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 1pkl_1_E DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHXXXXXAN QTRILLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.647 174.600 0.078 0.000 1.055 1 S CA 0.000 58.236 58.200 0.059 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 Q N 0.571 120.400 119.800 0.049 0.000 2.124 2 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 2 Q C 1.979 178.028 176.000 0.081 0.000 0.977 2 Q CA 2.212 58.055 55.803 0.067 0.000 0.850 2 Q CB -0.685 28.060 28.738 0.012 0.000 0.901 2 Q HN 0.632 nan 8.270 nan 0.000 0.429 3 L N -0.577 120.671 121.223 0.042 0.000 2.046 3 L HA -0.107 4.233 4.340 0.000 0.000 0.208 3 L C 2.085 178.983 176.870 0.046 0.000 1.077 3 L CA 1.565 56.422 54.840 0.028 0.000 0.747 3 L CB -0.516 41.549 42.059 0.010 0.000 0.896 3 L HN 0.319 nan 8.230 nan 0.000 0.432 4 A N -1.007 121.851 122.820 0.063 0.000 1.902 4 A HA -0.320 4.000 4.320 0.000 0.000 0.217 4 A C 2.076 179.713 177.584 0.088 0.000 1.181 4 A CA 1.863 53.938 52.037 0.063 0.000 0.623 4 A CB -1.009 18.029 19.000 0.064 0.000 0.818 4 A HN 0.708 nan 8.150 nan 0.000 0.443 5 H N 0.606 119.691 119.070 0.026 0.000 2.353 5 H HA -0.094 4.462 4.556 0.000 0.000 0.300 5 H C 1.874 177.220 175.328 0.030 0.000 1.090 5 H CA 1.975 58.046 56.048 0.038 0.000 1.327 5 H CB -0.090 29.709 29.762 0.062 0.000 1.383 5 H HN 0.413 nan 8.280 nan 0.000 0.508 6 N N 0.249 118.968 118.700 0.032 0.000 2.205 6 N HA -0.123 4.617 4.740 0.000 0.000 0.186 6 N C 1.949 177.426 175.510 -0.056 0.000 1.015 6 N CA 1.127 54.158 53.050 -0.031 0.000 0.862 6 N CB -0.251 38.232 38.487 -0.006 0.000 0.986 6 N HN 0.431 nan 8.380 nan 0.000 0.429 7 L N 0.364 121.565 121.223 -0.036 0.000 2.141 7 L HA -0.097 4.243 4.340 0.000 0.000 0.209 7 L C 2.209 179.053 176.870 -0.043 0.000 1.094 7 L CA 1.459 56.283 54.840 -0.027 0.000 0.763 7 L CB -0.893 41.160 42.059 -0.009 0.000 0.908 7 L HN 0.292 nan 8.230 nan 0.000 0.437 8 T N -2.709 111.793 114.554 -0.088 0.000 3.081 8 T HA 0.152 4.502 4.350 0.000 0.000 0.255 8 T C 0.825 175.463 174.700 -0.102 0.000 1.113 8 T CA -0.119 61.926 62.100 -0.091 0.000 1.082 8 T CB -0.244 68.561 68.868 -0.104 0.000 0.939 8 T HN 0.041 nan 8.240 nan 0.000 0.506 9 L N 1.581 122.725 121.223 -0.132 0.000 2.464 9 L HA 0.513 4.853 4.340 0.000 0.000 0.264 9 L C 0.400 177.266 176.870 -0.007 0.000 1.199 9 L CA -0.507 54.281 54.840 -0.087 0.000 0.818 9 L CB 1.055 43.061 42.059 -0.088 0.000 1.102 9 L HN 0.174 nan 8.230 nan 0.000 0.473 10 S N 0.488 116.201 115.700 0.022 0.000 2.649 10 S HA 0.332 4.802 4.470 0.000 0.000 0.274 10 S C 0.420 175.044 174.600 0.040 0.000 1.176 10 S CA -0.783 57.465 58.200 0.080 0.000 0.988 10 S CB 1.098 64.376 63.200 0.130 0.000 1.071 10 S HN 0.537 nan 8.310 nan 0.000 0.478 11 I N 1.500 122.035 120.570 -0.058 0.000 3.001 11 I HA 0.164 4.334 4.170 0.000 0.000 0.268 11 I C 0.841 176.781 176.117 -0.295 0.000 1.267 11 I CA 1.114 62.280 61.300 -0.223 0.000 1.472 11 I CB -0.368 37.404 38.000 -0.380 0.000 1.089 11 I HN 0.502 nan 8.210 nan 0.000 0.468 12 F N 1.036 120.995 119.950 0.016 0.000 2.743 12 F HA 0.200 4.727 4.527 0.000 0.000 0.297 12 F C 1.129 176.937 175.800 0.013 0.000 1.131 12 F CA -0.173 57.835 58.000 0.013 0.000 1.426 12 F CB -0.485 38.520 39.000 0.009 0.000 1.116 12 F HN 0.012 nan 8.300 nan 0.000 0.583 13 D N 1.847 122.338 120.400 0.152 0.000 2.360 13 D HA 0.109 4.749 4.640 0.000 0.000 0.242 13 D C -1.916 174.426 176.300 0.070 0.000 1.184 13 D CA -1.001 53.059 54.000 0.100 0.000 0.930 13 D CB 0.181 41.026 40.800 0.075 0.000 1.161 13 D HN -0.016 nan 8.370 nan 0.000 0.447 14 P HA 0.123 nan 4.420 nan 0.000 0.284 14 P C -0.654 176.676 177.300 0.049 0.000 1.253 14 P CA -0.518 62.611 63.100 0.049 0.000 0.800 14 P CB 0.967 32.694 31.700 0.045 0.000 0.961 15 V N -0.185 119.755 119.914 0.043 0.000 2.407 15 V HA 0.640 4.760 4.120 0.000 0.000 0.278 15 V C 0.464 176.595 176.094 0.063 0.000 1.037 15 V CA -1.265 61.066 62.300 0.051 0.000 0.900 15 V CB 0.438 32.284 31.823 0.039 0.000 0.983 15 V HN 0.696 nan 8.190 nan 0.000 0.459 16 A N 3.824 126.692 122.820 0.081 0.000 2.515 16 A HA 0.233 4.553 4.320 0.000 0.000 0.263 16 A C 0.556 178.217 177.584 0.129 0.000 1.096 16 A CA -0.028 52.072 52.037 0.104 0.000 0.769 16 A CB -0.878 18.189 19.000 0.111 0.000 1.040 16 A HN 0.931 nan 8.150 nan 0.000 0.505 17 N N 1.980 120.754 118.700 0.123 0.000 2.892 17 N HA 0.252 4.992 4.740 0.000 0.000 0.300 17 N C -1.199 174.431 175.510 0.200 0.000 1.211 17 N CA 0.768 53.888 53.050 0.116 0.000 1.158 17 N CB -0.545 37.987 38.487 0.075 0.000 1.455 17 N HN 0.613 nan 8.380 nan 0.000 0.524 18 Y N 0.275 120.610 120.300 0.059 0.000 2.362 18 Y HA 0.343 4.893 4.550 0.000 0.000 0.326 18 Y C -0.942 174.972 175.900 0.023 0.000 1.083 18 Y CA -1.177 56.960 58.100 0.062 0.000 1.073 18 Y CB 1.042 39.523 38.460 0.035 0.000 1.211 18 Y HN 0.130 nan 8.280 nan 0.000 0.433 19 R N 4.657 124.718 120.500 -0.732 0.000 2.343 19 R HA 0.731 5.071 4.340 0.000 0.000 0.320 19 R C -0.276 175.624 176.300 -0.666 0.000 0.956 19 R CA 0.353 56.159 56.100 -0.489 0.000 0.836 19 R CB 1.445 31.588 30.300 -0.262 0.000 1.151 19 R HN 0.881 nan 8.270 nan 0.000 0.450 20 A N 4.225 126.821 122.820 -0.373 0.000 1.903 20 A HA 0.214 4.534 4.320 0.000 0.000 0.213 20 A C 0.926 178.439 177.584 -0.119 0.000 1.185 20 A CA 0.858 52.793 52.037 -0.171 0.000 0.628 20 A CB -0.242 18.768 19.000 0.017 0.000 0.830 20 A HN 0.774 nan 8.150 nan 0.000 0.446 21 A N 0.537 123.287 122.820 -0.116 0.000 2.483 21 A HA 0.484 4.804 4.320 0.000 0.000 0.238 21 A C 0.246 177.785 177.584 -0.075 0.000 1.070 21 A CA -0.131 51.854 52.037 -0.087 0.000 0.770 21 A CB 0.133 19.079 19.000 -0.091 0.000 1.008 21 A HN 0.388 nan 8.150 nan 0.000 0.497 22 R N 0.638 121.110 120.500 -0.047 0.000 2.664 22 R HA 0.589 4.929 4.340 0.000 0.000 0.286 22 R C -1.018 175.273 176.300 -0.015 0.000 0.967 22 R CA -0.524 55.560 56.100 -0.027 0.000 0.933 22 R CB 1.230 31.525 30.300 -0.008 0.000 1.146 22 R HN 0.678 nan 8.270 nan 0.000 0.468 23 I N 3.541 124.109 120.570 -0.004 0.000 2.378 23 I HA 0.403 4.573 4.170 0.000 0.000 0.291 23 I C 0.137 176.271 176.117 0.030 0.000 0.992 23 I CA -0.571 60.734 61.300 0.008 0.000 1.154 23 I CB 1.389 39.393 38.000 0.006 0.000 1.315 23 I HN 0.288 nan 8.210 nan 0.000 0.448 24 I N 5.602 126.199 120.570 0.044 0.000 2.354 24 I HA 0.361 4.531 4.170 0.000 0.000 0.292 24 I C -0.650 175.511 176.117 0.073 0.000 0.989 24 I CA -0.391 60.957 61.300 0.080 0.000 1.188 24 I CB 1.435 39.514 38.000 0.130 0.000 1.342 24 I HN 0.536 nan 8.210 nan 0.000 0.457 25 C N 3.769 123.110 119.300 0.069 0.000 2.379 25 C HA 0.448 4.908 4.460 0.000 0.000 0.323 25 C C 0.535 175.569 174.990 0.073 0.000 1.262 25 C CA -0.623 58.432 59.018 0.061 0.000 1.581 25 C CB 1.279 29.046 27.740 0.045 0.000 2.221 25 C HN 0.670 nan 8.230 nan 0.000 0.497 26 T N 4.811 119.412 114.554 0.079 0.000 2.794 26 T HA 0.321 4.671 4.350 0.000 0.000 0.296 26 T C 0.322 175.073 174.700 0.086 0.000 0.949 26 T CA -0.119 62.037 62.100 0.093 0.000 1.101 26 T CB 0.101 69.030 68.868 0.102 0.000 0.905 26 T HN 0.351 nan 8.240 nan 0.000 0.516 27 I N 3.007 123.636 120.570 0.099 0.000 2.472 27 I HA 0.634 4.804 4.170 0.000 0.000 0.290 27 I C 1.008 177.212 176.117 0.145 0.000 1.016 27 I CA -0.026 61.332 61.300 0.096 0.000 1.348 27 I CB 0.727 38.773 38.000 0.077 0.000 1.417 27 I HN 0.834 nan 8.210 nan 0.000 0.521 28 G N 5.639 114.516 108.800 0.129 0.000 2.650 28 G HA2 0.422 4.382 3.960 0.000 0.000 0.310 28 G HA3 0.422 4.382 3.960 0.000 0.000 0.310 28 G C -2.658 172.335 174.900 0.155 0.000 1.270 28 G CA -0.337 44.873 45.100 0.183 0.000 0.810 28 G HN 0.267 nan 8.290 nan 0.000 0.493 29 P HA -0.110 nan 4.420 nan 0.000 0.216 29 P C 2.021 179.350 177.300 0.048 0.000 1.157 29 P CA 2.661 65.820 63.100 0.098 0.000 0.880 29 P CB 0.065 31.797 31.700 0.053 0.000 0.791 30 S N -2.620 113.093 115.700 0.023 0.000 2.607 30 S HA 0.012 4.482 4.470 0.000 0.000 0.224 30 S C 1.047 175.649 174.600 0.003 0.000 0.969 30 S CA 1.127 59.325 58.200 -0.002 0.000 0.927 30 S CB -1.240 61.940 63.200 -0.035 0.000 0.772 30 S HN 0.276 nan 8.310 nan 0.000 0.533 31 T N -3.011 111.555 114.554 0.020 0.000 3.328 31 T HA 0.303 4.653 4.350 0.000 0.000 0.305 31 T C 0.999 175.706 174.700 0.010 0.000 0.939 31 T CA -0.385 61.724 62.100 0.015 0.000 0.950 31 T CB -0.086 68.794 68.868 0.021 0.000 1.182 31 T HN 0.254 nan 8.240 nan 0.000 0.545 32 Q N 2.165 121.969 119.800 0.007 0.000 2.245 32 Q HA 0.075 4.415 4.340 0.000 0.000 0.201 32 Q C 1.028 177.004 176.000 -0.040 0.000 0.955 32 Q CA 0.641 56.424 55.803 -0.033 0.000 0.870 32 Q CB 0.093 28.783 28.738 -0.080 0.000 0.945 32 Q HN 0.713 nan 8.270 nan 0.000 0.461 33 S N -0.523 115.164 115.700 -0.022 0.000 2.573 33 S HA -0.021 4.449 4.470 0.000 0.000 0.277 33 S C 1.119 175.708 174.600 -0.017 0.000 1.346 33 S CA -0.002 58.185 58.200 -0.020 0.000 1.034 33 S CB 1.462 64.656 63.200 -0.010 0.000 0.879 33 S HN 0.234 nan 8.310 nan 0.000 0.528 34 V N 1.322 121.226 119.914 -0.017 0.000 2.626 34 V HA -0.120 4.000 4.120 0.000 0.000 0.252 34 V C 2.142 178.233 176.094 -0.007 0.000 1.067 34 V CA 2.291 64.583 62.300 -0.013 0.000 1.081 34 V CB -1.029 30.786 31.823 -0.013 0.000 0.686 34 V HN 1.056 nan 8.190 nan 0.000 0.468 35 E N 0.130 120.327 120.200 -0.005 0.000 2.072 35 E HA -0.113 4.237 4.350 0.000 0.000 0.190 35 E C 2.193 178.794 176.600 0.001 0.000 0.982 35 E CA 1.211 57.610 56.400 -0.001 0.000 0.803 35 E CB -0.297 29.402 29.700 -0.001 0.000 0.755 35 E HN 0.732 nan 8.360 nan 0.000 0.453 36 A N 0.879 123.699 122.820 -0.000 0.000 1.969 36 A HA -0.098 4.222 4.320 0.000 0.000 0.218 36 A C 2.138 179.725 177.584 0.005 0.000 1.169 36 A CA 0.782 52.820 52.037 0.002 0.000 0.635 36 A CB -0.463 18.538 19.000 0.001 0.000 0.810 36 A HN 0.273 nan 8.150 nan 0.000 0.445 37 L N -0.583 120.641 121.223 0.001 0.000 2.093 37 L HA -0.163 4.177 4.340 0.000 0.000 0.208 37 L C 2.519 179.392 176.870 0.005 0.000 1.085 37 L CA 1.329 56.170 54.840 0.003 0.000 0.755 37 L CB -0.380 41.676 42.059 -0.004 0.000 0.904 37 L HN 0.334 nan 8.230 nan 0.000 0.435 38 K N 0.066 120.468 120.400 0.004 0.000 2.057 38 K HA -0.114 4.206 4.320 0.000 0.000 0.207 38 K C 2.120 178.726 176.600 0.010 0.000 1.049 38 K CA 1.415 57.705 56.287 0.006 0.000 0.931 38 K CB -0.521 31.982 32.500 0.005 0.000 0.714 38 K HN 0.394 nan 8.250 nan 0.000 0.440 39 G N 1.568 110.374 108.800 0.010 0.000 2.422 39 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 39 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 39 G C 1.454 176.365 174.900 0.017 0.000 1.146 39 G CA 0.400 45.508 45.100 0.014 0.000 0.769 39 G HN 0.056 nan 8.290 nan 0.000 0.547 40 L N 0.598 121.830 121.223 0.017 0.000 2.072 40 L HA 0.178 4.518 4.340 0.000 0.000 0.205 40 L C 2.811 179.692 176.870 0.018 0.000 1.079 40 L CA 0.950 55.802 54.840 0.020 0.000 0.752 40 L CB -0.492 41.579 42.059 0.019 0.000 0.906 40 L HN 0.223 nan 8.230 nan 0.000 0.436 41 I N -1.185 119.394 120.570 0.015 0.000 2.179 41 I HA -0.338 3.832 4.170 0.000 0.000 0.242 41 I C 2.383 178.509 176.117 0.016 0.000 1.088 41 I CA 1.145 62.454 61.300 0.015 0.000 1.357 41 I CB -0.328 37.680 38.000 0.013 0.000 1.051 41 I HN 0.371 nan 8.210 nan 0.000 0.409 42 Q N 0.182 119.991 119.800 0.015 0.000 2.167 42 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 42 Q C 2.350 178.357 176.000 0.012 0.000 0.970 42 Q CA 1.598 57.409 55.803 0.013 0.000 0.855 42 Q CB -0.108 28.638 28.738 0.012 0.000 0.911 42 Q HN 0.437 nan 8.270 nan 0.000 0.438 43 S N -0.955 114.753 115.700 0.014 0.000 2.428 43 S HA 0.025 4.495 4.470 0.000 0.000 0.230 43 S C 1.315 175.922 174.600 0.011 0.000 1.014 43 S CA 0.996 59.205 58.200 0.015 0.000 0.957 43 S CB 0.430 63.644 63.200 0.024 0.000 0.784 43 S HN 0.650 nan 8.310 nan 0.000 0.499 44 G N 0.389 109.196 108.800 0.011 0.000 2.870 44 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 44 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 44 G C -0.001 174.904 174.900 0.010 0.000 0.973 44 G CA -0.393 44.710 45.100 0.006 0.000 0.807 44 G HN 0.337 nan 8.290 nan 0.000 0.573 45 M N 1.757 121.367 119.600 0.016 0.000 2.238 45 M HA 0.499 4.979 4.480 0.000 0.000 0.350 45 M C 0.865 177.176 176.300 0.018 0.000 1.321 45 M CA 0.635 55.947 55.300 0.019 0.000 1.097 45 M CB 1.060 33.673 32.600 0.022 0.000 1.713 45 M HN -0.020 nan 8.290 nan 0.000 0.455 46 S N 3.207 118.920 115.700 0.021 0.000 2.539 46 S HA 0.234 4.704 4.470 0.000 0.000 0.226 46 S C -0.150 174.464 174.600 0.022 0.000 1.054 46 S CA -0.272 57.941 58.200 0.021 0.000 0.910 46 S CB 0.688 63.900 63.200 0.020 0.000 0.818 46 S HN 0.647 nan 8.310 nan 0.000 0.490 47 V N 1.522 121.456 119.914 0.033 0.000 2.656 47 V HA 0.796 4.916 4.120 0.000 0.000 0.307 47 V C -0.754 175.358 176.094 0.030 0.000 1.051 47 V CA -1.098 61.222 62.300 0.034 0.000 0.893 47 V CB 1.567 33.438 31.823 0.079 0.000 0.999 47 V HN 0.244 nan 8.190 nan 0.000 0.426 48 A N 4.322 127.143 122.820 0.002 0.000 2.258 48 A HA 0.711 5.031 4.320 0.000 0.000 0.316 48 A C -0.081 177.489 177.584 -0.023 0.000 1.279 48 A CA -0.558 51.482 52.037 0.004 0.000 0.876 48 A CB 0.451 19.450 19.000 -0.002 0.000 1.170 48 A HN 0.824 nan 8.150 nan 0.000 0.520 49 R N 3.561 124.068 120.500 0.013 0.000 2.265 49 R HA 0.572 4.912 4.340 0.000 0.000 0.319 49 R C -0.972 175.353 176.300 0.042 0.000 1.006 49 R CA -0.346 55.743 56.100 -0.018 0.000 0.880 49 R CB 0.606 30.965 30.300 0.099 0.000 1.077 49 R HN 0.771 nan 8.270 nan 0.000 0.454 50 M N 4.045 123.659 119.600 0.023 0.000 2.061 50 M HA 0.172 4.652 4.480 0.000 0.000 0.346 50 M C -0.230 176.173 176.300 0.172 0.000 1.112 50 M CA -0.727 54.656 55.300 0.138 0.000 1.021 50 M CB 1.342 34.058 32.600 0.193 0.000 1.530 50 M HN 0.408 nan 8.290 nan 0.000 0.437 51 N N 2.629 121.454 118.700 0.207 0.000 2.415 51 N HA 0.111 4.851 4.740 0.000 0.000 0.250 51 N C -0.321 175.324 175.510 0.225 0.000 1.127 51 N CA 0.021 53.199 53.050 0.214 0.000 0.945 51 N CB 0.236 38.848 38.487 0.208 0.000 1.196 51 N HN 0.461 nan 8.380 nan 0.000 0.499 52 F N 1.023 120.932 119.950 -0.068 0.000 2.816 52 F HA 0.001 4.528 4.527 0.000 0.000 0.302 52 F C 2.198 178.013 175.800 0.023 0.000 1.178 52 F CA 0.190 58.160 58.000 -0.051 0.000 1.421 52 F CB -0.345 38.589 39.000 -0.110 0.000 1.114 52 F HN 0.528 nan 8.300 nan 0.000 0.573 53 S N -1.580 114.175 115.700 0.092 0.000 2.562 53 S HA 0.024 4.494 4.470 0.000 0.000 0.221 53 S C 0.335 174.616 174.600 -0.530 0.000 0.975 53 S CA 0.364 58.476 58.200 -0.147 0.000 0.918 53 S CB -0.355 62.763 63.200 -0.136 0.000 0.772 53 S HN 0.268 nan 8.310 nan 0.000 0.531 54 H N -0.163 118.966 119.070 0.098 0.000 3.046 54 H HA 0.563 5.119 4.556 0.000 0.000 0.363 54 H C 0.325 175.636 175.328 -0.028 0.000 1.203 54 H CA -0.006 56.051 56.048 0.016 0.000 1.169 54 H CB 1.318 31.072 29.762 -0.013 0.000 1.851 54 H HN 0.477 nan 8.280 nan 0.000 0.546 55 G N 1.162 109.923 108.800 -0.065 0.000 2.675 55 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 55 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 55 G C -0.128 174.634 174.900 -0.230 0.000 1.215 55 G CA -0.255 44.632 45.100 -0.356 0.000 0.777 55 G HN 0.854 nan 8.290 nan 0.000 0.638 56 S N -0.085 115.484 115.700 -0.217 0.000 2.713 56 S HA 0.550 5.020 4.470 0.000 0.000 0.277 56 S C 1.152 175.713 174.600 -0.064 0.000 1.168 56 S CA 0.229 58.369 58.200 -0.101 0.000 0.994 56 S CB 1.185 64.337 63.200 -0.081 0.000 1.054 56 S HN 0.761 nan 8.310 nan 0.000 0.555 57 H N -0.298 118.619 119.070 -0.255 0.000 2.423 57 H HA -0.048 4.508 4.556 0.000 0.000 0.297 57 H C 2.054 177.273 175.328 -0.182 0.000 1.075 57 H CA 1.471 57.263 56.048 -0.426 0.000 1.342 57 H CB 0.160 29.487 29.762 -0.725 0.000 1.395 57 H HN 0.809 nan 8.280 nan 0.000 0.530 58 E N 0.579 120.797 120.200 0.030 0.000 2.106 58 E HA -0.192 4.158 4.350 0.000 0.000 0.192 58 E C 1.859 178.470 176.600 0.019 0.000 0.984 58 E CA 0.550 56.979 56.400 0.049 0.000 0.806 58 E CB -0.014 29.705 29.700 0.031 0.000 0.750 58 E HN 0.429 nan 8.360 nan 0.000 0.458 59 Y N 0.741 120.943 120.300 -0.164 0.000 2.145 59 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 59 Y C 2.139 177.898 175.900 -0.235 0.000 1.145 59 Y CA 2.097 60.048 58.100 -0.249 0.000 1.148 59 Y CB -0.160 38.047 38.460 -0.421 0.000 0.981 59 Y HN 0.202 nan 8.280 nan 0.000 0.507 60 H N -0.963 118.092 119.070 -0.026 0.000 2.462 60 H HA -0.082 4.474 4.556 0.000 0.000 0.292 60 H C 2.018 177.409 175.328 0.106 0.000 1.049 60 H CA 1.406 57.449 56.048 -0.008 0.000 1.334 60 H CB -0.211 29.537 29.762 -0.024 0.000 1.404 60 H HN 0.380 nan 8.280 nan 0.000 0.544 61 Q N 0.766 120.720 119.800 0.256 0.000 2.119 61 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 61 Q C 2.016 178.056 176.000 0.067 0.000 0.972 61 Q CA 1.781 57.731 55.803 0.244 0.000 0.847 61 Q CB -0.197 28.701 28.738 0.267 0.000 0.903 61 Q HN 0.274 nan 8.270 nan 0.000 0.433 62 T N -0.418 114.117 114.554 -0.032 0.000 2.746 62 T HA -0.115 4.235 4.350 0.000 0.000 0.267 62 T C 1.668 176.304 174.700 -0.105 0.000 1.039 62 T CA 1.696 63.739 62.100 -0.095 0.000 1.142 62 T CB -0.504 68.254 68.868 -0.184 0.000 0.866 62 T HN 0.378 nan 8.240 nan 0.000 0.444 63 T N 2.133 116.606 114.554 -0.135 0.000 2.746 63 T HA 0.051 4.401 4.350 0.000 0.000 0.267 63 T C 1.982 176.670 174.700 -0.020 0.000 1.039 63 T CA 0.824 62.874 62.100 -0.083 0.000 1.142 63 T CB -0.381 68.465 68.868 -0.036 0.000 0.866 63 T HN 0.314 nan 8.240 nan 0.000 0.444 64 I N 1.678 122.257 120.570 0.016 0.000 2.163 64 I HA -0.225 3.945 4.170 0.000 0.000 0.243 64 I C 2.363 178.468 176.117 -0.019 0.000 1.085 64 I CA 1.106 62.407 61.300 0.002 0.000 1.347 64 I CB -0.391 37.613 38.000 0.007 0.000 1.044 64 I HN 0.202 nan 8.210 nan 0.000 0.408 65 N N 1.018 119.708 118.700 -0.016 0.000 2.188 65 N HA -0.141 4.599 4.740 0.000 0.000 0.184 65 N C 1.539 177.035 175.510 -0.025 0.000 1.018 65 N CA 1.191 54.229 53.050 -0.020 0.000 0.858 65 N CB -0.641 37.839 38.487 -0.013 0.000 0.989 65 N HN 0.345 nan 8.380 nan 0.000 0.426 66 N N 0.423 119.104 118.700 -0.031 0.000 2.270 66 N HA -0.036 4.704 4.740 0.000 0.000 0.181 66 N C 1.815 177.310 175.510 -0.024 0.000 1.016 66 N CA 0.328 53.360 53.050 -0.030 0.000 0.870 66 N CB -0.379 38.084 38.487 -0.042 0.000 0.979 66 N HN 0.026 nan 8.380 nan 0.000 0.431 67 V N 1.473 121.372 119.914 -0.024 0.000 2.307 67 V HA -0.162 3.958 4.120 0.000 0.000 0.245 67 V C 2.243 178.322 176.094 -0.024 0.000 1.045 67 V CA 1.462 63.750 62.300 -0.021 0.000 1.024 67 V CB -0.309 31.501 31.823 -0.021 0.000 0.651 67 V HN 0.258 nan 8.190 nan 0.000 0.449 68 R N -0.279 120.203 120.500 -0.029 0.000 2.091 68 R HA -0.235 4.105 4.340 0.000 0.000 0.238 68 R C 2.379 178.663 176.300 -0.026 0.000 1.136 68 R CA 1.771 57.851 56.100 -0.033 0.000 0.959 68 R CB -0.382 29.895 30.300 -0.039 0.000 0.856 68 R HN 0.433 nan 8.270 nan 0.000 0.437 69 Q N 0.839 120.626 119.800 -0.022 0.000 2.046 69 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 69 Q C 1.973 177.966 176.000 -0.012 0.000 0.975 69 Q CA 2.049 57.842 55.803 -0.016 0.000 0.836 69 Q CB -0.292 28.437 28.738 -0.015 0.000 0.896 69 Q HN 0.323 nan 8.270 nan 0.000 0.428 70 A N 0.277 123.090 122.820 -0.012 0.000 1.902 70 A HA -0.035 4.285 4.320 0.000 0.000 0.217 70 A C 2.280 179.861 177.584 -0.004 0.000 1.181 70 A CA 1.965 53.998 52.037 -0.007 0.000 0.623 70 A CB -1.162 17.834 19.000 -0.006 0.000 0.818 70 A HN 0.511 nan 8.150 nan 0.000 0.443 71 A N -0.168 122.647 122.820 -0.008 0.000 1.898 71 A HA 0.198 4.518 4.320 0.000 0.000 0.216 71 A C 2.519 180.100 177.584 -0.005 0.000 1.181 71 A CA 2.010 54.043 52.037 -0.006 0.000 0.620 71 A CB -1.054 17.937 19.000 -0.015 0.000 0.819 71 A HN 1.053 nan 8.150 nan 0.000 0.442 72 A N -0.009 122.805 122.820 -0.010 0.000 1.908 72 A HA -0.208 4.112 4.320 0.000 0.000 0.218 72 A C 1.909 179.494 177.584 0.001 0.000 1.181 72 A CA 1.712 53.744 52.037 -0.008 0.000 0.627 72 A CB -0.594 18.399 19.000 -0.012 0.000 0.818 72 A HN 0.643 nan 8.150 nan 0.000 0.445 73 E N -0.455 119.745 120.200 0.000 0.000 2.153 73 E HA -0.091 4.259 4.350 0.000 0.000 0.194 73 E C 1.531 178.136 176.600 0.008 0.000 0.988 73 E CA 0.945 57.347 56.400 0.003 0.000 0.811 73 E CB -0.196 29.505 29.700 0.001 0.000 0.746 73 E HN 0.622 nan 8.360 nan 0.000 0.466 74 L N -0.506 120.723 121.223 0.010 0.000 2.592 74 L HA 0.172 4.512 4.340 0.000 0.000 0.227 74 L C 1.179 178.064 176.870 0.024 0.000 1.127 74 L CA 0.212 55.062 54.840 0.016 0.000 0.884 74 L CB 0.203 42.272 42.059 0.015 0.000 1.065 74 L HN 0.229 nan 8.230 nan 0.000 0.457 75 G N 1.247 110.060 108.800 0.022 0.000 2.176 75 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 75 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 75 G C 0.144 175.069 174.900 0.042 0.000 1.024 75 G CA 0.401 45.521 45.100 0.032 0.000 0.755 75 G HN 0.275 nan 8.290 nan 0.000 0.507 76 V N -4.151 115.780 119.914 0.030 0.000 3.204 76 V HA 0.874 4.994 4.120 0.000 0.000 0.316 76 V C -0.155 175.942 176.094 0.006 0.000 1.160 76 V CA -1.801 60.518 62.300 0.032 0.000 1.044 76 V CB 2.086 33.932 31.823 0.038 0.000 1.136 76 V HN 0.121 nan 8.190 nan 0.000 0.455 77 N N 1.576 120.278 118.700 0.002 0.000 2.443 77 N HA 0.583 5.323 4.740 0.000 0.000 0.269 77 N C -1.400 174.101 175.510 -0.015 0.000 0.985 77 N CA -0.263 52.772 53.050 -0.025 0.000 0.921 77 N CB 1.767 40.230 38.487 -0.040 0.000 1.195 77 N HN 0.568 nan 8.380 nan 0.000 0.492 78 I N 1.370 121.927 120.570 -0.023 0.000 2.433 78 I HA 0.395 4.566 4.170 0.000 0.000 0.292 78 I C 0.633 176.732 176.117 -0.030 0.000 1.001 78 I CA -1.081 60.209 61.300 -0.017 0.000 1.119 78 I CB 1.191 39.185 38.000 -0.011 0.000 1.289 78 I HN 0.357 nan 8.210 nan 0.000 0.438 79 A N 7.468 130.274 122.820 -0.024 0.000 2.407 79 A HA 0.658 4.978 4.320 0.000 0.000 0.248 79 A C -0.147 177.403 177.584 -0.058 0.000 1.082 79 A CA -0.166 51.848 52.037 -0.038 0.000 0.785 79 A CB 0.350 19.339 19.000 -0.019 0.000 1.020 79 A HN 0.651 nan 8.150 nan 0.000 0.489 80 I N 1.312 121.828 120.570 -0.090 0.000 2.418 80 I HA 0.512 4.682 4.170 0.000 0.000 0.287 80 I C 0.305 176.301 176.117 -0.201 0.000 1.008 80 I CA -0.214 61.015 61.300 -0.118 0.000 1.104 80 I CB 1.814 39.753 38.000 -0.101 0.000 1.264 80 I HN 0.698 nan 8.210 nan 0.000 0.438 81 A N 7.284 129.926 122.820 -0.296 0.000 2.342 81 A HA 0.722 5.042 4.320 0.000 0.000 0.323 81 A C -1.065 176.214 177.584 -0.508 0.000 1.125 81 A CA -0.531 51.164 52.037 -0.571 0.000 0.785 81 A CB 1.447 19.765 19.000 -1.138 0.000 1.221 81 A HN 0.766 nan 8.150 nan 0.000 0.463 82 L N 2.634 123.547 121.223 -0.517 0.000 2.277 82 L HA 0.370 4.710 4.340 0.000 0.000 0.284 82 L C -0.910 175.722 176.870 -0.397 0.000 1.028 82 L CA -0.550 54.001 54.840 -0.482 0.000 0.835 82 L CB 0.812 42.504 42.059 -0.612 0.000 1.215 82 L HN 0.699 nan 8.230 nan 0.000 0.425 83 D N 3.796 124.070 120.400 -0.210 0.000 2.347 83 D HA 0.107 4.747 4.640 0.000 0.000 0.235 83 D C -0.168 176.145 176.300 0.021 0.000 1.149 83 D CA -0.040 53.956 54.000 -0.006 0.000 0.850 83 D CB 1.326 42.210 40.800 0.141 0.000 1.061 83 D HN 0.432 nan 8.370 nan 0.000 0.487 84 T N 2.964 117.519 114.554 0.001 0.000 2.932 84 T HA -0.034 4.316 4.350 0.000 0.000 0.312 84 T C 1.446 176.202 174.700 0.093 0.000 1.071 84 T CA 0.077 62.193 62.100 0.026 0.000 1.128 84 T CB 1.153 70.028 68.868 0.012 0.000 0.984 84 T HN 0.418 nan 8.240 nan 0.000 0.549 85 K N 1.912 122.385 120.400 0.122 0.000 2.116 85 K HA 0.153 4.473 4.320 0.000 0.000 0.203 85 K C 0.990 177.704 176.600 0.190 0.000 1.052 85 K CA 0.945 57.310 56.287 0.131 0.000 0.952 85 K CB -0.441 32.118 32.500 0.099 0.000 0.729 85 K HN 0.936 nan 8.250 nan 0.000 0.446 86 G N 1.347 110.249 108.800 0.171 0.000 2.814 86 G HA2 -0.187 3.773 3.960 0.000 0.000 0.677 86 G HA3 -0.187 3.773 3.960 0.000 0.000 0.677 86 G C -2.580 172.403 174.900 0.138 0.000 1.429 86 G CA -0.446 44.789 45.100 0.225 0.000 0.868 86 G HN 0.222 nan 8.290 nan 0.000 0.553 87 P HA 0.125 nan 4.420 nan 0.000 0.263 87 P C -0.267 176.967 177.300 -0.110 0.000 1.175 87 P CA 0.764 63.843 63.100 -0.034 0.000 0.761 87 P CB 0.851 32.503 31.700 -0.079 0.000 0.794 88 E N 2.166 122.318 120.200 -0.080 0.000 2.299 88 E HA 0.562 4.912 4.350 0.000 0.000 0.265 88 E C -0.499 176.043 176.600 -0.096 0.000 0.911 88 E CA -0.985 55.362 56.400 -0.088 0.000 0.789 88 E CB 2.056 31.742 29.700 -0.024 0.000 1.246 88 E HN 0.412 nan 8.360 nan 0.000 0.427 89 I N 3.273 123.782 120.570 -0.101 0.000 2.468 89 I HA 0.346 4.516 4.170 0.000 0.000 0.285 89 I C -0.385 175.712 176.117 -0.033 0.000 1.039 89 I CA -0.556 60.695 61.300 -0.082 0.000 1.074 89 I CB 1.285 39.204 38.000 -0.134 0.000 1.228 89 I HN 0.292 nan 8.210 nan 0.000 0.436 90 R N 2.652 123.141 120.500 -0.018 0.000 2.771 90 R HA 0.608 4.948 4.340 0.000 0.000 0.274 90 R C -0.441 175.854 176.300 -0.009 0.000 0.987 90 R CA -0.746 55.359 56.100 0.009 0.000 0.908 90 R CB 1.568 31.885 30.300 0.028 0.000 1.213 90 R HN 0.541 nan 8.270 nan 0.000 0.468 91 T N -0.929 113.648 114.554 0.038 0.000 2.748 91 T HA 0.304 4.654 4.350 0.000 0.000 0.304 91 T C 0.886 175.592 174.700 0.010 0.000 1.041 91 T CA 0.122 62.251 62.100 0.049 0.000 1.033 91 T CB 0.780 69.711 68.868 0.105 0.000 0.995 91 T HN 0.697 nan 8.240 nan 0.000 0.536 92 G N -0.134 108.686 108.800 0.035 0.000 2.509 92 G HA2 0.486 4.446 3.960 0.000 0.000 0.269 92 G HA3 0.486 4.446 3.960 0.000 0.000 0.269 92 G C -0.424 174.333 174.900 -0.239 0.000 1.416 92 G CA -0.876 44.273 45.100 0.082 0.000 1.052 92 G HN 0.864 nan 8.290 nan 0.000 0.542 93 Q N -1.386 118.293 119.800 -0.203 0.000 2.199 93 Q HA 0.549 4.889 4.340 0.000 0.000 0.232 93 Q C -1.363 174.366 176.000 -0.451 0.000 0.969 93 Q CA -0.157 55.500 55.803 -0.244 0.000 0.925 93 Q CB 1.514 30.217 28.738 -0.059 0.000 1.198 93 Q HN 0.367 nan 8.270 nan 0.000 0.494 94 F N -0.799 119.181 119.950 0.051 0.000 2.593 94 F HA 0.364 4.891 4.527 0.000 0.000 0.320 94 F C -0.452 175.370 175.800 0.036 0.000 1.060 94 F CA -1.183 56.844 58.000 0.045 0.000 0.940 94 F CB 1.265 40.261 39.000 -0.006 0.000 1.268 94 F HN 0.135 nan 8.300 nan 0.000 0.475 95 V N 2.022 122.091 119.914 0.258 0.000 2.415 95 V HA 0.413 4.533 4.120 0.000 0.000 0.267 95 V C 0.708 176.871 176.094 0.116 0.000 1.042 95 V CA 0.618 63.005 62.300 0.144 0.000 1.000 95 V CB 0.099 31.995 31.823 0.121 0.000 1.015 95 V HN 1.060 nan 8.190 nan 0.000 0.478 96 G N 4.070 112.920 108.800 0.083 0.000 2.131 96 G HA2 -0.011 3.949 3.960 0.000 0.000 0.223 96 G HA3 -0.011 3.949 3.960 0.000 0.000 0.223 96 G C 0.960 175.894 174.900 0.056 0.000 0.990 96 G CA -0.030 45.102 45.100 0.052 0.000 0.671 96 G HN 2.109 nan 8.290 nan 0.000 0.521 97 G N -0.979 107.882 108.800 0.102 0.000 2.296 97 G HA2 -0.016 3.944 3.960 0.000 0.000 0.282 97 G HA3 -0.016 3.944 3.960 0.000 0.000 0.282 97 G C 0.035 174.985 174.900 0.084 0.000 1.014 97 G CA 1.461 46.632 45.100 0.117 0.000 0.812 97 G HN 1.635 nan 8.290 nan 0.000 0.508 98 D N -1.584 118.835 120.400 0.031 0.000 2.622 98 D HA 0.739 5.379 4.640 0.000 0.000 0.255 98 D C -0.550 175.517 176.300 -0.388 0.000 1.246 98 D CA 0.478 54.377 54.000 -0.170 0.000 0.795 98 D CB 1.286 42.013 40.800 -0.121 0.000 1.369 98 D HN 1.014 nan 8.370 nan 0.000 0.425 99 A N 1.523 123.984 122.820 -0.598 0.000 2.604 99 A HA 0.447 4.767 4.320 0.000 0.000 0.285 99 A C -1.363 175.952 177.584 -0.448 0.000 1.095 99 A CA -0.593 51.060 52.037 -0.641 0.000 0.842 99 A CB 0.702 18.915 19.000 -1.311 0.000 1.385 99 A HN 0.346 nan 8.150 nan 0.000 0.404 100 V N 4.573 124.327 119.914 -0.267 0.000 2.381 100 V HA 0.149 4.269 4.120 0.000 0.000 0.257 100 V C 0.350 176.358 176.094 -0.145 0.000 1.057 100 V CA 0.117 62.300 62.300 -0.195 0.000 1.013 100 V CB -0.068 31.677 31.823 -0.129 0.000 1.069 100 V HN 0.794 nan 8.190 nan 0.000 0.484 101 M N 4.469 123.982 119.600 -0.145 0.000 2.235 101 M HA 0.490 4.970 4.480 0.000 0.000 0.351 101 M C 0.096 176.377 176.300 -0.032 0.000 1.178 101 M CA 0.224 55.484 55.300 -0.067 0.000 1.143 101 M CB 0.656 33.235 32.600 -0.035 0.000 1.530 101 M HN 0.600 nan 8.290 nan 0.000 0.461 102 E N 0.818 121.010 120.200 -0.012 0.000 2.343 102 E HA 0.425 4.775 4.350 0.000 0.000 0.270 102 E C -0.834 175.770 176.600 0.007 0.000 0.895 102 E CA -0.989 55.408 56.400 -0.005 0.000 0.767 102 E CB 2.586 32.277 29.700 -0.014 0.000 1.248 102 E HN 0.462 nan 8.360 nan 0.000 0.440 103 R N 0.483 120.989 120.500 0.010 0.000 2.566 103 R HA -0.044 4.296 4.340 0.000 0.000 0.273 103 R C 1.072 177.377 176.300 0.009 0.000 0.981 103 R CA 1.976 58.084 56.100 0.014 0.000 1.091 103 R CB 0.007 30.313 30.300 0.010 0.000 0.924 103 R HN 0.896 nan 8.270 nan 0.000 0.411 104 G N 2.163 110.971 108.800 0.014 0.000 2.779 104 G HA2 -0.421 3.539 3.960 0.000 0.000 0.230 104 G HA3 -0.421 3.539 3.960 0.000 0.000 0.230 104 G C 0.270 175.169 174.900 -0.002 0.000 1.243 104 G CA 0.236 45.341 45.100 0.007 0.000 0.769 104 G HN 1.038 nan 8.290 nan 0.000 0.516 105 A N 0.671 123.487 122.820 -0.007 0.000 2.622 105 A HA 0.376 4.696 4.320 0.000 0.000 0.236 105 A C 0.779 178.337 177.584 -0.043 0.000 1.003 105 A CA 1.876 53.900 52.037 -0.023 0.000 0.781 105 A CB -0.095 18.895 19.000 -0.016 0.000 0.902 105 A HN 1.313 nan 8.150 nan 0.000 0.496 106 T N 3.148 117.651 114.554 -0.086 0.000 2.753 106 T HA 0.484 4.834 4.350 0.000 0.000 0.297 106 T C 0.193 174.716 174.700 -0.296 0.000 0.981 106 T CA 0.158 62.163 62.100 -0.158 0.000 0.956 106 T CB -0.064 68.713 68.868 -0.153 0.000 0.936 106 T HN 1.177 nan 8.240 nan 0.000 0.463 107 C N 2.743 121.870 119.300 -0.289 0.000 2.771 107 C HA 0.910 5.370 4.460 0.000 0.000 0.333 107 C C -1.362 173.365 174.990 -0.438 0.000 1.267 107 C CA -1.209 57.605 59.018 -0.340 0.000 1.721 107 C CB 0.351 28.079 27.740 -0.020 0.000 2.222 107 C HN 0.703 nan 8.230 nan 0.000 0.485 108 Y N 0.109 120.331 120.300 -0.130 0.000 2.485 108 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 108 Y C -0.034 175.589 175.900 -0.462 0.000 0.998 108 Y CA -1.246 56.712 58.100 -0.238 0.000 1.059 108 Y CB 1.826 40.162 38.460 -0.207 0.000 1.234 108 Y HN 0.626 nan 8.280 nan 0.000 0.461 109 V N 2.189 121.936 119.914 -0.278 0.000 2.443 109 V HA 0.472 4.592 4.120 0.000 0.000 0.293 109 V C -0.275 175.642 176.094 -0.295 0.000 1.021 109 V CA -0.631 61.392 62.300 -0.462 0.000 0.848 109 V CB 1.693 33.294 31.823 -0.369 0.000 0.998 109 V HN 0.851 nan 8.190 nan 0.000 0.424 110 T N 2.433 116.827 114.554 -0.266 0.000 2.856 110 T HA 0.313 4.663 4.350 0.000 0.000 0.283 110 T C 0.972 175.697 174.700 0.042 0.000 1.008 110 T CA -0.156 61.850 62.100 -0.155 0.000 0.997 110 T CB 1.609 70.305 68.868 -0.287 0.000 0.992 110 T HN 0.723 nan 8.240 nan 0.000 0.454 111 T N 2.673 117.249 114.554 0.037 0.000 3.113 111 T HA 0.055 4.405 4.350 0.000 0.000 0.256 111 T C 0.460 175.328 174.700 0.279 0.000 1.131 111 T CA 0.030 62.207 62.100 0.127 0.000 1.074 111 T CB -0.198 68.677 68.868 0.012 0.000 0.944 111 T HN 0.547 nan 8.240 nan 0.000 0.516 112 D N 2.110 122.633 120.400 0.206 0.000 2.363 112 D HA 0.082 4.722 4.640 0.000 0.000 0.263 112 D C -1.724 174.618 176.300 0.071 0.000 1.258 112 D CA -2.238 51.868 54.000 0.176 0.000 0.907 112 D CB 1.445 42.391 40.800 0.242 0.000 1.107 112 D HN 0.038 nan 8.370 nan 0.000 0.495 113 P HA -0.096 nan 4.420 nan 0.000 0.221 113 P C 0.804 177.896 177.300 -0.346 0.000 1.145 113 P CA 0.992 63.850 63.100 -0.402 0.000 0.795 113 P CB 0.218 31.815 31.700 -0.173 0.000 0.775 114 A N -1.483 121.237 122.820 -0.167 0.000 2.015 114 A HA -0.105 4.215 4.320 0.000 0.000 0.219 114 A C 1.342 178.712 177.584 -0.357 0.000 1.163 114 A CA 1.068 52.956 52.037 -0.250 0.000 0.646 114 A CB -1.488 17.347 19.000 -0.275 0.000 0.806 114 A HN 0.146 nan 8.150 nan 0.000 0.448 115 F N -0.483 119.357 119.950 -0.184 0.000 2.664 115 F HA 0.343 4.870 4.527 0.000 0.000 0.301 115 F C 1.975 177.697 175.800 -0.129 0.000 1.126 115 F CA 0.193 58.137 58.000 -0.093 0.000 1.373 115 F CB -0.069 38.940 39.000 0.015 0.000 1.042 115 F HN 0.220 nan 8.300 nan 0.000 0.535 116 A N -0.782 121.918 122.820 -0.200 0.000 2.239 116 A HA -0.071 4.249 4.320 0.000 0.000 0.209 116 A C 1.759 179.307 177.584 -0.060 0.000 1.171 116 A CA 1.497 53.426 52.037 -0.180 0.000 0.768 116 A CB -0.239 18.556 19.000 -0.342 0.000 0.790 116 A HN 0.324 nan 8.150 nan 0.000 0.478 117 D N -1.656 118.709 120.400 -0.058 0.000 2.345 117 D HA 0.072 4.712 4.640 0.000 0.000 0.290 117 D C 0.665 176.961 176.300 -0.007 0.000 1.107 117 D CA 0.304 54.281 54.000 -0.039 0.000 0.836 117 D CB 0.164 40.933 40.800 -0.052 0.000 1.406 117 D HN 0.328 nan 8.370 nan 0.000 0.532 118 K N 0.843 121.243 120.400 -0.000 0.000 2.596 118 K HA 0.326 4.646 4.320 0.000 0.000 0.211 118 K C 0.816 177.557 176.600 0.235 0.000 1.046 118 K CA -0.246 56.073 56.287 0.053 0.000 1.202 118 K CB 1.067 33.491 32.500 -0.126 0.000 0.925 118 K HN -0.047 nan 8.250 nan 0.000 0.486 119 G N 1.444 110.364 108.800 0.199 0.000 2.406 119 G HA2 0.196 4.156 3.960 0.000 0.000 0.251 119 G HA3 0.196 4.156 3.960 0.000 0.000 0.251 119 G C 0.080 175.288 174.900 0.513 0.000 1.271 119 G CA -0.036 45.250 45.100 0.310 0.000 0.859 119 G HN 0.208 nan 8.290 nan 0.000 0.540 120 T N -1.364 113.529 114.554 0.564 0.000 2.841 120 T HA 0.430 4.780 4.350 0.000 0.000 0.296 120 T C 1.127 176.051 174.700 0.375 0.000 1.166 120 T CA -0.642 61.696 62.100 0.397 0.000 1.007 120 T CB 1.873 70.898 68.868 0.262 0.000 1.253 120 T HN 0.543 nan 8.240 nan 0.000 0.511 121 K N 0.104 120.596 120.400 0.153 0.000 2.360 121 K HA -0.078 4.242 4.320 0.000 0.000 0.201 121 K C 0.692 177.400 176.600 0.180 0.000 1.046 121 K CA 1.410 57.755 56.287 0.098 0.000 0.945 121 K CB -0.220 32.270 32.500 -0.017 0.000 0.750 121 K HN 0.493 nan 8.250 nan 0.000 0.464 122 D N 0.879 121.383 120.400 0.173 0.000 2.183 122 D HA -0.022 4.618 4.640 0.000 0.000 0.205 122 D C 0.195 176.568 176.300 0.121 0.000 0.962 122 D CA 0.931 54.989 54.000 0.096 0.000 0.849 122 D CB 0.333 41.194 40.800 0.103 0.000 0.978 122 D HN 0.209 nan 8.370 nan 0.000 0.488 123 K N 0.010 120.558 120.400 0.247 0.000 2.571 123 K HA 0.309 4.629 4.320 0.000 0.000 0.252 123 K C -1.781 174.978 176.600 0.264 0.000 0.956 123 K CA -0.532 55.836 56.287 0.135 0.000 0.822 123 K CB 1.230 33.760 32.500 0.050 0.000 1.286 123 K HN -0.092 nan 8.250 nan 0.000 0.439 124 F N 0.874 120.891 119.950 0.111 0.000 2.692 124 F HA 0.548 5.075 4.527 0.000 0.000 0.320 124 F C -1.445 174.427 175.800 0.120 0.000 1.123 124 F CA -1.296 56.792 58.000 0.147 0.000 0.961 124 F CB 0.441 39.583 39.000 0.236 0.000 1.383 124 F HN 0.379 nan 8.300 nan 0.000 0.483 125 Y N 1.624 122.040 120.300 0.194 0.000 2.354 125 Y HA 0.769 5.319 4.550 0.000 0.000 0.322 125 Y C -0.910 175.079 175.900 0.149 0.000 1.253 125 Y CA -1.909 56.251 58.100 0.099 0.000 1.272 125 Y CB 1.120 39.642 38.460 0.104 0.000 1.255 125 Y HN 0.590 nan 8.280 nan 0.000 0.500 126 I N 4.396 124.568 120.570 -0.662 0.000 2.563 126 I HA 0.111 4.281 4.170 0.000 0.000 0.285 126 I C -0.522 175.067 176.117 -0.881 0.000 1.123 126 I CA -0.687 60.298 61.300 -0.526 0.000 1.059 126 I CB 1.859 39.762 38.000 -0.161 0.000 1.229 126 I HN 0.714 nan 8.210 nan 0.000 0.442 127 D N 4.414 124.373 120.400 -0.734 0.000 2.403 127 D HA -0.241 4.399 4.640 0.000 0.000 0.227 127 D C 0.279 176.544 176.300 -0.058 0.000 0.995 127 D CA 0.708 54.477 54.000 -0.385 0.000 0.928 127 D CB -0.109 40.646 40.800 -0.076 0.000 0.887 127 D HN 0.322 nan 8.370 nan 0.000 0.529 128 Y N 1.787 121.975 120.300 -0.187 0.000 2.595 128 Y HA 0.237 4.787 4.550 0.000 0.000 0.347 128 Y C 0.963 176.822 175.900 -0.068 0.000 1.025 128 Y CA -1.003 57.041 58.100 -0.095 0.000 1.295 128 Y CB 0.245 38.653 38.460 -0.087 0.000 1.147 128 Y HN -0.131 nan 8.280 nan 0.000 0.515 129 Q N 2.514 122.169 119.800 -0.242 0.000 2.364 129 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 129 Q C 1.082 176.866 176.000 -0.358 0.000 0.977 129 Q CA 1.277 56.947 55.803 -0.223 0.000 0.885 129 Q CB 0.157 28.841 28.738 -0.089 0.000 0.941 129 Q HN 0.724 nan 8.270 nan 0.000 0.464 130 N N 0.160 118.413 118.700 -0.746 0.000 2.392 130 N HA -0.046 4.694 4.740 0.000 0.000 0.177 130 N C 1.646 176.911 175.510 -0.409 0.000 1.066 130 N CA 0.149 52.865 53.050 -0.557 0.000 0.895 130 N CB 0.112 38.256 38.487 -0.571 0.000 0.988 130 N HN 0.128 nan 8.380 nan 0.000 0.457 131 L N 1.897 122.824 121.223 -0.493 0.000 2.173 131 L HA -0.416 3.924 4.340 0.000 0.000 0.239 131 L C 2.067 178.905 176.870 -0.054 0.000 1.123 131 L CA 1.977 56.746 54.840 -0.119 0.000 0.847 131 L CB -1.256 40.756 42.059 -0.078 0.000 0.940 131 L HN 0.030 nan 8.230 nan 0.000 0.450 132 S N -0.178 115.474 115.700 -0.080 0.000 2.359 132 S HA -0.279 4.191 4.470 0.000 0.000 0.222 132 S C 1.719 176.432 174.600 0.189 0.000 1.038 132 S CA 2.069 60.252 58.200 -0.027 0.000 1.051 132 S CB -0.581 62.624 63.200 0.009 0.000 0.944 132 S HN 0.753 nan 8.310 nan 0.000 0.433 133 K N 1.086 121.547 120.400 0.102 0.000 2.209 133 K HA -0.032 4.288 4.320 0.000 0.000 0.204 133 K C 1.790 178.426 176.600 0.061 0.000 1.048 133 K CA 1.368 57.697 56.287 0.069 0.000 0.940 133 K CB -0.391 32.115 32.500 0.010 0.000 0.729 133 K HN 0.287 nan 8.250 nan 0.000 0.451 134 V N 1.642 121.591 119.914 0.059 0.000 2.446 134 V HA -0.030 4.090 4.120 0.000 0.000 0.244 134 V C 1.212 177.355 176.094 0.081 0.000 1.039 134 V CA 0.468 62.816 62.300 0.080 0.000 1.045 134 V CB 0.336 32.242 31.823 0.137 0.000 0.681 134 V HN 0.081 nan 8.190 nan 0.000 0.459 135 V N 2.388 122.349 119.914 0.079 0.000 2.432 135 V HA 0.280 4.400 4.120 0.000 0.000 0.271 135 V C 0.428 176.563 176.094 0.068 0.000 1.046 135 V CA -0.310 62.023 62.300 0.055 0.000 0.945 135 V CB 0.691 32.529 31.823 0.024 0.000 0.992 135 V HN 0.415 nan 8.190 nan 0.000 0.471 136 R N 6.063 126.587 120.500 0.039 0.000 2.607 136 R HA 0.486 4.826 4.340 0.000 0.000 0.261 136 R C -2.501 173.804 176.300 0.008 0.000 1.051 136 R CA -1.877 54.244 56.100 0.036 0.000 1.110 136 R CB 0.633 30.941 30.300 0.013 0.000 1.158 136 R HN 0.447 nan 8.270 nan 0.000 0.543 137 P HA 0.056 nan 4.420 nan 0.000 0.280 137 P C 0.220 177.484 177.300 -0.060 0.000 1.244 137 P CA 0.309 63.395 63.100 -0.022 0.000 0.784 137 P CB 1.270 32.970 31.700 -0.001 0.000 0.913 138 G N 2.655 111.383 108.800 -0.119 0.000 2.259 138 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 138 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 138 G C 0.337 175.058 174.900 -0.298 0.000 1.001 138 G CA -0.450 44.546 45.100 -0.173 0.000 0.627 138 G HN 0.585 nan 8.290 nan 0.000 0.501 139 N N -0.368 118.204 118.700 -0.213 0.000 2.326 139 N HA 0.470 5.210 4.740 0.000 0.000 0.239 139 N C -0.732 174.575 175.510 -0.338 0.000 1.301 139 N CA 0.421 53.364 53.050 -0.178 0.000 0.909 139 N CB 0.324 38.771 38.487 -0.066 0.000 1.156 139 N HN 0.241 nan 8.380 nan 0.000 0.462 140 Y N 0.062 120.347 120.300 -0.025 0.000 2.509 140 Y HA 0.511 5.061 4.550 0.000 0.000 0.341 140 Y C -0.009 175.853 175.900 -0.062 0.000 1.038 140 Y CA -0.653 57.451 58.100 0.007 0.000 1.089 140 Y CB 1.499 40.010 38.460 0.084 0.000 1.241 140 Y HN 0.216 nan 8.280 nan 0.000 0.468 141 I N 3.499 124.208 120.570 0.233 0.000 2.439 141 I HA 0.237 4.407 4.170 0.000 0.000 0.285 141 I C -1.394 174.947 176.117 0.374 0.000 1.021 141 I CA -0.909 60.492 61.300 0.168 0.000 1.091 141 I CB 0.904 38.989 38.000 0.141 0.000 1.242 141 I HN 0.416 nan 8.210 nan 0.000 0.439 142 Y N 6.622 126.986 120.300 0.106 0.000 2.320 142 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 142 Y C 0.232 176.182 175.900 0.083 0.000 1.055 142 Y CA -1.328 56.821 58.100 0.081 0.000 1.143 142 Y CB 1.046 39.535 38.460 0.048 0.000 1.193 142 Y HN 0.318 nan 8.280 nan 0.000 0.477 143 I N 2.404 123.119 120.570 0.242 0.000 2.608 143 I HA 0.232 4.402 4.170 0.000 0.000 0.295 143 I C -0.670 175.534 176.117 0.144 0.000 1.049 143 I CA -1.011 60.400 61.300 0.186 0.000 1.063 143 I CB 2.001 40.122 38.000 0.200 0.000 1.248 143 I HN 0.503 nan 8.210 nan 0.000 0.424 144 D N 4.306 124.786 120.400 0.135 0.000 3.061 144 D HA -0.200 4.440 4.640 0.000 0.000 0.252 144 D C 0.287 176.635 176.300 0.080 0.000 1.080 144 D CA 1.168 55.245 54.000 0.128 0.000 0.871 144 D CB -0.768 40.161 40.800 0.215 0.000 1.018 144 D HN 0.863 nan 8.370 nan 0.000 0.425 145 D N -0.148 120.306 120.400 0.091 0.000 3.059 145 D HA -0.214 4.426 4.640 0.000 0.000 0.213 145 D C 1.109 177.441 176.300 0.055 0.000 1.144 145 D CA 3.317 57.365 54.000 0.081 0.000 0.975 145 D CB -1.079 39.761 40.800 0.066 0.000 1.125 145 D HN 1.425 nan 8.370 nan 0.000 0.412 146 G N -1.778 107.048 108.800 0.044 0.000 2.163 146 G HA2 -0.292 3.668 3.960 0.000 0.000 0.213 146 G HA3 -0.292 3.668 3.960 0.000 0.000 0.213 146 G C 1.078 175.842 174.900 -0.227 0.000 0.991 146 G CA 0.245 45.316 45.100 -0.049 0.000 0.653 146 G HN 0.500 nan 8.290 nan 0.000 0.518 147 I N -0.348 120.103 120.570 -0.199 0.000 2.233 147 I HA 0.100 4.270 4.170 0.000 0.000 0.243 147 I C 1.442 177.350 176.117 -0.349 0.000 1.093 147 I CA 0.690 61.781 61.300 -0.349 0.000 1.380 147 I CB -0.105 37.554 38.000 -0.569 0.000 1.067 147 I HN 0.252 nan 8.210 nan 0.000 0.413 148 L N 2.232 123.338 121.223 -0.195 0.000 2.290 148 L HA 0.429 4.769 4.340 0.000 0.000 0.284 148 L C -0.503 176.384 176.870 0.028 0.000 1.078 148 L CA 0.212 55.047 54.840 -0.008 0.000 0.815 148 L CB 0.457 42.637 42.059 0.203 0.000 1.162 148 L HN -0.028 nan 8.230 nan 0.000 0.435 149 I N 6.364 126.953 120.570 0.033 0.000 2.433 149 I HA 0.388 4.558 4.170 0.000 0.000 0.292 149 I C -0.862 175.400 176.117 0.242 0.000 1.001 149 I CA -0.609 60.777 61.300 0.143 0.000 1.119 149 I CB 1.645 39.640 38.000 -0.008 0.000 1.289 149 I HN 0.481 nan 8.210 nan 0.000 0.438 150 L N 5.934 127.355 121.223 0.329 0.000 2.385 150 L HA 0.472 4.812 4.340 0.000 0.000 0.273 150 L C -0.479 176.514 176.870 0.204 0.000 0.990 150 L CA -0.590 54.393 54.840 0.238 0.000 0.821 150 L CB 2.060 44.231 42.059 0.187 0.000 1.279 150 L HN 0.574 nan 8.230 nan 0.000 0.412 151 Q N 2.371 122.214 119.800 0.072 0.000 2.331 151 Q HA 0.416 4.756 4.340 0.000 0.000 0.257 151 Q C -0.989 174.930 176.000 -0.135 0.000 0.957 151 Q CA -0.621 55.062 55.803 -0.201 0.000 0.923 151 Q CB 1.782 30.373 28.738 -0.245 0.000 1.212 151 Q HN 0.474 nan 8.270 nan 0.000 0.443 152 V N 4.519 124.339 119.914 -0.158 0.000 2.715 152 V HA -0.001 4.119 4.120 0.000 0.000 0.299 152 V C 0.573 176.616 176.094 -0.085 0.000 1.054 152 V CA 0.428 62.673 62.300 -0.091 0.000 1.077 152 V CB 1.341 33.118 31.823 -0.076 0.000 0.972 152 V HN 0.976 nan 8.190 nan 0.000 0.484 153 Q N 1.560 121.335 119.800 -0.041 0.000 2.279 153 Q HA 0.232 4.572 4.340 0.000 0.000 0.261 153 Q C 0.276 176.281 176.000 0.009 0.000 0.796 153 Q CA 0.407 56.196 55.803 -0.023 0.000 0.971 153 Q CB 1.487 30.214 28.738 -0.020 0.000 1.179 153 Q HN 0.947 nan 8.270 nan 0.000 0.505 154 S N -1.183 114.532 115.700 0.024 0.000 2.636 154 S HA 0.345 4.815 4.470 0.000 0.000 0.268 154 S C -1.498 173.145 174.600 0.072 0.000 1.159 154 S CA -0.917 57.319 58.200 0.061 0.000 0.815 154 S CB 1.323 64.554 63.200 0.051 0.000 1.130 154 S HN 0.156 nan 8.310 nan 0.000 0.471 155 H N 1.003 120.059 119.070 -0.024 0.000 2.581 155 H HA 0.362 4.918 4.556 0.000 0.000 0.308 155 H C 0.322 175.618 175.328 -0.053 0.000 1.040 155 H CA -0.409 55.616 56.048 -0.038 0.000 1.231 155 H CB 1.473 31.213 29.762 -0.038 0.000 1.396 155 H HN 0.656 nan 8.280 nan 0.000 0.467 156 E N 2.713 122.892 120.200 -0.036 0.000 2.046 156 E HA -0.059 4.291 4.350 0.000 0.000 0.190 156 E C 0.151 176.724 176.600 -0.044 0.000 0.982 156 E CA 1.173 57.519 56.400 -0.089 0.000 0.800 156 E CB 0.360 29.915 29.700 -0.242 0.000 0.756 156 E HN 0.809 nan 8.360 nan 0.000 0.449 157 D N -2.694 117.692 120.400 -0.023 0.000 2.779 157 D HA 0.031 4.671 4.640 0.000 0.000 0.331 157 D C -0.115 176.232 176.300 0.078 0.000 1.331 157 D CA -0.487 53.525 54.000 0.020 0.000 0.866 157 D CB 0.102 40.884 40.800 -0.030 0.000 1.409 157 D HN -0.144 nan 8.370 nan 0.000 0.486 158 E N -0.774 119.463 120.200 0.062 0.000 2.492 158 E HA -0.227 4.123 4.350 0.000 0.000 0.204 158 E C 0.764 177.381 176.600 0.028 0.000 1.073 158 E CA 1.311 57.751 56.400 0.067 0.000 0.887 158 E CB -0.371 29.344 29.700 0.026 0.000 0.813 158 E HN 0.469 nan 8.360 nan 0.000 0.562 159 Q N -0.675 119.111 119.800 -0.023 0.000 2.104 159 Q HA 0.126 4.466 4.340 0.000 0.000 0.240 159 Q C -0.283 175.636 176.000 -0.135 0.000 0.743 159 Q CA 0.252 56.018 55.803 -0.061 0.000 0.920 159 Q CB 1.509 30.230 28.738 -0.029 0.000 1.198 159 Q HN 0.079 nan 8.270 nan 0.000 0.465 160 T N 1.232 115.680 114.554 -0.176 0.000 2.888 160 T HA 0.649 4.999 4.350 0.000 0.000 0.284 160 T C -0.675 173.861 174.700 -0.273 0.000 1.017 160 T CA -0.375 61.589 62.100 -0.227 0.000 1.022 160 T CB 1.500 70.215 68.868 -0.255 0.000 1.013 160 T HN 0.003 nan 8.240 nan 0.000 0.465 161 L N 1.769 122.858 121.223 -0.224 0.000 2.386 161 L HA 0.513 4.853 4.340 0.000 0.000 0.271 161 L C 0.108 176.966 176.870 -0.020 0.000 0.993 161 L CA -0.848 53.880 54.840 -0.187 0.000 0.819 161 L CB 2.168 44.102 42.059 -0.208 0.000 1.294 161 L HN 0.623 nan 8.230 nan 0.000 0.414 162 E N 2.123 122.347 120.200 0.040 0.000 2.167 162 E HA 0.426 4.776 4.350 0.000 0.000 0.284 162 E C -1.464 175.149 176.600 0.023 0.000 1.016 162 E CA -0.486 55.998 56.400 0.139 0.000 0.817 162 E CB 1.081 30.886 29.700 0.174 0.000 1.080 162 E HN 0.599 nan 8.360 nan 0.000 0.397 163 C N 2.733 122.023 119.300 -0.018 0.000 2.848 163 C HA 0.580 5.040 4.460 0.000 0.000 0.317 163 C C -0.210 174.763 174.990 -0.028 0.000 1.260 163 C CA -0.717 58.287 59.018 -0.024 0.000 1.656 163 C CB 1.827 29.562 27.740 -0.008 0.000 2.174 163 C HN 0.687 nan 8.230 nan 0.000 0.479 164 T N 1.331 115.883 114.554 -0.003 0.000 2.797 164 T HA 0.430 4.780 4.350 0.000 0.000 0.279 164 T C -0.345 174.382 174.700 0.046 0.000 0.991 164 T CA -0.272 61.833 62.100 0.008 0.000 0.979 164 T CB 1.213 70.088 68.868 0.012 0.000 0.943 164 T HN 0.444 nan 8.240 nan 0.000 0.444 165 V N 4.453 124.393 119.914 0.043 0.000 2.387 165 V HA 0.119 4.239 4.120 0.000 0.000 0.260 165 V C 1.890 178.022 176.094 0.064 0.000 1.054 165 V CA -0.028 62.312 62.300 0.066 0.000 0.967 165 V CB 0.144 31.997 31.823 0.050 0.000 1.036 165 V HN 1.180 nan 8.190 nan 0.000 0.481 166 T N 0.835 115.443 114.554 0.091 0.000 3.085 166 T HA 0.002 4.352 4.350 0.000 0.000 0.263 166 T C 0.626 175.356 174.700 0.050 0.000 1.127 166 T CA 0.487 62.639 62.100 0.085 0.000 1.103 166 T CB -0.224 68.728 68.868 0.141 0.000 0.921 166 T HN 0.740 nan 8.240 nan 0.000 0.510 167 N N -0.124 118.602 118.700 0.044 0.000 2.367 167 N HA 0.159 4.899 4.740 0.000 0.000 0.278 167 N C -1.826 173.708 175.510 0.041 0.000 1.117 167 N CA -0.643 52.422 53.050 0.024 0.000 0.867 167 N CB 1.679 40.162 38.487 -0.006 0.000 1.649 167 N HN -0.023 nan 8.380 nan 0.000 0.479 168 S N 0.878 116.598 115.700 0.034 0.000 2.531 168 S HA 0.239 4.709 4.470 0.000 0.000 0.279 168 S C -0.631 174.031 174.600 0.103 0.000 1.305 168 S CA 0.184 58.409 58.200 0.042 0.000 1.058 168 S CB -0.405 62.806 63.200 0.018 0.000 0.899 168 S HN 0.745 nan 8.310 nan 0.000 0.493 169 H N 0.703 119.745 119.070 -0.046 0.000 3.139 169 H HA 0.277 4.833 4.556 0.000 0.000 0.325 169 H C -1.231 174.047 175.328 -0.084 0.000 1.146 169 H CA -0.323 55.691 56.048 -0.057 0.000 1.351 169 H CB 0.580 30.312 29.762 -0.049 0.000 2.005 169 H HN 0.490 nan 8.280 nan 0.000 0.517 170 T N 6.252 120.419 114.554 -0.646 0.000 2.767 170 T HA 0.498 4.848 4.350 0.000 0.000 0.288 170 T C 0.251 174.517 174.700 -0.724 0.000 0.963 170 T CA -0.508 61.264 62.100 -0.548 0.000 1.019 170 T CB -0.076 68.593 68.868 -0.331 0.000 0.923 170 T HN 0.491 nan 8.240 nan 0.000 0.468 171 I N 0.519 120.776 120.570 -0.523 0.000 2.509 171 I HA 0.756 4.926 4.170 0.000 0.000 0.293 171 I C 0.370 176.296 176.117 -0.320 0.000 1.020 171 I CA -0.906 60.171 61.300 -0.372 0.000 1.088 171 I CB 2.059 39.901 38.000 -0.263 0.000 1.267 171 I HN 0.603 nan 8.210 nan 0.000 0.430 172 S N 3.052 118.689 115.700 -0.105 0.000 2.647 172 S HA 0.387 4.857 4.470 0.000 0.000 0.284 172 S C -0.088 174.656 174.600 0.239 0.000 1.134 172 S CA -0.654 57.557 58.200 0.020 0.000 1.027 172 S CB 0.614 63.823 63.200 0.016 0.000 1.180 172 S HN 0.675 nan 8.310 nan 0.000 0.521 173 D N 0.919 121.458 120.400 0.232 0.000 2.449 173 D HA 0.137 4.777 4.640 0.000 0.000 0.236 173 D C 0.073 176.447 176.300 0.123 0.000 1.149 173 D CA 0.521 54.635 54.000 0.191 0.000 0.878 173 D CB -0.129 40.734 40.800 0.106 0.000 1.198 173 D HN 0.512 nan 8.370 nan 0.000 0.446 174 R N 1.107 121.645 120.500 0.063 0.000 2.544 174 R HA -0.261 4.079 4.340 0.000 0.000 0.227 174 R C -0.127 176.219 176.300 0.076 0.000 0.776 174 R CA 0.628 56.760 56.100 0.053 0.000 0.538 174 R CB -1.188 29.138 30.300 0.045 0.000 1.265 174 R HN 0.228 nan 8.270 nan 0.000 0.528 175 R N 0.179 120.739 120.500 0.100 0.000 2.428 175 R HA 0.282 4.622 4.340 0.000 0.000 0.294 175 R C 0.815 177.170 176.300 0.091 0.000 1.000 175 R CA -0.134 56.026 56.100 0.100 0.000 0.960 175 R CB 1.371 31.741 30.300 0.115 0.000 1.076 175 R HN 0.373 nan 8.270 nan 0.000 0.475 176 G N 1.117 109.967 108.800 0.083 0.000 2.414 176 G HA2 0.247 4.207 3.960 0.000 0.000 0.236 176 G HA3 0.247 4.207 3.960 0.000 0.000 0.236 176 G C -0.276 174.671 174.900 0.078 0.000 1.293 176 G CA -0.273 44.866 45.100 0.064 0.000 0.869 176 G HN 0.396 nan 8.290 nan 0.000 0.556 177 V N 1.452 121.396 119.914 0.049 0.000 2.769 177 V HA 0.720 4.840 4.120 0.000 0.000 0.312 177 V C -0.719 175.382 176.094 0.012 0.000 1.061 177 V CA -1.387 60.954 62.300 0.069 0.000 0.931 177 V CB 2.142 34.015 31.823 0.083 0.000 1.010 177 V HN 0.729 nan 8.190 nan 0.000 0.433 178 N N 4.289 123.015 118.700 0.042 0.000 2.238 178 N HA 0.560 5.300 4.740 0.000 0.000 0.302 178 N C -1.664 173.772 175.510 -0.124 0.000 1.072 178 N CA -0.401 52.624 53.050 -0.041 0.000 0.792 178 N CB 2.248 40.759 38.487 0.039 0.000 1.425 178 N HN 0.531 nan 8.380 nan 0.000 0.478 179 L N 3.120 124.251 121.223 -0.155 0.000 2.435 179 L HA 0.401 4.741 4.340 0.000 0.000 0.253 179 L C -2.286 174.491 176.870 -0.155 0.000 1.087 179 L CA -1.759 52.993 54.840 -0.147 0.000 0.950 179 L CB 0.474 42.481 42.059 -0.086 0.000 1.304 179 L HN 0.270 nan 8.230 nan 0.000 0.453 180 P HA 0.217 nan 4.420 nan 0.000 0.265 180 P C 1.010 178.261 177.300 -0.082 0.000 1.193 180 P CA 0.499 63.483 63.100 -0.193 0.000 0.765 180 P CB 0.746 32.235 31.700 -0.352 0.000 0.823 181 G N 1.586 110.362 108.800 -0.039 0.000 2.189 181 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 181 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 181 G C 0.141 175.025 174.900 -0.026 0.000 0.975 181 G CA 0.012 45.053 45.100 -0.098 0.000 0.644 181 G HN 0.657 nan 8.290 nan 0.000 0.537 182 C N 0.735 120.070 119.300 0.060 0.000 2.330 182 C HA 0.481 4.941 4.460 0.000 0.000 0.344 182 C C 0.564 175.654 174.990 0.165 0.000 1.273 182 C CA -0.853 58.218 59.018 0.089 0.000 1.879 182 C CB 0.766 28.532 27.740 0.043 0.000 2.376 182 C HN 0.475 nan 8.230 nan 0.000 0.534 183 D N 2.302 122.804 120.400 0.170 0.000 2.357 183 D HA 0.228 4.868 4.640 0.000 0.000 0.265 183 D C 0.284 176.623 176.300 0.066 0.000 1.334 183 D CA 0.432 54.507 54.000 0.123 0.000 0.984 183 D CB 0.446 41.313 40.800 0.113 0.000 1.077 183 D HN 0.287 nan 8.370 nan 0.000 0.514 184 V N 2.297 122.211 119.914 0.000 0.000 3.083 184 V HA 0.119 4.239 4.120 0.000 0.000 0.306 184 V C 0.939 177.030 176.094 -0.005 0.000 1.077 184 V CA -0.072 62.197 62.300 -0.052 0.000 1.073 184 V CB 1.658 33.344 31.823 -0.227 0.000 1.081 184 V HN 0.476 nan 8.190 nan 0.000 0.474 185 D N 0.403 120.829 120.400 0.044 0.000 2.620 185 D HA 0.251 4.891 4.640 0.000 0.000 0.260 185 D C 0.114 176.452 176.300 0.064 0.000 1.367 185 D CA -0.233 53.812 54.000 0.074 0.000 0.805 185 D CB 0.007 40.887 40.800 0.134 0.000 1.096 185 D HN 0.388 nan 8.370 nan 0.000 0.488 186 L N 1.911 123.117 121.223 -0.028 0.000 2.483 186 L HA 0.250 4.590 4.340 0.000 0.000 0.276 186 L C -1.457 175.413 176.870 -0.001 0.000 1.213 186 L CA -1.143 53.680 54.840 -0.028 0.000 0.843 186 L CB 0.151 42.121 42.059 -0.148 0.000 1.107 186 L HN 0.086 nan 8.230 nan 0.000 0.487 187 P HA 0.031 nan 4.420 nan 0.000 0.272 187 P C -0.021 177.295 177.300 0.025 0.000 1.230 187 P CA -0.258 62.857 63.100 0.025 0.000 0.788 187 P CB 0.895 32.615 31.700 0.032 0.000 0.949 188 A N 2.781 125.619 122.820 0.030 0.000 1.829 188 A HA -0.077 4.243 4.320 0.000 0.000 0.216 188 A C 1.068 178.680 177.584 0.045 0.000 1.207 188 A CA 2.245 54.305 52.037 0.038 0.000 0.622 188 A CB -1.515 17.503 19.000 0.030 0.000 0.846 188 A HN 0.550 nan 8.150 nan 0.000 0.447 189 V N -0.924 119.013 119.914 0.038 0.000 2.370 189 V HA 0.594 4.714 4.120 0.000 0.000 0.279 189 V C 0.216 176.334 176.094 0.041 0.000 1.029 189 V CA -0.483 61.841 62.300 0.041 0.000 0.870 189 V CB 0.505 32.348 31.823 0.033 0.000 0.984 189 V HN 0.708 nan 8.190 nan 0.000 0.451 190 S N 4.379 120.108 115.700 0.047 0.000 2.661 190 S HA 0.689 5.159 4.470 0.000 0.000 0.265 190 S C 1.476 176.105 174.600 0.047 0.000 1.225 190 S CA -0.018 58.208 58.200 0.044 0.000 0.986 190 S CB 1.361 64.588 63.200 0.045 0.000 1.008 190 S HN 1.604 nan 8.310 nan 0.000 0.565 191 A N 1.021 123.868 122.820 0.045 0.000 1.865 191 A HA -0.112 4.208 4.320 0.000 0.000 0.217 191 A C 2.187 179.806 177.584 0.057 0.000 1.191 191 A CA 2.008 54.073 52.037 0.046 0.000 0.623 191 A CB -1.242 17.782 19.000 0.040 0.000 0.826 191 A HN 0.961 nan 8.150 nan 0.000 0.444 192 K N -0.493 119.944 120.400 0.062 0.000 2.020 192 K HA -0.252 4.068 4.320 0.000 0.000 0.212 192 K C 1.531 178.195 176.600 0.107 0.000 1.050 192 K CA 2.000 58.337 56.287 0.083 0.000 0.929 192 K CB -0.327 32.222 32.500 0.081 0.000 0.714 192 K HN 0.389 nan 8.250 nan 0.000 0.443 193 D N 0.130 120.583 120.400 0.088 0.000 2.133 193 D HA -0.188 4.452 4.640 0.000 0.000 0.195 193 D C 1.992 178.331 176.300 0.066 0.000 0.997 193 D CA 1.161 55.206 54.000 0.075 0.000 0.840 193 D CB -0.179 40.656 40.800 0.058 0.000 0.947 193 D HN 0.247 nan 8.370 nan 0.000 0.452 194 R N 0.160 120.699 120.500 0.064 0.000 2.091 194 R HA -0.107 4.233 4.340 0.000 0.000 0.238 194 R C 2.213 178.563 176.300 0.083 0.000 1.136 194 R CA 0.829 56.965 56.100 0.059 0.000 0.959 194 R CB -0.121 30.210 30.300 0.052 0.000 0.856 194 R HN 0.077 nan 8.270 nan 0.000 0.437 195 V N 0.816 120.797 119.914 0.111 0.000 2.323 195 V HA -0.208 3.912 4.120 0.000 0.000 0.244 195 V C 1.533 177.777 176.094 0.249 0.000 1.041 195 V CA 1.902 64.300 62.300 0.162 0.000 1.025 195 V CB -0.399 31.510 31.823 0.143 0.000 0.656 195 V HN 0.298 nan 8.190 nan 0.000 0.451 196 D N 0.294 120.839 120.400 0.243 0.000 2.144 196 D HA -0.108 4.532 4.640 0.000 0.000 0.199 196 D C 2.129 178.467 176.300 0.064 0.000 0.984 196 D CA 1.150 55.285 54.000 0.226 0.000 0.834 196 D CB -0.258 40.667 40.800 0.208 0.000 0.955 196 D HN 0.324 nan 8.370 nan 0.000 0.465 197 L N 0.299 121.534 121.223 0.020 0.000 2.141 197 L HA -0.154 4.186 4.340 0.000 0.000 0.209 197 L C 2.553 179.422 176.870 -0.001 0.000 1.094 197 L CA 0.925 55.744 54.840 -0.036 0.000 0.763 197 L CB -0.316 41.728 42.059 -0.026 0.000 0.908 197 L HN 0.049 nan 8.230 nan 0.000 0.437 198 Q N -0.270 119.570 119.800 0.068 0.000 2.079 198 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 198 Q C 2.222 178.275 176.000 0.089 0.000 0.974 198 Q CA 1.594 57.439 55.803 0.071 0.000 0.840 198 Q CB -0.102 28.698 28.738 0.103 0.000 0.898 198 Q HN 0.400 nan 8.270 nan 0.000 0.430 199 F N 0.380 120.328 119.950 -0.002 0.000 2.126 199 F HA -0.119 4.408 4.527 0.000 0.000 0.299 199 F C 1.858 177.607 175.800 -0.085 0.000 1.096 199 F CA 1.990 59.973 58.000 -0.027 0.000 1.255 199 F CB -0.780 38.151 39.000 -0.116 0.000 0.997 199 F HN 0.106 nan 8.300 nan 0.000 0.479 200 G N -0.079 108.612 108.800 -0.182 0.000 2.422 200 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 200 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 200 G C 1.727 176.469 174.900 -0.264 0.000 1.146 200 G CA 1.222 46.131 45.100 -0.319 0.000 0.769 200 G HN 0.372 nan 8.290 nan 0.000 0.547 201 V N 0.702 120.517 119.914 -0.166 0.000 2.358 201 V HA -0.149 3.971 4.120 0.000 0.000 0.246 201 V C 2.636 178.648 176.094 -0.138 0.000 1.047 201 V CA 2.162 64.388 62.300 -0.124 0.000 1.035 201 V CB -0.544 31.239 31.823 -0.067 0.000 0.658 201 V HN 0.461 nan 8.190 nan 0.000 0.452 202 E N -0.229 119.883 120.200 -0.146 0.000 2.153 202 E HA -0.215 4.135 4.350 0.000 0.000 0.194 202 E C 2.124 178.603 176.600 -0.203 0.000 0.988 202 E CA 0.989 57.308 56.400 -0.135 0.000 0.811 202 E CB -0.091 29.563 29.700 -0.077 0.000 0.746 202 E HN 0.512 nan 8.360 nan 0.000 0.466 203 Q N -0.685 118.904 119.800 -0.351 0.000 2.403 203 Q HA 0.081 4.421 4.340 0.000 0.000 0.203 203 Q C 0.847 176.705 176.000 -0.236 0.000 0.932 203 Q CA 0.687 56.280 55.803 -0.350 0.000 0.945 203 Q CB 0.981 29.361 28.738 -0.597 0.000 1.045 203 Q HN 0.370 nan 8.270 nan 0.000 0.511 204 G N 1.663 110.343 108.800 -0.201 0.000 2.272 204 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 204 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 204 G C 0.400 175.210 174.900 -0.151 0.000 1.067 204 G CA 0.359 45.369 45.100 -0.150 0.000 0.902 204 G HN 0.338 nan 8.290 nan 0.000 0.500 205 V N -3.005 116.801 119.914 -0.181 0.000 3.096 205 V HA 0.404 4.524 4.120 0.000 0.000 0.306 205 V C 1.184 177.194 176.094 -0.142 0.000 1.088 205 V CA 0.638 62.833 62.300 -0.174 0.000 1.129 205 V CB 1.046 32.737 31.823 -0.221 0.000 1.014 205 V HN 0.192 nan 8.190 nan 0.000 0.486 206 D N 2.311 122.632 120.400 -0.131 0.000 2.271 206 D HA 0.154 4.794 4.640 0.000 0.000 0.206 206 D C 0.687 176.935 176.300 -0.086 0.000 0.967 206 D CA 1.450 55.392 54.000 -0.097 0.000 0.867 206 D CB 0.399 41.152 40.800 -0.079 0.000 0.960 206 D HN 0.815 nan 8.370 nan 0.000 0.509 207 M N -0.660 118.864 119.600 -0.126 0.000 2.603 207 M HA 0.412 4.892 4.480 0.000 0.000 0.275 207 M C -1.949 174.244 176.300 -0.177 0.000 1.226 207 M CA -0.876 54.368 55.300 -0.093 0.000 0.870 207 M CB 2.717 35.319 32.600 0.003 0.000 1.716 207 M HN -0.404 nan 8.290 nan 0.000 0.482 208 I N 2.285 122.813 120.570 -0.071 0.000 2.474 208 I HA 0.473 4.643 4.170 0.000 0.000 0.294 208 I C -1.296 174.922 176.117 0.168 0.000 1.005 208 I CA -0.508 60.745 61.300 -0.078 0.000 1.113 208 I CB 1.586 39.554 38.000 -0.054 0.000 1.289 208 I HN 0.598 nan 8.210 nan 0.000 0.436 209 F N 4.401 124.301 119.950 -0.083 0.000 2.309 209 F HA 0.444 4.971 4.527 0.000 0.000 0.366 209 F C 0.848 176.602 175.800 -0.076 0.000 1.104 209 F CA -1.575 56.382 58.000 -0.071 0.000 1.179 209 F CB 0.606 39.568 39.000 -0.063 0.000 1.437 209 F HN 0.454 nan 8.300 nan 0.000 0.528 210 A N 2.566 125.449 122.820 0.105 0.000 2.444 210 A HA 0.412 4.732 4.320 0.000 0.000 0.273 210 A C 0.666 178.247 177.584 -0.005 0.000 1.136 210 A CA -0.075 51.984 52.037 0.037 0.000 0.799 210 A CB -0.099 18.916 19.000 0.026 0.000 1.081 210 A HN 0.537 nan 8.150 nan 0.000 0.509 211 S N 1.509 117.203 115.700 -0.010 0.000 2.576 211 S HA 0.411 4.881 4.470 0.000 0.000 0.276 211 S C -0.029 174.566 174.600 -0.009 0.000 1.339 211 S CA -0.075 58.052 58.200 -0.122 0.000 1.039 211 S CB -0.288 62.870 63.200 -0.069 0.000 0.902 211 S HN 0.743 nan 8.310 nan 0.000 0.516 212 F N 0.106 120.055 119.950 -0.001 0.000 3.004 212 F HA -0.168 4.359 4.527 0.000 0.000 0.264 212 F C 0.189 175.974 175.800 -0.025 0.000 0.979 212 F CA -0.187 57.803 58.000 -0.017 0.000 0.896 212 F CB -1.620 37.366 39.000 -0.023 0.000 0.813 212 F HN 0.357 nan 8.300 nan 0.000 0.804 213 I N 1.001 121.609 120.570 0.062 0.000 2.471 213 I HA 0.072 4.242 4.170 0.000 0.000 0.286 213 I C 1.376 177.508 176.117 0.025 0.000 1.079 213 I CA 0.316 61.639 61.300 0.038 0.000 1.398 213 I CB 1.169 39.172 38.000 0.005 0.000 1.403 213 I HN 0.356 nan 8.210 nan 0.000 0.530 214 R N 3.181 123.691 120.500 0.017 0.000 2.344 214 R HA 0.141 4.481 4.340 0.000 0.000 0.209 214 R C 0.151 176.440 176.300 -0.018 0.000 0.886 214 R CA 0.089 56.181 56.100 -0.013 0.000 1.040 214 R CB 0.422 30.707 30.300 -0.024 0.000 1.114 214 R HN 0.769 nan 8.270 nan 0.000 0.547 215 S N -1.634 114.062 115.700 -0.007 0.000 2.596 215 S HA 0.557 5.027 4.470 0.000 0.000 0.270 215 S C 0.303 174.902 174.600 -0.003 0.000 1.155 215 S CA -0.493 57.703 58.200 -0.007 0.000 0.827 215 S CB 1.726 64.923 63.200 -0.005 0.000 1.130 215 S HN -0.007 nan 8.310 nan 0.000 0.467 216 A N 0.211 123.029 122.820 -0.003 0.000 2.121 216 A HA 0.025 4.345 4.320 0.000 0.000 0.218 216 A C 1.823 179.408 177.584 0.000 0.000 1.154 216 A CA 1.539 53.575 52.037 -0.002 0.000 0.679 216 A CB -0.828 18.170 19.000 -0.004 0.000 0.795 216 A HN 0.922 nan 8.150 nan 0.000 0.458 217 E N -0.207 119.994 120.200 0.002 0.000 2.076 217 E HA -0.181 4.169 4.350 0.000 0.000 0.190 217 E C 1.974 178.578 176.600 0.007 0.000 0.979 217 E CA 0.838 57.241 56.400 0.004 0.000 0.807 217 E CB -0.165 29.538 29.700 0.005 0.000 0.761 217 E HN 0.744 nan 8.360 nan 0.000 0.454 218 Q N 0.169 119.974 119.800 0.009 0.000 2.181 218 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 218 Q C 2.325 178.332 176.000 0.012 0.000 0.980 218 Q CA 1.527 57.338 55.803 0.013 0.000 0.862 218 Q CB 0.042 28.790 28.738 0.017 0.000 0.905 218 Q HN 0.246 nan 8.270 nan 0.000 0.429 219 V N 0.411 120.330 119.914 0.008 0.000 2.343 219 V HA -0.191 3.929 4.120 0.000 0.000 0.247 219 V C 2.289 178.386 176.094 0.006 0.000 1.051 219 V CA 1.935 64.238 62.300 0.006 0.000 1.036 219 V CB -1.180 30.645 31.823 0.003 0.000 0.654 219 V HN 0.497 nan 8.190 nan 0.000 0.451 220 G N -0.280 108.523 108.800 0.005 0.000 2.432 220 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 220 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 220 G C 1.196 176.100 174.900 0.006 0.000 1.135 220 G CA 0.986 46.088 45.100 0.005 0.000 0.767 220 G HN 0.509 nan 8.290 nan 0.000 0.550 221 D N 0.175 120.580 120.400 0.009 0.000 2.144 221 D HA -0.061 4.579 4.640 0.000 0.000 0.200 221 D C 2.740 179.046 176.300 0.011 0.000 0.978 221 D CA 0.522 54.529 54.000 0.012 0.000 0.833 221 D CB -0.232 40.578 40.800 0.016 0.000 0.961 221 D HN 0.235 nan 8.370 nan 0.000 0.470 222 V N 0.830 120.750 119.914 0.010 0.000 2.379 222 V HA -0.152 3.968 4.120 0.000 0.000 0.245 222 V C 2.514 178.608 176.094 0.000 0.000 1.044 222 V CA 1.228 63.532 62.300 0.006 0.000 1.036 222 V CB -0.401 31.426 31.823 0.007 0.000 0.664 222 V HN 0.122 nan 8.190 nan 0.000 0.453 223 R N 0.404 120.904 120.500 0.001 0.000 2.120 223 R HA -0.193 4.147 4.340 0.000 0.000 0.234 223 R C 2.370 178.669 176.300 -0.002 0.000 1.123 223 R CA 1.794 57.893 56.100 -0.003 0.000 0.975 223 R CB -0.137 30.163 30.300 -0.001 0.000 0.866 223 R HN 0.498 nan 8.270 nan 0.000 0.446 224 K N -0.221 120.180 120.400 0.002 0.000 2.062 224 K HA -0.031 4.289 4.320 0.000 0.000 0.205 224 K C 1.858 178.461 176.600 0.005 0.000 1.051 224 K CA 1.128 57.417 56.287 0.004 0.000 0.941 224 K CB -0.081 32.423 32.500 0.007 0.000 0.719 224 K HN 0.194 nan 8.250 nan 0.000 0.440 225 A N 1.078 123.902 122.820 0.007 0.000 2.019 225 A HA -0.084 4.236 4.320 0.000 0.000 0.219 225 A C 1.964 179.550 177.584 0.003 0.000 1.164 225 A CA 1.076 53.119 52.037 0.009 0.000 0.644 225 A CB -0.425 18.582 19.000 0.012 0.000 0.805 225 A HN 0.319 nan 8.150 nan 0.000 0.449 226 L N -1.442 119.777 121.223 -0.006 0.000 2.240 226 L HA 0.199 4.539 4.340 0.000 0.000 0.211 226 L C 1.538 178.401 176.870 -0.011 0.000 1.106 226 L CA 0.430 55.261 54.840 -0.016 0.000 0.793 226 L CB -0.846 41.198 42.059 -0.025 0.000 0.927 226 L HN 0.629 nan 8.230 nan 0.000 0.446 227 G N 0.323 109.121 108.800 -0.005 0.000 2.796 227 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 227 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 227 G C -1.866 173.030 174.900 -0.007 0.000 1.381 227 G CA -0.188 44.910 45.100 -0.003 0.000 0.867 227 G HN 0.113 nan 8.290 nan 0.000 0.552 228 P HA -0.021 nan 4.420 nan 0.000 0.221 228 P C 1.306 178.600 177.300 -0.010 0.000 1.150 228 P CA 1.475 64.571 63.100 -0.007 0.000 0.800 228 P CB 0.025 31.723 31.700 -0.004 0.000 0.787 229 K N -0.442 119.951 120.400 -0.012 0.000 2.486 229 K HA 0.087 4.407 4.320 0.000 0.000 0.194 229 K C 1.560 178.145 176.600 -0.026 0.000 1.033 229 K CA 0.878 57.154 56.287 -0.017 0.000 1.004 229 K CB -0.178 32.312 32.500 -0.017 0.000 0.798 229 K HN 0.164 nan 8.250 nan 0.000 0.495 230 G N 1.657 110.442 108.800 -0.026 0.000 4.331 230 G HA2 0.002 3.962 3.960 0.000 0.000 0.299 230 G HA3 0.002 3.962 3.960 0.000 0.000 0.299 230 G C 0.717 175.601 174.900 -0.027 0.000 1.158 230 G CA -0.506 44.573 45.100 -0.034 0.000 0.916 230 G HN 0.204 nan 8.290 nan 0.000 0.553 231 R N -0.930 119.558 120.500 -0.020 0.000 2.307 231 R HA 0.118 4.458 4.340 0.000 0.000 0.199 231 R C 0.086 176.378 176.300 -0.013 0.000 1.000 231 R CA 0.695 56.787 56.100 -0.014 0.000 1.023 231 R CB 0.180 30.474 30.300 -0.010 0.000 0.908 231 R HN -0.001 nan 8.270 nan 0.000 0.473 232 D N 0.782 121.171 120.400 -0.018 0.000 2.398 232 D HA 0.211 4.851 4.640 0.000 0.000 0.210 232 D C 0.319 176.606 176.300 -0.021 0.000 1.094 232 D CA 0.005 53.996 54.000 -0.016 0.000 0.839 232 D CB 0.462 41.253 40.800 -0.015 0.000 0.963 232 D HN 0.214 nan 8.370 nan 0.000 0.506 233 I N 1.510 122.062 120.570 -0.030 0.000 2.441 233 I HA 0.095 4.265 4.170 0.000 0.000 0.287 233 I C 0.758 176.862 176.117 -0.022 0.000 1.049 233 I CA -0.199 61.078 61.300 -0.038 0.000 1.381 233 I CB 0.853 38.818 38.000 -0.058 0.000 1.409 233 I HN -0.348 nan 8.210 nan 0.000 0.523 234 M N 6.526 126.118 119.600 -0.012 0.000 2.250 234 M HA 0.385 4.865 4.480 0.000 0.000 0.344 234 M C -0.444 175.869 176.300 0.021 0.000 1.150 234 M CA -0.030 55.276 55.300 0.010 0.000 1.147 234 M CB 1.053 33.670 32.600 0.028 0.000 1.498 234 M HN 0.396 nan 8.290 nan 0.000 0.461 235 I N 4.196 124.782 120.570 0.026 0.000 2.371 235 I HA 0.275 4.445 4.170 0.000 0.000 0.282 235 I C -0.658 175.486 176.117 0.046 0.000 1.031 235 I CA -0.600 60.721 61.300 0.035 0.000 1.180 235 I CB 0.812 38.821 38.000 0.015 0.000 1.336 235 I HN 0.456 nan 8.210 nan 0.000 0.467 236 I N 5.577 126.203 120.570 0.093 0.000 2.297 236 I HA 0.165 4.335 4.170 0.000 0.000 0.291 236 I C 0.194 176.310 176.117 -0.001 0.000 1.033 236 I CA -0.464 60.861 61.300 0.041 0.000 1.253 236 I CB 0.901 38.928 38.000 0.046 0.000 1.396 236 I HN 0.519 nan 8.210 nan 0.000 0.476 237 C N 6.716 125.995 119.300 -0.035 0.000 2.482 237 C HA 0.212 4.672 4.460 0.000 0.000 0.378 237 C C 0.995 175.931 174.990 -0.090 0.000 1.284 237 C CA -0.911 58.081 59.018 -0.045 0.000 1.826 237 C CB -0.694 27.027 27.740 -0.031 0.000 2.473 237 C HN 0.586 nan 8.230 nan 0.000 0.562 238 K N 3.711 124.048 120.400 -0.106 0.000 2.316 238 K HA 0.325 4.645 4.320 0.000 0.000 0.289 238 K C -0.252 176.266 176.600 -0.138 0.000 1.070 238 K CA -0.096 56.096 56.287 -0.158 0.000 0.928 238 K CB 0.400 32.777 32.500 -0.206 0.000 1.039 238 K HN 0.515 nan 8.250 nan 0.000 0.480 239 I N 4.217 124.720 120.570 -0.112 0.000 2.291 239 I HA 0.040 4.210 4.170 0.000 0.000 0.292 239 I C 0.721 176.794 176.117 -0.073 0.000 1.064 239 I CA 0.360 61.617 61.300 -0.071 0.000 1.269 239 I CB 0.464 38.435 38.000 -0.049 0.000 1.418 239 I HN 0.722 nan 8.210 nan 0.000 0.485 240 E N 4.476 124.642 120.200 -0.057 0.000 2.562 240 E HA 0.091 4.441 4.350 0.000 0.000 0.214 240 E C -0.298 176.364 176.600 0.102 0.000 0.979 240 E CA -0.130 56.257 56.400 -0.021 0.000 1.002 240 E CB 0.563 30.149 29.700 -0.190 0.000 1.048 240 E HN 0.786 nan 8.360 nan 0.000 0.488 241 N N -1.340 117.412 118.700 0.086 0.000 3.039 241 N HA 0.030 4.770 4.740 0.000 0.000 0.257 241 N C 0.506 176.054 175.510 0.064 0.000 1.497 241 N CA -0.716 52.396 53.050 0.103 0.000 0.861 241 N CB 0.196 38.739 38.487 0.095 0.000 1.479 241 N HN -0.042 nan 8.380 nan 0.000 0.547 242 H N -1.940 117.150 119.070 0.033 0.000 2.421 242 H HA -0.024 4.532 4.556 0.000 0.000 0.298 242 H C 1.047 176.387 175.328 0.020 0.000 1.087 242 H CA 1.560 57.622 56.048 0.022 0.000 1.330 242 H CB -0.064 29.708 29.762 0.017 0.000 1.388 242 H HN 0.603 nan 8.280 nan 0.000 0.526 243 Q N 0.570 120.082 119.800 -0.480 0.000 2.079 243 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 243 Q C 2.810 178.744 176.000 -0.111 0.000 0.974 243 Q CA 1.103 56.729 55.803 -0.295 0.000 0.840 243 Q CB -0.211 28.337 28.738 -0.316 0.000 0.898 243 Q HN 0.714 nan 8.270 nan 0.000 0.430 244 G N 0.371 109.123 108.800 -0.080 0.000 2.442 244 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 244 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 244 G C 1.503 176.391 174.900 -0.020 0.000 1.141 244 G CA 0.923 46.002 45.100 -0.035 0.000 0.763 244 G HN 0.208 nan 8.290 nan 0.000 0.554 245 V N 0.311 120.221 119.914 -0.006 0.000 2.453 245 V HA -0.197 3.923 4.120 0.000 0.000 0.247 245 V C 2.849 178.949 176.094 0.011 0.000 1.048 245 V CA 2.065 64.371 62.300 0.010 0.000 1.049 245 V CB -0.535 31.309 31.823 0.035 0.000 0.672 245 V HN 0.412 nan 8.190 nan 0.000 0.457 246 Q N 0.301 120.109 119.800 0.013 0.000 2.046 246 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 246 Q C 1.448 177.449 176.000 0.002 0.000 0.975 246 Q CA 1.381 57.194 55.803 0.016 0.000 0.836 246 Q CB -0.171 28.583 28.738 0.027 0.000 0.896 246 Q HN 0.590 nan 8.270 nan 0.000 0.428 247 N N 0.581 119.275 118.700 -0.009 0.000 2.313 247 N HA -0.000 4.740 4.740 0.000 0.000 0.207 247 N C 1.146 176.649 175.510 -0.010 0.000 1.141 247 N CA 0.105 53.149 53.050 -0.010 0.000 0.830 247 N CB 0.278 38.756 38.487 -0.015 0.000 1.008 247 N HN 0.178 nan 8.380 nan 0.000 0.481 248 I N 1.662 122.227 120.570 -0.009 0.000 2.194 248 I HA -0.301 3.869 4.170 0.000 0.000 0.246 248 I C 1.401 177.511 176.117 -0.011 0.000 1.093 248 I CA 1.677 62.970 61.300 -0.011 0.000 1.355 248 I CB -0.047 37.948 38.000 -0.009 0.000 1.046 248 I HN 0.022 nan 8.210 nan 0.000 0.413 249 D N -0.048 120.346 120.400 -0.009 0.000 2.104 249 D HA -0.182 4.458 4.640 0.000 0.000 0.194 249 D C 2.472 178.766 176.300 -0.010 0.000 0.994 249 D CA 1.968 55.962 54.000 -0.010 0.000 0.830 249 D CB -0.500 40.294 40.800 -0.010 0.000 0.959 249 D HN 0.546 nan 8.370 nan 0.000 0.452 250 S N 0.348 116.042 115.700 -0.009 0.000 2.383 250 S HA -0.094 4.376 4.470 0.000 0.000 0.227 250 S C 2.312 176.907 174.600 -0.008 0.000 1.026 250 S CA 0.515 58.710 58.200 -0.008 0.000 0.981 250 S CB -0.620 62.576 63.200 -0.007 0.000 0.818 250 S HN 0.251 nan 8.310 nan 0.000 0.472 251 I N 1.458 122.022 120.570 -0.010 0.000 2.202 251 I HA -0.110 4.060 4.170 0.000 0.000 0.242 251 I C 2.430 178.540 176.117 -0.011 0.000 1.091 251 I CA 1.285 62.579 61.300 -0.010 0.000 1.368 251 I CB -0.409 37.583 38.000 -0.014 0.000 1.058 251 I HN 0.271 nan 8.210 nan 0.000 0.410 252 I N 0.687 121.249 120.570 -0.013 0.000 2.286 252 I HA -0.296 3.874 4.170 0.000 0.000 0.248 252 I C 2.594 178.706 176.117 -0.009 0.000 1.115 252 I CA 1.373 62.666 61.300 -0.013 0.000 1.392 252 I CB -0.329 37.663 38.000 -0.014 0.000 1.065 252 I HN 0.265 nan 8.210 nan 0.000 0.418 253 E N 1.298 121.493 120.200 -0.008 0.000 2.085 253 E HA -0.252 4.098 4.350 0.000 0.000 0.194 253 E C 1.989 178.587 176.600 -0.003 0.000 0.994 253 E CA 1.634 58.031 56.400 -0.006 0.000 0.801 253 E CB 0.056 29.752 29.700 -0.007 0.000 0.743 253 E HN 0.368 nan 8.360 nan 0.000 0.453 254 E N 0.425 120.622 120.200 -0.004 0.000 2.122 254 E HA 0.013 4.363 4.350 0.000 0.000 0.190 254 E C 1.192 177.791 176.600 -0.001 0.000 0.977 254 E CA 0.774 57.173 56.400 -0.002 0.000 0.820 254 E CB -0.528 29.171 29.700 -0.002 0.000 0.770 254 E HN 0.318 nan 8.360 nan 0.000 0.462 255 S N 1.096 116.795 115.700 -0.002 0.000 2.617 255 S HA 0.101 4.571 4.470 0.000 0.000 0.259 255 S C 0.551 175.151 174.600 0.001 0.000 1.301 255 S CA -0.390 57.809 58.200 -0.001 0.000 0.984 255 S CB 0.898 64.093 63.200 -0.007 0.000 0.954 255 S HN -0.107 nan 8.310 nan 0.000 0.572 256 D N 0.038 120.441 120.400 0.005 0.000 2.398 256 D HA 0.372 5.012 4.640 0.000 0.000 0.210 256 D C 0.712 177.015 176.300 0.005 0.000 1.094 256 D CA 0.648 54.653 54.000 0.008 0.000 0.839 256 D CB 0.583 41.392 40.800 0.016 0.000 0.963 256 D HN 0.808 nan 8.370 nan 0.000 0.506 257 G N 0.188 108.984 108.800 -0.006 0.000 2.320 257 G HA2 0.322 4.282 3.960 0.000 0.000 0.297 257 G HA3 0.322 4.282 3.960 0.000 0.000 0.297 257 G C -1.929 172.944 174.900 -0.045 0.000 1.344 257 G CA -0.720 44.366 45.100 -0.023 0.000 0.851 257 G HN -0.066 nan 8.290 nan 0.000 0.567 258 I N 0.387 120.915 120.570 -0.070 0.000 2.865 258 I HA 0.623 4.793 4.170 0.000 0.000 0.302 258 I C -0.315 175.713 176.117 -0.147 0.000 1.140 258 I CA -0.816 60.428 61.300 -0.092 0.000 1.021 258 I CB 2.083 40.045 38.000 -0.063 0.000 1.233 258 I HN 0.729 nan 8.210 nan 0.000 0.427 259 M N 5.186 124.680 119.600 -0.178 0.000 2.190 259 M HA 0.458 4.939 4.480 0.000 0.000 0.312 259 M C -1.610 174.599 176.300 -0.152 0.000 0.990 259 M CA -0.682 54.484 55.300 -0.223 0.000 0.927 259 M CB 1.699 34.087 32.600 -0.352 0.000 1.571 259 M HN 0.255 nan 8.290 nan 0.000 0.427 260 V N 5.101 124.944 119.914 -0.117 0.000 2.338 260 V HA 0.310 4.430 4.120 0.000 0.000 0.255 260 V C 0.596 176.642 176.094 -0.080 0.000 1.082 260 V CA -0.436 61.816 62.300 -0.079 0.000 0.951 260 V CB 0.223 32.016 31.823 -0.051 0.000 1.102 260 V HN 0.878 nan 8.190 nan 0.000 0.489 261 A N 5.297 128.065 122.820 -0.087 0.000 2.915 261 A HA 0.363 4.683 4.320 0.000 0.000 0.292 261 A C 1.474 179.035 177.584 -0.038 0.000 1.632 261 A CA -0.380 51.610 52.037 -0.078 0.000 1.337 261 A CB -0.268 18.661 19.000 -0.118 0.000 1.111 261 A HN 0.850 nan 8.150 nan 0.000 0.569 262 R N 1.749 122.234 120.500 -0.025 0.000 2.094 262 R HA -0.168 4.172 4.340 0.000 0.000 0.239 262 R C 2.371 178.676 176.300 0.009 0.000 1.137 262 R CA 2.225 58.322 56.100 -0.005 0.000 0.943 262 R CB -0.562 29.736 30.300 -0.004 0.000 0.850 262 R HN 0.678 nan 8.270 nan 0.000 0.433 263 G N 0.681 109.487 108.800 0.010 0.000 2.442 263 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 263 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 263 G C 0.894 175.822 174.900 0.047 0.000 1.141 263 G CA 1.252 46.368 45.100 0.027 0.000 0.763 263 G HN 0.311 nan 8.290 nan 0.000 0.554 264 D N 0.350 120.774 120.400 0.040 0.000 2.123 264 D HA -0.020 4.620 4.640 0.000 0.000 0.200 264 D C 2.622 178.976 176.300 0.089 0.000 0.976 264 D CA 0.426 54.472 54.000 0.078 0.000 0.831 264 D CB 0.014 40.833 40.800 0.031 0.000 0.974 264 D HN 0.288 nan 8.370 nan 0.000 0.469 265 L N 1.006 122.261 121.223 0.054 0.000 2.131 265 L HA -0.066 4.274 4.340 0.000 0.000 0.210 265 L C 2.579 179.487 176.870 0.064 0.000 1.092 265 L CA 1.120 55.996 54.840 0.059 0.000 0.759 265 L CB -0.477 41.603 42.059 0.035 0.000 0.903 265 L HN 0.060 nan 8.230 nan 0.000 0.435 266 G N -0.895 107.938 108.800 0.055 0.000 2.559 266 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 266 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 266 G C 1.530 176.473 174.900 0.071 0.000 1.126 266 G CA 0.440 45.572 45.100 0.052 0.000 0.778 266 G HN 0.196 nan 8.290 nan 0.000 0.543 267 V N 1.309 121.281 119.914 0.098 0.000 2.343 267 V HA -0.140 3.980 4.120 0.000 0.000 0.247 267 V C 2.501 178.662 176.094 0.112 0.000 1.051 267 V CA 2.376 64.760 62.300 0.140 0.000 1.036 267 V CB -0.260 31.663 31.823 0.166 0.000 0.654 267 V HN 0.795 nan 8.190 nan 0.000 0.451 268 E N -0.898 119.347 120.200 0.075 0.000 2.562 268 E HA 0.293 4.643 4.350 0.000 0.000 0.214 268 E C 0.300 176.918 176.600 0.030 0.000 0.979 268 E CA -0.056 56.368 56.400 0.040 0.000 1.002 268 E CB 0.367 30.088 29.700 0.034 0.000 1.048 268 E HN 0.515 nan 8.360 nan 0.000 0.488 269 I N 2.221 122.816 120.570 0.042 0.000 2.436 269 I HA 0.364 4.534 4.170 0.000 0.000 0.289 269 I C -2.484 173.650 176.117 0.028 0.000 1.010 269 I CA -2.988 58.331 61.300 0.031 0.000 1.098 269 I CB 1.806 39.831 38.000 0.042 0.000 1.266 269 I HN -0.230 nan 8.210 nan 0.000 0.434 270 P HA -0.027 nan 4.420 nan 0.000 0.264 270 P C 0.628 177.938 177.300 0.017 0.000 1.183 270 P CA 0.192 63.302 63.100 0.016 0.000 0.763 270 P CB 0.849 32.556 31.700 0.012 0.000 0.807 271 A N 4.915 127.745 122.820 0.016 0.000 1.915 271 A HA -0.280 4.040 4.320 0.000 0.000 0.220 271 A C 1.934 179.526 177.584 0.014 0.000 1.198 271 A CA 2.097 54.143 52.037 0.015 0.000 0.647 271 A CB -1.075 17.932 19.000 0.011 0.000 0.825 271 A HN 0.700 nan 8.150 nan 0.000 0.456 272 E N 0.388 120.596 120.200 0.013 0.000 2.209 272 E HA -0.232 4.118 4.350 0.000 0.000 0.196 272 E C 1.613 178.221 176.600 0.013 0.000 0.993 272 E CA 1.599 58.006 56.400 0.012 0.000 0.819 272 E CB -0.418 29.288 29.700 0.010 0.000 0.745 272 E HN 0.718 nan 8.360 nan 0.000 0.477 273 K N 0.680 121.088 120.400 0.014 0.000 2.186 273 K HA 0.053 4.373 4.320 0.000 0.000 0.202 273 K C 2.345 178.955 176.600 0.017 0.000 1.052 273 K CA 0.844 57.141 56.287 0.015 0.000 0.965 273 K CB 0.073 32.582 32.500 0.016 0.000 0.746 273 K HN -0.018 nan 8.250 nan 0.000 0.457 274 V N 1.554 121.479 119.914 0.019 0.000 2.469 274 V HA -0.220 3.900 4.120 0.000 0.000 0.251 274 V C 2.327 178.430 176.094 0.016 0.000 1.064 274 V CA 1.409 63.720 62.300 0.019 0.000 1.066 274 V CB -0.416 31.418 31.823 0.019 0.000 0.667 274 V HN 0.047 nan 8.190 nan 0.000 0.461 275 V N -0.266 119.658 119.914 0.016 0.000 2.295 275 V HA -0.226 3.894 4.120 0.000 0.000 0.246 275 V C 2.404 178.509 176.094 0.018 0.000 1.049 275 V CA 2.058 64.369 62.300 0.018 0.000 1.024 275 V CB -0.439 31.396 31.823 0.019 0.000 0.648 275 V HN 0.427 nan 8.190 nan 0.000 0.447 276 V N 0.234 120.157 119.914 0.016 0.000 2.427 276 V HA -0.204 3.916 4.120 0.000 0.000 0.248 276 V C 2.666 178.767 176.094 0.012 0.000 1.051 276 V CA 1.774 64.082 62.300 0.013 0.000 1.048 276 V CB -1.098 30.732 31.823 0.011 0.000 0.666 276 V HN 0.551 nan 8.190 nan 0.000 0.456 277 A N -0.641 122.187 122.820 0.013 0.000 1.933 277 A HA -0.303 4.017 4.320 0.000 0.000 0.218 277 A C 2.264 179.853 177.584 0.009 0.000 1.175 277 A CA 2.043 54.088 52.037 0.012 0.000 0.628 277 A CB -0.532 18.478 19.000 0.016 0.000 0.814 277 A HN 0.591 nan 8.150 nan 0.000 0.444 278 Q N -0.073 119.733 119.800 0.010 0.000 2.096 278 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 278 Q C 1.948 177.957 176.000 0.015 0.000 0.982 278 Q CA 2.016 57.824 55.803 0.009 0.000 0.850 278 Q CB -0.142 28.603 28.738 0.012 0.000 0.901 278 Q HN 0.706 nan 8.270 nan 0.000 0.422 279 K N 0.083 120.495 120.400 0.020 0.000 2.026 279 K HA -0.138 4.182 4.320 0.000 0.000 0.208 279 K C 2.129 178.737 176.600 0.013 0.000 1.048 279 K CA 1.604 57.905 56.287 0.023 0.000 0.929 279 K CB -0.174 32.337 32.500 0.018 0.000 0.713 279 K HN 0.277 nan 8.250 nan 0.000 0.439 280 I N 1.353 121.927 120.570 0.007 0.000 2.142 280 I HA -0.294 3.876 4.170 0.000 0.000 0.240 280 I C 2.259 178.376 176.117 0.000 0.000 1.078 280 I CA 1.279 62.579 61.300 0.001 0.000 1.343 280 I CB -0.391 37.609 38.000 0.001 0.000 1.046 280 I HN 0.117 nan 8.210 nan 0.000 0.405 281 L N 0.361 121.584 121.223 0.000 0.000 2.083 281 L HA -0.214 4.126 4.340 0.000 0.000 0.209 281 L C 2.554 179.424 176.870 -0.001 0.000 1.083 281 L CA 1.548 56.385 54.840 -0.005 0.000 0.752 281 L CB -0.613 41.439 42.059 -0.012 0.000 0.899 281 L HN 0.284 nan 8.230 nan 0.000 0.433 282 I N -0.613 119.963 120.570 0.010 0.000 2.202 282 I HA -0.232 3.938 4.170 0.000 0.000 0.242 282 I C 2.651 178.792 176.117 0.040 0.000 1.091 282 I CA 1.079 62.395 61.300 0.026 0.000 1.368 282 I CB -0.197 37.830 38.000 0.045 0.000 1.058 282 I HN 0.153 nan 8.210 nan 0.000 0.410 283 S N 0.574 116.293 115.700 0.031 0.000 2.382 283 S HA -0.172 4.298 4.470 0.000 0.000 0.228 283 S C 1.949 176.552 174.600 0.005 0.000 1.027 283 S CA 1.265 59.476 58.200 0.019 0.000 0.991 283 S CB -0.166 63.025 63.200 -0.015 0.000 0.823 283 S HN 0.352 nan 8.310 nan 0.000 0.469 284 K N 0.209 120.608 120.400 -0.002 0.000 2.097 284 K HA -0.034 4.286 4.320 0.000 0.000 0.205 284 K C 2.289 178.885 176.600 -0.007 0.000 1.050 284 K CA 1.208 57.490 56.287 -0.009 0.000 0.938 284 K CB -0.306 32.188 32.500 -0.010 0.000 0.718 284 K HN 0.337 nan 8.250 nan 0.000 0.442 285 C N 0.944 120.243 119.300 -0.001 0.000 2.440 285 C HA -0.046 4.414 4.460 0.000 0.000 0.278 285 C C 2.199 177.190 174.990 0.002 0.000 1.295 285 C CA 0.630 59.646 59.018 -0.004 0.000 1.738 285 C CB -1.188 26.548 27.740 -0.007 0.000 1.987 285 C HN 0.536 nan 8.230 nan 0.000 0.492 286 N N 0.629 119.344 118.700 0.025 0.000 2.043 286 N HA -0.149 4.591 4.740 0.000 0.000 0.193 286 N C 1.562 177.072 175.510 -0.000 0.000 1.037 286 N CA 1.486 54.564 53.050 0.046 0.000 0.851 286 N CB -0.153 38.420 38.487 0.142 0.000 1.027 286 N HN 0.293 nan 8.380 nan 0.000 0.422 287 V N 1.299 121.204 119.914 -0.015 0.000 2.407 287 V HA -0.185 3.935 4.120 0.000 0.000 0.248 287 V C 2.280 178.343 176.094 -0.052 0.000 1.055 287 V CA 1.807 64.078 62.300 -0.048 0.000 1.049 287 V CB -0.802 30.997 31.823 -0.041 0.000 0.662 287 V HN 0.359 nan 8.190 nan 0.000 0.455 288 A N -0.433 122.369 122.820 -0.031 0.000 2.014 288 A HA 0.268 4.588 4.320 0.000 0.000 0.218 288 A C 2.043 179.612 177.584 -0.026 0.000 1.163 288 A CA 1.344 53.367 52.037 -0.024 0.000 0.652 288 A CB -0.595 18.396 19.000 -0.015 0.000 0.808 288 A HN 1.349 nan 8.150 nan 0.000 0.449 289 G N -1.084 107.696 108.800 -0.033 0.000 2.142 289 G HA2 -0.207 3.753 3.960 0.000 0.000 0.225 289 G HA3 -0.207 3.753 3.960 0.000 0.000 0.225 289 G C -0.088 174.806 174.900 -0.010 0.000 1.015 289 G CA 0.430 45.511 45.100 -0.030 0.000 0.716 289 G HN 0.599 nan 8.290 nan 0.000 0.508 290 K N 0.825 121.219 120.400 -0.009 0.000 2.316 290 K HA 0.526 4.846 4.320 0.000 0.000 0.251 290 K C -2.461 174.133 176.600 -0.009 0.000 0.934 290 K CA -2.202 54.081 56.287 -0.005 0.000 0.802 290 K CB 2.753 35.249 32.500 -0.006 0.000 1.171 290 K HN 0.003 nan 8.250 nan 0.000 0.426 291 P HA -0.052 nan 4.420 nan 0.000 0.266 291 P C -0.825 176.455 177.300 -0.034 0.000 1.195 291 P CA -0.173 62.917 63.100 -0.016 0.000 0.768 291 P CB 0.841 32.537 31.700 -0.007 0.000 0.838 292 V N 4.937 124.827 119.914 -0.039 0.000 2.638 292 V HA 0.479 4.599 4.120 0.000 0.000 0.306 292 V C -0.568 175.483 176.094 -0.072 0.000 1.052 292 V CA -1.028 61.238 62.300 -0.056 0.000 0.885 292 V CB 1.530 33.334 31.823 -0.032 0.000 0.999 292 V HN 0.306 nan 8.190 nan 0.000 0.424 293 I N 6.382 126.883 120.570 -0.114 0.000 2.378 293 I HA 0.399 4.569 4.170 0.000 0.000 0.291 293 I C -0.060 175.992 176.117 -0.108 0.000 0.992 293 I CA -0.396 60.828 61.300 -0.128 0.000 1.154 293 I CB 1.552 39.413 38.000 -0.230 0.000 1.315 293 I HN 0.635 nan 8.210 nan 0.000 0.448 294 C N 5.970 125.225 119.300 -0.073 0.000 2.373 294 C HA 0.620 5.080 4.460 0.000 0.000 0.354 294 C C 1.368 176.320 174.990 -0.063 0.000 1.249 294 C CA -0.130 58.855 59.018 -0.055 0.000 1.784 294 C CB -0.425 27.294 27.740 -0.035 0.000 2.408 294 C HN 0.969 nan 8.230 nan 0.000 0.542 295 A N 4.353 127.131 122.820 -0.070 0.000 1.984 295 A HA 0.309 4.629 4.320 0.000 0.000 0.203 295 A C 1.073 178.636 177.584 -0.036 0.000 1.292 295 A CA 0.952 52.949 52.037 -0.067 0.000 0.782 295 A CB -0.441 18.493 19.000 -0.110 0.000 0.924 295 A HN 0.867 nan 8.150 nan 0.000 0.475 296 T N -2.934 111.603 114.554 -0.028 0.000 2.952 296 T HA 0.490 4.840 4.350 0.000 0.000 0.286 296 T C -0.302 174.395 174.700 -0.005 0.000 1.024 296 T CA -0.268 61.826 62.100 -0.010 0.000 1.029 296 T CB 1.062 69.926 68.868 -0.005 0.000 1.094 296 T HN 0.401 nan 8.240 nan 0.000 0.515 297 Q N 0.396 120.198 119.800 0.002 0.000 2.439 297 Q HA -0.136 4.204 4.340 0.000 0.000 0.325 297 Q C -0.633 175.363 176.000 -0.007 0.000 1.372 297 Q CA 0.388 56.192 55.803 0.001 0.000 0.909 297 Q CB -1.419 27.322 28.738 0.004 0.000 1.167 297 Q HN 0.609 nan 8.270 nan 0.000 0.418 298 M N 0.819 120.414 119.600 -0.010 0.000 2.180 298 M HA 0.255 4.735 4.480 0.000 0.000 0.350 298 M C 0.766 177.050 176.300 -0.027 0.000 1.125 298 M CA -0.387 54.902 55.300 -0.018 0.000 1.031 298 M CB 1.171 33.762 32.600 -0.015 0.000 1.623 298 M HN 0.457 nan 8.290 nan 0.000 0.451 299 L N 1.788 122.983 121.223 -0.046 0.000 3.858 299 L HA -0.314 4.026 4.340 0.000 0.000 0.425 299 L C 1.480 178.320 176.870 -0.050 0.000 1.177 299 L CA 0.305 55.100 54.840 -0.074 0.000 0.943 299 L CB -1.505 40.501 42.059 -0.088 0.000 1.861 299 L HN 0.799 nan 8.230 nan 0.000 0.985 300 E N 0.888 121.070 120.200 -0.030 0.000 2.108 300 E HA -0.336 4.014 4.350 0.000 0.000 0.203 300 E C 1.979 178.578 176.600 -0.001 0.000 1.022 300 E CA 2.232 58.626 56.400 -0.010 0.000 0.823 300 E CB 0.045 29.744 29.700 -0.002 0.000 0.744 300 E HN 0.815 nan 8.360 nan 0.000 0.456 301 S N -0.252 115.443 115.700 -0.008 0.000 2.447 301 S HA -0.075 4.395 4.470 0.000 0.000 0.233 301 S C 1.789 176.401 174.600 0.021 0.000 1.006 301 S CA 0.648 58.857 58.200 0.014 0.000 0.957 301 S CB -0.130 63.069 63.200 -0.001 0.000 0.773 301 S HN 0.242 nan 8.310 nan 0.000 0.507 302 M N 1.759 121.349 119.600 -0.016 0.000 2.722 302 M HA 0.012 4.492 4.480 0.000 0.000 0.238 302 M C 1.341 177.679 176.300 0.063 0.000 1.098 302 M CA 0.574 55.877 55.300 0.004 0.000 1.062 302 M CB -0.725 31.849 32.600 -0.044 0.000 1.573 302 M HN 0.401 nan 8.290 nan 0.000 0.531 303 T N -0.898 113.651 114.554 -0.009 0.000 2.857 303 T HA -0.121 4.229 4.350 0.000 0.000 0.266 303 T C 0.783 175.240 174.700 -0.405 0.000 1.048 303 T CA 1.383 63.370 62.100 -0.188 0.000 1.139 303 T CB -0.006 68.748 68.868 -0.191 0.000 0.874 303 T HN 0.420 nan 8.240 nan 0.000 0.455 304 Y N 0.230 120.618 120.300 0.146 0.000 2.499 304 Y HA 0.400 4.950 4.550 0.000 0.000 0.253 304 Y C 0.362 176.437 175.900 0.291 0.000 1.105 304 Y CA -1.048 57.155 58.100 0.172 0.000 1.240 304 Y CB 0.308 38.816 38.460 0.079 0.000 1.289 304 Y HN 0.101 nan 8.280 nan 0.000 0.534 305 N N 2.399 121.278 118.700 0.298 0.000 2.361 305 N HA 0.190 4.930 4.740 0.000 0.000 0.302 305 N C -2.133 173.263 175.510 -0.190 0.000 1.074 305 N CA -1.762 51.360 53.050 0.120 0.000 0.850 305 N CB 1.672 40.186 38.487 0.045 0.000 1.228 305 N HN -0.178 nan 8.380 nan 0.000 0.491 306 P HA -0.058 nan 4.420 nan 0.000 0.226 306 P C -0.472 176.609 177.300 -0.365 0.000 1.153 306 P CA 1.035 63.611 63.100 -0.872 0.000 0.777 306 P CB 0.599 31.920 31.700 -0.631 0.000 0.794 307 R N 0.151 120.526 120.500 -0.208 0.000 2.744 307 R HA 0.493 4.833 4.340 0.000 0.000 0.279 307 R C -2.540 173.657 176.300 -0.172 0.000 0.977 307 R CA -2.148 53.871 56.100 -0.135 0.000 0.906 307 R CB 2.027 32.297 30.300 -0.049 0.000 1.197 307 R HN 0.004 nan 8.270 nan 0.000 0.463 308 P HA 0.114 nan 4.420 nan 0.000 0.281 308 P C -0.532 176.664 177.300 -0.173 0.000 1.281 308 P CA -0.418 62.527 63.100 -0.259 0.000 0.811 308 P CB 0.838 32.274 31.700 -0.440 0.000 1.154 309 T N -3.092 111.390 114.554 -0.121 0.000 2.847 309 T HA 0.277 4.627 4.350 0.000 0.000 0.279 309 T C 1.353 176.013 174.700 -0.067 0.000 0.984 309 T CA -0.497 61.560 62.100 -0.071 0.000 0.988 309 T CB 1.014 69.856 68.868 -0.043 0.000 1.040 309 T HN 0.391 nan 8.240 nan 0.000 0.528 310 R N 0.725 121.205 120.500 -0.033 0.000 2.091 310 R HA -0.039 4.301 4.340 0.000 0.000 0.238 310 R C 2.481 178.775 176.300 -0.011 0.000 1.136 310 R CA 1.778 57.870 56.100 -0.013 0.000 0.959 310 R CB -1.114 29.188 30.300 0.002 0.000 0.856 310 R HN 0.814 nan 8.270 nan 0.000 0.437 311 A N 0.624 123.436 122.820 -0.012 0.000 1.933 311 A HA -0.163 4.157 4.320 0.000 0.000 0.218 311 A C 1.909 179.484 177.584 -0.015 0.000 1.175 311 A CA 1.669 53.702 52.037 -0.006 0.000 0.628 311 A CB -0.427 18.571 19.000 -0.004 0.000 0.814 311 A HN 0.563 nan 8.150 nan 0.000 0.444 312 E N -0.440 119.737 120.200 -0.038 0.000 2.106 312 E HA -0.094 4.256 4.350 0.000 0.000 0.192 312 E C 1.944 178.508 176.600 -0.059 0.000 0.984 312 E CA 1.091 57.459 56.400 -0.054 0.000 0.806 312 E CB -0.204 29.445 29.700 -0.085 0.000 0.750 312 E HN 0.408 nan 8.360 nan 0.000 0.458 313 V N 1.461 121.337 119.914 -0.064 0.000 2.295 313 V HA -0.275 3.845 4.120 0.000 0.000 0.246 313 V C 2.549 178.648 176.094 0.008 0.000 1.049 313 V CA 2.081 64.360 62.300 -0.034 0.000 1.024 313 V CB -0.607 31.214 31.823 -0.003 0.000 0.648 313 V HN 0.379 nan 8.190 nan 0.000 0.447 314 S N 0.167 115.881 115.700 0.023 0.000 2.399 314 S HA -0.267 4.203 4.470 0.000 0.000 0.231 314 S C 1.762 176.390 174.600 0.047 0.000 1.022 314 S CA 1.728 59.961 58.200 0.054 0.000 0.983 314 S CB -0.581 62.655 63.200 0.061 0.000 0.803 314 S HN 0.644 nan 8.310 nan 0.000 0.480 315 D N 1.337 121.750 120.400 0.021 0.000 2.117 315 D HA -0.086 4.554 4.640 0.000 0.000 0.197 315 D C 1.792 178.092 176.300 0.001 0.000 0.987 315 D CA 1.284 55.294 54.000 0.015 0.000 0.829 315 D CB -0.330 40.471 40.800 0.001 0.000 0.961 315 D HN 0.308 nan 8.370 nan 0.000 0.460 316 V N 0.578 120.482 119.914 -0.017 0.000 2.358 316 V HA -0.153 3.967 4.120 0.000 0.000 0.246 316 V C 2.570 178.616 176.094 -0.080 0.000 1.047 316 V CA 1.668 63.945 62.300 -0.038 0.000 1.035 316 V CB -0.875 30.929 31.823 -0.032 0.000 0.658 316 V HN 0.339 nan 8.190 nan 0.000 0.452 317 A N 0.444 123.212 122.820 -0.085 0.000 1.877 317 A HA -0.223 4.097 4.320 0.000 0.000 0.216 317 A C 2.039 179.446 177.584 -0.296 0.000 1.186 317 A CA 1.974 53.870 52.037 -0.235 0.000 0.620 317 A CB -0.655 18.286 19.000 -0.098 0.000 0.822 317 A HN 0.595 nan 8.150 nan 0.000 0.443 318 N N 0.249 118.968 118.700 0.033 0.000 2.381 318 N HA -0.048 4.692 4.740 0.000 0.000 0.182 318 N C 1.779 177.353 175.510 0.107 0.000 1.025 318 N CA 1.142 54.318 53.050 0.210 0.000 0.888 318 N CB -0.320 38.293 38.487 0.209 0.000 0.965 318 N HN 0.505 nan 8.380 nan 0.000 0.438 319 A N 0.680 123.507 122.820 0.011 0.000 1.930 319 A HA -0.040 4.280 4.320 0.000 0.000 0.217 319 A C 2.465 180.043 177.584 -0.009 0.000 1.175 319 A CA 0.957 52.998 52.037 0.006 0.000 0.627 319 A CB -0.485 18.503 19.000 -0.021 0.000 0.815 319 A HN 0.085 nan 8.150 nan 0.000 0.443 320 V N -1.141 118.710 119.914 -0.106 0.000 2.379 320 V HA -0.179 3.941 4.120 0.000 0.000 0.245 320 V C 2.262 178.337 176.094 -0.031 0.000 1.044 320 V CA 1.712 63.923 62.300 -0.149 0.000 1.036 320 V CB -1.000 30.637 31.823 -0.310 0.000 0.664 320 V HN 0.525 nan 8.190 nan 0.000 0.453 321 F N 1.032 121.031 119.950 0.080 0.000 2.216 321 F HA -0.103 4.424 4.527 0.000 0.000 0.300 321 F C 2.194 178.096 175.800 0.170 0.000 1.085 321 F CA 1.143 59.217 58.000 0.124 0.000 1.326 321 F CB -1.257 37.799 39.000 0.094 0.000 1.027 321 F HN 0.253 nan 8.300 nan 0.000 0.497 322 N N -0.858 118.018 118.700 0.294 0.000 2.244 322 N HA -0.010 4.730 4.740 0.000 0.000 0.183 322 N C 1.473 177.150 175.510 0.277 0.000 1.016 322 N CA 0.906 54.086 53.050 0.216 0.000 0.866 322 N CB -0.154 38.410 38.487 0.129 0.000 0.980 322 N HN 0.377 nan 8.380 nan 0.000 0.430 323 G N -0.262 108.692 108.800 0.257 0.000 2.173 323 G HA2 -0.115 3.845 3.960 0.000 0.000 0.142 323 G HA3 -0.115 3.845 3.960 0.000 0.000 0.142 323 G C -0.009 174.934 174.900 0.072 0.000 1.019 323 G CA -0.132 45.110 45.100 0.237 0.000 0.699 323 G HN 0.466 nan 8.290 nan 0.000 0.495 324 A N 0.077 122.920 122.820 0.038 0.000 2.540 324 A HA 0.511 4.831 4.320 0.000 0.000 0.239 324 A C 1.050 178.614 177.584 -0.033 0.000 1.061 324 A CA 1.339 53.374 52.037 -0.003 0.000 0.758 324 A CB 0.198 19.188 19.000 -0.016 0.000 0.991 324 A HN 0.293 nan 8.150 nan 0.000 0.502 325 D N 0.024 120.403 120.400 -0.034 0.000 2.120 325 D HA 0.054 4.694 4.640 0.000 0.000 0.202 325 D C 0.129 176.405 176.300 -0.040 0.000 0.972 325 D CA 1.439 55.416 54.000 -0.039 0.000 0.837 325 D CB 0.093 40.876 40.800 -0.029 0.000 0.989 325 D HN 0.608 nan 8.370 nan 0.000 0.469 326 C N -0.048 119.229 119.300 -0.040 0.000 2.779 326 C HA 0.751 5.211 4.460 0.000 0.000 0.314 326 C C -0.396 174.569 174.990 -0.041 0.000 1.231 326 C CA -1.193 57.804 59.018 -0.035 0.000 1.652 326 C CB 1.559 29.284 27.740 -0.024 0.000 2.198 326 C HN 0.107 nan 8.230 nan 0.000 0.483 327 V N 0.186 120.081 119.914 -0.032 0.000 2.769 327 V HA 0.761 4.881 4.120 0.000 0.000 0.312 327 V C -0.649 175.436 176.094 -0.015 0.000 1.061 327 V CA -0.582 61.700 62.300 -0.030 0.000 0.931 327 V CB 1.664 33.467 31.823 -0.032 0.000 1.010 327 V HN 1.011 nan 8.190 nan 0.000 0.433 328 M N 3.775 123.367 119.600 -0.013 0.000 2.602 328 M HA 0.719 5.199 4.480 0.000 0.000 0.312 328 M C -2.042 174.267 176.300 0.014 0.000 1.181 328 M CA -0.849 54.456 55.300 0.009 0.000 0.910 328 M CB 2.373 34.976 32.600 0.005 0.000 1.723 328 M HN 0.744 nan 8.290 nan 0.000 0.459 329 L N 1.850 123.092 121.223 0.031 0.000 2.362 329 L HA 0.482 4.822 4.340 0.000 0.000 0.275 329 L C -0.164 176.732 176.870 0.043 0.000 0.998 329 L CA -0.284 54.573 54.840 0.029 0.000 0.820 329 L CB 2.231 44.306 42.059 0.027 0.000 1.270 329 L HN 0.812 nan 8.230 nan 0.000 0.415 330 S N 1.157 116.880 115.700 0.037 0.000 2.910 330 S HA 0.139 4.609 4.470 0.000 0.000 0.167 330 S C 1.564 176.188 174.600 0.040 0.000 0.681 330 S CA 0.460 58.691 58.200 0.050 0.000 0.828 330 S CB -0.124 63.106 63.200 0.050 0.000 0.739 330 S HN 0.867 nan 8.310 nan 0.000 0.611 331 G N 1.199 110.015 108.800 0.027 0.000 2.471 331 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 331 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 331 G C 1.012 175.899 174.900 -0.022 0.000 1.125 331 G CA 0.817 45.922 45.100 0.008 0.000 0.775 331 G HN 0.448 nan 8.290 nan 0.000 0.548 332 E N 0.298 120.489 120.200 -0.015 0.000 2.160 332 E HA -0.090 4.260 4.350 0.000 0.000 0.195 332 E C 2.764 179.353 176.600 -0.017 0.000 0.991 332 E CA 1.764 58.150 56.400 -0.025 0.000 0.810 332 E CB -0.271 29.425 29.700 -0.005 0.000 0.742 332 E HN 0.599 nan 8.360 nan 0.000 0.466 333 T N -3.079 111.477 114.554 0.003 0.000 3.023 333 T HA 0.374 4.724 4.350 0.000 0.000 0.249 333 T C 1.976 176.684 174.700 0.014 0.000 1.050 333 T CA 0.283 62.390 62.100 0.012 0.000 1.088 333 T CB 0.066 68.951 68.868 0.029 0.000 0.946 333 T HN 0.120 nan 8.240 nan 0.000 0.480 334 A N 2.595 125.429 122.820 0.023 0.000 1.872 334 A HA 0.157 4.477 4.320 0.000 0.000 0.214 334 A C 1.950 179.544 177.584 0.017 0.000 1.187 334 A CA 1.035 53.097 52.037 0.041 0.000 0.614 334 A CB -0.225 18.812 19.000 0.061 0.000 0.826 334 A HN 0.527 nan 8.150 nan 0.000 0.442 335 K N -0.980 119.408 120.400 -0.019 0.000 2.564 335 K HA 0.258 4.578 4.320 0.000 0.000 0.201 335 K C 0.543 177.064 176.600 -0.132 0.000 1.086 335 K CA 0.151 56.410 56.287 -0.045 0.000 1.062 335 K CB 1.105 33.592 32.500 -0.022 0.000 0.849 335 K HN 0.358 nan 8.250 nan 0.000 0.529 336 G N 0.989 109.699 108.800 -0.150 0.000 2.599 336 G HA2 0.017 3.977 3.960 0.000 0.000 0.264 336 G HA3 0.017 3.977 3.960 0.000 0.000 0.264 336 G C 0.234 174.963 174.900 -0.284 0.000 1.200 336 G CA -0.288 44.658 45.100 -0.257 0.000 0.896 336 G HN 0.080 nan 8.290 nan 0.000 0.536 337 K N -1.026 119.127 120.400 -0.412 0.000 2.356 337 K HA 0.121 4.441 4.320 0.000 0.000 0.195 337 K C -0.337 175.822 176.600 -0.736 0.000 1.037 337 K CA 0.385 56.342 56.287 -0.550 0.000 1.014 337 K CB 0.114 32.225 32.500 -0.647 0.000 0.815 337 K HN 0.504 nan 8.250 nan 0.000 0.507 338 Y N -0.343 119.915 120.300 -0.070 0.000 2.473 338 Y HA 0.282 4.832 4.550 0.000 0.000 0.345 338 Y C -2.259 173.628 175.900 -0.022 0.000 0.932 338 Y CA -2.401 55.682 58.100 -0.028 0.000 1.124 338 Y CB 1.140 39.592 38.460 -0.013 0.000 1.162 338 Y HN 0.070 nan 8.280 nan 0.000 0.629 339 P HA -0.198 nan 4.420 nan 0.000 0.215 339 P C 1.204 178.541 177.300 0.062 0.000 1.163 339 P CA 1.780 64.903 63.100 0.039 0.000 0.894 339 P CB 0.468 32.174 31.700 0.011 0.000 0.791 340 N N -0.670 118.070 118.700 0.068 0.000 2.142 340 N HA -0.124 4.616 4.740 0.000 0.000 0.186 340 N C 1.603 177.160 175.510 0.079 0.000 1.023 340 N CA 1.184 54.272 53.050 0.063 0.000 0.852 340 N CB -0.653 37.867 38.487 0.054 0.000 0.998 340 N HN 0.213 nan 8.380 nan 0.000 0.424 341 E N 0.432 120.701 120.200 0.115 0.000 2.110 341 E HA -0.060 4.290 4.350 0.000 0.000 0.193 341 E C 2.090 178.768 176.600 0.129 0.000 0.988 341 E CA 0.459 56.928 56.400 0.115 0.000 0.804 341 E CB -0.199 29.572 29.700 0.118 0.000 0.745 341 E HN 0.130 nan 8.360 nan 0.000 0.458 342 V N 0.034 120.017 119.914 0.115 0.000 2.379 342 V HA -0.192 3.928 4.120 0.000 0.000 0.245 342 V C 2.211 178.361 176.094 0.094 0.000 1.044 342 V CA 1.214 63.569 62.300 0.092 0.000 1.036 342 V CB -0.570 31.287 31.823 0.056 0.000 0.664 342 V HN 0.120 nan 8.190 nan 0.000 0.453 343 V N -0.042 119.915 119.914 0.072 0.000 2.343 343 V HA -0.322 3.798 4.120 0.000 0.000 0.247 343 V C 2.519 178.647 176.094 0.057 0.000 1.051 343 V CA 2.101 64.434 62.300 0.055 0.000 1.036 343 V CB -0.867 30.980 31.823 0.040 0.000 0.654 343 V HN 0.556 nan 8.190 nan 0.000 0.451 344 Q N -1.319 118.517 119.800 0.059 0.000 2.084 344 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 344 Q C 2.256 178.277 176.000 0.034 0.000 0.978 344 Q CA 2.146 57.967 55.803 0.031 0.000 0.844 344 Q CB -0.307 28.441 28.738 0.016 0.000 0.898 344 Q HN 0.705 nan 8.270 nan 0.000 0.426 345 Y N 0.739 121.028 120.300 -0.018 0.000 2.181 345 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 345 Y C 2.243 178.126 175.900 -0.029 0.000 1.146 345 Y CA 1.509 59.594 58.100 -0.026 0.000 1.164 345 Y CB -0.181 38.261 38.460 -0.029 0.000 0.982 345 Y HN 0.084 nan 8.280 nan 0.000 0.515 346 M N -0.686 119.037 119.600 0.204 0.000 2.086 346 M HA -0.189 4.291 4.480 0.000 0.000 0.261 346 M C 2.268 178.595 176.300 0.046 0.000 1.067 346 M CA 2.127 57.489 55.300 0.103 0.000 1.116 346 M CB -0.253 32.378 32.600 0.051 0.000 1.348 346 M HN 0.257 nan 8.290 nan 0.000 0.407 347 A N 0.241 123.075 122.820 0.023 0.000 1.902 347 A HA -0.218 4.102 4.320 0.000 0.000 0.217 347 A C 2.187 179.751 177.584 -0.033 0.000 1.181 347 A CA 1.946 53.972 52.037 -0.017 0.000 0.623 347 A CB -0.813 18.175 19.000 -0.021 0.000 0.818 347 A HN 0.622 nan 8.150 nan 0.000 0.443 348 R N -0.363 120.115 120.500 -0.036 0.000 2.096 348 R HA -0.075 4.265 4.340 0.000 0.000 0.235 348 R C 1.882 178.156 176.300 -0.043 0.000 1.127 348 R CA 1.669 57.725 56.100 -0.073 0.000 0.968 348 R CB -0.353 29.843 30.300 -0.173 0.000 0.861 348 R HN 0.597 nan 8.270 nan 0.000 0.440 349 I N -0.329 120.247 120.570 0.011 0.000 2.315 349 I HA -0.304 3.866 4.170 0.000 0.000 0.248 349 I C 2.301 178.384 176.117 -0.057 0.000 1.117 349 I CA 0.750 62.059 61.300 0.015 0.000 1.404 349 I CB -0.212 37.830 38.000 0.071 0.000 1.071 349 I HN 0.298 nan 8.210 nan 0.000 0.419 350 C N 0.396 119.657 119.300 -0.065 0.000 2.440 350 C HA -0.104 4.356 4.460 0.000 0.000 0.278 350 C C 2.727 177.658 174.990 -0.098 0.000 1.295 350 C CA 0.378 59.333 59.018 -0.105 0.000 1.738 350 C CB -0.845 26.841 27.740 -0.091 0.000 1.987 350 C HN 0.487 nan 8.230 nan 0.000 0.492 351 L N 0.943 122.123 121.223 -0.072 0.000 2.027 351 L HA -0.143 4.197 4.340 0.000 0.000 0.206 351 L C 2.757 179.611 176.870 -0.026 0.000 1.074 351 L CA 2.005 56.813 54.840 -0.054 0.000 0.745 351 L CB -0.534 41.497 42.059 -0.047 0.000 0.898 351 L HN 0.307 nan 8.230 nan 0.000 0.433 352 E N 0.251 120.434 120.200 -0.028 0.000 2.077 352 E HA -0.196 4.154 4.350 0.000 0.000 0.193 352 E C 1.963 178.576 176.600 0.021 0.000 0.989 352 E CA 1.619 58.019 56.400 0.000 0.000 0.800 352 E CB -0.131 29.567 29.700 -0.003 0.000 0.746 352 E HN 0.457 nan 8.360 nan 0.000 0.452 353 A N 0.552 123.331 122.820 -0.070 0.000 1.902 353 A HA -0.255 4.065 4.320 0.000 0.000 0.217 353 A C 2.254 179.821 177.584 -0.029 0.000 1.181 353 A CA 1.844 53.753 52.037 -0.212 0.000 0.623 353 A CB -0.758 17.869 19.000 -0.622 0.000 0.818 353 A HN 0.462 nan 8.150 nan 0.000 0.443 354 Q N 0.467 120.251 119.800 -0.026 0.000 2.084 354 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 354 Q C 2.186 178.265 176.000 0.132 0.000 0.978 354 Q CA 2.320 58.153 55.803 0.049 0.000 0.844 354 Q CB -0.259 28.488 28.738 0.016 0.000 0.898 354 Q HN 0.778 nan 8.270 nan 0.000 0.426 355 S N -0.340 115.432 115.700 0.121 0.000 2.400 355 S HA -0.133 4.337 4.470 0.000 0.000 0.232 355 S C 1.846 176.568 174.600 0.203 0.000 1.025 355 S CA 1.066 59.350 58.200 0.141 0.000 0.993 355 S CB -0.306 62.954 63.200 0.100 0.000 0.808 355 S HN 0.477 nan 8.310 nan 0.000 0.478 356 A N 0.366 123.341 122.820 0.259 0.000 2.195 356 A HA 0.500 4.820 4.320 0.000 0.000 0.210 356 A C 0.900 178.720 177.584 0.393 0.000 1.165 356 A CA -0.306 51.920 52.037 0.315 0.000 0.806 356 A CB -0.245 18.945 19.000 0.318 0.000 0.847 356 A HN 0.551 nan 8.150 nan 0.000 0.482 357 L N 1.408 122.865 121.223 0.391 0.000 2.410 357 L HA 0.095 4.435 4.340 0.000 0.000 0.273 357 L C -0.230 176.745 176.870 0.175 0.000 1.144 357 L CA -0.402 54.642 54.840 0.341 0.000 0.863 357 L CB 0.429 42.668 42.059 0.300 0.000 1.140 357 L HN 0.244 nan 8.230 nan 0.000 0.463 358 N N 3.848 122.585 118.700 0.062 0.000 2.602 358 N HA 0.059 4.799 4.740 0.000 0.000 0.238 358 N C 0.650 176.238 175.510 0.131 0.000 1.084 358 N CA -0.037 52.886 53.050 -0.211 0.000 0.952 358 N CB 0.623 38.871 38.487 -0.399 0.000 1.244 358 N HN 0.560 nan 8.380 nan 0.000 0.512 359 E N 1.424 121.731 120.200 0.179 0.000 2.274 359 E HA -0.206 4.144 4.350 0.000 0.000 0.194 359 E C 0.459 177.275 176.600 0.359 0.000 0.996 359 E CA 0.576 57.148 56.400 0.285 0.000 0.840 359 E CB 0.012 29.830 29.700 0.197 0.000 0.772 359 E HN 0.663 nan 8.360 nan 0.000 0.491 360 Y N 0.816 121.231 120.300 0.191 0.000 2.421 360 Y HA -0.191 4.359 4.550 0.000 0.000 0.292 360 Y C 1.937 177.887 175.900 0.084 0.000 1.136 360 Y CA 0.720 58.843 58.100 0.040 0.000 1.255 360 Y CB 0.147 38.567 38.460 -0.067 0.000 0.991 360 Y HN -0.167 nan 8.280 nan 0.000 0.552 361 V N -0.587 119.421 119.914 0.156 0.000 2.358 361 V HA -0.279 3.841 4.120 0.000 0.000 0.246 361 V C 1.990 178.061 176.094 -0.039 0.000 1.047 361 V CA 1.935 64.257 62.300 0.036 0.000 1.035 361 V CB -0.834 30.996 31.823 0.012 0.000 0.658 361 V HN 0.314 nan 8.190 nan 0.000 0.452 362 F N -0.555 119.385 119.950 -0.017 0.000 2.102 362 F HA -0.171 4.356 4.527 0.000 0.000 0.298 362 F C 2.187 177.960 175.800 -0.044 0.000 1.105 362 F CA 2.224 60.216 58.000 -0.013 0.000 1.239 362 F CB -0.758 38.268 39.000 0.044 0.000 0.991 362 F HN 0.172 nan 8.300 nan 0.000 0.474 363 F N 1.131 121.096 119.950 0.025 0.000 2.069 363 F HA -0.281 4.246 4.527 0.000 0.000 0.298 363 F C 2.414 178.080 175.800 -0.222 0.000 1.113 363 F CA 2.074 60.010 58.000 -0.107 0.000 1.214 363 F CB -1.036 37.762 39.000 -0.335 0.000 0.978 363 F HN -0.030 nan 8.300 nan 0.000 0.474 364 N N -0.364 117.936 118.700 -0.666 0.000 2.120 364 N HA -0.180 4.560 4.740 0.000 0.000 0.188 364 N C 1.936 177.222 175.510 -0.372 0.000 1.024 364 N CA 1.568 54.242 53.050 -0.628 0.000 0.852 364 N CB -0.115 38.118 38.487 -0.423 0.000 1.003 364 N HN 0.318 nan 8.380 nan 0.000 0.424 365 S N 0.830 116.374 115.700 -0.259 0.000 2.368 365 S HA -0.052 4.418 4.470 0.000 0.000 0.224 365 S C 1.994 176.487 174.600 -0.178 0.000 1.029 365 S CA 0.653 58.736 58.200 -0.196 0.000 0.988 365 S CB -0.067 63.010 63.200 -0.205 0.000 0.838 365 S HN 0.247 nan 8.310 nan 0.000 0.462 366 I N 1.363 121.827 120.570 -0.177 0.000 2.315 366 I HA -0.110 4.060 4.170 0.000 0.000 0.248 366 I C 2.376 178.409 176.117 -0.139 0.000 1.117 366 I CA 1.113 62.314 61.300 -0.165 0.000 1.404 366 I CB -0.127 37.738 38.000 -0.225 0.000 1.071 366 I HN 0.145 nan 8.210 nan 0.000 0.419 367 K N 0.717 120.984 120.400 -0.221 0.000 2.026 367 K HA -0.204 4.116 4.320 0.000 0.000 0.208 367 K C 2.101 178.613 176.600 -0.147 0.000 1.048 367 K CA 1.490 57.649 56.287 -0.214 0.000 0.929 367 K CB -0.003 32.163 32.500 -0.558 0.000 0.713 367 K HN 0.212 nan 8.250 nan 0.000 0.439 368 K N 0.400 120.702 120.400 -0.163 0.000 2.147 368 K HA -0.098 4.222 4.320 0.000 0.000 0.205 368 K C 1.888 178.446 176.600 -0.070 0.000 1.049 368 K CA 0.969 57.191 56.287 -0.108 0.000 0.936 368 K CB -0.002 32.435 32.500 -0.106 0.000 0.722 368 K HN 0.131 nan 8.250 nan 0.000 0.446 369 L N 0.882 122.063 121.223 -0.069 0.000 2.554 369 L HA -0.027 4.313 4.340 0.000 0.000 0.226 369 L C 0.498 177.364 176.870 -0.007 0.000 1.137 369 L CA 0.086 54.902 54.840 -0.040 0.000 0.863 369 L CB 0.034 42.062 42.059 -0.053 0.000 0.985 369 L HN 0.064 nan 8.230 nan 0.000 0.451 370 Q N 1.094 120.889 119.800 -0.009 0.000 2.301 370 Q HA -0.023 4.317 4.340 0.000 0.000 0.262 370 Q C -0.227 175.780 176.000 0.012 0.000 1.168 370 Q CA 0.213 56.030 55.803 0.023 0.000 0.908 370 Q CB -0.062 28.701 28.738 0.042 0.000 1.348 370 Q HN 0.298 nan 8.270 nan 0.000 0.441 371 H N 2.220 121.287 119.070 -0.005 0.000 3.064 371 H HA 0.131 4.687 4.556 0.000 0.000 0.329 371 H C -0.705 174.623 175.328 -0.001 0.000 1.020 371 H CA 0.435 56.479 56.048 -0.006 0.000 1.402 371 H CB 0.341 30.100 29.762 -0.005 0.000 1.379 371 H HN 0.526 nan 8.280 nan 0.000 0.594 372 I N 6.789 126.967 120.570 -0.653 0.000 2.509 372 I HA 0.277 4.447 4.170 0.000 0.000 0.293 372 I C -1.770 174.050 176.117 -0.494 0.000 1.020 372 I CA -2.228 58.750 61.300 -0.538 0.000 1.088 372 I CB 2.051 39.921 38.000 -0.218 0.000 1.267 372 I HN 0.727 nan 8.210 nan 0.000 0.430 373 P HA 0.289 nan 4.420 nan 0.000 0.274 373 P C -1.155 175.965 177.300 -0.300 0.000 1.246 373 P CA -0.369 62.583 63.100 -0.248 0.000 0.795 373 P CB 0.958 32.604 31.700 -0.090 0.000 1.006 374 M N -0.877 118.640 119.600 -0.139 0.000 2.796 374 M HA 0.534 5.014 4.480 0.000 0.000 0.303 374 M C -0.042 176.259 176.300 0.001 0.000 1.240 374 M CA -0.929 54.346 55.300 -0.042 0.000 0.831 374 M CB 1.650 34.233 32.600 -0.028 0.000 1.750 374 M HN 0.345 nan 8.290 nan 0.000 0.484 375 S N 0.566 116.284 115.700 0.030 0.000 2.624 375 S HA 0.537 5.007 4.470 0.000 0.000 0.263 375 S C 1.116 175.712 174.600 -0.008 0.000 1.287 375 S CA -0.184 58.027 58.200 0.018 0.000 0.990 375 S CB 1.003 64.224 63.200 0.034 0.000 0.950 375 S HN 0.887 nan 8.310 nan 0.000 0.561 376 A N 1.307 124.111 122.820 -0.026 0.000 1.873 376 A HA -0.179 4.141 4.320 0.000 0.000 0.218 376 A C 1.815 179.363 177.584 -0.059 0.000 1.193 376 A CA 2.052 54.059 52.037 -0.050 0.000 0.629 376 A CB -1.397 17.562 19.000 -0.069 0.000 0.826 376 A HN 0.902 nan 8.150 nan 0.000 0.447 377 D N -0.648 119.711 120.400 -0.067 0.000 2.106 377 D HA -0.179 4.461 4.640 0.000 0.000 0.191 377 D C 1.863 178.156 176.300 -0.012 0.000 0.997 377 D CA 1.769 55.733 54.000 -0.061 0.000 0.834 377 D CB -0.540 40.224 40.800 -0.059 0.000 0.956 377 D HN 0.573 nan 8.370 nan 0.000 0.448 378 E N 0.782 120.995 120.200 0.021 0.000 2.058 378 E HA -0.131 4.219 4.350 0.000 0.000 0.194 378 E C 1.947 178.553 176.600 0.010 0.000 0.997 378 E CA 1.566 58.010 56.400 0.074 0.000 0.801 378 E CB -0.383 29.369 29.700 0.087 0.000 0.746 378 E HN 0.210 nan 8.360 nan 0.000 0.450 379 A N -0.250 122.553 122.820 -0.027 0.000 1.930 379 A HA -0.110 4.210 4.320 0.000 0.000 0.217 379 A C 2.467 179.996 177.584 -0.091 0.000 1.175 379 A CA 1.489 53.488 52.037 -0.064 0.000 0.627 379 A CB -0.565 18.404 19.000 -0.051 0.000 0.815 379 A HN 0.197 nan 8.150 nan 0.000 0.443 380 V N -0.891 118.976 119.914 -0.079 0.000 2.358 380 V HA -0.288 3.832 4.120 0.000 0.000 0.246 380 V C 2.595 178.629 176.094 -0.100 0.000 1.047 380 V CA 2.004 64.254 62.300 -0.084 0.000 1.035 380 V CB -1.001 30.773 31.823 -0.082 0.000 0.658 380 V HN 0.707 nan 8.190 nan 0.000 0.452 381 C N 0.631 119.871 119.300 -0.100 0.000 2.435 381 C HA -0.094 4.366 4.460 0.000 0.000 0.279 381 C C 3.199 177.997 174.990 -0.320 0.000 1.321 381 C CA 1.202 60.157 59.018 -0.106 0.000 1.752 381 C CB -1.070 26.698 27.740 0.045 0.000 1.959 381 C HN 0.764 nan 8.230 nan 0.000 0.500 382 S N 0.595 115.951 115.700 -0.572 0.000 2.371 382 S HA -0.109 4.361 4.470 0.000 0.000 0.224 382 S C 1.765 176.242 174.600 -0.205 0.000 1.029 382 S CA 1.676 59.422 58.200 -0.756 0.000 0.978 382 S CB -0.606 62.169 63.200 -0.709 0.000 0.833 382 S HN 0.539 nan 8.310 nan 0.000 0.466 383 S N 2.252 117.867 115.700 -0.142 0.000 2.382 383 S HA 0.129 4.599 4.470 0.000 0.000 0.228 383 S C 2.299 176.864 174.600 -0.058 0.000 1.027 383 S CA 0.994 59.158 58.200 -0.059 0.000 0.991 383 S CB -0.760 62.405 63.200 -0.058 0.000 0.823 383 S HN 0.767 nan 8.310 nan 0.000 0.469 384 A N 0.980 123.751 122.820 -0.082 0.000 1.902 384 A HA -0.033 4.287 4.320 0.000 0.000 0.217 384 A C 2.270 179.805 177.584 -0.083 0.000 1.181 384 A CA 1.435 53.429 52.037 -0.072 0.000 0.623 384 A CB -0.771 18.192 19.000 -0.062 0.000 0.818 384 A HN 0.357 nan 8.150 nan 0.000 0.443 385 V N 1.023 120.883 119.914 -0.090 0.000 2.667 385 V HA -0.213 3.907 4.120 0.000 0.000 0.252 385 V C 2.334 178.304 176.094 -0.206 0.000 1.065 385 V CA 1.840 64.061 62.300 -0.131 0.000 1.083 385 V CB -1.028 30.770 31.823 -0.041 0.000 0.692 385 V HN 0.744 nan 8.190 nan 0.000 0.468 386 N N 0.269 118.911 118.700 -0.097 0.000 2.142 386 N HA -0.162 4.578 4.740 0.000 0.000 0.186 386 N C 1.932 177.450 175.510 0.014 0.000 1.023 386 N CA 1.633 54.688 53.050 0.008 0.000 0.852 386 N CB 0.074 38.663 38.487 0.170 0.000 0.998 386 N HN 0.426 nan 8.380 nan 0.000 0.424 387 S N 0.220 115.902 115.700 -0.031 0.000 2.399 387 S HA -0.066 4.404 4.470 0.000 0.000 0.231 387 S C 2.082 176.635 174.600 -0.078 0.000 1.022 387 S CA 0.609 58.777 58.200 -0.053 0.000 0.983 387 S CB -0.154 63.000 63.200 -0.077 0.000 0.803 387 S HN 0.176 nan 8.310 nan 0.000 0.480 388 V N 0.486 120.325 119.914 -0.125 0.000 2.295 388 V HA -0.204 3.916 4.120 0.000 0.000 0.246 388 V C 1.905 177.867 176.094 -0.220 0.000 1.049 388 V CA 1.717 63.896 62.300 -0.203 0.000 1.024 388 V CB -0.770 30.866 31.823 -0.312 0.000 0.648 388 V HN 0.485 nan 8.190 nan 0.000 0.447 389 Y N 0.573 120.790 120.300 -0.138 0.000 2.242 389 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 389 Y C 2.549 178.437 175.900 -0.020 0.000 1.137 389 Y CA 1.605 59.666 58.100 -0.064 0.000 1.181 389 Y CB -0.278 38.158 38.460 -0.040 0.000 0.989 389 Y HN 0.349 nan 8.280 nan 0.000 0.527 390 E N -0.756 119.513 120.200 0.115 0.000 2.028 390 E HA -0.166 4.184 4.350 0.000 0.000 0.191 390 E C 2.040 178.656 176.600 0.028 0.000 0.988 390 E CA 1.909 58.349 56.400 0.065 0.000 0.799 390 E CB -0.275 29.445 29.700 0.034 0.000 0.755 390 E HN 0.497 nan 8.360 nan 0.000 0.447 391 T N -1.670 112.878 114.554 -0.010 0.000 3.100 391 T HA 0.115 4.465 4.350 0.000 0.000 0.253 391 T C 0.570 175.315 174.700 0.076 0.000 1.118 391 T CA -0.052 62.051 62.100 0.005 0.000 1.058 391 T CB -0.026 68.767 68.868 -0.126 0.000 0.953 391 T HN 0.032 nan 8.240 nan 0.000 0.515 392 K N 0.903 121.317 120.400 0.023 0.000 3.150 392 K HA -0.113 4.207 4.320 0.000 0.000 0.267 392 K C 0.213 176.823 176.600 0.017 0.000 1.028 392 K CA 0.017 56.308 56.287 0.006 0.000 0.753 392 K CB -2.008 30.513 32.500 0.034 0.000 1.288 392 K HN 0.732 nan 8.250 nan 0.000 0.473 393 A N 0.886 123.703 122.820 -0.005 0.000 2.445 393 A HA 0.128 4.448 4.320 0.000 0.000 0.242 393 A C 0.857 178.411 177.584 -0.049 0.000 1.075 393 A CA 0.101 52.152 52.037 0.023 0.000 0.777 393 A CB 0.345 19.342 19.000 -0.005 0.000 1.013 393 A HN 0.400 nan 8.150 nan 0.000 0.493 394 K N 0.178 120.561 120.400 -0.027 0.000 2.358 394 K HA 0.442 4.762 4.320 0.000 0.000 0.197 394 K C -0.026 176.516 176.600 -0.097 0.000 1.025 394 K CA 0.777 57.024 56.287 -0.066 0.000 1.104 394 K CB 0.441 32.926 32.500 -0.024 0.000 0.855 394 K HN 0.804 nan 8.250 nan 0.000 0.531 395 A N 0.762 123.536 122.820 -0.077 0.000 2.597 395 A HA 0.631 4.951 4.320 0.000 0.000 0.292 395 A C -1.627 175.925 177.584 -0.053 0.000 1.057 395 A CA -0.786 51.203 52.037 -0.080 0.000 0.674 395 A CB 1.184 20.198 19.000 0.024 0.000 1.278 395 A HN 0.036 nan 8.150 nan 0.000 0.416 396 M N 1.273 120.842 119.600 -0.052 0.000 2.464 396 M HA 0.521 5.001 4.480 0.000 0.000 0.308 396 M C -1.392 174.912 176.300 0.008 0.000 1.127 396 M CA -0.804 54.479 55.300 -0.030 0.000 0.913 396 M CB 2.259 34.828 32.600 -0.051 0.000 1.689 396 M HN 0.413 nan 8.290 nan 0.000 0.445 397 V N 3.796 123.720 119.914 0.016 0.000 2.378 397 V HA 0.441 4.561 4.120 0.000 0.000 0.288 397 V C -0.626 175.479 176.094 0.018 0.000 1.016 397 V CA -0.692 61.625 62.300 0.028 0.000 0.840 397 V CB 1.871 33.714 31.823 0.033 0.000 0.994 397 V HN 0.618 nan 8.190 nan 0.000 0.431 398 V N 6.399 126.325 119.914 0.019 0.000 2.357 398 V HA 0.429 4.549 4.120 0.000 0.000 0.284 398 V C -0.035 176.074 176.094 0.025 0.000 1.018 398 V CA -0.570 61.745 62.300 0.025 0.000 0.841 398 V CB 1.711 33.551 31.823 0.028 0.000 0.991 398 V HN 0.609 nan 8.190 nan 0.000 0.437 399 L N 4.225 125.469 121.223 0.035 0.000 2.268 399 L HA 0.508 4.848 4.340 0.000 0.000 0.289 399 L C 0.292 177.201 176.870 0.064 0.000 1.064 399 L CA 0.388 55.240 54.840 0.020 0.000 0.824 399 L CB 1.095 43.138 42.059 -0.026 0.000 1.202 399 L HN 0.706 nan 8.230 nan 0.000 0.433 400 S N 2.621 118.351 115.700 0.051 0.000 2.672 400 S HA 0.336 4.806 4.470 0.000 0.000 0.291 400 S C 0.462 175.098 174.600 0.061 0.000 1.145 400 S CA -0.684 57.553 58.200 0.062 0.000 1.013 400 S CB 1.296 64.527 63.200 0.052 0.000 1.017 400 S HN 0.696 nan 8.310 nan 0.000 0.487 401 N N 1.677 120.417 118.700 0.066 0.000 2.290 401 N HA -0.045 4.695 4.740 0.000 0.000 0.179 401 N C 1.568 177.116 175.510 0.063 0.000 1.016 401 N CA 1.244 54.336 53.050 0.070 0.000 0.871 401 N CB 0.176 38.702 38.487 0.065 0.000 0.987 401 N HN 0.750 nan 8.380 nan 0.000 0.431 402 T N -3.678 110.909 114.554 0.055 0.000 3.022 402 T HA 0.317 4.667 4.350 0.000 0.000 0.250 402 T C 1.447 176.171 174.700 0.040 0.000 1.060 402 T CA 0.515 62.641 62.100 0.045 0.000 1.013 402 T CB 0.734 69.628 68.868 0.043 0.000 0.982 402 T HN 0.227 nan 8.240 nan 0.000 0.508 403 G N 1.754 110.580 108.800 0.044 0.000 2.175 403 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 403 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 403 G C 0.877 175.800 174.900 0.039 0.000 0.982 403 G CA 0.495 45.618 45.100 0.039 0.000 0.641 403 G HN 0.611 nan 8.290 nan 0.000 0.527 404 R N 0.755 121.280 120.500 0.042 0.000 2.073 404 R HA -0.022 4.318 4.340 0.000 0.000 0.234 404 R C 2.668 178.994 176.300 0.043 0.000 1.134 404 R CA 2.276 58.402 56.100 0.043 0.000 0.952 404 R CB -0.409 29.921 30.300 0.050 0.000 0.850 404 R HN 0.398 nan 8.270 nan 0.000 0.433 405 S N 0.432 116.156 115.700 0.040 0.000 2.356 405 S HA -0.113 4.357 4.470 0.000 0.000 0.223 405 S C 2.000 176.629 174.600 0.048 0.000 1.032 405 S CA 1.115 59.338 58.200 0.038 0.000 1.005 405 S CB -0.236 62.981 63.200 0.028 0.000 0.867 405 S HN 0.561 nan 8.310 nan 0.000 0.449 406 A N 1.578 124.424 122.820 0.044 0.000 1.908 406 A HA -0.132 4.189 4.320 0.000 0.000 0.218 406 A C 2.112 179.724 177.584 0.048 0.000 1.181 406 A CA 1.704 53.767 52.037 0.044 0.000 0.627 406 A CB -0.491 18.531 19.000 0.037 0.000 0.818 406 A HN 0.394 nan 8.150 nan 0.000 0.445 407 R N -1.400 119.127 120.500 0.044 0.000 2.115 407 R HA -0.013 4.327 4.340 0.000 0.000 0.226 407 R C 1.965 178.294 176.300 0.049 0.000 1.100 407 R CA 1.078 57.202 56.100 0.039 0.000 0.980 407 R CB -0.260 30.059 30.300 0.032 0.000 0.875 407 R HN 0.469 nan 8.270 nan 0.000 0.445 408 L N -0.144 121.120 121.223 0.068 0.000 2.095 408 L HA -0.057 4.283 4.340 0.000 0.000 0.204 408 L C 1.842 178.825 176.870 0.188 0.000 1.080 408 L CA 1.460 56.362 54.840 0.104 0.000 0.759 408 L CB -0.290 41.834 42.059 0.109 0.000 0.914 408 L HN -0.062 nan 8.230 nan 0.000 0.439 409 V N 0.207 120.218 119.914 0.161 0.000 2.295 409 V HA -0.273 3.847 4.120 0.000 0.000 0.246 409 V C 2.786 178.992 176.094 0.185 0.000 1.049 409 V CA 1.596 64.010 62.300 0.189 0.000 1.024 409 V CB -1.395 30.484 31.823 0.094 0.000 0.648 409 V HN 0.570 nan 8.190 nan 0.000 0.447 410 A N -0.343 122.540 122.820 0.105 0.000 2.024 410 A HA -0.272 4.048 4.320 0.000 0.000 0.220 410 A C 2.325 179.944 177.584 0.058 0.000 1.164 410 A CA 2.089 54.167 52.037 0.069 0.000 0.643 410 A CB -0.522 18.501 19.000 0.038 0.000 0.806 410 A HN 0.565 nan 8.150 nan 0.000 0.451 411 K N -1.432 118.994 120.400 0.043 0.000 2.097 411 K HA -0.175 4.145 4.320 0.000 0.000 0.206 411 K C 1.375 177.916 176.600 -0.098 0.000 1.049 411 K CA 1.604 57.852 56.287 -0.066 0.000 0.933 411 K CB -0.308 32.090 32.500 -0.170 0.000 0.717 411 K HN 0.544 nan 8.250 nan 0.000 0.442 412 Y N 1.032 121.415 120.300 0.139 0.000 2.616 412 Y HA 0.081 4.631 4.550 0.000 0.000 0.296 412 Y C -0.039 176.041 175.900 0.299 0.000 1.154 412 Y CA 0.430 58.684 58.100 0.256 0.000 1.325 412 Y CB 0.187 38.840 38.460 0.323 0.000 1.007 412 Y HN -0.009 nan 8.280 nan 0.000 0.542 413 R N -0.887 119.762 120.500 0.248 0.000 2.992 413 R HA -0.151 4.189 4.340 0.000 0.000 0.263 413 R C -3.040 173.385 176.300 0.208 0.000 0.902 413 R CA 0.064 56.262 56.100 0.163 0.000 0.667 413 R CB -1.974 28.397 30.300 0.119 0.000 1.504 413 R HN 0.240 nan 8.270 nan 0.000 0.489 414 P HA 0.056 nan 4.420 nan 0.000 0.277 414 P C 0.311 177.501 177.300 -0.183 0.000 1.240 414 P CA -0.443 62.570 63.100 -0.145 0.000 0.798 414 P CB 0.472 32.064 31.700 -0.181 0.000 0.979 415 N N 0.760 119.219 118.700 -0.402 0.000 2.597 415 N HA 0.096 4.836 4.740 0.000 0.000 0.269 415 N C -0.627 174.741 175.510 -0.236 0.000 1.204 415 N CA -0.436 52.492 53.050 -0.203 0.000 0.947 415 N CB -1.143 37.279 38.487 -0.108 0.000 1.258 415 N HN 0.403 nan 8.380 nan 0.000 0.508 416 C N -3.645 115.487 119.300 -0.279 0.000 3.239 416 C HA 0.691 5.151 4.460 0.000 0.000 0.317 416 C C -3.074 171.651 174.990 -0.442 0.000 1.310 416 C CA -1.908 56.896 59.018 -0.357 0.000 1.371 416 C CB 1.185 28.746 27.740 -0.298 0.000 1.714 416 C HN 0.052 nan 8.230 nan 0.000 0.473 417 P HA 0.373 nan 4.420 nan 0.000 0.267 417 P C -0.765 176.344 177.300 -0.319 0.000 1.200 417 P CA 0.350 62.985 63.100 -0.774 0.000 0.772 417 P CB 0.287 31.126 31.700 -1.436 0.000 0.855 418 I N 2.264 122.755 120.570 -0.132 0.000 2.378 418 I HA 0.259 4.429 4.170 0.000 0.000 0.291 418 I C -0.467 175.674 176.117 0.040 0.000 0.992 418 I CA -0.863 60.418 61.300 -0.032 0.000 1.154 418 I CB 1.734 39.734 38.000 -0.000 0.000 1.315 418 I HN -0.050 nan 8.210 nan 0.000 0.448 419 V N 5.907 125.856 119.914 0.059 0.000 2.357 419 V HA 0.222 4.342 4.120 0.000 0.000 0.284 419 V C -0.267 175.839 176.094 0.019 0.000 1.018 419 V CA -0.600 61.746 62.300 0.077 0.000 0.841 419 V CB 1.592 33.520 31.823 0.175 0.000 0.991 419 V HN 0.861 nan 8.190 nan 0.000 0.437 420 C N 6.806 126.099 119.300 -0.012 0.000 2.307 420 C HA 0.731 5.191 4.460 0.000 0.000 0.340 420 C C 0.043 175.020 174.990 -0.021 0.000 1.275 420 C CA -0.215 58.800 59.018 -0.005 0.000 1.811 420 C CB 0.274 28.020 27.740 0.010 0.000 2.372 420 C HN 0.694 nan 8.230 nan 0.000 0.531 421 V N 7.389 127.301 119.914 -0.004 0.000 2.328 421 V HA 0.488 4.608 4.120 0.000 0.000 0.278 421 V C 0.359 176.477 176.094 0.039 0.000 1.021 421 V CA -0.015 62.289 62.300 0.007 0.000 0.838 421 V CB 1.453 33.261 31.823 -0.026 0.000 0.999 421 V HN 1.029 nan 8.190 nan 0.000 0.447 422 T N 1.486 116.104 114.554 0.106 0.000 2.924 422 T HA 0.374 4.724 4.350 0.000 0.000 0.291 422 T C 0.976 175.826 174.700 0.250 0.000 1.045 422 T CA -0.103 62.087 62.100 0.150 0.000 1.015 422 T CB 1.795 70.758 68.868 0.159 0.000 1.103 422 T HN 0.728 nan 8.240 nan 0.000 0.496 423 T N -1.335 113.359 114.554 0.232 0.000 3.086 423 T HA 0.223 4.573 4.350 0.000 0.000 0.250 423 T C 0.526 175.482 174.700 0.427 0.000 1.074 423 T CA -0.231 62.038 62.100 0.283 0.000 0.988 423 T CB 0.023 69.010 68.868 0.200 0.000 0.988 423 T HN 0.401 nan 8.240 nan 0.000 0.530 424 R N 0.689 121.379 120.500 0.317 0.000 2.360 424 R HA 0.456 4.796 4.340 0.000 0.000 0.318 424 R C 0.056 176.385 176.300 0.048 0.000 0.950 424 R CA -0.806 55.399 56.100 0.176 0.000 0.837 424 R CB 1.534 31.887 30.300 0.087 0.000 1.165 424 R HN -0.024 nan 8.270 nan 0.000 0.458 425 L N 2.882 123.977 121.223 -0.215 0.000 2.191 425 L HA -0.165 4.175 4.340 0.000 0.000 0.212 425 L C 2.274 179.028 176.870 -0.193 0.000 1.103 425 L CA 1.867 56.453 54.840 -0.424 0.000 0.769 425 L CB -0.458 41.194 42.059 -0.677 0.000 0.908 425 L HN 0.657 nan 8.230 nan 0.000 0.438 426 Q N -1.889 117.842 119.800 -0.116 0.000 2.297 426 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 426 Q C 1.751 177.726 176.000 -0.042 0.000 0.962 426 Q CA 1.599 57.356 55.803 -0.076 0.000 0.879 426 Q CB 0.133 28.836 28.738 -0.059 0.000 0.947 426 Q HN 0.420 nan 8.270 nan 0.000 0.462 427 T N -0.569 113.974 114.554 -0.018 0.000 2.857 427 T HA -0.117 4.233 4.350 0.000 0.000 0.266 427 T C 1.774 176.476 174.700 0.003 0.000 1.048 427 T CA 1.094 63.199 62.100 0.008 0.000 1.139 427 T CB -0.294 68.596 68.868 0.037 0.000 0.874 427 T HN 0.424 nan 8.240 nan 0.000 0.455 428 C N 1.347 120.642 119.300 -0.009 0.000 2.425 428 C HA -0.001 4.459 4.460 0.000 0.000 0.277 428 C C 2.856 177.834 174.990 -0.020 0.000 1.280 428 C CA 0.469 59.480 59.018 -0.012 0.000 1.744 428 C CB -0.920 26.803 27.740 -0.029 0.000 1.989 428 C HN 0.534 nan 8.230 nan 0.000 0.491 429 R N 0.206 120.683 120.500 -0.038 0.000 2.073 429 R HA -0.090 4.250 4.340 0.000 0.000 0.229 429 R C 2.321 178.612 176.300 -0.015 0.000 1.120 429 R CA 1.071 57.151 56.100 -0.034 0.000 0.967 429 R CB -0.364 29.902 30.300 -0.055 0.000 0.862 429 R HN 0.651 nan 8.270 nan 0.000 0.436 430 Q N 0.570 120.363 119.800 -0.013 0.000 2.167 430 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 430 Q C 1.920 177.930 176.000 0.016 0.000 0.970 430 Q CA 0.925 56.730 55.803 0.003 0.000 0.855 430 Q CB 0.037 28.776 28.738 0.001 0.000 0.911 430 Q HN 0.330 nan 8.270 nan 0.000 0.438 431 L N 0.981 122.212 121.223 0.014 0.000 2.622 431 L HA -0.084 4.256 4.340 0.000 0.000 0.233 431 L C 1.243 178.127 176.870 0.023 0.000 1.156 431 L CA -0.053 54.799 54.840 0.021 0.000 0.866 431 L CB -0.181 41.890 42.059 0.021 0.000 0.980 431 L HN 0.195 nan 8.230 nan 0.000 0.448 432 N N 0.662 119.375 118.700 0.021 0.000 2.520 432 N HA -0.096 4.644 4.740 0.000 0.000 0.185 432 N C 1.544 177.072 175.510 0.030 0.000 1.068 432 N CA 0.937 54.002 53.050 0.025 0.000 0.911 432 N CB 0.029 38.528 38.487 0.021 0.000 0.961 432 N HN 0.551 nan 8.380 nan 0.000 0.446 433 I N -3.973 116.618 120.570 0.035 0.000 3.956 433 I HA 0.237 4.407 4.170 0.000 0.000 0.333 433 I C -0.299 175.827 176.117 0.016 0.000 1.302 433 I CA -0.001 61.320 61.300 0.034 0.000 1.122 433 I CB 0.146 38.181 38.000 0.058 0.000 1.013 433 I HN -0.293 nan 8.210 nan 0.000 0.405 434 T N 3.423 117.987 114.554 0.016 0.000 2.749 434 T HA 0.159 4.509 4.350 0.000 0.000 0.287 434 T C -0.081 174.625 174.700 0.009 0.000 0.970 434 T CA -0.266 61.840 62.100 0.011 0.000 0.980 434 T CB 1.152 70.031 68.868 0.018 0.000 0.924 434 T HN 0.277 nan 8.240 nan 0.000 0.456 435 Q N 2.258 122.054 119.800 -0.006 0.000 2.361 435 Q HA 0.179 4.519 4.340 0.000 0.000 0.276 435 Q C 1.098 177.108 176.000 0.017 0.000 1.022 435 Q CA 1.196 56.991 55.803 -0.013 0.000 0.898 435 Q CB 0.311 29.022 28.738 -0.045 0.000 1.246 435 Q HN 1.057 nan 8.270 nan 0.000 0.410 436 G N 2.338 111.168 108.800 0.050 0.000 2.155 436 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 436 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 436 G C -0.237 174.756 174.900 0.155 0.000 0.983 436 G CA 0.335 45.525 45.100 0.149 0.000 0.676 436 G HN 0.580 nan 8.290 nan 0.000 0.528 437 V N -0.386 119.596 119.914 0.115 0.000 2.715 437 V HA 0.763 4.883 4.120 0.000 0.000 0.310 437 V C -0.026 176.140 176.094 0.121 0.000 1.054 437 V CA -0.832 61.528 62.300 0.099 0.000 0.928 437 V CB 2.057 33.914 31.823 0.056 0.000 1.007 437 V HN 0.333 nan 8.190 nan 0.000 0.437 438 E N 1.104 121.375 120.200 0.118 0.000 2.292 438 E HA 0.551 4.901 4.350 0.000 0.000 0.272 438 E C -1.374 175.192 176.600 -0.057 0.000 0.881 438 E CA -0.472 55.989 56.400 0.101 0.000 0.754 438 E CB 2.367 32.247 29.700 0.300 0.000 1.201 438 E HN 0.662 nan 8.360 nan 0.000 0.425 439 S N 1.190 116.830 115.700 -0.099 0.000 2.565 439 S HA 0.504 4.974 4.470 0.000 0.000 0.290 439 S C -0.543 173.910 174.600 -0.245 0.000 1.150 439 S CA -0.727 57.396 58.200 -0.128 0.000 1.058 439 S CB 1.521 64.703 63.200 -0.030 0.000 1.032 439 S HN 0.236 nan 8.310 nan 0.000 0.510 440 V N 3.592 123.389 119.914 -0.196 0.000 2.407 440 V HA 0.385 4.505 4.120 0.000 0.000 0.291 440 V C -0.796 175.348 176.094 0.083 0.000 1.018 440 V CA -0.741 61.466 62.300 -0.155 0.000 0.842 440 V CB 1.028 32.720 31.823 -0.217 0.000 0.996 440 V HN 0.833 nan 8.190 nan 0.000 0.426 441 F N 6.261 126.201 119.950 -0.016 0.000 2.438 441 F HA 0.554 5.081 4.527 0.000 0.000 0.356 441 F C -0.677 175.182 175.800 0.098 0.000 1.099 441 F CA -1.334 56.688 58.000 0.037 0.000 1.185 441 F CB 0.738 39.742 39.000 0.006 0.000 1.115 441 F HN 0.426 nan 8.300 nan 0.000 0.526 442 F N 6.568 126.173 119.950 -0.576 0.000 2.375 442 F HA 0.269 4.796 4.527 0.000 0.000 0.361 442 F C -0.077 175.181 175.800 -0.903 0.000 1.117 442 F CA -0.853 56.809 58.000 -0.564 0.000 1.037 442 F CB 0.341 39.203 39.000 -0.230 0.000 1.192 442 F HN 0.377 nan 8.300 nan 0.000 0.452 443 D N 5.393 124.999 120.400 -1.323 0.000 2.416 443 D HA 0.173 4.813 4.640 0.000 0.000 0.240 443 D C 1.151 177.118 176.300 -0.555 0.000 1.250 443 D CA 0.429 53.887 54.000 -0.903 0.000 0.967 443 D CB 1.213 41.658 40.800 -0.591 0.000 1.059 443 D HN 0.750 nan 8.370 nan 0.000 0.512 444 A N 3.734 126.439 122.820 -0.191 0.000 2.032 444 A HA -0.211 4.109 4.320 0.000 0.000 0.221 444 A C 1.785 179.391 177.584 0.038 0.000 1.165 444 A CA 1.265 53.349 52.037 0.077 0.000 0.645 444 A CB 0.064 19.199 19.000 0.225 0.000 0.807 444 A HN 0.435 nan 8.150 nan 0.000 0.453 445 D N -0.587 119.805 120.400 -0.015 0.000 2.110 445 D HA -0.025 4.615 4.640 0.000 0.000 0.202 445 D C 1.345 177.587 176.300 -0.097 0.000 0.975 445 D CA 1.020 55.010 54.000 -0.018 0.000 0.839 445 D CB -0.175 40.636 40.800 0.018 0.000 0.996 445 D HN 0.345 nan 8.370 nan 0.000 0.464 446 K N 0.231 120.543 120.400 -0.147 0.000 2.596 446 K HA 0.247 4.567 4.320 0.000 0.000 0.211 446 K C 0.587 177.039 176.600 -0.246 0.000 1.046 446 K CA 0.026 56.212 56.287 -0.167 0.000 1.202 446 K CB 0.462 32.881 32.500 -0.135 0.000 0.925 446 K HN 0.107 nan 8.250 nan 0.000 0.486 447 L N -1.555 119.492 121.223 -0.293 0.000 4.114 447 L HA 0.155 4.495 4.340 0.000 0.000 0.398 447 L C 0.288 177.028 176.870 -0.217 0.000 1.159 447 L CA -0.249 54.388 54.840 -0.339 0.000 1.399 447 L CB 1.190 42.856 42.059 -0.655 0.000 1.605 447 L HN 0.284 nan 8.230 nan 0.000 0.629 448 G N -0.281 108.416 108.800 -0.172 0.000 2.699 448 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 448 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 448 G C -0.138 174.791 174.900 0.049 0.000 1.301 448 G CA -0.370 44.640 45.100 -0.150 0.000 0.816 448 G HN 0.148 nan 8.290 nan 0.000 0.595 449 H N 0.383 119.503 119.070 0.083 0.000 2.547 449 H HA 0.094 4.650 4.556 0.000 0.000 0.272 449 H C 1.554 176.943 175.328 0.102 0.000 0.989 449 H CA 1.221 57.328 56.048 0.099 0.000 1.214 449 H CB -0.072 29.722 29.762 0.053 0.000 1.389 449 H HN 0.872 nan 8.280 nan 0.000 0.577 450 D N 1.706 122.237 120.400 0.218 0.000 2.735 450 D HA -0.185 4.455 4.640 0.000 0.000 0.235 450 D C -0.665 175.668 176.300 0.056 0.000 1.175 450 D CA 0.332 54.428 54.000 0.160 0.000 0.683 450 D CB -0.985 39.879 40.800 0.106 0.000 1.008 450 D HN 0.495 nan 8.370 nan 0.000 0.416 451 E N -0.287 119.952 120.200 0.065 0.000 2.354 451 E HA 0.435 4.785 4.350 0.000 0.000 0.269 451 E C 1.647 178.238 176.600 -0.015 0.000 1.036 451 E CA 0.228 56.635 56.400 0.011 0.000 0.876 451 E CB 0.892 30.610 29.700 0.030 0.000 1.009 451 E HN 0.524 nan 8.360 nan 0.000 0.416 452 G N 2.449 111.215 108.800 -0.057 0.000 2.232 452 G HA2 -0.370 3.590 3.960 0.000 0.000 0.226 452 G HA3 -0.370 3.590 3.960 0.000 0.000 0.226 452 G C 0.608 175.441 174.900 -0.111 0.000 0.996 452 G CA 0.146 45.205 45.100 -0.068 0.000 0.626 452 G HN 0.592 nan 8.290 nan 0.000 0.509 453 K N -0.198 120.121 120.400 -0.135 0.000 3.185 453 K HA -0.273 4.047 4.320 0.000 0.000 0.298 453 K C 1.284 177.770 176.600 -0.191 0.000 1.178 453 K CA 1.728 57.903 56.287 -0.187 0.000 0.882 453 K CB -1.190 31.174 32.500 -0.227 0.000 1.218 453 K HN 0.723 nan 8.250 nan 0.000 0.454 454 E N -0.725 119.352 120.200 -0.206 0.000 2.110 454 E HA -0.182 4.168 4.350 0.000 0.000 0.193 454 E C 1.421 177.846 176.600 -0.292 0.000 0.988 454 E CA 1.475 57.719 56.400 -0.261 0.000 0.804 454 E CB -0.143 29.366 29.700 -0.320 0.000 0.745 454 E HN 0.594 nan 8.360 nan 0.000 0.458 455 H N 0.021 119.026 119.070 -0.109 0.000 2.395 455 H HA 0.090 4.646 4.556 0.000 0.000 0.299 455 H C 2.089 177.303 175.328 -0.190 0.000 1.070 455 H CA 0.874 56.879 56.048 -0.072 0.000 1.356 455 H CB 0.168 29.964 29.762 0.058 0.000 1.401 455 H HN -0.048 nan 8.280 nan 0.000 0.524 456 R N 0.126 120.408 120.500 -0.365 0.000 2.075 456 R HA -0.084 4.256 4.340 0.000 0.000 0.232 456 R C 2.199 178.399 176.300 -0.167 0.000 1.126 456 R CA 1.183 57.011 56.100 -0.454 0.000 0.963 456 R CB -0.220 29.726 30.300 -0.590 0.000 0.858 456 R HN 0.142 nan 8.270 nan 0.000 0.435 457 V N 0.967 120.801 119.914 -0.135 0.000 2.343 457 V HA -0.248 3.872 4.120 0.000 0.000 0.247 457 V C 2.415 178.499 176.094 -0.017 0.000 1.051 457 V CA 1.988 64.249 62.300 -0.065 0.000 1.036 457 V CB -0.689 31.093 31.823 -0.068 0.000 0.654 457 V HN 0.410 nan 8.190 nan 0.000 0.451 458 A N -0.010 122.802 122.820 -0.014 0.000 1.902 458 A HA -0.107 4.213 4.320 0.000 0.000 0.217 458 A C 2.430 180.058 177.584 0.074 0.000 1.181 458 A CA 2.063 54.118 52.037 0.029 0.000 0.623 458 A CB -0.753 18.268 19.000 0.036 0.000 0.818 458 A HN 0.567 nan 8.150 nan 0.000 0.443 459 A N -0.468 122.408 122.820 0.093 0.000 1.902 459 A HA 0.123 4.443 4.320 0.000 0.000 0.217 459 A C 2.418 180.086 177.584 0.140 0.000 1.181 459 A CA 1.931 54.052 52.037 0.140 0.000 0.623 459 A CB -1.385 17.732 19.000 0.195 0.000 0.818 459 A HN 0.725 nan 8.150 nan 0.000 0.443 460 G N -0.672 108.185 108.800 0.095 0.000 2.418 460 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 460 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 460 G C 1.470 176.472 174.900 0.171 0.000 1.158 460 G CA 1.258 46.427 45.100 0.116 0.000 0.771 460 G HN 0.332 nan 8.290 nan 0.000 0.545 461 V N 0.729 120.713 119.914 0.116 0.000 2.453 461 V HA -0.089 4.031 4.120 0.000 0.000 0.247 461 V C 2.633 178.791 176.094 0.107 0.000 1.048 461 V CA 2.032 64.394 62.300 0.104 0.000 1.049 461 V CB -0.056 31.804 31.823 0.062 0.000 0.672 461 V HN 0.420 nan 8.190 nan 0.000 0.457 462 E N 0.490 120.758 120.200 0.114 0.000 2.110 462 E HA -0.234 4.116 4.350 0.000 0.000 0.193 462 E C 1.902 178.564 176.600 0.104 0.000 0.988 462 E CA 1.519 57.975 56.400 0.093 0.000 0.804 462 E CB -0.486 29.273 29.700 0.099 0.000 0.745 462 E HN 0.531 nan 8.360 nan 0.000 0.458 463 F N 0.599 120.567 119.950 0.031 0.000 2.113 463 F HA -0.057 4.470 4.527 0.000 0.000 0.297 463 F C 2.096 177.893 175.800 -0.006 0.000 1.103 463 F CA 1.779 59.794 58.000 0.025 0.000 1.248 463 F CB -0.645 38.395 39.000 0.067 0.000 0.999 463 F HN 0.107 nan 8.300 nan 0.000 0.475 464 A N 0.279 123.206 122.820 0.177 0.000 1.933 464 A HA -0.208 4.112 4.320 0.000 0.000 0.218 464 A C 2.232 179.750 177.584 -0.110 0.000 1.175 464 A CA 1.895 54.003 52.037 0.118 0.000 0.628 464 A CB -0.659 18.491 19.000 0.252 0.000 0.814 464 A HN 0.481 nan 8.150 nan 0.000 0.444 465 K N 0.147 120.504 120.400 -0.072 0.000 2.057 465 K HA -0.110 4.210 4.320 0.000 0.000 0.206 465 K C 2.485 178.976 176.600 -0.182 0.000 1.050 465 K CA 1.502 57.731 56.287 -0.096 0.000 0.935 465 K CB -0.225 32.248 32.500 -0.045 0.000 0.715 465 K HN 0.651 nan 8.250 nan 0.000 0.439 466 S N 1.298 116.863 115.700 -0.226 0.000 2.382 466 S HA -0.101 4.369 4.470 0.000 0.000 0.228 466 S C 1.793 176.164 174.600 -0.382 0.000 1.027 466 S CA 0.988 59.031 58.200 -0.261 0.000 0.991 466 S CB -0.064 62.992 63.200 -0.241 0.000 0.823 466 S HN 0.064 nan 8.310 nan 0.000 0.469 467 K N 1.034 121.054 120.400 -0.634 0.000 2.486 467 K HA 0.163 4.483 4.320 0.000 0.000 0.194 467 K C 1.418 177.606 176.600 -0.687 0.000 1.033 467 K CA 0.690 56.492 56.287 -0.808 0.000 1.004 467 K CB -0.726 30.913 32.500 -1.435 0.000 0.798 467 K HN 0.705 nan 8.250 nan 0.000 0.495 468 G N 1.161 109.681 108.800 -0.465 0.000 2.147 468 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 468 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 468 G C 0.485 175.316 174.900 -0.115 0.000 1.005 468 G CA 0.312 45.271 45.100 -0.236 0.000 0.713 468 G HN 0.195 nan 8.290 nan 0.000 0.515 469 Y N -0.416 119.840 120.300 -0.073 0.000 2.206 469 Y HA 0.308 4.858 4.550 0.000 0.000 0.292 469 Y C 1.903 177.766 175.900 -0.061 0.000 1.123 469 Y CA 0.674 58.729 58.100 -0.075 0.000 1.142 469 Y CB -0.439 37.969 38.460 -0.086 0.000 1.006 469 Y HN 0.739 nan 8.280 nan 0.000 0.518 470 V N -1.006 118.963 119.914 0.092 0.000 2.823 470 V HA 0.717 4.837 4.120 0.000 0.000 0.312 470 V C -1.097 174.995 176.094 -0.004 0.000 1.072 470 V CA -1.175 61.147 62.300 0.037 0.000 0.937 470 V CB 1.934 33.784 31.823 0.044 0.000 1.013 470 V HN 0.150 nan 8.190 nan 0.000 0.430 471 Q N 0.870 120.659 119.800 -0.019 0.000 2.458 471 Q HA 0.597 4.937 4.340 0.000 0.000 0.282 471 Q C -0.426 175.551 176.000 -0.040 0.000 1.106 471 Q CA -0.890 54.895 55.803 -0.030 0.000 0.814 471 Q CB 1.497 30.215 28.738 -0.033 0.000 1.425 471 Q HN 0.763 nan 8.270 nan 0.000 0.437 472 T N 1.183 115.713 114.554 -0.039 0.000 2.891 472 T HA 0.222 4.572 4.350 0.000 0.000 0.296 472 T C 1.189 175.845 174.700 -0.073 0.000 1.025 472 T CA 1.611 63.683 62.100 -0.046 0.000 1.149 472 T CB -0.162 68.684 68.868 -0.037 0.000 1.007 472 T HN 0.958 nan 8.240 nan 0.000 0.528 473 G N 3.176 111.915 108.800 -0.102 0.000 2.258 473 G HA2 -0.206 3.754 3.960 0.000 0.000 0.233 473 G HA3 -0.206 3.754 3.960 0.000 0.000 0.233 473 G C 0.007 174.743 174.900 -0.273 0.000 1.006 473 G CA -0.080 44.920 45.100 -0.165 0.000 0.620 473 G HN 0.673 nan 8.290 nan 0.000 0.511 474 D N -0.231 120.053 120.400 -0.194 0.000 2.377 474 D HA 0.548 5.188 4.640 0.000 0.000 0.245 474 D C -0.034 176.137 176.300 -0.215 0.000 1.196 474 D CA 0.169 54.052 54.000 -0.195 0.000 0.962 474 D CB 0.322 41.080 40.800 -0.070 0.000 1.127 474 D HN 0.116 nan 8.370 nan 0.000 0.471 475 Y N -0.292 119.996 120.300 -0.019 0.000 2.387 475 Y HA 0.360 4.910 4.550 0.000 0.000 0.336 475 Y C 0.087 175.970 175.900 -0.028 0.000 1.067 475 Y CA -1.076 57.010 58.100 -0.023 0.000 1.114 475 Y CB 1.663 40.106 38.460 -0.028 0.000 1.208 475 Y HN 0.204 nan 8.280 nan 0.000 0.458 476 C N 4.038 123.447 119.300 0.183 0.000 2.446 476 C HA 0.720 5.180 4.460 0.000 0.000 0.329 476 C C -1.022 173.991 174.990 0.038 0.000 1.166 476 C CA -0.707 58.358 59.018 0.078 0.000 1.341 476 C CB -0.396 27.384 27.740 0.067 0.000 1.970 476 C HN 0.597 nan 8.230 nan 0.000 0.452 477 V N 7.143 127.056 119.914 -0.002 0.000 2.432 477 V HA 0.386 4.506 4.120 0.000 0.000 0.271 477 V C 0.213 176.298 176.094 -0.014 0.000 1.046 477 V CA -0.102 62.182 62.300 -0.027 0.000 0.945 477 V CB 1.259 33.049 31.823 -0.056 0.000 0.992 477 V HN 0.706 nan 8.190 nan 0.000 0.471 478 V N 6.983 126.891 119.914 -0.010 0.000 2.483 478 V HA 0.594 4.714 4.120 0.000 0.000 0.295 478 V C -0.051 176.045 176.094 0.003 0.000 1.035 478 V CA -0.397 61.904 62.300 0.000 0.000 0.896 478 V CB 1.691 33.515 31.823 0.001 0.000 0.986 478 V HN 0.685 nan 8.190 nan 0.000 0.447 479 I N 2.979 123.559 120.570 0.018 0.000 3.042 479 I HA 0.667 4.837 4.170 0.000 0.000 0.310 479 I C -1.068 175.104 176.117 0.092 0.000 1.117 479 I CA -0.798 60.519 61.300 0.028 0.000 1.003 479 I CB 2.539 40.541 38.000 0.004 0.000 1.228 479 I HN 0.871 nan 8.210 nan 0.000 0.443 480 H N 2.702 121.754 119.070 -0.030 0.000 3.174 480 H HA 0.740 5.296 4.556 0.000 0.000 0.307 480 H C -2.176 173.131 175.328 -0.034 0.000 1.116 480 H CA -0.503 55.526 56.048 -0.031 0.000 1.489 480 H CB 0.996 30.736 29.762 -0.037 0.000 2.104 480 H HN 0.845 nan 8.280 nan 0.000 0.414 481 A N 4.045 126.614 122.820 -0.419 0.000 2.435 481 A HA 0.651 4.971 4.320 0.000 0.000 0.304 481 A C -1.388 176.011 177.584 -0.308 0.000 1.064 481 A CA -0.227 51.555 52.037 -0.425 0.000 0.727 481 A CB 1.658 20.531 19.000 -0.212 0.000 1.284 481 A HN 0.829 nan 8.150 nan 0.000 0.415 482 D N -0.420 119.818 120.400 -0.270 0.000 2.886 482 D HA 0.467 5.107 4.640 0.000 0.000 0.216 482 D C -1.146 175.122 176.300 -0.053 0.000 1.256 482 D CA -0.258 53.700 54.000 -0.070 0.000 0.844 482 D CB 1.056 41.924 40.800 0.114 0.000 1.669 482 D HN 0.480 nan 8.370 nan 0.000 0.513 490 N N 0.020 118.551 118.700 -0.281 0.000 4.851 490 N HA 0.260 5.000 4.740 0.000 0.000 0.190 490 N C -1.674 173.780 175.510 -0.092 0.000 1.101 490 N CA 0.254 53.157 53.050 -0.246 0.000 0.958 490 N CB 1.078 39.484 38.487 -0.135 0.000 1.570 490 N HN 0.521 nan 8.380 nan 0.000 0.601 491 Q N 1.299 121.057 119.800 -0.069 0.000 2.978 491 Q HA 0.259 4.599 4.340 0.000 0.000 0.207 491 Q C -2.085 173.919 176.000 0.007 0.000 1.007 491 Q CA -0.341 55.474 55.803 0.020 0.000 1.100 491 Q CB 0.664 29.482 28.738 0.135 0.000 1.971 491 Q HN 0.587 nan 8.270 nan 0.000 0.536 492 T N 3.819 118.368 114.554 -0.008 0.000 2.921 492 T HA 0.661 5.011 4.350 0.000 0.000 0.297 492 T C -1.162 173.526 174.700 -0.020 0.000 1.013 492 T CA -0.709 61.380 62.100 -0.018 0.000 0.990 492 T CB 1.185 70.031 68.868 -0.036 0.000 1.023 492 T HN 0.430 nan 8.240 nan 0.000 0.447 493 R N 2.050 122.537 120.500 -0.021 0.000 2.673 493 R HA 0.561 4.901 4.340 0.000 0.000 0.281 493 R C -0.949 175.329 176.300 -0.037 0.000 0.991 493 R CA -0.865 55.219 56.100 -0.026 0.000 0.896 493 R CB 2.328 32.619 30.300 -0.014 0.000 1.201 493 R HN 0.544 nan 8.270 nan 0.000 0.457 494 I N 4.666 125.201 120.570 -0.057 0.000 2.361 494 I HA 0.226 4.396 4.170 0.000 0.000 0.282 494 I C 0.113 176.212 176.117 -0.030 0.000 1.075 494 I CA -0.391 60.856 61.300 -0.089 0.000 1.205 494 I CB 0.601 38.480 38.000 -0.202 0.000 1.406 494 I HN 0.325 nan 8.210 nan 0.000 0.481 495 L N 5.480 126.726 121.223 0.038 0.000 2.436 495 L HA 0.306 4.646 4.340 0.000 0.000 0.265 495 L C -0.235 176.769 176.870 0.222 0.000 1.168 495 L CA -0.646 54.249 54.840 0.092 0.000 0.815 495 L CB 1.198 43.294 42.059 0.060 0.000 1.109 495 L HN 0.419 nan 8.230 nan 0.000 0.462 496 L N 2.653 123.985 121.223 0.182 0.000 2.276 496 L HA 0.355 4.695 4.340 0.000 0.000 0.286 496 L C -0.186 176.711 176.870 0.046 0.000 1.024 496 L CA -0.225 54.706 54.840 0.152 0.000 0.826 496 L CB 1.366 43.500 42.059 0.125 0.000 1.211 496 L HN 0.191 nan 8.230 nan 0.000 0.422 497 V N 5.134 125.055 119.914 0.011 0.000 2.763 497 V HA 0.117 4.237 4.120 0.000 0.000 0.306 497 V C 0.525 176.608 176.094 -0.020 0.000 1.059 497 V CA 0.060 62.359 62.300 -0.002 0.000 1.138 497 V CB 0.480 32.297 31.823 -0.010 0.000 0.940 497 V HN 0.828 nan 8.190 nan 0.000 0.489 498 E N 0.000 120.195 120.200 -0.009 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 498 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440