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 106m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTFL 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 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 1 V N 1.639 121.548 119.914 -0.009 0.000 2.733 1 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 1 V C -1.017 175.055 176.094 -0.038 0.000 1.084 1 V CA -0.595 61.710 62.300 0.007 0.000 0.905 1 V CB 1.999 33.832 31.823 0.016 0.000 1.010 1 V HN 0.710 nan 8.190 nan 0.000 0.424 2 L N 3.406 124.591 121.223 -0.064 0.000 2.379 2 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 2 L C 0.848 177.655 176.870 -0.106 0.000 1.084 2 L CA 0.536 55.209 54.840 -0.279 0.000 0.802 2 L CB 1.897 43.389 42.059 -0.945 0.000 1.175 2 L HN 0.902 nan 8.230 nan 0.000 0.448 3 S N 0.128 115.757 115.700 -0.118 0.000 2.645 3 S HA 0.206 4.676 4.470 -0.000 0.000 0.266 3 S C 0.908 175.559 174.600 0.085 0.000 1.258 3 S CA -0.320 57.883 58.200 0.005 0.000 0.990 3 S CB 1.046 64.235 63.200 -0.019 0.000 0.967 3 S HN 0.622 nan 8.310 nan 0.000 0.556 4 E N 1.551 121.844 120.200 0.155 0.000 2.110 4 E HA -0.027 4.322 4.350 -0.000 0.000 0.193 4 E C 1.989 178.679 176.600 0.150 0.000 0.988 4 E CA 1.860 58.390 56.400 0.217 0.000 0.804 4 E CB -1.154 28.630 29.700 0.139 0.000 0.745 4 E HN 0.852 nan 8.360 nan 0.000 0.458 5 G N 0.240 109.079 108.800 0.066 0.000 2.440 5 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 5 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 5 G C 1.427 176.332 174.900 0.009 0.000 1.154 5 G CA 0.915 46.034 45.100 0.032 0.000 0.767 5 G HN 0.382 nan 8.290 nan 0.000 0.552 6 E N -0.518 119.648 120.200 -0.057 0.000 2.072 6 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 6 E C 2.202 178.724 176.600 -0.129 0.000 0.982 6 E CA 0.570 56.881 56.400 -0.149 0.000 0.803 6 E CB -0.197 29.334 29.700 -0.282 0.000 0.755 6 E HN 0.706 nan 8.360 nan 0.000 0.453 7 W N 1.390 122.699 121.300 0.015 0.000 2.363 7 W HA -0.176 4.484 4.660 0.000 0.000 0.296 7 W C 2.526 179.067 176.519 0.036 0.000 1.212 7 W CA 0.260 57.616 57.345 0.018 0.000 1.260 7 W CB 0.091 29.557 29.460 0.010 0.000 1.131 7 W HN 0.061 nan 8.180 nan 0.000 0.530 8 Q N 0.230 120.179 119.800 0.249 0.000 2.124 8 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 8 Q C 2.214 178.317 176.000 0.172 0.000 0.977 8 Q CA 1.304 57.215 55.803 0.180 0.000 0.850 8 Q CB -0.940 27.864 28.738 0.111 0.000 0.901 8 Q HN 0.454 nan 8.270 nan 0.000 0.429 9 L N -0.416 120.883 121.223 0.125 0.000 2.056 9 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 9 L C 2.394 179.385 176.870 0.201 0.000 1.078 9 L CA 0.702 55.621 54.840 0.131 0.000 0.749 9 L CB -0.463 41.626 42.059 0.050 0.000 0.901 9 L HN 0.029 nan 8.230 nan 0.000 0.433 10 V N 0.140 120.166 119.914 0.186 0.000 2.307 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 10 V C 2.299 178.559 176.094 0.276 0.000 1.045 10 V CA 1.611 64.048 62.300 0.228 0.000 1.024 10 V CB -0.310 31.635 31.823 0.203 0.000 0.651 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 L N -0.685 120.701 121.223 0.270 0.000 2.291 11 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 11 L C 2.488 179.495 176.870 0.229 0.000 1.120 11 L CA 1.348 56.336 54.840 0.246 0.000 0.799 11 L CB -0.718 41.454 42.059 0.189 0.000 0.925 11 L HN 0.463 nan 8.230 nan 0.000 0.446 12 H N -0.391 118.759 119.070 0.133 0.000 2.326 12 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 12 H C 2.128 177.486 175.328 0.050 0.000 1.081 12 H CA 1.870 57.967 56.048 0.082 0.000 1.334 12 H CB 0.000 29.805 29.762 0.071 0.000 1.385 12 H HN 0.027 nan 8.280 nan 0.000 0.504 13 V N 0.353 120.290 119.914 0.037 0.000 2.548 13 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 13 V C 2.061 178.035 176.094 -0.199 0.000 1.055 13 V CA 1.553 63.781 62.300 -0.119 0.000 1.065 13 V CB -0.570 31.318 31.823 0.109 0.000 0.681 13 V HN 0.690 nan 8.190 nan 0.000 0.462 14 W N 0.391 121.589 121.300 -0.170 0.000 2.402 14 W HA -0.140 4.520 4.660 -0.000 0.000 0.286 14 W C 2.240 178.624 176.519 -0.225 0.000 1.221 14 W CA 1.435 58.666 57.345 -0.191 0.000 1.257 14 W CB -0.182 29.220 29.460 -0.096 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 A N 0.656 123.408 122.820 -0.112 0.000 1.972 15 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 15 A C 1.955 179.361 177.584 -0.297 0.000 1.169 15 A CA 1.403 53.341 52.037 -0.165 0.000 0.635 15 A CB -0.471 18.467 19.000 -0.104 0.000 0.810 15 A HN 0.049 nan 8.150 nan 0.000 0.446 16 K N -0.307 119.843 120.400 -0.417 0.000 2.076 16 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 16 K C 1.964 178.265 176.600 -0.499 0.000 1.051 16 K CA 1.126 57.157 56.287 -0.427 0.000 0.949 16 K CB -1.088 31.051 32.500 -0.602 0.000 0.726 16 K HN 0.320 nan 8.250 nan 0.000 0.443 17 V N 2.212 121.628 119.914 -0.829 0.000 2.332 17 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 17 V C 1.961 177.516 176.094 -0.898 0.000 1.055 17 V CA 1.771 63.326 62.300 -1.241 0.000 1.038 17 V CB -0.489 30.368 31.823 -1.610 0.000 0.651 17 V HN 0.394 nan 8.190 nan 0.000 0.450 18 E N 0.053 119.828 120.200 -0.708 0.000 2.401 18 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 18 E C 2.111 178.578 176.600 -0.222 0.000 1.023 18 E CA 0.845 57.001 56.400 -0.407 0.000 0.859 18 E CB -0.226 29.309 29.700 -0.275 0.000 0.780 18 E HN 0.636 nan 8.360 nan 0.000 0.523 19 A N 1.258 123.962 122.820 -0.194 0.000 2.119 19 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 19 A C 0.894 178.455 177.584 -0.040 0.000 1.153 19 A CA 0.901 52.885 52.037 -0.088 0.000 0.692 19 A CB 0.298 19.264 19.000 -0.056 0.000 0.799 19 A HN 0.089 nan 8.150 nan 0.000 0.458 20 D N -1.392 118.994 120.400 -0.022 0.000 2.823 20 D HA 0.305 4.945 4.640 -0.000 0.000 0.255 20 D C 0.666 177.022 176.300 0.092 0.000 1.257 20 D CA -0.249 53.788 54.000 0.061 0.000 0.803 20 D CB 0.328 41.198 40.800 0.117 0.000 1.384 20 D HN -0.136 nan 8.370 nan 0.000 0.541 21 V N 1.610 121.507 119.914 -0.027 0.000 2.261 21 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 21 V C 2.580 178.679 176.094 0.009 0.000 1.047 21 V CA 2.301 64.568 62.300 -0.055 0.000 1.015 21 V CB -0.670 31.110 31.823 -0.071 0.000 0.642 21 V HN 0.572 nan 8.190 nan 0.000 0.446 22 A N 0.409 123.236 122.820 0.011 0.000 1.908 22 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 22 A C 2.413 180.000 177.584 0.006 0.000 1.181 22 A CA 2.071 54.116 52.037 0.013 0.000 0.627 22 A CB -1.270 17.733 19.000 0.005 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.445 23 G N -1.379 107.418 108.800 -0.005 0.000 2.418 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 23 G C 1.393 176.232 174.900 -0.101 0.000 1.158 23 G CA 1.295 46.355 45.100 -0.067 0.000 0.771 23 G HN 0.692 nan 8.290 nan 0.000 0.545 24 H N 0.101 119.124 119.070 -0.079 0.000 2.357 24 H HA 0.056 4.611 4.556 -0.000 0.000 0.301 24 H C 2.831 178.140 175.328 -0.030 0.000 1.082 24 H CA 1.289 57.290 56.048 -0.079 0.000 1.342 24 H CB -0.299 29.375 29.762 -0.145 0.000 1.389 24 H HN 0.350 nan 8.280 nan 0.000 0.511 25 G N -0.005 108.860 108.800 0.109 0.000 2.440 25 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 25 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 25 G C 1.611 176.543 174.900 0.053 0.000 1.154 25 G CA 0.897 46.076 45.100 0.131 0.000 0.767 25 G HN 0.387 nan 8.290 nan 0.000 0.552 26 Q N -0.106 119.690 119.800 -0.006 0.000 2.020 26 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 26 Q C 2.267 178.219 176.000 -0.080 0.000 0.982 26 Q CA 1.755 57.522 55.803 -0.060 0.000 0.838 26 Q CB -0.074 28.626 28.738 -0.063 0.000 0.899 26 Q HN 0.337 nan 8.270 nan 0.000 0.423 27 D N 0.112 120.469 120.400 -0.072 0.000 2.116 27 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 27 D C 1.818 178.083 176.300 -0.058 0.000 0.998 27 D CA 1.233 55.188 54.000 -0.073 0.000 0.836 27 D CB -0.222 40.521 40.800 -0.096 0.000 0.951 27 D HN 0.326 nan 8.370 nan 0.000 0.449 28 I N 0.352 120.912 120.570 -0.016 0.000 2.179 28 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 28 I C 2.453 178.463 176.117 -0.178 0.000 1.088 28 I CA 0.691 61.987 61.300 -0.006 0.000 1.357 28 I CB -0.153 37.939 38.000 0.154 0.000 1.051 28 I HN -0.003 nan 8.210 nan 0.000 0.409 29 L N 0.235 121.292 121.223 -0.276 0.000 2.083 29 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 29 L C 2.504 178.934 176.870 -0.734 0.000 1.083 29 L CA 1.472 55.917 54.840 -0.658 0.000 0.752 29 L CB -0.368 41.350 42.059 -0.568 0.000 0.899 29 L HN 0.252 nan 8.230 nan 0.000 0.433 30 I N -0.552 119.824 120.570 -0.322 0.000 2.315 30 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 30 I C 2.767 178.793 176.117 -0.152 0.000 1.117 30 I CA 0.674 61.880 61.300 -0.158 0.000 1.404 30 I CB -0.210 37.739 38.000 -0.086 0.000 1.071 30 I HN 0.228 nan 8.210 nan 0.000 0.419 31 R N 1.673 122.072 120.500 -0.168 0.000 2.073 31 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 31 R C 2.109 178.311 176.300 -0.163 0.000 1.134 31 R CA 1.771 57.776 56.100 -0.159 0.000 0.952 31 R CB -1.123 29.102 30.300 -0.124 0.000 0.850 31 R HN 0.281 nan 8.270 nan 0.000 0.433 32 L N -0.154 120.937 121.223 -0.220 0.000 2.012 32 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 32 L C 1.931 178.772 176.870 -0.048 0.000 1.073 32 L CA 1.825 56.566 54.840 -0.165 0.000 0.748 32 L CB -0.707 41.149 42.059 -0.338 0.000 0.891 32 L HN 0.141 nan 8.230 nan 0.000 0.431 33 F N 0.292 120.199 119.950 -0.072 0.000 2.216 33 F HA -0.126 4.401 4.527 -0.001 0.000 0.300 33 F C 2.382 178.122 175.800 -0.099 0.000 1.085 33 F CA 1.137 59.089 58.000 -0.080 0.000 1.326 33 F CB -1.023 37.912 39.000 -0.108 0.000 1.027 33 F HN 0.145 nan 8.300 nan 0.000 0.497 34 K N -0.493 119.938 120.400 0.052 0.000 2.116 34 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 34 K C 2.199 178.717 176.600 -0.136 0.000 1.052 34 K CA 1.320 57.581 56.287 -0.042 0.000 0.952 34 K CB -0.341 32.116 32.500 -0.072 0.000 0.729 34 K HN 0.084 nan 8.250 nan 0.000 0.446 35 S N 0.015 115.586 115.700 -0.215 0.000 2.387 35 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 35 S C 0.507 174.655 174.600 -0.753 0.000 1.026 35 S CA 0.739 58.656 58.200 -0.472 0.000 0.972 35 S CB -0.003 62.890 63.200 -0.511 0.000 0.814 35 S HN 0.323 nan 8.310 nan 0.000 0.477 36 H N -0.391 118.558 119.070 -0.202 0.000 2.488 36 H HA 0.252 4.808 4.556 -0.000 0.000 0.237 36 H C -2.407 172.868 175.328 -0.088 0.000 1.395 36 H CA -1.611 54.282 56.048 -0.259 0.000 1.491 36 H CB 0.907 30.342 29.762 -0.545 0.000 1.567 36 H HN 0.135 nan 8.280 nan 0.000 0.508 37 P HA -0.230 nan 4.420 nan 0.000 0.218 37 P C 1.815 179.148 177.300 0.055 0.000 1.146 37 P CA 1.278 64.400 63.100 0.038 0.000 0.813 37 P CB 0.410 32.109 31.700 -0.001 0.000 0.778 38 E N -0.229 120.011 120.200 0.067 0.000 2.204 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 38 E C 1.504 178.166 176.600 0.104 0.000 0.990 38 E CA 2.114 58.577 56.400 0.105 0.000 0.821 38 E CB -1.681 28.121 29.700 0.172 0.000 0.750 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.378 114.190 114.554 0.023 0.000 2.915 39 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 39 T C 1.952 176.855 174.700 0.338 0.000 1.071 39 T CA 0.905 63.049 62.100 0.072 0.000 1.132 39 T CB -0.330 68.581 68.868 0.071 0.000 0.878 39 T HN 0.117 nan 8.240 nan 0.000 0.479 40 L N 1.602 122.912 121.223 0.145 0.000 2.131 40 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 40 L C 2.326 179.232 176.870 0.059 0.000 1.092 40 L CA 1.590 56.325 54.840 -0.176 0.000 0.759 40 L CB -0.822 40.971 42.059 -0.444 0.000 0.903 40 L HN 0.313 nan 8.230 nan 0.000 0.435 41 E N -0.836 119.421 120.200 0.094 0.000 2.333 41 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 41 E C 1.608 178.263 176.600 0.092 0.000 1.007 41 E CA 0.482 56.934 56.400 0.088 0.000 0.845 41 E CB 0.035 29.792 29.700 0.095 0.000 0.766 41 E HN 0.356 nan 8.360 nan 0.000 0.507 42 K N 0.033 120.513 120.400 0.132 0.000 2.366 42 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 42 K C -0.052 176.371 176.600 -0.295 0.000 1.044 42 K CA 0.422 56.676 56.287 -0.055 0.000 0.973 42 K CB 0.136 32.596 32.500 -0.067 0.000 0.767 42 K HN 0.061 nan 8.250 nan 0.000 0.475 43 F N 1.756 121.663 119.950 -0.071 0.000 2.303 43 F HA 0.149 4.675 4.527 -0.000 0.000 0.368 43 F C 1.069 176.721 175.800 -0.246 0.000 1.105 43 F CA -0.740 57.135 58.000 -0.210 0.000 1.153 43 F CB 0.946 39.845 39.000 -0.168 0.000 1.362 43 F HN -0.146 nan 8.300 nan 0.000 0.511 44 D N 1.385 121.708 120.400 -0.128 0.000 2.182 44 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 44 D C 2.082 178.311 176.300 -0.118 0.000 0.986 44 D CA 1.282 55.222 54.000 -0.099 0.000 0.847 44 D CB 0.078 40.815 40.800 -0.105 0.000 0.942 44 D HN 0.502 nan 8.370 nan 0.000 0.467 45 R N -0.628 119.694 120.500 -0.298 0.000 2.189 45 R HA -0.022 4.318 4.340 -0.000 0.000 0.218 45 R C 1.020 177.234 176.300 -0.143 0.000 1.074 45 R CA 0.639 56.532 56.100 -0.344 0.000 0.991 45 R CB 0.086 30.008 30.300 -0.631 0.000 0.883 45 R HN 0.233 nan 8.270 nan 0.000 0.457 46 F N -0.556 119.467 119.950 0.122 0.000 2.767 46 F HA 0.250 4.777 4.527 -0.001 0.000 0.323 46 F C 1.734 177.436 175.800 -0.163 0.000 1.091 46 F CA -0.854 57.106 58.000 -0.066 0.000 1.192 46 F CB -0.231 38.631 39.000 -0.231 0.000 1.056 46 F HN -0.219 nan 8.300 nan 0.000 0.571 47 K N 1.102 121.570 120.400 0.113 0.000 2.189 47 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 47 K C 2.044 178.666 176.600 0.036 0.000 1.046 47 K CA 2.205 58.521 56.287 0.049 0.000 0.928 47 K CB -0.299 32.242 32.500 0.070 0.000 0.720 47 K HN 0.447 nan 8.250 nan 0.000 0.458 48 H N -0.110 118.957 119.070 -0.004 0.000 2.547 48 H HA 0.055 4.611 4.556 -0.000 0.000 0.272 48 H C 0.296 175.619 175.328 -0.009 0.000 0.989 48 H CA -0.042 56.002 56.048 -0.005 0.000 1.214 48 H CB -0.683 29.082 29.762 0.004 0.000 1.389 48 H HN 0.110 nan 8.280 nan 0.000 0.577 49 L N 2.052 122.977 121.223 -0.497 0.000 2.477 49 L HA 0.041 4.380 4.340 -0.000 0.000 0.272 49 L C 1.156 177.923 176.870 -0.171 0.000 1.157 49 L CA 0.140 54.773 54.840 -0.345 0.000 0.889 49 L CB 0.786 42.645 42.059 -0.333 0.000 1.158 49 L HN 0.134 nan 8.230 nan 0.000 0.473 50 K N 0.972 121.309 120.400 -0.106 0.000 2.276 50 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 50 K C 0.693 177.260 176.600 -0.055 0.000 1.052 50 K CA 0.601 56.851 56.287 -0.062 0.000 0.984 50 K CB 0.382 32.863 32.500 -0.032 0.000 0.836 50 K HN 0.798 nan 8.250 nan 0.000 0.490 51 T N -2.516 112.004 114.554 -0.057 0.000 2.907 51 T HA 0.201 4.551 4.350 -0.000 0.000 0.290 51 T C 0.781 175.453 174.700 -0.047 0.000 1.066 51 T CA -0.918 61.155 62.100 -0.045 0.000 1.012 51 T CB 2.261 71.108 68.868 -0.034 0.000 1.184 51 T HN 0.072 nan 8.240 nan 0.000 0.522 52 E N 0.215 120.392 120.200 -0.038 0.000 2.150 52 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 52 E C 2.189 178.765 176.600 -0.041 0.000 0.985 52 E CA 1.124 57.502 56.400 -0.036 0.000 0.814 52 E CB -0.484 29.195 29.700 -0.035 0.000 0.752 52 E HN 0.748 nan 8.360 nan 0.000 0.466 53 A N 1.126 123.924 122.820 -0.037 0.000 1.902 53 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 53 A C 1.943 179.504 177.584 -0.038 0.000 1.181 53 A CA 1.652 53.668 52.037 -0.034 0.000 0.623 53 A CB -0.481 18.502 19.000 -0.027 0.000 0.818 53 A HN 0.326 nan 8.150 nan 0.000 0.443 54 E N -0.821 119.353 120.200 -0.044 0.000 2.106 54 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 54 E C 2.093 178.649 176.600 -0.073 0.000 0.984 54 E CA 1.309 57.678 56.400 -0.052 0.000 0.806 54 E CB -0.228 29.433 29.700 -0.065 0.000 0.750 54 E HN 0.665 nan 8.360 nan 0.000 0.458 55 M N 0.432 119.983 119.600 -0.081 0.000 2.086 55 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 55 M C 2.130 178.377 176.300 -0.088 0.000 1.067 55 M CA 1.498 56.740 55.300 -0.097 0.000 1.116 55 M CB -0.125 32.441 32.600 -0.057 0.000 1.348 55 M HN -0.082 nan 8.290 nan 0.000 0.407 56 K N 0.121 120.482 120.400 -0.065 0.000 2.147 56 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 56 K C 1.808 178.378 176.600 -0.050 0.000 1.049 56 K CA 1.376 57.628 56.287 -0.058 0.000 0.936 56 K CB -0.164 32.307 32.500 -0.049 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N 0.710 123.505 122.820 -0.042 0.000 2.218 57 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 57 A C 0.949 178.522 177.584 -0.019 0.000 1.168 57 A CA 0.001 52.023 52.037 -0.026 0.000 0.804 57 A CB 0.145 19.136 19.000 -0.016 0.000 0.834 57 A HN 0.141 nan 8.150 nan 0.000 0.482 58 S N 0.034 115.711 115.700 -0.039 0.000 2.465 58 S HA 0.177 4.647 4.470 -0.000 0.000 0.280 58 S C 0.909 175.499 174.600 -0.017 0.000 1.232 58 S CA -0.181 58.004 58.200 -0.024 0.000 1.066 58 S CB 0.679 63.833 63.200 -0.078 0.000 0.929 58 S HN 0.417 nan 8.310 nan 0.000 0.494 59 E N 3.557 123.776 120.200 0.031 0.000 2.152 59 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 59 E C 1.133 177.779 176.600 0.076 0.000 0.983 59 E CA 1.316 57.742 56.400 0.043 0.000 0.818 59 E CB 0.024 29.756 29.700 0.055 0.000 0.758 59 E HN 0.724 nan 8.360 nan 0.000 0.467 60 D N -0.123 120.358 120.400 0.134 0.000 2.117 60 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 60 D C 1.994 178.411 176.300 0.196 0.000 0.982 60 D CA 0.575 54.738 54.000 0.272 0.000 0.828 60 D CB -0.208 40.877 40.800 0.476 0.000 0.967 60 D HN 0.209 nan 8.370 nan 0.000 0.464 61 L N 0.761 121.857 121.223 -0.212 0.000 2.046 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 61 L C 2.279 179.037 176.870 -0.186 0.000 1.077 61 L CA 1.493 55.942 54.840 -0.652 0.000 0.747 61 L CB -0.078 41.552 42.059 -0.716 0.000 0.896 61 L HN -0.099 nan 8.230 nan 0.000 0.432 62 K N -0.157 120.194 120.400 -0.082 0.000 2.057 62 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 62 K C 2.126 178.755 176.600 0.049 0.000 1.049 62 K CA 1.517 57.794 56.287 -0.017 0.000 0.931 62 K CB -0.004 32.489 32.500 -0.011 0.000 0.714 62 K HN 0.266 nan 8.250 nan 0.000 0.440 63 K N -0.669 119.788 120.400 0.095 0.000 2.057 63 K HA -0.206 4.113 4.320 -0.000 0.000 0.207 63 K C 2.203 178.918 176.600 0.191 0.000 1.049 63 K CA 1.694 58.064 56.287 0.137 0.000 0.931 63 K CB -0.295 32.302 32.500 0.161 0.000 0.714 63 K HN 0.299 nan 8.250 nan 0.000 0.440 64 H N 0.145 119.329 119.070 0.191 0.000 2.423 64 H HA -0.019 4.537 4.556 -0.001 0.000 0.297 64 H C 1.936 177.414 175.328 0.250 0.000 1.075 64 H CA 1.524 57.732 56.048 0.266 0.000 1.342 64 H CB -0.331 29.684 29.762 0.423 0.000 1.395 64 H HN 0.273 nan 8.280 nan 0.000 0.530 65 G N -0.416 108.453 108.800 0.115 0.000 2.422 65 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 65 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 65 G C 1.806 176.794 174.900 0.147 0.000 1.146 65 G CA 1.072 46.265 45.100 0.155 0.000 0.769 65 G HN 0.367 nan 8.290 nan 0.000 0.547 66 V N 0.844 120.802 119.914 0.073 0.000 2.358 66 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 66 V C 3.153 179.259 176.094 0.021 0.000 1.047 66 V CA 2.308 64.631 62.300 0.039 0.000 1.035 66 V CB -0.850 30.997 31.823 0.039 0.000 0.658 66 V HN 0.377 nan 8.190 nan 0.000 0.452 67 T N 0.643 115.210 114.554 0.022 0.000 2.684 67 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 67 T C 1.676 176.384 174.700 0.014 0.000 1.036 67 T CA 2.250 64.361 62.100 0.018 0.000 1.148 67 T CB -0.420 68.464 68.868 0.027 0.000 0.863 67 T HN 0.544 nan 8.240 nan 0.000 0.436 68 F N 1.667 121.514 119.950 -0.173 0.000 2.102 68 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 68 F C 1.948 177.753 175.800 0.008 0.000 1.105 68 F CA 1.105 59.056 58.000 -0.080 0.000 1.239 68 F CB -0.711 38.229 39.000 -0.100 0.000 0.991 68 F HN 0.043 nan 8.300 nan 0.000 0.474 69 L N -0.076 120.805 121.223 -0.571 0.000 2.093 69 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 69 L C 2.380 179.152 176.870 -0.163 0.000 1.085 69 L CA 1.812 56.343 54.840 -0.516 0.000 0.755 69 L CB -0.976 40.950 42.059 -0.221 0.000 0.904 69 L HN 0.252 nan 8.230 nan 0.000 0.435 70 T N -0.232 114.269 114.554 -0.089 0.000 2.746 70 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 70 T C 1.951 176.624 174.700 -0.045 0.000 1.039 70 T CA 1.283 63.373 62.100 -0.018 0.000 1.142 70 T CB -0.167 68.702 68.868 0.002 0.000 0.866 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 A N 1.247 124.025 122.820 -0.069 0.000 1.898 71 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 71 A C 2.231 179.720 177.584 -0.159 0.000 1.181 71 A CA 1.196 53.196 52.037 -0.062 0.000 0.620 71 A CB -0.770 18.235 19.000 0.008 0.000 0.819 71 A HN 0.403 nan 8.150 nan 0.000 0.442 72 L N 0.199 121.254 121.223 -0.280 0.000 2.046 72 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 72 L C 2.357 178.938 176.870 -0.482 0.000 1.077 72 L CA 2.307 56.885 54.840 -0.436 0.000 0.747 72 L CB -1.094 40.629 42.059 -0.559 0.000 0.896 72 L HN 0.290 nan 8.230 nan 0.000 0.432 73 G N -1.058 107.552 108.800 -0.317 0.000 2.422 73 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 73 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 73 G C 1.598 176.335 174.900 -0.271 0.000 1.146 73 G CA 0.789 45.680 45.100 -0.349 0.000 0.769 73 G HN 0.636 nan 8.290 nan 0.000 0.547 74 A N 0.592 123.321 122.820 -0.152 0.000 1.933 74 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 74 A C 2.391 179.898 177.584 -0.128 0.000 1.175 74 A CA 1.196 53.171 52.037 -0.104 0.000 0.628 74 A CB -0.303 18.666 19.000 -0.051 0.000 0.814 74 A HN 0.383 nan 8.150 nan 0.000 0.444 75 I N -0.383 120.088 120.570 -0.165 0.000 2.202 75 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 75 I C 2.329 178.363 176.117 -0.139 0.000 1.091 75 I CA 1.042 62.270 61.300 -0.120 0.000 1.368 75 I CB -0.300 37.591 38.000 -0.182 0.000 1.058 75 I HN 0.281 nan 8.210 nan 0.000 0.410 76 L N 0.441 121.495 121.223 -0.282 0.000 2.083 76 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 76 L C 2.301 178.994 176.870 -0.294 0.000 1.083 76 L CA 1.478 56.161 54.840 -0.261 0.000 0.752 76 L CB -0.567 41.192 42.059 -0.501 0.000 0.899 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.310 119.929 120.400 -0.268 0.000 2.442 77 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 77 K C 1.736 178.193 176.600 -0.238 0.000 1.042 77 K CA 0.486 56.644 56.287 -0.216 0.000 0.958 77 K CB 0.122 32.543 32.500 -0.132 0.000 0.766 77 K HN 0.101 nan 8.250 nan 0.000 0.474 78 K N 0.808 121.067 120.400 -0.236 0.000 2.418 78 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 78 K C 0.033 176.413 176.600 -0.367 0.000 1.035 78 K CA 0.393 56.562 56.287 -0.196 0.000 1.003 78 K CB 0.137 32.598 32.500 -0.066 0.000 0.793 78 K HN 0.052 nan 8.250 nan 0.000 0.494 79 K N -0.052 119.871 120.400 -0.795 0.000 3.148 79 K HA -0.253 4.067 4.320 -0.000 0.000 0.267 79 K C 0.668 176.673 176.600 -0.992 0.000 0.996 79 K CA 0.289 55.543 56.287 -1.720 0.000 0.737 79 K CB -1.857 29.782 32.500 -1.436 0.000 1.308 79 K HN 0.496 nan 8.250 nan 0.000 0.470 80 G N -0.525 107.951 108.800 -0.541 0.000 2.258 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.233 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.233 80 G C -0.117 174.308 174.900 -0.792 0.000 1.006 80 G CA 0.297 45.126 45.100 -0.451 0.000 0.620 80 G HN 0.577 nan 8.290 nan 0.000 0.511 81 H N 1.238 120.079 119.070 -0.382 0.000 2.553 81 H HA 0.459 5.015 4.556 0.000 0.000 0.222 81 H C 1.309 176.530 175.328 -0.179 0.000 1.779 81 H CA 0.329 56.218 56.048 -0.266 0.000 1.241 81 H CB -0.436 29.221 29.762 -0.174 0.000 1.647 81 H HN 0.759 nan 8.280 nan 0.000 0.523 82 H N 0.066 119.154 119.070 0.030 0.000 2.592 82 H HA 0.058 4.613 4.556 -0.001 0.000 0.279 82 H C 0.930 176.284 175.328 0.043 0.000 1.089 82 H CA -0.112 55.953 56.048 0.028 0.000 1.150 82 H CB 0.622 30.402 29.762 0.029 0.000 1.575 82 H HN 0.468 nan 8.280 nan 0.000 0.547 83 E N 2.071 122.405 120.200 0.223 0.000 2.086 83 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 83 E C 2.016 178.691 176.600 0.125 0.000 1.012 83 E CA 1.461 57.967 56.400 0.177 0.000 0.812 83 E CB -0.565 29.193 29.700 0.097 0.000 0.743 83 E HN 0.493 nan 8.360 nan 0.000 0.453 84 A N 1.377 124.255 122.820 0.097 0.000 1.933 84 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 84 A C 2.038 179.667 177.584 0.076 0.000 1.175 84 A CA 1.804 53.883 52.037 0.072 0.000 0.628 84 A CB -0.434 18.597 19.000 0.052 0.000 0.814 84 A HN 0.244 nan 8.150 nan 0.000 0.444 85 E N -0.603 119.651 120.200 0.091 0.000 2.107 85 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 85 E C 1.771 178.419 176.600 0.081 0.000 0.982 85 E CA 0.614 57.061 56.400 0.079 0.000 0.809 85 E CB -0.255 29.489 29.700 0.074 0.000 0.756 85 E HN 0.439 nan 8.360 nan 0.000 0.459 86 L N 0.963 122.238 121.223 0.088 0.000 2.093 86 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 86 L C 1.763 178.674 176.870 0.068 0.000 1.085 86 L CA 1.605 56.483 54.840 0.062 0.000 0.755 86 L CB -0.255 41.824 42.059 0.033 0.000 0.904 86 L HN -0.005 nan 8.230 nan 0.000 0.435 87 K N -0.154 120.290 120.400 0.073 0.000 2.000 87 K HA -0.193 4.127 4.320 -0.000 0.000 0.218 87 K C -0.361 176.284 176.600 0.076 0.000 1.053 87 K CA 2.160 58.488 56.287 0.070 0.000 0.946 87 K CB -1.526 31.010 32.500 0.060 0.000 0.723 87 K HN 0.341 nan 8.250 nan 0.000 0.446 88 P HA -0.164 nan 4.420 nan 0.000 0.218 88 P C 1.517 178.892 177.300 0.126 0.000 1.149 88 P CA 1.088 64.240 63.100 0.086 0.000 0.817 88 P CB 0.072 31.821 31.700 0.082 0.000 0.785 89 L N 0.260 121.562 121.223 0.133 0.000 2.056 89 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 89 L C 2.541 179.529 176.870 0.197 0.000 1.078 89 L CA 2.021 56.958 54.840 0.162 0.000 0.749 89 L CB -1.396 40.718 42.059 0.092 0.000 0.901 89 L HN -0.102 nan 8.230 nan 0.000 0.433 90 A N -1.040 121.875 122.820 0.158 0.000 1.930 90 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 90 A C 2.319 180.028 177.584 0.209 0.000 1.175 90 A CA 1.720 53.906 52.037 0.247 0.000 0.627 90 A CB -0.683 18.432 19.000 0.193 0.000 0.815 90 A HN 0.666 nan 8.150 nan 0.000 0.443 91 Q N 0.381 120.249 119.800 0.114 0.000 2.046 91 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 91 Q C 2.291 178.265 176.000 -0.044 0.000 0.975 91 Q CA 2.327 58.142 55.803 0.021 0.000 0.836 91 Q CB -0.205 28.540 28.738 0.012 0.000 0.896 91 Q HN 0.772 nan 8.270 nan 0.000 0.428 92 S N -0.671 115.036 115.700 0.012 0.000 2.368 92 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 92 S C 1.554 175.960 174.600 -0.324 0.000 1.029 92 S CA 1.312 59.406 58.200 -0.176 0.000 0.988 92 S CB -0.587 62.575 63.200 -0.063 0.000 0.838 92 S HN 0.522 nan 8.310 nan 0.000 0.462 93 H N 1.705 120.748 119.070 -0.045 0.000 2.462 93 H HA 0.425 4.981 4.556 -0.001 0.000 0.292 93 H C 2.355 177.555 175.328 -0.213 0.000 1.049 93 H CA 1.007 57.095 56.048 0.066 0.000 1.334 93 H CB -0.477 29.466 29.762 0.301 0.000 1.404 93 H HN 0.593 nan 8.280 nan 0.000 0.544 94 A N -0.412 122.217 122.820 -0.319 0.000 1.878 94 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 94 A C 2.177 179.246 177.584 -0.858 0.000 1.192 94 A CA 1.592 53.042 52.037 -0.979 0.000 0.619 94 A CB -0.362 18.096 19.000 -0.903 0.000 0.837 94 A HN 0.395 nan 8.150 nan 0.000 0.446 95 T N -1.106 113.158 114.554 -0.483 0.000 3.010 95 T HA 0.074 4.424 4.350 -0.000 0.000 0.252 95 T C 1.912 176.413 174.700 -0.331 0.000 1.047 95 T CA 1.247 63.130 62.100 -0.362 0.000 1.140 95 T CB 0.135 68.864 68.868 -0.232 0.000 0.885 95 T HN 0.452 nan 8.240 nan 0.000 0.464 96 K N 0.057 120.218 120.400 -0.398 0.000 2.102 96 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 96 K C 2.220 178.607 176.600 -0.354 0.000 1.031 96 K CA 0.431 56.475 56.287 -0.405 0.000 0.962 96 K CB 0.082 32.256 32.500 -0.542 0.000 0.811 96 K HN 0.246 nan 8.250 nan 0.000 0.453 97 H N 0.695 119.603 119.070 -0.269 0.000 2.436 97 H HA 0.091 4.646 4.556 -0.001 0.000 0.294 97 H C 0.216 175.388 175.328 -0.259 0.000 1.048 97 H CA 0.808 56.680 56.048 -0.294 0.000 1.353 97 H CB 0.050 29.566 29.762 -0.411 0.000 1.414 97 H HN 0.119 nan 8.280 nan 0.000 0.536 98 K N 0.411 120.665 120.400 -0.244 0.000 3.585 98 K HA -0.106 4.214 4.320 -0.000 0.000 0.275 98 K C -1.203 175.319 176.600 -0.130 0.000 1.026 98 K CA -0.019 56.066 56.287 -0.338 0.000 0.800 98 K CB -1.067 31.299 32.500 -0.224 0.000 1.401 98 K HN 0.128 nan 8.250 nan 0.000 0.453 99 I N 2.485 123.038 120.570 -0.028 0.000 2.297 99 I HA 0.225 4.394 4.170 -0.000 0.000 0.291 99 I C -1.655 174.624 176.117 0.270 0.000 1.033 99 I CA -2.558 58.831 61.300 0.150 0.000 1.253 99 I CB 0.338 38.541 38.000 0.339 0.000 1.396 99 I HN 0.084 nan 8.210 nan 0.000 0.476 100 P HA 0.160 nan 4.420 nan 0.000 0.271 100 P C 1.183 178.511 177.300 0.047 0.000 1.218 100 P CA -0.402 62.714 63.100 0.028 0.000 0.780 100 P CB 1.551 33.075 31.700 -0.294 0.000 0.901 101 I N 1.215 121.825 120.570 0.068 0.000 2.315 101 I HA -0.253 3.916 4.170 -0.000 0.000 0.251 101 I C 2.212 178.261 176.117 -0.112 0.000 1.125 101 I CA 1.782 63.051 61.300 -0.052 0.000 1.392 101 I CB -1.309 36.629 38.000 -0.104 0.000 1.065 101 I HN 0.455 nan 8.210 nan 0.000 0.424 102 K N 1.050 121.345 120.400 -0.174 0.000 2.074 102 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 102 K C 2.050 178.333 176.600 -0.530 0.000 1.048 102 K CA 1.674 57.755 56.287 -0.344 0.000 0.926 102 K CB -0.465 31.865 32.500 -0.283 0.000 0.713 102 K HN 0.181 nan 8.250 nan 0.000 0.444 103 Y N 0.531 120.579 120.300 -0.420 0.000 2.421 103 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 103 Y C 1.847 177.703 175.900 -0.074 0.000 1.136 103 Y CA 0.562 58.518 58.100 -0.241 0.000 1.255 103 Y CB -0.405 38.096 38.460 0.069 0.000 0.991 103 Y HN 0.012 nan 8.280 nan 0.000 0.552 104 L N -0.698 120.584 121.223 0.099 0.000 2.156 104 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 104 L C 2.075 179.005 176.870 0.099 0.000 1.095 104 L CA 1.056 55.976 54.840 0.134 0.000 0.770 104 L CB -0.385 41.719 42.059 0.075 0.000 0.914 104 L HN 0.157 nan 8.230 nan 0.000 0.439 105 E N -0.108 120.079 120.200 -0.022 0.000 2.072 105 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 105 E C 2.162 178.847 176.600 0.141 0.000 0.982 105 E CA 0.980 57.391 56.400 0.019 0.000 0.803 105 E CB -0.046 29.615 29.700 -0.065 0.000 0.755 105 E HN 0.286 nan 8.360 nan 0.000 0.453 106 F N 0.867 120.806 119.950 -0.018 0.000 2.095 106 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 106 F C 2.313 178.115 175.800 0.004 0.000 1.104 106 F CA 0.639 58.553 58.000 -0.144 0.000 1.232 106 F CB -0.800 37.938 39.000 -0.437 0.000 0.987 106 F HN 0.025 nan 8.300 nan 0.000 0.475 107 I N -0.946 119.767 120.570 0.239 0.000 2.546 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.255 107 I C 2.226 178.466 176.117 0.205 0.000 1.163 107 I CA 0.832 62.238 61.300 0.176 0.000 1.457 107 I CB -0.209 37.873 38.000 0.136 0.000 1.092 107 I HN -0.018 nan 8.210 nan 0.000 0.434 108 S N 0.305 116.132 115.700 0.212 0.000 2.368 108 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 108 S C 1.877 176.600 174.600 0.205 0.000 1.030 108 S CA 1.565 59.888 58.200 0.205 0.000 0.999 108 S CB -0.273 63.038 63.200 0.185 0.000 0.844 108 S HN 0.554 nan 8.310 nan 0.000 0.459 109 E N 1.242 121.568 120.200 0.209 0.000 2.077 109 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 109 E C 2.135 178.859 176.600 0.207 0.000 0.989 109 E CA 0.997 57.522 56.400 0.209 0.000 0.800 109 E CB -0.224 29.611 29.700 0.226 0.000 0.746 109 E HN 0.465 nan 8.360 nan 0.000 0.452 110 A N 1.124 124.053 122.820 0.181 0.000 1.902 110 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 110 A C 2.159 179.852 177.584 0.181 0.000 1.181 110 A CA 1.231 53.352 52.037 0.141 0.000 0.623 110 A CB -0.566 18.474 19.000 0.068 0.000 0.818 110 A HN 0.320 nan 8.150 nan 0.000 0.443 111 I N -0.521 120.168 120.570 0.198 0.000 2.179 111 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 111 I C 2.301 178.516 176.117 0.164 0.000 1.088 111 I CA 1.393 62.815 61.300 0.203 0.000 1.357 111 I CB -0.283 37.862 38.000 0.241 0.000 1.051 111 I HN 0.289 nan 8.210 nan 0.000 0.409 112 I N -0.085 120.612 120.570 0.213 0.000 2.286 112 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 112 I C 2.617 178.866 176.117 0.220 0.000 1.115 112 I CA 1.574 63.032 61.300 0.263 0.000 1.392 112 I CB -0.484 37.711 38.000 0.325 0.000 1.065 112 I HN 0.294 nan 8.210 nan 0.000 0.418 113 H N 0.314 119.462 119.070 0.130 0.000 2.321 113 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 113 H C 2.163 177.545 175.328 0.091 0.000 1.087 113 H CA 2.087 58.204 56.048 0.115 0.000 1.319 113 H CB -0.010 29.796 29.762 0.073 0.000 1.379 113 H HN 0.044 nan 8.280 nan 0.000 0.501 114 V N 0.737 120.739 119.914 0.147 0.000 2.358 114 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 114 V C 2.631 178.682 176.094 -0.071 0.000 1.047 114 V CA 1.711 64.037 62.300 0.045 0.000 1.035 114 V CB -0.554 31.318 31.823 0.082 0.000 0.658 114 V HN 0.433 nan 8.190 nan 0.000 0.452 115 L N -0.406 120.729 121.223 -0.147 0.000 2.046 115 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 115 L C 2.596 179.243 176.870 -0.371 0.000 1.077 115 L CA 2.221 56.843 54.840 -0.364 0.000 0.747 115 L CB -0.906 40.543 42.059 -1.017 0.000 0.896 115 L HN 0.470 nan 8.230 nan 0.000 0.432 116 H N -0.054 118.828 119.070 -0.312 0.000 2.353 116 H HA -0.125 4.431 4.556 0.001 0.000 0.300 116 H C 2.384 177.671 175.328 -0.067 0.000 1.090 116 H CA 1.902 57.982 56.048 0.054 0.000 1.327 116 H CB 0.171 30.024 29.762 0.152 0.000 1.383 116 H HN 0.143 nan 8.280 nan 0.000 0.508 117 S N 0.019 115.608 115.700 -0.185 0.000 2.355 117 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 117 S C 2.052 176.497 174.600 -0.257 0.000 1.031 117 S CA 1.284 59.339 58.200 -0.242 0.000 0.993 117 S CB -0.045 63.030 63.200 -0.209 0.000 0.859 117 S HN 0.467 nan 8.310 nan 0.000 0.453 118 R N 0.118 120.433 120.500 -0.307 0.000 2.161 118 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 118 R C 0.209 176.119 176.300 -0.650 0.000 1.055 118 R CA 0.771 56.569 56.100 -0.504 0.000 0.996 118 R CB 0.054 29.955 30.300 -0.666 0.000 0.901 118 R HN 0.439 nan 8.270 nan 0.000 0.456 119 H N -0.014 118.998 119.070 -0.097 0.000 2.535 119 H HA 0.173 4.729 4.556 -0.000 0.000 0.232 119 H C -1.908 173.429 175.328 0.015 0.000 1.405 119 H CA -1.736 54.287 56.048 -0.042 0.000 1.224 119 H CB 0.952 30.689 29.762 -0.042 0.000 1.763 119 H HN 0.085 nan 8.280 nan 0.000 0.529 120 P HA -0.138 nan 4.420 nan 0.000 0.216 120 P C 1.728 179.080 177.300 0.086 0.000 1.150 120 P CA 1.343 64.442 63.100 -0.002 0.000 0.837 120 P CB 0.047 31.678 31.700 -0.115 0.000 0.786 121 G N -0.494 108.359 108.800 0.087 0.000 2.484 121 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 121 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 121 G C 1.202 176.190 174.900 0.146 0.000 1.130 121 G CA 0.405 45.563 45.100 0.097 0.000 0.784 121 G HN 0.362 nan 8.290 nan 0.000 0.543 122 N N -1.182 117.641 118.700 0.206 0.000 2.204 122 N HA 0.248 4.988 4.740 -0.000 0.000 0.219 122 N C -0.717 175.002 175.510 0.348 0.000 1.151 122 N CA -0.327 52.878 53.050 0.258 0.000 0.867 122 N CB 0.473 39.085 38.487 0.208 0.000 1.043 122 N HN 0.171 nan 8.380 nan 0.000 0.516 123 F N 0.958 120.974 119.950 0.110 0.000 2.566 123 F HA 0.457 4.983 4.527 -0.001 0.000 0.347 123 F C 0.659 176.530 175.800 0.117 0.000 1.515 123 F CA -0.919 57.152 58.000 0.119 0.000 1.103 123 F CB -0.030 39.057 39.000 0.146 0.000 1.385 123 F HN -0.149 nan 8.300 nan 0.000 0.560 124 G N 0.476 109.288 108.800 0.021 0.000 2.588 124 G HA2 0.380 4.340 3.960 -0.000 0.000 0.278 124 G HA3 0.380 4.340 3.960 -0.000 0.000 0.278 124 G C 1.065 175.883 174.900 -0.136 0.000 1.307 124 G CA -0.025 45.065 45.100 -0.017 0.000 1.016 124 G HN 0.521 nan 8.290 nan 0.000 0.503 125 A N -0.598 122.171 122.820 -0.084 0.000 1.908 125 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 125 A C 2.008 179.507 177.584 -0.143 0.000 1.181 125 A CA 2.311 54.282 52.037 -0.111 0.000 0.627 125 A CB -0.502 18.462 19.000 -0.059 0.000 0.818 125 A HN 0.549 nan 8.150 nan 0.000 0.445 126 D N -0.028 120.306 120.400 -0.109 0.000 2.117 126 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 126 D C 2.264 178.481 176.300 -0.139 0.000 0.982 126 D CA 1.542 55.481 54.000 -0.102 0.000 0.828 126 D CB -0.502 40.258 40.800 -0.066 0.000 0.967 126 D HN 0.430 nan 8.370 nan 0.000 0.464 127 A N 0.802 123.524 122.820 -0.163 0.000 1.933 127 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 127 A C 2.144 179.490 177.584 -0.396 0.000 1.175 127 A CA 1.718 53.648 52.037 -0.177 0.000 0.628 127 A CB -0.668 18.294 19.000 -0.064 0.000 0.814 127 A HN 0.240 nan 8.150 nan 0.000 0.444 128 Q N -0.664 118.712 119.800 -0.708 0.000 2.119 128 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 128 Q C 2.025 177.865 176.000 -0.267 0.000 0.972 128 Q CA 1.437 56.770 55.803 -0.783 0.000 0.847 128 Q CB -0.476 27.841 28.738 -0.701 0.000 0.903 128 Q HN 0.579 nan 8.270 nan 0.000 0.433 129 G N 0.255 108.933 108.800 -0.203 0.000 2.418 129 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.217 129 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.217 129 G C 1.429 176.262 174.900 -0.112 0.000 1.158 129 G CA 0.816 45.844 45.100 -0.121 0.000 0.771 129 G HN 0.483 nan 8.290 nan 0.000 0.545 130 A N 0.274 123.018 122.820 -0.127 0.000 1.877 130 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 130 A C 2.320 179.834 177.584 -0.116 0.000 1.186 130 A CA 2.251 54.202 52.037 -0.144 0.000 0.620 130 A CB -0.385 18.539 19.000 -0.126 0.000 0.822 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 M N 0.642 120.232 119.600 -0.017 0.000 2.117 131 M HA -0.145 4.334 4.480 -0.000 0.000 0.262 131 M C 1.716 178.055 176.300 0.064 0.000 1.065 131 M CA 2.268 57.624 55.300 0.094 0.000 1.114 131 M CB -0.886 31.914 32.600 0.334 0.000 1.361 131 M HN 0.523 nan 8.290 nan 0.000 0.408 132 N N -0.043 118.684 118.700 0.046 0.000 2.104 132 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 132 N C 1.727 177.241 175.510 0.007 0.000 1.024 132 N CA 1.860 54.938 53.050 0.046 0.000 0.853 132 N CB -0.231 38.272 38.487 0.026 0.000 1.008 132 N HN 0.478 nan 8.380 nan 0.000 0.424 133 K N -0.467 119.901 120.400 -0.052 0.000 2.057 133 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 133 K C 1.871 178.414 176.600 -0.094 0.000 1.049 133 K CA 1.218 57.452 56.287 -0.088 0.000 0.931 133 K CB -0.267 32.140 32.500 -0.155 0.000 0.714 133 K HN 0.289 nan 8.250 nan 0.000 0.440 134 A N 1.009 123.747 122.820 -0.137 0.000 1.902 134 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 134 A C 2.052 179.684 177.584 0.079 0.000 1.181 134 A CA 1.269 53.248 52.037 -0.096 0.000 0.623 134 A CB -0.554 18.376 19.000 -0.117 0.000 0.818 134 A HN 0.283 nan 8.150 nan 0.000 0.443 135 L N -0.847 120.425 121.223 0.082 0.000 2.109 135 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 135 L C 2.523 179.504 176.870 0.185 0.000 1.086 135 L CA 1.308 56.244 54.840 0.161 0.000 0.760 135 L CB -0.590 41.554 42.059 0.142 0.000 0.910 135 L HN 0.461 nan 8.230 nan 0.000 0.437 136 E N 0.146 120.404 120.200 0.098 0.000 2.106 136 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 136 E C 2.105 178.739 176.600 0.057 0.000 0.984 136 E CA 0.981 57.417 56.400 0.060 0.000 0.806 136 E CB -0.113 29.602 29.700 0.024 0.000 0.750 136 E HN 0.258 nan 8.360 nan 0.000 0.458 137 L N 0.751 122.026 121.223 0.087 0.000 2.017 137 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 137 L C 2.150 179.110 176.870 0.150 0.000 1.073 137 L CA 1.591 56.502 54.840 0.119 0.000 0.745 137 L CB -0.640 41.523 42.059 0.174 0.000 0.894 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.634 120.604 119.950 0.033 0.000 2.095 138 F HA -0.232 4.295 4.527 0.001 0.000 0.298 138 F C 2.532 178.278 175.800 -0.091 0.000 1.104 138 F CA 1.882 59.838 58.000 -0.074 0.000 1.232 138 F CB -0.394 38.555 39.000 -0.085 0.000 0.987 138 F HN 0.038 nan 8.300 nan 0.000 0.475 139 R N 0.346 120.713 120.500 -0.222 0.000 2.096 139 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 139 R C 2.383 178.509 176.300 -0.290 0.000 1.127 139 R CA 1.603 57.502 56.100 -0.335 0.000 0.968 139 R CB -0.530 29.705 30.300 -0.110 0.000 0.861 139 R HN 0.350 nan 8.270 nan 0.000 0.440 140 K N 0.888 121.193 120.400 -0.158 0.000 2.026 140 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 140 K C 1.314 177.834 176.600 -0.133 0.000 1.048 140 K CA 1.866 58.086 56.287 -0.113 0.000 0.929 140 K CB 0.059 32.532 32.500 -0.044 0.000 0.713 140 K HN -0.008 nan 8.250 nan 0.000 0.439 141 D N 0.820 121.143 120.400 -0.128 0.000 2.117 141 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 141 D C 1.919 178.094 176.300 -0.208 0.000 0.982 141 D CA 0.796 54.737 54.000 -0.098 0.000 0.828 141 D CB -0.045 40.779 40.800 0.040 0.000 0.967 141 D HN 0.187 nan 8.370 nan 0.000 0.464 142 I N 1.131 121.445 120.570 -0.427 0.000 2.226 142 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 142 I C 2.385 178.218 176.117 -0.474 0.000 1.100 142 I CA 0.697 61.688 61.300 -0.516 0.000 1.374 142 I CB -1.044 36.445 38.000 -0.851 0.000 1.057 142 I HN -0.107 nan 8.210 nan 0.000 0.413 143 A N 0.965 123.531 122.820 -0.423 0.000 1.883 143 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 143 A C 2.578 180.112 177.584 -0.084 0.000 1.186 143 A CA 2.131 54.001 52.037 -0.279 0.000 0.624 143 A CB -0.800 18.081 19.000 -0.198 0.000 0.822 143 A HN 0.423 nan 8.150 nan 0.000 0.444 144 A N -0.739 122.036 122.820 -0.075 0.000 1.933 144 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 144 A C 2.048 179.650 177.584 0.031 0.000 1.175 144 A CA 2.191 54.219 52.037 -0.015 0.000 0.628 144 A CB -0.341 18.648 19.000 -0.019 0.000 0.814 144 A HN 0.368 nan 8.150 nan 0.000 0.444 145 K N -1.123 119.295 120.400 0.030 0.000 2.097 145 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 145 K C 1.700 178.422 176.600 0.203 0.000 1.050 145 K CA 0.997 57.338 56.287 0.091 0.000 0.938 145 K CB -0.625 31.919 32.500 0.073 0.000 0.718 145 K HN 0.531 nan 8.250 nan 0.000 0.442 146 Y N 1.362 121.674 120.300 0.021 0.000 2.128 146 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 146 Y C 2.225 178.162 175.900 0.062 0.000 1.154 146 Y CA 1.194 59.344 58.100 0.084 0.000 1.149 146 Y CB -0.543 37.980 38.460 0.104 0.000 0.976 146 Y HN 0.077 nan 8.280 nan 0.000 0.505 147 K N 0.386 120.896 120.400 0.183 0.000 2.063 147 K HA -0.219 4.100 4.320 -0.000 0.000 0.208 147 K C 1.894 178.532 176.600 0.063 0.000 1.048 147 K CA 1.907 58.243 56.287 0.083 0.000 0.928 147 K CB -0.129 32.398 32.500 0.045 0.000 0.713 147 K HN 0.363 nan 8.250 nan 0.000 0.442 148 E N 0.322 120.562 120.200 0.067 0.000 2.150 148 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 148 E C 1.845 178.472 176.600 0.045 0.000 0.985 148 E CA 0.965 57.393 56.400 0.048 0.000 0.814 148 E CB 0.033 29.761 29.700 0.046 0.000 0.752 148 E HN 0.316 nan 8.360 nan 0.000 0.466 149 L N -0.691 120.569 121.223 0.061 0.000 2.478 149 L HA 0.074 4.414 4.340 -0.000 0.000 0.223 149 L C 1.347 178.233 176.870 0.027 0.000 1.140 149 L CA 0.512 55.374 54.840 0.037 0.000 0.842 149 L CB 0.008 42.086 42.059 0.033 0.000 0.953 149 L HN 0.324 nan 8.230 nan 0.000 0.452 150 G N -1.280 107.547 108.800 0.044 0.000 2.130 150 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.216 150 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.216 150 G C 0.143 175.084 174.900 0.069 0.000 0.999 150 G CA 0.336 45.458 45.100 0.037 0.000 0.686 150 G HN 0.319 nan 8.290 nan 0.000 0.515 151 Y N -0.197 120.045 120.300 -0.097 0.000 2.687 151 Y HA 0.485 5.037 4.550 0.003 0.000 0.246 151 Y C 1.127 176.978 175.900 -0.081 0.000 1.061 151 Y CA 1.274 59.282 58.100 -0.154 0.000 1.400 151 Y CB 0.292 38.544 38.460 -0.347 0.000 1.325 151 Y HN 0.263 nan 8.280 nan 0.000 0.498 152 Q N 1.749 121.449 119.800 -0.167 0.000 2.436 152 Q HA -0.116 4.224 4.340 -0.000 0.000 0.362 152 Q C -0.153 175.527 176.000 -0.535 0.000 1.423 152 Q CA 0.910 56.644 55.803 -0.115 0.000 1.014 152 Q CB -1.417 27.279 28.738 -0.069 0.000 1.177 152 Q HN 0.809 nan 8.270 nan 0.000 0.324 153 G N 0.000 108.384 108.800 -0.693 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.676 45.100 -0.706 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925