REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1j0y_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 V N 2.558 122.405 119.914 -0.112 0.000 2.694 2 V HA 0.137 4.257 4.120 0.001 0.000 0.306 2 V C 0.532 176.636 176.094 0.017 0.000 1.054 2 V CA 1.072 63.349 62.300 -0.038 0.000 1.161 2 V CB -0.039 31.671 31.823 -0.189 0.000 0.916 2 V HN 0.988 nan 8.190 nan 0.000 0.490 3 N N 3.561 122.300 118.700 0.065 0.000 2.780 3 N HA -0.182 4.558 4.740 0.001 0.000 0.247 3 N C 1.032 176.609 175.510 0.112 0.000 1.076 3 N CA 1.109 54.211 53.050 0.086 0.000 0.688 3 N CB -1.315 37.209 38.487 0.062 0.000 0.957 3 N HN 1.486 nan 8.380 nan 0.000 0.551 4 G N -0.606 108.286 108.800 0.154 0.000 2.200 4 G HA2 -0.405 3.555 3.960 0.001 0.000 0.267 4 G HA3 -0.405 3.555 3.960 0.001 0.000 0.267 4 G C 0.342 175.301 174.900 0.098 0.000 0.993 4 G CA 1.647 46.845 45.100 0.164 0.000 0.701 4 G HN 0.891 nan 8.290 nan 0.000 0.524 5 K N -0.500 119.945 120.400 0.074 0.000 2.177 5 K HA 0.767 5.088 4.320 0.001 0.000 0.238 5 K C 0.906 177.517 176.600 0.018 0.000 1.015 5 K CA -0.478 55.839 56.287 0.049 0.000 0.922 5 K CB 1.287 33.809 32.500 0.037 0.000 1.127 5 K HN 0.325 nan 8.250 nan 0.000 0.469 6 G N 0.166 108.967 108.800 0.001 0.000 2.702 6 G HA2 0.382 4.342 3.960 0.001 0.000 0.254 6 G HA3 0.382 4.342 3.960 0.001 0.000 0.254 6 G C -0.035 174.845 174.900 -0.033 0.000 1.380 6 G CA -1.223 43.858 45.100 -0.032 0.000 1.042 6 G HN 0.785 nan 8.290 nan 0.000 0.557 7 M N -0.330 119.232 119.600 -0.063 0.000 2.198 7 M HA 0.305 4.786 4.480 0.001 0.000 0.315 7 M C 0.146 176.454 176.300 0.014 0.000 1.134 7 M CA -0.580 54.703 55.300 -0.028 0.000 1.171 7 M CB 0.348 32.855 32.600 -0.155 0.000 1.413 7 M HN 0.357 nan 8.290 nan 0.000 0.467 8 N N 1.457 120.211 118.700 0.090 0.000 2.475 8 N HA 0.181 4.921 4.740 0.001 0.000 0.267 8 N C -2.087 173.480 175.510 0.096 0.000 1.169 8 N CA -1.476 51.638 53.050 0.107 0.000 0.947 8 N CB 1.007 39.600 38.487 0.177 0.000 1.061 8 N HN 0.431 nan 8.380 nan 0.000 0.466 9 P HA -0.013 nan 4.420 nan 0.000 0.222 9 P C -0.048 177.273 177.300 0.036 0.000 1.147 9 P CA 0.983 64.099 63.100 0.025 0.000 0.790 9 P CB 0.364 32.069 31.700 0.007 0.000 0.780 10 D N -2.639 117.793 120.400 0.054 0.000 2.339 10 D HA -0.029 4.611 4.640 0.001 0.000 0.217 10 D C 0.397 176.712 176.300 0.026 0.000 1.050 10 D CA -0.156 53.857 54.000 0.021 0.000 0.856 10 D CB -0.779 40.033 40.800 0.019 0.000 0.922 10 D HN 0.210 nan 8.370 nan 0.000 0.518 11 Y N 2.568 122.867 120.300 -0.000 0.000 2.881 11 Y HA -0.072 4.479 4.550 0.001 0.000 0.335 11 Y C 0.148 176.003 175.900 -0.073 0.000 1.263 11 Y CA 0.353 58.469 58.100 0.027 0.000 1.572 11 Y CB 0.254 38.782 38.460 0.113 0.000 1.237 11 Y HN -0.332 nan 8.280 nan 0.000 0.568 12 K N 4.741 124.545 120.400 -0.992 0.000 2.477 12 K HA 0.759 5.079 4.320 0.001 0.000 0.255 12 K C -1.354 174.478 176.600 -1.279 0.000 0.952 12 K CA -0.772 54.918 56.287 -0.996 0.000 0.826 12 K CB 2.038 34.020 32.500 -0.863 0.000 1.331 12 K HN 0.626 nan 8.250 nan 0.000 0.437 13 A N 1.926 124.227 122.820 -0.866 0.000 2.337 13 A HA 0.795 5.116 4.320 0.001 0.000 0.329 13 A C -1.404 175.973 177.584 -0.345 0.000 1.146 13 A CA -0.495 51.282 52.037 -0.434 0.000 0.800 13 A CB 0.527 19.468 19.000 -0.098 0.000 1.220 13 A HN 0.606 nan 8.150 nan 0.000 0.472 14 Y N 0.322 120.817 120.300 0.325 0.000 2.602 14 Y HA 0.672 5.223 4.550 0.001 0.000 0.342 14 Y C -0.470 175.591 175.900 0.269 0.000 1.029 14 Y CA -1.089 57.195 58.100 0.306 0.000 1.080 14 Y CB 2.164 40.714 38.460 0.150 0.000 1.284 14 Y HN 0.612 nan 8.280 nan 0.000 0.485 15 L N 2.342 123.661 121.223 0.160 0.000 2.385 15 L HA 0.556 4.896 4.340 0.001 0.000 0.273 15 L C -1.151 175.683 176.870 -0.060 0.000 0.990 15 L CA -0.860 53.847 54.840 -0.222 0.000 0.821 15 L CB 1.608 43.141 42.059 -0.876 0.000 1.279 15 L HN 0.652 nan 8.230 nan 0.000 0.412 16 M N 4.011 123.580 119.600 -0.053 0.000 2.217 16 M HA 0.472 4.953 4.480 0.001 0.000 0.354 16 M C 0.449 176.782 176.300 0.056 0.000 1.225 16 M CA -0.168 55.121 55.300 -0.019 0.000 1.137 16 M CB 1.289 33.866 32.600 -0.039 0.000 1.576 16 M HN 0.853 nan 8.290 nan 0.000 0.461 17 A N 5.400 128.246 122.820 0.043 0.000 2.272 17 A HA 0.657 4.977 4.320 0.001 0.000 0.275 17 A C -2.496 175.074 177.584 -0.024 0.000 1.096 17 A CA -1.389 50.672 52.037 0.040 0.000 0.822 17 A CB -0.340 18.705 19.000 0.074 0.000 1.088 17 A HN 0.460 nan 8.150 nan 0.000 0.495 18 P HA 0.095 nan 4.420 nan 0.000 0.271 18 P C 0.577 177.887 177.300 0.016 0.000 1.233 18 P CA -0.397 62.674 63.100 -0.048 0.000 0.789 18 P CB 0.352 31.974 31.700 -0.130 0.000 0.951 19 L N 0.153 121.417 121.223 0.068 0.000 2.131 19 L HA 0.028 4.368 4.340 0.001 0.000 0.206 19 L C 1.054 178.018 176.870 0.156 0.000 1.087 19 L CA 1.711 56.653 54.840 0.170 0.000 0.767 19 L CB -1.057 41.077 42.059 0.124 0.000 0.917 19 L HN 0.317 nan 8.230 nan 0.000 0.441 20 K N 0.076 120.496 120.400 0.034 0.000 2.107 20 K HA 0.170 4.491 4.320 0.001 0.000 0.251 20 K C 0.170 176.743 176.600 -0.045 0.000 1.012 20 K CA -0.637 55.636 56.287 -0.022 0.000 0.920 20 K CB 0.707 33.169 32.500 -0.062 0.000 1.033 20 K HN -0.049 nan 8.250 nan 0.000 0.478 21 K N 1.393 121.718 120.400 -0.125 0.000 2.355 21 K HA 0.008 4.329 4.320 0.001 0.000 0.270 21 K C 1.375 177.873 176.600 -0.171 0.000 1.003 21 K CA -0.412 55.749 56.287 -0.210 0.000 0.957 21 K CB 0.358 32.574 32.500 -0.473 0.000 0.939 21 K HN 0.385 nan 8.250 nan 0.000 0.482 22 I N 3.598 124.066 120.570 -0.169 0.000 2.145 22 I HA -0.206 3.965 4.170 0.001 0.000 0.244 22 I C -0.831 174.975 176.117 -0.518 0.000 1.075 22 I CA 1.522 62.506 61.300 -0.527 0.000 1.332 22 I CB -1.985 35.316 38.000 -1.165 0.000 1.033 22 I HN 0.549 nan 8.210 nan 0.000 0.410 23 P HA -0.134 nan 4.420 nan 0.000 0.225 23 P C 1.235 178.419 177.300 -0.193 0.000 1.148 23 P CA 1.236 64.121 63.100 -0.359 0.000 0.779 23 P CB -0.064 31.517 31.700 -0.198 0.000 0.780 24 E N -1.386 118.711 120.200 -0.172 0.000 2.385 24 E HA 0.005 4.355 4.350 0.001 0.000 0.194 24 E C 1.367 177.906 176.600 -0.101 0.000 1.013 24 E CA 0.494 56.824 56.400 -0.116 0.000 0.866 24 E CB 0.034 29.669 29.700 -0.109 0.000 0.832 24 E HN 0.145 nan 8.360 nan 0.000 0.500 25 V N -0.313 119.527 119.914 -0.123 0.000 3.212 25 V HA 0.073 4.193 4.120 0.001 0.000 0.244 25 V C 1.003 177.069 176.094 -0.047 0.000 1.151 25 V CA 1.078 63.333 62.300 -0.074 0.000 1.119 25 V CB 1.215 32.992 31.823 -0.076 0.000 0.838 25 V HN 0.173 nan 8.190 nan 0.000 0.470 26 T N -0.109 114.388 114.554 -0.096 0.000 2.628 26 T HA 0.367 4.717 4.350 0.001 0.000 0.274 26 T C -1.772 172.850 174.700 -0.130 0.000 1.154 26 T CA 0.083 62.155 62.100 -0.047 0.000 1.144 26 T CB 1.084 69.995 68.868 0.071 0.000 1.734 26 T HN 0.511 nan 8.240 nan 0.000 0.449 27 N N -1.122 117.525 118.700 -0.089 0.000 2.405 27 N HA 0.427 5.167 4.740 0.001 0.000 0.285 27 N C 0.197 175.671 175.510 -0.060 0.000 1.262 27 N CA -0.911 52.062 53.050 -0.130 0.000 0.773 27 N CB 0.520 39.006 38.487 -0.002 0.000 1.490 27 N HN 0.718 nan 8.380 nan 0.000 0.486 28 W N -0.120 121.236 121.300 0.093 0.000 2.321 28 W HA -0.107 4.553 4.660 0.001 0.000 0.306 28 W C 1.524 178.138 176.519 0.158 0.000 1.217 28 W CA 0.908 58.331 57.345 0.129 0.000 1.257 28 W CB -0.092 29.413 29.460 0.075 0.000 1.145 28 W HN 0.644 nan 8.180 nan 0.000 0.509 29 E N -0.591 119.799 120.200 0.317 0.000 2.072 29 E HA -0.149 4.202 4.350 0.001 0.000 0.191 29 E C 2.074 178.778 176.600 0.173 0.000 0.985 29 E CA 2.040 58.562 56.400 0.205 0.000 0.801 29 E CB -0.946 28.840 29.700 0.143 0.000 0.750 29 E HN 0.071 nan 8.360 nan 0.000 0.452 30 T N 0.602 115.259 114.554 0.173 0.000 2.857 30 T HA -0.093 4.258 4.350 0.001 0.000 0.266 30 T C 1.436 176.271 174.700 0.225 0.000 1.048 30 T CA 0.834 63.031 62.100 0.162 0.000 1.139 30 T CB -0.377 68.580 68.868 0.148 0.000 0.874 30 T HN 0.142 nan 8.240 nan 0.000 0.455 31 F N 2.321 122.329 119.950 0.097 0.000 2.126 31 F HA -0.102 4.425 4.527 0.001 0.000 0.299 31 F C 2.136 178.004 175.800 0.114 0.000 1.096 31 F CA 1.361 59.426 58.000 0.110 0.000 1.255 31 F CB -0.403 38.618 39.000 0.036 0.000 0.997 31 F HN 0.195 nan 8.300 nan 0.000 0.479 32 E N -0.241 119.975 120.200 0.027 0.000 2.110 32 E HA -0.216 4.134 4.350 0.001 0.000 0.193 32 E C 1.935 178.495 176.600 -0.066 0.000 0.988 32 E CA 1.118 57.457 56.400 -0.101 0.000 0.804 32 E CB -0.241 29.472 29.700 0.022 0.000 0.745 32 E HN 0.386 nan 8.360 nan 0.000 0.458 33 N N 1.009 119.717 118.700 0.013 0.000 2.142 33 N HA -0.132 4.608 4.740 0.001 0.000 0.186 33 N C 1.280 176.812 175.510 0.038 0.000 1.023 33 N CA 1.037 54.102 53.050 0.026 0.000 0.852 33 N CB -0.207 38.301 38.487 0.035 0.000 0.998 33 N HN 0.138 nan 8.380 nan 0.000 0.424 34 D N 0.805 121.225 120.400 0.032 0.000 2.117 34 D HA -0.078 4.562 4.640 0.001 0.000 0.197 34 D C 2.139 178.424 176.300 -0.025 0.000 0.987 34 D CA 0.471 54.495 54.000 0.041 0.000 0.829 34 D CB -0.308 40.547 40.800 0.092 0.000 0.961 34 D HN 0.228 nan 8.370 nan 0.000 0.460 35 L N 0.354 121.474 121.223 -0.172 0.000 2.046 35 L HA -0.137 4.203 4.340 0.001 0.000 0.208 35 L C 2.532 179.359 176.870 -0.073 0.000 1.077 35 L CA 1.123 55.840 54.840 -0.204 0.000 0.747 35 L CB -0.268 41.567 42.059 -0.374 0.000 0.896 35 L HN -0.007 nan 8.230 nan 0.000 0.432 36 R N -0.983 119.506 120.500 -0.018 0.000 2.115 36 R HA -0.203 4.137 4.340 0.001 0.000 0.230 36 R C 2.147 178.535 176.300 0.147 0.000 1.111 36 R CA 1.516 57.644 56.100 0.047 0.000 0.976 36 R CB -0.334 29.997 30.300 0.052 0.000 0.870 36 R HN 0.571 nan 8.270 nan 0.000 0.445 37 W N 1.106 122.372 121.300 -0.057 0.000 2.409 37 W HA -0.110 4.551 4.660 0.001 0.000 0.299 37 W C 1.881 178.397 176.519 -0.005 0.000 1.203 37 W CA 1.053 58.376 57.345 -0.036 0.000 1.298 37 W CB -0.031 29.390 29.460 -0.064 0.000 1.127 37 W HN 0.116 nan 8.180 nan 0.000 0.528 38 A N 0.926 123.686 122.820 -0.099 0.000 1.902 38 A HA -0.253 4.068 4.320 0.001 0.000 0.217 38 A C 1.969 179.583 177.584 0.049 0.000 1.181 38 A CA 1.984 53.950 52.037 -0.118 0.000 0.623 38 A CB -0.954 17.904 19.000 -0.238 0.000 0.818 38 A HN 0.364 nan 8.150 nan 0.000 0.443 39 K N -0.841 119.570 120.400 0.017 0.000 2.097 39 K HA -0.230 4.090 4.320 0.001 0.000 0.206 39 K C 2.206 178.802 176.600 -0.007 0.000 1.049 39 K CA 1.701 58.008 56.287 0.034 0.000 0.933 39 K CB -0.114 32.394 32.500 0.013 0.000 0.717 39 K HN 0.434 nan 8.250 nan 0.000 0.442 40 Q N 0.790 120.562 119.800 -0.047 0.000 2.291 40 Q HA -0.041 4.299 4.340 0.001 0.000 0.205 40 Q C 0.661 176.541 176.000 -0.200 0.000 0.970 40 Q CA 1.329 57.084 55.803 -0.079 0.000 0.876 40 Q CB 0.164 28.904 28.738 0.004 0.000 0.935 40 Q HN 0.300 nan 8.270 nan 0.000 0.455 41 N N -1.153 117.381 118.700 -0.276 0.000 2.251 41 N HA 0.154 4.894 4.740 0.001 0.000 0.217 41 N C 0.086 175.493 175.510 -0.171 0.000 1.124 41 N CA 0.703 53.593 53.050 -0.266 0.000 0.843 41 N CB 1.140 39.399 38.487 -0.379 0.000 1.024 41 N HN 0.387 nan 8.380 nan 0.000 0.501 42 G N 0.714 109.446 108.800 -0.113 0.000 2.175 42 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 42 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 42 G C -0.152 174.685 174.900 -0.104 0.000 0.982 42 G CA -0.457 44.573 45.100 -0.117 0.000 0.641 42 G HN 0.236 nan 8.290 nan 0.000 0.527 43 F N 0.171 120.133 119.950 0.020 0.000 2.438 43 F HA 0.545 5.072 4.527 0.000 0.000 0.356 43 F C 1.325 177.160 175.800 0.060 0.000 1.099 43 F CA -0.436 57.578 58.000 0.023 0.000 1.185 43 F CB 0.799 39.769 39.000 -0.050 0.000 1.115 43 F HN 0.091 nan 8.300 nan 0.000 0.526 44 Y N 2.701 123.067 120.300 0.111 0.000 2.397 44 Y HA 0.482 5.032 4.550 0.001 0.000 0.292 44 Y C 0.654 176.676 175.900 0.204 0.000 1.115 44 Y CA 0.692 58.847 58.100 0.092 0.000 1.208 44 Y CB 0.202 38.654 38.460 -0.013 0.000 1.046 44 Y HN 0.516 nan 8.280 nan 0.000 0.552 45 A N -0.255 122.808 122.820 0.405 0.000 2.599 45 A HA 0.545 4.866 4.320 0.001 0.000 0.290 45 A C -2.140 175.611 177.584 0.278 0.000 1.101 45 A CA -0.600 51.608 52.037 0.284 0.000 0.674 45 A CB 0.515 19.713 19.000 0.331 0.000 1.277 45 A HN 0.129 nan 8.150 nan 0.000 0.419 46 I N 1.171 121.845 120.570 0.173 0.000 2.378 46 I HA 0.607 4.777 4.170 0.001 0.000 0.291 46 I C 0.452 176.637 176.117 0.114 0.000 0.992 46 I CA 0.272 61.667 61.300 0.159 0.000 1.154 46 I CB 1.904 40.047 38.000 0.238 0.000 1.315 46 I HN 0.819 nan 8.210 nan 0.000 0.448 47 T N 4.649 119.226 114.554 0.039 0.000 2.907 47 T HA 0.716 5.067 4.350 0.001 0.000 0.284 47 T C -0.624 173.975 174.700 -0.169 0.000 1.004 47 T CA -0.644 61.412 62.100 -0.073 0.000 1.063 47 T CB 1.493 70.305 68.868 -0.094 0.000 0.992 47 T HN 0.624 nan 8.240 nan 0.000 0.483 48 V N 1.954 121.640 119.914 -0.380 0.000 2.851 48 V HA 0.352 4.473 4.120 0.001 0.000 0.307 48 V C -1.527 174.013 176.094 -0.924 0.000 1.129 48 V CA -0.913 60.998 62.300 -0.647 0.000 0.932 48 V CB 2.164 33.384 31.823 -1.005 0.000 1.024 48 V HN 1.085 nan 8.190 nan 0.000 0.426 49 D N 5.886 125.787 120.400 -0.832 0.000 2.312 49 D HA 0.299 4.939 4.640 0.001 0.000 0.252 49 D C -0.890 174.711 176.300 -1.165 0.000 1.150 49 D CA 0.557 53.919 54.000 -1.064 0.000 0.870 49 D CB 1.091 41.060 40.800 -1.385 0.000 1.153 49 D HN 0.443 nan 8.370 nan 0.000 0.457 50 F N 1.852 121.385 119.950 -0.695 0.000 2.347 50 F HA 0.249 4.776 4.527 0.001 0.000 0.366 50 F C 0.012 175.563 175.800 -0.415 0.000 1.107 50 F CA -1.274 56.500 58.000 -0.376 0.000 1.058 50 F CB 0.792 39.712 39.000 -0.133 0.000 1.236 50 F HN 0.224 nan 8.300 nan 0.000 0.456 51 W N 3.870 125.271 121.300 0.168 0.000 2.253 51 W HA 0.025 4.685 4.660 0.000 0.000 0.322 51 W C 0.911 177.557 176.519 0.211 0.000 1.342 51 W CA -0.586 56.813 57.345 0.090 0.000 1.218 51 W CB 0.378 29.849 29.460 0.019 0.000 1.205 51 W HN 0.649 nan 8.180 nan 0.000 0.551 52 W N 2.815 124.229 121.300 0.189 0.000 2.342 52 W HA -0.145 4.515 4.660 0.001 0.000 0.297 52 W C 1.903 178.512 176.519 0.150 0.000 1.213 52 W CA 2.086 59.513 57.345 0.137 0.000 1.251 52 W CB -0.993 28.497 29.460 0.050 0.000 1.136 52 W HN 0.484 nan 8.180 nan 0.000 0.526 53 G N -0.303 108.634 108.800 0.229 0.000 2.470 53 G HA2 -0.262 3.699 3.960 0.001 0.000 0.220 53 G HA3 -0.262 3.699 3.960 0.001 0.000 0.220 53 G C 1.211 176.168 174.900 0.094 0.000 1.121 53 G CA 1.311 46.429 45.100 0.029 0.000 0.766 53 G HN 0.224 nan 8.290 nan 0.000 0.553 54 D N -0.023 120.504 120.400 0.211 0.000 2.259 54 D HA 0.078 4.718 4.640 0.001 0.000 0.216 54 D C 2.652 179.054 176.300 0.170 0.000 0.961 54 D CA 0.399 54.505 54.000 0.178 0.000 0.878 54 D CB -0.097 40.845 40.800 0.236 0.000 1.009 54 D HN 0.287 nan 8.370 nan 0.000 0.490 55 M N -0.179 119.569 119.600 0.247 0.000 2.419 55 M HA 0.009 4.490 4.480 0.001 0.000 0.264 55 M C 0.834 177.274 176.300 0.233 0.000 1.082 55 M CA 0.943 56.352 55.300 0.181 0.000 1.119 55 M CB 0.348 33.115 32.600 0.278 0.000 1.398 55 M HN -0.160 nan 8.290 nan 0.000 0.453 56 E N 0.400 120.790 120.200 0.317 0.000 4.120 56 E HA 0.067 4.418 4.350 0.001 0.000 0.202 56 E C 0.788 177.532 176.600 0.241 0.000 1.067 56 E CA -0.092 56.469 56.400 0.267 0.000 1.424 56 E CB 0.573 30.616 29.700 0.572 0.000 1.164 56 E HN 0.173 nan 8.360 nan 0.000 0.439 57 K N 0.462 120.942 120.400 0.134 0.000 1.978 57 K HA -0.137 4.184 4.320 0.001 0.000 0.214 57 K C 1.330 178.032 176.600 0.170 0.000 1.049 57 K CA 1.705 58.061 56.287 0.115 0.000 0.939 57 K CB 0.121 32.654 32.500 0.055 0.000 0.721 57 K HN 0.197 nan 8.250 nan 0.000 0.441 58 N N -0.136 118.587 118.700 0.038 0.000 2.331 58 N HA -0.009 4.731 4.740 0.001 0.000 0.180 58 N C 0.706 176.080 175.510 -0.227 0.000 1.019 58 N CA 1.248 54.276 53.050 -0.036 0.000 0.881 58 N CB 0.613 39.057 38.487 -0.071 0.000 0.972 58 N HN 0.387 nan 8.380 nan 0.000 0.435 59 G N -0.191 108.261 108.800 -0.579 0.000 2.328 59 G HA2 0.015 3.976 3.960 0.001 0.000 0.295 59 G HA3 0.015 3.976 3.960 0.001 0.000 0.295 59 G C -1.930 172.067 174.900 -1.505 0.000 1.413 59 G CA -0.778 43.534 45.100 -1.312 0.000 0.817 59 G HN -0.056 nan 8.290 nan 0.000 0.546 60 D N 0.775 120.088 120.400 -1.813 0.000 2.520 60 D HA 0.261 4.901 4.640 0.001 0.000 0.243 60 D C 1.016 176.913 176.300 -0.672 0.000 1.160 60 D CA 1.129 54.414 54.000 -1.192 0.000 0.877 60 D CB 0.460 40.827 40.800 -0.722 0.000 1.150 60 D HN 0.465 nan 8.370 nan 0.000 0.494 61 Q N 1.472 120.866 119.800 -0.676 0.000 2.460 61 Q HA -0.259 4.081 4.340 0.001 0.000 0.248 61 Q C -0.528 175.066 176.000 -0.676 0.000 0.847 61 Q CA 0.882 56.240 55.803 -0.741 0.000 1.214 61 Q CB -1.939 26.656 28.738 -0.239 0.000 1.523 61 Q HN 0.767 nan 8.270 nan 0.000 0.602 62 Q N 0.147 119.553 119.800 -0.657 0.000 2.810 62 Q HA 0.409 4.750 4.340 0.001 0.000 0.236 62 Q C -0.307 175.501 176.000 -0.321 0.000 1.278 62 Q CA -0.152 55.431 55.803 -0.368 0.000 1.065 62 Q CB 0.026 28.583 28.738 -0.302 0.000 1.364 62 Q HN 0.162 nan 8.270 nan 0.000 0.570 63 F N 0.768 120.674 119.950 -0.074 0.000 2.382 63 F HA 0.198 4.725 4.527 0.001 0.000 0.331 63 F C 0.723 176.342 175.800 -0.301 0.000 1.121 63 F CA -0.448 57.411 58.000 -0.235 0.000 1.183 63 F CB 0.902 39.754 39.000 -0.246 0.000 1.207 63 F HN 0.229 nan 8.300 nan 0.000 0.555 64 D N 1.985 122.219 120.400 -0.277 0.000 2.336 64 D HA 0.232 4.872 4.640 0.001 0.000 0.248 64 D C -0.734 175.385 176.300 -0.302 0.000 1.326 64 D CA -0.332 53.560 54.000 -0.179 0.000 0.973 64 D CB 0.149 40.929 40.800 -0.034 0.000 1.255 64 D HN 0.322 nan 8.370 nan 0.000 0.558 65 F N 1.312 121.340 119.950 0.130 0.000 2.639 65 F HA 0.093 4.620 4.527 0.001 0.000 0.302 65 F C 2.348 178.149 175.800 0.001 0.000 1.097 65 F CA -0.201 57.824 58.000 0.042 0.000 1.294 65 F CB 0.430 39.408 39.000 -0.036 0.000 1.027 65 F HN 0.277 nan 8.300 nan 0.000 0.550 66 S N -0.211 115.586 115.700 0.161 0.000 2.370 66 S HA -0.327 4.144 4.470 0.001 0.000 0.226 66 S C 1.979 176.647 174.600 0.114 0.000 1.033 66 S CA 1.306 59.578 58.200 0.120 0.000 1.011 66 S CB -0.991 62.280 63.200 0.117 0.000 0.852 66 S HN 0.528 nan 8.310 nan 0.000 0.457 67 Y N 2.827 123.179 120.300 0.087 0.000 2.145 67 Y HA 0.082 4.632 4.550 0.001 0.000 0.286 67 Y C 2.665 178.627 175.900 0.103 0.000 1.145 67 Y CA 0.849 59.041 58.100 0.154 0.000 1.148 67 Y CB -1.036 37.556 38.460 0.221 0.000 0.981 67 Y HN 0.323 nan 8.280 nan 0.000 0.507 68 A N 0.096 122.806 122.820 -0.183 0.000 1.933 68 A HA -0.236 4.084 4.320 0.001 0.000 0.218 68 A C 2.114 179.423 177.584 -0.458 0.000 1.175 68 A CA 1.930 53.584 52.037 -0.638 0.000 0.628 68 A CB -0.682 17.744 19.000 -0.957 0.000 0.814 68 A HN 0.676 nan 8.150 nan 0.000 0.444 69 Q N -1.364 118.232 119.800 -0.340 0.000 2.079 69 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 69 Q C 2.372 178.068 176.000 -0.507 0.000 0.974 69 Q CA 1.465 56.997 55.803 -0.453 0.000 0.840 69 Q CB -0.147 28.516 28.738 -0.126 0.000 0.898 69 Q HN 0.532 nan 8.270 nan 0.000 0.430 70 R N 0.632 120.905 120.500 -0.379 0.000 2.081 70 R HA -0.141 4.200 4.340 0.001 0.000 0.235 70 R C 1.746 177.616 176.300 -0.715 0.000 1.131 70 R CA 1.361 57.140 56.100 -0.535 0.000 0.960 70 R CB -0.784 29.215 30.300 -0.502 0.000 0.856 70 R HN 0.265 nan 8.270 nan 0.000 0.436 71 F N 0.476 120.021 119.950 -0.675 0.000 2.095 71 F HA -0.167 4.361 4.527 0.001 0.000 0.298 71 F C 2.052 177.743 175.800 -0.182 0.000 1.104 71 F CA 1.953 59.760 58.000 -0.322 0.000 1.232 71 F CB -0.558 38.358 39.000 -0.140 0.000 0.987 71 F HN 0.157 nan 8.300 nan 0.000 0.475 72 A N -0.346 122.449 122.820 -0.042 0.000 1.908 72 A HA -0.296 4.024 4.320 0.001 0.000 0.218 72 A C 2.035 179.470 177.584 -0.249 0.000 1.181 72 A CA 1.894 53.817 52.037 -0.189 0.000 0.627 72 A CB -1.019 17.593 19.000 -0.646 0.000 0.818 72 A HN 0.539 nan 8.150 nan 0.000 0.445 73 Q N 0.141 119.722 119.800 -0.365 0.000 2.084 73 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 73 Q C 2.244 178.159 176.000 -0.141 0.000 0.978 73 Q CA 2.275 57.972 55.803 -0.175 0.000 0.844 73 Q CB -0.575 28.047 28.738 -0.193 0.000 0.898 73 Q HN 0.536 nan 8.270 nan 0.000 0.426 74 S N -1.081 114.492 115.700 -0.210 0.000 2.383 74 S HA -0.082 4.389 4.470 0.001 0.000 0.227 74 S C 1.819 176.377 174.600 -0.069 0.000 1.026 74 S CA 1.034 59.184 58.200 -0.083 0.000 0.981 74 S CB -0.205 63.055 63.200 0.100 0.000 0.818 74 S HN 0.269 nan 8.310 nan 0.000 0.472 75 V N 1.649 121.516 119.914 -0.079 0.000 2.427 75 V HA -0.148 3.973 4.120 0.001 0.000 0.248 75 V C 2.341 178.410 176.094 -0.041 0.000 1.051 75 V CA 1.627 63.887 62.300 -0.067 0.000 1.048 75 V CB -0.439 31.405 31.823 0.036 0.000 0.666 75 V HN 0.413 nan 8.190 nan 0.000 0.456 76 K N 0.118 120.510 120.400 -0.013 0.000 2.097 76 K HA -0.177 4.143 4.320 0.001 0.000 0.205 76 K C 2.032 178.626 176.600 -0.010 0.000 1.050 76 K CA 1.519 57.812 56.287 0.010 0.000 0.938 76 K CB -0.105 32.430 32.500 0.058 0.000 0.718 76 K HN 0.426 nan 8.250 nan 0.000 0.442 77 N N 0.818 119.505 118.700 -0.022 0.000 2.120 77 N HA -0.147 4.593 4.740 0.001 0.000 0.188 77 N C 1.479 176.972 175.510 -0.028 0.000 1.024 77 N CA 1.481 54.519 53.050 -0.020 0.000 0.852 77 N CB -0.363 38.113 38.487 -0.018 0.000 1.003 77 N HN 0.257 nan 8.380 nan 0.000 0.424 78 A N -0.191 122.596 122.820 -0.054 0.000 2.206 78 A HA 0.335 4.655 4.320 0.001 0.000 0.211 78 A C 1.389 178.943 177.584 -0.051 0.000 1.158 78 A CA 0.941 52.938 52.037 -0.067 0.000 0.761 78 A CB -0.527 18.391 19.000 -0.137 0.000 0.801 78 A HN 0.360 nan 8.150 nan 0.000 0.473 79 G N -1.715 107.060 108.800 -0.043 0.000 2.182 79 G HA2 -0.203 3.757 3.960 0.001 0.000 0.248 79 G HA3 -0.203 3.757 3.960 0.001 0.000 0.248 79 G C 0.038 174.904 174.900 -0.058 0.000 1.042 79 G CA 0.613 45.691 45.100 -0.037 0.000 0.775 79 G HN 0.293 nan 8.290 nan 0.000 0.501 80 M N -1.192 118.366 119.600 -0.071 0.000 2.852 80 M HA 0.581 5.062 4.480 0.001 0.000 0.301 80 M C 0.347 176.589 176.300 -0.096 0.000 1.229 80 M CA -0.542 54.700 55.300 -0.097 0.000 0.832 80 M CB 1.652 34.200 32.600 -0.087 0.000 1.726 80 M HN 0.016 nan 8.290 nan 0.000 0.497 81 K N 1.374 121.691 120.400 -0.137 0.000 2.306 81 K HA 0.779 5.099 4.320 0.001 0.000 0.236 81 K C -0.812 175.795 176.600 0.011 0.000 1.013 81 K CA -0.594 55.632 56.287 -0.101 0.000 0.857 81 K CB 2.528 34.868 32.500 -0.266 0.000 1.214 81 K HN 0.780 nan 8.250 nan 0.000 0.449 82 M N -0.675 118.959 119.600 0.057 0.000 2.593 82 M HA 0.579 5.059 4.480 0.001 0.000 0.290 82 M C -1.256 175.061 176.300 0.028 0.000 1.244 82 M CA -0.850 54.513 55.300 0.105 0.000 0.857 82 M CB 1.842 34.576 32.600 0.223 0.000 1.738 82 M HN 0.395 nan 8.290 nan 0.000 0.461 83 I N 2.256 122.816 120.570 -0.017 0.000 2.495 83 I HA 0.435 4.605 4.170 0.001 0.000 0.277 83 I C -2.539 173.512 176.117 -0.110 0.000 1.045 83 I CA -1.850 59.393 61.300 -0.094 0.000 1.135 83 I CB 1.785 39.699 38.000 -0.144 0.000 1.241 83 I HN 0.434 nan 8.210 nan 0.000 0.469 84 P HA 0.315 nan 4.420 nan 0.000 0.275 84 P C -0.653 176.500 177.300 -0.244 0.000 1.228 84 P CA -0.079 62.931 63.100 -0.151 0.000 0.786 84 P CB 0.858 32.672 31.700 0.189 0.000 0.927 85 I N 3.295 123.644 120.570 -0.368 0.000 2.382 85 I HA 0.316 4.487 4.170 0.001 0.000 0.286 85 I C 0.239 176.118 176.117 -0.397 0.000 1.002 85 I CA -0.607 60.500 61.300 -0.322 0.000 1.135 85 I CB 1.067 38.858 38.000 -0.348 0.000 1.288 85 I HN 0.140 nan 8.210 nan 0.000 0.448 86 I N 5.563 125.896 120.570 -0.395 0.000 2.278 86 I HA 0.050 4.221 4.170 0.001 0.000 0.300 86 I C 0.329 176.285 176.117 -0.268 0.000 1.174 86 I CA 0.262 61.321 61.300 -0.401 0.000 1.347 86 I CB -0.122 37.610 38.000 -0.446 0.000 1.473 86 I HN 0.537 nan 8.210 nan 0.000 0.595 87 S N 3.541 119.049 115.700 -0.320 0.000 2.701 87 S HA 0.048 4.519 4.470 0.001 0.000 0.317 87 S C 1.344 175.885 174.600 -0.099 0.000 1.149 87 S CA -0.494 57.506 58.200 -0.332 0.000 1.052 87 S CB -0.105 62.550 63.200 -0.909 0.000 1.257 87 S HN 0.726 nan 8.310 nan 0.000 0.532 88 T N -0.302 114.247 114.554 -0.009 0.000 3.272 88 T HA 0.053 4.403 4.350 0.001 0.000 0.250 88 T C 0.550 175.482 174.700 0.387 0.000 1.082 88 T CA -0.293 61.887 62.100 0.133 0.000 0.968 88 T CB -0.512 68.119 68.868 -0.396 0.000 1.015 88 T HN 0.763 nan 8.240 nan 0.000 0.563 89 H N -0.821 118.457 119.070 0.347 0.000 2.737 89 H HA 0.528 5.085 4.556 0.001 0.000 0.358 89 H C -0.724 174.829 175.328 0.375 0.000 1.187 89 H CA -1.106 55.146 56.048 0.340 0.000 1.221 89 H CB 1.278 31.202 29.762 0.271 0.000 1.799 89 H HN 0.200 nan 8.280 nan 0.000 0.568 90 Q N 0.681 120.684 119.800 0.338 0.000 2.293 90 Q HA 0.295 4.636 4.340 0.001 0.000 0.251 90 Q C -1.035 174.976 176.000 0.018 0.000 0.930 90 Q CA -0.628 55.247 55.803 0.121 0.000 0.893 90 Q CB 1.031 29.830 28.738 0.101 0.000 1.215 90 Q HN 0.587 nan 8.270 nan 0.000 0.425 91 c N 3.748 122.089 118.600 -0.431 0.000 2.307 91 c HA 0.880 5.450 4.570 0.001 0.000 0.340 91 c C 0.101 173.992 174.090 -0.332 0.000 1.275 91 c CA 1.051 56.993 56.329 -0.645 0.000 1.811 91 c CB -0.770 40.777 42.510 -1.605 0.000 2.372 91 c HN 0.974 nan 8.230 nan 0.000 0.531 92 G N 3.680 112.382 108.800 -0.164 0.000 2.697 92 G HA2 0.471 4.432 3.960 0.001 0.000 0.684 92 G HA3 0.471 4.432 3.960 0.001 0.000 0.684 92 G C 0.420 175.290 174.900 -0.049 0.000 1.274 92 G CA 0.246 45.281 45.100 -0.109 0.000 0.806 92 G HN 2.283 nan 8.290 nan 0.000 0.644 93 G N 0.551 109.330 108.800 -0.035 0.000 2.258 93 G HA2 -0.245 3.715 3.960 0.001 0.000 0.233 93 G HA3 -0.245 3.715 3.960 0.001 0.000 0.233 93 G C 0.325 175.222 174.900 -0.005 0.000 1.006 93 G CA 0.757 45.845 45.100 -0.019 0.000 0.620 93 G HN 1.268 nan 8.290 nan 0.000 0.511 94 N N 0.240 118.944 118.700 0.007 0.000 2.489 94 N HA 0.474 5.214 4.740 0.001 0.000 0.284 94 N C 0.526 176.051 175.510 0.025 0.000 1.158 94 N CA -0.233 52.830 53.050 0.022 0.000 0.965 94 N CB 1.840 40.348 38.487 0.034 0.000 1.195 94 N HN 0.102 nan 8.380 nan 0.000 0.506 95 V N 1.241 121.175 119.914 0.034 0.000 2.486 95 V HA 0.118 4.238 4.120 0.001 0.000 0.290 95 V C 1.429 177.536 176.094 0.021 0.000 0.991 95 V CA 1.051 63.363 62.300 0.020 0.000 1.142 95 V CB -0.373 31.457 31.823 0.011 0.000 0.926 95 V HN 1.052 nan 8.190 nan 0.000 0.472 96 G N 3.926 112.734 108.800 0.014 0.000 2.131 96 G HA2 -0.172 3.789 3.960 0.001 0.000 0.223 96 G HA3 -0.172 3.789 3.960 0.001 0.000 0.223 96 G C -0.238 174.676 174.900 0.025 0.000 0.990 96 G CA -0.140 44.972 45.100 0.020 0.000 0.671 96 G HN 0.688 nan 8.290 nan 0.000 0.521 97 D N 1.068 121.476 120.400 0.015 0.000 2.411 97 D HA 0.457 5.098 4.640 0.001 0.000 0.225 97 D C -0.490 175.797 176.300 -0.021 0.000 1.156 97 D CA -0.071 53.931 54.000 0.003 0.000 0.874 97 D CB 1.265 42.061 40.800 -0.007 0.000 1.034 97 D HN 0.148 nan 8.370 nan 0.000 0.502 98 D N 2.524 122.913 120.400 -0.018 0.000 2.505 98 D HA 0.294 4.934 4.640 0.001 0.000 0.242 98 D C -0.781 175.481 176.300 -0.063 0.000 1.136 98 D CA -0.404 53.577 54.000 -0.032 0.000 0.954 98 D CB -0.354 40.439 40.800 -0.012 0.000 1.002 98 D HN 0.433 nan 8.370 nan 0.000 0.512 99 c N 1.126 119.663 118.600 -0.105 0.000 3.056 99 c HA 0.678 5.249 4.570 0.001 0.000 0.336 99 c C -1.310 172.661 174.090 -0.199 0.000 1.356 99 c CA -1.189 55.037 56.329 -0.172 0.000 1.216 99 c CB 0.996 43.352 42.510 -0.257 0.000 1.391 99 c HN 0.443 nan 8.230 nan 0.000 0.445 100 N N -0.249 118.301 118.700 -0.250 0.000 2.827 100 N HA 0.519 5.259 4.740 0.001 0.000 0.240 100 N C -1.670 173.681 175.510 -0.265 0.000 1.352 100 N CA -0.175 52.742 53.050 -0.221 0.000 0.760 100 N CB 1.223 39.625 38.487 -0.142 0.000 1.426 100 N HN 0.945 nan 8.380 nan 0.000 0.561 101 V N 4.296 123.983 119.914 -0.379 0.000 2.380 101 V HA 0.497 4.617 4.120 0.001 0.000 0.268 101 V C -2.071 173.875 176.094 -0.247 0.000 1.008 101 V CA -1.141 60.942 62.300 -0.362 0.000 0.823 101 V CB 1.163 32.606 31.823 -0.635 0.000 1.053 101 V HN 0.433 nan 8.190 nan 0.000 0.446 102 P HA 0.353 nan 4.420 nan 0.000 0.274 102 P C 0.235 177.507 177.300 -0.048 0.000 1.246 102 P CA -0.296 62.777 63.100 -0.046 0.000 0.795 102 P CB 1.422 33.112 31.700 -0.016 0.000 1.006 103 I N -2.526 118.031 120.570 -0.021 0.000 2.882 103 I HA 0.290 4.460 4.170 0.001 0.000 0.286 103 I C -2.313 173.538 176.117 -0.444 0.000 1.139 103 I CA -2.581 58.578 61.300 -0.235 0.000 1.379 103 I CB -0.974 36.871 38.000 -0.258 0.000 1.410 103 I HN 0.087 nan 8.210 nan 0.000 0.594 104 P HA -0.012 nan 4.420 nan 0.000 0.259 104 P C 0.264 177.072 177.300 -0.819 0.000 1.163 104 P CA 0.463 63.074 63.100 -0.815 0.000 0.760 104 P CB 0.602 31.550 31.700 -1.254 0.000 0.762 105 S N 3.149 118.643 115.700 -0.344 0.000 2.399 105 S HA -0.133 4.338 4.470 0.001 0.000 0.231 105 S C 1.499 176.027 174.600 -0.120 0.000 1.022 105 S CA 0.858 59.008 58.200 -0.084 0.000 0.983 105 S CB -0.590 62.643 63.200 0.054 0.000 0.803 105 S HN 0.702 nan 8.310 nan 0.000 0.480 106 W N 1.287 122.517 121.300 -0.118 0.000 2.421 106 W HA 0.002 4.663 4.660 0.001 0.000 0.270 106 W C 1.305 177.733 176.519 -0.153 0.000 1.233 106 W CA 0.377 57.661 57.345 -0.101 0.000 1.226 106 W CB -1.274 28.119 29.460 -0.112 0.000 1.121 106 W HN 0.064 nan 8.180 nan 0.000 0.579 107 V N 1.242 120.525 119.914 -1.052 0.000 2.332 107 V HA -0.318 3.802 4.120 0.001 0.000 0.248 107 V C 2.155 177.928 176.094 -0.536 0.000 1.055 107 V CA 2.548 64.232 62.300 -1.026 0.000 1.038 107 V CB -1.158 29.765 31.823 -1.501 0.000 0.651 107 V HN 0.224 nan 8.190 nan 0.000 0.450 108 W N 0.438 121.625 121.300 -0.190 0.000 2.421 108 W HA -0.111 4.549 4.660 0.001 0.000 0.270 108 W C 2.069 178.581 176.519 -0.012 0.000 1.233 108 W CA 0.938 58.241 57.345 -0.070 0.000 1.226 108 W CB -0.769 28.649 29.460 -0.070 0.000 1.121 108 W HN 0.324 nan 8.180 nan 0.000 0.579 109 N N -0.047 118.755 118.700 0.169 0.000 2.461 109 N HA -0.108 4.632 4.740 0.001 0.000 0.188 109 N C 1.603 177.181 175.510 0.114 0.000 1.134 109 N CA 0.286 53.423 53.050 0.146 0.000 0.878 109 N CB -0.087 38.487 38.487 0.144 0.000 0.972 109 N HN 0.124 nan 8.380 nan 0.000 0.456 110 Q N 0.457 120.312 119.800 0.093 0.000 2.369 110 Q HA 0.059 4.399 4.340 0.001 0.000 0.206 110 Q C 0.042 176.071 176.000 0.048 0.000 0.963 110 Q CA 1.082 56.930 55.803 0.076 0.000 0.894 110 Q CB 0.285 29.059 28.738 0.061 0.000 0.965 110 Q HN 0.228 nan 8.270 nan 0.000 0.475 111 K N -0.014 120.418 120.400 0.054 0.000 2.371 111 K HA 0.267 4.588 4.320 0.001 0.000 0.251 111 K C 0.665 177.297 176.600 0.053 0.000 0.934 111 K CA -0.217 56.085 56.287 0.025 0.000 0.798 111 K CB 1.970 34.454 32.500 -0.026 0.000 1.204 111 K HN -0.060 nan 8.250 nan 0.000 0.427 112 S N -0.661 115.060 115.700 0.035 0.000 2.486 112 S HA -0.048 4.423 4.470 0.001 0.000 0.220 112 S C 0.589 175.219 174.600 0.050 0.000 1.011 112 S CA 0.190 58.420 58.200 0.050 0.000 0.921 112 S CB -0.221 63.004 63.200 0.042 0.000 0.785 112 S HN 0.665 nan 8.310 nan 0.000 0.517 113 D N 2.531 122.940 120.400 0.014 0.000 2.453 113 D HA 0.202 4.843 4.640 0.001 0.000 0.282 113 D C -0.077 176.209 176.300 -0.023 0.000 1.222 113 D CA -0.219 53.782 54.000 0.001 0.000 1.079 113 D CB -0.064 40.718 40.800 -0.030 0.000 1.128 113 D HN 0.241 nan 8.370 nan 0.000 0.568 114 D N -2.257 118.079 120.400 -0.106 0.000 2.593 114 D HA 0.041 4.681 4.640 0.001 0.000 0.241 114 D C 0.856 176.837 176.300 -0.531 0.000 1.257 114 D CA -0.208 53.573 54.000 -0.364 0.000 0.828 114 D CB -0.396 40.229 40.800 -0.293 0.000 1.049 114 D HN 0.235 nan 8.370 nan 0.000 0.490 115 S N -0.145 115.274 115.700 -0.468 0.000 2.447 115 S HA -0.067 4.404 4.470 0.001 0.000 0.233 115 S C 1.803 176.133 174.600 -0.449 0.000 1.006 115 S CA 0.241 58.006 58.200 -0.725 0.000 0.957 115 S CB -0.538 61.765 63.200 -1.494 0.000 0.773 115 S HN 0.329 nan 8.310 nan 0.000 0.507 116 L N -0.039 121.019 121.223 -0.275 0.000 2.341 116 L HA 0.210 4.550 4.340 0.001 0.000 0.214 116 L C 1.079 178.025 176.870 0.126 0.000 1.115 116 L CA 0.233 55.066 54.840 -0.011 0.000 0.820 116 L CB -0.401 41.811 42.059 0.254 0.000 0.944 116 L HN 0.532 nan 8.230 nan 0.000 0.452 117 Y N -2.927 117.384 120.300 0.018 0.000 2.753 117 Y HA 0.681 5.231 4.550 0.001 0.000 0.324 117 Y C -0.573 175.212 175.900 -0.191 0.000 1.147 117 Y CA -2.125 55.948 58.100 -0.046 0.000 1.173 117 Y CB 0.314 38.759 38.460 -0.025 0.000 1.361 117 Y HN -0.302 nan 8.280 nan 0.000 0.545 118 F N 0.434 120.615 119.950 0.386 0.000 2.458 118 F HA 0.638 5.165 4.527 0.001 0.000 0.330 118 F C -0.221 175.781 175.800 0.336 0.000 1.082 118 F CA -0.875 57.303 58.000 0.297 0.000 0.995 118 F CB 2.062 41.220 39.000 0.263 0.000 1.170 118 F HN 0.382 nan 8.300 nan 0.000 0.478 119 K N 1.288 121.980 120.400 0.488 0.000 2.507 119 K HA 0.464 4.785 4.320 0.001 0.000 0.252 119 K C -0.423 176.425 176.600 0.415 0.000 0.943 119 K CA -0.472 56.050 56.287 0.392 0.000 0.808 119 K CB 1.437 34.148 32.500 0.350 0.000 1.142 119 K HN 0.731 nan 8.250 nan 0.000 0.426 120 S N 2.327 118.200 115.700 0.288 0.000 2.640 120 S HA 0.125 4.595 4.470 0.001 0.000 0.262 120 S C 0.877 175.481 174.600 0.007 0.000 1.232 120 S CA -0.155 58.183 58.200 0.231 0.000 0.988 120 S CB 0.757 64.025 63.200 0.114 0.000 1.034 120 S HN 0.730 nan 8.310 nan 0.000 0.569 121 E N 0.425 120.466 120.200 -0.264 0.000 2.097 121 E HA -0.140 4.211 4.350 0.001 0.000 0.196 121 E C 1.609 177.951 176.600 -0.430 0.000 1.000 121 E CA 1.741 57.657 56.400 -0.808 0.000 0.804 121 E CB -0.536 28.910 29.700 -0.424 0.000 0.740 121 E HN 0.910 nan 8.360 nan 0.000 0.454 122 T N -2.885 111.560 114.554 -0.181 0.000 3.235 122 T HA 0.358 4.709 4.350 0.001 0.000 0.251 122 T C 1.202 175.880 174.700 -0.037 0.000 1.060 122 T CA 0.191 62.233 62.100 -0.095 0.000 0.949 122 T CB 0.621 69.456 68.868 -0.054 0.000 1.020 122 T HN 0.289 nan 8.240 nan 0.000 0.564 123 G N 1.052 109.845 108.800 -0.011 0.000 2.132 123 G HA2 -0.237 3.723 3.960 0.001 0.000 0.234 123 G HA3 -0.237 3.723 3.960 0.001 0.000 0.234 123 G C 0.069 175.011 174.900 0.069 0.000 0.989 123 G CA -0.039 45.092 45.100 0.052 0.000 0.676 123 G HN 0.671 nan 8.290 nan 0.000 0.522 124 T N 1.117 115.712 114.554 0.068 0.000 2.779 124 T HA 0.464 4.814 4.350 0.001 0.000 0.296 124 T C 0.647 175.416 174.700 0.115 0.000 0.938 124 T CA -0.196 61.943 62.100 0.066 0.000 1.119 124 T CB 2.140 71.037 68.868 0.050 0.000 0.891 124 T HN 0.364 nan 8.240 nan 0.000 0.526 125 V N 5.361 125.322 119.914 0.078 0.000 2.498 125 V HA 0.282 4.403 4.120 0.001 0.000 0.279 125 V C 0.545 176.679 176.094 0.066 0.000 1.048 125 V CA -0.715 61.640 62.300 0.092 0.000 0.967 125 V CB 1.019 32.797 31.823 -0.074 0.000 0.988 125 V HN 0.794 nan 8.190 nan 0.000 0.473 126 N N 4.242 123.062 118.700 0.200 0.000 2.342 126 N HA 0.415 5.155 4.740 0.001 0.000 0.293 126 N C -0.410 175.245 175.510 0.242 0.000 1.026 126 N CA -0.549 52.614 53.050 0.189 0.000 0.857 126 N CB 1.849 40.465 38.487 0.215 0.000 1.256 126 N HN 0.623 nan 8.380 nan 0.000 0.484 127 K N 2.113 122.559 120.400 0.076 0.000 2.826 127 K HA 0.090 4.411 4.320 0.001 0.000 0.206 127 K C 0.501 177.265 176.600 0.274 0.000 1.116 127 K CA -0.036 56.265 56.287 0.023 0.000 1.045 127 K CB 0.664 32.811 32.500 -0.589 0.000 0.758 127 K HN 0.633 nan 8.250 nan 0.000 0.465 128 E N 0.083 120.451 120.200 0.281 0.000 2.478 128 E HA -0.001 4.350 4.350 0.001 0.000 0.194 128 E C 0.286 177.109 176.600 0.372 0.000 1.045 128 E CA 0.431 56.993 56.400 0.270 0.000 0.868 128 E CB 0.522 30.318 29.700 0.160 0.000 0.885 128 E HN -0.081 nan 8.360 nan 0.000 0.505 129 T N -0.080 114.764 114.554 0.484 0.000 2.886 129 T HA 0.311 4.662 4.350 0.001 0.000 0.330 129 T C -1.356 173.666 174.700 0.538 0.000 1.488 129 T CA -0.769 61.622 62.100 0.485 0.000 1.054 129 T CB 1.058 70.177 68.868 0.417 0.000 1.348 129 T HN 0.136 nan 8.240 nan 0.000 0.489 130 L N 3.599 125.049 121.223 0.379 0.000 2.453 130 L HA 0.326 4.667 4.340 0.001 0.000 0.272 130 L C 1.049 177.950 176.870 0.052 0.000 1.182 130 L CA -0.596 54.364 54.840 0.198 0.000 0.858 130 L CB 0.383 42.510 42.059 0.114 0.000 1.120 130 L HN 0.614 nan 8.230 nan 0.000 0.474 131 N N 5.720 124.285 118.700 -0.226 0.000 2.452 131 N HA 0.038 4.778 4.740 0.001 0.000 0.266 131 N C -1.520 173.821 175.510 -0.282 0.000 1.209 131 N CA -1.382 51.326 53.050 -0.570 0.000 0.929 131 N CB 1.249 39.302 38.487 -0.723 0.000 1.063 131 N HN 0.343 nan 8.380 nan 0.000 0.472 132 P HA -0.140 nan 4.420 nan 0.000 0.226 132 P C 1.513 178.719 177.300 -0.158 0.000 1.146 132 P CA 0.774 63.640 63.100 -0.390 0.000 0.773 132 P CB 0.431 31.735 31.700 -0.660 0.000 0.772 133 L N -0.387 120.795 121.223 -0.069 0.000 2.141 133 L HA -0.050 4.290 4.340 0.001 0.000 0.209 133 L C 1.830 178.829 176.870 0.215 0.000 1.094 133 L CA 0.893 55.810 54.840 0.129 0.000 0.763 133 L CB -0.723 41.521 42.059 0.307 0.000 0.908 133 L HN -0.085 nan 8.230 nan 0.000 0.437 134 A N -0.311 122.535 122.820 0.043 0.000 3.074 134 A HA 0.136 4.457 4.320 0.001 0.000 0.251 134 A C 1.690 179.245 177.584 -0.049 0.000 1.695 134 A CA 0.373 52.380 52.037 -0.049 0.000 1.343 134 A CB -0.476 18.419 19.000 -0.175 0.000 1.078 134 A HN 0.435 nan 8.150 nan 0.000 0.644 135 S N 0.686 116.389 115.700 0.006 0.000 2.442 135 S HA -0.202 4.269 4.470 0.001 0.000 0.236 135 S C 1.443 176.020 174.600 -0.039 0.000 1.007 135 S CA 1.166 59.353 58.200 -0.022 0.000 0.965 135 S CB -0.295 62.916 63.200 0.018 0.000 0.773 135 S HN 0.767 nan 8.310 nan 0.000 0.504 136 D N 2.059 122.451 120.400 -0.013 0.000 2.117 136 D HA -0.090 4.550 4.640 0.001 0.000 0.198 136 D C 1.968 178.249 176.300 -0.032 0.000 0.982 136 D CA 1.076 55.070 54.000 -0.011 0.000 0.828 136 D CB -0.815 39.992 40.800 0.012 0.000 0.967 136 D HN 0.433 nan 8.370 nan 0.000 0.464 137 V N 1.206 121.090 119.914 -0.050 0.000 2.379 137 V HA -0.168 3.952 4.120 0.001 0.000 0.245 137 V C 2.720 178.764 176.094 -0.083 0.000 1.044 137 V CA 0.816 63.091 62.300 -0.041 0.000 1.036 137 V CB -0.301 31.488 31.823 -0.055 0.000 0.664 137 V HN 0.162 nan 8.190 nan 0.000 0.453 138 I N 0.258 120.715 120.570 -0.189 0.000 2.179 138 I HA -0.232 3.938 4.170 0.001 0.000 0.242 138 I C 2.627 178.526 176.117 -0.362 0.000 1.088 138 I CA 1.808 62.838 61.300 -0.451 0.000 1.357 138 I CB -1.120 36.584 38.000 -0.492 0.000 1.051 138 I HN 0.339 nan 8.210 nan 0.000 0.409 139 R N 1.385 121.768 120.500 -0.195 0.000 2.080 139 R HA -0.241 4.099 4.340 0.001 0.000 0.236 139 R C 2.399 178.653 176.300 -0.076 0.000 1.137 139 R CA 2.129 58.155 56.100 -0.123 0.000 0.943 139 R CB -0.188 30.073 30.300 -0.065 0.000 0.846 139 R HN 0.274 nan 8.270 nan 0.000 0.431 140 K N 0.078 120.459 120.400 -0.032 0.000 1.973 140 K HA -0.172 4.148 4.320 0.001 0.000 0.212 140 K C 1.896 178.535 176.600 0.064 0.000 1.047 140 K CA 1.805 58.108 56.287 0.026 0.000 0.937 140 K CB -0.049 32.484 32.500 0.056 0.000 0.721 140 K HN 0.137 nan 8.250 nan 0.000 0.440 141 E N 0.004 120.265 120.200 0.101 0.000 2.051 141 E HA -0.187 4.163 4.350 0.001 0.000 0.192 141 E C 2.184 178.812 176.600 0.047 0.000 0.991 141 E CA 1.309 57.826 56.400 0.195 0.000 0.799 141 E CB -0.429 29.479 29.700 0.348 0.000 0.748 141 E HN 0.439 nan 8.360 nan 0.000 0.449 142 Y N 0.737 120.798 120.300 -0.398 0.000 2.263 142 Y HA 0.015 4.566 4.550 0.001 0.000 0.292 142 Y C 2.560 177.987 175.900 -0.788 0.000 1.130 142 Y CA 0.781 58.408 58.100 -0.787 0.000 1.179 142 Y CB -1.125 36.823 38.460 -0.854 0.000 0.998 142 Y HN 0.082 nan 8.280 nan 0.000 0.532 143 G N -0.235 108.422 108.800 -0.238 0.000 2.421 143 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 143 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 143 G C 1.562 176.426 174.900 -0.060 0.000 1.171 143 G CA 0.993 46.006 45.100 -0.144 0.000 0.775 143 G HN 0.401 nan 8.290 nan 0.000 0.543 144 E N -0.385 119.830 120.200 0.024 0.000 2.051 144 E HA -0.090 4.260 4.350 0.001 0.000 0.192 144 E C 2.395 179.101 176.600 0.177 0.000 0.991 144 E CA 0.793 57.286 56.400 0.155 0.000 0.799 144 E CB -0.185 29.683 29.700 0.280 0.000 0.748 144 E HN 0.325 nan 8.360 nan 0.000 0.449 145 L N 0.340 121.640 121.223 0.129 0.000 2.017 145 L HA -0.182 4.158 4.340 0.001 0.000 0.208 145 L C 1.996 178.941 176.870 0.126 0.000 1.073 145 L CA 1.700 56.611 54.840 0.117 0.000 0.745 145 L CB -0.552 41.452 42.059 -0.092 0.000 0.894 145 L HN 0.231 nan 8.230 nan 0.000 0.432 146 Y N -1.032 119.223 120.300 -0.074 0.000 2.181 146 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 146 Y C 2.451 178.216 175.900 -0.225 0.000 1.146 146 Y CA 1.018 59.043 58.100 -0.124 0.000 1.164 146 Y CB -0.514 37.790 38.460 -0.259 0.000 0.982 146 Y HN 0.219 nan 8.280 nan 0.000 0.515 147 T N 0.000 114.538 114.554 -0.026 0.000 2.777 147 T HA -0.168 4.182 4.350 0.001 0.000 0.266 147 T C 2.080 176.726 174.700 -0.091 0.000 1.040 147 T CA 1.135 63.185 62.100 -0.083 0.000 1.141 147 T CB -0.402 68.442 68.868 -0.040 0.000 0.868 147 T HN 0.442 nan 8.240 nan 0.000 0.444 148 A N 0.608 123.346 122.820 -0.137 0.000 1.968 148 A HA 0.059 4.380 4.320 0.001 0.000 0.217 148 A C 1.973 179.215 177.584 -0.571 0.000 1.169 148 A CA 0.963 52.814 52.037 -0.309 0.000 0.638 148 A CB -0.832 17.788 19.000 -0.633 0.000 0.812 148 A HN 0.493 nan 8.150 nan 0.000 0.446 149 F N 0.950 120.543 119.950 -0.595 0.000 2.146 149 F HA 0.003 4.530 4.527 0.001 0.000 0.298 149 F C 2.473 178.106 175.800 -0.279 0.000 1.096 149 F CA 1.004 58.595 58.000 -0.682 0.000 1.275 149 F CB -0.313 38.563 39.000 -0.207 0.000 1.008 149 F HN 0.247 nan 8.300 nan 0.000 0.480 150 A N 0.520 123.411 122.820 0.119 0.000 1.883 150 A HA -0.117 4.203 4.320 0.001 0.000 0.217 150 A C 2.420 180.067 177.584 0.105 0.000 1.186 150 A CA 1.936 54.165 52.037 0.320 0.000 0.624 150 A CB -1.602 17.566 19.000 0.280 0.000 0.822 150 A HN 0.487 nan 8.150 nan 0.000 0.444 151 A N -0.324 122.450 122.820 -0.077 0.000 1.902 151 A HA 0.168 4.488 4.320 0.001 0.000 0.217 151 A C 2.466 179.953 177.584 -0.162 0.000 1.181 151 A CA 2.089 54.061 52.037 -0.108 0.000 0.623 151 A CB -0.918 18.020 19.000 -0.103 0.000 0.818 151 A HN 1.083 nan 8.150 nan 0.000 0.443 152 A N -1.505 121.116 122.820 -0.332 0.000 1.968 152 A HA 0.033 4.354 4.320 0.001 0.000 0.217 152 A C 1.937 179.381 177.584 -0.234 0.000 1.169 152 A CA 1.637 53.472 52.037 -0.337 0.000 0.638 152 A CB -0.288 18.301 19.000 -0.685 0.000 0.812 152 A HN 0.402 nan 8.150 nan 0.000 0.446 153 M N -0.872 118.549 119.600 -0.299 0.000 2.441 153 M HA 0.134 4.614 4.480 0.001 0.000 0.244 153 M C 1.609 178.038 176.300 0.214 0.000 1.122 153 M CA 0.499 55.759 55.300 -0.068 0.000 1.041 153 M CB -0.732 31.595 32.600 -0.456 0.000 1.438 153 M HN 0.517 nan 8.290 nan 0.000 0.484 154 K N 1.437 121.891 120.400 0.091 0.000 2.089 154 K HA -0.185 4.135 4.320 0.001 0.000 0.210 154 K C -0.987 175.503 176.600 -0.184 0.000 1.048 154 K CA 1.756 57.978 56.287 -0.108 0.000 0.926 154 K CB -0.733 31.666 32.500 -0.169 0.000 0.714 154 K HN 0.141 nan 8.250 nan 0.000 0.448 155 P HA -0.123 nan 4.420 nan 0.000 0.222 155 P C -0.122 176.798 177.300 -0.634 0.000 1.147 155 P CA 1.156 63.929 63.100 -0.545 0.000 0.790 155 P CB 0.083 31.292 31.700 -0.819 0.000 0.780 156 Y N -1.381 118.914 120.300 -0.008 0.000 2.658 156 Y HA 0.271 4.821 4.550 0.001 0.000 0.276 156 Y C 1.975 177.928 175.900 0.089 0.000 1.167 156 Y CA -0.491 57.619 58.100 0.018 0.000 1.230 156 Y CB -0.354 38.103 38.460 -0.004 0.000 1.144 156 Y HN -0.146 nan 8.280 nan 0.000 0.529 157 K N 1.667 122.169 120.400 0.169 0.000 2.089 157 K HA -0.271 4.050 4.320 0.001 0.000 0.210 157 K C 1.524 178.231 176.600 0.178 0.000 1.048 157 K CA 2.381 58.806 56.287 0.230 0.000 0.926 157 K CB -0.232 32.231 32.500 -0.061 0.000 0.714 157 K HN 0.564 nan 8.250 nan 0.000 0.448 158 D N 0.528 120.984 120.400 0.092 0.000 2.221 158 D HA -0.148 4.492 4.640 0.001 0.000 0.204 158 D C 1.678 178.027 176.300 0.081 0.000 0.982 158 D CA 1.671 55.714 54.000 0.071 0.000 0.857 158 D CB -0.260 40.561 40.800 0.036 0.000 0.934 158 D HN 0.329 nan 8.370 nan 0.000 0.475 159 V N -1.839 118.140 119.914 0.108 0.000 3.647 159 V HA 0.276 4.397 4.120 0.001 0.000 0.279 159 V C 1.145 177.286 176.094 0.078 0.000 1.314 159 V CA -0.497 61.851 62.300 0.079 0.000 1.125 159 V CB -0.614 31.262 31.823 0.088 0.000 0.907 159 V HN -0.018 nan 8.190 nan 0.000 0.434 160 I N 1.775 122.406 120.570 0.102 0.000 2.301 160 I HA 0.466 4.636 4.170 0.001 0.000 0.292 160 I C 1.530 177.674 176.117 0.045 0.000 1.046 160 I CA 0.191 61.522 61.300 0.052 0.000 1.282 160 I CB 1.457 39.463 38.000 0.009 0.000 1.409 160 I HN 0.201 nan 8.210 nan 0.000 0.484 161 A N 7.267 130.103 122.820 0.026 0.000 1.935 161 A HA 0.049 4.369 4.320 0.001 0.000 0.214 161 A C 0.766 178.337 177.584 -0.022 0.000 1.178 161 A CA 1.036 53.116 52.037 0.072 0.000 0.640 161 A CB 0.146 19.254 19.000 0.180 0.000 0.825 161 A HN 0.810 nan 8.150 nan 0.000 0.447 162 K N -2.066 118.251 120.400 -0.138 0.000 2.735 162 K HA 0.524 4.844 4.320 0.001 0.000 0.295 162 K C -1.906 174.478 176.600 -0.360 0.000 1.052 162 K CA -0.911 55.227 56.287 -0.248 0.000 0.853 162 K CB 0.422 32.742 32.500 -0.299 0.000 1.535 162 K HN -0.062 nan 8.250 nan 0.000 0.383 163 I N 1.202 121.495 120.570 -0.461 0.000 2.509 163 I HA 0.378 4.548 4.170 0.001 0.000 0.293 163 I C -1.052 174.773 176.117 -0.486 0.000 1.020 163 I CA -0.756 60.227 61.300 -0.528 0.000 1.088 163 I CB 1.341 38.856 38.000 -0.807 0.000 1.267 163 I HN 0.620 nan 8.210 nan 0.000 0.430 164 Y N 4.943 125.032 120.300 -0.351 0.000 2.377 164 Y HA 0.559 5.110 4.550 0.001 0.000 0.339 164 Y C 0.101 175.830 175.900 -0.284 0.000 1.011 164 Y CA -0.601 57.343 58.100 -0.260 0.000 1.093 164 Y CB 2.116 40.447 38.460 -0.215 0.000 1.201 164 Y HN 0.329 nan 8.280 nan 0.000 0.455 165 L N 1.783 123.000 121.223 -0.010 0.000 2.358 165 L HA 0.540 4.881 4.340 0.001 0.000 0.268 165 L C -0.058 176.838 176.870 0.043 0.000 1.032 165 L CA -0.967 53.834 54.840 -0.065 0.000 0.805 165 L CB 1.679 43.695 42.059 -0.070 0.000 1.253 165 L HN 0.452 nan 8.230 nan 0.000 0.452 166 S N -0.300 115.442 115.700 0.070 0.000 2.438 166 S HA 0.443 4.913 4.470 0.001 0.000 0.316 166 S C 0.651 175.388 174.600 0.228 0.000 1.084 166 S CA -0.451 57.843 58.200 0.156 0.000 1.107 166 S CB 1.042 64.407 63.200 0.275 0.000 0.981 166 S HN 0.786 nan 8.310 nan 0.000 0.466 167 G N 2.722 111.650 108.800 0.212 0.000 3.042 167 G HA2 0.551 4.511 3.960 0.001 0.000 0.212 167 G HA3 0.551 4.511 3.960 0.001 0.000 0.212 167 G C 0.641 175.708 174.900 0.278 0.000 1.166 167 G CA 0.169 45.448 45.100 0.298 0.000 0.767 167 G HN 1.179 nan 8.290 nan 0.000 0.546 168 G N -0.245 108.673 108.800 0.196 0.000 2.367 168 G HA2 0.386 4.346 3.960 0.001 0.000 0.272 168 G HA3 0.386 4.346 3.960 0.001 0.000 0.272 168 G C -3.203 171.727 174.900 0.050 0.000 1.271 168 G CA -0.614 44.558 45.100 0.120 0.000 0.893 168 G HN -0.011 nan 8.290 nan 0.000 0.485 169 P HA 0.354 nan 4.420 nan 0.000 0.266 169 P C 0.713 177.907 177.300 -0.178 0.000 1.195 169 P CA 1.829 64.898 63.100 -0.052 0.000 0.768 169 P CB 1.189 32.816 31.700 -0.122 0.000 0.838 170 A N 2.831 125.506 122.820 -0.243 0.000 2.816 170 A HA -0.128 4.193 4.320 0.001 0.000 0.270 170 A C 1.401 178.635 177.584 -0.584 0.000 1.413 170 A CA 1.655 53.509 52.037 -0.304 0.000 0.866 170 A CB -2.560 16.388 19.000 -0.087 0.000 1.032 170 A HN 1.223 nan 8.150 nan 0.000 0.642 171 G N -2.185 105.982 108.800 -1.055 0.000 2.148 171 G HA2 -0.199 3.762 3.960 0.001 0.000 0.254 171 G HA3 -0.199 3.762 3.960 0.001 0.000 0.254 171 G C -0.249 174.568 174.900 -0.139 0.000 0.981 171 G CA 1.031 45.811 45.100 -0.533 0.000 0.670 171 G HN 1.290 nan 8.290 nan 0.000 0.528 172 E N -0.927 119.225 120.200 -0.080 0.000 2.195 172 E HA 0.575 4.925 4.350 0.001 0.000 0.271 172 E C -0.073 176.603 176.600 0.127 0.000 0.923 172 E CA -1.164 55.277 56.400 0.068 0.000 0.790 172 E CB 1.961 31.722 29.700 0.101 0.000 1.155 172 E HN 0.181 nan 8.360 nan 0.000 0.402 173 L N 4.826 126.190 121.223 0.236 0.000 2.536 173 L HA 0.183 4.523 4.340 0.001 0.000 0.282 173 L C -0.308 176.699 176.870 0.229 0.000 1.174 173 L CA 0.860 55.849 54.840 0.248 0.000 0.989 173 L CB -0.958 41.315 42.059 0.356 0.000 1.311 173 L HN 0.606 nan 8.230 nan 0.000 0.455 174 R N 2.053 122.550 120.500 -0.005 0.000 2.855 174 R HA 0.347 4.687 4.340 0.001 0.000 0.274 174 R C -1.534 174.546 176.300 -0.365 0.000 0.997 174 R CA -1.052 54.937 56.100 -0.185 0.000 0.856 174 R CB 0.381 30.598 30.300 -0.139 0.000 1.378 174 R HN 0.140 nan 8.270 nan 0.000 0.462 175 Y N 0.374 120.506 120.300 -0.280 0.000 2.419 175 Y HA 0.422 4.973 4.550 0.001 0.000 0.328 175 Y C -1.710 173.941 175.900 -0.415 0.000 1.162 175 Y CA -2.262 55.608 58.100 -0.383 0.000 1.174 175 Y CB 1.621 39.933 38.460 -0.247 0.000 1.228 175 Y HN 0.376 nan 8.280 nan 0.000 0.473 176 P HA 0.028 nan 4.420 nan 0.000 0.220 176 P C 0.102 177.270 177.300 -0.220 0.000 1.806 176 P CA 0.112 62.984 63.100 -0.378 0.000 0.976 176 P CB -0.085 31.366 31.700 -0.416 0.000 1.952 177 S N 0.048 115.670 115.700 -0.130 0.000 2.527 177 S HA -0.052 4.418 4.470 0.001 0.000 0.222 177 S C 0.581 175.283 174.600 0.170 0.000 0.985 177 S CA -0.073 58.150 58.200 0.038 0.000 0.921 177 S CB -0.967 62.286 63.200 0.088 0.000 0.772 177 S HN 0.407 nan 8.310 nan 0.000 0.529 178 Y N 1.552 121.899 120.300 0.079 0.000 2.526 178 Y HA 0.745 5.296 4.550 0.001 0.000 0.328 178 Y C -0.374 175.581 175.900 0.092 0.000 0.995 178 Y CA -0.993 57.192 58.100 0.143 0.000 1.304 178 Y CB 0.463 39.126 38.460 0.339 0.000 1.096 178 Y HN 0.115 nan 8.280 nan 0.000 0.499 179 T N -2.039 112.586 114.554 0.118 0.000 2.903 179 T HA 0.297 4.647 4.350 0.001 0.000 0.299 179 T C 0.844 175.576 174.700 0.054 0.000 1.093 179 T CA -0.193 61.936 62.100 0.049 0.000 1.002 179 T CB 1.625 70.489 68.868 -0.005 0.000 1.127 179 T HN 0.644 nan 8.240 nan 0.000 0.488 180 T N -0.124 114.451 114.554 0.034 0.000 2.746 180 T HA -0.162 4.188 4.350 0.001 0.000 0.267 180 T C 2.194 176.901 174.700 0.012 0.000 1.039 180 T CA 1.699 63.811 62.100 0.021 0.000 1.142 180 T CB -1.171 67.703 68.868 0.009 0.000 0.866 180 T HN 0.820 nan 8.240 nan 0.000 0.444 181 S N 1.738 117.442 115.700 0.006 0.000 2.400 181 S HA -0.163 4.307 4.470 0.001 0.000 0.232 181 S C 1.792 176.397 174.600 0.008 0.000 1.025 181 S CA 1.405 59.606 58.200 0.001 0.000 0.993 181 S CB -0.700 62.496 63.200 -0.006 0.000 0.808 181 S HN 0.500 nan 8.310 nan 0.000 0.478 182 D N 1.320 121.731 120.400 0.018 0.000 2.349 182 D HA 0.194 4.834 4.640 0.001 0.000 0.215 182 D C 1.292 177.607 176.300 0.025 0.000 1.016 182 D CA 0.680 54.695 54.000 0.025 0.000 0.870 182 D CB -0.390 40.432 40.800 0.036 0.000 0.917 182 D HN 0.556 nan 8.370 nan 0.000 0.524 183 G N 0.589 109.404 108.800 0.025 0.000 2.221 183 G HA2 -0.267 3.693 3.960 0.001 0.000 0.265 183 G HA3 -0.267 3.693 3.960 0.001 0.000 0.265 183 G C 0.730 175.653 174.900 0.037 0.000 1.041 183 G CA 0.923 46.036 45.100 0.022 0.000 0.807 183 G HN 0.453 nan 8.290 nan 0.000 0.502 184 T N -2.631 111.963 114.554 0.067 0.000 3.231 184 T HA 0.582 4.932 4.350 0.001 0.000 0.292 184 T C 1.243 176.048 174.700 0.175 0.000 1.001 184 T CA 0.728 62.898 62.100 0.116 0.000 0.920 184 T CB 0.975 69.926 68.868 0.137 0.000 1.140 184 T HN 1.355 nan 8.240 nan 0.000 0.525 185 G N 0.933 109.795 108.800 0.103 0.000 2.636 185 G HA2 0.362 4.323 3.960 0.001 0.000 0.246 185 G HA3 0.362 4.323 3.960 0.001 0.000 0.246 185 G C -0.400 174.461 174.900 -0.065 0.000 1.216 185 G CA -0.742 44.408 45.100 0.084 0.000 0.854 185 G HN 0.514 nan 8.290 nan 0.000 0.572 186 Y N 2.111 122.141 120.300 -0.449 0.000 2.805 186 Y HA 0.194 4.745 4.550 0.001 0.000 0.337 186 Y C -0.989 174.601 175.900 -0.518 0.000 1.252 186 Y CA -0.818 56.684 58.100 -0.995 0.000 1.515 186 Y CB 1.010 38.688 38.460 -1.303 0.000 1.305 186 Y HN 0.344 nan 8.280 nan 0.000 0.600 187 P HA 0.173 nan 4.420 nan 0.000 0.254 187 P C -0.718 176.378 177.300 -0.340 0.000 1.620 187 P CA -0.087 62.189 63.100 -1.372 0.000 1.050 187 P CB 0.200 31.088 31.700 -1.353 0.000 1.539 188 S N 1.173 116.773 115.700 -0.167 0.000 2.600 188 S HA 0.228 4.698 4.470 0.001 0.000 0.265 188 S C 0.759 175.495 174.600 0.226 0.000 1.325 188 S CA -0.568 57.660 58.200 0.046 0.000 1.002 188 S CB 0.515 63.727 63.200 0.021 0.000 0.921 188 S HN 0.348 nan 8.310 nan 0.000 0.554 189 R N 0.263 120.842 120.500 0.133 0.000 2.738 189 R HA 0.517 4.857 4.340 0.001 0.000 0.268 189 R C 0.494 176.845 176.300 0.085 0.000 1.062 189 R CA -0.399 55.754 56.100 0.089 0.000 1.158 189 R CB -0.113 30.207 30.300 0.033 0.000 1.046 189 R HN 0.584 nan 8.270 nan 0.000 0.493 190 G N 0.951 109.758 108.800 0.013 0.000 2.502 190 G HA2 0.348 4.309 3.960 0.001 0.000 0.305 190 G HA3 0.348 4.309 3.960 0.001 0.000 0.305 190 G C -0.996 173.833 174.900 -0.119 0.000 1.190 190 G CA -1.026 44.081 45.100 0.012 0.000 0.933 190 G HN 0.506 nan 8.290 nan 0.000 0.503 191 K N -0.377 119.972 120.400 -0.086 0.000 2.207 191 K HA 0.385 4.705 4.320 0.001 0.000 0.255 191 K C -0.939 175.590 176.600 -0.119 0.000 0.941 191 K CA -0.461 55.765 56.287 -0.102 0.000 0.825 191 K CB 1.877 34.378 32.500 0.002 0.000 1.119 191 K HN 0.353 nan 8.250 nan 0.000 0.430 192 F N 1.615 121.605 119.950 0.068 0.000 2.518 192 F HA 0.012 4.539 4.527 0.001 0.000 0.359 192 F C 1.382 177.347 175.800 0.276 0.000 1.118 192 F CA 0.148 58.189 58.000 0.068 0.000 1.287 192 F CB 0.650 39.610 39.000 -0.068 0.000 1.132 192 F HN 0.239 nan 8.300 nan 0.000 0.587 193 Q N 2.941 122.987 119.800 0.411 0.000 2.404 193 Q HA 0.350 4.691 4.340 0.001 0.000 0.368 193 Q C -0.117 176.144 176.000 0.435 0.000 0.939 193 Q CA -0.102 55.955 55.803 0.423 0.000 1.099 193 Q CB 1.169 30.103 28.738 0.327 0.000 1.284 193 Q HN 0.671 nan 8.270 nan 0.000 0.421 194 A N 0.076 123.058 122.820 0.269 0.000 2.855 194 A HA 0.347 4.667 4.320 0.001 0.000 0.301 194 A C -0.284 177.149 177.584 -0.253 0.000 1.076 194 A CA -0.297 51.806 52.037 0.111 0.000 1.004 194 A CB -0.046 19.105 19.000 0.251 0.000 1.152 194 A HN 0.262 nan 8.150 nan 0.000 0.531 195 Y N 0.597 121.030 120.300 0.221 0.000 2.607 195 Y HA 0.136 4.686 4.550 0.001 0.000 0.266 195 Y C 1.453 177.442 175.900 0.148 0.000 1.178 195 Y CA 0.220 58.414 58.100 0.156 0.000 1.226 195 Y CB 0.076 38.609 38.460 0.122 0.000 1.144 195 Y HN 0.409 nan 8.280 nan 0.000 0.528 196 T N -2.838 111.842 114.554 0.210 0.000 2.849 196 T HA 0.094 4.445 4.350 0.001 0.000 0.284 196 T C 1.171 175.957 174.700 0.142 0.000 1.004 196 T CA -0.624 61.566 62.100 0.151 0.000 1.021 196 T CB 1.330 70.227 68.868 0.049 0.000 1.013 196 T HN 0.075 nan 8.240 nan 0.000 0.527 197 E N 0.040 120.320 120.200 0.133 0.000 2.106 197 E HA -0.049 4.302 4.350 0.001 0.000 0.192 197 E C 1.517 178.205 176.600 0.147 0.000 0.984 197 E CA 0.747 57.223 56.400 0.128 0.000 0.806 197 E CB -0.429 29.343 29.700 0.119 0.000 0.750 197 E HN 0.752 nan 8.360 nan 0.000 0.458 198 F N 1.710 121.672 119.950 0.019 0.000 2.134 198 F HA -0.161 4.366 4.527 0.001 0.000 0.299 198 F C 2.257 178.111 175.800 0.089 0.000 1.097 198 F CA 1.446 59.465 58.000 0.031 0.000 1.264 198 F CB -0.376 38.611 39.000 -0.021 0.000 1.001 198 F HN -0.011 nan 8.300 nan 0.000 0.479 199 A N 0.022 122.922 122.820 0.133 0.000 1.933 199 A HA -0.187 4.134 4.320 0.001 0.000 0.218 199 A C 2.243 179.882 177.584 0.090 0.000 1.175 199 A CA 1.750 53.889 52.037 0.170 0.000 0.628 199 A CB -0.620 18.538 19.000 0.264 0.000 0.814 199 A HN 0.452 nan 8.150 nan 0.000 0.444 200 K N -0.037 120.386 120.400 0.039 0.000 2.057 200 K HA -0.069 4.251 4.320 0.001 0.000 0.206 200 K C 2.327 178.921 176.600 -0.011 0.000 1.050 200 K CA 1.539 57.837 56.287 0.018 0.000 0.935 200 K CB -0.195 32.331 32.500 0.042 0.000 0.715 200 K HN 0.430 nan 8.250 nan 0.000 0.439 201 S N 1.089 116.762 115.700 -0.046 0.000 2.368 201 S HA -0.081 4.390 4.470 0.001 0.000 0.225 201 S C 1.699 176.223 174.600 -0.127 0.000 1.030 201 S CA 1.092 59.245 58.200 -0.079 0.000 0.999 201 S CB -0.044 63.109 63.200 -0.079 0.000 0.844 201 S HN 0.185 nan 8.310 nan 0.000 0.459 202 K N 1.132 121.423 120.400 -0.181 0.000 2.057 202 K HA 0.035 4.355 4.320 0.001 0.000 0.207 202 K C 1.725 178.265 176.600 -0.099 0.000 1.049 202 K CA 0.899 57.133 56.287 -0.087 0.000 0.931 202 K CB -0.833 31.658 32.500 -0.014 0.000 0.714 202 K HN 0.419 nan 8.250 nan 0.000 0.440 203 F N 2.481 122.087 119.950 -0.573 0.000 2.102 203 F HA -0.149 4.378 4.527 0.001 0.000 0.298 203 F C 2.556 178.152 175.800 -0.339 0.000 1.105 203 F CA 1.467 58.802 58.000 -1.108 0.000 1.239 203 F CB -0.349 37.890 39.000 -1.269 0.000 0.991 203 F HN -0.053 nan 8.300 nan 0.000 0.474 204 R N 0.418 120.717 120.500 -0.334 0.000 2.094 204 R HA -0.191 4.150 4.340 0.001 0.000 0.239 204 R C 2.302 178.468 176.300 -0.224 0.000 1.137 204 R CA 2.325 58.259 56.100 -0.276 0.000 0.943 204 R CB -0.661 29.573 30.300 -0.110 0.000 0.850 204 R HN 0.449 nan 8.270 nan 0.000 0.433 205 L N -0.973 120.170 121.223 -0.133 0.000 2.201 205 L HA -0.153 4.188 4.340 0.001 0.000 0.212 205 L C 2.242 179.084 176.870 -0.046 0.000 1.105 205 L CA 0.945 55.739 54.840 -0.076 0.000 0.775 205 L CB -0.467 41.573 42.059 -0.031 0.000 0.913 205 L HN 0.407 nan 8.230 nan 0.000 0.440 206 W N 0.226 121.392 121.300 -0.223 0.000 2.381 206 W HA -0.138 4.522 4.660 0.001 0.000 0.301 206 W C 2.195 178.598 176.519 -0.193 0.000 1.205 206 W CA 1.288 58.547 57.345 -0.144 0.000 1.285 206 W CB -0.171 29.236 29.460 -0.089 0.000 1.133 206 W HN -0.217 nan 8.180 nan 0.000 0.521 207 V N 1.300 121.072 119.914 -0.237 0.000 2.295 207 V HA -0.315 3.805 4.120 0.001 0.000 0.246 207 V C 2.300 178.208 176.094 -0.309 0.000 1.049 207 V CA 2.030 64.131 62.300 -0.332 0.000 1.024 207 V CB -1.016 30.640 31.823 -0.277 0.000 0.648 207 V HN 0.214 nan 8.190 nan 0.000 0.447 208 L N 0.296 121.372 121.223 -0.245 0.000 2.275 208 L HA -0.141 4.199 4.340 0.001 0.000 0.215 208 L C 2.402 179.146 176.870 -0.210 0.000 1.119 208 L CA 1.390 56.117 54.840 -0.188 0.000 0.790 208 L CB -0.668 41.305 42.059 -0.145 0.000 0.919 208 L HN 0.477 nan 8.230 nan 0.000 0.443 209 N N 0.708 119.244 118.700 -0.273 0.000 2.171 209 N HA -0.217 4.524 4.740 0.001 0.000 0.184 209 N C 1.948 177.234 175.510 -0.373 0.000 1.021 209 N CA 1.066 53.956 53.050 -0.267 0.000 0.854 209 N CB 0.194 38.538 38.487 -0.238 0.000 0.994 209 N HN 0.279 nan 8.380 nan 0.000 0.426 210 K N -0.450 119.583 120.400 -0.613 0.000 2.057 210 K HA -0.140 4.180 4.320 0.001 0.000 0.206 210 K C 1.233 177.385 176.600 -0.746 0.000 1.050 210 K CA 1.320 57.135 56.287 -0.786 0.000 0.935 210 K CB -0.037 31.731 32.500 -1.221 0.000 0.715 210 K HN 0.276 nan 8.250 nan 0.000 0.439 211 Y N -1.537 118.578 120.300 -0.307 0.000 2.524 211 Y HA 0.192 4.742 4.550 0.001 0.000 0.270 211 Y C 1.706 177.487 175.900 -0.198 0.000 1.094 211 Y CA 0.217 58.167 58.100 -0.249 0.000 1.276 211 Y CB 1.194 39.466 38.460 -0.313 0.000 1.130 211 Y HN 0.373 nan 8.280 nan 0.000 0.536 212 G N 0.167 108.916 108.800 -0.084 0.000 2.956 212 G HA2 -0.285 3.675 3.960 0.001 0.000 0.210 212 G HA3 -0.285 3.675 3.960 0.001 0.000 0.210 212 G C 0.307 175.161 174.900 -0.077 0.000 1.316 212 G CA 0.157 45.209 45.100 -0.080 0.000 0.819 212 G HN 0.567 nan 8.290 nan 0.000 0.544 213 S N -0.830 114.826 115.700 -0.074 0.000 2.638 213 S HA 0.705 5.175 4.470 0.001 0.000 0.274 213 S C 0.578 175.101 174.600 -0.129 0.000 1.157 213 S CA 0.234 58.380 58.200 -0.091 0.000 0.826 213 S CB 1.802 64.958 63.200 -0.074 0.000 1.139 213 S HN 1.283 nan 8.310 nan 0.000 0.474 214 L N 1.649 122.794 121.223 -0.131 0.000 2.191 214 L HA 0.032 4.372 4.340 0.001 0.000 0.212 214 L C 1.674 178.440 176.870 -0.173 0.000 1.103 214 L CA 1.931 56.672 54.840 -0.165 0.000 0.769 214 L CB -1.308 40.680 42.059 -0.118 0.000 0.908 214 L HN 0.820 nan 8.230 nan 0.000 0.438 215 N N -1.087 117.535 118.700 -0.129 0.000 2.309 215 N HA -0.141 4.599 4.740 0.001 0.000 0.182 215 N C 1.449 176.870 175.510 -0.148 0.000 1.018 215 N CA 1.009 53.989 53.050 -0.117 0.000 0.876 215 N CB 0.016 38.455 38.487 -0.080 0.000 0.972 215 N HN 0.346 nan 8.380 nan 0.000 0.434 216 E N 0.368 120.469 120.200 -0.165 0.000 2.170 216 E HA 0.003 4.353 4.350 0.001 0.000 0.191 216 E C 2.166 178.509 176.600 -0.428 0.000 0.981 216 E CA 0.377 56.663 56.400 -0.189 0.000 0.830 216 E CB -0.197 29.458 29.700 -0.076 0.000 0.775 216 E HN 0.169 nan 8.360 nan 0.000 0.470 217 V N 2.608 122.196 119.914 -0.543 0.000 2.295 217 V HA -0.240 3.880 4.120 0.001 0.000 0.246 217 V C 2.028 177.644 176.094 -0.796 0.000 1.049 217 V CA 1.665 63.358 62.300 -1.011 0.000 1.024 217 V CB -0.537 30.760 31.823 -0.877 0.000 0.648 217 V HN 0.206 nan 8.190 nan 0.000 0.447 218 N N 0.064 118.516 118.700 -0.413 0.000 2.223 218 N HA -0.140 4.600 4.740 0.001 0.000 0.185 218 N C 1.846 177.266 175.510 -0.150 0.000 1.016 218 N CA 1.223 54.154 53.050 -0.198 0.000 0.863 218 N CB -0.213 38.202 38.487 -0.120 0.000 0.983 218 N HN 0.525 nan 8.380 nan 0.000 0.429 219 K N 0.630 120.913 120.400 -0.195 0.000 2.025 219 K HA 0.013 4.334 4.320 0.001 0.000 0.207 219 K C 2.038 178.568 176.600 -0.116 0.000 1.049 219 K CA 1.186 57.397 56.287 -0.127 0.000 0.933 219 K CB -0.095 32.334 32.500 -0.118 0.000 0.714 219 K HN 0.096 nan 8.250 nan 0.000 0.438 220 A N 0.515 123.179 122.820 -0.261 0.000 1.898 220 A HA -0.151 4.170 4.320 0.001 0.000 0.216 220 A C 1.498 179.146 177.584 0.108 0.000 1.181 220 A CA 1.118 53.043 52.037 -0.186 0.000 0.620 220 A CB -0.582 18.048 19.000 -0.616 0.000 0.819 220 A HN 0.382 nan 8.150 nan 0.000 0.442 221 W N -1.239 119.973 121.300 -0.146 0.000 2.863 221 W HA 0.347 5.008 4.660 0.001 0.000 0.258 221 W C 1.619 178.124 176.519 -0.024 0.000 1.298 221 W CA 0.247 57.572 57.345 -0.033 0.000 1.451 221 W CB -1.012 28.451 29.460 0.004 0.000 1.107 221 W HN 0.609 nan 8.180 nan 0.000 0.641 222 G N 1.260 110.153 108.800 0.155 0.000 2.176 222 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 222 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 222 G C 0.376 175.323 174.900 0.080 0.000 1.024 222 G CA 0.738 45.887 45.100 0.082 0.000 0.755 222 G HN 0.266 nan 8.290 nan 0.000 0.507 223 T N -3.034 111.585 114.554 0.107 0.000 2.910 223 T HA 0.754 5.104 4.350 0.001 0.000 0.279 223 T C 0.304 175.023 174.700 0.033 0.000 0.989 223 T CA -0.601 61.550 62.100 0.085 0.000 0.968 223 T CB 2.138 71.107 68.868 0.169 0.000 1.135 223 T HN 0.136 nan 8.240 nan 0.000 0.562 224 K N 0.825 121.237 120.400 0.019 0.000 3.271 224 K HA 0.339 4.659 4.320 0.001 0.000 0.192 224 K C -0.576 176.023 176.600 -0.003 0.000 1.108 224 K CA -0.272 56.014 56.287 -0.001 0.000 0.902 224 K CB 0.205 32.702 32.500 -0.005 0.000 0.889 224 K HN 0.481 nan 8.250 nan 0.000 0.520 225 L N 1.390 122.615 121.223 0.003 0.000 2.453 225 L HA 0.153 4.494 4.340 0.001 0.000 0.272 225 L C 1.479 178.340 176.870 -0.015 0.000 1.182 225 L CA 0.031 54.872 54.840 0.002 0.000 0.858 225 L CB 0.427 42.496 42.059 0.016 0.000 1.120 225 L HN 0.295 nan 8.230 nan 0.000 0.474 226 I N 0.545 121.108 120.570 -0.012 0.000 2.852 226 I HA -0.040 4.131 4.170 0.001 0.000 0.264 226 I C 1.042 177.147 176.117 -0.020 0.000 1.179 226 I CA 0.521 61.812 61.300 -0.016 0.000 1.480 226 I CB 0.064 38.057 38.000 -0.011 0.000 1.111 226 I HN 0.777 nan 8.210 nan 0.000 0.441 227 S N -0.849 114.841 115.700 -0.017 0.000 2.685 227 S HA 0.359 4.830 4.470 0.001 0.000 0.282 227 S C 0.179 174.765 174.600 -0.022 0.000 1.159 227 S CA -0.723 57.465 58.200 -0.020 0.000 0.833 227 S CB 1.860 65.053 63.200 -0.012 0.000 1.151 227 S HN -0.040 nan 8.310 nan 0.000 0.485 228 E N 0.704 120.886 120.200 -0.029 0.000 2.204 228 E HA 0.098 4.448 4.350 0.001 0.000 0.194 228 E C 1.490 178.083 176.600 -0.013 0.000 0.989 228 E CA 1.019 57.398 56.400 -0.036 0.000 0.824 228 E CB -0.515 29.157 29.700 -0.047 0.000 0.756 228 E HN 0.600 nan 8.360 nan 0.000 0.477 229 L N -0.004 121.219 121.223 -0.001 0.000 2.362 229 L HA -0.070 4.270 4.340 0.001 0.000 0.219 229 L C 2.026 178.915 176.870 0.031 0.000 1.134 229 L CA 0.703 55.552 54.840 0.014 0.000 0.807 229 L CB -0.317 41.751 42.059 0.014 0.000 0.927 229 L HN 0.138 nan 8.230 nan 0.000 0.447 230 A N -0.205 122.632 122.820 0.029 0.000 2.206 230 A HA 0.114 4.434 4.320 0.001 0.000 0.211 230 A C 1.162 178.798 177.584 0.086 0.000 1.158 230 A CA 0.048 52.110 52.037 0.042 0.000 0.761 230 A CB -0.391 18.624 19.000 0.025 0.000 0.801 230 A HN 0.290 nan 8.150 nan 0.000 0.473 231 I N 1.576 122.209 120.570 0.105 0.000 2.389 231 I HA 0.214 4.384 4.170 0.001 0.000 0.295 231 I C -0.612 175.657 176.117 0.253 0.000 1.117 231 I CA 0.406 61.835 61.300 0.214 0.000 1.317 231 I CB 0.006 38.061 38.000 0.093 0.000 1.431 231 I HN 0.187 nan 8.210 nan 0.000 0.521 232 L N 8.151 129.564 121.223 0.316 0.000 2.341 232 L HA 0.630 4.970 4.340 0.001 0.000 0.254 232 L C -2.351 174.613 176.870 0.157 0.000 1.040 232 L CA -1.853 53.125 54.840 0.231 0.000 0.837 232 L CB 2.311 44.429 42.059 0.098 0.000 1.425 232 L HN 0.289 nan 8.230 nan 0.000 0.414 233 P HA 0.233 nan 4.420 nan 0.000 0.274 233 P C -2.693 174.323 177.300 -0.473 0.000 1.256 233 P CA -1.614 61.080 63.100 -0.677 0.000 0.795 233 P CB -0.465 30.757 31.700 -0.796 0.000 1.038 234 P HA -0.085 nan 4.420 nan 0.000 0.257 234 P C 1.195 178.424 177.300 -0.118 0.000 1.162 234 P CA 0.712 63.528 63.100 -0.474 0.000 0.762 234 P CB -0.074 31.050 31.700 -0.961 0.000 0.753 235 S N 1.378 117.044 115.700 -0.056 0.000 2.371 235 S HA -0.073 4.397 4.470 0.001 0.000 0.224 235 S C 0.755 175.344 174.600 -0.019 0.000 1.029 235 S CA 0.749 58.941 58.200 -0.013 0.000 0.978 235 S CB -0.205 62.985 63.200 -0.017 0.000 0.833 235 S HN 0.421 nan 8.310 nan 0.000 0.466 236 D N 1.043 121.450 120.400 0.011 0.000 2.461 236 D HA 0.516 5.156 4.640 0.001 0.000 0.240 236 D C 1.094 177.462 176.300 0.114 0.000 1.094 236 D CA -0.209 53.817 54.000 0.044 0.000 0.868 236 D CB 1.033 41.863 40.800 0.050 0.000 1.062 236 D HN 0.167 nan 8.370 nan 0.000 0.530 237 G N 3.013 111.891 108.800 0.129 0.000 2.440 237 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 237 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 237 G C 1.160 176.247 174.900 0.313 0.000 1.154 237 G CA 0.798 46.071 45.100 0.289 0.000 0.767 237 G HN 0.571 nan 8.290 nan 0.000 0.552 238 E N -0.433 119.873 120.200 0.178 0.000 2.072 238 E HA -0.177 4.173 4.350 0.001 0.000 0.191 238 E C 2.453 179.145 176.600 0.153 0.000 0.985 238 E CA 1.163 57.648 56.400 0.142 0.000 0.801 238 E CB -0.126 29.625 29.700 0.085 0.000 0.750 238 E HN 0.385 nan 8.360 nan 0.000 0.452 239 Q N -0.119 119.768 119.800 0.145 0.000 2.124 239 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 239 Q C 1.727 177.829 176.000 0.170 0.000 0.977 239 Q CA 1.485 57.362 55.803 0.123 0.000 0.850 239 Q CB -0.462 28.331 28.738 0.092 0.000 0.901 239 Q HN 0.405 nan 8.270 nan 0.000 0.429 240 F N -0.195 119.813 119.950 0.098 0.000 2.102 240 F HA -0.128 4.399 4.527 0.001 0.000 0.298 240 F C 1.489 177.436 175.800 0.247 0.000 1.105 240 F CA 1.311 59.386 58.000 0.126 0.000 1.239 240 F CB -0.084 38.944 39.000 0.046 0.000 0.991 240 F HN 0.086 nan 8.300 nan 0.000 0.474 241 L N -0.690 120.717 121.223 0.306 0.000 2.201 241 L HA -0.190 4.150 4.340 0.001 0.000 0.212 241 L C 2.455 179.379 176.870 0.090 0.000 1.105 241 L CA 1.046 55.966 54.840 0.133 0.000 0.775 241 L CB -0.520 41.615 42.059 0.126 0.000 0.913 241 L HN 0.301 nan 8.230 nan 0.000 0.440 242 M N 0.459 120.145 119.600 0.144 0.000 2.160 242 M HA -0.153 4.327 4.480 0.001 0.000 0.264 242 M C 1.379 177.795 176.300 0.194 0.000 1.073 242 M CA 2.285 57.666 55.300 0.135 0.000 1.142 242 M CB 0.158 32.807 32.600 0.081 0.000 1.358 242 M HN 0.468 nan 8.290 nan 0.000 0.422 243 N N -3.247 115.510 118.700 0.095 0.000 1.921 243 N HA 0.127 4.868 4.740 0.001 0.000 0.237 243 N C 1.338 176.667 175.510 -0.302 0.000 1.352 243 N CA 0.368 53.345 53.050 -0.121 0.000 0.805 243 N CB -0.854 37.576 38.487 -0.094 0.000 1.159 243 N HN 0.148 nan 8.380 nan 0.000 0.473 244 G N 1.077 109.748 108.800 -0.216 0.000 2.469 244 G HA2 -0.350 3.611 3.960 0.001 0.000 0.220 244 G HA3 -0.350 3.611 3.960 0.001 0.000 0.220 244 G C 1.295 175.795 174.900 -0.667 0.000 1.136 244 G CA 1.380 46.294 45.100 -0.311 0.000 0.759 244 G HN 0.610 nan 8.290 nan 0.000 0.562 245 Y N 0.055 119.711 120.300 -1.074 0.000 2.384 245 Y HA 0.129 4.680 4.550 0.001 0.000 0.289 245 Y C 2.184 177.890 175.900 -0.322 0.000 1.152 245 Y CA 0.619 58.210 58.100 -0.848 0.000 1.258 245 Y CB -0.413 37.685 38.460 -0.603 0.000 0.979 245 Y HN 0.126 nan 8.280 nan 0.000 0.549 246 L N 0.891 121.547 121.223 -0.944 0.000 2.291 246 L HA -0.034 4.307 4.340 0.001 0.000 0.214 246 L C 1.557 178.262 176.870 -0.275 0.000 1.120 246 L CA 0.457 54.926 54.840 -0.619 0.000 0.799 246 L CB -0.537 41.140 42.059 -0.636 0.000 0.925 246 L HN 0.365 nan 8.230 nan 0.000 0.446 247 S N -1.155 114.414 115.700 -0.219 0.000 2.624 247 S HA 0.068 4.539 4.470 0.001 0.000 0.263 247 S C 1.206 175.780 174.600 -0.044 0.000 1.287 247 S CA -0.621 57.523 58.200 -0.093 0.000 0.990 247 S CB 0.985 64.154 63.200 -0.052 0.000 0.950 247 S HN 0.013 nan 8.310 nan 0.000 0.561 248 M N 0.527 120.133 119.600 0.009 0.000 2.213 248 M HA -0.033 4.447 4.480 0.001 0.000 0.263 248 M C 1.781 178.037 176.300 -0.075 0.000 1.062 248 M CA 1.557 56.908 55.300 0.084 0.000 1.105 248 M CB -1.483 31.264 32.600 0.245 0.000 1.385 248 M HN 0.993 nan 8.290 nan 0.000 0.417 249 Y N 0.370 120.329 120.300 -0.569 0.000 2.145 249 Y HA -0.092 4.459 4.550 0.001 0.000 0.286 249 Y C 2.154 177.895 175.900 -0.266 0.000 1.145 249 Y CA 2.036 59.491 58.100 -1.075 0.000 1.148 249 Y CB -0.940 36.861 38.460 -1.098 0.000 0.981 249 Y HN 0.216 nan 8.280 nan 0.000 0.507 250 G N 0.507 109.197 108.800 -0.184 0.000 2.446 250 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 250 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 250 G C 1.648 176.607 174.900 0.097 0.000 1.168 250 G CA 1.140 46.253 45.100 0.021 0.000 0.771 250 G HN 0.437 nan 8.290 nan 0.000 0.551 251 K N 0.198 120.633 120.400 0.059 0.000 2.057 251 K HA -0.062 4.259 4.320 0.001 0.000 0.207 251 K C 2.128 178.852 176.600 0.206 0.000 1.049 251 K CA 1.275 57.642 56.287 0.133 0.000 0.931 251 K CB -0.121 32.455 32.500 0.126 0.000 0.714 251 K HN 0.119 nan 8.250 nan 0.000 0.440 252 D N 0.098 120.655 120.400 0.263 0.000 2.117 252 D HA -0.163 4.478 4.640 0.001 0.000 0.198 252 D C 1.753 178.323 176.300 0.449 0.000 0.982 252 D CA 0.994 55.316 54.000 0.537 0.000 0.828 252 D CB -0.246 41.048 40.800 0.823 0.000 0.967 252 D HN 0.171 nan 8.370 nan 0.000 0.464 253 Y N 1.235 121.552 120.300 0.027 0.000 2.181 253 Y HA -0.123 4.427 4.550 0.001 0.000 0.288 253 Y C 2.132 177.987 175.900 -0.075 0.000 1.146 253 Y CA 1.314 59.263 58.100 -0.251 0.000 1.164 253 Y CB -0.397 37.522 38.460 -0.902 0.000 0.982 253 Y HN -0.087 nan 8.280 nan 0.000 0.515 254 L N 0.182 121.382 121.223 -0.038 0.000 2.141 254 L HA -0.167 4.173 4.340 0.001 0.000 0.209 254 L C 2.547 179.420 176.870 0.006 0.000 1.094 254 L CA 1.700 56.542 54.840 0.003 0.000 0.763 254 L CB -0.522 41.652 42.059 0.192 0.000 0.908 254 L HN 0.331 nan 8.230 nan 0.000 0.437 255 E N -0.211 120.018 120.200 0.047 0.000 2.047 255 E HA -0.285 4.066 4.350 0.001 0.000 0.191 255 E C 2.108 178.638 176.600 -0.117 0.000 0.987 255 E CA 1.551 57.981 56.400 0.051 0.000 0.799 255 E CB -0.231 29.601 29.700 0.218 0.000 0.752 255 E HN 0.480 nan 8.360 nan 0.000 0.449 256 W N 0.211 121.154 121.300 -0.596 0.000 2.379 256 W HA -0.239 4.421 4.660 0.001 0.000 0.307 256 W C 1.996 178.238 176.519 -0.462 0.000 1.200 256 W CA 1.744 58.553 57.345 -0.892 0.000 1.297 256 W CB -0.707 28.040 29.460 -1.188 0.000 1.140 256 W HN 0.177 nan 8.180 nan 0.000 0.507 257 Y N 1.466 121.372 120.300 -0.656 0.000 2.114 257 Y HA -0.358 4.192 4.550 0.001 0.000 0.282 257 Y C 2.827 178.498 175.900 -0.382 0.000 1.165 257 Y CA 2.983 60.618 58.100 -0.776 0.000 1.148 257 Y CB -1.048 36.960 38.460 -0.754 0.000 0.972 257 Y HN 0.230 nan 8.280 nan 0.000 0.504 258 Q N -0.788 118.932 119.800 -0.133 0.000 2.172 258 Q HA -0.055 4.285 4.340 0.001 0.000 0.200 258 Q C 2.406 178.344 176.000 -0.104 0.000 0.964 258 Q CA 1.172 56.945 55.803 -0.051 0.000 0.855 258 Q CB -0.512 28.270 28.738 0.074 0.000 0.918 258 Q HN 0.572 nan 8.270 nan 0.000 0.444 259 G N 1.601 110.304 108.800 -0.161 0.000 2.442 259 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 259 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 259 G C 1.357 176.138 174.900 -0.199 0.000 1.141 259 G CA 0.845 45.871 45.100 -0.123 0.000 0.763 259 G HN 0.341 nan 8.290 nan 0.000 0.554 260 I N 0.912 121.243 120.570 -0.398 0.000 2.264 260 I HA -0.118 4.053 4.170 0.001 0.000 0.248 260 I C 2.787 178.771 176.117 -0.222 0.000 1.111 260 I CA 0.848 61.930 61.300 -0.363 0.000 1.382 260 I CB -1.083 36.598 38.000 -0.531 0.000 1.060 260 I HN 0.197 nan 8.210 nan 0.000 0.418 261 L N 0.036 121.128 121.223 -0.218 0.000 2.109 261 L HA -0.157 4.183 4.340 0.001 0.000 0.207 261 L C 2.463 179.332 176.870 -0.002 0.000 1.086 261 L CA 1.096 55.864 54.840 -0.120 0.000 0.760 261 L CB -0.515 41.483 42.059 -0.103 0.000 0.910 261 L HN 0.263 nan 8.230 nan 0.000 0.437 262 E N 0.092 120.287 120.200 -0.009 0.000 2.072 262 E HA -0.177 4.174 4.350 0.001 0.000 0.191 262 E C 1.895 178.483 176.600 -0.020 0.000 0.985 262 E CA 0.999 57.398 56.400 -0.002 0.000 0.801 262 E CB -0.073 29.631 29.700 0.007 0.000 0.750 262 E HN 0.429 nan 8.360 nan 0.000 0.452 263 N N 0.394 119.086 118.700 -0.013 0.000 2.120 263 N HA -0.173 4.567 4.740 0.001 0.000 0.188 263 N C 1.720 177.235 175.510 0.009 0.000 1.024 263 N CA 1.136 54.185 53.050 -0.001 0.000 0.852 263 N CB -0.480 38.009 38.487 0.005 0.000 1.003 263 N HN 0.240 nan 8.380 nan 0.000 0.424 264 H N 0.552 119.565 119.070 -0.095 0.000 2.352 264 H HA -0.025 4.532 4.556 0.001 0.000 0.299 264 H C 1.625 176.901 175.328 -0.088 0.000 1.097 264 H CA 2.118 58.108 56.048 -0.097 0.000 1.311 264 H CB -0.412 29.283 29.762 -0.111 0.000 1.377 264 H HN 0.084 nan 8.280 nan 0.000 0.504 265 T N 0.621 115.100 114.554 -0.125 0.000 2.684 265 T HA -0.142 4.208 4.350 0.001 0.000 0.267 265 T C 1.887 176.456 174.700 -0.219 0.000 1.036 265 T CA 1.822 63.764 62.100 -0.264 0.000 1.148 265 T CB -0.089 68.576 68.868 -0.338 0.000 0.863 265 T HN 0.407 nan 8.240 nan 0.000 0.436 266 K N 0.347 120.666 120.400 -0.134 0.000 2.148 266 K HA 0.021 4.341 4.320 0.001 0.000 0.204 266 K C 2.172 178.736 176.600 -0.061 0.000 1.050 266 K CA 0.693 56.932 56.287 -0.080 0.000 0.942 266 K CB -0.289 32.184 32.500 -0.045 0.000 0.724 266 K HN 0.147 nan 8.250 nan 0.000 0.446 267 L N 2.034 123.207 121.223 -0.084 0.000 1.973 267 L HA -0.111 4.229 4.340 0.001 0.000 0.208 267 L C 2.102 178.931 176.870 -0.068 0.000 1.073 267 L CA 1.423 56.218 54.840 -0.074 0.000 0.746 267 L CB -0.532 41.474 42.059 -0.089 0.000 0.891 267 L HN 0.227 nan 8.230 nan 0.000 0.433 268 I N -2.544 117.940 120.570 -0.143 0.000 2.423 268 I HA -0.074 4.096 4.170 0.001 0.000 0.254 268 I C 2.184 178.350 176.117 0.081 0.000 1.151 268 I CA 1.491 62.799 61.300 0.013 0.000 1.421 268 I CB -1.434 36.548 38.000 -0.031 0.000 1.079 268 I HN 0.276 nan 8.210 nan 0.000 0.431 269 G N 1.078 109.872 108.800 -0.010 0.000 2.402 269 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 269 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 269 G C 1.601 176.599 174.900 0.164 0.000 1.162 269 G CA 0.833 45.957 45.100 0.041 0.000 0.777 269 G HN 0.628 nan 8.290 nan 0.000 0.539 270 E N 0.229 120.496 120.200 0.111 0.000 2.072 270 E HA -0.068 4.282 4.350 0.001 0.000 0.191 270 E C 2.497 179.165 176.600 0.114 0.000 0.985 270 E CA 0.557 57.025 56.400 0.113 0.000 0.801 270 E CB -0.215 29.513 29.700 0.048 0.000 0.750 270 E HN 0.447 nan 8.360 nan 0.000 0.452 271 L N 0.554 121.843 121.223 0.109 0.000 2.046 271 L HA -0.146 4.194 4.340 0.001 0.000 0.208 271 L C 2.795 179.771 176.870 0.176 0.000 1.077 271 L CA 1.103 56.023 54.840 0.134 0.000 0.747 271 L CB -0.581 41.558 42.059 0.133 0.000 0.896 271 L HN 0.207 nan 8.230 nan 0.000 0.432 272 A N -0.723 122.206 122.820 0.181 0.000 1.858 272 A HA -0.232 4.089 4.320 0.001 0.000 0.216 272 A C 2.166 179.728 177.584 -0.036 0.000 1.190 272 A CA 1.441 53.466 52.037 -0.019 0.000 0.617 272 A CB -0.871 18.051 19.000 -0.129 0.000 0.827 272 A HN 0.402 nan 8.150 nan 0.000 0.443 273 H N 0.164 119.275 119.070 0.069 0.000 2.352 273 H HA -0.109 4.448 4.556 0.001 0.000 0.299 273 H C 1.926 177.270 175.328 0.027 0.000 1.097 273 H CA 1.777 57.864 56.048 0.064 0.000 1.311 273 H CB -0.239 29.547 29.762 0.040 0.000 1.377 273 H HN 0.438 nan 8.280 nan 0.000 0.504 274 N N 0.552 119.318 118.700 0.110 0.000 2.166 274 N HA -0.089 4.651 4.740 0.001 0.000 0.186 274 N C 2.009 177.492 175.510 -0.044 0.000 1.019 274 N CA 1.177 54.247 53.050 0.035 0.000 0.856 274 N CB -0.268 38.232 38.487 0.021 0.000 0.993 274 N HN 0.344 nan 8.380 nan 0.000 0.426 275 A N -0.545 122.168 122.820 -0.178 0.000 1.935 275 A HA 0.120 4.440 4.320 0.001 0.000 0.214 275 A C 1.641 178.999 177.584 -0.377 0.000 1.178 275 A CA 0.687 52.487 52.037 -0.396 0.000 0.640 275 A CB -0.404 18.164 19.000 -0.721 0.000 0.825 275 A HN 0.251 nan 8.150 nan 0.000 0.447 276 F N -0.699 119.315 119.950 0.107 0.000 2.622 276 F HA 0.089 4.616 4.527 0.001 0.000 0.288 276 F C 1.759 177.687 175.800 0.214 0.000 1.120 276 F CA -0.017 58.111 58.000 0.214 0.000 1.423 276 F CB 0.033 39.069 39.000 0.060 0.000 1.127 276 F HN 0.048 nan 8.300 nan 0.000 0.588 277 D N 0.828 121.398 120.400 0.284 0.000 2.108 277 D HA -0.190 4.450 4.640 0.001 0.000 0.190 277 D C 2.357 178.742 176.300 0.141 0.000 0.995 277 D CA 2.581 56.713 54.000 0.219 0.000 0.834 277 D CB -0.914 40.007 40.800 0.202 0.000 0.967 277 D HN 0.218 nan 8.370 nan 0.000 0.446 278 T N -1.945 112.660 114.554 0.085 0.000 2.881 278 T HA -0.107 4.244 4.350 0.001 0.000 0.270 278 T C 1.924 176.606 174.700 -0.030 0.000 1.068 278 T CA 1.699 63.813 62.100 0.023 0.000 1.131 278 T CB -0.558 68.312 68.868 0.002 0.000 0.871 278 T HN 0.052 nan 8.240 nan 0.000 0.479 279 T N 0.817 115.342 114.554 -0.047 0.000 2.901 279 T HA 0.259 4.609 4.350 0.001 0.000 0.252 279 T C 1.292 175.716 174.700 -0.461 0.000 1.035 279 T CA 0.606 62.528 62.100 -0.298 0.000 1.142 279 T CB -0.252 68.344 68.868 -0.453 0.000 0.869 279 T HN 0.430 nan 8.240 nan 0.000 0.442 280 F N 0.933 120.921 119.950 0.063 0.000 2.500 280 F HA 0.283 4.810 4.527 0.001 0.000 0.285 280 F C 1.033 176.851 175.800 0.031 0.000 1.088 280 F CA -0.323 57.700 58.000 0.039 0.000 1.432 280 F CB -0.395 38.624 39.000 0.031 0.000 1.131 280 F HN -0.018 nan 8.300 nan 0.000 0.582 281 Q N 0.790 120.715 119.800 0.209 0.000 2.468 281 Q HA -0.146 4.195 4.340 0.001 0.000 0.289 281 Q C -0.654 175.418 176.000 0.119 0.000 1.299 281 Q CA 0.380 56.264 55.803 0.134 0.000 0.838 281 Q CB -2.277 26.507 28.738 0.077 0.000 1.195 281 Q HN 0.365 nan 8.270 nan 0.000 0.456 282 V N -4.430 115.558 119.914 0.123 0.000 3.019 282 V HA 0.839 4.960 4.120 0.001 0.000 0.317 282 V C -2.344 173.752 176.094 0.002 0.000 1.094 282 V CA -2.609 59.721 62.300 0.050 0.000 1.000 282 V CB 1.657 33.485 31.823 0.008 0.000 1.060 282 V HN -0.099 nan 8.190 nan 0.000 0.443 283 P HA 0.493 nan 4.420 nan 0.000 0.272 283 P C -0.856 176.344 177.300 -0.166 0.000 1.223 283 P CA 0.088 63.154 63.100 -0.057 0.000 0.784 283 P CB 0.386 32.046 31.700 -0.067 0.000 0.923 284 I N 1.128 121.600 120.570 -0.164 0.000 2.509 284 I HA 0.650 4.820 4.170 0.001 0.000 0.293 284 I C 0.538 176.534 176.117 -0.201 0.000 1.020 284 I CA -0.403 60.735 61.300 -0.270 0.000 1.088 284 I CB 2.372 40.163 38.000 -0.349 0.000 1.267 284 I HN 0.373 nan 8.210 nan 0.000 0.430 285 G N 3.326 111.964 108.800 -0.270 0.000 2.642 285 G HA2 0.876 4.837 3.960 0.001 0.000 0.293 285 G HA3 0.876 4.837 3.960 0.001 0.000 0.293 285 G C -1.746 173.243 174.900 0.147 0.000 1.341 285 G CA -0.607 44.444 45.100 -0.081 0.000 0.916 285 G HN 0.805 nan 8.290 nan 0.000 0.474 286 A N 0.050 123.081 122.820 0.352 0.000 2.532 286 A HA 0.911 5.231 4.320 0.001 0.000 0.290 286 A C -0.708 177.154 177.584 0.463 0.000 1.143 286 A CA -0.805 51.468 52.037 0.393 0.000 0.728 286 A CB 1.732 20.892 19.000 0.268 0.000 1.317 286 A HN 0.594 nan 8.150 nan 0.000 0.414 287 K N 0.199 120.799 120.400 0.334 0.000 2.259 287 K HA 0.712 5.032 4.320 0.001 0.000 0.249 287 K C -1.424 175.340 176.600 0.274 0.000 0.942 287 K CA -0.295 56.135 56.287 0.238 0.000 0.816 287 K CB 2.251 34.799 32.500 0.081 0.000 1.155 287 K HN 0.542 nan 8.250 nan 0.000 0.428 288 I N 2.069 122.771 120.570 0.219 0.000 2.406 288 I HA 0.290 4.460 4.170 0.001 0.000 0.290 288 I C 0.021 176.277 176.117 0.231 0.000 0.999 288 I CA -0.819 60.623 61.300 0.237 0.000 1.124 288 I CB 1.878 39.928 38.000 0.083 0.000 1.289 288 I HN 0.708 nan 8.210 nan 0.000 0.441 289 A N 4.226 127.257 122.820 0.353 0.000 2.386 289 A HA 0.561 4.881 4.320 0.001 0.000 0.248 289 A C 0.583 178.274 177.584 0.178 0.000 1.082 289 A CA -0.185 52.013 52.037 0.267 0.000 0.789 289 A CB 0.261 19.504 19.000 0.405 0.000 1.025 289 A HN 0.890 nan 8.150 nan 0.000 0.490 290 G N 0.435 109.206 108.800 -0.049 0.000 2.741 290 G HA2 0.482 4.442 3.960 0.001 0.000 0.336 290 G HA3 0.482 4.442 3.960 0.001 0.000 0.336 290 G C -0.548 174.403 174.900 0.085 0.000 1.022 290 G CA -0.216 44.816 45.100 -0.114 0.000 1.193 290 G HN 0.668 nan 8.290 nan 0.000 0.455 291 V N 3.869 123.822 119.914 0.064 0.000 2.258 291 V HA 0.117 4.238 4.120 0.001 0.000 0.258 291 V C 1.053 176.984 176.094 -0.272 0.000 1.121 291 V CA -0.454 61.577 62.300 -0.449 0.000 0.942 291 V CB -0.610 30.955 31.823 -0.430 0.000 1.170 291 V HN 0.948 nan 8.190 nan 0.000 0.487 292 H N 1.293 120.350 119.070 -0.021 0.000 2.544 292 H HA 0.094 4.650 4.556 0.001 0.000 0.269 292 H C 0.683 176.193 175.328 0.303 0.000 0.970 292 H CA -0.451 55.707 56.048 0.184 0.000 1.219 292 H CB -0.151 29.728 29.762 0.195 0.000 1.421 292 H HN 0.631 nan 8.280 nan 0.000 0.555 293 W N 0.806 122.110 121.300 0.007 0.000 2.161 293 W HA 0.379 5.040 4.660 0.001 0.000 0.344 293 W C 0.045 176.654 176.519 0.150 0.000 1.262 293 W CA -1.017 56.413 57.345 0.142 0.000 1.270 293 W CB 0.859 30.346 29.460 0.045 0.000 1.126 293 W HN -0.005 nan 8.180 nan 0.000 0.598 294 Q N 0.039 120.040 119.800 0.334 0.000 2.452 294 Q HA -0.358 3.982 4.340 0.001 0.000 0.248 294 Q C 0.574 176.625 176.000 0.085 0.000 0.874 294 Q CA 1.776 57.688 55.803 0.181 0.000 1.208 294 Q CB -2.836 25.947 28.738 0.075 0.000 1.569 294 Q HN 0.929 nan 8.270 nan 0.000 0.579 295 Y N 2.291 122.620 120.300 0.050 0.000 2.109 295 Y HA -0.155 4.395 4.550 0.001 0.000 0.285 295 Y C 1.775 177.511 175.900 -0.273 0.000 1.131 295 Y CA 2.274 60.359 58.100 -0.027 0.000 1.121 295 Y CB 0.086 38.630 38.460 0.139 0.000 0.987 295 Y HN 0.440 nan 8.280 nan 0.000 0.495 296 N N 0.220 119.036 118.700 0.193 0.000 2.279 296 N HA -0.040 4.700 4.740 0.001 0.000 0.226 296 N C -0.757 174.615 175.510 -0.230 0.000 1.126 296 N CA -0.043 53.023 53.050 0.027 0.000 0.846 296 N CB -0.928 37.708 38.487 0.248 0.000 1.050 296 N HN 0.258 nan 8.380 nan 0.000 0.502 297 N N 2.721 121.161 118.700 -0.433 0.000 2.447 297 N HA 0.020 4.760 4.740 0.001 0.000 0.263 297 N C -1.316 173.903 175.510 -0.484 0.000 1.226 297 N CA -0.948 51.584 53.050 -0.863 0.000 0.906 297 N CB 1.382 39.563 38.487 -0.510 0.000 1.060 297 N HN 0.106 nan 8.380 nan 0.000 0.468 298 P HA -0.073 nan 4.420 nan 0.000 0.220 298 P C 0.933 178.158 177.300 -0.126 0.000 1.152 298 P CA 1.366 64.351 63.100 -0.193 0.000 0.812 298 P CB 0.109 31.740 31.700 -0.116 0.000 0.792 299 T N -1.422 113.056 114.554 -0.127 0.000 3.009 299 T HA 0.088 4.438 4.350 0.001 0.000 0.258 299 T C 1.370 176.042 174.700 -0.047 0.000 1.063 299 T CA 0.293 62.359 62.100 -0.055 0.000 1.139 299 T CB -0.713 68.141 68.868 -0.023 0.000 0.890 299 T HN 0.228 nan 8.240 nan 0.000 0.471 300 I N -0.009 120.502 120.570 -0.098 0.000 2.782 300 I HA 0.460 4.631 4.170 0.001 0.000 0.279 300 I C -3.062 172.948 176.117 -0.178 0.000 1.247 300 I CA -2.937 58.304 61.300 -0.098 0.000 1.062 300 I CB 1.382 39.353 38.000 -0.049 0.000 1.421 300 I HN -0.210 nan 8.210 nan 0.000 0.558 301 P HA -0.046 nan 4.420 nan 0.000 0.263 301 P C -0.153 176.979 177.300 -0.280 0.000 1.195 301 P CA 0.832 63.737 63.100 -0.325 0.000 0.762 301 P CB 0.130 31.673 31.700 -0.262 0.000 0.799 302 H N 1.514 120.447 119.070 -0.229 0.000 2.770 302 H HA -0.139 4.417 4.556 0.001 0.000 0.309 302 H C 1.499 176.717 175.328 -0.183 0.000 1.206 302 H CA 0.956 56.875 56.048 -0.215 0.000 1.147 302 H CB -2.185 27.427 29.762 -0.251 0.000 1.422 302 H HN 0.725 nan 8.280 nan 0.000 0.420 303 G N -0.492 108.257 108.800 -0.086 0.000 2.625 303 G HA2 0.086 4.046 3.960 0.001 0.000 0.214 303 G HA3 0.086 4.046 3.960 0.001 0.000 0.214 303 G C 1.425 176.252 174.900 -0.122 0.000 1.132 303 G CA 0.849 45.897 45.100 -0.087 0.000 0.782 303 G HN 0.605 nan 8.290 nan 0.000 0.538 304 A N 0.094 122.799 122.820 -0.192 0.000 2.055 304 A HA 0.358 4.678 4.320 0.001 0.000 0.205 304 A C 1.929 179.331 177.584 -0.302 0.000 1.235 304 A CA 0.880 52.713 52.037 -0.341 0.000 0.822 304 A CB 0.222 18.689 19.000 -0.888 0.000 0.903 304 A HN 0.301 nan 8.150 nan 0.000 0.473 305 E N 0.700 120.787 120.200 -0.188 0.000 2.047 305 E HA -0.134 4.217 4.350 0.001 0.000 0.191 305 E C 1.824 178.390 176.600 -0.057 0.000 0.987 305 E CA 1.294 57.665 56.400 -0.049 0.000 0.799 305 E CB -0.121 29.642 29.700 0.105 0.000 0.752 305 E HN 0.494 nan 8.360 nan 0.000 0.449 306 K N 0.195 120.567 120.400 -0.047 0.000 2.009 306 K HA -0.145 4.175 4.320 0.001 0.000 0.210 306 K C -0.749 175.853 176.600 0.003 0.000 1.049 306 K CA 1.549 57.852 56.287 0.027 0.000 0.929 306 K CB -0.914 31.632 32.500 0.076 0.000 0.714 306 K HN 0.075 nan 8.250 nan 0.000 0.440 307 P HA -0.096 nan 4.420 nan 0.000 0.223 307 P C 0.544 177.829 177.300 -0.024 0.000 1.151 307 P CA 1.143 63.915 63.100 -0.547 0.000 0.787 307 P CB 0.123 31.437 31.700 -0.643 0.000 0.788 308 A N -1.040 121.764 122.820 -0.026 0.000 2.169 308 A HA 0.401 4.722 4.320 0.001 0.000 0.212 308 A C 1.751 179.285 177.584 -0.082 0.000 1.153 308 A CA 1.112 53.115 52.037 -0.056 0.000 0.756 308 A CB -1.025 17.853 19.000 -0.203 0.000 0.813 308 A HN 0.253 nan 8.150 nan 0.000 0.471 309 G N -2.660 106.195 108.800 0.092 0.000 2.184 309 G HA2 -0.192 3.768 3.960 0.001 0.000 0.206 309 G HA3 -0.192 3.768 3.960 0.001 0.000 0.206 309 G C -0.255 174.720 174.900 0.125 0.000 0.995 309 G CA 0.028 45.217 45.100 0.148 0.000 0.651 309 G HN 0.338 nan 8.290 nan 0.000 0.511 310 Y N 1.846 122.181 120.300 0.059 0.000 2.676 310 Y HA 0.469 5.019 4.550 0.001 0.000 0.338 310 Y C 1.084 176.803 175.900 -0.301 0.000 1.057 310 Y CA -1.342 56.653 58.100 -0.176 0.000 1.314 310 Y CB 0.211 38.542 38.460 -0.215 0.000 1.164 310 Y HN 0.288 nan 8.280 nan 0.000 0.509 311 N N 1.065 119.724 118.700 -0.069 0.000 2.499 311 N HA -0.081 4.659 4.740 0.001 0.000 0.182 311 N C -0.716 174.677 175.510 -0.195 0.000 1.034 311 N CA 0.455 53.446 53.050 -0.098 0.000 0.882 311 N CB 0.593 39.105 38.487 0.042 0.000 1.125 311 N HN 0.450 nan 8.380 nan 0.000 0.436 312 D N -0.342 119.963 120.400 -0.159 0.000 2.402 312 D HA 0.121 4.761 4.640 0.001 0.000 0.252 312 D C 0.072 176.335 176.300 -0.062 0.000 1.294 312 D CA -0.562 53.384 54.000 -0.091 0.000 0.948 312 D CB 0.235 41.049 40.800 0.023 0.000 1.202 312 D HN 0.078 nan 8.370 nan 0.000 0.561 313 Y N 1.644 121.952 120.300 0.013 0.000 2.224 313 Y HA -0.193 4.357 4.550 0.001 0.000 0.289 313 Y C 2.606 178.498 175.900 -0.012 0.000 1.146 313 Y CA 1.274 59.351 58.100 -0.039 0.000 1.182 313 Y CB 0.062 38.455 38.460 -0.112 0.000 0.983 313 Y HN 0.371 nan 8.280 nan 0.000 0.524 314 S N -0.915 114.884 115.700 0.166 0.000 2.368 314 S HA -0.263 4.208 4.470 0.001 0.000 0.225 314 S C 2.028 176.718 174.600 0.150 0.000 1.030 314 S CA 1.407 59.682 58.200 0.126 0.000 0.999 314 S CB -0.504 62.765 63.200 0.115 0.000 0.844 314 S HN 0.588 nan 8.310 nan 0.000 0.459 315 H N -0.196 118.916 119.070 0.069 0.000 2.462 315 H HA 0.018 4.575 4.556 0.001 0.000 0.292 315 H C 2.137 177.524 175.328 0.099 0.000 1.049 315 H CA 1.354 57.448 56.048 0.076 0.000 1.334 315 H CB -0.055 29.748 29.762 0.069 0.000 1.404 315 H HN 0.408 nan 8.280 nan 0.000 0.544 316 L N 0.807 122.115 121.223 0.143 0.000 2.072 316 L HA -0.106 4.235 4.340 0.001 0.000 0.205 316 L C 2.246 179.229 176.870 0.189 0.000 1.079 316 L CA 1.185 56.118 54.840 0.154 0.000 0.752 316 L CB -0.577 41.585 42.059 0.172 0.000 0.906 316 L HN 0.202 nan 8.230 nan 0.000 0.436 317 L N -0.591 120.696 121.223 0.107 0.000 2.201 317 L HA -0.179 4.161 4.340 0.001 0.000 0.212 317 L C 2.037 178.976 176.870 0.115 0.000 1.105 317 L CA 0.868 55.746 54.840 0.063 0.000 0.775 317 L CB -0.782 41.251 42.059 -0.043 0.000 0.913 317 L HN 0.307 nan 8.230 nan 0.000 0.440 318 D N 0.308 120.740 120.400 0.054 0.000 2.178 318 D HA -0.141 4.499 4.640 0.001 0.000 0.201 318 D C 2.212 178.525 176.300 0.022 0.000 0.980 318 D CA 1.370 55.378 54.000 0.013 0.000 0.842 318 D CB 0.125 40.886 40.800 -0.066 0.000 0.948 318 D HN 0.314 nan 8.370 nan 0.000 0.472 319 A N 0.079 122.920 122.820 0.035 0.000 1.930 319 A HA -0.135 4.186 4.320 0.001 0.000 0.217 319 A C 1.992 179.608 177.584 0.054 0.000 1.175 319 A CA 0.813 52.862 52.037 0.019 0.000 0.627 319 A CB -0.825 18.179 19.000 0.006 0.000 0.815 319 A HN 0.109 nan 8.150 nan 0.000 0.443 320 F N 0.133 120.080 119.950 -0.005 0.000 2.134 320 F HA -0.109 4.419 4.527 0.001 0.000 0.299 320 F C 2.285 178.093 175.800 0.015 0.000 1.097 320 F CA 1.900 59.910 58.000 0.017 0.000 1.264 320 F CB -0.251 38.762 39.000 0.021 0.000 1.001 320 F HN 0.129 nan 8.300 nan 0.000 0.479 321 K N 0.909 121.427 120.400 0.198 0.000 2.009 321 K HA -0.174 4.146 4.320 0.001 0.000 0.210 321 K C 2.238 178.871 176.600 0.054 0.000 1.049 321 K CA 2.106 58.455 56.287 0.102 0.000 0.929 321 K CB -0.768 31.773 32.500 0.068 0.000 0.714 321 K HN 0.249 nan 8.250 nan 0.000 0.440 322 S N -0.367 115.353 115.700 0.033 0.000 2.402 322 S HA -0.043 4.428 4.470 0.001 0.000 0.229 322 S C 2.081 176.676 174.600 -0.008 0.000 1.021 322 S CA 0.882 59.085 58.200 0.004 0.000 0.974 322 S CB -0.428 62.769 63.200 -0.005 0.000 0.800 322 S HN 0.340 nan 8.310 nan 0.000 0.484 323 A N 1.262 124.079 122.820 -0.004 0.000 2.208 323 A HA 0.274 4.594 4.320 0.001 0.000 0.209 323 A C 0.856 178.479 177.584 0.064 0.000 1.161 323 A CA 0.220 52.255 52.037 -0.003 0.000 0.782 323 A CB -0.614 18.341 19.000 -0.074 0.000 0.816 323 A HN 0.514 nan 8.150 nan 0.000 0.477 324 K N -1.195 119.240 120.400 0.057 0.000 3.239 324 K HA -0.140 4.180 4.320 0.001 0.000 0.270 324 K C -1.033 175.717 176.600 0.249 0.000 1.049 324 K CA 0.571 56.916 56.287 0.096 0.000 0.769 324 K CB -1.906 30.525 32.500 -0.116 0.000 1.305 324 K HN 0.516 nan 8.250 nan 0.000 0.469 325 L N 0.592 121.922 121.223 0.179 0.000 2.362 325 L HA 0.410 4.751 4.340 0.001 0.000 0.271 325 L C 0.264 177.279 176.870 0.241 0.000 1.002 325 L CA -1.202 53.741 54.840 0.172 0.000 0.818 325 L CB 1.606 43.711 42.059 0.075 0.000 1.298 325 L HN 0.009 nan 8.230 nan 0.000 0.420 326 D N 1.176 121.671 120.400 0.159 0.000 2.329 326 D HA 0.337 4.977 4.640 0.001 0.000 0.246 326 D C -0.503 175.923 176.300 0.210 0.000 1.111 326 D CA -0.091 53.986 54.000 0.128 0.000 0.941 326 D CB 2.556 43.377 40.800 0.034 0.000 1.169 326 D HN 0.077 nan 8.370 nan 0.000 0.441 327 V N 0.756 120.735 119.914 0.108 0.000 2.581 327 V HA 0.484 4.605 4.120 0.001 0.000 0.303 327 V C -0.607 175.561 176.094 0.123 0.000 1.041 327 V CA -0.165 62.156 62.300 0.034 0.000 0.907 327 V CB 1.990 33.606 31.823 -0.346 0.000 0.994 327 V HN 0.529 nan 8.190 nan 0.000 0.442 328 T N 7.270 121.946 114.554 0.203 0.000 2.792 328 T HA 0.552 4.902 4.350 0.001 0.000 0.280 328 T C -1.078 173.784 174.700 0.269 0.000 0.990 328 T CA 0.005 62.262 62.100 0.262 0.000 0.960 328 T CB 0.939 69.966 68.868 0.265 0.000 0.939 328 T HN 0.526 nan 8.240 nan 0.000 0.439 329 F N 1.654 121.688 119.950 0.140 0.000 2.557 329 F HA 0.780 5.308 4.527 0.001 0.000 0.336 329 F C 0.497 176.374 175.800 0.128 0.000 1.058 329 F CA -0.541 57.522 58.000 0.106 0.000 0.988 329 F CB 2.100 41.168 39.000 0.113 0.000 1.275 329 F HN 0.495 nan 8.300 nan 0.000 0.488 330 T N -0.388 113.780 114.554 -0.643 0.000 2.742 330 T HA 0.435 4.786 4.350 0.001 0.000 0.282 330 T C -0.522 173.964 174.700 -0.357 0.000 1.025 330 T CA 0.195 62.091 62.100 -0.339 0.000 1.020 330 T CB 0.725 69.451 68.868 -0.238 0.000 1.317 330 T HN 0.877 nan 8.240 nan 0.000 0.538 331 C N 0.858 120.077 119.300 -0.134 0.000 4.534 331 C HA -0.094 4.366 4.460 0.001 0.000 0.275 331 C C 1.912 176.876 174.990 -0.043 0.000 1.291 331 C CA 0.197 59.166 59.018 -0.082 0.000 1.876 331 C CB -2.942 24.741 27.740 -0.095 0.000 1.339 331 C HN 0.801 nan 8.230 nan 0.000 0.746 332 L N 1.306 122.522 121.223 -0.011 0.000 2.265 332 L HA -0.119 4.221 4.340 0.001 0.000 0.215 332 L C 2.582 179.395 176.870 -0.096 0.000 1.117 332 L CA 2.285 57.080 54.840 -0.075 0.000 0.782 332 L CB -0.451 41.518 42.059 -0.150 0.000 0.914 332 L HN 0.722 nan 8.230 nan 0.000 0.441 333 E N 0.322 120.496 120.200 -0.044 0.000 2.489 333 E HA -0.015 4.335 4.350 0.001 0.000 0.193 333 E C 0.690 177.248 176.600 -0.069 0.000 1.057 333 E CA 0.058 56.427 56.400 -0.052 0.000 0.866 333 E CB 0.163 29.865 29.700 0.003 0.000 0.916 333 E HN 0.404 nan 8.360 nan 0.000 0.500 334 M N 1.055 120.603 119.600 -0.088 0.000 2.573 334 M HA 0.318 4.798 4.480 0.001 0.000 0.309 334 M C 0.104 176.346 176.300 -0.097 0.000 1.202 334 M CA -0.599 54.633 55.300 -0.113 0.000 0.975 334 M CB 1.873 34.357 32.600 -0.193 0.000 1.600 334 M HN -0.118 nan 8.290 nan 0.000 0.479 335 T N -2.838 111.662 114.554 -0.090 0.000 2.932 335 T HA 0.446 4.797 4.350 0.001 0.000 0.289 335 T C -0.747 173.915 174.700 -0.064 0.000 1.039 335 T CA -1.162 60.902 62.100 -0.061 0.000 1.024 335 T CB 1.302 70.148 68.868 -0.037 0.000 1.090 335 T HN 0.416 nan 8.240 nan 0.000 0.496 336 D N 0.994 121.368 120.400 -0.043 0.000 2.382 336 D HA 0.379 5.019 4.640 0.001 0.000 0.245 336 D C 0.405 176.702 176.300 -0.004 0.000 1.120 336 D CA -0.220 53.762 54.000 -0.031 0.000 0.890 336 D CB 1.645 42.431 40.800 -0.024 0.000 1.201 336 D HN 0.495 nan 8.370 nan 0.000 0.433 337 K N -0.154 120.256 120.400 0.018 0.000 2.448 337 K HA 0.287 4.607 4.320 0.001 0.000 0.220 337 K C 1.075 177.704 176.600 0.048 0.000 1.259 337 K CA 0.473 56.776 56.287 0.027 0.000 0.810 337 K CB -0.290 32.229 32.500 0.032 0.000 1.540 337 K HN 0.513 nan 8.250 nan 0.000 0.434 338 G N 1.550 110.401 108.800 0.084 0.000 2.198 338 G HA2 -0.258 3.702 3.960 0.001 0.000 0.260 338 G HA3 -0.258 3.702 3.960 0.001 0.000 0.260 338 G C -0.085 174.880 174.900 0.108 0.000 1.025 338 G CA 0.714 45.904 45.100 0.150 0.000 0.769 338 G HN 0.431 nan 8.290 nan 0.000 0.507 339 S N -1.221 114.445 115.700 -0.057 0.000 2.621 339 S HA 0.698 5.168 4.470 0.001 0.000 0.302 339 S C -0.179 174.067 174.600 -0.589 0.000 1.093 339 S CA -0.974 57.118 58.200 -0.180 0.000 1.017 339 S CB 2.122 65.279 63.200 -0.071 0.000 1.077 339 S HN 1.098 nan 8.310 nan 0.000 0.517 340 Y N 3.043 122.892 120.300 -0.752 0.000 2.480 340 Y HA 0.350 4.901 4.550 0.001 0.000 0.338 340 Y C -1.409 174.271 175.900 -0.367 0.000 1.220 340 Y CA -1.244 56.372 58.100 -0.806 0.000 1.430 340 Y CB 0.778 39.057 38.460 -0.301 0.000 1.311 340 Y HN 0.553 nan 8.280 nan 0.000 0.575 341 P HA 0.048 nan 4.420 nan 0.000 0.252 341 P C 0.136 177.093 177.300 -0.573 0.000 1.218 341 P CA 0.775 63.095 63.100 -1.300 0.000 0.807 341 P CB 0.554 31.483 31.700 -1.285 0.000 1.072 342 E N -0.442 119.506 120.200 -0.421 0.000 2.152 342 E HA -0.087 4.263 4.350 0.001 0.000 0.192 342 E C 0.006 176.664 176.600 0.096 0.000 0.983 342 E CA 0.306 56.602 56.400 -0.173 0.000 0.818 342 E CB -1.089 28.548 29.700 -0.105 0.000 0.758 342 E HN 0.198 nan 8.360 nan 0.000 0.467 343 Y N 0.573 120.924 120.300 0.084 0.000 3.108 343 Y HA -0.269 4.281 4.550 0.001 0.000 0.208 343 Y C 0.070 176.102 175.900 0.220 0.000 1.245 343 Y CA 0.378 58.563 58.100 0.142 0.000 1.171 343 Y CB -1.948 36.587 38.460 0.126 0.000 1.331 343 Y HN -0.076 nan 8.280 nan 0.000 0.534 344 S N 1.505 117.393 115.700 0.315 0.000 2.439 344 S HA 0.512 4.982 4.470 0.001 0.000 0.282 344 S C 0.398 175.121 174.600 0.205 0.000 1.170 344 S CA -0.711 57.729 58.200 0.400 0.000 1.054 344 S CB 0.200 63.692 63.200 0.487 0.000 0.956 344 S HN 0.322 nan 8.310 nan 0.000 0.490 345 M N 7.930 127.597 119.600 0.111 0.000 3.074 345 M HA 0.261 4.742 4.480 0.001 0.000 0.252 345 M C -1.946 174.234 176.300 -0.200 0.000 1.181 345 M CA -2.202 53.003 55.300 -0.159 0.000 0.771 345 M CB 0.667 32.963 32.600 -0.508 0.000 1.375 345 M HN 0.439 nan 8.290 nan 0.000 0.512 346 P HA -0.191 nan 4.420 nan 0.000 0.215 346 P C 1.372 178.636 177.300 -0.060 0.000 1.153 346 P CA 1.486 64.539 63.100 -0.078 0.000 0.853 346 P CB 0.363 31.880 31.700 -0.305 0.000 0.788 347 K N -0.604 119.741 120.400 -0.091 0.000 2.097 347 K HA -0.070 4.251 4.320 0.001 0.000 0.205 347 K C 2.089 178.634 176.600 -0.091 0.000 1.050 347 K CA 1.667 57.909 56.287 -0.075 0.000 0.938 347 K CB -0.380 32.084 32.500 -0.060 0.000 0.718 347 K HN 0.020 nan 8.250 nan 0.000 0.442 348 T N 1.909 116.387 114.554 -0.127 0.000 2.777 348 T HA -0.115 4.236 4.350 0.001 0.000 0.266 348 T C 1.706 176.340 174.700 -0.110 0.000 1.040 348 T CA 0.878 62.905 62.100 -0.121 0.000 1.141 348 T CB -0.107 68.655 68.868 -0.176 0.000 0.868 348 T HN 0.170 nan 8.240 nan 0.000 0.444 349 L N 0.934 122.068 121.223 -0.147 0.000 1.990 349 L HA -0.159 4.181 4.340 0.001 0.000 0.213 349 L C 2.566 179.372 176.870 -0.106 0.000 1.072 349 L CA 1.512 56.337 54.840 -0.024 0.000 0.755 349 L CB -0.466 41.677 42.059 0.141 0.000 0.889 349 L HN 0.152 nan 8.230 nan 0.000 0.432 350 V N -0.353 119.583 119.914 0.036 0.000 2.287 350 V HA -0.351 3.770 4.120 0.001 0.000 0.248 350 V C 2.437 178.407 176.094 -0.207 0.000 1.053 350 V CA 1.976 64.286 62.300 0.016 0.000 1.027 350 V CB -0.673 31.252 31.823 0.169 0.000 0.646 350 V HN 0.547 nan 8.190 nan 0.000 0.447 351 Q N 0.072 119.726 119.800 -0.243 0.000 2.096 351 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 351 Q C 2.117 178.024 176.000 -0.155 0.000 0.982 351 Q CA 2.119 57.725 55.803 -0.330 0.000 0.850 351 Q CB -0.364 28.244 28.738 -0.216 0.000 0.901 351 Q HN 0.768 nan 8.270 nan 0.000 0.422 352 N N 0.187 118.809 118.700 -0.129 0.000 2.106 352 N HA -0.149 4.591 4.740 0.001 0.000 0.188 352 N C 1.649 177.032 175.510 -0.211 0.000 1.029 352 N CA 0.811 53.801 53.050 -0.101 0.000 0.848 352 N CB -0.056 38.406 38.487 -0.043 0.000 1.007 352 N HN 0.061 nan 8.380 nan 0.000 0.423 353 I N 1.491 121.810 120.570 -0.419 0.000 2.163 353 I HA -0.227 3.944 4.170 0.001 0.000 0.243 353 I C 2.336 178.212 176.117 -0.401 0.000 1.085 353 I CA 0.788 61.740 61.300 -0.579 0.000 1.347 353 I CB -0.828 36.473 38.000 -1.164 0.000 1.044 353 I HN 0.127 nan 8.210 nan 0.000 0.408 354 A N -0.751 121.869 122.820 -0.333 0.000 1.908 354 A HA -0.233 4.087 4.320 0.001 0.000 0.218 354 A C 2.410 179.924 177.584 -0.117 0.000 1.181 354 A CA 2.514 54.400 52.037 -0.252 0.000 0.627 354 A CB -1.262 17.655 19.000 -0.138 0.000 0.818 354 A HN 0.436 nan 8.150 nan 0.000 0.445 355 T N 0.465 114.996 114.554 -0.038 0.000 2.708 355 T HA -0.102 4.248 4.350 0.001 0.000 0.266 355 T C 1.836 176.520 174.700 -0.028 0.000 1.037 355 T CA 1.525 63.636 62.100 0.018 0.000 1.146 355 T CB -0.410 68.494 68.868 0.059 0.000 0.865 355 T HN 0.365 nan 8.240 nan 0.000 0.435 356 L N 0.760 121.944 121.223 -0.065 0.000 2.017 356 L HA -0.119 4.221 4.340 0.001 0.000 0.208 356 L C 3.068 179.896 176.870 -0.071 0.000 1.073 356 L CA 1.389 56.196 54.840 -0.055 0.000 0.745 356 L CB -0.709 41.309 42.059 -0.068 0.000 0.894 356 L HN 0.244 nan 8.230 nan 0.000 0.432 357 A N 0.068 122.811 122.820 -0.128 0.000 1.908 357 A HA -0.230 4.090 4.320 0.001 0.000 0.218 357 A C 2.077 179.608 177.584 -0.088 0.000 1.181 357 A CA 2.042 54.001 52.037 -0.130 0.000 0.627 357 A CB -0.630 18.247 19.000 -0.204 0.000 0.818 357 A HN 0.448 nan 8.150 nan 0.000 0.445 358 N N 0.273 118.922 118.700 -0.085 0.000 2.166 358 N HA -0.167 4.573 4.740 0.001 0.000 0.186 358 N C 1.747 177.244 175.510 -0.022 0.000 1.019 358 N CA 1.690 54.710 53.050 -0.051 0.000 0.856 358 N CB -0.420 38.045 38.487 -0.036 0.000 0.993 358 N HN 0.865 nan 8.380 nan 0.000 0.426 359 E N 0.706 120.898 120.200 -0.013 0.000 2.208 359 E HA -0.070 4.280 4.350 0.001 0.000 0.193 359 E C 1.139 177.741 176.600 0.003 0.000 0.988 359 E CA 0.875 57.276 56.400 0.002 0.000 0.828 359 E CB -0.119 29.589 29.700 0.012 0.000 0.763 359 E HN 0.227 nan 8.360 nan 0.000 0.478 360 K N 0.170 120.567 120.400 -0.006 0.000 2.400 360 K HA 0.101 4.422 4.320 0.001 0.000 0.194 360 K C 0.846 177.446 176.600 0.001 0.000 1.033 360 K CA 0.457 56.745 56.287 0.002 0.000 1.021 360 K CB 0.428 32.929 32.500 0.001 0.000 0.808 360 K HN 0.319 nan 8.250 nan 0.000 0.505 361 G N 2.303 111.098 108.800 -0.008 0.000 2.198 361 G HA2 -0.250 3.710 3.960 0.001 0.000 0.257 361 G HA3 -0.250 3.710 3.960 0.001 0.000 0.257 361 G C -0.075 174.824 174.900 -0.003 0.000 1.042 361 G CA -0.180 44.917 45.100 -0.005 0.000 0.791 361 G HN 0.224 nan 8.290 nan 0.000 0.502 362 I N 0.434 120.994 120.570 -0.016 0.000 2.353 362 I HA 0.306 4.477 4.170 0.001 0.000 0.293 362 I C 1.068 177.168 176.117 -0.027 0.000 0.992 362 I CA -1.113 60.182 61.300 -0.008 0.000 1.268 362 I CB 1.662 39.649 38.000 -0.021 0.000 1.387 362 I HN -0.106 nan 8.210 nan 0.000 0.478 363 V N 7.018 126.932 119.914 -0.000 0.000 2.585 363 V HA -0.012 4.108 4.120 0.001 0.000 0.296 363 V C 0.061 176.147 176.094 -0.014 0.000 1.035 363 V CA 0.051 62.352 62.300 0.001 0.000 1.084 363 V CB 0.989 32.827 31.823 0.026 0.000 0.953 363 V HN 0.352 nan 8.190 nan 0.000 0.483 364 L N 6.333 127.527 121.223 -0.048 0.000 2.322 364 L HA 0.591 4.932 4.340 0.001 0.000 0.281 364 L C -0.319 176.606 176.870 0.091 0.000 1.014 364 L CA 0.134 54.912 54.840 -0.103 0.000 0.815 364 L CB 1.605 43.418 42.059 -0.409 0.000 1.247 364 L HN 0.736 nan 8.230 nan 0.000 0.421 365 N N 2.254 121.107 118.700 0.255 0.000 2.265 365 N HA 0.859 5.599 4.740 0.001 0.000 0.300 365 N C -0.852 175.031 175.510 0.622 0.000 1.148 365 N CA -0.654 52.677 53.050 0.467 0.000 0.772 365 N CB 2.096 40.795 38.487 0.354 0.000 1.434 365 N HN 0.750 nan 8.380 nan 0.000 0.481 366 G N -0.186 108.955 108.800 0.569 0.000 2.605 366 G HA2 0.689 4.649 3.960 0.001 0.000 0.296 366 G HA3 0.689 4.649 3.960 0.001 0.000 0.296 366 G C -1.289 173.696 174.900 0.140 0.000 1.304 366 G CA -0.382 44.944 45.100 0.377 0.000 0.941 366 G HN 0.477 nan 8.290 nan 0.000 0.475 367 E N -0.179 120.067 120.200 0.076 0.000 2.408 367 E HA 0.231 4.581 4.350 0.001 0.000 0.275 367 E C -0.865 175.808 176.600 0.121 0.000 0.935 367 E CA -1.039 55.294 56.400 -0.112 0.000 0.775 367 E CB 2.252 31.881 29.700 -0.118 0.000 1.277 367 E HN 0.644 nan 8.360 nan 0.000 0.455 368 N N 0.561 119.353 118.700 0.153 0.000 2.518 368 N HA 0.219 4.960 4.740 0.001 0.000 0.283 368 N C 0.169 175.720 175.510 0.069 0.000 1.119 368 N CA -0.100 53.074 53.050 0.206 0.000 0.983 368 N CB 1.776 40.456 38.487 0.321 0.000 1.139 368 N HN 0.512 nan 8.380 nan 0.000 0.465 369 A N 2.622 125.463 122.820 0.035 0.000 1.872 369 A HA 0.119 4.439 4.320 0.001 0.000 0.214 369 A C 1.026 178.622 177.584 0.020 0.000 1.187 369 A CA 0.713 52.758 52.037 0.015 0.000 0.614 369 A CB -0.177 18.832 19.000 0.014 0.000 0.826 369 A HN 0.674 nan 8.150 nan 0.000 0.442 370 L N -1.423 119.811 121.223 0.019 0.000 2.279 370 L HA 0.394 4.734 4.340 0.001 0.000 0.262 370 L C -0.033 176.859 176.870 0.036 0.000 1.019 370 L CA -0.929 53.919 54.840 0.013 0.000 0.823 370 L CB 1.894 43.942 42.059 -0.018 0.000 1.358 370 L HN -0.019 nan 8.230 nan 0.000 0.432 371 S N 0.987 116.707 115.700 0.033 0.000 2.560 371 S HA 0.315 4.786 4.470 0.001 0.000 0.284 371 S C -0.176 174.443 174.600 0.031 0.000 1.327 371 S CA -0.165 58.064 58.200 0.050 0.000 1.055 371 S CB 0.077 63.304 63.200 0.045 0.000 0.868 371 S HN 0.236 nan 8.310 nan 0.000 0.506 372 I N 2.375 122.972 120.570 0.045 0.000 2.321 372 I HA 0.331 4.502 4.170 0.001 0.000 0.291 372 I C 1.193 177.264 176.117 -0.077 0.000 0.998 372 I CA -0.249 61.026 61.300 -0.041 0.000 1.227 372 I CB 1.361 39.319 38.000 -0.070 0.000 1.368 372 I HN 0.827 nan 8.210 nan 0.000 0.466 373 G N 5.170 113.914 108.800 -0.094 0.000 3.192 373 G HA2 0.059 4.019 3.960 0.001 0.000 0.239 373 G HA3 0.059 4.019 3.960 0.001 0.000 0.239 373 G C 0.188 175.026 174.900 -0.103 0.000 1.084 373 G CA -0.017 45.042 45.100 -0.067 0.000 0.784 373 G HN 0.559 nan 8.290 nan 0.000 0.540 374 N N 0.486 119.072 118.700 -0.191 0.000 2.264 374 N HA 0.048 4.789 4.740 0.001 0.000 0.288 374 N C 0.975 176.305 175.510 -0.301 0.000 1.094 374 N CA -0.254 52.692 53.050 -0.173 0.000 0.817 374 N CB 1.956 40.381 38.487 -0.103 0.000 1.604 374 N HN 0.220 nan 8.380 nan 0.000 0.473 375 E N 1.334 121.420 120.200 -0.191 0.000 2.401 375 E HA -0.147 4.204 4.350 0.001 0.000 0.199 375 E C 0.149 176.705 176.600 -0.073 0.000 1.023 375 E CA 1.006 57.333 56.400 -0.122 0.000 0.859 375 E CB 0.167 29.905 29.700 0.064 0.000 0.780 375 E HN 0.459 nan 8.360 nan 0.000 0.523 376 E N 1.311 121.459 120.200 -0.087 0.000 2.150 376 E HA -0.164 4.186 4.350 0.001 0.000 0.193 376 E C 1.685 178.246 176.600 -0.065 0.000 0.985 376 E CA 1.141 57.510 56.400 -0.052 0.000 0.814 376 E CB -0.016 29.658 29.700 -0.045 0.000 0.752 376 E HN 0.459 nan 8.360 nan 0.000 0.466 377 E N -0.295 119.832 120.200 -0.122 0.000 2.152 377 E HA -0.122 4.228 4.350 0.001 0.000 0.192 377 E C 1.789 178.366 176.600 -0.037 0.000 0.983 377 E CA 0.518 56.857 56.400 -0.101 0.000 0.818 377 E CB -0.237 29.387 29.700 -0.128 0.000 0.758 377 E HN 0.248 nan 8.360 nan 0.000 0.467 378 Y N 1.227 121.493 120.300 -0.058 0.000 2.224 378 Y HA -0.150 4.401 4.550 0.000 0.000 0.289 378 Y C 1.848 177.642 175.900 -0.177 0.000 1.146 378 Y CA 0.865 58.894 58.100 -0.118 0.000 1.182 378 Y CB -0.368 38.050 38.460 -0.071 0.000 0.983 378 Y HN -0.010 nan 8.280 nan 0.000 0.524 379 K N -0.231 120.194 120.400 0.041 0.000 2.057 379 K HA -0.152 4.168 4.320 0.001 0.000 0.207 379 K C 2.201 178.762 176.600 -0.065 0.000 1.049 379 K CA 1.228 57.505 56.287 -0.017 0.000 0.931 379 K CB -0.146 32.356 32.500 0.003 0.000 0.714 379 K HN 0.275 nan 8.250 nan 0.000 0.440 380 R N 0.471 120.931 120.500 -0.067 0.000 2.092 380 R HA -0.069 4.272 4.340 0.001 0.000 0.231 380 R C 2.321 178.519 176.300 -0.171 0.000 1.119 380 R CA 1.064 57.111 56.100 -0.087 0.000 0.970 380 R CB -0.448 29.811 30.300 -0.068 0.000 0.864 380 R HN 0.020 nan 8.270 nan 0.000 0.440 381 V N 1.317 121.089 119.914 -0.237 0.000 2.343 381 V HA -0.238 3.882 4.120 0.001 0.000 0.247 381 V C 2.546 178.285 176.094 -0.592 0.000 1.051 381 V CA 1.952 63.982 62.300 -0.450 0.000 1.036 381 V CB -0.765 30.667 31.823 -0.651 0.000 0.654 381 V HN 0.371 nan 8.190 nan 0.000 0.451 382 A N -0.390 122.125 122.820 -0.508 0.000 1.908 382 A HA -0.292 4.028 4.320 0.001 0.000 0.218 382 A C 2.311 179.638 177.584 -0.429 0.000 1.181 382 A CA 2.076 53.755 52.037 -0.596 0.000 0.627 382 A CB -0.534 18.337 19.000 -0.215 0.000 0.818 382 A HN 0.636 nan 8.150 nan 0.000 0.445 383 E N -0.937 119.129 120.200 -0.224 0.000 2.058 383 E HA -0.222 4.128 4.350 0.001 0.000 0.194 383 E C 1.997 178.516 176.600 -0.135 0.000 0.997 383 E CA 1.623 57.946 56.400 -0.130 0.000 0.801 383 E CB -0.182 29.508 29.700 -0.017 0.000 0.746 383 E HN 0.469 nan 8.360 nan 0.000 0.450 384 M N 0.465 119.976 119.600 -0.149 0.000 2.099 384 M HA -0.067 4.413 4.480 0.001 0.000 0.262 384 M C 2.486 178.750 176.300 -0.062 0.000 1.067 384 M CA 1.488 56.762 55.300 -0.043 0.000 1.124 384 M CB -1.377 31.097 32.600 -0.210 0.000 1.353 384 M HN 0.215 nan 8.290 nan 0.000 0.410 385 A N -0.089 122.440 122.820 -0.486 0.000 1.883 385 A HA -0.151 4.170 4.320 0.001 0.000 0.217 385 A C 2.021 179.473 177.584 -0.219 0.000 1.186 385 A CA 1.577 53.301 52.037 -0.522 0.000 0.624 385 A CB -1.174 17.249 19.000 -0.962 0.000 0.822 385 A HN 0.485 nan 8.150 nan 0.000 0.444 386 F N -0.646 119.206 119.950 -0.164 0.000 2.710 386 F HA 0.048 4.576 4.527 0.001 0.000 0.298 386 F C 1.915 177.603 175.800 -0.188 0.000 1.137 386 F CA 0.204 58.080 58.000 -0.206 0.000 1.444 386 F CB 0.095 38.913 39.000 -0.304 0.000 1.111 386 F HN 0.224 nan 8.300 nan 0.000 0.580 387 N N -1.347 117.305 118.700 -0.080 0.000 2.250 387 N HA 0.024 4.764 4.740 0.001 0.000 0.190 387 N C 0.017 175.270 175.510 -0.429 0.000 1.116 387 N CA 0.424 53.253 53.050 -0.368 0.000 0.881 387 N CB 0.367 38.288 38.487 -0.942 0.000 1.006 387 N HN 0.290 nan 8.380 nan 0.000 0.491 388 Y N 0.658 120.993 120.300 0.058 0.000 2.720 388 Y HA 0.225 4.775 4.550 0.001 0.000 0.268 388 Y C 0.333 176.267 175.900 0.057 0.000 1.142 388 Y CA -0.638 57.528 58.100 0.109 0.000 1.193 388 Y CB -0.101 38.491 38.460 0.219 0.000 1.176 388 Y HN -0.101 nan 8.280 nan 0.000 0.542 389 N N 0.301 119.089 118.700 0.146 0.000 2.721 389 N HA -0.260 4.480 4.740 0.001 0.000 0.249 389 N C -0.996 174.579 175.510 0.109 0.000 1.072 389 N CA 0.258 53.368 53.050 0.100 0.000 0.710 389 N CB -1.544 36.954 38.487 0.018 0.000 0.993 389 N HN 0.232 nan 8.380 nan 0.000 0.547 390 F N -0.166 119.868 119.950 0.140 0.000 2.495 390 F HA 0.334 4.861 4.527 0.001 0.000 0.365 390 F C 1.749 177.699 175.800 0.249 0.000 1.090 390 F CA 0.408 58.516 58.000 0.181 0.000 1.235 390 F CB 0.719 39.831 39.000 0.187 0.000 1.119 390 F HN 0.224 nan 8.300 nan 0.000 0.562 391 A N 3.004 126.024 122.820 0.333 0.000 2.119 391 A HA 0.450 4.771 4.320 0.001 0.000 0.216 391 A C 1.058 178.797 177.584 0.258 0.000 1.152 391 A CA 1.060 53.253 52.037 0.260 0.000 0.708 391 A CB -0.552 18.538 19.000 0.150 0.000 0.805 391 A HN 0.857 nan 8.150 nan 0.000 0.460 392 G N -2.308 106.709 108.800 0.362 0.000 2.601 392 G HA2 0.471 4.432 3.960 0.001 0.000 0.291 392 G HA3 0.471 4.432 3.960 0.001 0.000 0.291 392 G C -1.707 173.435 174.900 0.404 0.000 1.456 392 G CA -0.477 44.756 45.100 0.223 0.000 0.804 392 G HN 0.404 nan 8.290 nan 0.000 0.499 393 F N 0.885 120.907 119.950 0.119 0.000 2.561 393 F HA 0.740 5.268 4.527 0.001 0.000 0.313 393 F C -0.507 175.451 175.800 0.263 0.000 1.126 393 F CA -0.566 57.546 58.000 0.187 0.000 0.918 393 F CB 2.542 41.636 39.000 0.157 0.000 1.199 393 F HN 0.448 nan 8.300 nan 0.000 0.444 394 T N 7.186 121.327 114.554 -0.689 0.000 2.786 394 T HA 0.455 4.805 4.350 0.001 0.000 0.283 394 T C -1.151 173.121 174.700 -0.715 0.000 0.992 394 T CA -0.421 61.458 62.100 -0.369 0.000 0.954 394 T CB 1.254 70.063 68.868 -0.098 0.000 0.934 394 T HN 0.583 nan 8.240 nan 0.000 0.440 395 L N 4.639 125.710 121.223 -0.254 0.000 2.290 395 L HA 0.584 4.924 4.340 0.001 0.000 0.284 395 L C -0.659 176.190 176.870 -0.035 0.000 1.078 395 L CA -0.516 54.296 54.840 -0.047 0.000 0.815 395 L CB 0.572 42.744 42.059 0.188 0.000 1.162 395 L HN 0.645 nan 8.230 nan 0.000 0.435 396 L N 6.685 127.914 121.223 0.011 0.000 2.265 396 L HA 0.628 4.968 4.340 0.001 0.000 0.289 396 L C -0.544 176.368 176.870 0.070 0.000 1.033 396 L CA -0.263 54.590 54.840 0.021 0.000 0.814 396 L CB 0.416 42.483 42.059 0.013 0.000 1.203 396 L HN 0.852 nan 8.230 nan 0.000 0.423 397 R N 2.807 123.345 120.500 0.062 0.000 2.764 397 R HA 0.140 4.480 4.340 0.001 0.000 0.270 397 R C 0.190 176.528 176.300 0.064 0.000 1.014 397 R CA -0.581 55.551 56.100 0.053 0.000 0.904 397 R CB 1.072 31.417 30.300 0.075 0.000 1.236 397 R HN 0.606 nan 8.270 nan 0.000 0.466 398 Y N 1.932 122.175 120.300 -0.094 0.000 1.987 398 Y HA -0.520 4.030 4.550 0.001 0.000 0.222 398 Y C 2.313 178.128 175.900 -0.143 0.000 1.222 398 Y CA 3.137 61.157 58.100 -0.133 0.000 1.007 398 Y CB -0.034 38.397 38.460 -0.048 0.000 0.811 398 Y HN 0.674 nan 8.280 nan 0.000 0.530 399 Q N -0.490 119.453 119.800 0.238 0.000 2.173 399 Q HA -0.252 4.088 4.340 0.001 0.000 0.208 399 Q C 1.620 177.666 176.000 0.078 0.000 0.989 399 Q CA 1.961 57.872 55.803 0.180 0.000 0.872 399 Q CB -0.899 28.064 28.738 0.376 0.000 0.909 399 Q HN 0.585 nan 8.270 nan 0.000 0.420 400 D N 1.215 121.657 120.400 0.070 0.000 2.123 400 D HA -0.127 4.514 4.640 0.001 0.000 0.196 400 D C 2.132 178.466 176.300 0.056 0.000 0.992 400 D CA 2.186 56.234 54.000 0.080 0.000 0.833 400 D CB -0.026 40.828 40.800 0.090 0.000 0.954 400 D HN 0.439 nan 8.370 nan 0.000 0.455 401 V N -2.646 117.248 119.914 -0.033 0.000 3.523 401 V HA 0.164 4.284 4.120 0.001 0.000 0.255 401 V C 1.984 178.017 176.094 -0.102 0.000 1.226 401 V CA 0.094 62.385 62.300 -0.015 0.000 1.092 401 V CB -0.028 31.786 31.823 -0.015 0.000 0.817 401 V HN -0.096 nan 8.190 nan 0.000 0.458 402 M N 1.064 120.442 119.600 -0.370 0.000 2.229 402 M HA 0.072 4.552 4.480 0.001 0.000 0.264 402 M C 1.466 177.499 176.300 -0.445 0.000 1.063 402 M CA 1.792 56.754 55.300 -0.563 0.000 1.114 402 M CB -0.710 31.173 32.600 -1.195 0.000 1.387 402 M HN 0.553 nan 8.290 nan 0.000 0.420 403 Y N -1.727 118.602 120.300 0.048 0.000 2.658 403 Y HA 0.370 4.920 4.550 0.001 0.000 0.276 403 Y C 0.313 176.256 175.900 0.072 0.000 1.167 403 Y CA -0.800 57.334 58.100 0.057 0.000 1.230 403 Y CB 0.137 38.628 38.460 0.052 0.000 1.144 403 Y HN 0.078 nan 8.280 nan 0.000 0.529 404 N N 0.742 119.546 118.700 0.173 0.000 2.640 404 N HA 0.096 4.836 4.740 0.001 0.000 0.262 404 N C -0.391 175.230 175.510 0.186 0.000 1.174 404 N CA -0.016 53.131 53.050 0.162 0.000 0.791 404 N CB 0.394 38.968 38.487 0.145 0.000 1.279 404 N HN 0.096 nan 8.380 nan 0.000 0.535 405 N N 0.151 118.970 118.700 0.198 0.000 2.223 405 N HA -0.110 4.630 4.740 0.001 0.000 0.185 405 N C 1.573 177.214 175.510 0.218 0.000 1.016 405 N CA 0.924 54.129 53.050 0.258 0.000 0.863 405 N CB 0.192 38.810 38.487 0.218 0.000 0.983 405 N HN 0.450 nan 8.380 nan 0.000 0.429 406 S N -0.042 115.758 115.700 0.167 0.000 2.345 406 S HA 0.059 4.530 4.470 0.001 0.000 0.220 406 S C 1.803 176.509 174.600 0.177 0.000 1.031 406 S CA 0.672 58.961 58.200 0.147 0.000 0.996 406 S CB -0.277 62.990 63.200 0.112 0.000 0.882 406 S HN 0.237 nan 8.310 nan 0.000 0.445 407 L N 0.523 121.864 121.223 0.195 0.000 2.083 407 L HA -0.109 4.231 4.340 0.001 0.000 0.209 407 L C 2.625 179.697 176.870 0.337 0.000 1.083 407 L CA 1.529 56.538 54.840 0.282 0.000 0.752 407 L CB -0.412 41.798 42.059 0.252 0.000 0.899 407 L HN 0.437 nan 8.230 nan 0.000 0.433 408 M N 0.083 119.830 119.600 0.244 0.000 2.108 408 M HA -0.128 4.353 4.480 0.001 0.000 0.261 408 M C 1.977 178.369 176.300 0.152 0.000 1.066 408 M CA 2.133 57.544 55.300 0.186 0.000 1.107 408 M CB -0.917 31.782 32.600 0.164 0.000 1.356 408 M HN 0.123 nan 8.290 nan 0.000 0.406 409 G N -0.008 108.885 108.800 0.155 0.000 2.422 409 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 409 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 409 G C 1.561 176.513 174.900 0.086 0.000 1.146 409 G CA 0.735 45.898 45.100 0.104 0.000 0.769 409 G HN 0.397 nan 8.290 nan 0.000 0.547 410 K N 0.076 120.568 120.400 0.153 0.000 2.097 410 K HA 0.010 4.331 4.320 0.001 0.000 0.205 410 K C 2.066 178.684 176.600 0.030 0.000 1.050 410 K CA 0.489 56.870 56.287 0.157 0.000 0.938 410 K CB -0.628 32.054 32.500 0.303 0.000 0.718 410 K HN 0.424 nan 8.250 nan 0.000 0.442 411 F N 2.800 122.648 119.950 -0.171 0.000 2.075 411 F HA -0.203 4.324 4.527 0.000 0.000 0.297 411 F C 2.525 178.099 175.800 -0.376 0.000 1.113 411 F CA 1.728 59.380 58.000 -0.581 0.000 1.218 411 F CB -0.107 38.584 39.000 -0.515 0.000 0.984 411 F HN -0.071 nan 8.300 nan 0.000 0.472 412 K N 0.217 120.555 120.400 -0.103 0.000 2.020 412 K HA -0.304 4.016 4.320 0.001 0.000 0.212 412 K C 1.993 178.444 176.600 -0.249 0.000 1.050 412 K CA 2.250 58.431 56.287 -0.178 0.000 0.929 412 K CB -0.671 31.766 32.500 -0.105 0.000 0.714 412 K HN 0.387 nan 8.250 nan 0.000 0.443 413 D N 0.171 120.466 120.400 -0.175 0.000 2.092 413 D HA -0.175 4.466 4.640 0.001 0.000 0.193 413 D C 1.962 178.143 176.300 -0.198 0.000 0.994 413 D CA 1.621 55.532 54.000 -0.148 0.000 0.828 413 D CB -0.016 40.739 40.800 -0.075 0.000 0.963 413 D HN 0.320 nan 8.370 nan 0.000 0.450 414 L N -0.999 120.075 121.223 -0.249 0.000 2.202 414 L HA 0.104 4.444 4.340 0.001 0.000 0.205 414 L C 2.022 178.722 176.870 -0.283 0.000 1.083 414 L CA 0.486 55.188 54.840 -0.230 0.000 0.790 414 L CB 0.049 42.005 42.059 -0.172 0.000 0.942 414 L HN 0.108 nan 8.230 nan 0.000 0.452 415 L N -1.669 119.187 121.223 -0.611 0.000 2.840 415 L HA 0.288 4.629 4.340 0.001 0.000 0.249 415 L C 1.436 177.990 176.870 -0.527 0.000 1.119 415 L CA -0.013 54.458 54.840 -0.615 0.000 0.930 415 L CB 0.158 41.583 42.059 -1.057 0.000 1.295 415 L HN 0.102 nan 8.230 nan 0.000 0.534 416 G N 2.034 110.414 108.800 -0.700 0.000 3.541 416 G HA2 0.386 4.347 3.960 0.001 0.000 0.253 416 G HA3 0.386 4.347 3.960 0.001 0.000 0.253 416 G C 0.041 174.834 174.900 -0.179 0.000 1.017 416 G CA 0.009 44.897 45.100 -0.353 0.000 1.832 416 G HN 0.019 nan 8.290 nan 0.000 0.649 417 V N -2.099 117.772 119.914 -0.072 0.000 2.850 417 V HA 0.815 4.936 4.120 0.001 0.000 0.315 417 V C -0.080 176.005 176.094 -0.015 0.000 1.064 417 V CA -0.831 61.412 62.300 -0.095 0.000 0.979 417 V CB 1.892 33.576 31.823 -0.231 0.000 1.039 417 V HN 0.027 nan 8.190 nan 0.000 0.452 418 T N 4.564 119.073 114.554 -0.075 0.000 2.756 418 T HA 0.525 4.875 4.350 0.001 0.000 0.290 418 T C -2.721 171.923 174.700 -0.093 0.000 0.985 418 T CA -0.948 61.119 62.100 -0.055 0.000 0.955 418 T CB 1.309 70.139 68.868 -0.063 0.000 0.930 418 T HN 0.705 nan 8.240 nan 0.000 0.451 419 P HA 0.346 nan 4.420 nan 0.000 0.276 419 P C -0.980 176.263 177.300 -0.095 0.000 1.235 419 P CA -0.423 62.617 63.100 -0.100 0.000 0.772 419 P CB 0.768 32.443 31.700 -0.040 0.000 0.871 420 V N 5.482 125.323 119.914 -0.123 0.000 2.577 420 V HA 0.497 4.617 4.120 0.001 0.000 0.303 420 V C -0.535 175.501 176.094 -0.096 0.000 1.042 420 V CA -1.170 61.066 62.300 -0.108 0.000 0.872 420 V CB 1.849 33.591 31.823 -0.135 0.000 0.998 420 V HN 0.414 nan 8.190 nan 0.000 0.423 421 M N 6.883 126.447 119.600 -0.060 0.000 2.246 421 M HA 0.412 4.892 4.480 0.001 0.000 0.350 421 M C -0.449 175.843 176.300 -0.014 0.000 1.406 421 M CA 0.968 56.248 55.300 -0.034 0.000 1.089 421 M CB 0.205 32.794 32.600 -0.018 0.000 1.782 421 M HN 0.697 nan 8.290 nan 0.000 0.457 422 Q N 3.104 122.914 119.800 0.017 0.000 2.456 422 Q HA 0.513 4.853 4.340 0.001 0.000 0.283 422 Q C -1.170 174.906 176.000 0.126 0.000 1.084 422 Q CA -0.603 55.264 55.803 0.107 0.000 0.801 422 Q CB 2.288 31.127 28.738 0.168 0.000 1.434 422 Q HN 0.671 nan 8.270 nan 0.000 0.419 423 T N 1.866 116.522 114.554 0.169 0.000 2.758 423 T HA 0.495 4.845 4.350 0.001 0.000 0.285 423 T C 0.087 174.855 174.700 0.113 0.000 0.981 423 T CA -0.480 61.688 62.100 0.113 0.000 0.965 423 T CB 0.451 69.370 68.868 0.086 0.000 0.927 423 T HN 0.251 nan 8.240 nan 0.000 0.448 424 I N 4.177 124.790 120.570 0.072 0.000 2.336 424 I HA 0.406 4.576 4.170 0.001 0.000 0.292 424 I C -0.115 176.065 176.117 0.106 0.000 0.991 424 I CA -0.765 60.568 61.300 0.056 0.000 1.227 424 I CB 1.211 39.183 38.000 -0.048 0.000 1.366 424 I HN 0.317 nan 8.210 nan 0.000 0.466 425 V N 7.300 127.297 119.914 0.138 0.000 2.487 425 V HA 0.501 4.621 4.120 0.001 0.000 0.298 425 V C -0.101 176.112 176.094 0.199 0.000 1.028 425 V CA -0.699 61.690 62.300 0.147 0.000 0.860 425 V CB 2.529 34.410 31.823 0.097 0.000 0.991 425 V HN 0.428 nan 8.190 nan 0.000 0.427 426 V N 4.538 124.595 119.914 0.239 0.000 2.483 426 V HA 0.529 4.649 4.120 0.001 0.000 0.297 426 V C -0.171 176.095 176.094 0.287 0.000 1.027 426 V CA -0.934 61.533 62.300 0.279 0.000 0.855 426 V CB 1.794 33.818 31.823 0.335 0.000 0.995 426 V HN 0.776 nan 8.190 nan 0.000 0.424 427 K N 2.941 123.486 120.400 0.242 0.000 2.095 427 K HA 0.552 4.872 4.320 0.001 0.000 0.252 427 K C 0.566 177.311 176.600 0.242 0.000 0.977 427 K CA -0.340 56.076 56.287 0.214 0.000 0.900 427 K CB 0.369 32.957 32.500 0.146 0.000 1.060 427 K HN 0.620 nan 8.250 nan 0.000 0.449 428 N N -0.659 118.155 118.700 0.190 0.000 2.735 428 N HA -0.162 4.579 4.740 0.001 0.000 0.248 428 N C -1.172 174.364 175.510 0.044 0.000 1.083 428 N CA 0.532 53.667 53.050 0.141 0.000 0.703 428 N CB -1.810 36.775 38.487 0.164 0.000 1.005 428 N HN 0.191 nan 8.380 nan 0.000 0.550 429 V N 1.898 121.796 119.914 -0.028 0.000 2.415 429 V HA 0.147 4.267 4.120 0.001 0.000 0.267 429 V C -1.195 174.601 176.094 -0.496 0.000 1.042 429 V CA -0.904 61.088 62.300 -0.513 0.000 1.000 429 V CB 0.910 32.418 31.823 -0.524 0.000 1.015 429 V HN 0.093 nan 8.190 nan 0.000 0.478 430 P HA 0.089 nan 4.420 nan 0.000 0.235 430 P C 0.262 177.350 177.300 -0.353 0.000 1.765 430 P CA -0.029 62.841 63.100 -0.383 0.000 1.034 430 P CB -0.424 31.086 31.700 -0.316 0.000 1.984 431 T N -0.542 113.837 114.554 -0.292 0.000 2.902 431 T HA 0.606 4.956 4.350 0.001 0.000 0.280 431 T C 0.442 175.065 174.700 -0.128 0.000 0.992 431 T CA -0.435 61.524 62.100 -0.235 0.000 1.015 431 T CB 1.256 70.000 68.868 -0.206 0.000 1.044 431 T HN 0.294 nan 8.240 nan 0.000 0.520 432 T N -1.369 113.124 114.554 -0.102 0.000 2.887 432 T HA 0.583 4.933 4.350 0.001 0.000 0.292 432 T C -0.000 174.673 174.700 -0.045 0.000 1.087 432 T CA -1.183 60.877 62.100 -0.067 0.000 1.009 432 T CB 0.751 69.584 68.868 -0.058 0.000 1.203 432 T HN 0.570 nan 8.240 nan 0.000 0.518 433 I N 1.862 122.412 120.570 -0.034 0.000 2.906 433 I HA 0.224 4.395 4.170 0.001 0.000 0.301 433 I C 1.793 177.906 176.117 -0.008 0.000 1.221 433 I CA 1.901 63.190 61.300 -0.018 0.000 1.435 433 I CB -0.645 37.345 38.000 -0.016 0.000 1.345 433 I HN 1.274 nan 8.210 nan 0.000 0.558 434 G N 5.199 114.005 108.800 0.010 0.000 2.213 434 G HA2 -0.198 3.763 3.960 0.001 0.000 0.236 434 G HA3 -0.198 3.763 3.960 0.001 0.000 0.236 434 G C 0.109 175.014 174.900 0.008 0.000 0.991 434 G CA -0.287 44.822 45.100 0.015 0.000 0.629 434 G HN 0.532 nan 8.290 nan 0.000 0.517 435 D N 1.776 122.164 120.400 -0.019 0.000 2.345 435 D HA 0.546 5.187 4.640 0.001 0.000 0.247 435 D C 0.852 177.089 176.300 -0.104 0.000 1.108 435 D CA 1.165 55.117 54.000 -0.081 0.000 0.894 435 D CB 1.317 42.024 40.800 -0.156 0.000 1.203 435 D HN 0.480 nan 8.370 nan 0.000 0.430 436 T N -1.824 112.634 114.554 -0.159 0.000 2.887 436 T HA 0.633 4.983 4.350 0.001 0.000 0.288 436 T C -0.296 174.101 174.700 -0.505 0.000 1.021 436 T CA -0.904 61.042 62.100 -0.256 0.000 1.000 436 T CB 1.298 70.123 68.868 -0.073 0.000 1.034 436 T HN 0.005 nan 8.240 nan 0.000 0.467 437 V N 2.760 122.147 119.914 -0.879 0.000 2.483 437 V HA 0.608 4.728 4.120 0.001 0.000 0.295 437 V C -1.155 174.495 176.094 -0.740 0.000 1.035 437 V CA -0.653 61.161 62.300 -0.810 0.000 0.896 437 V CB 0.829 31.997 31.823 -1.092 0.000 0.986 437 V HN 0.911 nan 8.190 nan 0.000 0.447 438 Y N 3.915 123.773 120.300 -0.738 0.000 2.665 438 Y HA 0.793 5.343 4.550 0.001 0.000 0.336 438 Y C -0.001 175.641 175.900 -0.429 0.000 1.085 438 Y CA -1.160 56.542 58.100 -0.664 0.000 1.096 438 Y CB 1.962 39.814 38.460 -1.014 0.000 1.301 438 Y HN 0.630 nan 8.280 nan 0.000 0.493 439 I N -1.324 119.281 120.570 0.058 0.000 2.769 439 I HA 0.887 5.057 4.170 0.001 0.000 0.298 439 I C -0.892 175.420 176.117 0.325 0.000 1.128 439 I CA -0.587 60.861 61.300 0.246 0.000 1.031 439 I CB 2.537 40.638 38.000 0.168 0.000 1.235 439 I HN 0.518 nan 8.210 nan 0.000 0.423 440 T N 2.553 117.357 114.554 0.418 0.000 2.900 440 T HA 0.874 5.224 4.350 0.001 0.000 0.303 440 T C -0.568 174.087 174.700 -0.075 0.000 1.142 440 T CA -0.152 62.099 62.100 0.253 0.000 1.007 440 T CB 1.778 70.904 68.868 0.430 0.000 1.156 440 T HN 1.225 nan 8.240 nan 0.000 0.490 441 G N 1.701 110.193 108.800 -0.514 0.000 2.788 441 G HA2 0.402 4.363 3.960 0.001 0.000 0.293 441 G HA3 0.402 4.363 3.960 0.001 0.000 0.293 441 G C 0.536 174.561 174.900 -1.459 0.000 1.392 441 G CA -0.194 44.235 45.100 -1.119 0.000 0.810 441 G HN 0.673 nan 8.290 nan 0.000 0.508 442 N N -0.414 117.632 118.700 -1.089 0.000 2.188 442 N HA -0.059 4.681 4.740 0.001 0.000 0.184 442 N C 0.841 176.198 175.510 -0.255 0.000 1.018 442 N CA 0.702 53.430 53.050 -0.537 0.000 0.858 442 N CB -0.157 38.349 38.487 0.031 0.000 0.989 442 N HN 0.443 nan 8.380 nan 0.000 0.426 443 R N -0.410 119.960 120.500 -0.217 0.000 2.560 443 R HA 0.442 4.782 4.340 0.001 0.000 0.270 443 R C 1.207 177.427 176.300 -0.133 0.000 1.074 443 R CA 0.151 56.166 56.100 -0.143 0.000 1.140 443 R CB 0.491 30.698 30.300 -0.154 0.000 1.073 443 R HN 0.220 nan 8.270 nan 0.000 0.527 444 A N 1.789 124.570 122.820 -0.066 0.000 2.019 444 A HA -0.180 4.141 4.320 0.001 0.000 0.219 444 A C 1.608 179.166 177.584 -0.043 0.000 1.164 444 A CA 1.506 53.536 52.037 -0.012 0.000 0.644 444 A CB -0.276 18.772 19.000 0.079 0.000 0.805 444 A HN 0.789 nan 8.150 nan 0.000 0.449 445 E N -0.483 119.622 120.200 -0.159 0.000 2.268 445 E HA -0.028 4.322 4.350 0.001 0.000 0.195 445 E C 1.203 177.688 176.600 -0.191 0.000 0.995 445 E CA 0.709 56.944 56.400 -0.276 0.000 0.836 445 E CB -0.151 29.258 29.700 -0.485 0.000 0.763 445 E HN 0.626 nan 8.360 nan 0.000 0.491 446 L N -1.257 119.862 121.223 -0.173 0.000 2.667 446 L HA 0.317 4.658 4.340 0.001 0.000 0.232 446 L C 1.120 177.938 176.870 -0.086 0.000 1.138 446 L CA 0.201 54.950 54.840 -0.153 0.000 0.921 446 L CB 0.546 42.475 42.059 -0.217 0.000 1.180 446 L HN 0.272 nan 8.230 nan 0.000 0.487 447 G N -1.098 107.674 108.800 -0.048 0.000 2.157 447 G HA2 -0.313 3.648 3.960 0.001 0.000 0.248 447 G HA3 -0.313 3.648 3.960 0.001 0.000 0.248 447 G C 0.582 175.559 174.900 0.128 0.000 0.979 447 G CA 0.085 45.241 45.100 0.093 0.000 0.650 447 G HN 0.199 nan 8.290 nan 0.000 0.529 448 S N -1.677 114.005 115.700 -0.031 0.000 3.550 448 S HA -0.288 4.182 4.470 0.001 0.000 0.372 448 S C 1.138 175.803 174.600 0.108 0.000 0.966 448 S CA 1.730 59.913 58.200 -0.029 0.000 1.229 448 S CB -1.997 61.260 63.200 0.096 0.000 0.917 448 S HN 1.811 nan 8.310 nan 0.000 0.496 449 W N -2.077 119.299 121.300 0.127 0.000 2.589 449 W HA -0.259 4.401 4.660 0.000 0.000 0.272 449 W C 0.332 176.915 176.519 0.107 0.000 1.060 449 W CA 0.580 57.993 57.345 0.113 0.000 0.533 449 W CB -1.590 27.891 29.460 0.035 0.000 2.084 449 W HN 0.621 nan 8.180 nan 0.000 1.371 450 D N 0.388 120.951 120.400 0.271 0.000 2.389 450 D HA 0.298 4.938 4.640 0.001 0.000 0.247 450 D C 1.341 177.718 176.300 0.128 0.000 1.128 450 D CA 1.331 55.426 54.000 0.158 0.000 0.884 450 D CB 1.152 42.005 40.800 0.089 0.000 1.194 450 D HN 0.072 nan 8.370 nan 0.000 0.441 451 T N 0.399 114.959 114.554 0.010 0.000 2.985 451 T HA 0.077 4.428 4.350 0.001 0.000 0.254 451 T C 1.462 176.121 174.700 -0.068 0.000 1.021 451 T CA -0.331 61.711 62.100 -0.097 0.000 0.957 451 T CB 0.170 68.724 68.868 -0.524 0.000 1.047 451 T HN 0.174 nan 8.240 nan 0.000 0.511 452 K N 2.349 122.699 120.400 -0.083 0.000 1.975 452 K HA -0.025 4.295 4.320 0.001 0.000 0.210 452 K C 2.139 178.677 176.600 -0.103 0.000 1.041 452 K CA 1.985 58.212 56.287 -0.099 0.000 0.942 452 K CB -0.117 32.319 32.500 -0.107 0.000 0.729 452 K HN 0.699 nan 8.250 nan 0.000 0.439 453 Q N -2.245 117.456 119.800 -0.166 0.000 2.211 453 Q HA 0.092 4.432 4.340 0.001 0.000 0.242 453 Q C 0.815 176.856 176.000 0.068 0.000 0.825 453 Q CA -0.075 55.663 55.803 -0.108 0.000 0.951 453 Q CB 0.272 28.921 28.738 -0.147 0.000 1.130 453 Q HN 0.134 nan 8.270 nan 0.000 0.496 454 Y N 1.764 122.073 120.300 0.014 0.000 2.458 454 Y HA 0.357 4.907 4.550 0.001 0.000 0.256 454 Y C -1.804 174.129 175.900 0.056 0.000 1.159 454 Y CA -2.572 55.534 58.100 0.011 0.000 1.261 454 Y CB -0.603 37.864 38.460 0.011 0.000 1.119 454 Y HN 0.105 nan 8.280 nan 0.000 0.524 455 P HA 0.041 nan 4.420 nan 0.000 0.269 455 P C -0.070 177.396 177.300 0.278 0.000 1.215 455 P CA 0.408 63.678 63.100 0.283 0.000 0.780 455 P CB 1.527 33.437 31.700 0.350 0.000 0.898 456 I N 1.795 122.492 120.570 0.211 0.000 2.315 456 I HA 0.201 4.371 4.170 0.001 0.000 0.291 456 I C 1.145 177.267 176.117 0.009 0.000 1.006 456 I CA -0.462 60.898 61.300 0.101 0.000 1.265 456 I CB 0.766 38.776 38.000 0.017 0.000 1.387 456 I HN 0.356 nan 8.210 nan 0.000 0.475 457 Q N 6.436 126.142 119.800 -0.157 0.000 2.293 457 Q HA 0.498 4.839 4.340 0.001 0.000 0.251 457 Q C -1.227 174.385 176.000 -0.646 0.000 0.930 457 Q CA -0.395 55.004 55.803 -0.672 0.000 0.893 457 Q CB 1.127 29.377 28.738 -0.812 0.000 1.215 457 Q HN 0.588 nan 8.270 nan 0.000 0.425 458 L N 3.071 123.883 121.223 -0.684 0.000 2.332 458 L HA 0.553 4.893 4.340 0.001 0.000 0.269 458 L C -1.067 175.506 176.870 -0.494 0.000 1.016 458 L CA -1.076 53.546 54.840 -0.363 0.000 0.809 458 L CB 1.121 43.173 42.059 -0.013 0.000 1.280 458 L HN 0.687 nan 8.230 nan 0.000 0.447 459 Y N -1.144 119.279 120.300 0.206 0.000 2.512 459 Y HA 0.308 4.858 4.550 0.001 0.000 0.348 459 Y C -0.579 175.167 175.900 -0.257 0.000 0.990 459 Y CA -0.752 57.392 58.100 0.072 0.000 1.033 459 Y CB 1.589 40.031 38.460 -0.031 0.000 1.259 459 Y HN 0.282 nan 8.280 nan 0.000 0.461 460 Y N 2.286 122.078 120.300 -0.847 0.000 2.442 460 Y HA 0.198 4.748 4.550 0.001 0.000 0.330 460 Y C -0.202 175.399 175.900 -0.498 0.000 1.129 460 Y CA -0.570 56.809 58.100 -1.201 0.000 1.365 460 Y CB 0.604 38.175 38.460 -1.483 0.000 1.233 460 Y HN 0.576 nan 8.280 nan 0.000 0.529 461 D N 3.895 123.641 120.400 -1.091 0.000 2.485 461 D HA 0.117 4.757 4.640 0.001 0.000 0.221 461 D C 0.920 176.580 176.300 -1.066 0.000 1.112 461 D CA 0.245 53.792 54.000 -0.755 0.000 0.911 461 D CB 0.577 41.147 40.800 -0.383 0.000 1.019 461 D HN 0.675 nan 8.370 nan 0.000 0.516 462 S N 2.964 118.111 115.700 -0.922 0.000 2.392 462 S HA -0.323 4.147 4.470 0.001 0.000 0.232 462 S C 1.880 176.323 174.600 -0.261 0.000 1.041 462 S CA 1.125 59.016 58.200 -0.514 0.000 1.026 462 S CB -0.577 62.550 63.200 -0.122 0.000 0.845 462 S HN 0.700 nan 8.310 nan 0.000 0.465 463 H N 1.733 120.644 119.070 -0.265 0.000 2.261 463 H HA 0.048 4.605 4.556 0.001 0.000 0.301 463 H C 1.763 177.004 175.328 -0.146 0.000 1.067 463 H CA 1.919 57.871 56.048 -0.159 0.000 1.297 463 H CB -0.474 29.210 29.762 -0.130 0.000 1.377 463 H HN 0.510 nan 8.280 nan 0.000 0.492 464 S N 0.699 116.342 115.700 -0.095 0.000 2.562 464 S HA -0.079 4.391 4.470 0.001 0.000 0.221 464 S C 0.503 175.023 174.600 -0.133 0.000 0.975 464 S CA 0.529 58.671 58.200 -0.097 0.000 0.918 464 S CB -0.404 62.800 63.200 0.005 0.000 0.772 464 S HN 0.642 nan 8.310 nan 0.000 0.531 465 N N 2.142 120.704 118.700 -0.229 0.000 2.671 465 N HA -0.180 4.560 4.740 0.001 0.000 0.261 465 N C -1.274 174.264 175.510 0.046 0.000 1.053 465 N CA 1.139 54.141 53.050 -0.079 0.000 0.732 465 N CB -1.254 37.272 38.487 0.065 0.000 0.887 465 N HN 0.620 nan 8.380 nan 0.000 0.546 466 D N -1.333 118.998 120.400 -0.114 0.000 2.713 466 D HA 0.511 5.152 4.640 0.001 0.000 0.306 466 D C -1.261 175.002 176.300 -0.063 0.000 1.299 466 D CA -0.647 53.397 54.000 0.073 0.000 0.823 466 D CB -0.184 40.673 40.800 0.096 0.000 1.353 466 D HN 0.145 nan 8.370 nan 0.000 0.447 467 W N 0.359 121.722 121.300 0.105 0.000 2.475 467 W HA 0.673 5.333 4.660 0.001 0.000 0.317 467 W C 0.428 176.976 176.519 0.049 0.000 1.046 467 W CA -0.523 56.868 57.345 0.077 0.000 1.215 467 W CB 1.532 31.022 29.460 0.051 0.000 1.335 467 W HN 0.557 nan 8.180 nan 0.000 0.471 468 R N 2.025 122.641 120.500 0.194 0.000 2.781 468 R HA 0.988 5.328 4.340 0.001 0.000 0.269 468 R C -0.672 175.707 176.300 0.131 0.000 1.025 468 R CA -1.355 54.826 56.100 0.136 0.000 0.914 468 R CB 1.743 32.088 30.300 0.076 0.000 1.236 468 R HN 0.598 nan 8.270 nan 0.000 0.465 469 G N 0.275 109.137 108.800 0.104 0.000 2.732 469 G HA2 0.296 4.257 3.960 0.001 0.000 0.296 469 G HA3 0.296 4.257 3.960 0.001 0.000 0.296 469 G C -1.798 173.147 174.900 0.074 0.000 1.448 469 G CA -1.124 44.046 45.100 0.116 0.000 0.911 469 G HN 0.555 nan 8.290 nan 0.000 0.528 470 N N 0.371 119.113 118.700 0.070 0.000 2.521 470 N HA 0.428 5.168 4.740 0.001 0.000 0.236 470 N C -0.171 175.356 175.510 0.029 0.000 1.067 470 N CA -0.258 52.818 53.050 0.043 0.000 0.939 470 N CB 1.740 40.244 38.487 0.028 0.000 1.201 470 N HN 0.287 nan 8.380 nan 0.000 0.511 471 V N 2.095 122.017 119.914 0.013 0.000 2.481 471 V HA 0.300 4.421 4.120 0.001 0.000 0.286 471 V C 0.335 176.405 176.094 -0.040 0.000 1.042 471 V CA -0.887 61.400 62.300 -0.021 0.000 0.928 471 V CB 1.784 33.572 31.823 -0.058 0.000 0.986 471 V HN 0.197 nan 8.190 nan 0.000 0.462 472 V N 6.134 126.010 119.914 -0.063 0.000 2.385 472 V HA 0.367 4.488 4.120 0.001 0.000 0.269 472 V C -0.135 175.870 176.094 -0.148 0.000 1.043 472 V CA -0.292 61.954 62.300 -0.090 0.000 0.906 472 V CB 1.005 32.783 31.823 -0.076 0.000 0.995 472 V HN 0.475 nan 8.190 nan 0.000 0.467 473 L N 7.461 128.581 121.223 -0.171 0.000 2.303 473 L HA 0.680 5.020 4.340 0.001 0.000 0.266 473 L C -2.373 174.337 176.870 -0.267 0.000 1.011 473 L CA -2.586 52.117 54.840 -0.227 0.000 0.818 473 L CB 2.043 43.976 42.059 -0.210 0.000 1.326 473 L HN 0.360 nan 8.230 nan 0.000 0.435 474 P HA 0.214 nan 4.420 nan 0.000 0.282 474 P C -0.801 176.344 177.300 -0.257 0.000 1.274 474 P CA -0.387 62.523 63.100 -0.318 0.000 0.770 474 P CB 0.927 32.399 31.700 -0.379 0.000 0.867 475 A N 3.901 126.589 122.820 -0.222 0.000 2.483 475 A HA 0.068 4.388 4.320 0.001 0.000 0.238 475 A C 0.790 178.260 177.584 -0.189 0.000 1.070 475 A CA -0.038 51.872 52.037 -0.212 0.000 0.770 475 A CB -0.733 18.168 19.000 -0.165 0.000 1.008 475 A HN 0.693 nan 8.150 nan 0.000 0.497 476 E N -0.614 119.470 120.200 -0.194 0.000 2.476 476 E HA -0.185 4.165 4.350 0.001 0.000 0.251 476 E C -0.502 176.021 176.600 -0.128 0.000 1.130 476 E CA 0.671 56.983 56.400 -0.148 0.000 0.736 476 E CB -1.015 28.619 29.700 -0.110 0.000 1.298 476 E HN 0.567 nan 8.360 nan 0.000 0.400 477 R N 0.415 120.828 120.500 -0.145 0.000 2.686 477 R HA 0.362 4.703 4.340 0.001 0.000 0.283 477 R C -0.325 175.928 176.300 -0.078 0.000 0.978 477 R CA -1.127 54.906 56.100 -0.112 0.000 0.897 477 R CB 1.055 31.270 30.300 -0.142 0.000 1.192 477 R HN -0.053 nan 8.270 nan 0.000 0.457 478 N N 2.287 120.968 118.700 -0.030 0.000 2.497 478 N HA 0.302 5.043 4.740 0.001 0.000 0.271 478 N C 0.018 175.551 175.510 0.039 0.000 1.142 478 N CA -0.043 53.023 53.050 0.026 0.000 0.965 478 N CB 0.598 39.108 38.487 0.039 0.000 1.077 478 N HN 0.468 nan 8.380 nan 0.000 0.462 479 I N -2.159 118.476 120.570 0.108 0.000 2.785 479 I HA 0.628 4.798 4.170 0.001 0.000 0.302 479 I C -0.575 175.665 176.117 0.205 0.000 1.069 479 I CA -0.891 60.480 61.300 0.118 0.000 1.045 479 I CB 2.479 40.538 38.000 0.099 0.000 1.236 479 I HN 0.200 nan 8.210 nan 0.000 0.429 480 E N 4.064 124.367 120.200 0.170 0.000 2.234 480 E HA 0.669 5.019 4.350 0.001 0.000 0.266 480 E C -1.623 175.088 176.600 0.185 0.000 0.877 480 E CA -0.598 55.920 56.400 0.197 0.000 0.758 480 E CB 2.574 32.430 29.700 0.261 0.000 1.170 480 E HN 0.595 nan 8.360 nan 0.000 0.415 481 F N -0.191 119.787 119.950 0.047 0.000 2.686 481 F HA 0.681 5.208 4.527 0.001 0.000 0.311 481 F C -1.452 174.475 175.800 0.210 0.000 1.128 481 F CA -1.037 56.968 58.000 0.009 0.000 0.946 481 F CB 1.652 40.601 39.000 -0.085 0.000 1.336 481 F HN 0.100 nan 8.300 nan 0.000 0.457 482 K N 1.491 122.158 120.400 0.444 0.000 2.498 482 K HA 0.774 5.095 4.320 0.001 0.000 0.254 482 K C -1.294 175.628 176.600 0.537 0.000 0.933 482 K CA -1.049 55.464 56.287 0.376 0.000 0.806 482 K CB 2.546 35.331 32.500 0.475 0.000 1.301 482 K HN 1.013 nan 8.250 nan 0.000 0.432 483 A N 2.561 125.585 122.820 0.340 0.000 2.302 483 A HA 0.773 5.093 4.320 0.001 0.000 0.285 483 A C -0.800 176.977 177.584 0.322 0.000 1.105 483 A CA -0.321 51.911 52.037 0.324 0.000 0.816 483 A CB -0.019 19.168 19.000 0.313 0.000 1.067 483 A HN 0.623 nan 8.150 nan 0.000 0.489 484 F N -0.689 119.320 119.950 0.099 0.000 2.645 484 F HA 0.778 5.306 4.527 0.001 0.000 0.310 484 F C -1.177 174.639 175.800 0.027 0.000 1.102 484 F CA -1.284 56.670 58.000 -0.076 0.000 0.952 484 F CB 1.143 39.556 39.000 -0.980 0.000 1.326 484 F HN 0.385 nan 8.300 nan 0.000 0.456 485 I N 2.430 123.080 120.570 0.133 0.000 2.392 485 I HA 0.409 4.580 4.170 0.001 0.000 0.295 485 I C -0.519 175.580 176.117 -0.031 0.000 0.985 485 I CA -0.813 60.412 61.300 -0.125 0.000 1.221 485 I CB 1.965 39.833 38.000 -0.220 0.000 1.366 485 I HN 0.614 nan 8.210 nan 0.000 0.467 486 K N 4.209 124.566 120.400 -0.071 0.000 2.292 486 K HA 0.411 4.732 4.320 0.001 0.000 0.257 486 K C -0.293 176.293 176.600 -0.023 0.000 0.940 486 K CA -0.497 55.786 56.287 -0.007 0.000 0.811 486 K CB 1.707 34.199 32.500 -0.013 0.000 1.120 486 K HN 0.763 nan 8.250 nan 0.000 0.428 487 S N 1.895 117.585 115.700 -0.016 0.000 2.614 487 S HA 0.095 4.565 4.470 0.001 0.000 0.265 487 S C 1.187 175.787 174.600 -0.000 0.000 1.303 487 S CA -0.641 57.549 58.200 -0.017 0.000 1.000 487 S CB 1.513 64.706 63.200 -0.012 0.000 0.935 487 S HN 0.759 nan 8.310 nan 0.000 0.551 488 K N 1.109 121.509 120.400 0.001 0.000 2.127 488 K HA -0.234 4.087 4.320 0.001 0.000 0.208 488 K C 1.351 177.961 176.600 0.016 0.000 1.047 488 K CA 2.089 58.384 56.287 0.014 0.000 0.927 488 K CB -0.638 31.868 32.500 0.011 0.000 0.716 488 K HN 0.893 nan 8.250 nan 0.000 0.450 489 D N -1.264 119.142 120.400 0.010 0.000 2.378 489 D HA -0.058 4.583 4.640 0.001 0.000 0.227 489 D C 0.961 177.266 176.300 0.008 0.000 1.012 489 D CA 1.074 55.080 54.000 0.010 0.000 0.905 489 D CB 0.033 40.837 40.800 0.007 0.000 0.895 489 D HN 0.459 nan 8.370 nan 0.000 0.532 490 G N 0.812 109.616 108.800 0.007 0.000 2.132 490 G HA2 -0.238 3.723 3.960 0.001 0.000 0.234 490 G HA3 -0.238 3.723 3.960 0.001 0.000 0.234 490 G C 0.333 175.224 174.900 -0.015 0.000 0.989 490 G CA 0.443 45.542 45.100 -0.002 0.000 0.676 490 G HN 0.734 nan 8.290 nan 0.000 0.522 491 T N -2.329 112.220 114.554 -0.009 0.000 2.945 491 T HA 0.689 5.040 4.350 0.001 0.000 0.286 491 T C 0.241 174.936 174.700 -0.009 0.000 1.025 491 T CA -0.520 61.573 62.100 -0.012 0.000 1.039 491 T CB 2.615 71.480 68.868 -0.005 0.000 1.068 491 T HN 0.779 nan 8.240 nan 0.000 0.497 492 V N 3.173 123.073 119.914 -0.023 0.000 2.446 492 V HA 0.161 4.282 4.120 0.001 0.000 0.276 492 V C 1.632 177.719 176.094 -0.012 0.000 1.030 492 V CA -0.060 62.216 62.300 -0.039 0.000 1.033 492 V CB 0.383 32.101 31.823 -0.175 0.000 0.993 492 V HN 1.026 nan 8.190 nan 0.000 0.477 493 K N 3.561 123.963 120.400 0.004 0.000 2.067 493 K HA 0.059 4.380 4.320 0.001 0.000 0.203 493 K C 0.722 177.364 176.600 0.069 0.000 1.048 493 K CA 1.147 57.447 56.287 0.022 0.000 0.954 493 K CB 0.348 32.846 32.500 -0.004 0.000 0.737 493 K HN 0.849 nan 8.250 nan 0.000 0.444 494 S N -2.168 113.589 115.700 0.095 0.000 2.636 494 S HA 0.415 4.886 4.470 0.001 0.000 0.268 494 S C -1.827 172.906 174.600 0.223 0.000 1.159 494 S CA -1.180 57.157 58.200 0.228 0.000 0.815 494 S CB 0.503 63.910 63.200 0.346 0.000 1.130 494 S HN 0.252 nan 8.310 nan 0.000 0.471 495 W N 0.994 122.416 121.300 0.203 0.000 2.781 495 W HA 0.606 5.267 4.660 0.001 0.000 0.345 495 W C 0.135 176.309 176.519 -0.576 0.000 1.085 495 W CA -0.541 56.782 57.345 -0.036 0.000 1.198 495 W CB 1.597 31.009 29.460 -0.080 0.000 1.423 495 W HN 0.949 nan 8.180 nan 0.000 0.532 496 Q N 1.041 120.404 119.800 -0.730 0.000 2.361 496 Q HA 0.015 4.355 4.340 0.001 0.000 0.276 496 Q C 0.859 176.527 176.000 -0.554 0.000 1.022 496 Q CA 0.869 55.923 55.803 -1.247 0.000 0.898 496 Q CB 1.162 29.496 28.738 -0.674 0.000 1.246 496 Q HN 0.668 nan 8.270 nan 0.000 0.410 497 T N 3.779 118.016 114.554 -0.528 0.000 2.595 497 T HA -0.060 4.290 4.350 0.001 0.000 0.264 497 T C 0.720 175.308 174.700 -0.186 0.000 1.058 497 T CA 0.797 62.746 62.100 -0.251 0.000 1.166 497 T CB 0.075 68.846 68.868 -0.163 0.000 0.863 497 T HN 0.482 nan 8.240 nan 0.000 0.415 498 I N 1.676 122.144 120.570 -0.170 0.000 2.428 498 I HA 0.310 4.481 4.170 0.001 0.000 0.296 498 I C 0.353 176.379 176.117 -0.152 0.000 0.985 498 I CA -0.902 60.316 61.300 -0.137 0.000 1.260 498 I CB 0.985 38.924 38.000 -0.101 0.000 1.389 498 I HN 0.309 nan 8.210 nan 0.000 0.484 499 Q N 4.727 124.443 119.800 -0.141 0.000 2.313 499 Q HA 0.085 4.426 4.340 0.001 0.000 0.266 499 Q C -0.705 175.179 176.000 -0.194 0.000 0.989 499 Q CA -0.392 55.329 55.803 -0.137 0.000 0.890 499 Q CB 0.883 29.567 28.738 -0.090 0.000 1.200 499 Q HN 0.421 nan 8.270 nan 0.000 0.396 500 Q N 1.411 120.974 119.800 -0.396 0.000 2.221 500 Q HA 0.453 4.794 4.340 0.001 0.000 0.242 500 Q C -0.676 175.050 176.000 -0.457 0.000 0.940 500 Q CA -0.270 55.186 55.803 -0.578 0.000 0.896 500 Q CB 1.979 29.972 28.738 -1.241 0.000 1.226 500 Q HN 0.808 nan 8.270 nan 0.000 0.463 501 S N -0.702 114.901 115.700 -0.162 0.000 2.607 501 S HA 0.705 5.176 4.470 0.001 0.000 0.273 501 S C -1.697 173.104 174.600 0.335 0.000 1.148 501 S CA -0.844 57.420 58.200 0.107 0.000 0.833 501 S CB 1.760 65.025 63.200 0.108 0.000 1.130 501 S HN 0.589 nan 8.310 nan 0.000 0.470 502 W N 1.975 123.389 121.300 0.190 0.000 2.740 502 W HA 0.455 5.116 4.660 0.001 0.000 0.316 502 W C -1.818 174.763 176.519 0.104 0.000 1.020 502 W CA -1.255 56.209 57.345 0.197 0.000 1.278 502 W CB 0.677 30.264 29.460 0.211 0.000 1.224 502 W HN 0.915 nan 8.180 nan 0.000 0.393 503 N N 6.411 125.321 118.700 0.351 0.000 2.696 503 N HA 0.372 5.113 4.740 0.001 0.000 0.246 503 N C -2.258 173.314 175.510 0.104 0.000 1.057 503 N CA -0.922 52.226 53.050 0.164 0.000 0.867 503 N CB 2.012 40.579 38.487 0.133 0.000 1.141 503 N HN 0.055 nan 8.380 nan 0.000 0.517 504 P HA 0.329 nan 4.420 nan 0.000 0.307 504 P C -0.425 176.710 177.300 -0.275 0.000 1.307 504 P CA -0.536 62.526 63.100 -0.064 0.000 0.814 504 P CB 1.109 32.756 31.700 -0.088 0.000 1.311 505 V N 2.879 122.549 119.914 -0.405 0.000 2.529 505 V HA 0.113 4.234 4.120 0.001 0.000 0.292 505 V C -1.648 174.062 176.094 -0.639 0.000 1.028 505 V CA -0.894 60.903 62.300 -0.839 0.000 1.074 505 V CB -0.036 31.444 31.823 -0.572 0.000 0.958 505 V HN 0.596 nan 8.190 nan 0.000 0.481 506 P HA 0.026 nan 4.420 nan 0.000 0.269 506 P C 0.581 177.717 177.300 -0.273 0.000 1.215 506 P CA -0.348 62.538 63.100 -0.357 0.000 0.780 506 P CB 1.085 32.641 31.700 -0.241 0.000 0.898 507 L N 0.742 121.866 121.223 -0.165 0.000 2.217 507 L HA 0.009 4.350 4.340 0.001 0.000 0.211 507 L C 1.116 177.927 176.870 -0.099 0.000 1.107 507 L CA 1.815 56.581 54.840 -0.124 0.000 0.783 507 L CB -0.686 41.323 42.059 -0.083 0.000 0.919 507 L HN 0.294 nan 8.230 nan 0.000 0.442 508 K N -0.340 120.010 120.400 -0.082 0.000 2.123 508 K HA 0.313 4.633 4.320 0.001 0.000 0.248 508 K C -0.239 176.334 176.600 -0.045 0.000 0.969 508 K CA -0.471 55.787 56.287 -0.048 0.000 0.882 508 K CB 1.186 33.674 32.500 -0.021 0.000 1.080 508 K HN -0.137 nan 8.250 nan 0.000 0.441 509 T N 2.300 116.842 114.554 -0.019 0.000 2.853 509 T HA 0.167 4.517 4.350 0.001 0.000 0.298 509 T C 0.274 175.010 174.700 0.060 0.000 0.978 509 T CA 0.290 62.397 62.100 0.010 0.000 1.152 509 T CB 0.353 69.228 68.868 0.013 0.000 0.914 509 T HN 0.534 nan 8.240 nan 0.000 0.539 510 T N 0.989 115.623 114.554 0.133 0.000 2.544 510 T HA 0.742 5.093 4.350 0.001 0.000 0.244 510 T C -0.504 174.358 174.700 0.269 0.000 0.829 510 T CA -0.931 61.292 62.100 0.206 0.000 1.210 510 T CB 1.261 70.316 68.868 0.312 0.000 1.487 510 T HN 0.641 nan 8.240 nan 0.000 0.488 511 S N 0.452 116.328 115.700 0.294 0.000 2.543 511 S HA 0.458 4.928 4.470 0.001 0.000 0.273 511 S C -1.634 172.962 174.600 -0.007 0.000 1.152 511 S CA -0.872 57.440 58.200 0.186 0.000 0.910 511 S CB 1.389 64.645 63.200 0.093 0.000 1.105 511 S HN 0.843 nan 8.310 nan 0.000 0.465 512 H N 2.048 120.918 119.070 -0.333 0.000 2.488 512 H HA 0.576 5.132 4.556 0.001 0.000 0.322 512 H C -0.980 174.225 175.328 -0.205 0.000 1.078 512 H CA 0.155 55.849 56.048 -0.590 0.000 1.260 512 H CB 1.389 30.559 29.762 -0.987 0.000 1.425 512 H HN 0.773 nan 8.280 nan 0.000 0.471 513 T N 4.145 118.539 114.554 -0.267 0.000 2.824 513 T HA 0.403 4.753 4.350 0.001 0.000 0.282 513 T C -0.638 174.026 174.700 -0.060 0.000 0.993 513 T CA -0.752 61.313 62.100 -0.059 0.000 0.967 513 T CB 1.063 69.896 68.868 -0.058 0.000 0.960 513 T HN 0.681 nan 8.240 nan 0.000 0.441 514 S N 1.631 117.388 115.700 0.095 0.000 2.579 514 S HA 0.773 5.243 4.470 0.001 0.000 0.272 514 S C -0.754 173.920 174.600 0.123 0.000 1.141 514 S CA -0.916 57.338 58.200 0.089 0.000 0.843 514 S CB 1.784 65.074 63.200 0.149 0.000 1.122 514 S HN 0.440 nan 8.310 nan 0.000 0.468 515 S N 1.250 117.011 115.700 0.102 0.000 2.617 515 S HA 0.463 4.933 4.470 0.001 0.000 0.283 515 S C -0.235 174.477 174.600 0.187 0.000 1.189 515 S CA -0.762 57.528 58.200 0.151 0.000 1.036 515 S CB 0.493 63.761 63.200 0.113 0.000 1.014 515 S HN 0.654 nan 8.310 nan 0.000 0.522 516 W N 0.000 121.337 121.300 0.062 0.000 2.388 516 W HA 0.000 4.660 4.660 0.001 0.000 0.303 516 W CA 0.000 57.380 57.345 0.058 0.000 1.226 516 W CB 0.000 29.489 29.460 0.049 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535