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 1ofj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIH IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKLGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 V N 1.984 121.889 119.914 -0.015 0.000 2.686 1 V HA 0.574 4.693 4.120 -0.001 0.000 0.306 1 V C -0.912 175.158 176.094 -0.040 0.000 1.065 1 V CA -0.605 61.696 62.300 0.002 0.000 0.894 1 V CB 2.003 33.834 31.823 0.014 0.000 1.004 1 V HN 0.740 nan 8.190 nan 0.000 0.424 2 L N 3.559 124.742 121.223 -0.066 0.000 2.357 2 L HA 0.597 4.936 4.340 -0.001 0.000 0.273 2 L C 0.874 177.686 176.870 -0.097 0.000 1.080 2 L CA 0.587 55.267 54.840 -0.268 0.000 0.803 2 L CB 1.854 43.366 42.059 -0.912 0.000 1.174 2 L HN 0.904 nan 8.230 nan 0.000 0.443 3 S N 0.408 116.042 115.700 -0.109 0.000 2.645 3 S HA 0.177 4.647 4.470 -0.001 0.000 0.266 3 S C 0.932 175.588 174.600 0.093 0.000 1.258 3 S CA -0.277 57.929 58.200 0.010 0.000 0.990 3 S CB 0.946 64.137 63.200 -0.015 0.000 0.967 3 S HN 0.629 nan 8.310 nan 0.000 0.556 4 E N 1.435 121.731 120.200 0.159 0.000 2.153 4 E HA -0.004 4.345 4.350 -0.001 0.000 0.194 4 E C 1.961 178.655 176.600 0.156 0.000 0.988 4 E CA 1.773 58.306 56.400 0.222 0.000 0.811 4 E CB -1.115 28.671 29.700 0.144 0.000 0.746 4 E HN 0.846 nan 8.360 nan 0.000 0.466 5 G N 0.244 109.086 108.800 0.070 0.000 2.422 5 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 5 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 5 G C 1.411 176.319 174.900 0.014 0.000 1.146 5 G CA 0.815 45.937 45.100 0.037 0.000 0.769 5 G HN 0.363 nan 8.290 nan 0.000 0.547 6 E N -0.420 119.748 120.200 -0.053 0.000 2.072 6 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 6 E C 2.196 178.715 176.600 -0.134 0.000 0.985 6 E CA 0.679 56.989 56.400 -0.150 0.000 0.801 6 E CB -0.203 29.327 29.700 -0.284 0.000 0.750 6 E HN 0.704 nan 8.360 nan 0.000 0.452 7 W N 1.659 122.970 121.300 0.018 0.000 2.358 7 W HA -0.176 4.483 4.660 -0.001 0.000 0.303 7 W C 2.491 179.034 176.519 0.041 0.000 1.208 7 W CA 0.679 58.038 57.345 0.023 0.000 1.274 7 W CB -0.035 29.435 29.460 0.017 0.000 1.138 7 W HN 0.119 nan 8.180 nan 0.000 0.515 8 Q N 0.163 120.117 119.800 0.256 0.000 2.096 8 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 8 Q C 2.192 178.297 176.000 0.175 0.000 0.982 8 Q CA 1.684 57.595 55.803 0.181 0.000 0.850 8 Q CB -0.666 28.136 28.738 0.107 0.000 0.901 8 Q HN 0.414 nan 8.270 nan 0.000 0.422 9 L N -0.250 121.050 121.223 0.128 0.000 2.083 9 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 9 L C 2.361 179.354 176.870 0.205 0.000 1.083 9 L CA 0.712 55.634 54.840 0.137 0.000 0.752 9 L CB -0.429 41.664 42.059 0.057 0.000 0.899 9 L HN 0.100 nan 8.230 nan 0.000 0.433 10 V N 0.129 120.155 119.914 0.187 0.000 2.307 10 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 10 V C 2.312 178.571 176.094 0.276 0.000 1.045 10 V CA 1.590 64.025 62.300 0.225 0.000 1.024 10 V CB -0.318 31.621 31.823 0.193 0.000 0.651 10 V HN 0.348 nan 8.190 nan 0.000 0.449 11 L N -0.639 120.750 121.223 0.277 0.000 2.291 11 L HA -0.141 4.198 4.340 -0.001 0.000 0.214 11 L C 2.505 179.522 176.870 0.245 0.000 1.120 11 L CA 1.388 56.382 54.840 0.257 0.000 0.799 11 L CB -0.739 41.441 42.059 0.201 0.000 0.925 11 L HN 0.460 nan 8.230 nan 0.000 0.446 12 H N -0.384 118.771 119.070 0.142 0.000 2.326 12 H HA -0.147 4.409 4.556 -0.002 0.000 0.301 12 H C 2.119 177.484 175.328 0.062 0.000 1.081 12 H CA 1.877 57.980 56.048 0.092 0.000 1.334 12 H CB 0.015 29.824 29.762 0.079 0.000 1.385 12 H HN 0.036 nan 8.280 nan 0.000 0.504 13 V N 0.294 120.237 119.914 0.049 0.000 2.591 13 V HA -0.135 3.984 4.120 -0.001 0.000 0.249 13 V C 2.078 178.067 176.094 -0.175 0.000 1.053 13 V CA 1.496 63.730 62.300 -0.111 0.000 1.068 13 V CB -0.564 31.319 31.823 0.099 0.000 0.689 13 V HN 0.689 nan 8.190 nan 0.000 0.462 14 W N 0.485 121.691 121.300 -0.157 0.000 2.374 14 W HA -0.173 4.487 4.660 -0.001 0.000 0.288 14 W C 2.256 178.652 176.519 -0.206 0.000 1.218 14 W CA 1.539 58.782 57.345 -0.171 0.000 1.245 14 W CB -0.212 29.206 29.460 -0.071 0.000 1.126 14 W HN 0.420 nan 8.180 nan 0.000 0.545 15 A N 0.743 123.509 122.820 -0.089 0.000 1.972 15 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 15 A C 1.957 179.367 177.584 -0.290 0.000 1.169 15 A CA 1.571 53.518 52.037 -0.149 0.000 0.635 15 A CB -0.518 18.429 19.000 -0.088 0.000 0.810 15 A HN 0.076 nan 8.150 nan 0.000 0.446 16 K N -0.320 119.832 120.400 -0.414 0.000 2.062 16 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 16 K C 1.959 178.242 176.600 -0.530 0.000 1.051 16 K CA 1.150 57.172 56.287 -0.441 0.000 0.941 16 K CB -1.122 31.004 32.500 -0.624 0.000 0.719 16 K HN 0.327 nan 8.250 nan 0.000 0.440 17 V N 2.221 121.624 119.914 -0.851 0.000 2.332 17 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 17 V C 2.002 177.563 176.094 -0.889 0.000 1.055 17 V CA 1.748 63.294 62.300 -1.258 0.000 1.038 17 V CB -0.494 30.395 31.823 -1.557 0.000 0.651 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N -0.019 119.768 120.200 -0.689 0.000 2.401 18 E HA -0.122 4.227 4.350 -0.001 0.000 0.199 18 E C 2.151 178.623 176.600 -0.212 0.000 1.023 18 E CA 0.863 57.028 56.400 -0.392 0.000 0.859 18 E CB -0.213 29.330 29.700 -0.262 0.000 0.780 18 E HN 0.641 nan 8.360 nan 0.000 0.523 19 A N 1.271 123.977 122.820 -0.189 0.000 2.066 19 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 19 A C 0.944 178.509 177.584 -0.032 0.000 1.157 19 A CA 0.998 52.986 52.037 -0.081 0.000 0.670 19 A CB 0.294 19.265 19.000 -0.048 0.000 0.804 19 A HN 0.109 nan 8.150 nan 0.000 0.453 20 D N -1.427 118.966 120.400 -0.012 0.000 2.823 20 D HA 0.299 4.938 4.640 -0.001 0.000 0.255 20 D C 0.624 176.990 176.300 0.109 0.000 1.257 20 D CA -0.248 53.793 54.000 0.069 0.000 0.803 20 D CB 0.291 41.160 40.800 0.115 0.000 1.384 20 D HN -0.133 nan 8.370 nan 0.000 0.541 21 V N 1.586 121.492 119.914 -0.013 0.000 2.343 21 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 21 V C 2.581 178.693 176.094 0.029 0.000 1.051 21 V CA 2.227 64.506 62.300 -0.034 0.000 1.036 21 V CB -0.689 31.107 31.823 -0.046 0.000 0.654 21 V HN 0.570 nan 8.190 nan 0.000 0.451 22 A N 0.556 123.389 122.820 0.022 0.000 1.877 22 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 22 A C 2.431 180.018 177.584 0.005 0.000 1.186 22 A CA 2.015 54.060 52.037 0.014 0.000 0.620 22 A CB -1.266 17.735 19.000 0.002 0.000 0.822 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.285 107.513 108.800 -0.004 0.000 2.418 23 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 23 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 23 G C 1.388 176.222 174.900 -0.110 0.000 1.158 23 G CA 1.310 46.368 45.100 -0.071 0.000 0.771 23 G HN 0.687 nan 8.290 nan 0.000 0.545 24 H N 0.159 119.181 119.070 -0.081 0.000 2.389 24 H HA 0.046 4.601 4.556 -0.002 0.000 0.299 24 H C 2.824 178.114 175.328 -0.064 0.000 1.081 24 H CA 1.275 57.267 56.048 -0.093 0.000 1.345 24 H CB -0.352 29.320 29.762 -0.150 0.000 1.393 24 H HN 0.353 nan 8.280 nan 0.000 0.520 25 G N 0.161 109.012 108.800 0.085 0.000 2.440 25 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 25 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 25 G C 1.481 176.443 174.900 0.105 0.000 1.154 25 G CA 0.808 45.971 45.100 0.106 0.000 0.767 25 G HN 0.407 nan 8.290 nan 0.000 0.552 26 Q N -0.009 119.800 119.800 0.015 0.000 2.020 26 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 26 Q C 2.351 178.320 176.000 -0.051 0.000 0.982 26 Q CA 1.388 57.175 55.803 -0.027 0.000 0.838 26 Q CB -0.136 28.568 28.738 -0.055 0.000 0.899 26 Q HN 0.312 nan 8.270 nan 0.000 0.423 27 D N 0.648 121.003 120.400 -0.075 0.000 2.133 27 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 27 D C 1.814 178.055 176.300 -0.099 0.000 0.997 27 D CA 1.076 55.022 54.000 -0.090 0.000 0.840 27 D CB -0.204 40.525 40.800 -0.118 0.000 0.947 27 D HN 0.229 nan 8.370 nan 0.000 0.452 28 I N -0.001 120.506 120.570 -0.107 0.000 2.179 28 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 28 I C 2.103 178.003 176.117 -0.362 0.000 1.088 28 I CA 1.258 62.446 61.300 -0.187 0.000 1.357 28 I CB -0.200 37.691 38.000 -0.182 0.000 1.051 28 I HN 0.079 nan 8.210 nan 0.000 0.409 29 H N 0.069 118.949 119.070 -0.316 0.000 2.389 29 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 29 H C 2.238 177.131 175.328 -0.725 0.000 1.081 29 H CA 1.417 57.065 56.048 -0.666 0.000 1.345 29 H CB 0.031 29.402 29.762 -0.652 0.000 1.393 29 H HN 0.241 nan 8.280 nan 0.000 0.520 30 I N 0.103 120.532 120.570 -0.234 0.000 2.252 30 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 30 I C 2.567 178.606 176.117 -0.129 0.000 1.102 30 I CA 0.982 62.217 61.300 -0.108 0.000 1.385 30 I CB -0.050 37.916 38.000 -0.057 0.000 1.064 30 I HN 0.123 nan 8.210 nan 0.000 0.414 31 R N 1.397 121.794 120.500 -0.171 0.000 2.080 31 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 31 R C 2.167 178.362 176.300 -0.174 0.000 1.137 31 R CA 1.758 57.750 56.100 -0.179 0.000 0.943 31 R CB -0.955 29.241 30.300 -0.174 0.000 0.846 31 R HN 0.247 nan 8.270 nan 0.000 0.431 32 L N -0.204 120.882 121.223 -0.228 0.000 1.989 32 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 32 L C 1.932 178.804 176.870 0.004 0.000 1.071 32 L CA 1.867 56.618 54.840 -0.148 0.000 0.749 32 L CB -0.736 41.133 42.059 -0.316 0.000 0.890 32 L HN 0.172 nan 8.230 nan 0.000 0.431 33 F N 0.193 120.129 119.950 -0.024 0.000 2.186 33 F HA -0.122 4.403 4.527 -0.002 0.000 0.299 33 F C 2.420 178.176 175.800 -0.073 0.000 1.090 33 F CA 1.127 59.106 58.000 -0.035 0.000 1.307 33 F CB -1.067 37.901 39.000 -0.052 0.000 1.019 33 F HN 0.136 nan 8.300 nan 0.000 0.489 34 K N -0.367 120.079 120.400 0.077 0.000 2.062 34 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 34 K C 2.208 178.736 176.600 -0.121 0.000 1.051 34 K CA 1.436 57.708 56.287 -0.026 0.000 0.941 34 K CB -0.319 32.145 32.500 -0.059 0.000 0.719 34 K HN 0.083 nan 8.250 nan 0.000 0.440 35 S N -0.157 115.421 115.700 -0.204 0.000 2.414 35 S HA -0.033 4.437 4.470 -0.001 0.000 0.227 35 S C 0.438 174.593 174.600 -0.742 0.000 1.022 35 S CA 0.691 58.615 58.200 -0.460 0.000 0.958 35 S CB 0.020 62.905 63.200 -0.525 0.000 0.797 35 S HN 0.313 nan 8.310 nan 0.000 0.493 36 H N -0.400 118.555 119.070 -0.192 0.000 2.488 36 H HA 0.248 4.803 4.556 -0.001 0.000 0.237 36 H C -2.415 172.868 175.328 -0.075 0.000 1.395 36 H CA -1.581 54.315 56.048 -0.252 0.000 1.491 36 H CB 0.889 30.322 29.762 -0.549 0.000 1.567 36 H HN 0.127 nan 8.280 nan 0.000 0.508 37 P HA -0.233 nan 4.420 nan 0.000 0.218 37 P C 1.814 179.151 177.300 0.062 0.000 1.146 37 P CA 1.314 64.442 63.100 0.047 0.000 0.820 37 P CB 0.403 32.108 31.700 0.008 0.000 0.778 38 E N -0.265 119.976 120.200 0.069 0.000 2.204 38 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 38 E C 1.507 178.153 176.600 0.077 0.000 0.990 38 E CA 2.108 58.567 56.400 0.099 0.000 0.821 38 E CB -1.661 28.136 29.700 0.163 0.000 0.750 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.113 114.437 114.554 -0.007 0.000 2.867 39 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 39 T C 1.975 176.887 174.700 0.352 0.000 1.057 39 T CA 0.998 63.121 62.100 0.039 0.000 1.136 39 T CB -0.391 68.550 68.868 0.122 0.000 0.874 39 T HN 0.127 nan 8.240 nan 0.000 0.466 40 L N 1.559 122.892 121.223 0.182 0.000 2.191 40 L HA 0.073 4.412 4.340 -0.001 0.000 0.212 40 L C 2.342 179.290 176.870 0.130 0.000 1.103 40 L CA 1.540 56.328 54.840 -0.087 0.000 0.769 40 L CB -0.751 41.045 42.059 -0.438 0.000 0.908 40 L HN 0.321 nan 8.230 nan 0.000 0.438 41 E N -0.830 119.454 120.200 0.140 0.000 2.268 41 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 41 E C 1.570 178.257 176.600 0.146 0.000 0.995 41 E CA 0.463 56.943 56.400 0.132 0.000 0.836 41 E CB 0.025 29.802 29.700 0.128 0.000 0.763 41 E HN 0.372 nan 8.360 nan 0.000 0.491 42 K N 0.152 120.658 120.400 0.176 0.000 2.432 42 K HA 0.005 4.324 4.320 -0.001 0.000 0.196 42 K C 0.015 176.513 176.600 -0.170 0.000 1.038 42 K CA 0.427 56.720 56.287 0.009 0.000 0.986 42 K CB 0.053 32.546 32.500 -0.011 0.000 0.782 42 K HN 0.060 nan 8.250 nan 0.000 0.485 43 F N 1.756 121.761 119.950 0.091 0.000 2.303 43 F HA 0.148 4.674 4.527 -0.001 0.000 0.368 43 F C 1.050 176.840 175.800 -0.018 0.000 1.105 43 F CA -0.714 57.331 58.000 0.074 0.000 1.153 43 F CB 0.903 40.055 39.000 0.253 0.000 1.362 43 F HN -0.136 nan 8.300 nan 0.000 0.511 44 D N 1.220 121.655 120.400 0.058 0.000 2.182 44 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 44 D C 2.253 178.519 176.300 -0.057 0.000 0.986 44 D CA 1.121 55.124 54.000 0.006 0.000 0.847 44 D CB -0.009 40.778 40.800 -0.020 0.000 0.942 44 D HN 0.477 nan 8.370 nan 0.000 0.467 45 R N -0.680 119.697 120.500 -0.204 0.000 2.148 45 R HA -0.069 4.271 4.340 -0.001 0.000 0.227 45 R C 1.032 176.950 176.300 -0.637 0.000 1.103 45 R CA 0.940 56.721 56.100 -0.531 0.000 0.983 45 R CB 0.070 29.834 30.300 -0.893 0.000 0.874 45 R HN 0.125 nan 8.270 nan 0.000 0.451 46 F N -1.202 118.836 119.950 0.146 0.000 2.767 46 F HA 0.328 4.854 4.527 -0.002 0.000 0.323 46 F C 1.414 177.127 175.800 -0.145 0.000 1.091 46 F CA -0.514 57.467 58.000 -0.032 0.000 1.192 46 F CB 0.214 39.090 39.000 -0.208 0.000 1.056 46 F HN -0.230 nan 8.300 nan 0.000 0.571 47 K N 0.681 121.152 120.400 0.118 0.000 2.189 47 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 47 K C 2.082 178.694 176.600 0.020 0.000 1.046 47 K CA 2.002 58.324 56.287 0.058 0.000 0.928 47 K CB -0.352 32.205 32.500 0.095 0.000 0.720 47 K HN 0.475 nan 8.250 nan 0.000 0.458 48 H N -0.075 118.994 119.070 -0.002 0.000 2.529 48 H HA 0.024 4.579 4.556 -0.001 0.000 0.277 48 H C 0.324 175.651 175.328 -0.002 0.000 0.999 48 H CA 0.116 56.163 56.048 -0.003 0.000 1.256 48 H CB -0.675 29.086 29.762 -0.001 0.000 1.402 48 H HN 0.069 nan 8.280 nan 0.000 0.566 49 L N 2.220 123.086 121.223 -0.596 0.000 2.584 49 L HA -0.019 4.321 4.340 -0.001 0.000 0.272 49 L C 1.166 177.931 176.870 -0.176 0.000 1.195 49 L CA 0.286 54.900 54.840 -0.377 0.000 0.920 49 L CB 0.645 42.505 42.059 -0.331 0.000 1.173 49 L HN 0.193 nan 8.230 nan 0.000 0.489 50 K N 1.011 121.351 120.400 -0.100 0.000 2.244 50 K HA 0.071 4.390 4.320 -0.001 0.000 0.200 50 K C 0.711 177.285 176.600 -0.043 0.000 1.052 50 K CA 0.600 56.855 56.287 -0.054 0.000 0.980 50 K CB 0.396 32.882 32.500 -0.023 0.000 0.838 50 K HN 0.781 nan 8.250 nan 0.000 0.481 51 T N -2.422 112.108 114.554 -0.041 0.000 2.907 51 T HA 0.203 4.553 4.350 -0.001 0.000 0.290 51 T C 0.788 175.473 174.700 -0.026 0.000 1.066 51 T CA -0.912 61.171 62.100 -0.028 0.000 1.012 51 T CB 2.297 71.153 68.868 -0.020 0.000 1.184 51 T HN 0.089 nan 8.240 nan 0.000 0.522 52 E N 0.339 120.527 120.200 -0.019 0.000 2.153 52 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 52 E C 2.175 178.763 176.600 -0.021 0.000 0.988 52 E CA 1.195 57.585 56.400 -0.016 0.000 0.811 52 E CB -0.487 29.202 29.700 -0.019 0.000 0.746 52 E HN 0.759 nan 8.360 nan 0.000 0.466 53 A N 1.146 123.954 122.820 -0.020 0.000 1.902 53 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 53 A C 1.935 179.508 177.584 -0.018 0.000 1.181 53 A CA 1.645 53.671 52.037 -0.018 0.000 0.623 53 A CB -0.469 18.522 19.000 -0.014 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.443 54 E N -0.765 119.423 120.200 -0.021 0.000 2.106 54 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 54 E C 2.089 178.669 176.600 -0.034 0.000 0.984 54 E CA 1.294 57.680 56.400 -0.023 0.000 0.806 54 E CB -0.251 29.429 29.700 -0.034 0.000 0.750 54 E HN 0.663 nan 8.360 nan 0.000 0.458 55 M N 0.609 120.184 119.600 -0.042 0.000 2.086 55 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 55 M C 2.122 178.391 176.300 -0.051 0.000 1.067 55 M CA 1.516 56.787 55.300 -0.049 0.000 1.116 55 M CB -0.141 32.454 32.600 -0.008 0.000 1.348 55 M HN -0.066 nan 8.290 nan 0.000 0.407 56 K N 0.113 120.490 120.400 -0.038 0.000 2.147 56 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 56 K C 1.913 178.494 176.600 -0.032 0.000 1.049 56 K CA 1.354 57.617 56.287 -0.039 0.000 0.936 56 K CB -0.198 32.282 32.500 -0.034 0.000 0.722 56 K HN 0.303 nan 8.250 nan 0.000 0.446 57 A N 1.011 123.818 122.820 -0.021 0.000 2.167 57 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 57 A C 1.155 178.742 177.584 0.004 0.000 1.151 57 A CA 0.207 52.240 52.037 -0.007 0.000 0.735 57 A CB 0.037 19.038 19.000 0.002 0.000 0.802 57 A HN 0.150 nan 8.150 nan 0.000 0.467 58 S N 0.021 115.718 115.700 -0.005 0.000 2.443 58 S HA 0.172 4.641 4.470 -0.001 0.000 0.284 58 S C 0.939 175.544 174.600 0.008 0.000 1.206 58 S CA -0.145 58.068 58.200 0.021 0.000 1.074 58 S CB 0.626 63.834 63.200 0.014 0.000 0.963 58 S HN 0.441 nan 8.310 nan 0.000 0.501 59 E N 3.755 123.980 120.200 0.041 0.000 2.107 59 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 59 E C 1.098 177.730 176.600 0.053 0.000 0.982 59 E CA 1.433 57.854 56.400 0.034 0.000 0.809 59 E CB 0.010 29.734 29.700 0.041 0.000 0.756 59 E HN 0.729 nan 8.360 nan 0.000 0.459 60 D N -0.371 120.104 120.400 0.125 0.000 2.117 60 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 60 D C 1.808 178.178 176.300 0.116 0.000 0.982 60 D CA 0.585 54.717 54.000 0.220 0.000 0.828 60 D CB -0.233 40.821 40.800 0.422 0.000 0.967 60 D HN 0.168 nan 8.370 nan 0.000 0.464 61 L N 1.265 122.404 121.223 -0.141 0.000 2.046 61 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 61 L C 2.046 178.725 176.870 -0.319 0.000 1.077 61 L CA 1.780 56.259 54.840 -0.602 0.000 0.747 61 L CB -0.476 41.195 42.059 -0.647 0.000 0.896 61 L HN -0.112 nan 8.230 nan 0.000 0.432 62 K N -0.529 119.779 120.400 -0.153 0.000 2.057 62 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 62 K C 2.117 178.686 176.600 -0.051 0.000 1.049 62 K CA 1.572 57.806 56.287 -0.089 0.000 0.931 62 K CB -0.051 32.421 32.500 -0.045 0.000 0.714 62 K HN 0.301 nan 8.250 nan 0.000 0.440 63 K N 0.822 121.211 120.400 -0.017 0.000 2.057 63 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 63 K C 2.105 178.719 176.600 0.024 0.000 1.049 63 K CA 1.220 57.520 56.287 0.022 0.000 0.931 63 K CB -0.223 32.311 32.500 0.057 0.000 0.714 63 K HN 0.199 nan 8.250 nan 0.000 0.440 64 L N 0.831 122.051 121.223 -0.006 0.000 2.046 64 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 64 L C 2.131 178.976 176.870 -0.041 0.000 1.077 64 L CA 2.056 56.892 54.840 -0.006 0.000 0.747 64 L CB -1.176 40.844 42.059 -0.065 0.000 0.896 64 L HN 0.309 nan 8.230 nan 0.000 0.432 65 G N -0.704 108.022 108.800 -0.124 0.000 2.440 65 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 65 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 65 G C 1.638 176.597 174.900 0.099 0.000 1.154 65 G CA 0.982 46.100 45.100 0.031 0.000 0.767 65 G HN 0.337 nan 8.290 nan 0.000 0.552 66 V N 0.870 120.819 119.914 0.057 0.000 2.343 66 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 66 V C 3.160 179.308 176.094 0.090 0.000 1.051 66 V CA 2.339 64.678 62.300 0.065 0.000 1.036 66 V CB -0.882 30.968 31.823 0.044 0.000 0.654 66 V HN 0.386 nan 8.190 nan 0.000 0.451 67 T N -0.017 114.593 114.554 0.094 0.000 2.720 67 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 67 T C 1.941 176.723 174.700 0.137 0.000 1.037 67 T CA 1.725 63.892 62.100 0.112 0.000 1.144 67 T CB -0.242 68.698 68.868 0.121 0.000 0.864 67 T HN 0.274 nan 8.240 nan 0.000 0.444 68 V N 1.484 121.498 119.914 0.167 0.000 2.261 68 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 68 V C 2.501 178.695 176.094 0.165 0.000 1.047 68 V CA 1.499 63.916 62.300 0.194 0.000 1.015 68 V CB -0.624 31.376 31.823 0.295 0.000 0.642 68 V HN 0.447 nan 8.190 nan 0.000 0.446 69 L N -0.467 120.867 121.223 0.186 0.000 2.141 69 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 69 L C 2.580 179.609 176.870 0.266 0.000 1.094 69 L CA 1.694 56.685 54.840 0.252 0.000 0.763 69 L CB -0.960 41.214 42.059 0.191 0.000 0.908 69 L HN 0.384 nan 8.230 nan 0.000 0.437 70 T N 0.032 114.688 114.554 0.171 0.000 2.777 70 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 70 T C 2.037 176.800 174.700 0.104 0.000 1.040 70 T CA 1.303 63.489 62.100 0.143 0.000 1.141 70 T CB -0.119 68.810 68.868 0.102 0.000 0.868 70 T HN 0.435 nan 8.240 nan 0.000 0.444 71 A N 1.205 124.075 122.820 0.084 0.000 1.898 71 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 71 A C 2.226 179.788 177.584 -0.037 0.000 1.181 71 A CA 1.169 53.231 52.037 0.041 0.000 0.620 71 A CB -0.763 18.275 19.000 0.062 0.000 0.819 71 A HN 0.398 nan 8.150 nan 0.000 0.442 72 L N 0.130 121.312 121.223 -0.069 0.000 2.056 72 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 72 L C 2.376 179.025 176.870 -0.368 0.000 1.078 72 L CA 2.231 56.910 54.840 -0.269 0.000 0.749 72 L CB -1.055 40.846 42.059 -0.263 0.000 0.901 72 L HN 0.295 nan 8.230 nan 0.000 0.433 73 G N -1.020 107.670 108.800 -0.184 0.000 2.418 73 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 73 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 73 G C 1.605 176.393 174.900 -0.188 0.000 1.158 73 G CA 0.786 45.733 45.100 -0.255 0.000 0.771 73 G HN 0.623 nan 8.290 nan 0.000 0.545 74 A N 0.556 123.331 122.820 -0.074 0.000 1.933 74 A HA 0.064 4.383 4.320 -0.001 0.000 0.218 74 A C 2.393 179.927 177.584 -0.083 0.000 1.175 74 A CA 1.234 53.241 52.037 -0.050 0.000 0.628 74 A CB -0.302 18.695 19.000 -0.006 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 I N -0.451 120.047 120.570 -0.120 0.000 2.202 75 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 75 I C 2.334 178.385 176.117 -0.110 0.000 1.091 75 I CA 1.037 62.283 61.300 -0.089 0.000 1.368 75 I CB -0.307 37.600 38.000 -0.154 0.000 1.058 75 I HN 0.279 nan 8.210 nan 0.000 0.410 76 L N 0.450 121.529 121.223 -0.240 0.000 2.079 76 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 76 L C 2.343 179.056 176.870 -0.263 0.000 1.081 76 L CA 1.502 56.213 54.840 -0.215 0.000 0.752 76 L CB -0.589 41.215 42.059 -0.424 0.000 0.896 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.282 119.979 120.400 -0.231 0.000 2.362 77 K HA -0.101 4.218 4.320 -0.001 0.000 0.200 77 K C 1.783 178.247 176.600 -0.226 0.000 1.046 77 K CA 0.560 56.735 56.287 -0.188 0.000 0.952 77 K CB 0.100 32.541 32.500 -0.100 0.000 0.753 77 K HN 0.094 nan 8.250 nan 0.000 0.466 78 K N 0.851 121.119 120.400 -0.221 0.000 2.432 78 K HA 0.004 4.323 4.320 -0.001 0.000 0.196 78 K C 0.020 176.411 176.600 -0.349 0.000 1.038 78 K CA 0.422 56.599 56.287 -0.184 0.000 0.986 78 K CB 0.100 32.566 32.500 -0.056 0.000 0.782 78 K HN 0.057 nan 8.250 nan 0.000 0.485 79 K N -0.082 119.848 120.400 -0.783 0.000 3.148 79 K HA -0.251 4.068 4.320 -0.001 0.000 0.267 79 K C 0.670 176.718 176.600 -0.919 0.000 0.996 79 K CA 0.299 55.576 56.287 -1.684 0.000 0.737 79 K CB -1.878 29.747 32.500 -1.458 0.000 1.308 79 K HN 0.491 nan 8.250 nan 0.000 0.470 80 G N -0.559 107.946 108.800 -0.492 0.000 2.234 80 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.235 80 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.235 80 G C -0.119 174.311 174.900 -0.784 0.000 0.997 80 G CA 0.319 45.166 45.100 -0.422 0.000 0.623 80 G HN 0.579 nan 8.290 nan 0.000 0.514 81 H N 1.215 120.064 119.070 -0.369 0.000 2.553 81 H HA 0.451 5.006 4.556 -0.001 0.000 0.222 81 H C 1.293 176.518 175.328 -0.172 0.000 1.779 81 H CA 0.341 56.236 56.048 -0.255 0.000 1.241 81 H CB -0.434 29.228 29.762 -0.167 0.000 1.647 81 H HN 0.757 nan 8.280 nan 0.000 0.523 82 H N -0.867 118.218 119.070 0.025 0.000 2.528 82 H HA 0.163 4.718 4.556 -0.002 0.000 0.282 82 H C 0.395 175.746 175.328 0.039 0.000 1.097 82 H CA -0.177 55.888 56.048 0.027 0.000 1.121 82 H CB 0.517 30.296 29.762 0.028 0.000 1.590 82 H HN 0.286 nan 8.280 nan 0.000 0.553 83 E N 2.421 122.746 120.200 0.208 0.000 2.065 83 E HA -0.204 4.145 4.350 -0.001 0.000 0.201 83 E C 2.479 179.151 176.600 0.120 0.000 1.016 83 E CA 1.959 58.456 56.400 0.162 0.000 0.818 83 E CB -0.274 29.479 29.700 0.088 0.000 0.749 83 E HN 0.605 nan 8.360 nan 0.000 0.453 84 A N 0.820 123.697 122.820 0.094 0.000 1.902 84 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 84 A C 1.999 179.628 177.584 0.074 0.000 1.181 84 A CA 1.797 53.877 52.037 0.071 0.000 0.623 84 A CB -0.525 18.507 19.000 0.053 0.000 0.818 84 A HN 0.160 nan 8.150 nan 0.000 0.443 85 E N -0.632 119.620 120.200 0.087 0.000 2.204 85 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 85 E C 1.720 178.364 176.600 0.074 0.000 0.989 85 E CA 0.618 57.063 56.400 0.075 0.000 0.824 85 E CB -0.229 29.515 29.700 0.073 0.000 0.756 85 E HN 0.463 nan 8.360 nan 0.000 0.477 86 L N 0.606 121.876 121.223 0.079 0.000 2.179 86 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 86 L C 1.706 178.610 176.870 0.057 0.000 1.096 86 L CA 1.467 56.337 54.840 0.051 0.000 0.779 86 L CB -0.122 41.952 42.059 0.024 0.000 0.922 86 L HN -0.045 nan 8.230 nan 0.000 0.443 87 K N -0.063 120.376 120.400 0.066 0.000 2.001 87 K HA -0.169 4.151 4.320 -0.001 0.000 0.214 87 K C -0.482 176.161 176.600 0.070 0.000 1.050 87 K CA 2.101 58.426 56.287 0.064 0.000 0.934 87 K CB -1.379 31.154 32.500 0.056 0.000 0.718 87 K HN 0.327 nan 8.250 nan 0.000 0.443 88 P HA -0.177 nan 4.420 nan 0.000 0.219 88 P C 1.455 178.825 177.300 0.116 0.000 1.150 88 P CA 1.123 64.270 63.100 0.079 0.000 0.814 88 P CB 0.050 31.794 31.700 0.075 0.000 0.787 89 L N -0.251 121.043 121.223 0.118 0.000 2.056 89 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 89 L C 2.384 179.363 176.870 0.181 0.000 1.078 89 L CA 2.029 56.951 54.840 0.138 0.000 0.749 89 L CB -1.085 41.016 42.059 0.070 0.000 0.901 89 L HN -0.051 nan 8.230 nan 0.000 0.433 90 A N -0.687 122.220 122.820 0.146 0.000 1.898 90 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 90 A C 2.188 179.898 177.584 0.209 0.000 1.181 90 A CA 1.665 53.844 52.037 0.236 0.000 0.620 90 A CB -0.549 18.556 19.000 0.176 0.000 0.819 90 A HN 0.606 nan 8.150 nan 0.000 0.442 91 Q N 0.364 120.232 119.800 0.113 0.000 2.050 91 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 91 Q C 2.321 178.300 176.000 -0.035 0.000 0.980 91 Q CA 2.455 58.274 55.803 0.026 0.000 0.840 91 Q CB -0.200 28.546 28.738 0.014 0.000 0.898 91 Q HN 0.784 nan 8.270 nan 0.000 0.424 92 S N -0.787 114.926 115.700 0.022 0.000 2.368 92 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 92 S C 1.557 176.005 174.600 -0.254 0.000 1.029 92 S CA 1.290 59.403 58.200 -0.144 0.000 0.988 92 S CB -0.567 62.614 63.200 -0.031 0.000 0.838 92 S HN 0.513 nan 8.310 nan 0.000 0.462 93 H N 1.721 120.790 119.070 -0.001 0.000 2.462 93 H HA 0.415 4.970 4.556 -0.002 0.000 0.292 93 H C 2.353 177.537 175.328 -0.239 0.000 1.049 93 H CA 1.018 57.113 56.048 0.078 0.000 1.334 93 H CB -0.474 29.455 29.762 0.279 0.000 1.404 93 H HN 0.594 nan 8.280 nan 0.000 0.544 94 A N -0.632 121.970 122.820 -0.363 0.000 1.878 94 A HA -0.084 4.235 4.320 -0.001 0.000 0.213 94 A C 2.397 179.446 177.584 -0.891 0.000 1.192 94 A CA 1.730 53.141 52.037 -1.044 0.000 0.619 94 A CB -0.598 17.869 19.000 -0.888 0.000 0.837 94 A HN 0.453 nan 8.150 nan 0.000 0.446 95 T N -2.303 111.955 114.554 -0.493 0.000 3.040 95 T HA 0.040 4.389 4.350 -0.001 0.000 0.252 95 T C 1.889 176.389 174.700 -0.334 0.000 1.064 95 T CA 1.618 63.495 62.100 -0.373 0.000 1.110 95 T CB -0.025 68.704 68.868 -0.231 0.000 0.921 95 T HN 0.279 nan 8.240 nan 0.000 0.480 96 K N 0.339 120.496 120.400 -0.405 0.000 2.108 96 K HA 0.100 4.419 4.320 -0.001 0.000 0.204 96 K C 2.094 178.450 176.600 -0.407 0.000 1.036 96 K CA 1.333 57.358 56.287 -0.436 0.000 0.965 96 K CB -0.516 31.626 32.500 -0.597 0.000 0.804 96 K HN 0.390 nan 8.250 nan 0.000 0.454 97 H N 0.571 119.478 119.070 -0.271 0.000 2.525 97 H HA 0.207 4.762 4.556 -0.002 0.000 0.275 97 H C -0.079 175.093 175.328 -0.260 0.000 0.984 97 H CA 0.615 56.493 56.048 -0.284 0.000 1.264 97 H CB 0.119 29.638 29.762 -0.405 0.000 1.432 97 H HN 0.019 nan 8.280 nan 0.000 0.549 98 K N 0.699 120.931 120.400 -0.280 0.000 3.939 98 K HA -0.110 4.209 4.320 -0.001 0.000 0.281 98 K C -1.144 175.374 176.600 -0.137 0.000 0.981 98 K CA 0.148 56.213 56.287 -0.370 0.000 0.833 98 K CB -1.403 30.973 32.500 -0.208 0.000 1.501 98 K HN 0.209 nan 8.250 nan 0.000 0.445 99 I N 2.302 122.834 120.570 -0.064 0.000 2.307 99 I HA 0.245 4.414 4.170 -0.001 0.000 0.289 99 I C -1.712 174.560 176.117 0.258 0.000 1.021 99 I CA -2.732 58.645 61.300 0.129 0.000 1.224 99 I CB 0.709 38.891 38.000 0.302 0.000 1.376 99 I HN 0.086 nan 8.210 nan 0.000 0.470 100 P HA 0.155 nan 4.420 nan 0.000 0.272 100 P C 1.175 178.497 177.300 0.038 0.000 1.223 100 P CA -0.382 62.730 63.100 0.019 0.000 0.784 100 P CB 1.534 33.053 31.700 -0.302 0.000 0.923 101 I N 1.463 122.068 120.570 0.059 0.000 2.248 101 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 101 I C 2.283 178.326 176.117 -0.124 0.000 1.107 101 I CA 1.873 63.137 61.300 -0.061 0.000 1.373 101 I CB -1.429 36.505 38.000 -0.111 0.000 1.055 101 I HN 0.473 nan 8.210 nan 0.000 0.418 102 K N 1.088 121.374 120.400 -0.190 0.000 2.074 102 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 102 K C 2.093 178.375 176.600 -0.530 0.000 1.048 102 K CA 1.693 57.762 56.287 -0.363 0.000 0.926 102 K CB -0.438 31.867 32.500 -0.325 0.000 0.713 102 K HN 0.170 nan 8.250 nan 0.000 0.444 103 Y N 0.657 120.712 120.300 -0.408 0.000 2.352 103 Y HA -0.011 4.538 4.550 -0.001 0.000 0.292 103 Y C 1.877 177.749 175.900 -0.046 0.000 1.136 103 Y CA 0.554 58.532 58.100 -0.204 0.000 1.227 103 Y CB -0.412 38.104 38.460 0.094 0.000 0.991 103 Y HN 0.021 nan 8.280 nan 0.000 0.545 104 L N -0.629 120.660 121.223 0.109 0.000 2.156 104 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 104 L C 2.081 178.996 176.870 0.075 0.000 1.095 104 L CA 1.091 56.001 54.840 0.116 0.000 0.770 104 L CB -0.381 41.701 42.059 0.038 0.000 0.914 104 L HN 0.170 nan 8.230 nan 0.000 0.439 105 E N -0.188 119.990 120.200 -0.038 0.000 2.072 105 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 105 E C 2.153 178.823 176.600 0.117 0.000 0.982 105 E CA 0.944 57.340 56.400 -0.006 0.000 0.803 105 E CB -0.012 29.632 29.700 -0.094 0.000 0.755 105 E HN 0.288 nan 8.360 nan 0.000 0.453 106 F N 0.821 120.752 119.950 -0.032 0.000 2.134 106 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 106 F C 2.284 178.071 175.800 -0.021 0.000 1.097 106 F CA 0.655 58.562 58.000 -0.154 0.000 1.264 106 F CB -0.738 38.021 39.000 -0.402 0.000 1.001 106 F HN 0.034 nan 8.300 nan 0.000 0.479 107 I N -0.978 119.720 120.570 0.213 0.000 2.546 107 I HA -0.235 3.934 4.170 -0.001 0.000 0.255 107 I C 2.186 178.364 176.117 0.101 0.000 1.163 107 I CA 0.801 62.169 61.300 0.113 0.000 1.457 107 I CB -0.188 37.869 38.000 0.095 0.000 1.092 107 I HN -0.017 nan 8.210 nan 0.000 0.434 108 S N 0.633 116.412 115.700 0.133 0.000 2.368 108 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 108 S C 1.700 176.381 174.600 0.135 0.000 1.030 108 S CA 1.419 59.695 58.200 0.126 0.000 0.999 108 S CB -0.244 63.035 63.200 0.132 0.000 0.844 108 S HN 0.531 nan 8.310 nan 0.000 0.459 109 E N 1.411 121.704 120.200 0.155 0.000 2.077 109 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 109 E C 2.360 179.050 176.600 0.151 0.000 0.989 109 E CA 1.036 57.535 56.400 0.164 0.000 0.800 109 E CB -0.262 29.556 29.700 0.197 0.000 0.746 109 E HN 0.511 nan 8.360 nan 0.000 0.452 110 A N 1.117 124.004 122.820 0.111 0.000 1.933 110 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 110 A C 2.173 179.804 177.584 0.079 0.000 1.175 110 A CA 1.017 53.089 52.037 0.058 0.000 0.628 110 A CB -0.539 18.441 19.000 -0.033 0.000 0.814 110 A HN 0.133 nan 8.150 nan 0.000 0.444 111 I N -0.445 120.169 120.570 0.073 0.000 2.179 111 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 111 I C 2.285 178.453 176.117 0.084 0.000 1.088 111 I CA 1.325 62.672 61.300 0.077 0.000 1.357 111 I CB -0.276 37.782 38.000 0.098 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N -0.058 120.598 120.570 0.144 0.000 2.286 112 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 112 I C 2.624 178.851 176.117 0.184 0.000 1.115 112 I CA 1.556 62.980 61.300 0.207 0.000 1.392 112 I CB -0.498 37.668 38.000 0.275 0.000 1.065 112 I HN 0.302 nan 8.210 nan 0.000 0.418 113 H N 0.397 119.521 119.070 0.091 0.000 2.321 113 H HA -0.139 4.416 4.556 -0.002 0.000 0.300 113 H C 2.160 177.525 175.328 0.062 0.000 1.087 113 H CA 1.991 58.091 56.048 0.087 0.000 1.319 113 H CB 0.032 29.822 29.762 0.045 0.000 1.379 113 H HN 0.036 nan 8.280 nan 0.000 0.501 114 V N 0.720 120.709 119.914 0.126 0.000 2.358 114 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 114 V C 2.569 178.617 176.094 -0.077 0.000 1.047 114 V CA 1.673 63.989 62.300 0.026 0.000 1.035 114 V CB -0.500 31.346 31.823 0.039 0.000 0.658 114 V HN 0.436 nan 8.190 nan 0.000 0.452 115 L N -0.510 120.616 121.223 -0.162 0.000 2.093 115 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 115 L C 2.590 179.251 176.870 -0.348 0.000 1.085 115 L CA 1.981 56.612 54.840 -0.349 0.000 0.755 115 L CB -0.879 40.603 42.059 -0.961 0.000 0.904 115 L HN 0.448 nan 8.230 nan 0.000 0.435 116 H N -0.443 118.451 119.070 -0.293 0.000 2.353 116 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 116 H C 2.535 177.831 175.328 -0.053 0.000 1.090 116 H CA 1.853 57.947 56.048 0.076 0.000 1.327 116 H CB 0.126 29.977 29.762 0.149 0.000 1.383 116 H HN 0.156 nan 8.280 nan 0.000 0.508 117 S N -0.428 115.164 115.700 -0.181 0.000 2.355 117 S HA -0.067 4.402 4.470 -0.001 0.000 0.222 117 S C 2.105 176.550 174.600 -0.259 0.000 1.031 117 S CA 1.181 59.233 58.200 -0.247 0.000 0.993 117 S CB -0.049 63.015 63.200 -0.227 0.000 0.859 117 S HN 0.522 nan 8.310 nan 0.000 0.453 118 R N -0.746 119.570 120.500 -0.307 0.000 2.210 118 R HA 0.160 4.500 4.340 -0.001 0.000 0.203 118 R C 0.308 176.199 176.300 -0.681 0.000 1.010 118 R CA 0.666 56.460 56.100 -0.509 0.000 1.008 118 R CB 0.079 29.985 30.300 -0.658 0.000 0.923 118 R HN 0.475 nan 8.270 nan 0.000 0.469 119 H N 0.037 119.052 119.070 -0.092 0.000 2.624 119 H HA 0.175 4.730 4.556 -0.002 0.000 0.233 119 H C -1.922 173.419 175.328 0.022 0.000 1.376 119 H CA -1.716 54.309 56.048 -0.038 0.000 1.137 119 H CB 0.937 30.672 29.762 -0.045 0.000 1.867 119 H HN 0.077 nan 8.280 nan 0.000 0.547 120 P HA -0.145 nan 4.420 nan 0.000 0.216 120 P C 1.759 179.116 177.300 0.096 0.000 1.150 120 P CA 1.372 64.481 63.100 0.015 0.000 0.843 120 P CB 0.010 31.646 31.700 -0.107 0.000 0.787 121 G N -0.369 108.486 108.800 0.091 0.000 2.471 121 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.219 121 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.219 121 G C 1.392 176.382 174.900 0.151 0.000 1.125 121 G CA 0.359 45.519 45.100 0.100 0.000 0.775 121 G HN 0.270 nan 8.290 nan 0.000 0.548 122 N N -0.728 118.099 118.700 0.211 0.000 2.204 122 N HA 0.168 4.907 4.740 -0.001 0.000 0.219 122 N C -0.853 174.873 175.510 0.360 0.000 1.151 122 N CA -0.243 52.965 53.050 0.264 0.000 0.867 122 N CB 0.699 39.309 38.487 0.205 0.000 1.043 122 N HN 0.214 nan 8.380 nan 0.000 0.516 123 F N 0.725 120.742 119.950 0.111 0.000 2.541 123 F HA 0.427 4.953 4.527 -0.002 0.000 0.368 123 F C 0.845 176.716 175.800 0.119 0.000 1.530 123 F CA -0.916 57.156 58.000 0.120 0.000 1.102 123 F CB 0.117 39.204 39.000 0.146 0.000 1.382 123 F HN -0.169 nan 8.300 nan 0.000 0.541 124 G N 0.440 109.250 108.800 0.017 0.000 2.553 124 G HA2 0.367 4.326 3.960 -0.001 0.000 0.278 124 G HA3 0.367 4.326 3.960 -0.001 0.000 0.278 124 G C 1.110 175.923 174.900 -0.146 0.000 1.349 124 G CA 0.010 45.098 45.100 -0.020 0.000 1.037 124 G HN 0.489 nan 8.290 nan 0.000 0.508 125 A N -0.578 122.185 122.820 -0.095 0.000 1.883 125 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 125 A C 2.028 179.519 177.584 -0.156 0.000 1.186 125 A CA 2.344 54.306 52.037 -0.125 0.000 0.624 125 A CB -0.564 18.395 19.000 -0.069 0.000 0.822 125 A HN 0.541 nan 8.150 nan 0.000 0.444 126 D N -0.031 120.300 120.400 -0.116 0.000 2.117 126 D HA -0.052 4.588 4.640 -0.001 0.000 0.197 126 D C 2.245 178.461 176.300 -0.142 0.000 0.987 126 D CA 1.568 55.504 54.000 -0.107 0.000 0.829 126 D CB -0.504 40.255 40.800 -0.068 0.000 0.961 126 D HN 0.436 nan 8.370 nan 0.000 0.460 127 A N 0.749 123.469 122.820 -0.166 0.000 1.933 127 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 127 A C 2.148 179.500 177.584 -0.386 0.000 1.175 127 A CA 1.737 53.670 52.037 -0.173 0.000 0.628 127 A CB -0.668 18.290 19.000 -0.070 0.000 0.814 127 A HN 0.246 nan 8.150 nan 0.000 0.444 128 Q N -0.639 118.737 119.800 -0.707 0.000 2.079 128 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 128 Q C 2.036 177.869 176.000 -0.277 0.000 0.974 128 Q CA 1.523 56.844 55.803 -0.802 0.000 0.840 128 Q CB -0.503 27.792 28.738 -0.739 0.000 0.898 128 Q HN 0.572 nan 8.270 nan 0.000 0.430 129 G N 0.226 108.900 108.800 -0.210 0.000 2.418 129 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 129 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 129 G C 1.429 176.260 174.900 -0.115 0.000 1.158 129 G CA 0.831 45.855 45.100 -0.126 0.000 0.771 129 G HN 0.489 nan 8.290 nan 0.000 0.545 130 A N 0.262 123.005 122.820 -0.128 0.000 1.898 130 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 130 A C 2.312 179.829 177.584 -0.113 0.000 1.181 130 A CA 2.217 54.169 52.037 -0.141 0.000 0.620 130 A CB -0.366 18.562 19.000 -0.120 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.605 120.198 119.600 -0.011 0.000 2.117 131 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 131 M C 1.689 178.021 176.300 0.053 0.000 1.065 131 M CA 2.194 57.549 55.300 0.091 0.000 1.114 131 M CB -0.869 31.936 32.600 0.342 0.000 1.361 131 M HN 0.522 nan 8.290 nan 0.000 0.408 132 N N -0.032 118.689 118.700 0.034 0.000 2.120 132 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 132 N C 1.725 177.230 175.510 -0.009 0.000 1.024 132 N CA 1.815 54.883 53.050 0.029 0.000 0.852 132 N CB -0.216 38.278 38.487 0.011 0.000 1.003 132 N HN 0.477 nan 8.380 nan 0.000 0.424 133 K N -0.445 119.917 120.400 -0.063 0.000 2.057 133 K HA -0.036 4.283 4.320 -0.001 0.000 0.207 133 K C 1.862 178.398 176.600 -0.106 0.000 1.049 133 K CA 1.212 57.440 56.287 -0.099 0.000 0.931 133 K CB -0.265 32.138 32.500 -0.162 0.000 0.714 133 K HN 0.279 nan 8.250 nan 0.000 0.440 134 A N 0.932 123.663 122.820 -0.148 0.000 1.902 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 134 A C 2.040 179.659 177.584 0.058 0.000 1.181 134 A CA 1.224 53.195 52.037 -0.110 0.000 0.623 134 A CB -0.509 18.412 19.000 -0.132 0.000 0.818 134 A HN 0.293 nan 8.150 nan 0.000 0.443 135 L N -0.860 120.397 121.223 0.057 0.000 2.156 135 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 135 L C 2.529 179.497 176.870 0.163 0.000 1.095 135 L CA 1.124 56.043 54.840 0.132 0.000 0.770 135 L CB -0.516 41.605 42.059 0.104 0.000 0.914 135 L HN 0.457 nan 8.230 nan 0.000 0.439 136 E N 0.133 120.380 120.200 0.079 0.000 2.072 136 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 136 E C 2.111 178.738 176.600 0.044 0.000 0.985 136 E CA 1.027 57.453 56.400 0.043 0.000 0.801 136 E CB -0.126 29.580 29.700 0.010 0.000 0.750 136 E HN 0.249 nan 8.360 nan 0.000 0.452 137 L N 0.883 122.151 121.223 0.075 0.000 2.017 137 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 137 L C 2.159 179.117 176.870 0.146 0.000 1.073 137 L CA 1.572 56.480 54.840 0.113 0.000 0.745 137 L CB -0.671 41.487 42.059 0.166 0.000 0.894 137 L HN 0.070 nan 8.230 nan 0.000 0.432 138 F N 0.638 120.592 119.950 0.006 0.000 2.095 138 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 138 F C 2.538 178.264 175.800 -0.124 0.000 1.104 138 F CA 1.908 59.843 58.000 -0.108 0.000 1.232 138 F CB -0.410 38.522 39.000 -0.114 0.000 0.987 138 F HN 0.037 nan 8.300 nan 0.000 0.475 139 R N 0.356 120.689 120.500 -0.279 0.000 2.096 139 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 139 R C 2.388 178.501 176.300 -0.311 0.000 1.127 139 R CA 1.609 57.473 56.100 -0.394 0.000 0.968 139 R CB -0.519 29.683 30.300 -0.164 0.000 0.861 139 R HN 0.357 nan 8.270 nan 0.000 0.440 140 K N 1.010 121.309 120.400 -0.169 0.000 2.026 140 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 140 K C 1.240 177.760 176.600 -0.133 0.000 1.048 140 K CA 1.969 58.184 56.287 -0.120 0.000 0.929 140 K CB 0.030 32.500 32.500 -0.050 0.000 0.713 140 K HN -0.027 nan 8.250 nan 0.000 0.439 141 D N 0.830 121.159 120.400 -0.118 0.000 2.144 141 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 141 D C 1.927 178.112 176.300 -0.192 0.000 0.978 141 D CA 0.722 54.673 54.000 -0.081 0.000 0.833 141 D CB -0.000 40.842 40.800 0.070 0.000 0.961 141 D HN 0.209 nan 8.370 nan 0.000 0.470 142 I N 1.000 121.333 120.570 -0.395 0.000 2.252 142 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 142 I C 2.309 178.131 176.117 -0.492 0.000 1.102 142 I CA 0.660 61.655 61.300 -0.508 0.000 1.385 142 I CB -0.787 36.705 38.000 -0.846 0.000 1.064 142 I HN -0.107 nan 8.210 nan 0.000 0.414 143 A N 0.811 123.372 122.820 -0.432 0.000 1.902 143 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 143 A C 2.557 180.081 177.584 -0.100 0.000 1.181 143 A CA 1.920 53.779 52.037 -0.297 0.000 0.623 143 A CB -0.713 18.162 19.000 -0.208 0.000 0.818 143 A HN 0.427 nan 8.150 nan 0.000 0.443 144 A N -0.475 122.293 122.820 -0.086 0.000 1.902 144 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 144 A C 2.033 179.631 177.584 0.023 0.000 1.181 144 A CA 2.131 54.155 52.037 -0.022 0.000 0.623 144 A CB -0.335 18.652 19.000 -0.021 0.000 0.818 144 A HN 0.368 nan 8.150 nan 0.000 0.443 145 K N -0.946 119.465 120.400 0.020 0.000 2.057 145 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 145 K C 1.710 178.428 176.600 0.197 0.000 1.050 145 K CA 1.077 57.413 56.287 0.081 0.000 0.935 145 K CB -0.723 31.813 32.500 0.060 0.000 0.715 145 K HN 0.528 nan 8.250 nan 0.000 0.439 146 Y N 1.547 121.858 120.300 0.019 0.000 2.114 146 Y HA -0.207 4.341 4.550 -0.003 0.000 0.282 146 Y C 2.217 178.154 175.900 0.062 0.000 1.165 146 Y CA 1.063 59.212 58.100 0.081 0.000 1.148 146 Y CB -0.492 38.033 38.460 0.110 0.000 0.972 146 Y HN 0.073 nan 8.280 nan 0.000 0.504 147 K N 0.427 120.940 120.400 0.189 0.000 2.032 147 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 147 K C 1.878 178.518 176.600 0.066 0.000 1.048 147 K CA 1.916 58.255 56.287 0.087 0.000 0.927 147 K CB -0.142 32.385 32.500 0.045 0.000 0.712 147 K HN 0.406 nan 8.250 nan 0.000 0.441 148 E N 0.363 120.604 120.200 0.067 0.000 2.153 148 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 148 E C 1.812 178.440 176.600 0.047 0.000 0.988 148 E CA 0.912 57.340 56.400 0.048 0.000 0.811 148 E CB 0.009 29.736 29.700 0.046 0.000 0.746 148 E HN 0.310 nan 8.360 nan 0.000 0.466 149 L N -0.680 120.583 121.223 0.066 0.000 2.554 149 L HA 0.121 4.461 4.340 -0.001 0.000 0.226 149 L C 1.356 178.245 176.870 0.032 0.000 1.137 149 L CA 0.409 55.274 54.840 0.042 0.000 0.863 149 L CB 0.082 42.165 42.059 0.040 0.000 0.985 149 L HN 0.305 nan 8.230 nan 0.000 0.451 150 G N -0.889 107.939 108.800 0.047 0.000 2.141 150 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.231 150 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.231 150 G C 0.320 175.261 174.900 0.068 0.000 0.984 150 G CA 0.392 45.514 45.100 0.038 0.000 0.660 150 G HN 0.344 nan 8.290 nan 0.000 0.525 151 Y N 0.110 120.354 120.300 -0.094 0.000 2.576 151 Y HA 0.411 4.962 4.550 0.002 0.000 0.282 151 Y C 1.302 177.151 175.900 -0.084 0.000 1.139 151 Y CA 1.262 59.270 58.100 -0.152 0.000 1.265 151 Y CB 0.137 38.391 38.460 -0.343 0.000 1.376 151 Y HN 0.358 nan 8.280 nan 0.000 0.511 152 Q N 1.956 121.721 119.800 -0.059 0.000 2.352 152 Q HA -0.003 4.336 4.340 -0.001 0.000 0.347 152 Q C -0.636 175.182 176.000 -0.303 0.000 1.233 152 Q CA 1.195 56.967 55.803 -0.052 0.000 1.080 152 Q CB -1.188 27.540 28.738 -0.017 0.000 1.195 152 Q HN 0.769 nan 8.270 nan 0.000 0.297 153 G N 0.000 108.562 108.800 -0.397 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.834 45.100 -0.444 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925