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 2ipo_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 1 A CB 0.000 18.887 19.000 -0.189 0.000 0.831 2 N N 2.449 121.147 118.700 -0.003 0.000 2.415 2 N HA 0.390 5.130 4.740 -0.000 0.000 0.248 2 N C -1.823 173.739 175.510 0.087 0.000 1.271 2 N CA -0.634 52.443 53.050 0.046 0.000 0.913 2 N CB 0.430 38.952 38.487 0.058 0.000 1.129 2 N HN 0.198 nan 8.380 nan 0.000 0.444 3 P HA -0.124 nan 4.420 nan 0.000 0.218 3 P C 0.642 177.987 177.300 0.075 0.000 1.146 3 P CA 1.140 64.279 63.100 0.065 0.000 0.813 3 P CB 0.154 31.882 31.700 0.047 0.000 0.778 4 L N -3.945 117.333 121.223 0.090 0.000 2.554 4 L HA 0.097 4.437 4.340 -0.000 0.000 0.225 4 L C 0.844 177.765 176.870 0.086 0.000 1.104 4 L CA -0.520 54.366 54.840 0.077 0.000 0.866 4 L CB -0.518 41.586 42.059 0.075 0.000 1.047 4 L HN -0.040 nan 8.230 nan 0.000 0.468 5 Y N 3.002 123.304 120.300 0.003 0.000 2.865 5 Y HA -0.196 4.354 4.550 -0.000 0.000 0.338 5 Y C 1.034 176.918 175.900 -0.027 0.000 1.269 5 Y CA 0.065 58.163 58.100 -0.005 0.000 1.585 5 Y CB 0.130 38.589 38.460 -0.002 0.000 1.224 5 Y HN 0.211 nan 8.280 nan 0.000 0.554 6 Q N 1.704 121.139 119.800 -0.608 0.000 2.452 6 Q HA -0.269 4.071 4.340 -0.000 0.000 0.248 6 Q C -0.534 175.244 176.000 -0.370 0.000 0.874 6 Q CA 1.227 56.682 55.803 -0.580 0.000 1.208 6 Q CB -1.108 27.152 28.738 -0.797 0.000 1.569 6 Q HN 0.663 nan 8.270 nan 0.000 0.579 7 K N 0.982 121.242 120.400 -0.233 0.000 2.098 7 K HA 0.351 4.671 4.320 -0.000 0.000 0.261 7 K C 0.303 176.798 176.600 -0.174 0.000 0.987 7 K CA -0.553 55.619 56.287 -0.193 0.000 0.916 7 K CB 0.748 33.212 32.500 -0.060 0.000 1.039 7 K HN 0.107 nan 8.250 nan 0.000 0.455 8 H N 1.617 120.672 119.070 -0.026 0.000 2.551 8 H HA 0.209 4.765 4.556 -0.000 0.000 0.358 8 H C 0.152 175.484 175.328 0.007 0.000 1.151 8 H CA -0.066 55.972 56.048 -0.016 0.000 1.374 8 H CB 0.889 30.637 29.762 -0.024 0.000 1.473 8 H HN 0.244 nan 8.280 nan 0.000 0.574 9 I N 4.600 125.264 120.570 0.158 0.000 2.697 9 I HA -0.002 4.168 4.170 -0.000 0.000 0.279 9 I C 0.831 177.007 176.117 0.099 0.000 1.171 9 I CA -0.132 61.239 61.300 0.119 0.000 1.135 9 I CB 0.133 38.211 38.000 0.129 0.000 1.445 9 I HN 0.426 nan 8.210 nan 0.000 0.541 10 I N 0.998 121.614 120.570 0.076 0.000 2.556 10 I HA 0.095 4.265 4.170 -0.000 0.000 0.251 10 I C 1.097 177.245 176.117 0.051 0.000 1.105 10 I CA 0.893 62.216 61.300 0.038 0.000 1.436 10 I CB -0.218 37.780 38.000 -0.004 0.000 1.139 10 I HN 0.398 nan 8.210 nan 0.000 0.438 11 S N 0.179 115.913 115.700 0.056 0.000 2.536 11 S HA 0.436 4.906 4.470 -0.000 0.000 0.271 11 S C 0.768 175.410 174.600 0.070 0.000 1.134 11 S CA -0.618 57.620 58.200 0.063 0.000 0.897 11 S CB 1.283 64.504 63.200 0.036 0.000 1.094 11 S HN 0.027 nan 8.310 nan 0.000 0.473 12 I N 3.810 124.432 120.570 0.086 0.000 2.248 12 I HA -0.122 4.047 4.170 -0.000 0.000 0.248 12 I C 2.140 178.294 176.117 0.061 0.000 1.107 12 I CA 1.433 62.784 61.300 0.085 0.000 1.373 12 I CB -1.496 36.562 38.000 0.098 0.000 1.055 12 I HN 0.748 nan 8.210 nan 0.000 0.418 13 N N 1.004 119.735 118.700 0.052 0.000 2.513 13 N HA -0.173 4.567 4.740 -0.000 0.000 0.187 13 N C 0.831 176.354 175.510 0.021 0.000 1.056 13 N CA 0.946 54.015 53.050 0.032 0.000 0.907 13 N CB -0.024 38.476 38.487 0.021 0.000 0.954 13 N HN 0.294 nan 8.380 nan 0.000 0.445 14 D N -0.876 119.541 120.400 0.029 0.000 2.398 14 D HA 0.160 4.800 4.640 -0.000 0.000 0.210 14 D C -0.192 176.125 176.300 0.029 0.000 1.094 14 D CA 0.117 54.131 54.000 0.024 0.000 0.839 14 D CB 0.623 41.440 40.800 0.029 0.000 0.963 14 D HN 0.256 nan 8.370 nan 0.000 0.506 15 L N 0.404 121.647 121.223 0.034 0.000 2.333 15 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 15 L C 0.641 177.521 176.870 0.015 0.000 1.010 15 L CA -0.815 54.046 54.840 0.035 0.000 0.818 15 L CB 1.966 44.059 42.059 0.056 0.000 1.306 15 L HN -0.182 nan 8.230 nan 0.000 0.430 16 S N 0.372 116.074 115.700 0.003 0.000 2.745 16 S HA 0.391 4.861 4.470 -0.000 0.000 0.292 16 S C 0.792 175.356 174.600 -0.059 0.000 1.133 16 S CA -0.752 57.428 58.200 -0.032 0.000 0.998 16 S CB 1.788 64.970 63.200 -0.030 0.000 1.087 16 S HN 0.726 nan 8.310 nan 0.000 0.551 17 R N 0.188 120.597 120.500 -0.152 0.000 2.120 17 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 17 R C 0.784 177.020 176.300 -0.106 0.000 1.123 17 R CA 1.875 57.807 56.100 -0.281 0.000 0.975 17 R CB -0.605 29.393 30.300 -0.504 0.000 0.866 17 R HN 0.737 nan 8.270 nan 0.000 0.446 18 D N 0.647 121.012 120.400 -0.058 0.000 2.144 18 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 18 D C 1.313 177.632 176.300 0.033 0.000 0.978 18 D CA 1.099 55.097 54.000 -0.003 0.000 0.833 18 D CB -0.195 40.603 40.800 -0.003 0.000 0.961 18 D HN 0.297 nan 8.370 nan 0.000 0.470 19 D N 0.707 121.126 120.400 0.031 0.000 2.097 19 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 19 D C 2.477 178.828 176.300 0.084 0.000 0.984 19 D CA 0.345 54.378 54.000 0.055 0.000 0.826 19 D CB -0.394 40.435 40.800 0.050 0.000 0.973 19 D HN 0.225 nan 8.370 nan 0.000 0.460 20 L N 0.831 122.114 121.223 0.100 0.000 1.989 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 20 L C 2.130 179.109 176.870 0.182 0.000 1.071 20 L CA 1.301 56.238 54.840 0.162 0.000 0.749 20 L CB -0.625 41.576 42.059 0.237 0.000 0.890 20 L HN 0.059 nan 8.230 nan 0.000 0.431 21 N N -0.225 118.585 118.700 0.183 0.000 2.149 21 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 21 N C 1.795 177.385 175.510 0.134 0.000 1.019 21 N CA 0.798 53.956 53.050 0.180 0.000 0.857 21 N CB -0.098 38.485 38.487 0.159 0.000 0.997 21 N HN 0.138 nan 8.380 nan 0.000 0.426 22 L N 1.189 122.475 121.223 0.104 0.000 2.012 22 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 22 L C 1.986 178.910 176.870 0.090 0.000 1.073 22 L CA 1.428 56.320 54.840 0.086 0.000 0.748 22 L CB -0.593 41.509 42.059 0.071 0.000 0.891 22 L HN -0.038 nan 8.230 nan 0.000 0.431 23 V N -0.348 119.624 119.914 0.097 0.000 2.343 23 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 23 V C 2.595 178.744 176.094 0.091 0.000 1.051 23 V CA 1.822 64.173 62.300 0.085 0.000 1.036 23 V CB -0.608 31.270 31.823 0.091 0.000 0.654 23 V HN 0.418 nan 8.190 nan 0.000 0.451 24 L N -0.086 121.227 121.223 0.150 0.000 2.141 24 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 24 L C 2.702 179.704 176.870 0.220 0.000 1.094 24 L CA 1.745 56.725 54.840 0.234 0.000 0.763 24 L CB -1.019 41.206 42.059 0.278 0.000 0.908 24 L HN 0.409 nan 8.230 nan 0.000 0.437 25 A N -0.307 122.603 122.820 0.151 0.000 1.929 25 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 25 A C 2.352 179.992 177.584 0.093 0.000 1.176 25 A CA 1.929 54.039 52.037 0.122 0.000 0.628 25 A CB -0.631 18.425 19.000 0.093 0.000 0.816 25 A HN 0.346 nan 8.150 nan 0.000 0.444 26 T N 0.371 114.967 114.554 0.070 0.000 2.737 26 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 26 T C 2.280 176.989 174.700 0.016 0.000 1.038 26 T CA 1.497 63.623 62.100 0.044 0.000 1.144 26 T CB -0.493 68.399 68.868 0.040 0.000 0.866 26 T HN 0.577 nan 8.240 nan 0.000 0.434 27 A N 1.692 124.492 122.820 -0.033 0.000 1.917 27 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 27 A C 2.651 180.160 177.584 -0.125 0.000 1.182 27 A CA 2.102 54.026 52.037 -0.189 0.000 0.633 27 A CB -1.210 17.461 19.000 -0.549 0.000 0.819 27 A HN 0.524 nan 8.150 nan 0.000 0.448 28 A N -0.531 122.354 122.820 0.109 0.000 1.933 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 28 A C 2.137 179.752 177.584 0.052 0.000 1.175 28 A CA 1.847 54.008 52.037 0.207 0.000 0.628 28 A CB -0.385 18.759 19.000 0.241 0.000 0.814 28 A HN 0.575 nan 8.150 nan 0.000 0.444 29 K N -0.588 119.834 120.400 0.037 0.000 2.062 29 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 29 K C 1.837 178.438 176.600 0.002 0.000 1.051 29 K CA 1.052 57.350 56.287 0.018 0.000 0.941 29 K CB -0.309 32.208 32.500 0.028 0.000 0.719 29 K HN 0.439 nan 8.250 nan 0.000 0.440 30 L N 1.263 122.490 121.223 0.006 0.000 2.141 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 30 L C 2.548 179.426 176.870 0.013 0.000 1.094 30 L CA 1.114 55.973 54.840 0.031 0.000 0.763 30 L CB -0.253 41.844 42.059 0.064 0.000 0.908 30 L HN 0.159 nan 8.230 nan 0.000 0.437 31 K N 0.271 120.594 120.400 -0.127 0.000 2.211 31 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 31 K C 1.852 178.311 176.600 -0.234 0.000 1.050 31 K CA 1.216 57.228 56.287 -0.458 0.000 0.945 31 K CB 0.080 32.003 32.500 -0.961 0.000 0.732 31 K HN 0.281 nan 8.250 nan 0.000 0.451 32 A N 0.095 122.848 122.820 -0.113 0.000 2.140 32 A HA 0.100 4.420 4.320 -0.000 0.000 0.209 32 A C 0.391 177.964 177.584 -0.018 0.000 1.181 32 A CA 0.208 52.211 52.037 -0.057 0.000 0.824 32 A CB 0.163 19.142 19.000 -0.036 0.000 0.879 32 A HN 0.325 nan 8.150 nan 0.000 0.480 33 N N 0.360 119.057 118.700 -0.005 0.000 2.727 33 N HA 0.364 5.104 4.740 -0.000 0.000 0.252 33 N C -3.306 172.220 175.510 0.027 0.000 1.283 33 N CA -1.486 51.571 53.050 0.013 0.000 0.782 33 N CB 1.193 39.688 38.487 0.013 0.000 1.199 33 N HN -0.090 nan 8.380 nan 0.000 0.520 34 P HA 0.020 nan 4.420 nan 0.000 0.265 34 P C -0.880 176.446 177.300 0.043 0.000 1.193 34 P CA 0.230 63.363 63.100 0.055 0.000 0.765 34 P CB 0.550 32.286 31.700 0.061 0.000 0.823 35 Q N 4.633 124.460 119.800 0.046 0.000 2.788 35 Q HA 0.160 4.500 4.340 -0.000 0.000 0.261 35 Q C -1.636 174.386 176.000 0.037 0.000 1.029 35 Q CA -1.586 54.239 55.803 0.037 0.000 0.848 35 Q CB 1.162 29.922 28.738 0.037 0.000 1.185 35 Q HN 0.432 nan 8.270 nan 0.000 0.482 36 P HA -0.147 nan 4.420 nan 0.000 0.222 36 P C 0.413 177.726 177.300 0.021 0.000 1.142 36 P CA 1.181 64.300 63.100 0.031 0.000 0.788 36 P CB 0.655 32.371 31.700 0.027 0.000 0.767 37 E N -1.545 118.664 120.200 0.015 0.000 2.651 37 E HA 0.135 4.485 4.350 -0.000 0.000 0.208 37 E C 1.182 177.787 176.600 0.009 0.000 0.997 37 E CA -0.292 56.108 56.400 0.001 0.000 1.020 37 E CB -0.716 28.981 29.700 -0.004 0.000 1.052 37 E HN -0.038 nan 8.360 nan 0.000 0.465 38 L N -0.039 121.197 121.223 0.023 0.000 2.201 38 L HA 0.056 4.396 4.340 -0.000 0.000 0.212 38 L C 0.777 177.670 176.870 0.039 0.000 1.105 38 L CA 1.658 56.518 54.840 0.033 0.000 0.775 38 L CB 0.185 42.267 42.059 0.040 0.000 0.913 38 L HN 0.218 nan 8.230 nan 0.000 0.440 39 L N -0.443 120.798 121.223 0.030 0.000 3.218 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 39 L C 0.363 177.240 176.870 0.012 0.000 1.287 39 L CA -0.305 54.557 54.840 0.036 0.000 1.024 39 L CB -0.026 42.056 42.059 0.039 0.000 1.409 39 L HN 0.030 nan 8.230 nan 0.000 0.580 40 K N 0.627 121.009 120.400 -0.030 0.000 2.489 40 K HA -0.005 4.315 4.320 -0.000 0.000 0.278 40 K C 0.165 176.692 176.600 -0.122 0.000 1.000 40 K CA 0.576 56.762 56.287 -0.169 0.000 1.012 40 K CB 0.131 32.468 32.500 -0.271 0.000 0.903 40 K HN 0.322 nan 8.250 nan 0.000 0.485 41 H N -0.059 119.033 119.070 0.036 0.000 3.433 41 H HA -0.137 4.419 4.556 -0.000 0.000 0.197 41 H C -0.642 174.707 175.328 0.035 0.000 1.059 41 H CA 0.764 56.832 56.048 0.034 0.000 1.185 41 H CB -0.538 29.243 29.762 0.032 0.000 1.106 41 H HN 0.417 nan 8.280 nan 0.000 0.329 42 K N 1.236 121.702 120.400 0.109 0.000 2.156 42 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 42 K C -0.239 176.394 176.600 0.055 0.000 0.950 42 K CA -0.714 55.621 56.287 0.081 0.000 0.849 42 K CB 2.526 35.064 32.500 0.064 0.000 1.100 42 K HN -0.027 nan 8.250 nan 0.000 0.434 43 V N 4.487 124.431 119.914 0.051 0.000 2.443 43 V HA 0.344 4.464 4.120 -0.000 0.000 0.293 43 V C -0.267 175.841 176.094 0.024 0.000 1.021 43 V CA -0.933 61.389 62.300 0.036 0.000 0.848 43 V CB 1.482 33.335 31.823 0.050 0.000 0.998 43 V HN 0.521 nan 8.190 nan 0.000 0.424 44 I N 3.636 124.203 120.570 -0.004 0.000 2.437 44 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 44 I C 0.598 176.693 176.117 -0.037 0.000 0.984 44 I CA -0.561 60.725 61.300 -0.023 0.000 1.214 44 I CB 1.743 39.716 38.000 -0.044 0.000 1.365 44 I HN 0.674 nan 8.210 nan 0.000 0.469 45 A N 4.192 126.986 122.820 -0.045 0.000 2.274 45 A HA 0.495 4.815 4.320 -0.000 0.000 0.309 45 A C 0.094 177.604 177.584 -0.124 0.000 1.226 45 A CA -0.362 51.636 52.037 -0.065 0.000 0.853 45 A CB 0.643 19.623 19.000 -0.032 0.000 1.146 45 A HN 0.655 nan 8.150 nan 0.000 0.518 46 S N 1.797 117.414 115.700 -0.138 0.000 2.474 46 S HA 0.434 4.904 4.470 -0.000 0.000 0.320 46 S C -0.770 173.711 174.600 -0.199 0.000 1.067 46 S CA -0.457 57.691 58.200 -0.087 0.000 1.127 46 S CB -0.459 62.727 63.200 -0.022 0.000 0.971 46 S HN 0.729 nan 8.310 nan 0.000 0.472 47 C N 6.378 125.526 119.300 -0.253 0.000 2.294 47 C HA 0.562 5.022 4.460 -0.000 0.000 0.319 47 C C -0.734 174.121 174.990 -0.225 0.000 1.164 47 C CA -0.917 57.740 59.018 -0.601 0.000 1.497 47 C CB -1.426 26.022 27.740 -0.487 0.000 2.061 47 C HN 0.792 nan 8.230 nan 0.000 0.438 48 F N 2.397 122.178 119.950 -0.281 0.000 2.411 48 F HA 0.468 4.995 4.527 -0.000 0.000 0.352 48 F C 0.428 176.257 175.800 0.047 0.000 1.123 48 F CA -0.995 57.015 58.000 0.017 0.000 1.044 48 F CB 0.761 39.766 39.000 0.007 0.000 1.135 48 F HN 0.513 nan 8.300 nan 0.000 0.461 49 F N 0.703 120.754 119.950 0.168 0.000 2.664 49 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 49 F C 0.567 176.368 175.800 0.000 0.000 1.092 49 F CA -0.144 57.899 58.000 0.072 0.000 1.305 49 F CB 0.076 38.996 39.000 -0.133 0.000 1.054 49 F HN 0.374 nan 8.300 nan 0.000 0.565 50 E N 0.138 120.482 120.200 0.240 0.000 2.366 50 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 50 E C -0.768 175.960 176.600 0.215 0.000 0.923 50 E CA -1.020 55.480 56.400 0.167 0.000 0.761 50 E CB 1.961 31.732 29.700 0.119 0.000 1.231 50 E HN -0.011 nan 8.360 nan 0.000 0.443 51 A N 1.921 124.825 122.820 0.140 0.000 2.586 51 A HA 0.380 4.700 4.320 -0.000 0.000 0.231 51 A C -0.057 177.619 177.584 0.154 0.000 1.055 51 A CA 0.922 53.030 52.037 0.118 0.000 0.756 51 A CB 0.359 19.403 19.000 0.074 0.000 0.988 51 A HN 0.404 nan 8.150 nan 0.000 0.509 52 S N 0.048 115.802 115.700 0.090 0.000 2.580 52 S HA 0.572 5.042 4.470 -0.000 0.000 0.281 52 S C 0.211 174.796 174.600 -0.025 0.000 1.129 52 S CA 0.139 58.382 58.200 0.071 0.000 0.862 52 S CB 1.003 64.271 63.200 0.114 0.000 1.090 52 S HN 0.876 nan 8.310 nan 0.000 0.451 53 T N 3.368 117.928 114.554 0.011 0.000 3.272 53 T HA 0.241 4.591 4.350 -0.000 0.000 0.247 53 T C 1.711 176.411 174.700 0.001 0.000 0.990 53 T CA 0.007 62.100 62.100 -0.011 0.000 1.213 53 T CB -0.251 68.625 68.868 0.014 0.000 1.124 53 T HN 0.509 nan 8.240 nan 0.000 0.401 54 R N 1.109 121.642 120.500 0.055 0.000 2.061 54 R HA -0.000 4.340 4.340 -0.000 0.000 0.230 54 R C 2.664 179.019 176.300 0.093 0.000 1.140 54 R CA 1.979 58.120 56.100 0.070 0.000 0.940 54 R CB -0.711 29.650 30.300 0.103 0.000 0.839 54 R HN 0.266 nan 8.270 nan 0.000 0.429 55 T N 0.568 115.231 114.554 0.181 0.000 2.607 55 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 55 T C 1.780 176.652 174.700 0.287 0.000 1.049 55 T CA 1.702 63.990 62.100 0.313 0.000 1.162 55 T CB -0.277 68.898 68.868 0.512 0.000 0.863 55 T HN 0.272 nan 8.240 nan 0.000 0.424 56 R N 0.578 121.055 120.500 -0.038 0.000 2.082 56 R HA -0.032 4.307 4.340 -0.000 0.000 0.234 56 R C 2.550 178.796 176.300 -0.090 0.000 1.136 56 R CA 1.429 57.291 56.100 -0.397 0.000 0.935 56 R CB -0.559 29.048 30.300 -1.156 0.000 0.842 56 R HN 0.350 nan 8.270 nan 0.000 0.430 57 L N 0.746 121.913 121.223 -0.092 0.000 2.079 57 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 57 L C 2.745 179.624 176.870 0.015 0.000 1.081 57 L CA 1.715 56.536 54.840 -0.031 0.000 0.752 57 L CB -0.570 41.466 42.059 -0.038 0.000 0.896 57 L HN 0.429 nan 8.230 nan 0.000 0.433 58 S N -0.498 115.212 115.700 0.017 0.000 2.368 58 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 58 S C 1.964 176.569 174.600 0.008 0.000 1.029 58 S CA 0.735 58.920 58.200 -0.025 0.000 0.988 58 S CB -0.773 62.386 63.200 -0.069 0.000 0.838 58 S HN 0.214 nan 8.310 nan 0.000 0.462 59 F N 2.536 122.493 119.950 0.011 0.000 2.069 59 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 59 F C 2.666 178.453 175.800 -0.021 0.000 1.113 59 F CA 1.605 59.620 58.000 0.025 0.000 1.214 59 F CB -0.721 38.341 39.000 0.103 0.000 0.978 59 F HN 0.282 nan 8.300 nan 0.000 0.474 60 E N -1.085 119.230 120.200 0.192 0.000 2.118 60 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 60 E C 2.078 178.690 176.600 0.020 0.000 0.992 60 E CA 1.829 58.254 56.400 0.042 0.000 0.804 60 E CB -0.304 29.416 29.700 0.033 0.000 0.741 60 E HN 0.346 nan 8.360 nan 0.000 0.458 61 T N 0.432 115.038 114.554 0.086 0.000 2.746 61 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 61 T C 2.111 176.844 174.700 0.055 0.000 1.039 61 T CA 1.256 63.421 62.100 0.110 0.000 1.142 61 T CB -0.191 68.700 68.868 0.038 0.000 0.866 61 T HN 0.045 nan 8.240 nan 0.000 0.444 62 S N 1.319 117.026 115.700 0.011 0.000 2.383 62 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 62 S C 2.081 176.692 174.600 0.018 0.000 1.030 62 S CA 1.239 59.436 58.200 -0.005 0.000 1.002 62 S CB -0.402 62.776 63.200 -0.036 0.000 0.829 62 S HN 0.441 nan 8.310 nan 0.000 0.467 63 M N 0.431 120.025 119.600 -0.010 0.000 2.086 63 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 63 M C 2.117 178.361 176.300 -0.093 0.000 1.067 63 M CA 1.346 56.599 55.300 -0.078 0.000 1.116 63 M CB -0.622 31.864 32.600 -0.190 0.000 1.348 63 M HN 0.304 nan 8.290 nan 0.000 0.407 64 H N 0.128 119.215 119.070 0.029 0.000 2.387 64 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 64 H C 2.197 177.531 175.328 0.010 0.000 1.090 64 H CA 1.170 57.226 56.048 0.013 0.000 1.332 64 H CB -0.341 29.425 29.762 0.006 0.000 1.386 64 H HN 0.246 nan 8.280 nan 0.000 0.516 65 R N 0.729 121.302 120.500 0.122 0.000 2.193 65 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 65 R C 2.100 178.435 176.300 0.060 0.000 1.110 65 R CA 0.409 56.555 56.100 0.076 0.000 0.988 65 R CB -0.400 29.932 30.300 0.053 0.000 0.871 65 R HN 0.363 nan 8.270 nan 0.000 0.458 66 L N -0.843 120.411 121.223 0.051 0.000 2.607 66 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 66 L C 0.888 177.776 176.870 0.030 0.000 1.123 66 L CA 0.391 55.255 54.840 0.040 0.000 0.890 66 L CB 0.184 42.266 42.059 0.039 0.000 1.103 66 L HN 0.304 nan 8.230 nan 0.000 0.468 67 G N 0.683 109.507 108.800 0.040 0.000 2.137 67 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 67 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 67 G C 0.231 175.138 174.900 0.012 0.000 1.002 67 G CA 0.129 45.245 45.100 0.026 0.000 0.702 67 G HN 0.479 nan 8.290 nan 0.000 0.515 68 A N -0.553 122.274 122.820 0.011 0.000 2.256 68 A HA 0.919 5.239 4.320 -0.000 0.000 0.318 68 A C 0.585 178.165 177.584 -0.007 0.000 1.103 68 A CA 0.429 52.464 52.037 -0.005 0.000 0.860 68 A CB 1.172 20.163 19.000 -0.015 0.000 1.182 68 A HN 0.953 nan 8.150 nan 0.000 0.501 69 S N -0.976 114.726 115.700 0.003 0.000 2.608 69 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 69 S C -0.444 174.137 174.600 -0.031 0.000 1.146 69 S CA -0.482 57.734 58.200 0.026 0.000 1.043 69 S CB 1.431 64.661 63.200 0.050 0.000 1.037 69 S HN 0.610 nan 8.310 nan 0.000 0.520 70 V N 2.046 121.948 119.914 -0.019 0.000 2.715 70 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 70 V C -0.420 175.677 176.094 0.004 0.000 1.054 70 V CA -0.659 61.614 62.300 -0.045 0.000 0.928 70 V CB 1.734 33.504 31.823 -0.089 0.000 1.007 70 V HN 0.616 nan 8.190 nan 0.000 0.437 71 V N 2.071 121.978 119.914 -0.013 0.000 3.048 71 V HA 1.022 5.142 4.120 -0.000 0.000 0.303 71 V C 0.020 176.090 176.094 -0.040 0.000 1.214 71 V CA 0.782 63.082 62.300 -0.001 0.000 0.984 71 V CB 1.840 33.672 31.823 0.015 0.000 1.054 71 V HN 1.440 nan 8.190 nan 0.000 0.430 72 G N 4.015 112.792 108.800 -0.038 0.000 2.398 72 G HA2 0.493 4.452 3.960 -0.000 0.000 0.251 72 G HA3 0.493 4.452 3.960 -0.000 0.000 0.251 72 G C -1.550 173.304 174.900 -0.077 0.000 1.277 72 G CA 0.158 45.145 45.100 -0.188 0.000 0.927 72 G HN 1.923 nan 8.290 nan 0.000 0.477 73 F N -1.415 118.523 119.950 -0.021 0.000 2.672 73 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 73 F C 0.470 176.245 175.800 -0.041 0.000 1.113 73 F CA -0.361 57.605 58.000 -0.057 0.000 0.996 73 F CB 1.370 40.303 39.000 -0.113 0.000 1.286 73 F HN 0.802 nan 8.300 nan 0.000 0.441 74 S N -0.903 114.897 115.700 0.168 0.000 2.557 74 S HA 0.328 4.798 4.470 -0.000 0.000 0.223 74 S C -0.508 174.180 174.600 0.146 0.000 0.969 74 S CA 0.383 58.648 58.200 0.107 0.000 0.927 74 S CB -0.364 62.828 63.200 -0.014 0.000 0.806 74 S HN 0.826 nan 8.310 nan 0.000 0.489 75 D N 0.604 121.105 120.400 0.169 0.000 2.977 75 D HA 0.319 4.959 4.640 -0.000 0.000 0.220 75 D C 0.398 176.629 176.300 -0.115 0.000 1.267 75 D CA -0.199 53.828 54.000 0.044 0.000 0.884 75 D CB 1.704 42.511 40.800 0.012 0.000 1.667 75 D HN -0.014 nan 8.370 nan 0.000 0.536 76 S N 2.061 117.631 115.700 -0.217 0.000 2.593 76 S HA 0.209 4.679 4.470 -0.000 0.000 0.217 76 S C 1.870 176.308 174.600 -0.269 0.000 0.966 76 S CA 0.487 58.420 58.200 -0.445 0.000 0.914 76 S CB 0.051 63.086 63.200 -0.274 0.000 0.776 76 S HN 0.527 nan 8.310 nan 0.000 0.523 77 A N 2.798 125.525 122.820 -0.155 0.000 2.024 77 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 77 A C 1.906 179.418 177.584 -0.120 0.000 1.164 77 A CA 1.431 53.406 52.037 -0.103 0.000 0.643 77 A CB -0.454 18.508 19.000 -0.062 0.000 0.806 77 A HN 0.622 nan 8.150 nan 0.000 0.451 78 N N -0.385 118.217 118.700 -0.163 0.000 2.187 78 N HA 0.036 4.776 4.740 -0.000 0.000 0.212 78 N C 0.337 175.734 175.510 -0.189 0.000 1.152 78 N CA 0.767 53.733 53.050 -0.140 0.000 0.872 78 N CB 0.367 38.798 38.487 -0.094 0.000 1.025 78 N HN 0.641 nan 8.380 nan 0.000 0.514 79 T N -2.296 112.070 114.554 -0.314 0.000 2.788 79 T HA 0.215 4.565 4.350 -0.000 0.000 0.287 79 T C 1.408 176.007 174.700 -0.167 0.000 1.007 79 T CA -0.322 61.582 62.100 -0.327 0.000 1.005 79 T CB 1.378 69.886 68.868 -0.599 0.000 1.012 79 T HN -0.185 nan 8.240 nan 0.000 0.530 80 S N 0.140 115.777 115.700 -0.104 0.000 2.481 80 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 80 S C 1.700 176.274 174.600 -0.043 0.000 0.996 80 S CA 0.344 58.511 58.200 -0.054 0.000 0.942 80 S CB -0.647 62.539 63.200 -0.023 0.000 0.768 80 S HN 0.657 nan 8.310 nan 0.000 0.520 81 L N 0.859 122.054 121.223 -0.047 0.000 2.313 81 L HA 0.140 4.480 4.340 -0.000 0.000 0.214 81 L C 1.948 178.809 176.870 -0.015 0.000 1.119 81 L CA 0.952 55.789 54.840 -0.006 0.000 0.809 81 L CB -0.475 41.621 42.059 0.062 0.000 0.933 81 L HN 0.346 nan 8.230 nan 0.000 0.449 82 G N -0.564 108.202 108.800 -0.057 0.000 2.441 82 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 82 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 82 G C 1.512 176.387 174.900 -0.042 0.000 1.164 82 G CA 0.065 45.133 45.100 -0.052 0.000 0.811 82 G HN 0.120 nan 8.290 nan 0.000 0.535 83 K N 0.303 120.674 120.400 -0.048 0.000 2.313 83 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 83 K C 1.811 178.396 176.600 -0.026 0.000 1.061 83 K CA 0.413 56.679 56.287 -0.035 0.000 0.980 83 K CB 0.322 32.798 32.500 -0.039 0.000 0.888 83 K HN 0.203 nan 8.250 nan 0.000 0.502 84 K N -0.064 120.321 120.400 -0.026 0.000 2.358 84 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 84 K C 0.414 177.005 176.600 -0.015 0.000 1.025 84 K CA 0.435 56.711 56.287 -0.018 0.000 1.104 84 K CB 0.822 33.312 32.500 -0.017 0.000 0.855 84 K HN 0.231 nan 8.250 nan 0.000 0.531 85 G N 2.720 111.511 108.800 -0.015 0.000 2.182 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 85 G C -0.335 174.556 174.900 -0.015 0.000 1.042 85 G CA 0.113 45.206 45.100 -0.013 0.000 0.775 85 G HN 0.443 nan 8.290 nan 0.000 0.501 86 E N 1.048 121.239 120.200 -0.015 0.000 2.331 86 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 86 E C 1.383 177.967 176.600 -0.026 0.000 1.036 86 E CA 0.095 56.483 56.400 -0.021 0.000 0.864 86 E CB 0.496 30.188 29.700 -0.015 0.000 1.035 86 E HN 0.434 nan 8.360 nan 0.000 0.408 87 T N 1.547 116.066 114.554 -0.058 0.000 2.802 87 T HA -0.009 4.341 4.350 -0.000 0.000 0.305 87 T C 1.112 175.749 174.700 -0.105 0.000 1.053 87 T CA -0.695 61.350 62.100 -0.092 0.000 1.058 87 T CB 0.798 69.578 68.868 -0.146 0.000 0.988 87 T HN 0.507 nan 8.240 nan 0.000 0.539 88 L N 1.756 122.898 121.223 -0.134 0.000 2.093 88 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 88 L C 2.664 179.385 176.870 -0.249 0.000 1.085 88 L CA 2.097 56.848 54.840 -0.148 0.000 0.755 88 L CB -1.647 40.273 42.059 -0.232 0.000 0.904 88 L HN 0.933 nan 8.230 nan 0.000 0.435 89 A N -0.340 122.217 122.820 -0.438 0.000 1.851 89 A HA -0.257 4.062 4.320 -0.000 0.000 0.216 89 A C 2.039 179.242 177.584 -0.634 0.000 1.195 89 A CA 2.099 53.578 52.037 -0.929 0.000 0.622 89 A CB -1.051 17.095 19.000 -1.423 0.000 0.831 89 A HN 0.525 nan 8.150 nan 0.000 0.444 90 D N -0.703 119.464 120.400 -0.388 0.000 2.149 90 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 90 D C 2.052 178.286 176.300 -0.110 0.000 0.990 90 D CA 1.809 55.690 54.000 -0.198 0.000 0.839 90 D CB -0.758 39.970 40.800 -0.120 0.000 0.948 90 D HN 0.436 nan 8.370 nan 0.000 0.460 91 T N 1.379 115.889 114.554 -0.073 0.000 2.684 91 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 91 T C 1.949 176.668 174.700 0.031 0.000 1.036 91 T CA 0.563 62.681 62.100 0.030 0.000 1.148 91 T CB -0.019 68.929 68.868 0.133 0.000 0.863 91 T HN 0.098 nan 8.240 nan 0.000 0.436 92 I N 1.333 121.894 120.570 -0.014 0.000 2.315 92 I HA -0.070 4.099 4.170 -0.000 0.000 0.248 92 I C 2.611 178.731 176.117 0.006 0.000 1.117 92 I CA 1.036 62.344 61.300 0.013 0.000 1.404 92 I CB -1.402 36.608 38.000 0.017 0.000 1.071 92 I HN 0.175 nan 8.210 nan 0.000 0.419 93 S N 0.909 116.601 115.700 -0.012 0.000 2.368 93 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 93 S C 2.136 176.692 174.600 -0.073 0.000 1.030 93 S CA 1.724 59.934 58.200 0.017 0.000 0.999 93 S CB -0.275 62.948 63.200 0.037 0.000 0.844 93 S HN 0.478 nan 8.310 nan 0.000 0.459 94 V N -0.147 119.694 119.914 -0.122 0.000 2.446 94 V HA 0.097 4.217 4.120 -0.000 0.000 0.244 94 V C 1.874 177.612 176.094 -0.592 0.000 1.039 94 V CA 1.039 63.173 62.300 -0.277 0.000 1.045 94 V CB -0.908 30.819 31.823 -0.160 0.000 0.681 94 V HN 0.422 nan 8.190 nan 0.000 0.459 95 I N 2.730 123.110 120.570 -0.317 0.000 2.454 95 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 95 I C 2.625 178.613 176.117 -0.215 0.000 1.156 95 I CA 1.837 62.992 61.300 -0.242 0.000 1.433 95 I CB -0.423 37.609 38.000 0.054 0.000 1.082 95 I HN 0.547 nan 8.210 nan 0.000 0.432 96 S N -0.614 114.991 115.700 -0.158 0.000 2.603 96 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 96 S C 1.729 176.268 174.600 -0.101 0.000 0.972 96 S CA 0.936 59.090 58.200 -0.077 0.000 0.935 96 S CB -0.825 62.362 63.200 -0.021 0.000 0.769 96 S HN 0.587 nan 8.310 nan 0.000 0.536 97 T N -2.506 111.902 114.554 -0.243 0.000 3.086 97 T HA 0.268 4.618 4.350 -0.000 0.000 0.250 97 T C 0.945 175.649 174.700 0.007 0.000 1.074 97 T CA -0.216 61.795 62.100 -0.148 0.000 0.988 97 T CB -0.355 68.404 68.868 -0.182 0.000 0.988 97 T HN 0.413 nan 8.240 nan 0.000 0.530 98 Y N 1.692 122.012 120.300 0.033 0.000 2.506 98 Y HA 0.455 5.005 4.550 -0.000 0.000 0.287 98 Y C 1.349 177.264 175.900 0.026 0.000 1.147 98 Y CA -1.095 57.023 58.100 0.030 0.000 1.241 98 Y CB -0.480 38.000 38.460 0.033 0.000 1.279 98 Y HN 0.246 nan 8.280 nan 0.000 0.527 99 V N -1.495 118.528 119.914 0.182 0.000 3.096 99 V HA 0.401 4.521 4.120 -0.000 0.000 0.319 99 V C 0.505 176.635 176.094 0.060 0.000 1.082 99 V CA -0.693 61.670 62.300 0.104 0.000 1.022 99 V CB 1.673 33.544 31.823 0.080 0.000 1.103 99 V HN 0.124 nan 8.190 nan 0.000 0.455 100 D N 0.897 121.324 120.400 0.044 0.000 2.346 100 D HA 0.437 5.077 4.640 -0.000 0.000 0.206 100 D C 0.558 176.862 176.300 0.007 0.000 1.001 100 D CA 1.453 55.469 54.000 0.028 0.000 0.871 100 D CB 1.265 42.087 40.800 0.036 0.000 0.943 100 D HN 0.930 nan 8.370 nan 0.000 0.518 101 A N 0.332 123.155 122.820 0.005 0.000 2.608 101 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 101 A C -1.656 175.914 177.584 -0.023 0.000 1.066 101 A CA -0.612 51.419 52.037 -0.009 0.000 0.676 101 A CB 1.169 20.161 19.000 -0.013 0.000 1.277 101 A HN 0.011 nan 8.150 nan 0.000 0.413 102 I N 1.445 121.996 120.570 -0.032 0.000 2.439 102 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 102 I C -0.910 175.130 176.117 -0.128 0.000 1.021 102 I CA -0.906 60.356 61.300 -0.063 0.000 1.091 102 I CB 1.957 39.942 38.000 -0.025 0.000 1.242 102 I HN 0.327 nan 8.210 nan 0.000 0.439 103 V N 7.343 127.124 119.914 -0.221 0.000 2.370 103 V HA 0.486 4.606 4.120 -0.000 0.000 0.279 103 V C -0.009 175.891 176.094 -0.324 0.000 1.029 103 V CA -0.337 61.744 62.300 -0.364 0.000 0.870 103 V CB 1.482 32.886 31.823 -0.698 0.000 0.984 103 V HN 0.706 nan 8.190 nan 0.000 0.451 104 M N 6.047 125.454 119.600 -0.322 0.000 2.446 104 M HA 0.634 5.114 4.480 -0.000 0.000 0.294 104 M C -1.244 174.811 176.300 -0.408 0.000 1.158 104 M CA -0.730 54.377 55.300 -0.322 0.000 0.899 104 M CB 2.501 35.054 32.600 -0.078 0.000 1.687 104 M HN 0.676 nan 8.290 nan 0.000 0.455 105 R N 3.165 123.343 120.500 -0.538 0.000 2.534 105 R HA 0.520 4.860 4.340 -0.000 0.000 0.301 105 R C -1.877 174.433 176.300 0.016 0.000 0.961 105 R CA -0.398 55.487 56.100 -0.359 0.000 0.871 105 R CB 1.324 31.279 30.300 -0.575 0.000 1.170 105 R HN 0.872 nan 8.270 nan 0.000 0.446 106 H N 4.364 123.383 119.070 -0.085 0.000 2.930 106 H HA 0.304 4.859 4.556 -0.000 0.000 0.371 106 H C -2.348 172.958 175.328 -0.036 0.000 1.169 106 H CA -2.068 53.938 56.048 -0.071 0.000 1.157 106 H CB 2.865 32.465 29.762 -0.270 0.000 1.789 106 H HN 0.392 nan 8.280 nan 0.000 0.547 107 P HA -0.064 nan 4.420 nan 0.000 0.219 107 P C -0.304 177.080 177.300 0.140 0.000 1.150 107 P CA 1.026 64.140 63.100 0.023 0.000 0.814 107 P CB 0.507 32.161 31.700 -0.077 0.000 0.787 108 Q N 0.123 120.128 119.800 0.340 0.000 2.235 108 Q HA 0.242 4.582 4.340 -0.000 0.000 0.250 108 Q C -0.316 175.721 176.000 0.062 0.000 0.909 108 Q CA -0.177 55.721 55.803 0.159 0.000 0.910 108 Q CB 0.335 29.138 28.738 0.108 0.000 1.223 108 Q HN 0.036 nan 8.270 nan 0.000 0.432 109 E N 0.449 120.668 120.200 0.032 0.000 2.376 109 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 109 E C 0.725 177.294 176.600 -0.052 0.000 1.009 109 E CA 1.074 57.478 56.400 0.006 0.000 0.902 109 E CB 0.461 30.176 29.700 0.024 0.000 0.972 109 E HN 0.769 nan 8.360 nan 0.000 0.439 110 G N 1.964 110.721 108.800 -0.072 0.000 2.176 110 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.232 110 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.232 110 G C 1.064 175.868 174.900 -0.160 0.000 0.986 110 G CA 0.354 45.393 45.100 -0.102 0.000 0.643 110 G HN 0.647 nan 8.290 nan 0.000 0.522 111 A N 0.326 123.004 122.820 -0.236 0.000 1.969 111 A HA 0.469 4.789 4.320 -0.000 0.000 0.218 111 A C 2.755 180.182 177.584 -0.262 0.000 1.169 111 A CA 2.491 54.295 52.037 -0.388 0.000 0.635 111 A CB -0.679 17.869 19.000 -0.752 0.000 0.810 111 A HN 1.745 nan 8.150 nan 0.000 0.445 112 A N -0.217 122.496 122.820 -0.179 0.000 1.930 112 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 112 A C 2.172 179.669 177.584 -0.145 0.000 1.175 112 A CA 1.859 53.812 52.037 -0.140 0.000 0.627 112 A CB -0.376 18.567 19.000 -0.094 0.000 0.815 112 A HN 0.464 nan 8.150 nan 0.000 0.443 113 R N -0.145 120.276 120.500 -0.130 0.000 2.075 113 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 113 R C 1.946 178.171 176.300 -0.126 0.000 1.126 113 R CA 1.543 57.564 56.100 -0.131 0.000 0.963 113 R CB -0.691 29.549 30.300 -0.100 0.000 0.858 113 R HN 0.497 nan 8.270 nan 0.000 0.435 114 L N -0.330 120.832 121.223 -0.103 0.000 2.201 114 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 114 L C 2.004 178.904 176.870 0.051 0.000 1.105 114 L CA 1.447 56.269 54.840 -0.029 0.000 0.775 114 L CB -0.325 41.704 42.059 -0.051 0.000 0.913 114 L HN 0.338 nan 8.230 nan 0.000 0.440 115 A N -0.336 122.458 122.820 -0.044 0.000 1.898 115 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 115 A C 2.348 179.910 177.584 -0.037 0.000 1.181 115 A CA 1.885 53.918 52.037 -0.007 0.000 0.620 115 A CB -1.163 17.789 19.000 -0.080 0.000 0.819 115 A HN 0.593 nan 8.150 nan 0.000 0.442 116 T N -1.654 112.774 114.554 -0.210 0.000 2.897 116 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 116 T C 1.245 175.809 174.700 -0.227 0.000 1.084 116 T CA 1.649 63.496 62.100 -0.422 0.000 1.123 116 T CB -0.448 67.941 68.868 -0.799 0.000 0.865 116 T HN 0.630 nan 8.240 nan 0.000 0.496 117 E N -0.448 119.644 120.200 -0.181 0.000 2.502 117 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 117 E C 0.266 176.498 176.600 -0.614 0.000 1.062 117 E CA 0.279 56.476 56.400 -0.339 0.000 0.867 117 E CB 0.004 29.485 29.700 -0.365 0.000 0.888 117 E HN 0.652 nan 8.360 nan 0.000 0.510 118 F N -1.351 118.553 119.950 -0.077 0.000 2.856 118 F HA 0.066 4.593 4.527 -0.000 0.000 0.338 118 F C 1.707 177.479 175.800 -0.046 0.000 1.100 118 F CA -0.121 57.844 58.000 -0.057 0.000 1.150 118 F CB 0.847 39.810 39.000 -0.062 0.000 1.101 118 F HN -0.077 nan 8.300 nan 0.000 0.548 119 S N -0.870 114.879 115.700 0.083 0.000 2.605 119 S HA 0.437 4.907 4.470 -0.000 0.000 0.217 119 S C 1.630 176.260 174.600 0.050 0.000 0.958 119 S CA 0.286 58.526 58.200 0.066 0.000 0.919 119 S CB -0.580 62.664 63.200 0.074 0.000 0.780 119 S HN 0.497 nan 8.310 nan 0.000 0.507 120 G N 3.500 112.316 108.800 0.025 0.000 2.672 120 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.324 120 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.324 120 G C 0.548 175.462 174.900 0.023 0.000 1.286 120 G CA 0.594 45.700 45.100 0.011 0.000 1.004 120 G HN 0.500 nan 8.290 nan 0.000 0.548 121 N N 0.653 119.352 118.700 -0.002 0.000 2.434 121 N HA 0.131 4.871 4.740 -0.000 0.000 0.196 121 N C 0.303 175.787 175.510 -0.043 0.000 1.183 121 N CA 0.556 53.587 53.050 -0.031 0.000 0.849 121 N CB 0.298 38.765 38.487 -0.032 0.000 0.992 121 N HN 0.300 nan 8.380 nan 0.000 0.460 122 V N 4.111 124.028 119.914 0.004 0.000 2.364 122 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 122 V C -1.965 174.161 176.094 0.054 0.000 1.036 122 V CA -1.642 60.662 62.300 0.007 0.000 0.880 122 V CB 1.616 33.452 31.823 0.022 0.000 0.991 122 V HN 0.011 nan 8.190 nan 0.000 0.460 123 P HA 0.127 nan 4.420 nan 0.000 0.268 123 P C -0.705 176.687 177.300 0.153 0.000 1.205 123 P CA 0.121 63.204 63.100 -0.028 0.000 0.771 123 P CB 1.227 32.842 31.700 -0.142 0.000 0.858 124 V N 4.678 124.831 119.914 0.399 0.000 2.459 124 V HA 0.264 4.384 4.120 -0.000 0.000 0.295 124 V C 0.225 176.380 176.094 0.101 0.000 1.029 124 V CA -0.615 61.773 62.300 0.147 0.000 0.874 124 V CB 1.416 33.238 31.823 -0.003 0.000 0.985 124 V HN 0.345 nan 8.190 nan 0.000 0.438 125 L N 4.253 125.483 121.223 0.012 0.000 2.305 125 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 125 L C 0.151 177.011 176.870 -0.018 0.000 1.013 125 L CA -0.247 54.609 54.840 0.026 0.000 0.819 125 L CB 1.384 43.453 42.059 0.016 0.000 1.227 125 L HN 0.576 nan 8.230 nan 0.000 0.417 126 N N 2.404 121.125 118.700 0.035 0.000 2.448 126 N HA 0.245 4.985 4.740 -0.000 0.000 0.250 126 N C 0.619 176.155 175.510 0.044 0.000 1.136 126 N CA 0.057 53.109 53.050 0.005 0.000 0.953 126 N CB 1.228 39.727 38.487 0.019 0.000 1.251 126 N HN 0.685 nan 8.380 nan 0.000 0.502 127 A N 2.436 125.225 122.820 -0.051 0.000 2.252 127 A HA 0.430 4.750 4.320 -0.000 0.000 0.207 127 A C 0.823 178.274 177.584 -0.222 0.000 1.194 127 A CA 0.378 52.409 52.037 -0.010 0.000 0.809 127 A CB -0.834 18.076 19.000 -0.149 0.000 0.814 127 A HN 0.850 nan 8.150 nan 0.000 0.482 128 G N 0.676 109.360 108.800 -0.194 0.000 3.088 128 G HA2 0.283 4.243 3.960 -0.000 0.000 0.620 128 G HA3 0.283 4.243 3.960 -0.000 0.000 0.620 128 G C -1.357 173.486 174.900 -0.095 0.000 1.375 128 G CA -0.270 44.693 45.100 -0.228 0.000 1.016 128 G HN 0.569 nan 8.290 nan 0.000 0.590 129 D N 1.955 122.338 120.400 -0.028 0.000 2.446 129 D HA 0.597 5.237 4.640 -0.000 0.000 0.251 129 D C 1.129 177.457 176.300 0.047 0.000 1.137 129 D CA 0.507 54.510 54.000 0.006 0.000 0.890 129 D CB 0.796 41.581 40.800 -0.026 0.000 1.071 129 D HN 1.915 nan 8.370 nan 0.000 0.528 130 G N 2.979 111.821 108.800 0.070 0.000 2.566 130 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 130 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 130 G C 0.542 175.511 174.900 0.115 0.000 1.225 130 G CA 0.487 45.641 45.100 0.090 0.000 0.966 130 G HN 1.168 nan 8.290 nan 0.000 0.560 131 S N 0.523 116.325 115.700 0.171 0.000 2.573 131 S HA 0.359 4.829 4.470 -0.000 0.000 0.244 131 S C 0.946 175.737 174.600 0.319 0.000 0.984 131 S CA 0.825 59.174 58.200 0.248 0.000 1.001 131 S CB 0.564 63.999 63.200 0.391 0.000 0.788 131 S HN 0.809 nan 8.310 nan 0.000 0.456 132 N N 1.741 120.580 118.700 0.232 0.000 2.349 132 N HA 0.115 4.855 4.740 -0.000 0.000 0.216 132 N C 0.106 175.787 175.510 0.285 0.000 1.025 132 N CA 0.828 54.025 53.050 0.245 0.000 1.074 132 N CB 0.162 38.710 38.487 0.102 0.000 1.323 132 N HN 0.253 nan 8.380 nan 0.000 0.560 133 Q N -0.475 119.430 119.800 0.175 0.000 2.348 133 Q HA 0.217 4.557 4.340 -0.000 0.000 0.271 133 Q C -1.134 174.982 176.000 0.193 0.000 1.067 133 Q CA -0.396 55.516 55.803 0.181 0.000 0.839 133 Q CB 1.821 30.635 28.738 0.128 0.000 1.354 133 Q HN 0.524 nan 8.270 nan 0.000 0.447 134 H N 1.852 120.992 119.070 0.117 0.000 2.597 134 H HA 0.262 4.818 4.556 -0.000 0.000 0.225 134 H C -2.185 173.221 175.328 0.129 0.000 1.422 134 H CA -2.200 53.922 56.048 0.124 0.000 1.335 134 H CB 0.596 30.434 29.762 0.126 0.000 1.783 134 H HN 0.263 nan 8.280 nan 0.000 0.513 135 P HA -0.189 nan 4.420 nan 0.000 0.215 135 P C 1.738 179.155 177.300 0.195 0.000 1.163 135 P CA 2.697 65.925 63.100 0.212 0.000 0.894 135 P CB 0.093 31.903 31.700 0.182 0.000 0.791 136 T N -3.411 111.297 114.554 0.256 0.000 2.962 136 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 136 T C 1.975 176.715 174.700 0.066 0.000 1.088 136 T CA 1.179 63.378 62.100 0.165 0.000 1.127 136 T CB -0.792 68.190 68.868 0.190 0.000 0.883 136 T HN 0.000 nan 8.240 nan 0.000 0.493 137 Q N 1.482 121.261 119.800 -0.036 0.000 2.020 137 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 137 Q C 2.439 178.416 176.000 -0.038 0.000 0.982 137 Q CA 2.393 58.026 55.803 -0.283 0.000 0.838 137 Q CB -1.173 27.017 28.738 -0.914 0.000 0.899 137 Q HN 0.518 nan 8.270 nan 0.000 0.423 138 T N 1.157 115.720 114.554 0.016 0.000 2.720 138 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 138 T C 1.692 176.453 174.700 0.101 0.000 1.037 138 T CA 1.457 63.597 62.100 0.067 0.000 1.144 138 T CB -0.326 68.595 68.868 0.088 0.000 0.864 138 T HN 0.233 nan 8.240 nan 0.000 0.444 139 L N 0.673 121.959 121.223 0.105 0.000 2.042 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 139 L C 2.472 179.431 176.870 0.148 0.000 1.076 139 L CA 1.282 56.195 54.840 0.121 0.000 0.749 139 L CB -0.692 41.422 42.059 0.092 0.000 0.893 139 L HN 0.356 nan 8.230 nan 0.000 0.432 140 L N -2.890 118.406 121.223 0.121 0.000 2.109 140 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 140 L C 1.948 178.964 176.870 0.243 0.000 1.086 140 L CA 1.523 56.472 54.840 0.181 0.000 0.760 140 L CB -0.940 41.181 42.059 0.104 0.000 0.910 140 L HN 0.026 nan 8.230 nan 0.000 0.437 141 D N 0.879 121.391 120.400 0.188 0.000 2.104 141 D HA -0.175 4.464 4.640 -0.000 0.000 0.194 141 D C 2.363 178.765 176.300 0.170 0.000 0.994 141 D CA 1.937 56.064 54.000 0.211 0.000 0.830 141 D CB -0.254 40.663 40.800 0.194 0.000 0.959 141 D HN 0.422 nan 8.370 nan 0.000 0.452 142 L N -0.211 121.096 121.223 0.141 0.000 2.046 142 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 142 L C 2.434 179.377 176.870 0.122 0.000 1.077 142 L CA 0.731 55.624 54.840 0.088 0.000 0.747 142 L CB -0.408 41.709 42.059 0.097 0.000 0.896 142 L HN -0.026 nan 8.230 nan 0.000 0.432 143 F N 0.802 120.793 119.950 0.068 0.000 2.171 143 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 143 F C 2.428 178.288 175.800 0.099 0.000 1.090 143 F CA 1.971 60.021 58.000 0.083 0.000 1.293 143 F CB -0.418 38.651 39.000 0.116 0.000 1.013 143 F HN -0.053 nan 8.300 nan 0.000 0.486 144 T N 1.300 115.939 114.554 0.142 0.000 2.737 144 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 144 T C 2.170 176.864 174.700 -0.010 0.000 1.038 144 T CA 1.844 64.011 62.100 0.110 0.000 1.144 144 T CB -0.435 68.604 68.868 0.285 0.000 0.866 144 T HN 0.245 nan 8.240 nan 0.000 0.434 145 I N 1.157 121.727 120.570 -0.000 0.000 2.163 145 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 145 I C 2.822 178.856 176.117 -0.138 0.000 1.085 145 I CA 1.506 62.767 61.300 -0.065 0.000 1.347 145 I CB -0.418 37.548 38.000 -0.057 0.000 1.044 145 I HN 0.242 nan 8.210 nan 0.000 0.408 146 Q N 1.116 120.823 119.800 -0.155 0.000 2.170 146 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 146 Q C 1.949 177.818 176.000 -0.218 0.000 0.976 146 Q CA 1.674 57.369 55.803 -0.180 0.000 0.858 146 Q CB -0.019 28.626 28.738 -0.155 0.000 0.907 146 Q HN 0.480 nan 8.270 nan 0.000 0.433 147 E N -0.977 119.049 120.200 -0.289 0.000 2.076 147 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 147 E C 1.894 178.366 176.600 -0.214 0.000 0.979 147 E CA 1.526 57.758 56.400 -0.279 0.000 0.807 147 E CB 0.114 29.607 29.700 -0.344 0.000 0.761 147 E HN 0.646 nan 8.360 nan 0.000 0.454 148 T N -1.182 113.222 114.554 -0.250 0.000 3.014 148 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 148 T C 1.709 176.254 174.700 -0.259 0.000 1.078 148 T CA 0.490 62.380 62.100 -0.351 0.000 1.135 148 T CB 0.220 68.744 68.868 -0.574 0.000 0.895 148 T HN -0.076 nan 8.240 nan 0.000 0.480 149 Q N 0.433 120.115 119.800 -0.197 0.000 2.402 149 Q HA 0.323 4.663 4.340 -0.000 0.000 0.231 149 Q C 1.925 177.851 176.000 -0.122 0.000 0.888 149 Q CA 0.874 56.587 55.803 -0.150 0.000 0.938 149 Q CB 0.290 28.948 28.738 -0.133 0.000 1.086 149 Q HN 0.711 nan 8.270 nan 0.000 0.543 150 G N 2.564 111.288 108.800 -0.127 0.000 2.159 150 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 150 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 150 G C 0.169 175.018 174.900 -0.085 0.000 0.977 150 G CA 0.657 45.697 45.100 -0.099 0.000 0.652 150 G HN 0.334 nan 8.290 nan 0.000 0.531 151 R N -1.225 119.212 120.500 -0.105 0.000 2.709 151 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 151 R C -0.777 175.424 176.300 -0.166 0.000 1.038 151 R CA -0.781 55.257 56.100 -0.103 0.000 0.872 151 R CB 0.008 30.265 30.300 -0.071 0.000 1.259 151 R HN 0.368 nan 8.270 nan 0.000 0.473 152 L N 0.292 121.383 121.223 -0.220 0.000 2.966 152 L HA 0.348 4.688 4.340 -0.000 0.000 0.262 152 L C -0.340 176.360 176.870 -0.284 0.000 1.165 152 L CA -0.180 54.405 54.840 -0.426 0.000 0.978 152 L CB 0.425 41.900 42.059 -0.974 0.000 1.337 152 L HN 0.493 nan 8.230 nan 0.000 0.563 153 D N 0.292 120.632 120.400 -0.100 0.000 2.326 153 D HA 0.202 4.841 4.640 -0.000 0.000 0.251 153 D C -0.056 176.209 176.300 -0.059 0.000 1.023 153 D CA -0.488 53.508 54.000 -0.007 0.000 0.966 153 D CB 0.992 41.822 40.800 0.051 0.000 1.156 153 D HN -0.044 nan 8.370 nan 0.000 0.494 154 N N -0.092 118.571 118.700 -0.063 0.000 2.678 154 N HA -0.207 4.533 4.740 -0.000 0.000 0.268 154 N C -0.909 174.511 175.510 -0.151 0.000 1.010 154 N CA 0.380 53.363 53.050 -0.111 0.000 0.784 154 N CB -0.968 37.484 38.487 -0.057 0.000 0.905 154 N HN 0.296 nan 8.380 nan 0.000 0.552 155 L N 0.073 121.157 121.223 -0.230 0.000 2.322 155 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 155 L C 0.144 176.799 176.870 -0.358 0.000 1.012 155 L CA -0.967 53.748 54.840 -0.208 0.000 0.815 155 L CB 1.360 43.302 42.059 -0.196 0.000 1.295 155 L HN 0.304 nan 8.230 nan 0.000 0.438 156 H N 0.597 119.602 119.070 -0.107 0.000 2.691 156 H HA 0.413 4.969 4.556 -0.000 0.000 0.281 156 H C -0.926 174.404 175.328 0.004 0.000 1.121 156 H CA -0.306 55.735 56.048 -0.013 0.000 1.254 156 H CB 1.098 30.930 29.762 0.117 0.000 1.390 156 H HN 0.095 nan 8.280 nan 0.000 0.491 157 V N 2.282 122.159 119.914 -0.062 0.000 2.398 157 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 157 V C 0.164 176.361 176.094 0.172 0.000 1.026 157 V CA -0.864 61.421 62.300 -0.025 0.000 0.868 157 V CB 1.454 33.133 31.823 -0.241 0.000 0.982 157 V HN 0.819 nan 8.190 nan 0.000 0.443 158 A N 6.454 129.410 122.820 0.225 0.000 2.303 158 A HA 0.894 5.214 4.320 -0.000 0.000 0.320 158 A C -0.484 177.260 177.584 0.266 0.000 1.192 158 A CA -0.592 51.606 52.037 0.270 0.000 0.821 158 A CB 0.870 19.952 19.000 0.137 0.000 1.188 158 A HN 0.830 nan 8.150 nan 0.000 0.492 159 M N 3.327 123.133 119.600 0.342 0.000 2.114 159 M HA 0.425 4.905 4.480 -0.000 0.000 0.332 159 M C -0.995 175.445 176.300 0.233 0.000 1.014 159 M CA -0.491 55.007 55.300 0.331 0.000 0.956 159 M CB 1.713 34.537 32.600 0.374 0.000 1.551 159 M HN 0.390 nan 8.290 nan 0.000 0.427 160 V N 2.074 122.076 119.914 0.146 0.000 2.769 160 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 160 V C 0.585 176.738 176.094 0.099 0.000 1.058 160 V CA -0.044 62.286 62.300 0.050 0.000 0.952 160 V CB 1.383 33.198 31.823 -0.013 0.000 1.019 160 V HN 1.116 nan 8.190 nan 0.000 0.445 161 G N 2.782 111.689 108.800 0.178 0.000 2.443 161 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.209 161 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.209 161 G C -0.619 174.389 174.900 0.181 0.000 1.176 161 G CA 0.063 45.294 45.100 0.219 0.000 1.074 161 G HN 0.830 nan 8.290 nan 0.000 0.577 162 D N 1.680 122.161 120.400 0.134 0.000 2.453 162 D HA 0.439 5.079 4.640 -0.000 0.000 0.223 162 D C 1.722 178.058 176.300 0.060 0.000 1.183 162 D CA -0.221 53.850 54.000 0.119 0.000 0.933 162 D CB 0.051 40.944 40.800 0.156 0.000 1.038 162 D HN 0.405 nan 8.370 nan 0.000 0.513 163 L N 3.027 124.261 121.223 0.017 0.000 2.446 163 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 163 L C 2.324 179.174 176.870 -0.033 0.000 1.116 163 L CA 0.189 54.997 54.840 -0.054 0.000 0.844 163 L CB -0.030 41.946 42.059 -0.139 0.000 0.970 163 L HN 0.295 nan 8.230 nan 0.000 0.457 164 K N 0.555 120.915 120.400 -0.066 0.000 1.980 164 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 164 K C 1.730 178.299 176.600 -0.051 0.000 1.043 164 K CA 1.482 57.678 56.287 -0.152 0.000 0.938 164 K CB -0.133 32.103 32.500 -0.439 0.000 0.724 164 K HN 0.089 nan 8.250 nan 0.000 0.438 165 Y N 0.571 120.942 120.300 0.118 0.000 2.529 165 Y HA 0.206 4.756 4.550 -0.000 0.000 0.290 165 Y C 0.914 176.799 175.900 -0.024 0.000 1.177 165 Y CA 0.190 58.352 58.100 0.103 0.000 1.305 165 Y CB -0.013 38.498 38.460 0.085 0.000 1.047 165 Y HN 0.105 nan 8.280 nan 0.000 0.522 166 G N 1.376 110.121 108.800 -0.091 0.000 2.519 166 G HA2 0.159 4.119 3.960 -0.000 0.000 0.306 166 G HA3 0.159 4.119 3.960 -0.000 0.000 0.306 166 G C 0.974 175.491 174.900 -0.638 0.000 0.965 166 G CA -0.638 44.328 45.100 -0.224 0.000 1.291 166 G HN 0.508 nan 8.290 nan 0.000 0.450 167 R N 1.313 121.667 120.500 -0.243 0.000 2.152 167 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 167 R C 2.121 178.429 176.300 0.015 0.000 1.117 167 R CA 1.697 57.748 56.100 -0.081 0.000 0.981 167 R CB -0.957 29.427 30.300 0.140 0.000 0.870 167 R HN 0.494 nan 8.270 nan 0.000 0.451 168 T N 0.490 115.078 114.554 0.057 0.000 2.708 168 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 168 T C 2.167 176.881 174.700 0.024 0.000 1.037 168 T CA 1.565 63.732 62.100 0.112 0.000 1.146 168 T CB -0.720 68.273 68.868 0.209 0.000 0.865 168 T HN 0.259 nan 8.240 nan 0.000 0.435 169 V N -0.585 119.301 119.914 -0.047 0.000 2.871 169 V HA 0.026 4.146 4.120 -0.000 0.000 0.256 169 V C 2.274 178.355 176.094 -0.022 0.000 1.082 169 V CA 1.157 63.405 62.300 -0.086 0.000 1.105 169 V CB -1.469 30.318 31.823 -0.059 0.000 0.713 169 V HN 0.605 nan 8.190 nan 0.000 0.473 170 H N 1.016 120.067 119.070 -0.032 0.000 2.357 170 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 170 H C 2.600 177.927 175.328 -0.001 0.000 1.082 170 H CA 1.470 57.495 56.048 -0.039 0.000 1.342 170 H CB 0.073 29.868 29.762 0.054 0.000 1.389 170 H HN 0.477 nan 8.280 nan 0.000 0.511 171 S N 0.657 116.456 115.700 0.164 0.000 2.377 171 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 171 S C 2.065 176.708 174.600 0.072 0.000 1.030 171 S CA 0.538 58.811 58.200 0.123 0.000 0.970 171 S CB -0.144 63.141 63.200 0.142 0.000 0.830 171 S HN 0.150 nan 8.310 nan 0.000 0.473 172 L N 2.088 123.323 121.223 0.020 0.000 2.017 172 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 172 L C 2.227 179.118 176.870 0.035 0.000 1.073 172 L CA 1.898 56.731 54.840 -0.011 0.000 0.745 172 L CB -1.472 40.478 42.059 -0.181 0.000 0.894 172 L HN 0.200 nan 8.230 nan 0.000 0.432 173 T N -0.462 114.082 114.554 -0.017 0.000 2.684 173 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 173 T C 1.782 176.422 174.700 -0.100 0.000 1.036 173 T CA 1.865 63.892 62.100 -0.121 0.000 1.148 173 T CB -0.238 68.469 68.868 -0.269 0.000 0.863 173 T HN 0.511 nan 8.240 nan 0.000 0.436 174 Q N 0.673 120.450 119.800 -0.039 0.000 2.124 174 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 174 Q C 2.698 178.741 176.000 0.072 0.000 0.977 174 Q CA 1.364 57.167 55.803 0.001 0.000 0.850 174 Q CB -0.331 28.426 28.738 0.033 0.000 0.901 174 Q HN 0.567 nan 8.270 nan 0.000 0.429 175 A N 1.262 124.155 122.820 0.122 0.000 1.841 175 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 175 A C 2.101 179.905 177.584 0.367 0.000 1.195 175 A CA 0.948 53.113 52.037 0.212 0.000 0.611 175 A CB -0.754 18.372 19.000 0.209 0.000 0.835 175 A HN 0.272 nan 8.150 nan 0.000 0.443 176 L N -0.475 120.957 121.223 0.348 0.000 2.187 176 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 176 L C 2.725 179.895 176.870 0.499 0.000 1.100 176 L CA 0.864 55.970 54.840 0.443 0.000 0.765 176 L CB -0.396 41.909 42.059 0.409 0.000 0.904 176 L HN 0.448 nan 8.230 nan 0.000 0.437 177 A N -0.568 122.449 122.820 0.329 0.000 2.235 177 A HA -0.076 4.244 4.320 -0.000 0.000 0.208 177 A C 2.029 179.697 177.584 0.139 0.000 1.172 177 A CA 0.729 52.894 52.037 0.213 0.000 0.786 177 A CB -0.236 18.788 19.000 0.040 0.000 0.804 177 A HN 0.334 nan 8.150 nan 0.000 0.479 178 K N -1.351 119.126 120.400 0.129 0.000 2.393 178 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 178 K C -0.634 175.807 176.600 -0.265 0.000 1.026 178 K CA -0.008 56.222 56.287 -0.094 0.000 1.064 178 K CB 0.197 32.581 32.500 -0.194 0.000 0.833 178 K HN 0.463 nan 8.250 nan 0.000 0.521 179 F N 1.114 121.099 119.950 0.059 0.000 2.461 179 F HA 0.217 4.744 4.527 -0.000 0.000 0.337 179 F C 0.587 176.410 175.800 0.038 0.000 1.079 179 F CA -0.949 57.077 58.000 0.043 0.000 1.032 179 F CB 0.688 39.712 39.000 0.040 0.000 1.327 179 F HN -0.164 nan 8.300 nan 0.000 0.491 180 D N -0.530 120.004 120.400 0.224 0.000 2.198 180 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 180 D C 0.483 176.826 176.300 0.072 0.000 1.010 180 D CA 0.020 54.089 54.000 0.114 0.000 0.880 180 D CB 1.564 42.408 40.800 0.072 0.000 1.209 180 D HN 0.775 nan 8.370 nan 0.000 0.451 181 G N 1.841 110.663 108.800 0.036 0.000 2.323 181 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.292 181 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.292 181 G C -0.126 174.719 174.900 -0.091 0.000 1.040 181 G CA -0.234 44.852 45.100 -0.022 0.000 0.942 181 G HN 0.471 nan 8.290 nan 0.000 0.506 182 N N -0.093 118.565 118.700 -0.070 0.000 2.473 182 N HA 0.486 5.226 4.740 -0.000 0.000 0.291 182 N C 0.127 175.452 175.510 -0.307 0.000 1.083 182 N CA -0.404 52.496 53.050 -0.250 0.000 0.951 182 N CB 1.417 39.748 38.487 -0.260 0.000 1.164 182 N HN 0.447 nan 8.380 nan 0.000 0.480 183 R N 1.919 122.087 120.500 -0.553 0.000 2.494 183 R HA 0.417 4.757 4.340 -0.000 0.000 0.305 183 R C -1.200 174.650 176.300 -0.751 0.000 0.959 183 R CA -0.452 55.348 56.100 -0.500 0.000 0.864 183 R CB 0.702 30.685 30.300 -0.528 0.000 1.159 183 R HN 0.364 nan 8.270 nan 0.000 0.446 184 F N 3.437 123.106 119.950 -0.467 0.000 2.469 184 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 184 F C -0.702 174.607 175.800 -0.818 0.000 1.103 184 F CA -0.645 57.030 58.000 -0.542 0.000 0.979 184 F CB 1.364 40.064 39.000 -0.499 0.000 1.137 184 F HN 0.393 nan 8.300 nan 0.000 0.463 185 Y N 2.939 123.143 120.300 -0.159 0.000 2.328 185 Y HA 0.500 5.050 4.550 -0.000 0.000 0.336 185 Y C -0.948 174.951 175.900 -0.001 0.000 0.960 185 Y CA -1.130 56.946 58.100 -0.041 0.000 1.134 185 Y CB 0.892 39.414 38.460 0.103 0.000 1.166 185 Y HN 0.302 nan 8.280 nan 0.000 0.464 186 F N 4.401 124.547 119.950 0.327 0.000 2.411 186 F HA 0.535 5.062 4.527 -0.000 0.000 0.352 186 F C -0.196 175.675 175.800 0.119 0.000 1.123 186 F CA -1.819 56.293 58.000 0.187 0.000 1.044 186 F CB 0.901 39.983 39.000 0.136 0.000 1.135 186 F HN 0.276 nan 8.300 nan 0.000 0.461 187 I N 3.743 124.437 120.570 0.207 0.000 2.437 187 I HA 0.707 4.877 4.170 -0.000 0.000 0.279 187 I C -0.408 175.631 176.117 -0.129 0.000 1.028 187 I CA -0.429 60.809 61.300 -0.105 0.000 1.142 187 I CB 0.977 38.747 38.000 -0.384 0.000 1.266 187 I HN 0.665 nan 8.210 nan 0.000 0.461 188 A N 6.610 129.488 122.820 0.097 0.000 2.589 188 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 188 A C -2.940 174.855 177.584 0.352 0.000 1.062 188 A CA -1.355 50.857 52.037 0.291 0.000 0.686 188 A CB 1.364 20.454 19.000 0.150 0.000 1.282 188 A HN 0.342 nan 8.150 nan 0.000 0.404 189 P HA 0.112 nan 4.420 nan 0.000 0.269 189 P C 0.255 177.640 177.300 0.141 0.000 1.217 189 P CA 0.254 63.478 63.100 0.207 0.000 0.783 189 P CB 0.621 32.397 31.700 0.127 0.000 0.898 190 D N 1.795 122.260 120.400 0.110 0.000 2.104 190 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 190 D C 1.746 178.076 176.300 0.051 0.000 0.994 190 D CA 1.863 55.910 54.000 0.077 0.000 0.830 190 D CB -0.395 40.444 40.800 0.066 0.000 0.959 190 D HN 0.333 nan 8.370 nan 0.000 0.452 191 A N -0.492 122.361 122.820 0.054 0.000 2.121 191 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 191 A C 1.555 179.153 177.584 0.024 0.000 1.154 191 A CA 0.719 52.782 52.037 0.044 0.000 0.679 191 A CB -0.257 18.782 19.000 0.065 0.000 0.795 191 A HN 0.398 nan 8.150 nan 0.000 0.458 192 L N -0.652 120.590 121.223 0.030 0.000 3.288 192 L HA 0.371 4.711 4.340 -0.000 0.000 0.293 192 L C 0.732 177.580 176.870 -0.037 0.000 1.294 192 L CA -0.495 54.338 54.840 -0.011 0.000 1.006 192 L CB 0.071 42.172 42.059 0.070 0.000 1.407 192 L HN 0.284 nan 8.230 nan 0.000 0.592 193 A N 0.593 123.385 122.820 -0.046 0.000 2.429 193 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 193 A C 0.248 177.721 177.584 -0.184 0.000 1.088 193 A CA -0.278 51.714 52.037 -0.075 0.000 0.784 193 A CB 0.203 19.175 19.000 -0.047 0.000 1.038 193 A HN 0.334 nan 8.150 nan 0.000 0.501 194 M N 1.957 121.377 119.600 -0.299 0.000 2.303 194 M HA 0.251 4.731 4.480 -0.000 0.000 0.350 194 M C -2.192 173.832 176.300 -0.461 0.000 1.518 194 M CA -1.589 53.416 55.300 -0.491 0.000 1.070 194 M CB -0.387 31.625 32.600 -0.980 0.000 1.910 194 M HN 0.331 nan 8.290 nan 0.000 0.458 195 P HA -0.085 nan 4.420 nan 0.000 0.268 195 P C -0.223 176.747 177.300 -0.549 0.000 1.189 195 P CA 0.171 62.971 63.100 -0.501 0.000 0.771 195 P CB 0.461 31.725 31.700 -0.726 0.000 0.822 196 Q N 2.217 121.814 119.800 -0.339 0.000 2.224 196 Q HA -0.176 4.163 4.340 -0.000 0.000 0.203 196 Q C 1.561 177.410 176.000 -0.251 0.000 0.970 196 Q CA 1.637 57.286 55.803 -0.257 0.000 0.865 196 Q CB -0.869 27.802 28.738 -0.111 0.000 0.922 196 Q HN 0.654 nan 8.270 nan 0.000 0.445 197 Y N -2.510 117.671 120.300 -0.199 0.000 2.616 197 Y HA 0.158 4.708 4.550 -0.000 0.000 0.296 197 Y C 1.319 177.096 175.900 -0.205 0.000 1.154 197 Y CA 0.336 58.330 58.100 -0.177 0.000 1.325 197 Y CB -0.229 38.135 38.460 -0.161 0.000 1.007 197 Y HN 0.068 nan 8.280 nan 0.000 0.542 198 I N -0.213 119.929 120.570 -0.713 0.000 2.927 198 I HA -0.111 4.059 4.170 -0.000 0.000 0.268 198 I C 2.075 177.911 176.117 -0.469 0.000 1.153 198 I CA 0.368 61.321 61.300 -0.577 0.000 1.459 198 I CB -0.014 37.544 38.000 -0.736 0.000 1.149 198 I HN 0.219 nan 8.210 nan 0.000 0.443 199 L N 0.487 121.381 121.223 -0.548 0.000 2.027 199 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 199 L C 2.061 178.746 176.870 -0.309 0.000 1.074 199 L CA 1.263 55.722 54.840 -0.634 0.000 0.745 199 L CB -0.857 40.754 42.059 -0.747 0.000 0.898 199 L HN 0.231 nan 8.230 nan 0.000 0.433 200 D N -0.072 120.216 120.400 -0.187 0.000 2.182 200 D HA -0.231 4.409 4.640 -0.000 0.000 0.201 200 D C 2.138 178.407 176.300 -0.052 0.000 0.986 200 D CA 1.170 55.132 54.000 -0.064 0.000 0.847 200 D CB -0.158 40.622 40.800 -0.033 0.000 0.942 200 D HN 0.218 nan 8.370 nan 0.000 0.467 201 M N 0.295 119.839 119.600 -0.094 0.000 2.132 201 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 201 M C 1.934 178.197 176.300 -0.062 0.000 1.065 201 M CA 1.017 56.277 55.300 -0.066 0.000 1.122 201 M CB -0.303 32.250 32.600 -0.078 0.000 1.365 201 M HN 0.012 nan 8.290 nan 0.000 0.411 202 L N -0.033 121.120 121.223 -0.117 0.000 2.093 202 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 202 L C 2.083 179.012 176.870 0.098 0.000 1.085 202 L CA 1.095 55.906 54.840 -0.048 0.000 0.755 202 L CB -0.967 40.986 42.059 -0.176 0.000 0.904 202 L HN 0.237 nan 8.230 nan 0.000 0.435 203 D N 0.058 120.534 120.400 0.127 0.000 2.097 203 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 203 D C 1.997 178.349 176.300 0.087 0.000 0.989 203 D CA 1.197 55.297 54.000 0.167 0.000 0.827 203 D CB -0.100 40.801 40.800 0.168 0.000 0.966 203 D HN 0.338 nan 8.370 nan 0.000 0.456 204 E N 0.533 120.763 120.200 0.050 0.000 2.171 204 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 204 E C 1.477 178.096 176.600 0.031 0.000 0.997 204 E CA 0.969 57.388 56.400 0.032 0.000 0.810 204 E CB 0.229 29.939 29.700 0.015 0.000 0.738 204 E HN 0.077 nan 8.360 nan 0.000 0.467 205 K N -0.959 119.464 120.400 0.037 0.000 2.400 205 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 205 K C 0.829 177.460 176.600 0.051 0.000 1.033 205 K CA 0.702 57.012 56.287 0.038 0.000 1.021 205 K CB 0.755 33.278 32.500 0.038 0.000 0.808 205 K HN 0.277 nan 8.250 nan 0.000 0.505 206 G N 2.532 111.371 108.800 0.065 0.000 2.256 206 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.272 206 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.272 206 G C -0.049 174.896 174.900 0.075 0.000 1.076 206 G CA -0.030 45.108 45.100 0.062 0.000 0.882 206 G HN 0.232 nan 8.290 nan 0.000 0.497 207 I N 0.384 121.028 120.570 0.124 0.000 2.460 207 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 207 I C 0.831 177.064 176.117 0.193 0.000 0.989 207 I CA -0.829 60.566 61.300 0.157 0.000 1.173 207 I CB 1.937 40.062 38.000 0.209 0.000 1.338 207 I HN 0.310 nan 8.210 nan 0.000 0.456 208 A N 7.498 130.378 122.820 0.100 0.000 2.328 208 A HA 0.587 4.907 4.320 -0.000 0.000 0.284 208 A C -0.910 176.702 177.584 0.045 0.000 1.160 208 A CA -0.301 51.725 52.037 -0.019 0.000 0.818 208 A CB 0.329 19.264 19.000 -0.109 0.000 1.087 208 A HN 0.805 nan 8.150 nan 0.000 0.504 209 W N 0.957 122.160 121.300 -0.162 0.000 3.167 209 W HA 0.692 5.352 4.660 -0.000 0.000 0.324 209 W C -0.977 175.387 176.519 -0.260 0.000 1.230 209 W CA -0.462 56.699 57.345 -0.307 0.000 1.184 209 W CB 0.850 30.134 29.460 -0.294 0.000 1.414 209 W HN 1.167 nan 8.180 nan 0.000 0.551 210 S N 1.189 116.780 115.700 -0.181 0.000 2.547 210 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 210 S C -1.296 173.206 174.600 -0.163 0.000 1.150 210 S CA -1.018 57.020 58.200 -0.271 0.000 0.850 210 S CB 1.910 64.923 63.200 -0.312 0.000 1.118 210 S HN 0.536 nan 8.310 nan 0.000 0.461 211 L N 2.947 124.073 121.223 -0.162 0.000 2.375 211 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 211 L C -0.112 176.516 176.870 -0.403 0.000 1.107 211 L CA -0.517 54.284 54.840 -0.065 0.000 0.806 211 L CB 0.612 42.731 42.059 0.099 0.000 1.146 211 L HN 0.705 nan 8.230 nan 0.000 0.447 212 H N 0.270 119.418 119.070 0.130 0.000 3.012 212 H HA 0.198 4.754 4.556 -0.000 0.000 0.367 212 H C -0.314 175.043 175.328 0.048 0.000 1.211 212 H CA -0.558 55.533 56.048 0.073 0.000 1.139 212 H CB 2.234 32.022 29.762 0.042 0.000 1.838 212 H HN 0.575 nan 8.280 nan 0.000 0.550 213 S N -0.054 115.765 115.700 0.198 0.000 2.593 213 S HA 0.202 4.672 4.470 -0.000 0.000 0.236 213 S C 0.464 175.210 174.600 0.244 0.000 0.991 213 S CA -0.314 58.021 58.200 0.226 0.000 0.963 213 S CB 0.440 63.782 63.200 0.236 0.000 0.865 213 S HN 0.414 nan 8.310 nan 0.000 0.488 214 S N 0.027 115.790 115.700 0.106 0.000 2.540 214 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 214 S C 0.493 175.062 174.600 -0.050 0.000 1.123 214 S CA -0.834 57.412 58.200 0.077 0.000 0.907 214 S CB 0.922 64.170 63.200 0.079 0.000 1.081 214 S HN 0.232 nan 8.310 nan 0.000 0.476 215 I N 2.767 123.313 120.570 -0.040 0.000 2.286 215 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 215 I C 2.441 178.486 176.117 -0.120 0.000 1.104 215 I CA 0.943 62.186 61.300 -0.095 0.000 1.397 215 I CB -0.244 37.737 38.000 -0.033 0.000 1.072 215 I HN 0.768 nan 8.210 nan 0.000 0.417 216 E N 1.041 121.203 120.200 -0.063 0.000 2.273 216 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 216 E C 1.908 178.422 176.600 -0.142 0.000 1.002 216 E CA 1.146 57.497 56.400 -0.081 0.000 0.828 216 E CB 0.077 29.771 29.700 -0.010 0.000 0.747 216 E HN 0.453 nan 8.360 nan 0.000 0.491 217 E N -0.747 119.355 120.200 -0.162 0.000 2.204 217 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 217 E C 1.857 178.213 176.600 -0.406 0.000 0.989 217 E CA 1.452 57.708 56.400 -0.239 0.000 0.824 217 E CB 0.307 29.862 29.700 -0.241 0.000 0.756 217 E HN 0.336 nan 8.360 nan 0.000 0.477 218 V N -2.795 116.846 119.914 -0.455 0.000 3.556 218 V HA 0.112 4.232 4.120 -0.000 0.000 0.287 218 V C 1.822 177.646 176.094 -0.450 0.000 1.422 218 V CA 0.013 61.941 62.300 -0.619 0.000 1.038 218 V CB 0.462 31.776 31.823 -0.850 0.000 0.850 218 V HN 0.036 nan 8.190 nan 0.000 0.437 219 M N 3.132 122.543 119.600 -0.316 0.000 2.108 219 M HA -0.099 4.381 4.480 -0.000 0.000 0.257 219 M C 2.039 178.175 176.300 -0.273 0.000 1.071 219 M CA 2.636 57.778 55.300 -0.263 0.000 1.093 219 M CB -0.903 31.561 32.600 -0.227 0.000 1.345 219 M HN 0.490 nan 8.290 nan 0.000 0.403 220 A N -0.916 121.736 122.820 -0.279 0.000 1.969 220 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 220 A C 1.774 179.205 177.584 -0.254 0.000 1.169 220 A CA 1.931 53.819 52.037 -0.249 0.000 0.635 220 A CB -0.655 18.212 19.000 -0.222 0.000 0.810 220 A HN 0.680 nan 8.150 nan 0.000 0.445 221 E N -0.450 119.559 120.200 -0.319 0.000 2.476 221 E HA 0.184 4.533 4.350 -0.000 0.000 0.199 221 E C 0.444 176.864 176.600 -0.300 0.000 1.021 221 E CA 0.308 56.491 56.400 -0.362 0.000 0.907 221 E CB 0.044 29.484 29.700 -0.433 0.000 0.974 221 E HN 0.474 nan 8.360 nan 0.000 0.489 222 V N -0.398 119.376 119.914 -0.234 0.000 2.686 222 V HA 0.153 4.273 4.120 -0.000 0.000 0.295 222 V C 0.377 176.441 176.094 -0.050 0.000 1.055 222 V CA -0.227 62.021 62.300 -0.086 0.000 1.050 222 V CB 1.418 33.178 31.823 -0.105 0.000 0.984 222 V HN -0.076 nan 8.190 nan 0.000 0.482 223 D N 2.512 122.923 120.400 0.017 0.000 2.338 223 D HA 0.259 4.899 4.640 -0.000 0.000 0.208 223 D C 0.239 176.529 176.300 -0.017 0.000 0.997 223 D CA 0.940 54.933 54.000 -0.011 0.000 0.880 223 D CB 0.784 41.585 40.800 0.002 0.000 0.980 223 D HN 0.437 nan 8.370 nan 0.000 0.509 224 I N 1.705 122.282 120.570 0.012 0.000 2.571 224 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 224 I C -1.014 175.154 176.117 0.085 0.000 1.115 224 I CA -0.796 60.533 61.300 0.047 0.000 1.045 224 I CB 2.502 40.535 38.000 0.055 0.000 1.238 224 I HN -0.197 nan 8.210 nan 0.000 0.424 225 L N 8.301 129.583 121.223 0.099 0.000 2.313 225 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 225 L C -1.381 175.589 176.870 0.166 0.000 1.028 225 L CA -0.386 54.515 54.840 0.102 0.000 0.871 225 L CB 0.633 42.714 42.059 0.037 0.000 1.242 225 L HN 0.419 nan 8.230 nan 0.000 0.434 226 Y N 5.925 126.257 120.300 0.054 0.000 2.535 226 Y HA 0.461 5.011 4.550 -0.000 0.000 0.349 226 Y C -0.079 175.808 175.900 -0.021 0.000 0.992 226 Y CA -0.546 57.577 58.100 0.038 0.000 1.248 226 Y CB 0.495 38.993 38.460 0.064 0.000 1.124 226 Y HN 0.485 nan 8.280 nan 0.000 0.520 227 M N 4.370 123.847 119.600 -0.205 0.000 2.274 227 M HA 0.317 4.797 4.480 -0.000 0.000 0.344 227 M C 0.191 176.077 176.300 -0.689 0.000 1.161 227 M CA -0.097 55.044 55.300 -0.265 0.000 1.126 227 M CB 1.113 33.624 32.600 -0.149 0.000 1.522 227 M HN 0.656 nan 8.290 nan 0.000 0.461 228 T N -0.260 114.042 114.554 -0.419 0.000 2.896 228 T HA 0.660 5.010 4.350 -0.000 0.000 0.297 228 T C -0.574 174.069 174.700 -0.095 0.000 1.108 228 T CA -1.136 60.717 62.100 -0.412 0.000 1.004 228 T CB 2.588 71.401 68.868 -0.092 0.000 1.159 228 T HN 0.743 nan 8.240 nan 0.000 0.499 229 R N 1.057 121.585 120.500 0.046 0.000 2.404 229 R HA 0.585 4.925 4.340 -0.000 0.000 0.291 229 R C -0.697 175.670 176.300 0.112 0.000 1.025 229 R CA -0.686 55.500 56.100 0.144 0.000 0.991 229 R CB 0.993 31.406 30.300 0.188 0.000 1.053 229 R HN 0.600 nan 8.270 nan 0.000 0.479 230 V N 5.459 125.437 119.914 0.107 0.000 2.450 230 V HA -0.047 4.073 4.120 -0.000 0.000 0.281 230 V C 0.447 176.602 176.094 0.103 0.000 1.019 230 V CA 0.291 62.659 62.300 0.113 0.000 1.062 230 V CB 1.081 32.960 31.823 0.094 0.000 0.979 230 V HN 0.750 nan 8.190 nan 0.000 0.477 231 Q N 4.827 124.706 119.800 0.132 0.000 3.034 231 Q HA -0.056 4.284 4.340 -0.000 0.000 0.249 231 Q C 1.564 177.570 176.000 0.011 0.000 1.282 231 Q CA 0.138 55.993 55.803 0.087 0.000 0.918 231 Q CB -0.409 28.409 28.738 0.133 0.000 1.772 231 Q HN 0.779 nan 8.270 nan 0.000 0.498 232 K N 1.500 121.910 120.400 0.016 0.000 2.107 232 K HA -0.266 4.054 4.320 -0.000 0.000 0.211 232 K C 0.659 177.234 176.600 -0.042 0.000 1.049 232 K CA 2.094 58.371 56.287 -0.017 0.000 0.927 232 K CB 0.319 32.802 32.500 -0.029 0.000 0.714 232 K HN 0.261 nan 8.250 nan 0.000 0.452 233 E N -0.152 120.025 120.200 -0.037 0.000 2.409 233 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 233 E C 1.546 178.096 176.600 -0.083 0.000 1.024 233 E CA 0.986 57.363 56.400 -0.038 0.000 0.861 233 E CB 0.080 29.773 29.700 -0.013 0.000 0.788 233 E HN 0.398 nan 8.360 nan 0.000 0.521 234 R N -0.117 120.272 120.500 -0.186 0.000 2.344 234 R HA 0.262 4.602 4.340 -0.000 0.000 0.209 234 R C 0.119 176.049 176.300 -0.616 0.000 0.886 234 R CA -0.254 55.613 56.100 -0.388 0.000 1.040 234 R CB 0.337 30.345 30.300 -0.486 0.000 1.114 234 R HN 0.080 nan 8.270 nan 0.000 0.547 235 L N 2.718 123.701 121.223 -0.399 0.000 2.525 235 L HA -0.013 4.327 4.340 -0.000 0.000 0.278 235 L C 0.427 177.300 176.870 0.005 0.000 1.218 235 L CA 0.247 54.988 54.840 -0.165 0.000 0.878 235 L CB 0.140 42.286 42.059 0.146 0.000 1.127 235 L HN 0.127 nan 8.230 nan 0.000 0.492 236 D N 4.913 125.312 120.400 -0.001 0.000 2.304 236 D HA 0.116 4.756 4.640 -0.000 0.000 0.250 236 D C -1.781 174.313 176.300 -0.345 0.000 1.107 236 D CA -1.761 52.190 54.000 -0.082 0.000 0.885 236 D CB 2.031 42.820 40.800 -0.019 0.000 1.192 236 D HN 0.209 nan 8.370 nan 0.000 0.436 237 P HA -0.220 nan 4.420 nan 0.000 0.219 237 P C 1.239 178.047 177.300 -0.820 0.000 1.153 237 P CA 1.637 63.748 63.100 -1.648 0.000 0.865 237 P CB 0.017 31.204 31.700 -0.854 0.000 0.788 238 S N -1.484 113.998 115.700 -0.363 0.000 2.595 238 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 238 S C 0.948 175.502 174.600 -0.077 0.000 0.974 238 S CA 0.776 58.879 58.200 -0.162 0.000 0.942 238 S CB -0.965 62.184 63.200 -0.085 0.000 0.766 238 S HN 0.303 nan 8.310 nan 0.000 0.536 239 E N -0.621 119.532 120.200 -0.078 0.000 2.876 239 E HA 0.181 4.531 4.350 -0.000 0.000 0.208 239 E C -0.395 176.337 176.600 0.219 0.000 0.981 239 E CA -0.299 56.150 56.400 0.082 0.000 1.174 239 E CB 0.189 29.977 29.700 0.146 0.000 1.047 239 E HN 0.421 nan 8.360 nan 0.000 0.477 240 Y N 0.319 120.641 120.300 0.035 0.000 2.632 240 Y HA 0.116 4.666 4.550 -0.000 0.000 0.301 240 Y C 2.019 177.932 175.900 0.022 0.000 1.172 240 Y CA 0.049 58.164 58.100 0.025 0.000 1.328 240 Y CB -0.339 38.130 38.460 0.015 0.000 1.016 240 Y HN 0.185 nan 8.280 nan 0.000 0.529 241 A N -0.537 122.388 122.820 0.176 0.000 2.208 241 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 241 A C 1.734 179.364 177.584 0.076 0.000 1.161 241 A CA 0.640 52.737 52.037 0.100 0.000 0.782 241 A CB -0.212 18.831 19.000 0.071 0.000 0.816 241 A HN 0.303 nan 8.150 nan 0.000 0.477 242 N N -0.000 118.762 118.700 0.103 0.000 2.205 242 N HA 0.006 4.745 4.740 -0.000 0.000 0.201 242 N C 1.686 177.240 175.510 0.073 0.000 1.128 242 N CA 1.087 54.186 53.050 0.082 0.000 0.867 242 N CB 0.501 39.055 38.487 0.110 0.000 0.996 242 N HN 0.395 nan 8.380 nan 0.000 0.503 243 V N -0.419 119.535 119.914 0.068 0.000 2.282 243 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 243 V C 1.203 177.306 176.094 0.015 0.000 1.057 243 V CA 1.338 63.654 62.300 0.028 0.000 1.032 243 V CB -0.756 31.045 31.823 -0.036 0.000 0.645 243 V HN 0.072 nan 8.190 nan 0.000 0.447 244 K N 1.481 121.883 120.400 0.004 0.000 2.368 244 K HA 0.470 4.790 4.320 -0.000 0.000 0.282 244 K C 0.371 176.964 176.600 -0.011 0.000 1.035 244 K CA 0.224 56.507 56.287 -0.006 0.000 0.973 244 K CB 0.778 33.269 32.500 -0.015 0.000 0.957 244 K HN 0.608 nan 8.250 nan 0.000 0.474 245 A N 3.785 126.603 122.820 -0.003 0.000 2.545 245 A HA -0.068 4.251 4.320 -0.000 0.000 0.253 245 A C 1.002 178.538 177.584 -0.080 0.000 1.074 245 A CA 0.273 52.309 52.037 -0.001 0.000 0.760 245 A CB 0.321 19.341 19.000 0.033 0.000 1.005 245 A HN 1.008 nan 8.150 nan 0.000 0.506 246 Q N 1.508 121.194 119.800 -0.190 0.000 2.096 246 Q HA 0.027 4.367 4.340 -0.000 0.000 0.197 246 Q C -0.766 174.859 176.000 -0.626 0.000 0.964 246 Q CA 0.916 56.427 55.803 -0.486 0.000 0.838 246 Q CB 0.110 28.377 28.738 -0.784 0.000 0.906 246 Q HN 0.775 nan 8.270 nan 0.000 0.444 247 F N 0.517 120.496 119.950 0.047 0.000 2.388 247 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 247 F C -0.659 175.163 175.800 0.037 0.000 1.122 247 F CA -0.920 57.106 58.000 0.045 0.000 1.056 247 F CB 1.434 40.465 39.000 0.053 0.000 1.155 247 F HN -0.312 nan 8.300 nan 0.000 0.461 248 V N 5.174 125.182 119.914 0.157 0.000 2.378 248 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 248 V C -0.532 175.622 176.094 0.101 0.000 1.016 248 V CA -0.766 61.594 62.300 0.101 0.000 0.840 248 V CB 1.700 33.556 31.823 0.054 0.000 0.994 248 V HN 0.538 nan 8.190 nan 0.000 0.431 249 L N 6.753 128.028 121.223 0.087 0.000 2.278 249 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 249 L C 0.169 177.079 176.870 0.067 0.000 1.072 249 L CA 0.438 55.324 54.840 0.076 0.000 0.819 249 L CB 0.373 42.473 42.059 0.067 0.000 1.176 249 L HN 0.499 nan 8.230 nan 0.000 0.435 250 R N 3.035 123.576 120.500 0.069 0.000 2.720 250 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 250 R C 0.797 177.144 176.300 0.078 0.000 0.991 250 R CA 0.132 56.271 56.100 0.066 0.000 1.010 250 R CB 1.649 31.982 30.300 0.055 0.000 1.141 250 R HN 0.772 nan 8.270 nan 0.000 0.494 251 A N 0.791 123.660 122.820 0.081 0.000 1.972 251 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 251 A C 1.693 179.333 177.584 0.093 0.000 1.169 251 A CA 2.160 54.255 52.037 0.096 0.000 0.635 251 A CB -0.458 18.596 19.000 0.090 0.000 0.810 251 A HN 0.751 nan 8.150 nan 0.000 0.446 252 S N -0.294 115.447 115.700 0.069 0.000 2.555 252 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 252 S C 0.683 175.347 174.600 0.108 0.000 0.978 252 S CA 1.006 59.237 58.200 0.052 0.000 0.934 252 S CB -0.249 62.954 63.200 0.006 0.000 0.766 252 S HN 0.533 nan 8.310 nan 0.000 0.533 253 D N 1.228 121.701 120.400 0.122 0.000 2.339 253 D HA 0.206 4.846 4.640 -0.000 0.000 0.217 253 D C 0.923 177.299 176.300 0.126 0.000 1.050 253 D CA 0.252 54.345 54.000 0.156 0.000 0.856 253 D CB 0.129 40.981 40.800 0.087 0.000 0.922 253 D HN 0.447 nan 8.370 nan 0.000 0.518 254 L N 1.304 122.599 121.223 0.119 0.000 2.685 254 L HA 0.068 4.408 4.340 -0.000 0.000 0.233 254 L C 2.105 179.006 176.870 0.052 0.000 1.173 254 L CA -0.151 54.693 54.840 0.007 0.000 0.961 254 L CB -0.199 41.875 42.059 0.024 0.000 1.217 254 L HN 0.103 nan 8.230 nan 0.000 0.478 255 H N -0.860 118.202 119.070 -0.014 0.000 2.389 255 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 255 H C 0.984 176.301 175.328 -0.019 0.000 1.081 255 H CA 1.033 57.081 56.048 -0.000 0.000 1.345 255 H CB -0.188 29.574 29.762 0.001 0.000 1.393 255 H HN 0.287 nan 8.280 nan 0.000 0.520 256 N N 1.334 119.701 118.700 -0.555 0.000 2.336 256 N HA 0.164 4.904 4.740 -0.000 0.000 0.189 256 N C 0.455 175.817 175.510 -0.246 0.000 1.113 256 N CA 0.544 53.361 53.050 -0.388 0.000 0.858 256 N CB 0.308 38.501 38.487 -0.491 0.000 0.970 256 N HN 0.415 nan 8.380 nan 0.000 0.471 257 A N 1.365 124.047 122.820 -0.230 0.000 2.520 257 A HA 0.052 4.372 4.320 -0.000 0.000 0.235 257 A C 0.506 178.011 177.584 -0.132 0.000 1.065 257 A CA 0.034 51.928 52.037 -0.237 0.000 0.764 257 A CB 0.310 19.050 19.000 -0.433 0.000 1.002 257 A HN 0.141 nan 8.150 nan 0.000 0.502 258 K N 1.367 121.696 120.400 -0.119 0.000 2.355 258 K HA 0.276 4.596 4.320 -0.000 0.000 0.270 258 K C 1.372 177.997 176.600 0.042 0.000 1.003 258 K CA 0.302 56.556 56.287 -0.056 0.000 0.957 258 K CB 0.581 33.036 32.500 -0.075 0.000 0.939 258 K HN 0.732 nan 8.250 nan 0.000 0.482 259 A N 2.607 125.454 122.820 0.044 0.000 1.940 259 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 259 A C 1.762 179.378 177.584 0.053 0.000 1.176 259 A CA 1.746 53.827 52.037 0.072 0.000 0.631 259 A CB -0.463 18.541 19.000 0.006 0.000 0.814 259 A HN 0.917 nan 8.150 nan 0.000 0.446 260 N N -0.946 117.755 118.700 0.002 0.000 2.398 260 N HA 0.063 4.802 4.740 -0.000 0.000 0.188 260 N C 0.623 176.109 175.510 -0.040 0.000 1.122 260 N CA 0.037 53.057 53.050 -0.050 0.000 0.866 260 N CB -0.113 38.328 38.487 -0.076 0.000 0.970 260 N HN 0.656 nan 8.380 nan 0.000 0.462 261 M N 0.972 120.590 119.600 0.029 0.000 2.248 261 M HA 0.183 4.663 4.480 -0.000 0.000 0.337 261 M C -0.997 175.350 176.300 0.078 0.000 1.121 261 M CA 0.497 55.801 55.300 0.007 0.000 1.155 261 M CB 0.767 33.325 32.600 -0.070 0.000 1.514 261 M HN -0.307 nan 8.290 nan 0.000 0.452 262 K N 3.400 123.810 120.400 0.017 0.000 2.427 262 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 262 K C -1.681 174.997 176.600 0.130 0.000 0.931 262 K CA -0.684 55.636 56.287 0.054 0.000 0.793 262 K CB 2.193 34.617 32.500 -0.128 0.000 1.211 262 K HN 0.674 nan 8.250 nan 0.000 0.426 263 V N 4.732 124.777 119.914 0.218 0.000 2.385 263 V HA 0.350 4.470 4.120 -0.000 0.000 0.269 263 V C 0.279 176.569 176.094 0.326 0.000 1.043 263 V CA -0.626 61.816 62.300 0.238 0.000 0.906 263 V CB 0.461 32.454 31.823 0.284 0.000 0.995 263 V HN 0.479 nan 8.190 nan 0.000 0.467 264 L N 4.650 126.009 121.223 0.226 0.000 2.334 264 L HA 0.720 5.060 4.340 -0.000 0.000 0.270 264 L C -0.439 176.379 176.870 -0.087 0.000 1.018 264 L CA -0.729 54.220 54.840 0.181 0.000 0.811 264 L CB 1.782 43.980 42.059 0.231 0.000 1.271 264 L HN 0.588 nan 8.230 nan 0.000 0.443 265 H N 1.682 120.610 119.070 -0.237 0.000 3.128 265 H HA 0.211 4.767 4.556 -0.000 0.000 0.336 265 H C -2.528 172.634 175.328 -0.277 0.000 1.026 265 H CA -1.493 54.306 56.048 -0.416 0.000 1.376 265 H CB 2.714 32.231 29.762 -0.409 0.000 1.882 265 H HN 0.191 nan 8.280 nan 0.000 0.479 266 P HA -0.077 nan 4.420 nan 0.000 0.217 266 P C -0.073 177.347 177.300 0.200 0.000 1.148 266 P CA 0.953 64.114 63.100 0.103 0.000 0.828 266 P CB 0.357 32.114 31.700 0.096 0.000 0.783 267 L N -4.225 117.215 121.223 0.361 0.000 0.584 267 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 267 L C -2.344 174.583 176.870 0.096 0.000 0.990 267 L CA -1.017 53.824 54.840 0.001 0.000 1.223 267 L CB -1.495 40.556 42.059 -0.013 0.000 0.009 267 L HN 0.021 nan 8.230 nan 0.000 0.091 268 P HA 0.322 nan 4.420 nan 0.000 0.276 268 P C -1.435 175.741 177.300 -0.206 0.000 1.252 268 P CA -0.536 62.517 63.100 -0.080 0.000 0.802 268 P CB 0.930 32.624 31.700 -0.009 0.000 1.035 269 R N 0.204 120.489 120.500 -0.358 0.000 2.604 269 R HA 0.591 4.931 4.340 -0.000 0.000 0.287 269 R C -0.019 176.207 176.300 -0.124 0.000 0.970 269 R CA -0.947 54.936 56.100 -0.362 0.000 0.946 269 R CB 0.879 30.830 30.300 -0.581 0.000 1.127 269 R HN 0.123 nan 8.270 nan 0.000 0.473 270 V N 0.445 120.333 119.914 -0.043 0.000 3.505 270 V HA -0.022 4.098 4.120 -0.000 0.000 0.200 270 V C 0.984 177.068 176.094 -0.016 0.000 1.192 270 V CA 0.959 63.249 62.300 -0.017 0.000 1.397 270 V CB 0.084 31.912 31.823 0.008 0.000 1.403 270 V HN 1.059 nan 8.190 nan 0.000 0.489 271 D N -0.121 120.280 120.400 0.003 0.000 2.433 271 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 271 D C 1.470 177.781 176.300 0.018 0.000 1.114 271 D CA 0.396 54.399 54.000 0.006 0.000 0.837 271 D CB -0.127 40.678 40.800 0.007 0.000 0.984 271 D HN 0.642 nan 8.370 nan 0.000 0.505 272 E N 1.307 121.528 120.200 0.035 0.000 2.268 272 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 272 E C 0.688 177.314 176.600 0.044 0.000 0.995 272 E CA 0.472 56.910 56.400 0.064 0.000 0.836 272 E CB 0.168 29.935 29.700 0.111 0.000 0.763 272 E HN 0.379 nan 8.360 nan 0.000 0.491 273 I N 1.700 122.264 120.570 -0.010 0.000 2.493 273 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 273 I C -0.238 175.865 176.117 -0.023 0.000 1.045 273 I CA -0.915 60.361 61.300 -0.040 0.000 1.106 273 I CB 1.632 39.524 38.000 -0.181 0.000 1.216 273 I HN -0.018 nan 8.210 nan 0.000 0.459 274 A N 3.765 126.599 122.820 0.022 0.000 2.520 274 A HA 0.186 4.506 4.320 -0.000 0.000 0.235 274 A C 1.571 179.191 177.584 0.060 0.000 1.065 274 A CA 0.398 52.457 52.037 0.037 0.000 0.764 274 A CB 0.187 19.214 19.000 0.046 0.000 1.002 274 A HN 0.867 nan 8.150 nan 0.000 0.502 275 T N -0.630 113.964 114.554 0.066 0.000 2.897 275 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 275 T C 0.903 175.670 174.700 0.112 0.000 1.084 275 T CA 1.546 63.706 62.100 0.101 0.000 1.123 275 T CB -0.557 68.362 68.868 0.085 0.000 0.865 275 T HN 0.800 nan 8.240 nan 0.000 0.496 276 D N 1.304 121.757 120.400 0.089 0.000 2.378 276 D HA -0.040 4.600 4.640 -0.000 0.000 0.222 276 D C 1.708 178.074 176.300 0.109 0.000 0.980 276 D CA 0.189 54.240 54.000 0.086 0.000 0.907 276 D CB -0.688 40.151 40.800 0.066 0.000 0.899 276 D HN 0.442 nan 8.370 nan 0.000 0.527 277 V N 0.866 120.863 119.914 0.138 0.000 2.788 277 V HA -0.132 3.987 4.120 -0.000 0.000 0.251 277 V C 1.548 177.764 176.094 0.203 0.000 1.068 277 V CA 1.327 63.733 62.300 0.177 0.000 1.090 277 V CB -0.334 31.611 31.823 0.203 0.000 0.710 277 V HN 0.062 nan 8.190 nan 0.000 0.467 278 D N 1.015 121.546 120.400 0.217 0.000 2.182 278 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 278 D C 2.049 178.411 176.300 0.104 0.000 0.986 278 D CA 1.188 55.301 54.000 0.188 0.000 0.847 278 D CB -0.185 40.776 40.800 0.267 0.000 0.942 278 D HN 0.482 nan 8.370 nan 0.000 0.467 279 K N 0.494 120.952 120.400 0.097 0.000 2.366 279 K HA 0.010 4.329 4.320 -0.000 0.000 0.198 279 K C 1.161 177.794 176.600 0.056 0.000 1.044 279 K CA 0.347 56.673 56.287 0.065 0.000 0.973 279 K CB -0.136 32.400 32.500 0.058 0.000 0.767 279 K HN 0.219 nan 8.250 nan 0.000 0.475 280 T N -0.182 114.419 114.554 0.077 0.000 2.868 280 T HA 0.134 4.484 4.350 -0.000 0.000 0.292 280 T C -2.086 172.629 174.700 0.025 0.000 1.028 280 T CA -1.583 60.555 62.100 0.063 0.000 1.059 280 T CB 1.118 70.073 68.868 0.145 0.000 0.991 280 T HN -0.204 nan 8.240 nan 0.000 0.531 281 P HA 0.034 nan 4.420 nan 0.000 0.237 281 P C 1.042 178.289 177.300 -0.088 0.000 1.178 281 P CA 0.590 63.634 63.100 -0.093 0.000 0.766 281 P CB -0.000 31.577 31.700 -0.204 0.000 0.876 282 H N -0.468 118.664 119.070 0.103 0.000 2.465 282 H HA 0.251 4.807 4.556 -0.000 0.000 0.289 282 H C 0.955 176.379 175.328 0.160 0.000 1.022 282 H CA 0.222 56.329 56.048 0.097 0.000 1.340 282 H CB -0.540 29.265 29.762 0.072 0.000 1.437 282 H HN 0.016 nan 8.280 nan 0.000 0.539 283 A N 1.143 124.093 122.820 0.217 0.000 2.545 283 A HA -0.077 4.243 4.320 -0.000 0.000 0.253 283 A C 0.325 177.871 177.584 -0.063 0.000 1.074 283 A CA 0.228 52.247 52.037 -0.029 0.000 0.760 283 A CB -0.480 18.410 19.000 -0.184 0.000 1.005 283 A HN 0.703 nan 8.150 nan 0.000 0.506 284 W N 3.756 124.805 121.300 -0.418 0.000 1.762 284 W HA 0.096 4.756 4.660 -0.000 0.000 0.260 284 W C 0.034 176.413 176.519 -0.233 0.000 0.846 284 W CA 0.002 57.193 57.345 -0.256 0.000 1.326 284 W CB 0.250 29.675 29.460 -0.059 0.000 1.010 284 W HN 1.057 nan 8.180 nan 0.000 0.482 285 Y N -1.564 118.656 120.300 -0.134 0.000 2.293 285 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 285 Y C 1.798 177.549 175.900 -0.248 0.000 1.137 285 Y CA 0.811 58.776 58.100 -0.224 0.000 1.202 285 Y CB -1.608 36.629 38.460 -0.371 0.000 0.990 285 Y HN -0.242 nan 8.280 nan 0.000 0.537 286 F N 0.762 120.599 119.950 -0.189 0.000 2.187 286 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 286 F C 2.255 177.923 175.800 -0.221 0.000 1.091 286 F CA 0.836 58.744 58.000 -0.153 0.000 1.308 286 F CB -1.075 37.811 39.000 -0.189 0.000 1.030 286 F HN 0.022 nan 8.300 nan 0.000 0.487 287 Q N 0.074 119.697 119.800 -0.296 0.000 2.170 287 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 287 Q C 2.217 178.154 176.000 -0.104 0.000 0.976 287 Q CA 1.523 57.096 55.803 -0.384 0.000 0.858 287 Q CB -0.468 27.602 28.738 -1.113 0.000 0.907 287 Q HN 0.510 nan 8.270 nan 0.000 0.433 288 Q N 0.092 119.864 119.800 -0.047 0.000 1.993 288 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 288 Q C 2.016 178.098 176.000 0.136 0.000 0.984 288 Q CA 1.586 57.483 55.803 0.155 0.000 0.837 288 Q CB -0.274 28.580 28.738 0.194 0.000 0.902 288 Q HN 0.421 nan 8.270 nan 0.000 0.423 289 A N 0.568 123.454 122.820 0.110 0.000 1.917 289 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 289 A C 2.278 179.888 177.584 0.044 0.000 1.182 289 A CA 1.947 54.042 52.037 0.098 0.000 0.633 289 A CB -1.495 17.590 19.000 0.141 0.000 0.819 289 A HN 0.652 nan 8.150 nan 0.000 0.448 290 G N -0.634 108.188 108.800 0.037 0.000 2.432 290 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 290 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 290 G C 1.334 176.200 174.900 -0.056 0.000 1.135 290 G CA 0.964 46.050 45.100 -0.023 0.000 0.767 290 G HN 0.726 nan 8.290 nan 0.000 0.550 291 N N 0.482 119.264 118.700 0.138 0.000 2.573 291 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 291 N C 2.224 177.757 175.510 0.038 0.000 1.107 291 N CA 0.257 53.487 53.050 0.299 0.000 0.918 291 N CB -0.027 38.803 38.487 0.571 0.000 0.966 291 N HN 0.346 nan 8.380 nan 0.000 0.448 292 G N 1.020 109.785 108.800 -0.057 0.000 2.443 292 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 292 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 292 G C 1.401 176.142 174.900 -0.264 0.000 1.131 292 G CA 0.213 45.238 45.100 -0.124 0.000 0.775 292 G HN 0.163 nan 8.290 nan 0.000 0.547 293 I N 0.564 120.890 120.570 -0.406 0.000 2.202 293 I HA -0.041 4.129 4.170 -0.000 0.000 0.242 293 I C 2.476 178.295 176.117 -0.498 0.000 1.091 293 I CA 0.948 61.936 61.300 -0.520 0.000 1.368 293 I CB -1.158 36.395 38.000 -0.745 0.000 1.058 293 I HN 0.102 nan 8.210 nan 0.000 0.410 294 F N 1.287 121.140 119.950 -0.162 0.000 2.186 294 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 294 F C 2.655 178.244 175.800 -0.352 0.000 1.090 294 F CA 0.940 58.779 58.000 -0.269 0.000 1.307 294 F CB -1.512 37.259 39.000 -0.382 0.000 1.019 294 F HN 0.002 nan 8.300 nan 0.000 0.489 295 A N 0.482 123.158 122.820 -0.238 0.000 1.877 295 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 295 A C 2.330 179.815 177.584 -0.164 0.000 1.186 295 A CA 1.640 53.550 52.037 -0.212 0.000 0.620 295 A CB -0.697 18.225 19.000 -0.130 0.000 0.822 295 A HN 0.306 nan 8.150 nan 0.000 0.443 296 R N -0.787 119.567 120.500 -0.244 0.000 2.115 296 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 296 R C 2.465 178.686 176.300 -0.130 0.000 1.100 296 R CA 1.244 57.153 56.100 -0.318 0.000 0.980 296 R CB -0.232 29.635 30.300 -0.722 0.000 0.875 296 R HN 0.671 nan 8.270 nan 0.000 0.445 297 Q N 0.096 119.837 119.800 -0.098 0.000 2.050 297 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 297 Q C 2.266 178.273 176.000 0.012 0.000 0.980 297 Q CA 1.613 57.407 55.803 -0.015 0.000 0.840 297 Q CB -0.160 28.584 28.738 0.010 0.000 0.898 297 Q HN 0.362 nan 8.270 nan 0.000 0.424 298 A N 0.941 123.755 122.820 -0.010 0.000 1.873 298 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 298 A C 2.045 179.652 177.584 0.038 0.000 1.193 298 A CA 1.514 53.556 52.037 0.008 0.000 0.629 298 A CB -0.838 18.147 19.000 -0.025 0.000 0.826 298 A HN 0.355 nan 8.150 nan 0.000 0.447 299 L N -0.246 121.000 121.223 0.039 0.000 1.994 299 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 299 L C 2.414 179.349 176.870 0.109 0.000 1.071 299 L CA 1.801 56.691 54.840 0.083 0.000 0.745 299 L CB -0.589 41.534 42.059 0.106 0.000 0.892 299 L HN 0.436 nan 8.230 nan 0.000 0.431 300 L N -0.809 120.492 121.223 0.130 0.000 2.081 300 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 300 L C 2.586 179.515 176.870 0.099 0.000 1.080 300 L CA 1.339 56.260 54.840 0.135 0.000 0.754 300 L CB -0.875 41.275 42.059 0.152 0.000 0.893 300 L HN 0.419 nan 8.230 nan 0.000 0.433 301 A N -0.231 122.640 122.820 0.085 0.000 1.897 301 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 301 A C 2.213 179.856 177.584 0.099 0.000 1.181 301 A CA 1.059 53.146 52.037 0.082 0.000 0.620 301 A CB -0.540 18.499 19.000 0.065 0.000 0.821 301 A HN 0.337 nan 8.150 nan 0.000 0.443 302 L N -0.398 120.882 121.223 0.095 0.000 2.141 302 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 302 L C 2.332 179.289 176.870 0.146 0.000 1.094 302 L CA 0.855 55.761 54.840 0.110 0.000 0.763 302 L CB -0.294 41.820 42.059 0.090 0.000 0.908 302 L HN 0.248 nan 8.230 nan 0.000 0.437 303 V N -0.912 119.067 119.914 0.108 0.000 2.719 303 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 303 V C 1.812 177.932 176.094 0.044 0.000 1.065 303 V CA 0.987 63.319 62.300 0.053 0.000 1.086 303 V CB -0.009 31.826 31.823 0.021 0.000 0.700 303 V HN 0.266 nan 8.190 nan 0.000 0.467 304 L N -0.684 120.611 121.223 0.119 0.000 2.590 304 L HA 0.317 4.656 4.340 -0.000 0.000 0.227 304 L C 0.565 177.592 176.870 0.261 0.000 1.099 304 L CA 0.644 55.570 54.840 0.144 0.000 0.872 304 L CB -0.264 41.851 42.059 0.093 0.000 1.088 304 L HN 0.276 nan 8.230 nan 0.000 0.479 305 N N -0.393 118.464 118.700 0.262 0.000 2.342 305 N HA 0.231 4.971 4.740 -0.000 0.000 0.293 305 N C 0.703 176.252 175.510 0.065 0.000 1.026 305 N CA -0.294 52.852 53.050 0.160 0.000 0.857 305 N CB 2.313 40.852 38.487 0.085 0.000 1.256 305 N HN -0.027 nan 8.380 nan 0.000 0.484 306 R N 1.014 121.361 120.500 -0.255 0.000 2.073 306 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 306 R C -0.563 175.576 176.300 -0.267 0.000 1.134 306 R CA 1.478 57.181 56.100 -0.662 0.000 0.952 306 R CB 0.224 30.122 30.300 -0.671 0.000 0.850 306 R HN 0.541 nan 8.270 nan 0.000 0.433 307 D N -0.963 119.353 120.400 -0.139 0.000 2.619 307 D HA 0.362 5.002 4.640 -0.000 0.000 0.241 307 D C -1.860 174.427 176.300 -0.022 0.000 1.087 307 D CA -0.467 53.492 54.000 -0.068 0.000 0.851 307 D CB 1.955 42.716 40.800 -0.064 0.000 1.474 307 D HN -0.116 nan 8.370 nan 0.000 0.478 308 L N 2.273 123.495 121.223 -0.002 0.000 2.381 308 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 308 L C -1.125 175.753 176.870 0.012 0.000 0.988 308 L CA -0.909 53.939 54.840 0.014 0.000 0.824 308 L CB 1.980 44.056 42.059 0.028 0.000 1.263 308 L HN 0.240 nan 8.230 nan 0.000 0.410 309 V N 6.700 126.622 119.914 0.013 0.000 2.538 309 V HA 0.618 4.738 4.120 -0.000 0.000 0.265 309 V C -1.016 175.087 176.094 0.015 0.000 0.977 309 V CA -0.191 62.116 62.300 0.012 0.000 0.852 309 V CB 0.962 32.789 31.823 0.007 0.000 1.058 309 V HN 0.660 nan 8.190 nan 0.000 0.462 310 L N 0.000 121.234 121.223 0.018 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.851 54.840 0.018 0.000 0.813 310 L CB 0.000 42.071 42.059 0.021 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502