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 1mlg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTAL 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 32.589 32.600 -0.018 0.000 1.302 1 V N 1.624 121.527 119.914 -0.018 0.000 2.697 1 V HA 0.438 4.558 4.120 -0.001 0.000 0.300 1 V C -1.131 174.936 176.094 -0.044 0.000 1.115 1 V CA -0.511 61.788 62.300 -0.002 0.000 0.912 1 V CB 2.000 33.825 31.823 0.004 0.000 1.024 1 V HN 0.685 nan 8.190 nan 0.000 0.431 2 L N 3.853 125.024 121.223 -0.087 0.000 2.395 2 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 2 L C 1.060 177.862 176.870 -0.113 0.000 1.133 2 L CA 0.752 55.421 54.840 -0.286 0.000 0.812 2 L CB 1.729 43.222 42.059 -0.944 0.000 1.125 2 L HN 0.908 nan 8.230 nan 0.000 0.452 3 S N 0.712 116.349 115.700 -0.104 0.000 2.641 3 S HA 0.128 4.598 4.470 -0.001 0.000 0.261 3 S C 0.954 175.616 174.600 0.103 0.000 1.257 3 S CA -0.102 58.106 58.200 0.014 0.000 0.983 3 S CB 0.621 63.817 63.200 -0.007 0.000 0.990 3 S HN 0.631 nan 8.310 nan 0.000 0.572 4 E N 0.762 121.056 120.200 0.156 0.000 2.107 4 E HA 0.052 4.401 4.350 -0.001 0.000 0.191 4 E C 2.013 178.711 176.600 0.164 0.000 0.982 4 E CA 1.606 58.142 56.400 0.227 0.000 0.809 4 E CB -1.182 28.606 29.700 0.146 0.000 0.756 4 E HN 0.797 nan 8.360 nan 0.000 0.459 5 G N 0.493 109.339 108.800 0.077 0.000 2.446 5 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.217 5 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.217 5 G C 1.446 176.361 174.900 0.025 0.000 1.168 5 G CA 0.911 46.037 45.100 0.044 0.000 0.771 5 G HN 0.374 nan 8.290 nan 0.000 0.551 6 E N -0.394 119.781 120.200 -0.041 0.000 2.051 6 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 6 E C 2.204 178.746 176.600 -0.097 0.000 0.991 6 E CA 0.906 57.228 56.400 -0.129 0.000 0.799 6 E CB -0.254 29.285 29.700 -0.269 0.000 0.748 6 E HN 0.710 nan 8.360 nan 0.000 0.449 7 W N 1.492 122.806 121.300 0.022 0.000 2.350 7 W HA -0.201 4.458 4.660 -0.000 0.000 0.289 7 W C 2.453 178.999 176.519 0.045 0.000 1.215 7 W CA 0.756 58.118 57.345 0.027 0.000 1.236 7 W CB 0.026 29.499 29.460 0.022 0.000 1.130 7 W HN 0.156 nan 8.180 nan 0.000 0.541 8 Q N 0.036 119.991 119.800 0.259 0.000 2.079 8 Q HA -0.198 4.141 4.340 -0.001 0.000 0.200 8 Q C 2.208 178.321 176.000 0.189 0.000 0.974 8 Q CA 1.450 57.368 55.803 0.191 0.000 0.840 8 Q CB -0.635 28.173 28.738 0.117 0.000 0.898 8 Q HN 0.388 nan 8.270 nan 0.000 0.430 9 L N -0.056 121.249 121.223 0.137 0.000 2.131 9 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 9 L C 2.258 179.252 176.870 0.206 0.000 1.092 9 L CA 0.662 55.587 54.840 0.143 0.000 0.759 9 L CB -0.297 41.797 42.059 0.059 0.000 0.903 9 L HN 0.116 nan 8.230 nan 0.000 0.435 10 V N -0.134 119.899 119.914 0.198 0.000 2.407 10 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 10 V C 2.141 178.403 176.094 0.279 0.000 1.041 10 V CA 1.299 63.739 62.300 0.233 0.000 1.040 10 V CB -0.141 31.810 31.823 0.214 0.000 0.671 10 V HN 0.353 nan 8.190 nan 0.000 0.455 11 L N -0.687 120.704 121.223 0.279 0.000 2.492 11 L HA -0.026 4.313 4.340 -0.001 0.000 0.223 11 L C 2.357 179.363 176.870 0.228 0.000 1.132 11 L CA 0.763 55.752 54.840 0.249 0.000 0.850 11 L CB -0.580 41.595 42.059 0.193 0.000 0.966 11 L HN 0.437 nan 8.230 nan 0.000 0.454 12 H N -0.422 118.733 119.070 0.142 0.000 2.372 12 H HA -0.083 4.472 4.556 -0.001 0.000 0.301 12 H C 2.041 177.407 175.328 0.065 0.000 1.065 12 H CA 1.575 57.678 56.048 0.092 0.000 1.364 12 H CB 0.147 29.957 29.762 0.080 0.000 1.406 12 H HN 0.014 nan 8.280 nan 0.000 0.521 13 V N 0.467 120.386 119.914 0.009 0.000 2.719 13 V HA -0.112 4.008 4.120 -0.001 0.000 0.252 13 V C 2.002 177.978 176.094 -0.198 0.000 1.065 13 V CA 1.275 63.494 62.300 -0.135 0.000 1.086 13 V CB -0.550 31.348 31.823 0.124 0.000 0.700 13 V HN 0.674 nan 8.190 nan 0.000 0.467 14 W N 0.481 121.681 121.300 -0.166 0.000 2.402 14 W HA -0.154 4.506 4.660 -0.000 0.000 0.286 14 W C 2.236 178.620 176.519 -0.225 0.000 1.221 14 W CA 1.499 58.736 57.345 -0.181 0.000 1.257 14 W CB -0.206 29.207 29.460 -0.079 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 A N 0.877 123.629 122.820 -0.114 0.000 1.972 15 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 15 A C 1.972 179.361 177.584 -0.327 0.000 1.169 15 A CA 1.583 53.514 52.037 -0.178 0.000 0.635 15 A CB -0.557 18.373 19.000 -0.116 0.000 0.810 15 A HN 0.076 nan 8.150 nan 0.000 0.446 16 K N -0.187 119.945 120.400 -0.447 0.000 2.025 16 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 16 K C 1.999 178.248 176.600 -0.586 0.000 1.049 16 K CA 1.268 57.264 56.287 -0.484 0.000 0.933 16 K CB -1.244 30.842 32.500 -0.690 0.000 0.714 16 K HN 0.329 nan 8.250 nan 0.000 0.438 17 V N 2.276 121.641 119.914 -0.916 0.000 2.282 17 V HA -0.254 3.866 4.120 -0.001 0.000 0.249 17 V C 2.062 177.597 176.094 -0.931 0.000 1.057 17 V CA 1.894 63.401 62.300 -1.321 0.000 1.032 17 V CB -0.548 30.288 31.823 -1.645 0.000 0.645 17 V HN 0.412 nan 8.190 nan 0.000 0.447 18 E N 0.003 119.755 120.200 -0.745 0.000 2.401 18 E HA -0.154 4.195 4.350 -0.001 0.000 0.199 18 E C 2.140 178.593 176.600 -0.244 0.000 1.023 18 E CA 0.898 57.044 56.400 -0.422 0.000 0.859 18 E CB -0.260 29.272 29.700 -0.280 0.000 0.780 18 E HN 0.654 nan 8.360 nan 0.000 0.523 19 A N 1.350 124.037 122.820 -0.222 0.000 2.067 19 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 19 A C 0.997 178.549 177.584 -0.052 0.000 1.158 19 A CA 1.024 52.999 52.037 -0.103 0.000 0.661 19 A CB 0.287 19.250 19.000 -0.061 0.000 0.801 19 A HN 0.112 nan 8.150 nan 0.000 0.452 20 D N -1.343 119.036 120.400 -0.036 0.000 2.586 20 D HA 0.312 4.951 4.640 -0.001 0.000 0.254 20 D C 0.601 176.956 176.300 0.091 0.000 1.248 20 D CA -0.276 53.755 54.000 0.052 0.000 0.843 20 D CB 0.413 41.279 40.800 0.109 0.000 1.332 20 D HN -0.131 nan 8.370 nan 0.000 0.523 21 V N 1.826 121.720 119.914 -0.034 0.000 2.343 21 V HA -0.139 3.980 4.120 -0.001 0.000 0.247 21 V C 2.550 178.650 176.094 0.011 0.000 1.051 21 V CA 2.170 64.435 62.300 -0.058 0.000 1.036 21 V CB -0.602 31.174 31.823 -0.077 0.000 0.654 21 V HN 0.582 nan 8.190 nan 0.000 0.451 22 A N 0.378 123.202 122.820 0.005 0.000 1.969 22 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 22 A C 2.361 179.937 177.584 -0.013 0.000 1.169 22 A CA 1.752 53.787 52.037 -0.004 0.000 0.635 22 A CB -0.967 18.027 19.000 -0.010 0.000 0.810 22 A HN 0.525 nan 8.150 nan 0.000 0.445 23 G N -1.152 107.642 108.800 -0.010 0.000 2.394 23 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.214 23 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.214 23 G C 1.363 176.184 174.900 -0.132 0.000 1.176 23 G CA 1.139 46.191 45.100 -0.081 0.000 0.786 23 G HN 0.645 nan 8.290 nan 0.000 0.533 24 H N 0.366 119.380 119.070 -0.093 0.000 2.321 24 H HA 0.014 4.570 4.556 -0.001 0.000 0.300 24 H C 2.840 178.119 175.328 -0.082 0.000 1.087 24 H CA 1.385 57.375 56.048 -0.097 0.000 1.319 24 H CB -0.548 29.126 29.762 -0.147 0.000 1.379 24 H HN 0.343 nan 8.280 nan 0.000 0.501 25 G N 0.062 108.891 108.800 0.048 0.000 2.442 25 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 25 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 25 G C 1.504 176.373 174.900 -0.051 0.000 1.141 25 G CA 0.805 45.903 45.100 -0.003 0.000 0.763 25 G HN 0.411 nan 8.290 nan 0.000 0.554 26 Q N -0.117 119.643 119.800 -0.066 0.000 2.046 26 Q HA -0.081 4.259 4.340 -0.001 0.000 0.200 26 Q C 2.304 178.241 176.000 -0.104 0.000 0.975 26 Q CA 1.324 57.072 55.803 -0.093 0.000 0.836 26 Q CB -0.093 28.593 28.738 -0.088 0.000 0.896 26 Q HN 0.302 nan 8.270 nan 0.000 0.428 27 D N 0.605 120.945 120.400 -0.100 0.000 2.116 27 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 27 D C 1.767 178.023 176.300 -0.073 0.000 0.998 27 D CA 1.097 55.043 54.000 -0.091 0.000 0.836 27 D CB -0.175 40.555 40.800 -0.116 0.000 0.951 27 D HN 0.206 nan 8.370 nan 0.000 0.449 28 I N 0.215 120.752 120.570 -0.055 0.000 2.179 28 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 28 I C 2.349 178.374 176.117 -0.154 0.000 1.088 28 I CA 0.738 62.011 61.300 -0.045 0.000 1.357 28 I CB -0.094 37.913 38.000 0.012 0.000 1.051 28 I HN 0.009 nan 8.210 nan 0.000 0.409 29 L N 0.065 121.144 121.223 -0.239 0.000 2.141 29 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 29 L C 2.419 178.868 176.870 -0.700 0.000 1.094 29 L CA 1.188 55.692 54.840 -0.560 0.000 0.763 29 L CB -0.281 41.492 42.059 -0.477 0.000 0.908 29 L HN 0.246 nan 8.230 nan 0.000 0.437 30 I N -0.415 119.974 120.570 -0.302 0.000 2.353 30 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 30 I C 2.727 178.766 176.117 -0.130 0.000 1.119 30 I CA 0.591 61.807 61.300 -0.139 0.000 1.417 30 I CB -0.175 37.779 38.000 -0.077 0.000 1.078 30 I HN 0.238 nan 8.210 nan 0.000 0.421 31 R N 1.715 122.124 120.500 -0.152 0.000 2.115 31 R HA -0.154 4.185 4.340 -0.001 0.000 0.230 31 R C 2.027 178.244 176.300 -0.139 0.000 1.111 31 R CA 1.560 57.571 56.100 -0.148 0.000 0.976 31 R CB -0.952 29.276 30.300 -0.119 0.000 0.870 31 R HN 0.297 nan 8.270 nan 0.000 0.445 32 L N -0.336 120.786 121.223 -0.168 0.000 2.027 32 L HA 0.055 4.395 4.340 -0.001 0.000 0.206 32 L C 1.690 178.567 176.870 0.011 0.000 1.074 32 L CA 1.723 56.514 54.840 -0.083 0.000 0.745 32 L CB -0.637 41.313 42.059 -0.181 0.000 0.898 32 L HN 0.085 nan 8.230 nan 0.000 0.433 33 F N 0.348 120.284 119.950 -0.024 0.000 2.293 33 F HA -0.055 4.471 4.527 -0.001 0.000 0.300 33 F C 2.328 178.076 175.800 -0.087 0.000 1.086 33 F CA 0.921 58.894 58.000 -0.046 0.000 1.375 33 F CB -0.932 38.027 39.000 -0.069 0.000 1.045 33 F HN 0.147 nan 8.300 nan 0.000 0.516 34 K N -0.726 119.707 120.400 0.055 0.000 2.186 34 K HA 0.013 4.332 4.320 -0.001 0.000 0.202 34 K C 2.164 178.679 176.600 -0.142 0.000 1.052 34 K CA 1.072 57.334 56.287 -0.041 0.000 0.965 34 K CB -0.186 32.273 32.500 -0.069 0.000 0.746 34 K HN 0.068 nan 8.250 nan 0.000 0.457 35 S N -0.120 115.445 115.700 -0.224 0.000 2.406 35 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 35 S C 0.404 174.522 174.600 -0.803 0.000 1.030 35 S CA 0.613 58.520 58.200 -0.488 0.000 0.958 35 S CB 0.065 62.948 63.200 -0.528 0.000 0.811 35 S HN 0.303 nan 8.310 nan 0.000 0.489 36 H N 0.053 119.003 119.070 -0.200 0.000 2.716 36 H HA 0.264 4.819 4.556 -0.001 0.000 0.260 36 H C -2.418 172.861 175.328 -0.081 0.000 1.280 36 H CA -1.721 54.172 56.048 -0.258 0.000 1.506 36 H CB 1.161 30.586 29.762 -0.560 0.000 1.514 36 H HN 0.147 nan 8.280 nan 0.000 0.502 37 P HA -0.148 nan 4.420 nan 0.000 0.223 37 P C 1.650 178.979 177.300 0.049 0.000 1.151 37 P CA 0.892 64.012 63.100 0.033 0.000 0.787 37 P CB 0.443 32.138 31.700 -0.008 0.000 0.788 38 E N 0.246 120.482 120.200 0.060 0.000 2.204 38 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 38 E C 1.371 178.013 176.600 0.070 0.000 0.990 38 E CA 1.988 58.441 56.400 0.089 0.000 0.821 38 E CB -1.611 28.180 29.700 0.152 0.000 0.750 38 E HN 0.312 nan 8.360 nan 0.000 0.477 39 T N -0.221 114.332 114.554 -0.001 0.000 2.915 39 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 39 T C 1.947 176.842 174.700 0.324 0.000 1.071 39 T CA 0.883 63.008 62.100 0.043 0.000 1.132 39 T CB -0.340 68.585 68.868 0.095 0.000 0.878 39 T HN 0.120 nan 8.240 nan 0.000 0.479 40 L N 1.676 122.980 121.223 0.135 0.000 2.131 40 L HA 0.044 4.383 4.340 -0.001 0.000 0.210 40 L C 2.313 179.210 176.870 0.046 0.000 1.092 40 L CA 1.579 56.297 54.840 -0.204 0.000 0.759 40 L CB -0.889 40.885 42.059 -0.476 0.000 0.903 40 L HN 0.324 nan 8.230 nan 0.000 0.435 41 E N -0.780 119.472 120.200 0.087 0.000 2.265 41 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 41 E C 1.639 178.300 176.600 0.102 0.000 0.996 41 E CA 0.564 57.016 56.400 0.086 0.000 0.832 41 E CB 0.009 29.767 29.700 0.097 0.000 0.756 41 E HN 0.396 nan 8.360 nan 0.000 0.491 42 K N 0.131 120.623 120.400 0.154 0.000 2.439 42 K HA -0.011 4.308 4.320 -0.001 0.000 0.197 42 K C -0.022 176.453 176.600 -0.208 0.000 1.041 42 K CA 0.456 56.738 56.287 -0.009 0.000 0.970 42 K CB 0.032 32.516 32.500 -0.027 0.000 0.773 42 K HN 0.059 nan 8.250 nan 0.000 0.479 43 F N 1.382 121.266 119.950 -0.110 0.000 2.313 43 F HA 0.125 4.651 4.527 -0.001 0.000 0.369 43 F C 0.989 176.595 175.800 -0.322 0.000 1.109 43 F CA -0.738 57.083 58.000 -0.298 0.000 1.132 43 F CB 1.091 39.862 39.000 -0.383 0.000 1.291 43 F HN -0.162 nan 8.300 nan 0.000 0.496 44 D N 1.079 121.391 120.400 -0.146 0.000 2.310 44 D HA -0.106 4.534 4.640 -0.001 0.000 0.212 44 D C 2.238 178.461 176.300 -0.128 0.000 0.965 44 D CA 0.971 54.909 54.000 -0.103 0.000 0.879 44 D CB 0.041 40.789 40.800 -0.087 0.000 0.921 44 D HN 0.454 nan 8.370 nan 0.000 0.510 45 R N -0.741 119.563 120.500 -0.327 0.000 2.127 45 R HA -0.012 4.327 4.340 -0.001 0.000 0.217 45 R C 0.716 176.941 176.300 -0.125 0.000 1.074 45 R CA 0.877 56.779 56.100 -0.331 0.000 0.991 45 R CB 0.161 30.098 30.300 -0.605 0.000 0.895 45 R HN 0.198 nan 8.270 nan 0.000 0.450 46 F N -1.411 118.601 119.950 0.104 0.000 2.798 46 F HA 0.355 4.881 4.527 -0.001 0.000 0.328 46 F C 1.301 176.939 175.800 -0.269 0.000 1.098 46 F CA -0.800 57.155 58.000 -0.075 0.000 1.172 46 F CB -0.111 38.775 39.000 -0.191 0.000 1.072 46 F HN -0.215 nan 8.300 nan 0.000 0.555 47 K N 1.748 122.170 120.400 0.036 0.000 2.163 47 K HA -0.298 4.022 4.320 -0.001 0.000 0.210 47 K C 2.106 178.668 176.600 -0.064 0.000 1.048 47 K CA 2.473 58.750 56.287 -0.016 0.000 0.928 47 K CB -0.479 32.050 32.500 0.048 0.000 0.716 47 K HN 0.576 nan 8.250 nan 0.000 0.459 48 H N 0.218 119.286 119.070 -0.003 0.000 2.546 48 H HA 0.007 4.563 4.556 -0.001 0.000 0.277 48 H C 0.358 175.682 175.328 -0.006 0.000 1.004 48 H CA 0.182 56.228 56.048 -0.003 0.000 1.231 48 H CB -0.899 28.866 29.762 0.006 0.000 1.382 48 H HN 0.144 nan 8.280 nan 0.000 0.580 49 L N 1.922 122.731 121.223 -0.689 0.000 2.559 49 L HA -0.014 4.326 4.340 -0.001 0.000 0.274 49 L C 1.198 177.955 176.870 -0.189 0.000 1.205 49 L CA 0.272 54.877 54.840 -0.392 0.000 0.907 49 L CB 0.609 42.465 42.059 -0.338 0.000 1.153 49 L HN 0.138 nan 8.230 nan 0.000 0.490 50 K N 0.809 121.145 120.400 -0.106 0.000 2.276 50 K HA 0.088 4.408 4.320 -0.001 0.000 0.198 50 K C 0.627 177.194 176.600 -0.054 0.000 1.052 50 K CA 0.517 56.766 56.287 -0.063 0.000 0.984 50 K CB 0.439 32.922 32.500 -0.029 0.000 0.836 50 K HN 0.805 nan 8.250 nan 0.000 0.490 51 T N -2.322 112.201 114.554 -0.052 0.000 2.907 51 T HA 0.193 4.542 4.350 -0.001 0.000 0.290 51 T C 0.781 175.456 174.700 -0.040 0.000 1.066 51 T CA -0.913 61.164 62.100 -0.039 0.000 1.012 51 T CB 2.234 71.084 68.868 -0.029 0.000 1.184 51 T HN 0.103 nan 8.240 nan 0.000 0.522 52 E N 0.306 120.486 120.200 -0.032 0.000 2.204 52 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 52 E C 2.047 178.626 176.600 -0.035 0.000 0.990 52 E CA 1.207 57.589 56.400 -0.031 0.000 0.821 52 E CB -0.474 29.207 29.700 -0.030 0.000 0.750 52 E HN 0.748 nan 8.360 nan 0.000 0.477 53 A N 1.051 123.851 122.820 -0.032 0.000 1.929 53 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 53 A C 1.915 179.479 177.584 -0.033 0.000 1.176 53 A CA 1.278 53.297 52.037 -0.030 0.000 0.628 53 A CB -0.341 18.645 19.000 -0.023 0.000 0.816 53 A HN 0.307 nan 8.150 nan 0.000 0.444 54 E N -0.580 119.598 120.200 -0.036 0.000 2.110 54 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 54 E C 2.014 178.578 176.600 -0.060 0.000 0.988 54 E CA 1.321 57.697 56.400 -0.040 0.000 0.804 54 E CB -0.259 29.411 29.700 -0.049 0.000 0.745 54 E HN 0.664 nan 8.360 nan 0.000 0.458 55 M N 0.374 119.932 119.600 -0.070 0.000 2.175 55 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 55 M C 2.207 178.458 176.300 -0.082 0.000 1.063 55 M CA 1.322 56.570 55.300 -0.086 0.000 1.119 55 M CB -0.063 32.511 32.600 -0.043 0.000 1.377 55 M HN -0.097 nan 8.290 nan 0.000 0.415 56 K N 0.353 120.717 120.400 -0.060 0.000 2.057 56 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 56 K C 1.754 178.322 176.600 -0.053 0.000 1.049 56 K CA 1.485 57.737 56.287 -0.058 0.000 0.931 56 K CB -0.136 32.335 32.500 -0.047 0.000 0.714 56 K HN 0.285 nan 8.250 nan 0.000 0.440 57 A N 0.426 123.220 122.820 -0.042 0.000 2.238 57 A HA 0.020 4.339 4.320 -0.001 0.000 0.208 57 A C 0.780 178.348 177.584 -0.026 0.000 1.177 57 A CA 0.142 52.162 52.037 -0.028 0.000 0.804 57 A CB -0.020 18.971 19.000 -0.016 0.000 0.823 57 A HN 0.170 nan 8.150 nan 0.000 0.482 58 S N -0.318 115.352 115.700 -0.049 0.000 2.474 58 S HA 0.256 4.726 4.470 -0.001 0.000 0.276 58 S C 0.841 175.414 174.600 -0.045 0.000 1.227 58 S CA -0.270 57.905 58.200 -0.042 0.000 1.050 58 S CB 0.964 64.109 63.200 -0.091 0.000 0.939 58 S HN 0.423 nan 8.310 nan 0.000 0.490 59 E N 3.616 123.817 120.200 0.002 0.000 2.107 59 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 59 E C 1.065 177.683 176.600 0.029 0.000 0.982 59 E CA 1.478 57.885 56.400 0.012 0.000 0.809 59 E CB -0.002 29.718 29.700 0.034 0.000 0.756 59 E HN 0.760 nan 8.360 nan 0.000 0.459 60 D N 0.118 120.563 120.400 0.076 0.000 2.104 60 D HA -0.186 4.453 4.640 -0.001 0.000 0.194 60 D C 2.006 178.329 176.300 0.038 0.000 0.994 60 D CA 0.816 54.921 54.000 0.175 0.000 0.830 60 D CB -0.348 40.682 40.800 0.382 0.000 0.959 60 D HN 0.212 nan 8.370 nan 0.000 0.452 61 L N 0.630 121.646 121.223 -0.346 0.000 2.042 61 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 61 L C 2.225 178.969 176.870 -0.209 0.000 1.076 61 L CA 1.632 56.072 54.840 -0.668 0.000 0.749 61 L CB -0.104 41.534 42.059 -0.703 0.000 0.893 61 L HN -0.063 nan 8.230 nan 0.000 0.432 62 K N 0.009 120.340 120.400 -0.115 0.000 2.097 62 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 62 K C 2.061 178.662 176.600 0.001 0.000 1.049 62 K CA 1.611 57.866 56.287 -0.053 0.000 0.933 62 K CB -0.017 32.459 32.500 -0.040 0.000 0.717 62 K HN 0.149 nan 8.250 nan 0.000 0.442 63 K N -0.527 119.901 120.400 0.046 0.000 2.002 63 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 63 K C 2.202 178.867 176.600 0.109 0.000 1.048 63 K CA 1.837 58.174 56.287 0.083 0.000 0.930 63 K CB -0.446 32.128 32.500 0.124 0.000 0.714 63 K HN 0.313 nan 8.250 nan 0.000 0.438 64 H N -0.049 119.094 119.070 0.121 0.000 2.319 64 H HA -0.115 4.441 4.556 -0.001 0.000 0.297 64 H C 1.948 177.355 175.328 0.132 0.000 1.097 64 H CA 2.233 58.395 56.048 0.190 0.000 1.285 64 H CB -0.739 29.221 29.762 0.330 0.000 1.368 64 H HN 0.266 nan 8.280 nan 0.000 0.495 65 G N -0.165 108.589 108.800 -0.077 0.000 2.469 65 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 65 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 65 G C 1.920 176.767 174.900 -0.089 0.000 1.150 65 G CA 1.495 46.532 45.100 -0.106 0.000 0.763 65 G HN 0.416 nan 8.290 nan 0.000 0.561 66 V N 0.694 120.581 119.914 -0.045 0.000 2.343 66 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 66 V C 3.146 179.230 176.094 -0.017 0.000 1.051 66 V CA 2.339 64.629 62.300 -0.016 0.000 1.036 66 V CB -0.908 30.917 31.823 0.004 0.000 0.654 66 V HN 0.398 nan 8.190 nan 0.000 0.451 67 T N 0.450 114.982 114.554 -0.036 0.000 2.684 67 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 67 T C 2.030 176.706 174.700 -0.039 0.000 1.036 67 T CA 1.807 63.898 62.100 -0.015 0.000 1.148 67 T CB -0.415 68.463 68.868 0.017 0.000 0.863 67 T HN 0.576 nan 8.240 nan 0.000 0.436 68 A N 0.840 123.567 122.820 -0.155 0.000 1.930 68 A HA 0.104 4.424 4.320 -0.001 0.000 0.217 68 A C 2.305 179.893 177.584 0.007 0.000 1.175 68 A CA 0.973 52.964 52.037 -0.076 0.000 0.627 68 A CB -0.661 18.258 19.000 -0.135 0.000 0.815 68 A HN 0.459 nan 8.150 nan 0.000 0.443 69 L N -0.840 120.403 121.223 0.034 0.000 2.109 69 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 69 L C 2.725 179.705 176.870 0.183 0.000 1.086 69 L CA 1.652 56.583 54.840 0.152 0.000 0.760 69 L CB -0.927 41.220 42.059 0.147 0.000 0.910 69 L HN 0.339 nan 8.230 nan 0.000 0.437 70 T N 0.201 114.817 114.554 0.103 0.000 2.720 70 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 70 T C 2.007 176.743 174.700 0.060 0.000 1.037 70 T CA 1.430 63.588 62.100 0.097 0.000 1.144 70 T CB -0.199 68.705 68.868 0.059 0.000 0.864 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 A N 1.183 124.022 122.820 0.030 0.000 1.902 71 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 71 A C 2.233 179.768 177.584 -0.081 0.000 1.181 71 A CA 1.237 53.272 52.037 -0.002 0.000 0.623 71 A CB -0.766 18.244 19.000 0.017 0.000 0.818 71 A HN 0.406 nan 8.150 nan 0.000 0.443 72 L N 0.156 121.304 121.223 -0.126 0.000 2.083 72 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 72 L C 2.340 178.970 176.870 -0.401 0.000 1.083 72 L CA 2.259 56.905 54.840 -0.323 0.000 0.752 72 L CB -1.057 40.813 42.059 -0.315 0.000 0.899 72 L HN 0.288 nan 8.230 nan 0.000 0.433 73 G N -1.181 107.499 108.800 -0.200 0.000 2.422 73 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 73 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 73 G C 1.549 176.332 174.900 -0.196 0.000 1.140 73 G CA 0.641 45.580 45.100 -0.267 0.000 0.775 73 G HN 0.611 nan 8.290 nan 0.000 0.545 74 A N 0.186 122.948 122.820 -0.096 0.000 2.066 74 A HA 0.230 4.550 4.320 -0.001 0.000 0.218 74 A C 2.298 179.827 177.584 -0.091 0.000 1.157 74 A CA 0.738 52.736 52.037 -0.066 0.000 0.670 74 A CB -0.190 18.797 19.000 -0.022 0.000 0.804 74 A HN 0.385 nan 8.150 nan 0.000 0.453 75 I N -0.649 119.837 120.570 -0.140 0.000 2.333 75 I HA -0.149 4.020 4.170 -0.001 0.000 0.246 75 I C 2.213 178.259 176.117 -0.119 0.000 1.106 75 I CA 0.721 61.959 61.300 -0.103 0.000 1.411 75 I CB -0.164 37.725 38.000 -0.184 0.000 1.082 75 I HN 0.259 nan 8.210 nan 0.000 0.420 76 L N 0.462 121.541 121.223 -0.239 0.000 2.083 76 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 76 L C 2.320 179.031 176.870 -0.264 0.000 1.083 76 L CA 1.446 56.164 54.840 -0.203 0.000 0.752 76 L CB -0.538 41.293 42.059 -0.380 0.000 0.899 76 L HN 0.163 nan 8.230 nan 0.000 0.433 77 K N -0.341 119.921 120.400 -0.230 0.000 2.362 77 K HA -0.122 4.198 4.320 -0.001 0.000 0.200 77 K C 1.935 178.392 176.600 -0.238 0.000 1.046 77 K CA 0.598 56.769 56.287 -0.194 0.000 0.952 77 K CB 0.092 32.527 32.500 -0.109 0.000 0.753 77 K HN 0.040 nan 8.250 nan 0.000 0.466 78 K N 0.901 121.169 120.400 -0.220 0.000 2.288 78 K HA -0.032 4.287 4.320 -0.001 0.000 0.201 78 K C 0.181 176.573 176.600 -0.345 0.000 1.048 78 K CA 0.711 56.886 56.287 -0.186 0.000 0.956 78 K CB 0.026 32.493 32.500 -0.055 0.000 0.746 78 K HN 0.081 nan 8.250 nan 0.000 0.461 79 K N -0.840 119.084 120.400 -0.794 0.000 3.125 79 K HA -0.221 4.099 4.320 -0.001 0.000 0.268 79 K C 0.582 176.644 176.600 -0.897 0.000 1.078 79 K CA 0.253 55.523 56.287 -1.695 0.000 0.775 79 K CB -1.821 29.887 32.500 -1.320 0.000 1.253 79 K HN 0.454 nan 8.250 nan 0.000 0.486 80 G N -0.241 108.302 108.800 -0.428 0.000 2.232 80 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.226 80 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.226 80 G C -0.176 174.322 174.900 -0.670 0.000 0.996 80 G CA 0.165 45.084 45.100 -0.303 0.000 0.626 80 G HN 0.512 nan 8.290 nan 0.000 0.509 81 H N 1.444 120.291 119.070 -0.373 0.000 2.652 81 H HA 0.282 4.838 4.556 -0.000 0.000 0.233 81 H C 1.145 176.337 175.328 -0.227 0.000 1.762 81 H CA 0.596 56.471 56.048 -0.289 0.000 1.285 81 H CB -0.519 29.134 29.762 -0.181 0.000 1.668 81 H HN 0.823 nan 8.280 nan 0.000 0.550 82 H N -0.390 118.716 119.070 0.060 0.000 2.923 82 H HA 0.093 4.649 4.556 -0.001 0.000 0.268 82 H C 0.490 175.844 175.328 0.043 0.000 1.148 82 H CA -0.214 55.857 56.048 0.039 0.000 1.146 82 H CB 0.595 30.375 29.762 0.030 0.000 1.607 82 H HN 0.200 nan 8.280 nan 0.000 0.566 83 E N 2.811 123.135 120.200 0.208 0.000 2.132 83 E HA -0.308 4.042 4.350 -0.001 0.000 0.218 83 E C 2.440 179.118 176.600 0.131 0.000 1.058 83 E CA 2.225 58.730 56.400 0.175 0.000 0.882 83 E CB -0.637 29.113 29.700 0.084 0.000 0.774 83 E HN 0.572 nan 8.360 nan 0.000 0.467 84 A N 0.832 123.709 122.820 0.095 0.000 1.873 84 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 84 A C 2.158 179.787 177.584 0.075 0.000 1.193 84 A CA 2.115 54.194 52.037 0.070 0.000 0.629 84 A CB -0.787 18.242 19.000 0.050 0.000 0.826 84 A HN 0.245 nan 8.150 nan 0.000 0.447 85 E N -0.537 119.715 120.200 0.087 0.000 2.097 85 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 85 E C 1.804 178.447 176.600 0.071 0.000 1.000 85 E CA 1.166 57.610 56.400 0.074 0.000 0.804 85 E CB -0.362 29.383 29.700 0.075 0.000 0.740 85 E HN 0.466 nan 8.360 nan 0.000 0.454 86 L N 0.770 122.041 121.223 0.081 0.000 2.141 86 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 86 L C 1.834 178.731 176.870 0.044 0.000 1.094 86 L CA 1.537 56.403 54.840 0.044 0.000 0.763 86 L CB -0.195 41.881 42.059 0.027 0.000 0.908 86 L HN 0.018 nan 8.230 nan 0.000 0.437 87 K N -0.053 120.382 120.400 0.059 0.000 1.971 87 K HA -0.181 4.139 4.320 -0.001 0.000 0.221 87 K C -0.304 176.335 176.600 0.064 0.000 1.050 87 K CA 2.095 58.416 56.287 0.057 0.000 0.967 87 K CB -1.496 31.036 32.500 0.053 0.000 0.733 87 K HN 0.273 nan 8.250 nan 0.000 0.445 88 P HA -0.183 nan 4.420 nan 0.000 0.218 88 P C 1.464 178.830 177.300 0.111 0.000 1.146 88 P CA 1.181 64.327 63.100 0.076 0.000 0.813 88 P CB 0.032 31.776 31.700 0.073 0.000 0.778 89 L N -0.169 121.116 121.223 0.103 0.000 2.072 89 L HA 0.031 4.371 4.340 -0.001 0.000 0.205 89 L C 2.517 179.475 176.870 0.147 0.000 1.079 89 L CA 1.918 56.826 54.840 0.113 0.000 0.752 89 L CB -1.369 40.711 42.059 0.036 0.000 0.906 89 L HN -0.087 nan 8.230 nan 0.000 0.436 90 A N -1.149 121.736 122.820 0.108 0.000 1.930 90 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 90 A C 2.292 180.016 177.584 0.234 0.000 1.175 90 A CA 1.674 53.825 52.037 0.190 0.000 0.627 90 A CB -0.629 18.443 19.000 0.120 0.000 0.815 90 A HN 0.635 nan 8.150 nan 0.000 0.443 91 Q N 0.406 120.285 119.800 0.132 0.000 2.020 91 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 91 Q C 2.333 178.332 176.000 -0.003 0.000 0.982 91 Q CA 2.485 58.322 55.803 0.056 0.000 0.838 91 Q CB -0.216 28.539 28.738 0.029 0.000 0.899 91 Q HN 0.772 nan 8.270 nan 0.000 0.423 92 S N -0.676 115.048 115.700 0.039 0.000 2.382 92 S HA -0.189 4.281 4.470 -0.001 0.000 0.228 92 S C 1.548 175.966 174.600 -0.304 0.000 1.027 92 S CA 1.385 59.493 58.200 -0.153 0.000 0.991 92 S CB -0.560 62.616 63.200 -0.041 0.000 0.823 92 S HN 0.510 nan 8.310 nan 0.000 0.469 93 H N 1.674 120.731 119.070 -0.021 0.000 2.462 93 H HA 0.434 4.989 4.556 -0.001 0.000 0.292 93 H C 2.360 177.561 175.328 -0.212 0.000 1.049 93 H CA 0.938 57.033 56.048 0.079 0.000 1.334 93 H CB -0.512 29.443 29.762 0.321 0.000 1.404 93 H HN 0.590 nan 8.280 nan 0.000 0.544 94 A N -0.609 122.072 122.820 -0.232 0.000 1.975 94 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 94 A C 2.239 179.360 177.584 -0.772 0.000 1.170 94 A CA 1.666 53.198 52.037 -0.841 0.000 0.656 94 A CB -0.229 18.433 19.000 -0.563 0.000 0.821 94 A HN 0.455 nan 8.150 nan 0.000 0.449 95 T N -2.806 111.480 114.554 -0.447 0.000 2.975 95 T HA 0.163 4.513 4.350 -0.001 0.000 0.257 95 T C 1.508 176.006 174.700 -0.336 0.000 1.003 95 T CA 1.020 62.897 62.100 -0.371 0.000 0.932 95 T CB 0.054 68.783 68.868 -0.231 0.000 1.087 95 T HN 0.402 nan 8.240 nan 0.000 0.512 96 K N -0.405 119.742 120.400 -0.423 0.000 2.273 96 K HA 0.165 4.484 4.320 -0.001 0.000 0.206 96 K C 2.005 178.349 176.600 -0.426 0.000 1.072 96 K CA 0.486 56.512 56.287 -0.435 0.000 0.953 96 K CB 0.027 32.198 32.500 -0.548 0.000 1.043 96 K HN 0.257 nan 8.250 nan 0.000 0.477 97 H N 0.615 119.514 119.070 -0.285 0.000 2.465 97 H HA 0.208 4.763 4.556 -0.001 0.000 0.289 97 H C -0.091 175.071 175.328 -0.276 0.000 1.022 97 H CA 0.672 56.537 56.048 -0.305 0.000 1.340 97 H CB 0.180 29.685 29.762 -0.429 0.000 1.437 97 H HN 0.033 nan 8.280 nan 0.000 0.539 98 K N 0.595 120.822 120.400 -0.288 0.000 4.326 98 K HA -0.099 4.221 4.320 -0.001 0.000 0.299 98 K C -1.331 175.202 176.600 -0.112 0.000 1.005 98 K CA 0.124 56.198 56.287 -0.355 0.000 0.935 98 K CB -1.408 30.953 32.500 -0.231 0.000 1.551 98 K HN 0.186 nan 8.250 nan 0.000 0.438 99 I N 2.600 123.164 120.570 -0.011 0.000 2.330 99 I HA 0.257 4.426 4.170 -0.001 0.000 0.286 99 I C -1.698 174.548 176.117 0.216 0.000 1.025 99 I CA -2.778 58.602 61.300 0.133 0.000 1.197 99 I CB 0.603 38.797 38.000 0.324 0.000 1.358 99 I HN 0.105 nan 8.210 nan 0.000 0.467 100 P HA 0.085 nan 4.420 nan 0.000 0.270 100 P C 1.157 178.481 177.300 0.040 0.000 1.227 100 P CA -0.256 62.806 63.100 -0.064 0.000 0.788 100 P CB 1.426 32.903 31.700 -0.372 0.000 0.926 101 I N 0.543 121.136 120.570 0.039 0.000 2.493 101 I HA -0.172 3.998 4.170 -0.001 0.000 0.254 101 I C 2.146 178.205 176.117 -0.097 0.000 1.160 101 I CA 1.599 62.892 61.300 -0.011 0.000 1.445 101 I CB -1.344 36.626 38.000 -0.051 0.000 1.086 101 I HN 0.435 nan 8.210 nan 0.000 0.433 102 K N 0.789 121.083 120.400 -0.177 0.000 2.148 102 K HA -0.191 4.129 4.320 -0.001 0.000 0.204 102 K C 2.063 178.347 176.600 -0.526 0.000 1.050 102 K CA 1.493 57.572 56.287 -0.347 0.000 0.942 102 K CB -0.292 32.014 32.500 -0.323 0.000 0.724 102 K HN 0.095 nan 8.250 nan 0.000 0.446 103 Y N 0.775 120.828 120.300 -0.412 0.000 2.263 103 Y HA -0.025 4.524 4.550 -0.001 0.000 0.292 103 Y C 1.849 177.720 175.900 -0.048 0.000 1.130 103 Y CA 0.695 58.655 58.100 -0.234 0.000 1.179 103 Y CB -0.490 38.019 38.460 0.082 0.000 0.998 103 Y HN -0.014 nan 8.280 nan 0.000 0.532 104 L N -0.482 120.834 121.223 0.154 0.000 2.083 104 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 104 L C 2.216 179.153 176.870 0.112 0.000 1.083 104 L CA 1.375 56.313 54.840 0.164 0.000 0.752 104 L CB -0.571 41.544 42.059 0.093 0.000 0.899 104 L HN 0.179 nan 8.230 nan 0.000 0.433 105 E N -0.094 120.103 120.200 -0.004 0.000 2.058 105 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 105 E C 2.181 178.863 176.600 0.138 0.000 0.997 105 E CA 1.308 57.720 56.400 0.020 0.000 0.801 105 E CB -0.100 29.555 29.700 -0.076 0.000 0.746 105 E HN 0.283 nan 8.360 nan 0.000 0.450 106 F N 0.722 120.669 119.950 -0.005 0.000 2.091 106 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 106 F C 2.354 178.170 175.800 0.026 0.000 1.103 106 F CA 0.794 58.719 58.000 -0.124 0.000 1.228 106 F CB -0.917 37.870 39.000 -0.356 0.000 0.984 106 F HN 0.062 nan 8.300 nan 0.000 0.477 107 I N -0.904 119.832 120.570 0.277 0.000 2.493 107 I HA -0.262 3.907 4.170 -0.001 0.000 0.254 107 I C 2.243 178.470 176.117 0.184 0.000 1.160 107 I CA 0.911 62.337 61.300 0.210 0.000 1.445 107 I CB -0.215 37.914 38.000 0.215 0.000 1.086 107 I HN 0.003 nan 8.210 nan 0.000 0.433 108 S N 0.317 116.130 115.700 0.188 0.000 2.382 108 S HA -0.263 4.206 4.470 -0.001 0.000 0.228 108 S C 1.838 176.542 174.600 0.173 0.000 1.027 108 S CA 1.647 59.948 58.200 0.168 0.000 0.991 108 S CB -0.261 63.034 63.200 0.159 0.000 0.823 108 S HN 0.553 nan 8.310 nan 0.000 0.469 109 E N 0.888 121.200 120.200 0.187 0.000 2.150 109 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 109 E C 2.004 178.718 176.600 0.191 0.000 0.985 109 E CA 0.867 57.382 56.400 0.190 0.000 0.814 109 E CB -0.158 29.671 29.700 0.213 0.000 0.752 109 E HN 0.494 nan 8.360 nan 0.000 0.466 110 A N 0.600 123.522 122.820 0.171 0.000 1.970 110 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 110 A C 2.039 179.717 177.584 0.157 0.000 1.170 110 A CA 0.619 52.740 52.037 0.139 0.000 0.645 110 A CB -0.320 18.728 19.000 0.080 0.000 0.816 110 A HN 0.269 nan 8.150 nan 0.000 0.447 111 I N -0.400 120.259 120.570 0.150 0.000 2.252 111 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 111 I C 2.175 178.365 176.117 0.122 0.000 1.102 111 I CA 1.172 62.557 61.300 0.141 0.000 1.385 111 I CB -0.169 37.924 38.000 0.156 0.000 1.064 111 I HN 0.269 nan 8.210 nan 0.000 0.414 112 I N -0.216 120.457 120.570 0.170 0.000 2.394 112 I HA -0.308 3.861 4.170 -0.001 0.000 0.251 112 I C 2.538 178.761 176.117 0.177 0.000 1.136 112 I CA 1.271 62.699 61.300 0.213 0.000 1.425 112 I CB -0.379 37.787 38.000 0.277 0.000 1.079 112 I HN 0.300 nan 8.210 nan 0.000 0.425 113 H N 0.232 119.360 119.070 0.095 0.000 2.326 113 H HA -0.113 4.442 4.556 -0.001 0.000 0.301 113 H C 2.166 177.540 175.328 0.076 0.000 1.081 113 H CA 1.850 57.948 56.048 0.083 0.000 1.334 113 H CB 0.063 29.855 29.762 0.051 0.000 1.385 113 H HN 0.019 nan 8.280 nan 0.000 0.504 114 V N 0.839 120.805 119.914 0.087 0.000 2.358 114 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 114 V C 2.598 178.641 176.094 -0.086 0.000 1.047 114 V CA 1.678 63.982 62.300 0.008 0.000 1.035 114 V CB -0.547 31.318 31.823 0.070 0.000 0.658 114 V HN 0.446 nan 8.190 nan 0.000 0.452 115 L N -0.331 120.806 121.223 -0.144 0.000 2.131 115 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 115 L C 2.558 179.208 176.870 -0.367 0.000 1.092 115 L CA 2.159 56.801 54.840 -0.330 0.000 0.759 115 L CB -0.871 40.627 42.059 -0.935 0.000 0.903 115 L HN 0.502 nan 8.230 nan 0.000 0.435 116 H N -0.198 118.672 119.070 -0.334 0.000 2.357 116 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 116 H C 2.395 177.672 175.328 -0.086 0.000 1.082 116 H CA 1.809 57.865 56.048 0.014 0.000 1.342 116 H CB 0.185 30.025 29.762 0.131 0.000 1.389 116 H HN 0.111 nan 8.280 nan 0.000 0.511 117 S N 0.289 115.899 115.700 -0.149 0.000 2.355 117 S HA -0.070 4.399 4.470 -0.001 0.000 0.222 117 S C 2.094 176.545 174.600 -0.249 0.000 1.031 117 S CA 1.105 59.175 58.200 -0.216 0.000 0.993 117 S CB -0.050 63.029 63.200 -0.203 0.000 0.859 117 S HN 0.437 nan 8.310 nan 0.000 0.453 118 R N 0.248 120.568 120.500 -0.301 0.000 2.119 118 R HA 0.060 4.399 4.340 -0.001 0.000 0.222 118 R C 0.203 176.111 176.300 -0.653 0.000 1.088 118 R CA 0.878 56.679 56.100 -0.498 0.000 0.984 118 R CB -0.077 29.819 30.300 -0.673 0.000 0.884 118 R HN 0.457 nan 8.270 nan 0.000 0.447 119 H N -0.058 118.961 119.070 -0.085 0.000 2.471 119 H HA 0.194 4.749 4.556 -0.001 0.000 0.234 119 H C -1.842 173.501 175.328 0.025 0.000 1.388 119 H CA -1.938 54.091 56.048 -0.032 0.000 1.198 119 H CB 1.001 30.741 29.762 -0.037 0.000 1.714 119 H HN 0.093 nan 8.280 nan 0.000 0.536 120 P HA -0.087 nan 4.420 nan 0.000 0.222 120 P C 1.673 179.021 177.300 0.079 0.000 1.147 120 P CA 0.985 64.082 63.100 -0.006 0.000 0.790 120 P CB 0.120 31.744 31.700 -0.127 0.000 0.780 121 G N -0.394 108.462 108.800 0.093 0.000 2.551 121 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.216 121 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.216 121 G C 1.336 176.329 174.900 0.155 0.000 1.137 121 G CA 0.178 45.338 45.100 0.100 0.000 0.798 121 G HN 0.235 nan 8.290 nan 0.000 0.536 122 N N -0.532 118.302 118.700 0.223 0.000 2.234 122 N HA 0.178 4.918 4.740 -0.001 0.000 0.227 122 N C -0.907 174.823 175.510 0.366 0.000 1.151 122 N CA -0.270 52.948 53.050 0.280 0.000 0.865 122 N CB 0.710 39.343 38.487 0.243 0.000 1.066 122 N HN 0.213 nan 8.380 nan 0.000 0.515 123 F N 0.733 120.752 119.950 0.115 0.000 2.576 123 F HA 0.435 4.962 4.527 -0.001 0.000 0.365 123 F C 0.854 176.723 175.800 0.115 0.000 1.506 123 F CA -0.901 57.172 58.000 0.122 0.000 1.113 123 F CB 0.110 39.198 39.000 0.147 0.000 1.293 123 F HN -0.164 nan 8.300 nan 0.000 0.540 124 G N 0.415 109.215 108.800 0.000 0.000 2.570 124 G HA2 0.365 4.325 3.960 -0.001 0.000 0.276 124 G HA3 0.365 4.325 3.960 -0.001 0.000 0.276 124 G C 1.088 175.898 174.900 -0.150 0.000 1.346 124 G CA 0.004 45.085 45.100 -0.032 0.000 1.034 124 G HN 0.493 nan 8.290 nan 0.000 0.512 125 A N -0.537 122.232 122.820 -0.086 0.000 1.883 125 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 125 A C 2.036 179.535 177.584 -0.142 0.000 1.186 125 A CA 2.353 54.325 52.037 -0.109 0.000 0.624 125 A CB -0.585 18.382 19.000 -0.056 0.000 0.822 125 A HN 0.528 nan 8.150 nan 0.000 0.444 126 D N -0.086 120.250 120.400 -0.106 0.000 2.117 126 D HA -0.041 4.598 4.640 -0.001 0.000 0.197 126 D C 2.191 178.410 176.300 -0.136 0.000 0.987 126 D CA 1.566 55.506 54.000 -0.100 0.000 0.829 126 D CB -0.440 40.321 40.800 -0.064 0.000 0.961 126 D HN 0.437 nan 8.370 nan 0.000 0.460 127 A N 0.546 123.266 122.820 -0.168 0.000 1.969 127 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 127 A C 2.108 179.460 177.584 -0.387 0.000 1.169 127 A CA 1.526 53.456 52.037 -0.178 0.000 0.635 127 A CB -0.570 18.376 19.000 -0.090 0.000 0.810 127 A HN 0.252 nan 8.150 nan 0.000 0.445 128 Q N -0.529 118.863 119.800 -0.680 0.000 2.172 128 Q HA -0.056 4.284 4.340 -0.001 0.000 0.200 128 Q C 1.958 177.812 176.000 -0.244 0.000 0.964 128 Q CA 1.365 56.728 55.803 -0.732 0.000 0.855 128 Q CB -0.448 27.880 28.738 -0.683 0.000 0.918 128 Q HN 0.547 nan 8.270 nan 0.000 0.444 129 G N 0.286 108.973 108.800 -0.188 0.000 2.402 129 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 129 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 129 G C 1.435 176.273 174.900 -0.104 0.000 1.162 129 G CA 0.731 45.764 45.100 -0.111 0.000 0.777 129 G HN 0.473 nan 8.290 nan 0.000 0.539 130 A N 0.474 123.223 122.820 -0.119 0.000 1.877 130 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 130 A C 2.320 179.841 177.584 -0.106 0.000 1.186 130 A CA 2.295 54.252 52.037 -0.134 0.000 0.620 130 A CB -0.416 18.514 19.000 -0.118 0.000 0.822 130 A HN 0.383 nan 8.150 nan 0.000 0.443 131 M N 0.718 120.313 119.600 -0.007 0.000 2.108 131 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 131 M C 1.693 178.027 176.300 0.056 0.000 1.066 131 M CA 2.335 57.689 55.300 0.091 0.000 1.107 131 M CB -0.911 31.885 32.600 0.327 0.000 1.356 131 M HN 0.538 nan 8.290 nan 0.000 0.406 132 N N -0.080 118.647 118.700 0.045 0.000 2.069 132 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 132 N C 1.699 177.207 175.510 -0.002 0.000 1.031 132 N CA 1.890 54.965 53.050 0.041 0.000 0.852 132 N CB -0.202 38.300 38.487 0.026 0.000 1.018 132 N HN 0.455 nan 8.380 nan 0.000 0.423 133 K N -0.453 119.912 120.400 -0.058 0.000 2.044 133 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 133 K C 1.905 178.442 176.600 -0.105 0.000 1.049 133 K CA 1.408 57.638 56.287 -0.096 0.000 0.927 133 K CB -0.310 32.089 32.500 -0.168 0.000 0.713 133 K HN 0.332 nan 8.250 nan 0.000 0.443 134 A N 0.786 123.515 122.820 -0.152 0.000 1.933 134 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 134 A C 2.006 179.624 177.584 0.056 0.000 1.175 134 A CA 1.210 53.181 52.037 -0.111 0.000 0.628 134 A CB -0.437 18.488 19.000 -0.125 0.000 0.814 134 A HN 0.228 nan 8.150 nan 0.000 0.444 135 L N -1.002 120.256 121.223 0.058 0.000 2.131 135 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 135 L C 2.500 179.462 176.870 0.155 0.000 1.087 135 L CA 1.038 55.960 54.840 0.136 0.000 0.767 135 L CB -0.578 41.552 42.059 0.118 0.000 0.917 135 L HN 0.432 nan 8.230 nan 0.000 0.441 136 E N 0.310 120.556 120.200 0.076 0.000 2.077 136 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 136 E C 2.130 178.757 176.600 0.044 0.000 0.989 136 E CA 1.187 57.613 56.400 0.044 0.000 0.800 136 E CB -0.161 29.547 29.700 0.014 0.000 0.746 136 E HN 0.244 nan 8.360 nan 0.000 0.452 137 L N 0.835 122.100 121.223 0.070 0.000 1.989 137 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 137 L C 2.222 179.173 176.870 0.134 0.000 1.071 137 L CA 1.660 56.564 54.840 0.106 0.000 0.749 137 L CB -0.713 41.442 42.059 0.161 0.000 0.890 137 L HN 0.091 nan 8.230 nan 0.000 0.431 138 F N 0.382 120.330 119.950 -0.004 0.000 2.091 138 F HA -0.255 4.272 4.527 0.000 0.000 0.299 138 F C 2.577 178.298 175.800 -0.131 0.000 1.103 138 F CA 1.943 59.873 58.000 -0.116 0.000 1.228 138 F CB -0.397 38.531 39.000 -0.119 0.000 0.984 138 F HN 0.036 nan 8.300 nan 0.000 0.477 139 R N 0.356 120.728 120.500 -0.213 0.000 2.073 139 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 139 R C 2.448 178.567 176.300 -0.302 0.000 1.134 139 R CA 1.766 57.647 56.100 -0.365 0.000 0.952 139 R CB -0.510 29.706 30.300 -0.139 0.000 0.850 139 R HN 0.317 nan 8.270 nan 0.000 0.433 140 K N 0.721 121.029 120.400 -0.154 0.000 2.063 140 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 140 K C 1.157 177.679 176.600 -0.130 0.000 1.048 140 K CA 2.160 58.379 56.287 -0.113 0.000 0.928 140 K CB -0.006 32.467 32.500 -0.047 0.000 0.713 140 K HN 0.026 nan 8.250 nan 0.000 0.442 141 D N 0.563 120.889 120.400 -0.124 0.000 2.149 141 D HA -0.069 4.570 4.640 -0.001 0.000 0.201 141 D C 1.869 178.039 176.300 -0.216 0.000 0.972 141 D CA 0.670 54.615 54.000 -0.092 0.000 0.835 141 D CB 0.061 40.889 40.800 0.048 0.000 0.966 141 D HN 0.209 nan 8.370 nan 0.000 0.476 142 I N 0.831 121.144 120.570 -0.429 0.000 2.315 142 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 142 I C 2.217 177.992 176.117 -0.571 0.000 1.117 142 I CA 0.596 61.553 61.300 -0.572 0.000 1.404 142 I CB -0.565 36.885 38.000 -0.916 0.000 1.071 142 I HN -0.091 nan 8.210 nan 0.000 0.419 143 A N 0.777 123.332 122.820 -0.443 0.000 1.933 143 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 143 A C 2.521 180.046 177.584 -0.098 0.000 1.175 143 A CA 1.715 53.589 52.037 -0.272 0.000 0.628 143 A CB -0.547 18.350 19.000 -0.173 0.000 0.814 143 A HN 0.420 nan 8.150 nan 0.000 0.444 144 A N -0.737 122.028 122.820 -0.092 0.000 1.968 144 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 144 A C 2.087 179.677 177.584 0.010 0.000 1.169 144 A CA 1.522 53.543 52.037 -0.026 0.000 0.638 144 A CB -0.264 18.722 19.000 -0.025 0.000 0.812 144 A HN 0.297 nan 8.150 nan 0.000 0.446 145 K N -0.927 119.468 120.400 -0.010 0.000 2.097 145 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 145 K C 1.771 178.474 176.600 0.173 0.000 1.050 145 K CA 0.995 57.312 56.287 0.050 0.000 0.938 145 K CB -0.496 32.012 32.500 0.014 0.000 0.718 145 K HN 0.575 nan 8.250 nan 0.000 0.442 146 Y N 1.622 121.931 120.300 0.015 0.000 2.128 146 Y HA -0.171 4.377 4.550 -0.002 0.000 0.284 146 Y C 2.362 178.297 175.900 0.059 0.000 1.154 146 Y CA 0.871 59.017 58.100 0.077 0.000 1.149 146 Y CB -0.485 38.038 38.460 0.106 0.000 0.976 146 Y HN 0.037 nan 8.280 nan 0.000 0.505 147 K N 0.603 121.116 120.400 0.189 0.000 2.097 147 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 147 K C 1.803 178.443 176.600 0.066 0.000 1.049 147 K CA 1.625 57.964 56.287 0.087 0.000 0.933 147 K CB -0.068 32.460 32.500 0.047 0.000 0.717 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 E N 0.348 120.589 120.200 0.068 0.000 2.150 148 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 148 E C 1.900 178.530 176.600 0.050 0.000 0.985 148 E CA 0.764 57.193 56.400 0.048 0.000 0.814 148 E CB 0.049 29.775 29.700 0.044 0.000 0.752 148 E HN 0.261 nan 8.360 nan 0.000 0.466 149 L N -0.752 120.515 121.223 0.073 0.000 2.478 149 L HA 0.069 4.408 4.340 -0.001 0.000 0.223 149 L C 1.428 178.321 176.870 0.039 0.000 1.140 149 L CA 0.588 55.460 54.840 0.054 0.000 0.842 149 L CB 0.089 42.188 42.059 0.066 0.000 0.953 149 L HN 0.344 nan 8.230 nan 0.000 0.452 150 G N -1.046 107.787 108.800 0.054 0.000 2.148 150 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.203 150 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.203 150 G C -0.219 174.727 174.900 0.078 0.000 0.993 150 G CA -0.292 44.833 45.100 0.042 0.000 0.661 150 G HN 0.231 nan 8.290 nan 0.000 0.518 151 Y N 1.128 121.368 120.300 -0.101 0.000 2.364 151 Y HA 0.581 5.132 4.550 0.002 0.000 0.340 151 Y C 0.240 176.057 175.900 -0.139 0.000 0.975 151 Y CA -0.248 57.748 58.100 -0.173 0.000 1.089 151 Y CB 1.399 39.651 38.460 -0.347 0.000 1.192 151 Y HN 1.046 nan 8.280 nan 0.000 0.454 152 Q N 3.717 123.145 119.800 -0.621 0.000 3.246 152 Q HA -0.055 4.284 4.340 -0.001 0.000 0.030 152 Q C 0.392 176.238 176.000 -0.256 0.000 1.717 152 Q CA 1.416 56.832 55.803 -0.645 0.000 0.236 152 Q CB -0.722 27.209 28.738 -1.345 0.000 0.599 152 Q HN 1.875 nan 8.270 nan 0.000 0.323 153 G N 0.000 108.694 108.800 -0.177 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925