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 2mgf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVTVL 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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 2.541 122.449 119.914 -0.010 0.000 2.525 1 V HA 0.521 4.640 4.120 -0.001 0.000 0.299 1 V C -0.680 175.397 176.094 -0.028 0.000 1.034 1 V CA -0.602 61.704 62.300 0.010 0.000 0.863 1 V CB 1.987 33.821 31.823 0.018 0.000 0.999 1 V HN 0.732 nan 8.190 nan 0.000 0.423 2 L N 4.006 125.192 121.223 -0.062 0.000 2.395 2 L HA 0.479 4.818 4.340 -0.001 0.000 0.269 2 L C 0.957 177.772 176.870 -0.091 0.000 1.133 2 L CA 0.769 55.448 54.840 -0.269 0.000 0.812 2 L CB 1.603 43.095 42.059 -0.944 0.000 1.125 2 L HN 0.891 nan 8.230 nan 0.000 0.452 3 S N 0.580 116.221 115.700 -0.098 0.000 2.632 3 S HA 0.172 4.641 4.470 -0.001 0.000 0.267 3 S C 0.965 175.635 174.600 0.116 0.000 1.276 3 S CA -0.310 57.906 58.200 0.026 0.000 0.998 3 S CB 1.006 64.205 63.200 -0.002 0.000 0.953 3 S HN 0.632 nan 8.310 nan 0.000 0.547 4 E N 1.790 122.099 120.200 0.182 0.000 2.085 4 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 4 E C 2.016 178.717 176.600 0.168 0.000 0.994 4 E CA 2.003 58.547 56.400 0.241 0.000 0.801 4 E CB -1.187 28.602 29.700 0.149 0.000 0.743 4 E HN 0.863 nan 8.360 nan 0.000 0.453 5 G N 0.031 108.878 108.800 0.078 0.000 2.432 5 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.219 5 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.219 5 G C 1.408 176.320 174.900 0.020 0.000 1.135 5 G CA 0.870 45.998 45.100 0.045 0.000 0.767 5 G HN 0.377 nan 8.290 nan 0.000 0.550 6 E N -0.489 119.683 120.200 -0.045 0.000 2.072 6 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 6 E C 2.190 178.721 176.600 -0.116 0.000 0.982 6 E CA 0.602 56.920 56.400 -0.137 0.000 0.803 6 E CB -0.194 29.339 29.700 -0.277 0.000 0.755 6 E HN 0.702 nan 8.360 nan 0.000 0.453 7 W N 1.472 122.787 121.300 0.023 0.000 2.342 7 W HA -0.185 4.474 4.660 -0.001 0.000 0.297 7 W C 2.543 179.091 176.519 0.048 0.000 1.213 7 W CA 0.347 57.709 57.345 0.028 0.000 1.251 7 W CB 0.069 29.542 29.460 0.021 0.000 1.136 7 W HN 0.071 nan 8.180 nan 0.000 0.526 8 Q N 0.197 120.151 119.800 0.255 0.000 2.124 8 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 8 Q C 2.212 178.328 176.000 0.193 0.000 0.977 8 Q CA 1.291 57.211 55.803 0.195 0.000 0.850 8 Q CB -0.932 27.881 28.738 0.126 0.000 0.901 8 Q HN 0.459 nan 8.270 nan 0.000 0.429 9 L N -0.237 121.071 121.223 0.140 0.000 2.141 9 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 9 L C 2.347 179.341 176.870 0.207 0.000 1.094 9 L CA 0.614 55.542 54.840 0.147 0.000 0.763 9 L CB -0.317 41.779 42.059 0.063 0.000 0.908 9 L HN 0.026 nan 8.230 nan 0.000 0.437 10 V N -0.161 119.866 119.914 0.188 0.000 2.407 10 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 10 V C 2.165 178.424 176.094 0.275 0.000 1.041 10 V CA 1.318 63.750 62.300 0.220 0.000 1.040 10 V CB -0.165 31.766 31.823 0.180 0.000 0.671 10 V HN 0.346 nan 8.190 nan 0.000 0.455 11 L N -0.703 120.686 121.223 0.277 0.000 2.395 11 L HA -0.050 4.289 4.340 -0.001 0.000 0.218 11 L C 2.417 179.422 176.870 0.224 0.000 1.130 11 L CA 0.905 55.899 54.840 0.256 0.000 0.826 11 L CB -0.612 41.571 42.059 0.206 0.000 0.941 11 L HN 0.432 nan 8.230 nan 0.000 0.451 12 H N -0.411 118.743 119.070 0.140 0.000 2.363 12 H HA -0.110 4.445 4.556 -0.001 0.000 0.301 12 H C 2.071 177.432 175.328 0.054 0.000 1.074 12 H CA 1.669 57.770 56.048 0.088 0.000 1.354 12 H CB 0.142 29.952 29.762 0.079 0.000 1.397 12 H HN 0.030 nan 8.280 nan 0.000 0.516 13 V N 0.251 120.165 119.914 -0.000 0.000 2.719 13 V HA -0.119 4.000 4.120 -0.001 0.000 0.252 13 V C 2.011 177.964 176.094 -0.235 0.000 1.065 13 V CA 1.287 63.495 62.300 -0.154 0.000 1.086 13 V CB -0.540 31.340 31.823 0.095 0.000 0.700 13 V HN 0.667 nan 8.190 nan 0.000 0.467 14 W N 0.453 121.641 121.300 -0.186 0.000 2.388 14 W HA -0.154 4.506 4.660 -0.001 0.000 0.294 14 W C 2.264 178.644 176.519 -0.232 0.000 1.212 14 W CA 1.518 58.746 57.345 -0.195 0.000 1.271 14 W CB -0.196 29.214 29.460 -0.084 0.000 1.126 14 W HN 0.414 nan 8.180 nan 0.000 0.535 15 A N 0.611 123.344 122.820 -0.145 0.000 2.019 15 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 15 A C 1.952 179.348 177.584 -0.313 0.000 1.164 15 A CA 1.399 53.326 52.037 -0.183 0.000 0.644 15 A CB -0.478 18.448 19.000 -0.124 0.000 0.805 15 A HN 0.065 nan 8.150 nan 0.000 0.449 16 K N -0.278 119.857 120.400 -0.442 0.000 2.062 16 K HA 0.011 4.330 4.320 -0.001 0.000 0.205 16 K C 1.973 178.245 176.600 -0.547 0.000 1.051 16 K CA 1.151 57.165 56.287 -0.455 0.000 0.941 16 K CB -1.097 31.011 32.500 -0.654 0.000 0.719 16 K HN 0.321 nan 8.250 nan 0.000 0.440 17 V N 2.261 121.636 119.914 -0.897 0.000 2.287 17 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 17 V C 2.026 177.604 176.094 -0.860 0.000 1.053 17 V CA 1.773 63.304 62.300 -1.281 0.000 1.027 17 V CB -0.478 30.377 31.823 -1.613 0.000 0.646 17 V HN 0.396 nan 8.190 nan 0.000 0.447 18 E N -0.132 119.655 120.200 -0.689 0.000 2.401 18 E HA -0.140 4.210 4.350 -0.001 0.000 0.199 18 E C 2.111 178.587 176.600 -0.207 0.000 1.023 18 E CA 0.854 57.026 56.400 -0.380 0.000 0.859 18 E CB -0.201 29.345 29.700 -0.256 0.000 0.780 18 E HN 0.643 nan 8.360 nan 0.000 0.523 19 A N 1.141 123.851 122.820 -0.184 0.000 2.067 19 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 19 A C 0.924 178.491 177.584 -0.029 0.000 1.156 19 A CA 0.767 52.757 52.037 -0.078 0.000 0.683 19 A CB 0.369 19.344 19.000 -0.042 0.000 0.808 19 A HN 0.062 nan 8.150 nan 0.000 0.455 20 D N -1.065 119.336 120.400 0.001 0.000 2.472 20 D HA 0.331 4.970 4.640 -0.001 0.000 0.248 20 D C 0.564 176.934 176.300 0.116 0.000 1.271 20 D CA -0.258 53.789 54.000 0.078 0.000 0.888 20 D CB 0.701 41.577 40.800 0.126 0.000 1.337 20 D HN -0.124 nan 8.370 nan 0.000 0.526 21 V N 1.904 121.818 119.914 0.000 0.000 2.453 21 V HA -0.061 4.058 4.120 -0.001 0.000 0.247 21 V C 2.445 178.553 176.094 0.024 0.000 1.048 21 V CA 1.980 64.266 62.300 -0.024 0.000 1.049 21 V CB -0.398 31.401 31.823 -0.040 0.000 0.672 21 V HN 0.561 nan 8.190 nan 0.000 0.457 22 A N 0.532 123.362 122.820 0.016 0.000 1.929 22 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 22 A C 2.396 179.973 177.584 -0.010 0.000 1.176 22 A CA 1.657 53.697 52.037 0.004 0.000 0.628 22 A CB -1.075 17.923 19.000 -0.005 0.000 0.816 22 A HN 0.495 nan 8.150 nan 0.000 0.444 23 G N -1.020 107.770 108.800 -0.018 0.000 2.418 23 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 23 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 23 G C 1.382 176.204 174.900 -0.130 0.000 1.158 23 G CA 1.313 46.361 45.100 -0.087 0.000 0.771 23 G HN 0.674 nan 8.290 nan 0.000 0.545 24 H N 0.185 119.202 119.070 -0.088 0.000 2.357 24 H HA 0.066 4.622 4.556 -0.001 0.000 0.301 24 H C 2.819 178.100 175.328 -0.080 0.000 1.082 24 H CA 1.192 57.183 56.048 -0.094 0.000 1.342 24 H CB -0.420 29.258 29.762 -0.140 0.000 1.389 24 H HN 0.344 nan 8.280 nan 0.000 0.511 25 G N 0.353 109.186 108.800 0.054 0.000 2.491 25 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.218 25 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.218 25 G C 1.501 176.373 174.900 -0.047 0.000 1.180 25 G CA 0.998 46.103 45.100 0.010 0.000 0.774 25 G HN 0.401 nan 8.290 nan 0.000 0.562 26 Q N -0.019 119.742 119.800 -0.066 0.000 2.014 26 Q HA -0.151 4.188 4.340 -0.001 0.000 0.207 26 Q C 2.420 178.354 176.000 -0.110 0.000 0.993 26 Q CA 1.679 57.422 55.803 -0.100 0.000 0.850 26 Q CB -0.228 28.452 28.738 -0.096 0.000 0.916 26 Q HN 0.338 nan 8.270 nan 0.000 0.417 27 D N 0.335 120.676 120.400 -0.099 0.000 2.133 27 D HA -0.181 4.459 4.640 -0.001 0.000 0.192 27 D C 1.780 178.032 176.300 -0.081 0.000 1.001 27 D CA 1.142 55.087 54.000 -0.092 0.000 0.844 27 D CB -0.218 40.519 40.800 -0.105 0.000 0.944 27 D HN 0.248 nan 8.370 nan 0.000 0.447 28 I N 0.153 120.685 120.570 -0.063 0.000 2.202 28 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 28 I C 2.388 178.397 176.117 -0.181 0.000 1.091 28 I CA 0.620 61.884 61.300 -0.060 0.000 1.368 28 I CB -0.087 37.915 38.000 0.003 0.000 1.058 28 I HN 0.005 nan 8.210 nan 0.000 0.410 29 L N 0.212 121.273 121.223 -0.271 0.000 2.131 29 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 29 L C 2.455 178.874 176.870 -0.751 0.000 1.092 29 L CA 1.412 55.883 54.840 -0.616 0.000 0.759 29 L CB -0.328 41.420 42.059 -0.517 0.000 0.903 29 L HN 0.267 nan 8.230 nan 0.000 0.435 30 I N -0.408 119.975 120.570 -0.310 0.000 2.286 30 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 30 I C 2.754 178.791 176.117 -0.133 0.000 1.104 30 I CA 0.794 62.016 61.300 -0.129 0.000 1.397 30 I CB -0.186 37.771 38.000 -0.072 0.000 1.072 30 I HN 0.222 nan 8.210 nan 0.000 0.417 31 R N 1.550 121.958 120.500 -0.154 0.000 2.091 31 R HA -0.221 4.118 4.340 -0.001 0.000 0.238 31 R C 2.189 178.406 176.300 -0.139 0.000 1.136 31 R CA 1.675 57.686 56.100 -0.148 0.000 0.959 31 R CB -0.735 29.488 30.300 -0.128 0.000 0.856 31 R HN 0.258 nan 8.270 nan 0.000 0.437 32 L N -0.175 120.935 121.223 -0.189 0.000 1.994 32 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 32 L C 1.807 178.679 176.870 0.002 0.000 1.071 32 L CA 1.804 56.577 54.840 -0.112 0.000 0.745 32 L CB -0.650 41.251 42.059 -0.263 0.000 0.892 32 L HN 0.179 nan 8.230 nan 0.000 0.431 33 F N 0.176 120.125 119.950 -0.002 0.000 2.234 33 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 33 F C 2.386 178.149 175.800 -0.062 0.000 1.087 33 F CA 0.982 58.973 58.000 -0.016 0.000 1.340 33 F CB -1.004 37.978 39.000 -0.031 0.000 1.031 33 F HN 0.130 nan 8.300 nan 0.000 0.500 34 K N -0.244 120.203 120.400 0.079 0.000 2.021 34 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 34 K C 2.282 178.811 176.600 -0.119 0.000 1.047 34 K CA 1.386 57.661 56.287 -0.021 0.000 0.943 34 K CB -0.483 31.978 32.500 -0.066 0.000 0.725 34 K HN 0.087 nan 8.250 nan 0.000 0.439 35 S N 0.263 115.838 115.700 -0.208 0.000 2.359 35 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 35 S C 0.615 174.776 174.600 -0.732 0.000 1.035 35 S CA 1.045 58.960 58.200 -0.476 0.000 1.018 35 S CB -0.156 62.719 63.200 -0.541 0.000 0.876 35 S HN 0.333 nan 8.310 nan 0.000 0.448 36 H N -0.222 118.739 119.070 -0.181 0.000 2.541 36 H HA 0.261 4.816 4.556 -0.001 0.000 0.246 36 H C -2.399 172.893 175.328 -0.060 0.000 1.341 36 H CA -1.793 54.114 56.048 -0.236 0.000 1.469 36 H CB 0.971 30.430 29.762 -0.505 0.000 1.472 36 H HN 0.193 nan 8.280 nan 0.000 0.503 37 P HA -0.151 nan 4.420 nan 0.000 0.226 37 P C 1.692 179.034 177.300 0.069 0.000 1.153 37 P CA 0.864 64.001 63.100 0.060 0.000 0.777 37 P CB 0.417 32.124 31.700 0.013 0.000 0.794 38 E N 0.038 120.282 120.200 0.073 0.000 2.204 38 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 38 E C 1.432 178.078 176.600 0.077 0.000 0.989 38 E CA 1.959 58.417 56.400 0.097 0.000 0.824 38 E CB -1.610 28.185 29.700 0.159 0.000 0.756 38 E HN 0.305 nan 8.360 nan 0.000 0.477 39 T N 0.040 114.591 114.554 -0.005 0.000 2.867 39 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 39 T C 2.006 176.897 174.700 0.318 0.000 1.057 39 T CA 0.978 63.096 62.100 0.029 0.000 1.136 39 T CB -0.456 68.444 68.868 0.054 0.000 0.874 39 T HN 0.140 nan 8.240 nan 0.000 0.466 40 L N 1.812 123.144 121.223 0.181 0.000 2.261 40 L HA 0.007 4.346 4.340 -0.001 0.000 0.216 40 L C 2.244 179.148 176.870 0.057 0.000 1.114 40 L CA 1.592 56.355 54.840 -0.129 0.000 0.777 40 L CB -0.735 41.059 42.059 -0.440 0.000 0.910 40 L HN 0.363 nan 8.230 nan 0.000 0.440 41 E N -0.897 119.354 120.200 0.085 0.000 2.347 41 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 41 E C 1.553 178.185 176.600 0.053 0.000 1.008 41 E CA 0.357 56.797 56.400 0.068 0.000 0.852 41 E CB -0.050 29.698 29.700 0.080 0.000 0.783 41 E HN 0.461 nan 8.360 nan 0.000 0.505 42 K N 0.344 120.782 120.400 0.062 0.000 2.366 42 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 42 K C 0.054 176.423 176.600 -0.386 0.000 1.044 42 K CA 0.362 56.571 56.287 -0.130 0.000 0.973 42 K CB 0.110 32.521 32.500 -0.149 0.000 0.767 42 K HN 0.068 nan 8.250 nan 0.000 0.475 43 F N 1.582 121.460 119.950 -0.120 0.000 2.350 43 F HA 0.101 4.627 4.527 -0.001 0.000 0.365 43 F C 1.112 176.718 175.800 -0.324 0.000 1.122 43 F CA -0.579 57.229 58.000 -0.321 0.000 1.139 43 F CB 1.052 39.713 39.000 -0.565 0.000 1.220 43 F HN -0.148 nan 8.300 nan 0.000 0.499 44 D N 1.032 121.343 120.400 -0.148 0.000 2.178 44 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 44 D C 2.221 178.470 176.300 -0.085 0.000 0.974 44 D CA 1.038 54.985 54.000 -0.088 0.000 0.841 44 D CB 0.165 40.920 40.800 -0.075 0.000 0.953 44 D HN 0.222 nan 8.370 nan 0.000 0.478 45 R N -0.002 120.383 120.500 -0.193 0.000 2.148 45 R HA 0.007 4.346 4.340 -0.001 0.000 0.223 45 R C 0.543 176.876 176.300 0.054 0.000 1.088 45 R CA 0.365 56.404 56.100 -0.101 0.000 0.985 45 R CB -0.258 29.983 30.300 -0.098 0.000 0.880 45 R HN 0.327 nan 8.270 nan 0.000 0.451 46 F N -1.211 118.853 119.950 0.189 0.000 2.605 46 F HA 0.390 4.917 4.527 -0.001 0.000 0.391 46 F C 0.548 176.291 175.800 -0.095 0.000 1.429 46 F CA -1.311 56.757 58.000 0.113 0.000 1.138 46 F CB -0.358 38.645 39.000 0.005 0.000 1.198 46 F HN -0.194 nan 8.300 nan 0.000 0.516 47 K N -0.134 120.337 120.400 0.117 0.000 2.426 47 K HA -0.027 4.292 4.320 -0.001 0.000 0.193 47 K C 1.236 177.821 176.600 -0.025 0.000 1.028 47 K CA 0.901 57.195 56.287 0.011 0.000 1.047 47 K CB -0.571 31.947 32.500 0.030 0.000 0.821 47 K HN 0.494 nan 8.250 nan 0.000 0.513 48 H N 1.497 120.579 119.070 0.021 0.000 2.502 48 H HA 0.103 4.659 4.556 -0.001 0.000 0.283 48 H C 0.688 176.020 175.328 0.007 0.000 1.015 48 H CA -0.160 55.895 56.048 0.013 0.000 1.298 48 H CB -0.970 28.804 29.762 0.019 0.000 1.411 48 H HN 0.056 nan 8.280 nan 0.000 0.556 49 L N 1.662 122.454 121.223 -0.719 0.000 2.615 49 L HA -0.100 4.240 4.340 -0.001 0.000 0.284 49 L C 1.208 177.957 176.870 -0.201 0.000 1.237 49 L CA 0.617 55.205 54.840 -0.420 0.000 0.905 49 L CB 0.493 42.346 42.059 -0.343 0.000 1.149 49 L HN 0.221 nan 8.230 nan 0.000 0.499 50 K N 0.624 120.949 120.400 -0.125 0.000 2.399 50 K HA 0.106 4.425 4.320 -0.001 0.000 0.196 50 K C 0.561 177.126 176.600 -0.057 0.000 1.117 50 K CA 0.445 56.689 56.287 -0.071 0.000 0.965 50 K CB 0.743 33.220 32.500 -0.038 0.000 0.983 50 K HN 0.851 nan 8.250 nan 0.000 0.531 51 T N -2.627 111.891 114.554 -0.059 0.000 2.858 51 T HA 0.218 4.567 4.350 -0.001 0.000 0.285 51 T C 0.774 175.447 174.700 -0.045 0.000 1.052 51 T CA -0.859 61.215 62.100 -0.044 0.000 1.009 51 T CB 2.053 70.901 68.868 -0.034 0.000 1.241 51 T HN 0.025 nan 8.240 nan 0.000 0.542 52 E N -0.049 120.129 120.200 -0.036 0.000 2.152 52 E HA -0.003 4.346 4.350 -0.001 0.000 0.192 52 E C 2.174 178.749 176.600 -0.042 0.000 0.983 52 E CA 0.981 57.360 56.400 -0.035 0.000 0.818 52 E CB -0.466 29.214 29.700 -0.034 0.000 0.758 52 E HN 0.723 nan 8.360 nan 0.000 0.467 53 A N 1.102 123.899 122.820 -0.039 0.000 1.930 53 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 53 A C 1.903 179.461 177.584 -0.043 0.000 1.175 53 A CA 1.480 53.495 52.037 -0.038 0.000 0.627 53 A CB -0.416 18.567 19.000 -0.030 0.000 0.815 53 A HN 0.299 nan 8.150 nan 0.000 0.443 54 E N -0.703 119.468 120.200 -0.047 0.000 2.106 54 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 54 E C 2.034 178.587 176.600 -0.078 0.000 0.984 54 E CA 1.275 57.642 56.400 -0.055 0.000 0.806 54 E CB -0.235 29.425 29.700 -0.066 0.000 0.750 54 E HN 0.660 nan 8.360 nan 0.000 0.458 55 M N 0.301 119.849 119.600 -0.086 0.000 2.175 55 M HA -0.151 4.329 4.480 -0.001 0.000 0.264 55 M C 2.077 178.315 176.300 -0.103 0.000 1.063 55 M CA 1.359 56.594 55.300 -0.107 0.000 1.119 55 M CB -0.053 32.511 32.600 -0.059 0.000 1.377 55 M HN -0.096 nan 8.290 nan 0.000 0.415 56 K N 0.121 120.475 120.400 -0.076 0.000 2.211 56 K HA -0.018 4.301 4.320 -0.001 0.000 0.203 56 K C 1.703 178.262 176.600 -0.068 0.000 1.050 56 K CA 1.197 57.441 56.287 -0.072 0.000 0.945 56 K CB -0.035 32.429 32.500 -0.059 0.000 0.732 56 K HN 0.271 nan 8.250 nan 0.000 0.451 57 A N 0.514 123.299 122.820 -0.059 0.000 2.275 57 A HA 0.054 4.373 4.320 -0.001 0.000 0.212 57 A C 0.778 178.336 177.584 -0.044 0.000 1.201 57 A CA -0.093 51.918 52.037 -0.043 0.000 0.843 57 A CB 0.196 19.179 19.000 -0.029 0.000 0.873 57 A HN 0.131 nan 8.150 nan 0.000 0.492 58 S N 0.037 115.694 115.700 -0.072 0.000 2.505 58 S HA 0.122 4.591 4.470 -0.001 0.000 0.276 58 S C 0.938 175.496 174.600 -0.070 0.000 1.274 58 S CA -0.354 57.804 58.200 -0.069 0.000 1.053 58 S CB 0.564 63.682 63.200 -0.136 0.000 0.919 58 S HN 0.448 nan 8.310 nan 0.000 0.490 59 E N 3.065 123.252 120.200 -0.021 0.000 2.216 59 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 59 E C 0.677 177.279 176.600 0.002 0.000 0.988 59 E CA 0.793 57.187 56.400 -0.010 0.000 0.834 59 E CB 0.078 29.786 29.700 0.014 0.000 0.772 59 E HN 0.738 nan 8.360 nan 0.000 0.479 60 D N 0.819 121.241 120.400 0.036 0.000 2.117 60 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 60 D C 2.069 178.370 176.300 0.002 0.000 0.982 60 D CA 0.457 54.531 54.000 0.124 0.000 0.828 60 D CB -0.248 40.739 40.800 0.312 0.000 0.967 60 D HN 0.162 nan 8.370 nan 0.000 0.464 61 L N 0.681 121.682 121.223 -0.370 0.000 2.083 61 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 61 L C 2.191 178.903 176.870 -0.264 0.000 1.083 61 L CA 1.489 55.898 54.840 -0.719 0.000 0.752 61 L CB -0.074 41.487 42.059 -0.830 0.000 0.899 61 L HN -0.071 nan 8.230 nan 0.000 0.433 62 K N 0.048 120.356 120.400 -0.154 0.000 2.057 62 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 62 K C 2.080 178.666 176.600 -0.023 0.000 1.050 62 K CA 1.584 57.823 56.287 -0.081 0.000 0.935 62 K CB 0.007 32.471 32.500 -0.060 0.000 0.715 62 K HN 0.163 nan 8.250 nan 0.000 0.439 63 K N 0.192 120.598 120.400 0.009 0.000 2.097 63 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 63 K C 2.241 178.893 176.600 0.087 0.000 1.050 63 K CA 1.468 57.787 56.287 0.054 0.000 0.938 63 K CB -0.066 32.480 32.500 0.076 0.000 0.718 63 K HN 0.123 nan 8.250 nan 0.000 0.442 64 Q N 0.197 120.066 119.800 0.114 0.000 2.119 64 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 64 Q C 1.931 178.001 176.000 0.118 0.000 0.972 64 Q CA 2.005 57.913 55.803 0.175 0.000 0.847 64 Q CB -0.602 28.310 28.738 0.290 0.000 0.903 64 Q HN 0.323 nan 8.270 nan 0.000 0.433 65 G N -0.457 108.368 108.800 0.041 0.000 2.418 65 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 65 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 65 G C 1.448 176.383 174.900 0.058 0.000 1.158 65 G CA 1.030 46.147 45.100 0.028 0.000 0.771 65 G HN 0.307 nan 8.290 nan 0.000 0.545 66 V N 0.939 120.884 119.914 0.053 0.000 2.343 66 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 66 V C 3.166 179.311 176.094 0.084 0.000 1.051 66 V CA 2.365 64.700 62.300 0.059 0.000 1.036 66 V CB -0.904 30.946 31.823 0.046 0.000 0.654 66 V HN 0.392 nan 8.190 nan 0.000 0.451 67 T N -0.055 114.559 114.554 0.101 0.000 2.684 67 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 67 T C 1.943 176.720 174.700 0.129 0.000 1.036 67 T CA 1.793 63.964 62.100 0.119 0.000 1.148 67 T CB -0.280 68.675 68.868 0.144 0.000 0.863 67 T HN 0.273 nan 8.240 nan 0.000 0.436 68 V N 1.506 121.505 119.914 0.142 0.000 2.261 68 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 68 V C 2.511 178.680 176.094 0.124 0.000 1.047 68 V CA 1.583 63.968 62.300 0.142 0.000 1.015 68 V CB -0.648 31.267 31.823 0.153 0.000 0.642 68 V HN 0.446 nan 8.190 nan 0.000 0.446 69 L N -0.552 120.756 121.223 0.141 0.000 2.093 69 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 69 L C 2.587 179.592 176.870 0.225 0.000 1.085 69 L CA 1.756 56.727 54.840 0.218 0.000 0.755 69 L CB -1.027 41.137 42.059 0.176 0.000 0.904 69 L HN 0.365 nan 8.230 nan 0.000 0.435 70 T N 0.066 114.708 114.554 0.147 0.000 2.788 70 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 70 T C 2.023 176.779 174.700 0.094 0.000 1.044 70 T CA 1.311 63.487 62.100 0.128 0.000 1.139 70 T CB -0.119 68.804 68.868 0.092 0.000 0.867 70 T HN 0.439 nan 8.240 nan 0.000 0.454 71 A N 1.192 124.056 122.820 0.073 0.000 1.897 71 A HA 0.061 4.380 4.320 -0.001 0.000 0.215 71 A C 2.210 179.768 177.584 -0.043 0.000 1.181 71 A CA 1.024 53.081 52.037 0.033 0.000 0.620 71 A CB -0.743 18.287 19.000 0.049 0.000 0.821 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 L N 0.314 121.488 121.223 -0.081 0.000 2.046 72 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 72 L C 2.363 179.028 176.870 -0.342 0.000 1.077 72 L CA 2.307 56.983 54.840 -0.273 0.000 0.747 72 L CB -1.095 40.803 42.059 -0.267 0.000 0.896 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 G N -1.168 107.543 108.800 -0.149 0.000 2.432 73 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 73 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 73 G C 1.545 176.354 174.900 -0.152 0.000 1.135 73 G CA 0.712 45.697 45.100 -0.190 0.000 0.767 73 G HN 0.629 nan 8.290 nan 0.000 0.550 74 A N 0.123 122.903 122.820 -0.066 0.000 2.066 74 A HA 0.249 4.568 4.320 -0.001 0.000 0.218 74 A C 2.298 179.839 177.584 -0.071 0.000 1.157 74 A CA 0.715 52.725 52.037 -0.045 0.000 0.670 74 A CB -0.176 18.822 19.000 -0.003 0.000 0.804 74 A HN 0.387 nan 8.150 nan 0.000 0.453 75 I N -0.704 119.795 120.570 -0.117 0.000 2.400 75 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 75 I C 2.231 178.288 176.117 -0.100 0.000 1.109 75 I CA 0.688 61.938 61.300 -0.084 0.000 1.425 75 I CB -0.128 37.775 38.000 -0.162 0.000 1.094 75 I HN 0.267 nan 8.210 nan 0.000 0.425 76 L N 0.435 121.521 121.223 -0.230 0.000 2.056 76 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 76 L C 2.361 179.087 176.870 -0.241 0.000 1.078 76 L CA 1.435 56.158 54.840 -0.195 0.000 0.749 76 L CB -0.507 41.302 42.059 -0.417 0.000 0.901 76 L HN 0.139 nan 8.230 nan 0.000 0.433 77 K N -0.261 120.010 120.400 -0.214 0.000 2.280 77 K HA -0.143 4.176 4.320 -0.001 0.000 0.202 77 K C 1.907 178.379 176.600 -0.214 0.000 1.047 77 K CA 0.701 56.886 56.287 -0.170 0.000 0.942 77 K CB 0.061 32.508 32.500 -0.089 0.000 0.739 77 K HN 0.045 nan 8.250 nan 0.000 0.457 78 K N 0.941 121.221 120.400 -0.201 0.000 2.362 78 K HA -0.037 4.282 4.320 -0.001 0.000 0.200 78 K C 0.172 176.566 176.600 -0.344 0.000 1.046 78 K CA 0.674 56.857 56.287 -0.173 0.000 0.952 78 K CB -0.016 32.453 32.500 -0.051 0.000 0.753 78 K HN 0.106 nan 8.250 nan 0.000 0.466 79 K N -0.707 119.221 120.400 -0.787 0.000 3.096 79 K HA -0.239 4.080 4.320 -0.001 0.000 0.266 79 K C 0.619 176.607 176.600 -1.020 0.000 1.043 79 K CA 0.289 55.518 56.287 -1.763 0.000 0.758 79 K CB -1.862 29.784 32.500 -1.422 0.000 1.260 79 K HN 0.461 nan 8.250 nan 0.000 0.481 80 G N -0.536 107.935 108.800 -0.549 0.000 2.232 80 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.226 80 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.226 80 G C -0.172 174.242 174.900 -0.809 0.000 0.996 80 G CA 0.237 45.071 45.100 -0.444 0.000 0.626 80 G HN 0.544 nan 8.290 nan 0.000 0.509 81 H N 1.278 120.116 119.070 -0.386 0.000 2.680 81 H HA 0.453 5.008 4.556 -0.000 0.000 0.224 81 H C 1.306 176.509 175.328 -0.208 0.000 1.866 81 H CA 0.356 56.239 56.048 -0.275 0.000 1.302 81 H CB -0.390 29.266 29.762 -0.177 0.000 1.709 81 H HN 0.744 nan 8.280 nan 0.000 0.537 82 H N -0.724 118.364 119.070 0.030 0.000 2.581 82 H HA 0.144 4.699 4.556 -0.002 0.000 0.275 82 H C 0.409 175.760 175.328 0.038 0.000 1.126 82 H CA -0.191 55.874 56.048 0.029 0.000 1.097 82 H CB 0.533 30.308 29.762 0.022 0.000 1.626 82 H HN 0.281 nan 8.280 nan 0.000 0.565 83 E N 2.470 122.789 120.200 0.199 0.000 2.086 83 E HA -0.211 4.138 4.350 -0.001 0.000 0.200 83 E C 2.411 179.087 176.600 0.127 0.000 1.012 83 E CA 1.956 58.461 56.400 0.175 0.000 0.812 83 E CB -0.336 29.419 29.700 0.091 0.000 0.743 83 E HN 0.617 nan 8.360 nan 0.000 0.453 84 A N 0.732 123.610 122.820 0.097 0.000 1.930 84 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 84 A C 1.954 179.584 177.584 0.076 0.000 1.175 84 A CA 1.500 53.581 52.037 0.073 0.000 0.627 84 A CB -0.402 18.630 19.000 0.053 0.000 0.815 84 A HN 0.131 nan 8.150 nan 0.000 0.443 85 E N -0.380 119.875 120.200 0.091 0.000 2.153 85 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 85 E C 1.693 178.335 176.600 0.071 0.000 0.988 85 E CA 0.653 57.098 56.400 0.076 0.000 0.811 85 E CB -0.293 29.452 29.700 0.076 0.000 0.746 85 E HN 0.455 nan 8.360 nan 0.000 0.466 86 L N 0.692 121.961 121.223 0.077 0.000 2.156 86 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 86 L C 1.766 178.667 176.870 0.053 0.000 1.095 86 L CA 1.465 56.331 54.840 0.044 0.000 0.770 86 L CB -0.212 41.854 42.059 0.012 0.000 0.914 86 L HN -0.013 nan 8.230 nan 0.000 0.439 87 K N -0.082 120.356 120.400 0.062 0.000 1.987 87 K HA -0.185 4.135 4.320 -0.001 0.000 0.216 87 K C -0.413 176.225 176.600 0.065 0.000 1.051 87 K CA 2.107 58.430 56.287 0.060 0.000 0.942 87 K CB -1.438 31.094 32.500 0.053 0.000 0.722 87 K HN 0.307 nan 8.250 nan 0.000 0.444 88 P HA -0.162 nan 4.420 nan 0.000 0.220 88 P C 1.391 178.753 177.300 0.103 0.000 1.148 88 P CA 1.071 64.214 63.100 0.071 0.000 0.803 88 P CB 0.092 31.832 31.700 0.068 0.000 0.782 89 L N -0.105 121.182 121.223 0.106 0.000 2.072 89 L HA 0.073 4.412 4.340 -0.001 0.000 0.205 89 L C 2.499 179.470 176.870 0.169 0.000 1.079 89 L CA 1.746 56.662 54.840 0.126 0.000 0.752 89 L CB -1.325 40.769 42.059 0.057 0.000 0.906 89 L HN -0.113 nan 8.230 nan 0.000 0.436 90 A N -1.037 121.864 122.820 0.134 0.000 1.898 90 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 90 A C 2.299 180.008 177.584 0.209 0.000 1.181 90 A CA 1.696 53.873 52.037 0.233 0.000 0.620 90 A CB -0.692 18.412 19.000 0.174 0.000 0.819 90 A HN 0.622 nan 8.150 nan 0.000 0.442 91 Q N 0.378 120.243 119.800 0.108 0.000 2.061 91 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 91 Q C 2.248 178.217 176.000 -0.050 0.000 0.984 91 Q CA 2.494 58.308 55.803 0.017 0.000 0.846 91 Q CB -0.197 28.544 28.738 0.004 0.000 0.902 91 Q HN 0.779 nan 8.270 nan 0.000 0.421 92 S N -1.109 114.594 115.700 0.004 0.000 2.414 92 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 92 S C 1.455 175.852 174.600 -0.338 0.000 1.022 92 S CA 0.968 59.046 58.200 -0.202 0.000 0.958 92 S CB -0.382 62.748 63.200 -0.116 0.000 0.797 92 S HN 0.496 nan 8.310 nan 0.000 0.493 93 H N 1.781 120.825 119.070 -0.043 0.000 2.436 93 H HA 0.435 4.990 4.556 -0.002 0.000 0.294 93 H C 2.384 177.570 175.328 -0.237 0.000 1.048 93 H CA 0.973 57.060 56.048 0.065 0.000 1.353 93 H CB -0.547 29.393 29.762 0.297 0.000 1.414 93 H HN 0.581 nan 8.280 nan 0.000 0.536 94 A N -0.494 122.131 122.820 -0.325 0.000 1.975 94 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 94 A C 2.077 179.118 177.584 -0.904 0.000 1.170 94 A CA 1.711 53.142 52.037 -1.010 0.000 0.656 94 A CB -0.225 18.233 19.000 -0.902 0.000 0.821 94 A HN 0.396 nan 8.150 nan 0.000 0.449 95 T N -1.277 112.963 114.554 -0.523 0.000 3.042 95 T HA 0.069 4.418 4.350 -0.001 0.000 0.245 95 T C 1.893 176.375 174.700 -0.364 0.000 1.029 95 T CA 1.261 63.122 62.100 -0.398 0.000 1.120 95 T CB 0.151 68.864 68.868 -0.259 0.000 0.917 95 T HN 0.534 nan 8.240 nan 0.000 0.467 96 K N 0.339 120.471 120.400 -0.446 0.000 2.141 96 K HA 0.041 4.360 4.320 -0.001 0.000 0.202 96 K C 2.013 178.375 176.600 -0.397 0.000 1.045 96 K CA 0.838 56.853 56.287 -0.453 0.000 0.971 96 K CB 0.053 32.194 32.500 -0.599 0.000 0.795 96 K HN 0.215 nan 8.250 nan 0.000 0.459 97 H N 0.494 119.396 119.070 -0.280 0.000 2.486 97 H HA 0.242 4.797 4.556 -0.002 0.000 0.287 97 H C -0.071 175.099 175.328 -0.263 0.000 1.010 97 H CA 0.622 56.492 56.048 -0.295 0.000 1.324 97 H CB 0.245 29.757 29.762 -0.416 0.000 1.446 97 H HN 0.072 nan 8.280 nan 0.000 0.537 98 K N 0.667 120.916 120.400 -0.252 0.000 3.851 98 K HA -0.098 4.221 4.320 -0.001 0.000 0.284 98 K C -1.278 175.269 176.600 -0.087 0.000 1.048 98 K CA 0.014 56.110 56.287 -0.317 0.000 0.862 98 K CB -1.045 31.335 32.500 -0.201 0.000 1.439 98 K HN 0.124 nan 8.250 nan 0.000 0.446 99 I N 2.314 122.889 120.570 0.010 0.000 2.339 99 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 99 I C -1.787 174.491 176.117 0.268 0.000 0.994 99 I CA -2.689 58.699 61.300 0.147 0.000 1.191 99 I CB 0.794 38.985 38.000 0.318 0.000 1.343 99 I HN 0.071 nan 8.210 nan 0.000 0.458 100 P HA 0.232 nan 4.420 nan 0.000 0.274 100 P C 1.150 178.463 177.300 0.021 0.000 1.237 100 P CA -0.448 62.630 63.100 -0.037 0.000 0.793 100 P CB 1.397 32.893 31.700 -0.339 0.000 0.977 101 I N 0.973 121.554 120.570 0.018 0.000 2.208 101 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 101 I C 2.214 178.249 176.117 -0.137 0.000 1.097 101 I CA 1.769 63.023 61.300 -0.077 0.000 1.363 101 I CB -1.512 36.410 38.000 -0.130 0.000 1.051 101 I HN 0.442 nan 8.210 nan 0.000 0.413 102 K N 0.846 121.122 120.400 -0.205 0.000 2.089 102 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 102 K C 2.106 178.375 176.600 -0.552 0.000 1.048 102 K CA 1.749 57.817 56.287 -0.365 0.000 0.926 102 K CB -0.493 31.814 32.500 -0.322 0.000 0.714 102 K HN 0.196 nan 8.250 nan 0.000 0.448 103 Y N 0.432 120.470 120.300 -0.437 0.000 2.293 103 Y HA -0.023 4.526 4.550 -0.001 0.000 0.291 103 Y C 1.916 177.770 175.900 -0.077 0.000 1.137 103 Y CA 0.677 58.622 58.100 -0.258 0.000 1.202 103 Y CB -0.395 38.102 38.460 0.061 0.000 0.990 103 Y HN 0.009 nan 8.280 nan 0.000 0.537 104 L N -0.599 120.689 121.223 0.108 0.000 2.141 104 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 104 L C 2.180 179.096 176.870 0.076 0.000 1.094 104 L CA 1.234 56.147 54.840 0.121 0.000 0.763 104 L CB -0.476 41.606 42.059 0.038 0.000 0.908 104 L HN 0.178 nan 8.230 nan 0.000 0.437 105 E N -0.063 120.111 120.200 -0.044 0.000 2.077 105 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 105 E C 2.170 178.841 176.600 0.119 0.000 0.989 105 E CA 1.176 57.574 56.400 -0.004 0.000 0.800 105 E CB -0.070 29.571 29.700 -0.098 0.000 0.746 105 E HN 0.307 nan 8.360 nan 0.000 0.452 106 F N 0.664 120.608 119.950 -0.011 0.000 2.126 106 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 106 F C 2.286 178.097 175.800 0.018 0.000 1.096 106 F CA 0.656 58.580 58.000 -0.127 0.000 1.255 106 F CB -0.736 38.007 39.000 -0.428 0.000 0.997 106 F HN 0.051 nan 8.300 nan 0.000 0.479 107 I N -1.075 119.646 120.570 0.251 0.000 2.546 107 I HA -0.222 3.948 4.170 -0.001 0.000 0.255 107 I C 2.240 178.461 176.117 0.173 0.000 1.163 107 I CA 0.719 62.133 61.300 0.191 0.000 1.457 107 I CB -0.199 37.914 38.000 0.189 0.000 1.092 107 I HN -0.023 nan 8.210 nan 0.000 0.434 108 S N 0.435 116.243 115.700 0.180 0.000 2.368 108 S HA -0.274 4.196 4.470 -0.001 0.000 0.225 108 S C 1.850 176.554 174.600 0.173 0.000 1.030 108 S CA 1.779 60.078 58.200 0.166 0.000 0.999 108 S CB -0.276 63.018 63.200 0.156 0.000 0.844 108 S HN 0.551 nan 8.310 nan 0.000 0.459 109 E N 1.002 121.317 120.200 0.191 0.000 2.110 109 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 109 E C 2.081 178.801 176.600 0.200 0.000 0.988 109 E CA 0.963 57.482 56.400 0.199 0.000 0.804 109 E CB -0.219 29.620 29.700 0.232 0.000 0.745 109 E HN 0.482 nan 8.360 nan 0.000 0.458 110 A N 0.750 123.676 122.820 0.176 0.000 1.969 110 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 110 A C 2.091 179.767 177.584 0.153 0.000 1.169 110 A CA 0.964 53.084 52.037 0.138 0.000 0.635 110 A CB -0.443 18.599 19.000 0.069 0.000 0.810 110 A HN 0.306 nan 8.150 nan 0.000 0.445 111 I N -0.407 120.252 120.570 0.149 0.000 2.163 111 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 111 I C 2.281 178.478 176.117 0.133 0.000 1.081 111 I CA 1.285 62.671 61.300 0.144 0.000 1.353 111 I CB -0.257 37.839 38.000 0.161 0.000 1.054 111 I HN 0.284 nan 8.210 nan 0.000 0.407 112 I N -0.012 120.669 120.570 0.184 0.000 2.208 112 I HA -0.376 3.794 4.170 -0.001 0.000 0.245 112 I C 2.625 178.856 176.117 0.189 0.000 1.097 112 I CA 1.714 63.157 61.300 0.240 0.000 1.363 112 I CB -0.553 37.619 38.000 0.286 0.000 1.051 112 I HN 0.323 nan 8.210 nan 0.000 0.413 113 H N 0.384 119.526 119.070 0.120 0.000 2.319 113 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 113 H C 2.165 177.549 175.328 0.093 0.000 1.092 113 H CA 2.136 58.247 56.048 0.105 0.000 1.302 113 H CB 0.003 29.805 29.762 0.066 0.000 1.373 113 H HN 0.047 nan 8.280 nan 0.000 0.497 114 V N 0.720 120.698 119.914 0.107 0.000 2.358 114 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 114 V C 2.593 178.658 176.094 -0.048 0.000 1.047 114 V CA 1.575 63.904 62.300 0.049 0.000 1.035 114 V CB -0.474 31.401 31.823 0.086 0.000 0.658 114 V HN 0.441 nan 8.190 nan 0.000 0.452 115 L N -0.415 120.735 121.223 -0.122 0.000 2.046 115 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 115 L C 2.581 179.263 176.870 -0.313 0.000 1.077 115 L CA 2.248 56.910 54.840 -0.296 0.000 0.747 115 L CB -0.978 40.525 42.059 -0.927 0.000 0.896 115 L HN 0.469 nan 8.230 nan 0.000 0.432 116 H N 0.321 119.209 119.070 -0.303 0.000 2.352 116 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 116 H C 2.369 177.659 175.328 -0.063 0.000 1.097 116 H CA 2.022 58.097 56.048 0.045 0.000 1.311 116 H CB 0.155 30.012 29.762 0.158 0.000 1.377 116 H HN 0.186 nan 8.280 nan 0.000 0.504 117 S N 0.032 115.651 115.700 -0.134 0.000 2.368 117 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 117 S C 2.058 176.511 174.600 -0.245 0.000 1.029 117 S CA 1.271 59.350 58.200 -0.201 0.000 0.988 117 S CB -0.058 63.057 63.200 -0.142 0.000 0.838 117 S HN 0.454 nan 8.310 nan 0.000 0.462 118 R N 0.105 120.423 120.500 -0.304 0.000 2.161 118 R HA 0.118 4.458 4.340 -0.001 0.000 0.213 118 R C 0.312 176.168 176.300 -0.741 0.000 1.055 118 R CA 0.755 56.537 56.100 -0.530 0.000 0.996 118 R CB 0.081 29.972 30.300 -0.681 0.000 0.901 118 R HN 0.412 nan 8.270 nan 0.000 0.456 119 H N -0.287 118.733 119.070 -0.084 0.000 2.551 119 H HA 0.191 4.746 4.556 -0.001 0.000 0.238 119 H C -1.912 173.426 175.328 0.015 0.000 1.345 119 H CA -1.939 54.088 56.048 -0.035 0.000 1.105 119 H CB 0.923 30.658 29.762 -0.044 0.000 1.805 119 H HN 0.077 nan 8.280 nan 0.000 0.553 120 P HA -0.134 nan 4.420 nan 0.000 0.216 120 P C 1.854 179.206 177.300 0.087 0.000 1.153 120 P CA 1.343 64.438 63.100 -0.008 0.000 0.858 120 P CB -0.007 31.628 31.700 -0.109 0.000 0.789 121 G N -0.493 108.361 108.800 0.089 0.000 2.443 121 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.219 121 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.219 121 G C 1.412 176.407 174.900 0.157 0.000 1.131 121 G CA 0.440 45.602 45.100 0.102 0.000 0.775 121 G HN 0.262 nan 8.290 nan 0.000 0.547 122 N N -0.790 118.046 118.700 0.227 0.000 2.203 122 N HA 0.153 4.892 4.740 -0.001 0.000 0.207 122 N C -0.682 175.047 175.510 0.364 0.000 1.130 122 N CA -0.244 52.975 53.050 0.282 0.000 0.861 122 N CB 0.636 39.274 38.487 0.252 0.000 1.005 122 N HN 0.238 nan 8.380 nan 0.000 0.507 123 F N 0.818 120.842 119.950 0.124 0.000 2.688 123 F HA 0.443 4.969 4.527 -0.001 0.000 0.376 123 F C 0.967 176.844 175.800 0.129 0.000 1.428 123 F CA -0.931 57.148 58.000 0.133 0.000 1.156 123 F CB 0.052 39.151 39.000 0.165 0.000 1.141 123 F HN -0.180 nan 8.300 nan 0.000 0.521 124 G N 0.454 109.283 108.800 0.049 0.000 2.631 124 G HA2 0.307 4.266 3.960 -0.001 0.000 0.271 124 G HA3 0.307 4.266 3.960 -0.001 0.000 0.271 124 G C 1.127 175.951 174.900 -0.126 0.000 1.302 124 G CA 0.051 45.148 45.100 -0.004 0.000 1.002 124 G HN 0.502 nan 8.290 nan 0.000 0.519 125 A N -0.705 122.067 122.820 -0.081 0.000 1.908 125 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 125 A C 2.028 179.528 177.584 -0.140 0.000 1.181 125 A CA 2.298 54.269 52.037 -0.111 0.000 0.627 125 A CB -0.474 18.491 19.000 -0.059 0.000 0.818 125 A HN 0.521 nan 8.150 nan 0.000 0.445 126 D N -0.151 120.187 120.400 -0.103 0.000 2.144 126 D HA 0.021 4.660 4.640 -0.001 0.000 0.200 126 D C 2.177 178.400 176.300 -0.129 0.000 0.978 126 D CA 1.410 55.352 54.000 -0.097 0.000 0.833 126 D CB -0.383 40.381 40.800 -0.061 0.000 0.961 126 D HN 0.424 nan 8.370 nan 0.000 0.470 127 A N 0.553 123.283 122.820 -0.150 0.000 1.969 127 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 127 A C 2.105 179.469 177.584 -0.366 0.000 1.169 127 A CA 1.437 53.385 52.037 -0.149 0.000 0.635 127 A CB -0.535 18.445 19.000 -0.034 0.000 0.810 127 A HN 0.228 nan 8.150 nan 0.000 0.445 128 Q N -0.553 118.840 119.800 -0.677 0.000 2.123 128 Q HA -0.061 4.279 4.340 -0.001 0.000 0.199 128 Q C 1.998 177.833 176.000 -0.276 0.000 0.966 128 Q CA 1.378 56.704 55.803 -0.796 0.000 0.845 128 Q CB -0.466 27.822 28.738 -0.751 0.000 0.907 128 Q HN 0.551 nan 8.270 nan 0.000 0.439 129 G N 0.226 108.904 108.800 -0.204 0.000 2.422 129 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 129 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 129 G C 1.414 176.246 174.900 -0.112 0.000 1.146 129 G CA 0.762 45.788 45.100 -0.123 0.000 0.769 129 G HN 0.475 nan 8.290 nan 0.000 0.547 130 A N 0.146 122.891 122.820 -0.124 0.000 1.929 130 A HA 0.106 4.426 4.320 -0.001 0.000 0.216 130 A C 2.269 179.783 177.584 -0.117 0.000 1.176 130 A CA 2.032 53.985 52.037 -0.141 0.000 0.628 130 A CB -0.301 18.624 19.000 -0.126 0.000 0.816 130 A HN 0.379 nan 8.150 nan 0.000 0.444 131 M N 0.646 120.235 119.600 -0.018 0.000 2.132 131 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 131 M C 1.653 177.984 176.300 0.052 0.000 1.065 131 M CA 2.130 57.480 55.300 0.083 0.000 1.122 131 M CB -0.811 31.982 32.600 0.321 0.000 1.365 131 M HN 0.500 nan 8.290 nan 0.000 0.411 132 N N -0.067 118.652 118.700 0.033 0.000 2.166 132 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 132 N C 1.717 177.222 175.510 -0.008 0.000 1.019 132 N CA 1.650 54.718 53.050 0.031 0.000 0.856 132 N CB -0.172 38.323 38.487 0.014 0.000 0.993 132 N HN 0.459 nan 8.380 nan 0.000 0.426 133 K N -0.537 119.826 120.400 -0.062 0.000 2.097 133 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 133 K C 1.794 178.333 176.600 -0.102 0.000 1.050 133 K CA 1.142 57.373 56.287 -0.094 0.000 0.938 133 K CB -0.205 32.200 32.500 -0.158 0.000 0.718 133 K HN 0.285 nan 8.250 nan 0.000 0.442 134 A N 0.609 123.341 122.820 -0.146 0.000 1.968 134 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 134 A C 1.945 179.562 177.584 0.054 0.000 1.169 134 A CA 0.998 52.967 52.037 -0.113 0.000 0.638 134 A CB -0.326 18.585 19.000 -0.148 0.000 0.812 134 A HN 0.258 nan 8.150 nan 0.000 0.446 135 L N -0.996 120.259 121.223 0.055 0.000 2.209 135 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 135 L C 2.425 179.393 176.870 0.162 0.000 1.094 135 L CA 0.867 55.789 54.840 0.135 0.000 0.790 135 L CB -0.430 41.697 42.059 0.113 0.000 0.932 135 L HN 0.427 nan 8.230 nan 0.000 0.447 136 E N 0.184 120.431 120.200 0.078 0.000 2.110 136 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 136 E C 2.068 178.694 176.600 0.043 0.000 0.988 136 E CA 1.068 57.494 56.400 0.043 0.000 0.804 136 E CB -0.091 29.616 29.700 0.011 0.000 0.745 136 E HN 0.251 nan 8.360 nan 0.000 0.458 137 L N 0.736 122.006 121.223 0.077 0.000 2.027 137 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 137 L C 2.139 179.096 176.870 0.147 0.000 1.074 137 L CA 1.550 56.458 54.840 0.113 0.000 0.745 137 L CB -0.689 41.468 42.059 0.162 0.000 0.898 137 L HN 0.070 nan 8.230 nan 0.000 0.433 138 F N 0.664 120.617 119.950 0.004 0.000 2.069 138 F HA -0.240 4.287 4.527 0.000 0.000 0.298 138 F C 2.574 178.295 175.800 -0.132 0.000 1.113 138 F CA 1.961 59.891 58.000 -0.116 0.000 1.214 138 F CB -0.464 38.464 39.000 -0.121 0.000 0.978 138 F HN 0.031 nan 8.300 nan 0.000 0.474 139 R N 0.353 120.678 120.500 -0.291 0.000 2.091 139 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 139 R C 2.438 178.539 176.300 -0.332 0.000 1.136 139 R CA 1.821 57.666 56.100 -0.426 0.000 0.959 139 R CB -0.497 29.697 30.300 -0.176 0.000 0.856 139 R HN 0.360 nan 8.270 nan 0.000 0.437 140 K N 0.669 120.963 120.400 -0.177 0.000 2.097 140 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 140 K C 1.159 177.676 176.600 -0.139 0.000 1.050 140 K CA 1.892 58.101 56.287 -0.130 0.000 0.938 140 K CB 0.079 32.545 32.500 -0.057 0.000 0.718 140 K HN -0.008 nan 8.250 nan 0.000 0.442 141 D N 0.834 121.158 120.400 -0.127 0.000 2.123 141 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 141 D C 1.848 178.027 176.300 -0.201 0.000 0.976 141 D CA 0.709 54.656 54.000 -0.087 0.000 0.831 141 D CB 0.027 40.858 40.800 0.053 0.000 0.974 141 D HN 0.191 nan 8.370 nan 0.000 0.469 142 I N 0.761 121.088 120.570 -0.404 0.000 2.394 142 I HA -0.186 3.984 4.170 -0.001 0.000 0.251 142 I C 2.072 177.868 176.117 -0.535 0.000 1.136 142 I CA 0.631 61.624 61.300 -0.512 0.000 1.425 142 I CB -0.292 37.199 38.000 -0.848 0.000 1.079 142 I HN -0.093 nan 8.210 nan 0.000 0.425 143 A N 0.479 123.025 122.820 -0.457 0.000 1.969 143 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 143 A C 2.472 179.988 177.584 -0.114 0.000 1.169 143 A CA 1.487 53.328 52.037 -0.327 0.000 0.635 143 A CB -0.484 18.382 19.000 -0.222 0.000 0.810 143 A HN 0.436 nan 8.150 nan 0.000 0.445 144 A N -0.496 122.264 122.820 -0.099 0.000 1.968 144 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 144 A C 1.982 179.576 177.584 0.015 0.000 1.169 144 A CA 1.828 53.847 52.037 -0.030 0.000 0.638 144 A CB -0.211 18.772 19.000 -0.029 0.000 0.812 144 A HN 0.336 nan 8.150 nan 0.000 0.446 145 K N -1.026 119.382 120.400 0.013 0.000 2.167 145 K HA 0.055 4.374 4.320 -0.001 0.000 0.203 145 K C 1.607 178.324 176.600 0.195 0.000 1.052 145 K CA 0.760 57.092 56.287 0.076 0.000 0.956 145 K CB -0.558 31.975 32.500 0.055 0.000 0.735 145 K HN 0.495 nan 8.250 nan 0.000 0.451 146 Y N 1.515 121.825 120.300 0.016 0.000 2.128 146 Y HA -0.171 4.378 4.550 -0.003 0.000 0.284 146 Y C 2.157 178.093 175.900 0.060 0.000 1.154 146 Y CA 0.953 59.102 58.100 0.082 0.000 1.149 146 Y CB -0.541 37.984 38.460 0.109 0.000 0.976 146 Y HN 0.066 nan 8.280 nan 0.000 0.505 147 K N 0.455 120.966 120.400 0.186 0.000 2.103 147 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 147 K C 1.808 178.446 176.600 0.063 0.000 1.048 147 K CA 1.820 58.159 56.287 0.085 0.000 0.930 147 K CB -0.081 32.446 32.500 0.045 0.000 0.716 147 K HN 0.385 nan 8.250 nan 0.000 0.444 148 E N 0.239 120.479 120.200 0.066 0.000 2.150 148 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 148 E C 1.797 178.423 176.600 0.044 0.000 0.985 148 E CA 0.755 57.182 56.400 0.046 0.000 0.814 148 E CB 0.093 29.819 29.700 0.042 0.000 0.752 148 E HN 0.286 nan 8.360 nan 0.000 0.466 149 L N -0.841 120.419 121.223 0.062 0.000 2.492 149 L HA 0.102 4.441 4.340 -0.001 0.000 0.223 149 L C 1.393 178.275 176.870 0.020 0.000 1.132 149 L CA 0.556 55.417 54.840 0.035 0.000 0.850 149 L CB 0.188 42.267 42.059 0.033 0.000 0.966 149 L HN 0.341 nan 8.230 nan 0.000 0.454 150 G N -1.241 107.585 108.800 0.043 0.000 2.163 150 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.213 150 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.213 150 G C -0.224 174.722 174.900 0.076 0.000 0.991 150 G CA -0.326 44.795 45.100 0.036 0.000 0.653 150 G HN 0.200 nan 8.290 nan 0.000 0.518 151 Y N 1.315 121.556 120.300 -0.099 0.000 2.487 151 Y HA 0.581 5.132 4.550 0.002 0.000 0.337 151 Y C 0.771 176.619 175.900 -0.087 0.000 1.076 151 Y CA -0.271 57.736 58.100 -0.155 0.000 1.115 151 Y CB 1.240 39.492 38.460 -0.346 0.000 1.235 151 Y HN 0.842 nan 8.280 nan 0.000 0.468 152 Q N 2.248 121.656 119.800 -0.652 0.000 2.590 152 Q HA 0.145 4.485 4.340 -0.001 0.000 0.375 152 Q C -0.613 175.223 176.000 -0.273 0.000 1.715 152 Q CA 1.754 57.178 55.803 -0.631 0.000 0.819 152 Q CB -0.679 27.341 28.738 -1.196 0.000 1.350 152 Q HN 1.190 nan 8.270 nan 0.000 0.569 153 G N 0.000 108.674 108.800 -0.210 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 45.040 45.100 -0.100 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925