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 2spm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL 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 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 V N 1.871 121.775 119.914 -0.015 0.000 2.686 1 V HA 0.575 4.694 4.120 -0.001 0.000 0.306 1 V C -0.888 175.183 176.094 -0.039 0.000 1.065 1 V CA -0.601 61.701 62.300 0.004 0.000 0.894 1 V CB 2.007 33.838 31.823 0.015 0.000 1.004 1 V HN 0.749 nan 8.190 nan 0.000 0.424 2 L N 3.455 124.642 121.223 -0.060 0.000 2.357 2 L HA 0.591 4.930 4.340 -0.001 0.000 0.273 2 L C 0.892 177.706 176.870 -0.093 0.000 1.080 2 L CA 0.551 55.223 54.840 -0.280 0.000 0.803 2 L CB 1.855 43.337 42.059 -0.961 0.000 1.174 2 L HN 0.910 nan 8.230 nan 0.000 0.443 3 S N 0.319 115.956 115.700 -0.106 0.000 2.614 3 S HA 0.160 4.629 4.470 -0.001 0.000 0.265 3 S C 0.919 175.572 174.600 0.087 0.000 1.303 3 S CA -0.330 57.877 58.200 0.012 0.000 1.000 3 S CB 1.046 64.235 63.200 -0.018 0.000 0.935 3 S HN 0.629 nan 8.310 nan 0.000 0.551 4 E N 1.685 121.985 120.200 0.167 0.000 2.110 4 E HA -0.017 4.332 4.350 -0.001 0.000 0.193 4 E C 2.024 178.719 176.600 0.158 0.000 0.988 4 E CA 1.910 58.451 56.400 0.234 0.000 0.804 4 E CB -1.167 28.619 29.700 0.144 0.000 0.745 4 E HN 0.861 nan 8.360 nan 0.000 0.458 5 G N 0.141 108.982 108.800 0.069 0.000 2.432 5 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 5 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 5 G C 1.456 176.359 174.900 0.005 0.000 1.135 5 G CA 0.845 45.964 45.100 0.032 0.000 0.767 5 G HN 0.360 nan 8.290 nan 0.000 0.550 6 E N -0.423 119.742 120.200 -0.059 0.000 2.047 6 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 6 E C 2.206 178.719 176.600 -0.145 0.000 0.987 6 E CA 0.694 56.996 56.400 -0.163 0.000 0.799 6 E CB -0.195 29.316 29.700 -0.315 0.000 0.752 6 E HN 0.697 nan 8.360 nan 0.000 0.449 7 W N 1.655 122.963 121.300 0.013 0.000 2.338 7 W HA -0.209 4.451 4.660 -0.001 0.000 0.304 7 W C 2.494 179.035 176.519 0.037 0.000 1.212 7 W CA 0.842 58.199 57.345 0.019 0.000 1.264 7 W CB -0.119 29.349 29.460 0.013 0.000 1.142 7 W HN 0.124 nan 8.180 nan 0.000 0.512 8 Q N 0.190 120.136 119.800 0.244 0.000 2.096 8 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 8 Q C 2.168 178.267 176.000 0.164 0.000 0.982 8 Q CA 1.743 57.648 55.803 0.171 0.000 0.850 8 Q CB -0.713 28.081 28.738 0.094 0.000 0.901 8 Q HN 0.418 nan 8.270 nan 0.000 0.422 9 L N -0.214 121.080 121.223 0.118 0.000 2.042 9 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 9 L C 2.384 179.374 176.870 0.200 0.000 1.076 9 L CA 0.845 55.760 54.840 0.125 0.000 0.749 9 L CB -0.598 41.490 42.059 0.048 0.000 0.893 9 L HN 0.099 nan 8.230 nan 0.000 0.432 10 V N 0.185 120.208 119.914 0.182 0.000 2.237 10 V HA -0.297 3.822 4.120 -0.001 0.000 0.245 10 V C 2.333 178.596 176.094 0.283 0.000 1.046 10 V CA 1.860 64.295 62.300 0.225 0.000 1.007 10 V CB -0.406 31.535 31.823 0.197 0.000 0.638 10 V HN 0.346 nan 8.190 nan 0.000 0.445 11 L N -0.758 120.634 121.223 0.282 0.000 2.275 11 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 11 L C 2.503 179.529 176.870 0.261 0.000 1.119 11 L CA 1.395 56.395 54.840 0.266 0.000 0.790 11 L CB -0.743 41.442 42.059 0.210 0.000 0.919 11 L HN 0.480 nan 8.230 nan 0.000 0.443 12 H N 0.491 119.647 119.070 0.143 0.000 2.299 12 H HA -0.135 4.420 4.556 -0.001 0.000 0.302 12 H C 2.074 177.440 175.328 0.064 0.000 1.078 12 H CA 2.108 58.210 56.048 0.090 0.000 1.323 12 H CB -0.086 29.722 29.762 0.077 0.000 1.381 12 H HN 0.119 nan 8.280 nan 0.000 0.498 13 V N -1.614 118.355 119.914 0.091 0.000 2.515 13 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 13 V C 2.458 178.463 176.094 -0.148 0.000 1.058 13 V CA 1.709 63.963 62.300 -0.077 0.000 1.064 13 V CB -1.153 30.713 31.823 0.071 0.000 0.675 13 V HN 0.543 nan 8.190 nan 0.000 0.461 14 W N 1.328 122.550 121.300 -0.130 0.000 2.374 14 W HA -0.137 4.523 4.660 -0.001 0.000 0.288 14 W C 2.538 178.943 176.519 -0.190 0.000 1.218 14 W CA 1.952 59.204 57.345 -0.156 0.000 1.245 14 W CB -0.096 29.330 29.460 -0.057 0.000 1.126 14 W HN 0.406 nan 8.180 nan 0.000 0.545 15 A N 0.877 123.653 122.820 -0.073 0.000 1.948 15 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 15 A C 1.977 179.394 177.584 -0.279 0.000 1.177 15 A CA 1.830 53.785 52.037 -0.137 0.000 0.636 15 A CB -0.573 18.382 19.000 -0.076 0.000 0.815 15 A HN 0.104 nan 8.150 nan 0.000 0.449 16 K N -0.430 119.731 120.400 -0.399 0.000 2.044 16 K HA 0.019 4.339 4.320 -0.001 0.000 0.204 16 K C 2.005 178.308 176.600 -0.495 0.000 1.049 16 K CA 1.172 57.211 56.287 -0.414 0.000 0.945 16 K CB -1.219 30.917 32.500 -0.608 0.000 0.724 16 K HN 0.323 nan 8.250 nan 0.000 0.440 17 V N 2.385 121.799 119.914 -0.833 0.000 2.317 17 V HA -0.250 3.869 4.120 -0.001 0.000 0.251 17 V C 2.046 177.629 176.094 -0.851 0.000 1.065 17 V CA 1.860 63.412 62.300 -1.247 0.000 1.049 17 V CB -0.526 30.354 31.823 -1.571 0.000 0.651 17 V HN 0.405 nan 8.190 nan 0.000 0.450 18 E N -0.182 119.608 120.200 -0.684 0.000 2.401 18 E HA -0.124 4.225 4.350 -0.001 0.000 0.199 18 E C 2.158 178.634 176.600 -0.208 0.000 1.023 18 E CA 0.837 57.005 56.400 -0.387 0.000 0.859 18 E CB -0.214 29.326 29.700 -0.266 0.000 0.780 18 E HN 0.656 nan 8.360 nan 0.000 0.523 19 A N 1.250 123.960 122.820 -0.183 0.000 2.014 19 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 19 A C 1.028 178.591 177.584 -0.035 0.000 1.163 19 A CA 1.008 52.998 52.037 -0.079 0.000 0.652 19 A CB 0.323 19.298 19.000 -0.042 0.000 0.808 19 A HN 0.096 nan 8.150 nan 0.000 0.449 20 D N -1.321 119.068 120.400 -0.018 0.000 2.714 20 D HA 0.314 4.953 4.640 -0.001 0.000 0.264 20 D C 0.643 176.994 176.300 0.086 0.000 1.231 20 D CA -0.243 53.791 54.000 0.057 0.000 0.802 20 D CB 0.403 41.271 40.800 0.113 0.000 1.319 20 D HN -0.117 nan 8.370 nan 0.000 0.528 21 V N 1.594 121.494 119.914 -0.024 0.000 2.343 21 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 21 V C 2.580 178.693 176.094 0.032 0.000 1.051 21 V CA 2.156 64.430 62.300 -0.043 0.000 1.036 21 V CB -0.678 31.115 31.823 -0.049 0.000 0.654 21 V HN 0.553 nan 8.190 nan 0.000 0.451 22 A N 0.659 123.495 122.820 0.027 0.000 1.877 22 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 22 A C 2.443 180.041 177.584 0.022 0.000 1.186 22 A CA 1.997 54.048 52.037 0.024 0.000 0.620 22 A CB -1.324 17.683 19.000 0.011 0.000 0.822 22 A HN 0.516 nan 8.150 nan 0.000 0.443 23 G N -1.001 107.807 108.800 0.013 0.000 2.459 23 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 23 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 23 G C 1.386 176.251 174.900 -0.060 0.000 1.183 23 G CA 1.425 46.496 45.100 -0.048 0.000 0.776 23 G HN 0.694 nan 8.290 nan 0.000 0.552 24 H N 0.167 119.193 119.070 -0.073 0.000 2.389 24 H HA 0.059 4.614 4.556 -0.001 0.000 0.299 24 H C 2.802 178.102 175.328 -0.048 0.000 1.081 24 H CA 1.165 57.163 56.048 -0.084 0.000 1.345 24 H CB -0.384 29.293 29.762 -0.143 0.000 1.393 24 H HN 0.366 nan 8.280 nan 0.000 0.520 25 G N 0.080 108.947 108.800 0.111 0.000 2.446 25 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 25 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 25 G C 1.614 176.603 174.900 0.148 0.000 1.168 25 G CA 0.881 46.064 45.100 0.139 0.000 0.771 25 G HN 0.393 nan 8.290 nan 0.000 0.551 26 Q N -0.178 119.659 119.800 0.061 0.000 2.020 26 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 26 Q C 2.249 178.246 176.000 -0.006 0.000 0.982 26 Q CA 1.716 57.529 55.803 0.017 0.000 0.838 26 Q CB -0.053 28.671 28.738 -0.024 0.000 0.899 26 Q HN 0.347 nan 8.270 nan 0.000 0.423 27 D N 0.084 120.462 120.400 -0.037 0.000 2.117 27 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 27 D C 1.816 178.077 176.300 -0.065 0.000 0.987 27 D CA 1.032 54.997 54.000 -0.058 0.000 0.829 27 D CB -0.180 40.564 40.800 -0.093 0.000 0.961 27 D HN 0.311 nan 8.370 nan 0.000 0.460 28 I N -0.109 120.418 120.570 -0.070 0.000 2.142 28 I HA -0.280 3.889 4.170 -0.001 0.000 0.240 28 I C 2.123 178.033 176.117 -0.345 0.000 1.078 28 I CA 0.923 62.116 61.300 -0.178 0.000 1.343 28 I CB -0.207 37.683 38.000 -0.183 0.000 1.046 28 I HN -0.099 nan 8.210 nan 0.000 0.405 29 F N 0.598 120.382 119.950 -0.276 0.000 2.186 29 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 29 F C 2.341 177.778 175.800 -0.605 0.000 1.090 29 F CA 1.454 59.087 58.000 -0.610 0.000 1.307 29 F CB -0.423 38.206 39.000 -0.618 0.000 1.019 29 F HN -0.045 nan 8.300 nan 0.000 0.489 30 I N -0.570 119.925 120.570 -0.125 0.000 2.286 30 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 30 I C 2.570 178.643 176.117 -0.074 0.000 1.115 30 I CA 1.089 62.363 61.300 -0.043 0.000 1.392 30 I CB -0.320 37.668 38.000 -0.019 0.000 1.065 30 I HN 0.010 nan 8.210 nan 0.000 0.418 31 R N 1.500 121.924 120.500 -0.126 0.000 2.070 31 R HA -0.202 4.138 4.340 -0.001 0.000 0.233 31 R C 2.191 178.411 176.300 -0.133 0.000 1.137 31 R CA 1.700 57.715 56.100 -0.143 0.000 0.945 31 R CB -0.923 29.289 30.300 -0.146 0.000 0.845 31 R HN 0.250 nan 8.270 nan 0.000 0.430 32 L N -0.220 120.891 121.223 -0.188 0.000 2.012 32 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 32 L C 1.847 178.755 176.870 0.064 0.000 1.073 32 L CA 1.841 56.613 54.840 -0.113 0.000 0.748 32 L CB -0.607 41.242 42.059 -0.349 0.000 0.891 32 L HN 0.177 nan 8.230 nan 0.000 0.431 33 F N 0.010 119.969 119.950 0.015 0.000 2.259 33 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 33 F C 2.363 178.135 175.800 -0.046 0.000 1.088 33 F CA 0.859 58.864 58.000 0.008 0.000 1.358 33 F CB -0.993 38.013 39.000 0.009 0.000 1.040 33 F HN 0.113 nan 8.300 nan 0.000 0.505 34 K N -0.214 120.252 120.400 0.109 0.000 2.031 34 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 34 K C 2.183 178.722 176.600 -0.101 0.000 1.049 34 K CA 1.598 57.879 56.287 -0.010 0.000 0.939 34 K CB -0.420 32.052 32.500 -0.046 0.000 0.717 34 K HN 0.080 nan 8.250 nan 0.000 0.438 35 S N -0.150 115.440 115.700 -0.184 0.000 2.414 35 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 35 S C 0.437 174.627 174.600 -0.683 0.000 1.022 35 S CA 0.670 58.609 58.200 -0.435 0.000 0.958 35 S CB 0.012 62.922 63.200 -0.484 0.000 0.797 35 S HN 0.305 nan 8.310 nan 0.000 0.493 36 H N -0.401 118.564 119.070 -0.175 0.000 2.429 36 H HA 0.242 4.797 4.556 -0.001 0.000 0.231 36 H C -2.439 172.843 175.328 -0.077 0.000 1.416 36 H CA -1.533 54.361 56.048 -0.258 0.000 1.443 36 H CB 0.890 30.311 29.762 -0.569 0.000 1.591 36 H HN 0.137 nan 8.280 nan 0.000 0.507 37 P HA -0.208 nan 4.420 nan 0.000 0.218 37 P C 1.780 179.113 177.300 0.056 0.000 1.146 37 P CA 1.155 64.282 63.100 0.045 0.000 0.813 37 P CB 0.411 32.113 31.700 0.004 0.000 0.778 38 E N -0.183 120.055 120.200 0.063 0.000 2.265 38 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 38 E C 1.419 178.062 176.600 0.071 0.000 0.996 38 E CA 1.986 58.442 56.400 0.093 0.000 0.832 38 E CB -1.593 28.203 29.700 0.159 0.000 0.756 38 E HN 0.324 nan 8.360 nan 0.000 0.491 39 T N -0.288 114.269 114.554 0.005 0.000 2.951 39 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 39 T C 1.996 176.919 174.700 0.373 0.000 1.073 39 T CA 0.837 62.970 62.100 0.055 0.000 1.134 39 T CB -0.404 68.556 68.868 0.154 0.000 0.884 39 T HN 0.133 nan 8.240 nan 0.000 0.479 40 L N 1.623 122.957 121.223 0.186 0.000 2.127 40 L HA -0.012 4.327 4.340 -0.001 0.000 0.211 40 L C 2.356 179.290 176.870 0.107 0.000 1.089 40 L CA 1.695 56.456 54.840 -0.131 0.000 0.757 40 L CB -0.716 41.018 42.059 -0.543 0.000 0.899 40 L HN 0.307 nan 8.230 nan 0.000 0.434 41 E N -0.742 119.535 120.200 0.127 0.000 2.204 41 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 41 E C 1.693 178.379 176.600 0.144 0.000 0.990 41 E CA 0.633 57.108 56.400 0.124 0.000 0.821 41 E CB -0.030 29.745 29.700 0.125 0.000 0.750 41 E HN 0.409 nan 8.360 nan 0.000 0.477 42 K N 0.184 120.697 120.400 0.188 0.000 2.365 42 K HA -0.024 4.295 4.320 -0.001 0.000 0.199 42 K C 0.086 176.599 176.600 -0.144 0.000 1.045 42 K CA 0.518 56.827 56.287 0.037 0.000 0.962 42 K CB 0.021 32.551 32.500 0.050 0.000 0.759 42 K HN 0.073 nan 8.250 nan 0.000 0.469 43 F N 1.543 121.525 119.950 0.053 0.000 2.300 43 F HA 0.149 4.675 4.527 -0.001 0.000 0.364 43 F C 0.972 176.704 175.800 -0.113 0.000 1.090 43 F CA -0.859 57.120 58.000 -0.035 0.000 1.200 43 F CB 0.872 39.922 39.000 0.083 0.000 1.493 43 F HN -0.167 nan 8.300 nan 0.000 0.518 44 D N 0.831 121.230 120.400 -0.001 0.000 2.172 44 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 44 D C 2.314 178.564 176.300 -0.085 0.000 0.999 44 D CA 1.323 55.304 54.000 -0.032 0.000 0.856 44 D CB -0.015 40.751 40.800 -0.058 0.000 0.934 44 D HN 0.430 nan 8.370 nan 0.000 0.453 45 R N -0.888 119.465 120.500 -0.246 0.000 2.120 45 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 45 R C 1.036 177.091 176.300 -0.408 0.000 1.123 45 R CA 1.047 56.857 56.100 -0.484 0.000 0.975 45 R CB -0.015 29.702 30.300 -0.972 0.000 0.866 45 R HN 0.164 nan 8.270 nan 0.000 0.446 46 F N -0.889 119.118 119.950 0.094 0.000 2.682 46 F HA 0.309 4.835 4.527 -0.002 0.000 0.308 46 F C 1.451 177.176 175.800 -0.125 0.000 1.093 46 F CA -0.433 57.534 58.000 -0.055 0.000 1.244 46 F CB 0.180 39.013 39.000 -0.278 0.000 1.052 46 F HN -0.199 nan 8.300 nan 0.000 0.573 47 K N 0.482 120.963 120.400 0.135 0.000 2.152 47 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 47 K C 2.070 178.699 176.600 0.050 0.000 1.048 47 K CA 1.591 57.912 56.287 0.056 0.000 0.933 47 K CB -0.288 32.259 32.500 0.080 0.000 0.721 47 K HN 0.427 nan 8.250 nan 0.000 0.447 48 H N -0.032 119.034 119.070 -0.007 0.000 2.546 48 H HA 0.015 4.570 4.556 -0.001 0.000 0.277 48 H C 0.234 175.558 175.328 -0.005 0.000 1.004 48 H CA 0.177 56.222 56.048 -0.005 0.000 1.231 48 H CB -0.608 29.155 29.762 0.001 0.000 1.382 48 H HN 0.058 nan 8.280 nan 0.000 0.580 49 L N 2.013 122.923 121.223 -0.521 0.000 2.433 49 L HA 0.099 4.438 4.340 -0.001 0.000 0.275 49 L C 1.143 177.902 176.870 -0.185 0.000 1.128 49 L CA 0.057 54.660 54.840 -0.394 0.000 0.875 49 L CB 0.928 42.752 42.059 -0.392 0.000 1.171 49 L HN 0.106 nan 8.230 nan 0.000 0.463 50 K N 0.897 121.230 120.400 -0.111 0.000 2.335 50 K HA 0.086 4.406 4.320 -0.001 0.000 0.195 50 K C 0.698 177.268 176.600 -0.050 0.000 1.058 50 K CA 0.448 56.698 56.287 -0.062 0.000 0.988 50 K CB 0.613 33.095 32.500 -0.030 0.000 0.880 50 K HN 0.785 nan 8.250 nan 0.000 0.513 51 T N -2.659 111.865 114.554 -0.049 0.000 2.888 51 T HA 0.192 4.541 4.350 -0.001 0.000 0.288 51 T C 0.813 175.494 174.700 -0.031 0.000 1.063 51 T CA -0.878 61.202 62.100 -0.033 0.000 1.010 51 T CB 2.154 71.007 68.868 -0.025 0.000 1.214 51 T HN 0.068 nan 8.240 nan 0.000 0.533 52 E N 0.135 120.323 120.200 -0.020 0.000 2.150 52 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 52 E C 2.158 178.745 176.600 -0.022 0.000 0.985 52 E CA 1.087 57.478 56.400 -0.016 0.000 0.814 52 E CB -0.506 29.185 29.700 -0.015 0.000 0.752 52 E HN 0.742 nan 8.360 nan 0.000 0.466 53 A N 1.305 124.112 122.820 -0.022 0.000 1.902 53 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 53 A C 1.923 179.492 177.584 -0.025 0.000 1.181 53 A CA 1.687 53.711 52.037 -0.021 0.000 0.623 53 A CB -0.479 18.510 19.000 -0.017 0.000 0.818 53 A HN 0.351 nan 8.150 nan 0.000 0.443 54 E N -0.771 119.410 120.200 -0.032 0.000 2.150 54 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 54 E C 2.063 178.629 176.600 -0.057 0.000 0.985 54 E CA 1.165 57.540 56.400 -0.041 0.000 0.814 54 E CB -0.250 29.414 29.700 -0.060 0.000 0.752 54 E HN 0.663 nan 8.360 nan 0.000 0.466 55 M N 0.604 120.169 119.600 -0.059 0.000 2.099 55 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 55 M C 2.094 178.359 176.300 -0.059 0.000 1.067 55 M CA 1.487 56.748 55.300 -0.064 0.000 1.124 55 M CB -0.108 32.485 32.600 -0.011 0.000 1.353 55 M HN -0.082 nan 8.290 nan 0.000 0.410 56 K N 0.039 120.415 120.400 -0.040 0.000 2.211 56 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 56 K C 1.691 178.272 176.600 -0.032 0.000 1.050 56 K CA 1.189 57.454 56.287 -0.037 0.000 0.945 56 K CB -0.087 32.395 32.500 -0.030 0.000 0.732 56 K HN 0.279 nan 8.250 nan 0.000 0.451 57 A N 0.774 123.579 122.820 -0.026 0.000 2.275 57 A HA 0.033 4.352 4.320 -0.001 0.000 0.212 57 A C 0.846 178.428 177.584 -0.004 0.000 1.201 57 A CA -0.051 51.979 52.037 -0.012 0.000 0.843 57 A CB 0.220 19.216 19.000 -0.006 0.000 0.873 57 A HN 0.112 nan 8.150 nan 0.000 0.492 58 S N 0.033 115.722 115.700 -0.017 0.000 2.422 58 S HA 0.236 4.706 4.470 -0.001 0.000 0.283 58 S C 0.814 175.415 174.600 0.001 0.000 1.163 58 S CA -0.262 57.940 58.200 0.004 0.000 1.054 58 S CB 0.771 63.957 63.200 -0.023 0.000 0.967 58 S HN 0.411 nan 8.310 nan 0.000 0.499 59 E N 3.680 123.899 120.200 0.032 0.000 2.208 59 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 59 E C 1.197 177.832 176.600 0.058 0.000 0.988 59 E CA 1.198 57.617 56.400 0.033 0.000 0.828 59 E CB -0.018 29.706 29.700 0.040 0.000 0.763 59 E HN 0.826 nan 8.360 nan 0.000 0.478 60 D N -0.952 119.513 120.400 0.109 0.000 2.117 60 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 60 D C 1.688 178.100 176.300 0.187 0.000 0.982 60 D CA 0.700 54.825 54.000 0.209 0.000 0.828 60 D CB -0.001 41.003 40.800 0.339 0.000 0.967 60 D HN 0.202 nan 8.370 nan 0.000 0.464 61 L N 0.690 121.869 121.223 -0.074 0.000 2.156 61 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 61 L C 1.951 178.669 176.870 -0.253 0.000 1.095 61 L CA 1.640 56.148 54.840 -0.554 0.000 0.770 61 L CB -0.468 41.158 42.059 -0.721 0.000 0.914 61 L HN -0.117 nan 8.230 nan 0.000 0.439 62 K N -0.437 119.897 120.400 -0.110 0.000 2.097 62 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 62 K C 2.053 178.649 176.600 -0.006 0.000 1.049 62 K CA 1.441 57.698 56.287 -0.050 0.000 0.933 62 K CB -0.015 32.473 32.500 -0.020 0.000 0.717 62 K HN 0.317 nan 8.250 nan 0.000 0.442 63 K N -0.834 119.587 120.400 0.035 0.000 2.097 63 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 63 K C 2.142 178.799 176.600 0.096 0.000 1.050 63 K CA 1.499 57.830 56.287 0.072 0.000 0.938 63 K CB -0.228 32.337 32.500 0.109 0.000 0.718 63 K HN 0.303 nan 8.250 nan 0.000 0.442 64 H N 0.190 119.265 119.070 0.008 0.000 2.428 64 H HA 0.007 4.562 4.556 -0.001 0.000 0.296 64 H C 1.912 177.219 175.328 -0.036 0.000 1.062 64 H CA 1.594 57.649 56.048 0.011 0.000 1.350 64 H CB -0.235 29.540 29.762 0.021 0.000 1.403 64 H HN 0.221 nan 8.280 nan 0.000 0.533 65 G N -0.379 108.343 108.800 -0.130 0.000 2.422 65 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 65 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 65 G C 1.726 176.656 174.900 0.049 0.000 1.140 65 G CA 0.901 46.020 45.100 0.032 0.000 0.775 65 G HN 0.368 nan 8.290 nan 0.000 0.545 66 V N 0.709 120.634 119.914 0.019 0.000 2.453 66 V HA -0.123 3.996 4.120 -0.001 0.000 0.247 66 V C 3.103 179.216 176.094 0.032 0.000 1.048 66 V CA 2.199 64.520 62.300 0.034 0.000 1.049 66 V CB -0.553 31.289 31.823 0.031 0.000 0.672 66 V HN 0.348 nan 8.190 nan 0.000 0.457 67 T N -0.060 114.492 114.554 -0.003 0.000 2.708 67 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 67 T C 1.962 176.663 174.700 0.003 0.000 1.037 67 T CA 1.659 63.760 62.100 0.002 0.000 1.146 67 T CB -0.140 68.723 68.868 -0.008 0.000 0.865 67 T HN 0.252 nan 8.240 nan 0.000 0.435 68 V N 1.505 121.386 119.914 -0.055 0.000 2.261 68 V HA -0.108 4.012 4.120 -0.001 0.000 0.246 68 V C 2.501 178.659 176.094 0.106 0.000 1.047 68 V CA 1.539 63.871 62.300 0.053 0.000 1.015 68 V CB -0.590 31.338 31.823 0.176 0.000 0.642 68 V HN 0.436 nan 8.190 nan 0.000 0.446 69 L N -0.524 120.783 121.223 0.140 0.000 2.141 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 69 L C 2.602 179.618 176.870 0.245 0.000 1.094 69 L CA 1.699 56.680 54.840 0.235 0.000 0.763 69 L CB -0.900 41.272 42.059 0.189 0.000 0.908 69 L HN 0.399 nan 8.230 nan 0.000 0.437 70 T N 0.080 114.726 114.554 0.154 0.000 2.708 70 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 70 T C 2.027 176.780 174.700 0.089 0.000 1.037 70 T CA 1.436 63.613 62.100 0.127 0.000 1.146 70 T CB -0.220 68.699 68.868 0.084 0.000 0.865 70 T HN 0.447 nan 8.240 nan 0.000 0.435 71 A N 1.108 123.966 122.820 0.063 0.000 1.902 71 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 71 A C 2.258 179.817 177.584 -0.041 0.000 1.181 71 A CA 1.372 53.427 52.037 0.030 0.000 0.623 71 A CB -0.781 18.251 19.000 0.053 0.000 0.818 71 A HN 0.412 nan 8.150 nan 0.000 0.443 72 L N -0.083 121.090 121.223 -0.083 0.000 2.109 72 L HA 0.078 4.417 4.340 -0.001 0.000 0.207 72 L C 2.355 178.981 176.870 -0.407 0.000 1.086 72 L CA 2.115 56.785 54.840 -0.283 0.000 0.760 72 L CB -0.961 40.928 42.059 -0.284 0.000 0.910 72 L HN 0.284 nan 8.230 nan 0.000 0.437 73 G N -0.806 107.853 108.800 -0.234 0.000 2.421 73 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 73 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 73 G C 1.602 176.378 174.900 -0.206 0.000 1.171 73 G CA 0.768 45.685 45.100 -0.304 0.000 0.775 73 G HN 0.607 nan 8.290 nan 0.000 0.543 74 A N 0.468 123.239 122.820 -0.082 0.000 1.972 74 A HA 0.081 4.401 4.320 -0.001 0.000 0.219 74 A C 2.391 179.928 177.584 -0.078 0.000 1.169 74 A CA 1.213 53.219 52.037 -0.051 0.000 0.635 74 A CB -0.284 18.713 19.000 -0.005 0.000 0.810 74 A HN 0.407 nan 8.150 nan 0.000 0.446 75 I N -0.535 119.967 120.570 -0.113 0.000 2.233 75 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 75 I C 2.287 178.349 176.117 -0.092 0.000 1.093 75 I CA 0.904 62.163 61.300 -0.068 0.000 1.380 75 I CB -0.303 37.628 38.000 -0.115 0.000 1.067 75 I HN 0.266 nan 8.210 nan 0.000 0.413 76 L N 0.582 121.667 121.223 -0.230 0.000 2.083 76 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 76 L C 2.387 179.108 176.870 -0.248 0.000 1.083 76 L CA 1.447 56.171 54.840 -0.194 0.000 0.752 76 L CB -0.568 41.227 42.059 -0.440 0.000 0.899 76 L HN 0.210 nan 8.230 nan 0.000 0.433 77 K N -0.242 120.024 120.400 -0.224 0.000 2.283 77 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 77 K C 1.782 178.247 176.600 -0.226 0.000 1.048 77 K CA 0.605 56.782 56.287 -0.184 0.000 0.948 77 K CB 0.062 32.503 32.500 -0.098 0.000 0.742 77 K HN 0.072 nan 8.250 nan 0.000 0.458 78 K N 1.071 121.344 120.400 -0.213 0.000 2.504 78 K HA -0.014 4.305 4.320 -0.001 0.000 0.195 78 K C -0.021 176.360 176.600 -0.365 0.000 1.036 78 K CA 0.457 56.634 56.287 -0.184 0.000 0.984 78 K CB -0.032 32.430 32.500 -0.063 0.000 0.788 78 K HN 0.110 nan 8.250 nan 0.000 0.488 79 K N -0.030 119.883 120.400 -0.811 0.000 3.278 79 K HA -0.261 4.059 4.320 -0.001 0.000 0.270 79 K C 0.667 176.662 176.600 -1.008 0.000 0.955 79 K CA 0.321 55.527 56.287 -1.802 0.000 0.723 79 K CB -1.931 29.698 32.500 -1.451 0.000 1.382 79 K HN 0.493 nan 8.250 nan 0.000 0.461 80 G N -0.506 107.953 108.800 -0.568 0.000 2.213 80 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.236 80 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.236 80 G C -0.149 174.255 174.900 -0.827 0.000 0.991 80 G CA 0.299 45.123 45.100 -0.460 0.000 0.629 80 G HN 0.610 nan 8.290 nan 0.000 0.517 81 H N 1.047 119.869 119.070 -0.413 0.000 2.588 81 H HA 0.469 5.024 4.556 -0.000 0.000 0.223 81 H C 1.203 176.418 175.328 -0.189 0.000 1.804 81 H CA 0.227 56.111 56.048 -0.274 0.000 1.269 81 H CB -0.305 29.346 29.762 -0.184 0.000 1.670 81 H HN 0.746 nan 8.280 nan 0.000 0.539 82 H N -0.698 118.389 119.070 0.030 0.000 2.662 82 H HA 0.139 4.694 4.556 -0.002 0.000 0.268 82 H C 0.344 175.695 175.328 0.038 0.000 1.152 82 H CA -0.202 55.863 56.048 0.029 0.000 1.072 82 H CB 0.485 30.265 29.762 0.032 0.000 1.660 82 H HN 0.311 nan 8.280 nan 0.000 0.584 83 E N 2.194 122.524 120.200 0.216 0.000 2.097 83 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 83 E C 2.369 179.040 176.600 0.119 0.000 1.000 83 E CA 1.645 58.146 56.400 0.168 0.000 0.804 83 E CB -0.149 29.605 29.700 0.090 0.000 0.740 83 E HN 0.596 nan 8.360 nan 0.000 0.454 84 A N 0.948 123.826 122.820 0.096 0.000 1.873 84 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 84 A C 1.973 179.602 177.584 0.076 0.000 1.186 84 A CA 1.484 53.564 52.037 0.071 0.000 0.616 84 A CB -0.432 18.600 19.000 0.054 0.000 0.823 84 A HN 0.131 nan 8.150 nan 0.000 0.442 85 E N -0.433 119.821 120.200 0.090 0.000 2.153 85 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 85 E C 1.715 178.362 176.600 0.079 0.000 0.988 85 E CA 0.654 57.103 56.400 0.081 0.000 0.811 85 E CB -0.266 29.484 29.700 0.083 0.000 0.746 85 E HN 0.451 nan 8.360 nan 0.000 0.466 86 L N 0.657 121.928 121.223 0.080 0.000 2.156 86 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 86 L C 1.774 178.674 176.870 0.050 0.000 1.095 86 L CA 1.531 56.396 54.840 0.042 0.000 0.770 86 L CB -0.162 41.895 42.059 -0.004 0.000 0.914 86 L HN -0.032 nan 8.230 nan 0.000 0.439 87 K N -0.202 120.235 120.400 0.062 0.000 2.020 87 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 87 K C -0.437 176.207 176.600 0.073 0.000 1.050 87 K CA 2.085 58.409 56.287 0.063 0.000 0.929 87 K CB -1.307 31.227 32.500 0.056 0.000 0.714 87 K HN 0.341 nan 8.250 nan 0.000 0.443 88 P HA -0.190 nan 4.420 nan 0.000 0.216 88 P C 1.543 178.919 177.300 0.127 0.000 1.153 88 P CA 1.295 64.448 63.100 0.089 0.000 0.848 88 P CB 0.031 31.781 31.700 0.083 0.000 0.787 89 L N -0.704 120.594 121.223 0.125 0.000 2.093 89 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 89 L C 2.514 179.493 176.870 0.181 0.000 1.085 89 L CA 1.658 56.587 54.840 0.149 0.000 0.755 89 L CB -0.806 41.297 42.059 0.073 0.000 0.904 89 L HN -0.054 nan 8.230 nan 0.000 0.435 90 A N -0.682 122.223 122.820 0.143 0.000 1.898 90 A HA -0.295 4.024 4.320 -0.001 0.000 0.216 90 A C 2.167 179.887 177.584 0.227 0.000 1.181 90 A CA 1.769 53.951 52.037 0.242 0.000 0.620 90 A CB -0.592 18.518 19.000 0.183 0.000 0.819 90 A HN 0.566 nan 8.150 nan 0.000 0.442 91 Q N 0.359 120.239 119.800 0.134 0.000 2.061 91 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 91 Q C 2.312 178.309 176.000 -0.005 0.000 0.984 91 Q CA 2.646 58.477 55.803 0.047 0.000 0.846 91 Q CB -0.207 28.549 28.738 0.030 0.000 0.902 91 Q HN 0.789 nan 8.270 nan 0.000 0.421 92 S N -0.725 115.012 115.700 0.061 0.000 2.371 92 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 92 S C 1.576 176.065 174.600 -0.184 0.000 1.029 92 S CA 1.222 59.358 58.200 -0.108 0.000 0.978 92 S CB -0.591 62.617 63.200 0.013 0.000 0.833 92 S HN 0.512 nan 8.310 nan 0.000 0.466 93 H N 1.986 121.088 119.070 0.054 0.000 2.457 93 H HA 0.391 4.946 4.556 -0.001 0.000 0.294 93 H C 2.368 177.569 175.328 -0.211 0.000 1.064 93 H CA 0.967 57.095 56.048 0.134 0.000 1.330 93 H CB -0.606 29.361 29.762 0.341 0.000 1.395 93 H HN 0.589 nan 8.280 nan 0.000 0.541 94 A N -0.639 121.997 122.820 -0.306 0.000 1.878 94 A HA -0.092 4.227 4.320 -0.001 0.000 0.213 94 A C 2.413 179.496 177.584 -0.834 0.000 1.192 94 A CA 1.781 53.209 52.037 -1.016 0.000 0.619 94 A CB -0.627 17.937 19.000 -0.726 0.000 0.837 94 A HN 0.447 nan 8.150 nan 0.000 0.446 95 T N -2.383 111.888 114.554 -0.471 0.000 3.044 95 T HA 0.042 4.392 4.350 -0.001 0.000 0.255 95 T C 1.907 176.405 174.700 -0.336 0.000 1.073 95 T CA 1.643 63.526 62.100 -0.361 0.000 1.125 95 T CB -0.068 68.664 68.868 -0.227 0.000 0.908 95 T HN 0.266 nan 8.240 nan 0.000 0.480 96 K N 0.258 120.407 120.400 -0.418 0.000 2.161 96 K HA 0.148 4.467 4.320 -0.001 0.000 0.205 96 K C 2.033 178.394 176.600 -0.398 0.000 1.035 96 K CA 1.209 57.226 56.287 -0.450 0.000 0.970 96 K CB -0.579 31.540 32.500 -0.635 0.000 0.866 96 K HN 0.352 nan 8.250 nan 0.000 0.461 97 H N 0.745 119.659 119.070 -0.261 0.000 2.497 97 H HA 0.222 4.777 4.556 -0.001 0.000 0.282 97 H C -0.134 175.044 175.328 -0.249 0.000 1.003 97 H CA 0.556 56.440 56.048 -0.273 0.000 1.307 97 H CB 0.125 29.651 29.762 -0.393 0.000 1.437 97 H HN 0.018 nan 8.280 nan 0.000 0.544 98 K N 0.718 120.966 120.400 -0.252 0.000 3.939 98 K HA -0.110 4.210 4.320 -0.001 0.000 0.281 98 K C -1.161 175.378 176.600 -0.102 0.000 0.981 98 K CA 0.150 56.215 56.287 -0.370 0.000 0.833 98 K CB -1.357 31.011 32.500 -0.221 0.000 1.501 98 K HN 0.187 nan 8.250 nan 0.000 0.445 99 I N 2.169 122.738 120.570 -0.002 0.000 2.307 99 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 99 I C -1.765 174.527 176.117 0.293 0.000 1.021 99 I CA -2.891 58.514 61.300 0.175 0.000 1.224 99 I CB 0.591 38.803 38.000 0.355 0.000 1.376 99 I HN 0.075 nan 8.210 nan 0.000 0.470 100 P HA 0.160 nan 4.420 nan 0.000 0.269 100 P C 1.252 178.590 177.300 0.062 0.000 1.215 100 P CA -0.327 62.774 63.100 0.002 0.000 0.780 100 P CB 1.333 32.844 31.700 -0.315 0.000 0.898 101 I N 1.260 121.874 120.570 0.073 0.000 2.264 101 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 101 I C 2.162 178.215 176.117 -0.107 0.000 1.111 101 I CA 1.854 63.137 61.300 -0.029 0.000 1.382 101 I CB -1.249 36.695 38.000 -0.093 0.000 1.060 101 I HN 0.465 nan 8.210 nan 0.000 0.418 102 K N 1.065 121.355 120.400 -0.183 0.000 2.103 102 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 102 K C 2.058 178.337 176.600 -0.535 0.000 1.048 102 K CA 1.616 57.682 56.287 -0.368 0.000 0.930 102 K CB -0.371 31.930 32.500 -0.331 0.000 0.716 102 K HN 0.162 nan 8.250 nan 0.000 0.444 103 Y N 0.745 120.812 120.300 -0.389 0.000 2.373 103 Y HA -0.004 4.545 4.550 -0.001 0.000 0.293 103 Y C 1.837 177.710 175.900 -0.046 0.000 1.129 103 Y CA 0.542 58.524 58.100 -0.197 0.000 1.226 103 Y CB -0.486 38.047 38.460 0.122 0.000 1.000 103 Y HN 0.008 nan 8.280 nan 0.000 0.549 104 L N -0.509 120.792 121.223 0.130 0.000 2.141 104 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 104 L C 2.150 179.061 176.870 0.069 0.000 1.094 104 L CA 1.218 56.138 54.840 0.134 0.000 0.763 104 L CB -0.527 41.592 42.059 0.099 0.000 0.908 104 L HN 0.159 nan 8.230 nan 0.000 0.437 105 E N 0.016 120.182 120.200 -0.057 0.000 2.077 105 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 105 E C 2.175 178.814 176.600 0.065 0.000 0.989 105 E CA 1.213 57.588 56.400 -0.041 0.000 0.800 105 E CB -0.100 29.516 29.700 -0.140 0.000 0.746 105 E HN 0.313 nan 8.360 nan 0.000 0.452 106 F N 0.728 120.664 119.950 -0.023 0.000 2.095 106 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 106 F C 2.314 178.093 175.800 -0.034 0.000 1.104 106 F CA 0.658 58.575 58.000 -0.139 0.000 1.232 106 F CB -0.785 37.979 39.000 -0.394 0.000 0.987 106 F HN 0.037 nan 8.300 nan 0.000 0.475 107 I N -0.924 119.751 120.570 0.175 0.000 2.546 107 I HA -0.238 3.932 4.170 -0.001 0.000 0.255 107 I C 2.186 178.334 176.117 0.051 0.000 1.163 107 I CA 0.793 62.121 61.300 0.047 0.000 1.457 107 I CB -0.203 37.806 38.000 0.015 0.000 1.092 107 I HN 0.003 nan 8.210 nan 0.000 0.434 108 S N 0.478 116.236 115.700 0.097 0.000 2.356 108 S HA -0.274 4.196 4.470 -0.001 0.000 0.223 108 S C 1.848 176.515 174.600 0.113 0.000 1.032 108 S CA 1.782 60.041 58.200 0.097 0.000 1.005 108 S CB -0.327 62.938 63.200 0.108 0.000 0.867 108 S HN 0.574 nan 8.310 nan 0.000 0.449 109 E N 1.275 121.558 120.200 0.138 0.000 2.110 109 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 109 E C 2.070 178.754 176.600 0.140 0.000 0.988 109 E CA 0.987 57.480 56.400 0.154 0.000 0.804 109 E CB -0.230 29.588 29.700 0.196 0.000 0.745 109 E HN 0.478 nan 8.360 nan 0.000 0.458 110 A N 1.059 123.935 122.820 0.094 0.000 1.898 110 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 110 A C 2.149 179.769 177.584 0.061 0.000 1.181 110 A CA 1.132 53.193 52.037 0.041 0.000 0.620 110 A CB -0.505 18.456 19.000 -0.065 0.000 0.819 110 A HN 0.327 nan 8.150 nan 0.000 0.442 111 I N -0.440 120.158 120.570 0.047 0.000 2.252 111 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 111 I C 2.261 178.422 176.117 0.075 0.000 1.102 111 I CA 1.162 62.496 61.300 0.057 0.000 1.385 111 I CB -0.233 37.812 38.000 0.075 0.000 1.064 111 I HN 0.299 nan 8.210 nan 0.000 0.414 112 I N -0.018 120.636 120.570 0.140 0.000 2.226 112 I HA -0.349 3.820 4.170 -0.001 0.000 0.245 112 I C 2.623 178.850 176.117 0.184 0.000 1.100 112 I CA 1.566 62.994 61.300 0.213 0.000 1.374 112 I CB -0.496 37.670 38.000 0.277 0.000 1.057 112 I HN 0.301 nan 8.210 nan 0.000 0.413 113 H N 0.435 119.559 119.070 0.090 0.000 2.319 113 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 113 H C 2.158 177.524 175.328 0.063 0.000 1.092 113 H CA 2.153 58.251 56.048 0.083 0.000 1.302 113 H CB -0.011 29.776 29.762 0.041 0.000 1.373 113 H HN 0.041 nan 8.280 nan 0.000 0.497 114 V N 0.675 120.650 119.914 0.102 0.000 2.358 114 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 114 V C 2.613 178.650 176.094 -0.096 0.000 1.047 114 V CA 1.700 64.000 62.300 -0.000 0.000 1.035 114 V CB -0.517 31.329 31.823 0.039 0.000 0.658 114 V HN 0.428 nan 8.190 nan 0.000 0.452 115 L N -0.552 120.569 121.223 -0.169 0.000 2.093 115 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 115 L C 2.589 179.240 176.870 -0.366 0.000 1.085 115 L CA 2.016 56.636 54.840 -0.366 0.000 0.755 115 L CB -0.874 40.565 42.059 -1.033 0.000 0.904 115 L HN 0.441 nan 8.230 nan 0.000 0.435 116 H N -0.004 118.892 119.070 -0.290 0.000 2.321 116 H HA -0.143 4.412 4.556 -0.000 0.000 0.300 116 H C 2.453 177.741 175.328 -0.067 0.000 1.087 116 H CA 1.930 58.029 56.048 0.085 0.000 1.319 116 H CB 0.062 29.907 29.762 0.139 0.000 1.379 116 H HN 0.109 nan 8.280 nan 0.000 0.501 117 S N 0.017 115.600 115.700 -0.196 0.000 2.353 117 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 117 S C 2.077 176.512 174.600 -0.275 0.000 1.035 117 S CA 1.642 59.689 58.200 -0.255 0.000 1.025 117 S CB -0.122 62.932 63.200 -0.242 0.000 0.902 117 S HN 0.478 nan 8.310 nan 0.000 0.440 118 R N -0.282 120.016 120.500 -0.336 0.000 2.200 118 R HA 0.104 4.444 4.340 -0.001 0.000 0.208 118 R C 0.144 176.034 176.300 -0.684 0.000 1.033 118 R CA 0.694 56.466 56.100 -0.548 0.000 1.000 118 R CB 0.108 29.956 30.300 -0.753 0.000 0.906 118 R HN 0.419 nan 8.270 nan 0.000 0.462 119 H N -0.443 118.560 119.070 -0.112 0.000 2.624 119 H HA 0.183 4.738 4.556 -0.001 0.000 0.233 119 H C -1.959 173.370 175.328 0.001 0.000 1.376 119 H CA -1.827 54.187 56.048 -0.057 0.000 1.137 119 H CB 1.015 30.735 29.762 -0.069 0.000 1.867 119 H HN 0.048 nan 8.280 nan 0.000 0.547 120 P HA -0.115 nan 4.420 nan 0.000 0.216 120 P C 1.819 179.168 177.300 0.081 0.000 1.150 120 P CA 1.234 64.330 63.100 -0.007 0.000 0.837 120 P CB 0.034 31.664 31.700 -0.116 0.000 0.786 121 G N -0.202 108.647 108.800 0.083 0.000 2.443 121 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.219 121 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.219 121 G C 1.396 176.381 174.900 0.142 0.000 1.131 121 G CA 0.478 45.633 45.100 0.092 0.000 0.775 121 G HN 0.256 nan 8.290 nan 0.000 0.547 122 N N -0.878 117.939 118.700 0.194 0.000 2.204 122 N HA 0.182 4.921 4.740 -0.001 0.000 0.219 122 N C -0.879 174.836 175.510 0.341 0.000 1.151 122 N CA -0.282 52.916 53.050 0.245 0.000 0.867 122 N CB 0.702 39.280 38.487 0.152 0.000 1.043 122 N HN 0.224 nan 8.380 nan 0.000 0.516 123 F N 0.572 120.580 119.950 0.096 0.000 2.541 123 F HA 0.432 4.958 4.527 -0.001 0.000 0.368 123 F C 0.743 176.610 175.800 0.111 0.000 1.530 123 F CA -0.846 57.219 58.000 0.109 0.000 1.102 123 F CB 0.138 39.218 39.000 0.133 0.000 1.382 123 F HN -0.167 nan 8.300 nan 0.000 0.541 124 G N 0.391 109.210 108.800 0.033 0.000 2.588 124 G HA2 0.393 4.353 3.960 -0.001 0.000 0.278 124 G HA3 0.393 4.353 3.960 -0.001 0.000 0.278 124 G C 1.065 175.883 174.900 -0.136 0.000 1.307 124 G CA -0.046 45.047 45.100 -0.013 0.000 1.016 124 G HN 0.505 nan 8.290 nan 0.000 0.503 125 A N -0.448 122.321 122.820 -0.085 0.000 1.892 125 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 125 A C 2.009 179.503 177.584 -0.149 0.000 1.188 125 A CA 2.392 54.359 52.037 -0.117 0.000 0.631 125 A CB -0.550 18.413 19.000 -0.062 0.000 0.822 125 A HN 0.535 nan 8.150 nan 0.000 0.447 126 D N -0.217 120.116 120.400 -0.111 0.000 2.144 126 D HA -0.006 4.633 4.640 -0.001 0.000 0.200 126 D C 2.210 178.424 176.300 -0.142 0.000 0.978 126 D CA 1.450 55.386 54.000 -0.106 0.000 0.833 126 D CB -0.433 40.326 40.800 -0.068 0.000 0.961 126 D HN 0.444 nan 8.370 nan 0.000 0.470 127 A N 0.665 123.385 122.820 -0.166 0.000 1.930 127 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 127 A C 2.124 179.474 177.584 -0.391 0.000 1.175 127 A CA 1.554 53.487 52.037 -0.174 0.000 0.627 127 A CB -0.587 18.373 19.000 -0.067 0.000 0.815 127 A HN 0.236 nan 8.150 nan 0.000 0.443 128 Q N -0.569 118.811 119.800 -0.700 0.000 2.119 128 Q HA -0.068 4.271 4.340 -0.001 0.000 0.201 128 Q C 2.004 177.835 176.000 -0.283 0.000 0.972 128 Q CA 1.406 56.730 55.803 -0.799 0.000 0.847 128 Q CB -0.478 27.817 28.738 -0.739 0.000 0.903 128 Q HN 0.558 nan 8.270 nan 0.000 0.433 129 G N 0.303 108.975 108.800 -0.213 0.000 2.418 129 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 129 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 129 G C 1.427 176.253 174.900 -0.123 0.000 1.158 129 G CA 0.813 45.836 45.100 -0.129 0.000 0.771 129 G HN 0.483 nan 8.290 nan 0.000 0.545 130 A N 0.330 123.068 122.820 -0.136 0.000 1.898 130 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 130 A C 2.314 179.828 177.584 -0.117 0.000 1.181 130 A CA 2.170 54.120 52.037 -0.146 0.000 0.620 130 A CB -0.357 18.566 19.000 -0.128 0.000 0.819 130 A HN 0.396 nan 8.150 nan 0.000 0.442 131 M N 0.545 120.131 119.600 -0.023 0.000 2.175 131 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 131 M C 1.645 177.972 176.300 0.046 0.000 1.063 131 M CA 2.200 57.548 55.300 0.080 0.000 1.119 131 M CB -0.737 32.061 32.600 0.331 0.000 1.377 131 M HN 0.511 nan 8.290 nan 0.000 0.415 132 N N -0.118 118.596 118.700 0.023 0.000 2.188 132 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 132 N C 1.541 177.039 175.510 -0.019 0.000 1.018 132 N CA 1.571 54.633 53.050 0.019 0.000 0.858 132 N CB -0.075 38.415 38.487 0.005 0.000 0.989 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 K N -0.500 119.857 120.400 -0.072 0.000 2.148 133 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 133 K C 1.882 178.412 176.600 -0.116 0.000 1.050 133 K CA 0.917 57.142 56.287 -0.103 0.000 0.942 133 K CB -0.093 32.305 32.500 -0.171 0.000 0.724 133 K HN 0.281 nan 8.250 nan 0.000 0.446 134 A N 1.148 123.879 122.820 -0.148 0.000 1.898 134 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 134 A C 2.003 179.616 177.584 0.048 0.000 1.181 134 A CA 1.104 53.071 52.037 -0.115 0.000 0.620 134 A CB -0.447 18.483 19.000 -0.117 0.000 0.819 134 A HN 0.153 nan 8.150 nan 0.000 0.442 135 L N -0.826 120.422 121.223 0.041 0.000 2.217 135 L HA -0.104 4.236 4.340 -0.001 0.000 0.211 135 L C 2.502 179.466 176.870 0.157 0.000 1.107 135 L CA 0.921 55.827 54.840 0.111 0.000 0.783 135 L CB -0.449 41.657 42.059 0.078 0.000 0.919 135 L HN 0.464 nan 8.230 nan 0.000 0.442 136 E N 0.135 120.379 120.200 0.073 0.000 2.072 136 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 136 E C 2.110 178.735 176.600 0.041 0.000 0.985 136 E CA 1.017 57.442 56.400 0.041 0.000 0.801 136 E CB -0.056 29.648 29.700 0.006 0.000 0.750 136 E HN 0.252 nan 8.360 nan 0.000 0.452 137 L N 0.791 122.056 121.223 0.070 0.000 2.017 137 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 137 L C 2.155 179.103 176.870 0.130 0.000 1.073 137 L CA 1.596 56.501 54.840 0.108 0.000 0.745 137 L CB -0.718 41.439 42.059 0.163 0.000 0.894 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.648 120.590 119.950 -0.012 0.000 2.069 138 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 138 F C 2.556 178.271 175.800 -0.142 0.000 1.113 138 F CA 1.956 59.877 58.000 -0.131 0.000 1.214 138 F CB -0.451 38.475 39.000 -0.122 0.000 0.978 138 F HN 0.041 nan 8.300 nan 0.000 0.474 139 R N 0.375 120.730 120.500 -0.242 0.000 2.091 139 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 139 R C 2.394 178.507 176.300 -0.312 0.000 1.136 139 R CA 1.859 57.746 56.100 -0.355 0.000 0.959 139 R CB -0.601 29.616 30.300 -0.138 0.000 0.856 139 R HN 0.367 nan 8.270 nan 0.000 0.437 140 K N 0.874 121.170 120.400 -0.174 0.000 2.057 140 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 140 K C 1.243 177.751 176.600 -0.153 0.000 1.050 140 K CA 1.896 58.104 56.287 -0.131 0.000 0.935 140 K CB 0.054 32.519 32.500 -0.058 0.000 0.715 140 K HN -0.024 nan 8.250 nan 0.000 0.439 141 D N 0.852 121.162 120.400 -0.151 0.000 2.144 141 D HA -0.096 4.543 4.640 -0.001 0.000 0.200 141 D C 1.908 178.067 176.300 -0.235 0.000 0.978 141 D CA 0.724 54.654 54.000 -0.117 0.000 0.833 141 D CB 0.054 40.865 40.800 0.019 0.000 0.961 141 D HN 0.219 nan 8.370 nan 0.000 0.470 142 I N 0.912 121.215 120.570 -0.445 0.000 2.315 142 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 142 I C 2.295 178.079 176.117 -0.555 0.000 1.117 142 I CA 0.606 61.565 61.300 -0.568 0.000 1.404 142 I CB -0.740 36.713 38.000 -0.911 0.000 1.071 142 I HN -0.105 nan 8.210 nan 0.000 0.419 143 A N 0.782 123.322 122.820 -0.465 0.000 1.930 143 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 143 A C 2.530 180.037 177.584 -0.128 0.000 1.175 143 A CA 1.694 53.535 52.037 -0.327 0.000 0.627 143 A CB -0.565 18.304 19.000 -0.218 0.000 0.815 143 A HN 0.414 nan 8.150 nan 0.000 0.443 144 A N -0.531 122.223 122.820 -0.109 0.000 1.930 144 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 144 A C 2.017 179.605 177.584 0.007 0.000 1.175 144 A CA 1.918 53.933 52.037 -0.037 0.000 0.627 144 A CB -0.264 18.715 19.000 -0.035 0.000 0.815 144 A HN 0.330 nan 8.150 nan 0.000 0.443 145 K N -0.872 119.526 120.400 -0.004 0.000 2.062 145 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 145 K C 1.676 178.386 176.600 0.184 0.000 1.051 145 K CA 1.002 57.329 56.287 0.066 0.000 0.941 145 K CB -0.774 31.753 32.500 0.044 0.000 0.719 145 K HN 0.510 nan 8.250 nan 0.000 0.440 146 Y N 1.578 121.887 120.300 0.015 0.000 2.114 146 Y HA -0.240 4.309 4.550 -0.002 0.000 0.282 146 Y C 2.296 178.226 175.900 0.051 0.000 1.165 146 Y CA 1.285 59.431 58.100 0.076 0.000 1.148 146 Y CB -0.589 37.922 38.460 0.085 0.000 0.972 146 Y HN 0.101 nan 8.280 nan 0.000 0.504 147 K N 0.429 120.936 120.400 0.177 0.000 2.057 147 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 147 K C 1.830 178.470 176.600 0.066 0.000 1.049 147 K CA 1.896 58.232 56.287 0.082 0.000 0.931 147 K CB -0.149 32.374 32.500 0.039 0.000 0.714 147 K HN 0.376 nan 8.250 nan 0.000 0.440 148 E N 0.263 120.504 120.200 0.068 0.000 2.204 148 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 148 E C 1.759 178.390 176.600 0.051 0.000 0.989 148 E CA 0.813 57.243 56.400 0.049 0.000 0.824 148 E CB 0.069 29.796 29.700 0.045 0.000 0.756 148 E HN 0.335 nan 8.360 nan 0.000 0.477 149 L N -0.849 120.418 121.223 0.073 0.000 2.509 149 L HA 0.161 4.500 4.340 -0.001 0.000 0.222 149 L C 1.298 178.194 176.870 0.042 0.000 1.123 149 L CA 0.385 55.257 54.840 0.053 0.000 0.856 149 L CB 0.290 42.385 42.059 0.060 0.000 0.985 149 L HN 0.270 nan 8.230 nan 0.000 0.456 150 G N -0.870 107.965 108.800 0.058 0.000 2.131 150 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.201 150 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.201 150 G C 0.231 175.181 174.900 0.082 0.000 1.000 150 G CA 0.277 45.406 45.100 0.049 0.000 0.680 150 G HN 0.313 nan 8.290 nan 0.000 0.514 151 Y N 0.033 120.285 120.300 -0.079 0.000 2.664 151 Y HA 0.437 4.989 4.550 0.002 0.000 0.278 151 Y C 1.197 177.051 175.900 -0.077 0.000 1.130 151 Y CA 1.095 59.113 58.100 -0.137 0.000 1.260 151 Y CB 0.170 38.433 38.460 -0.329 0.000 1.369 151 Y HN 0.382 nan 8.280 nan 0.000 0.499 152 Q N 1.952 121.711 119.800 -0.069 0.000 3.060 152 Q HA 0.160 4.500 4.340 -0.001 0.000 0.114 152 Q C -0.413 175.341 176.000 -0.409 0.000 1.595 152 Q CA 1.506 57.245 55.803 -0.106 0.000 0.389 152 Q CB -0.960 27.749 28.738 -0.048 0.000 0.684 152 Q HN 0.814 nan 8.270 nan 0.000 0.355 153 G N 0.000 108.519 108.800 -0.468 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.806 45.100 -0.490 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925