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 2hmw_1_A DATA FIRST_RESID 6 DATA SEQUENCE NKQFAVIGLG RFGGSIVKEL HRMGHEVLAV DINEEKVNAY ASYATHAVIA DATA SEQUENCE NATEENELLS LGIRNFEYVI VAIGANIQAS TLTTLLLKEL DIPNIWVKAQ DATA SEQUENCE NYYHHKVLEK IGADRIIHPE KDMGVKIAQS LSDEN 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.354 175.510 -0.260 0.000 1.280 6 N CA 0.000 52.968 53.050 -0.136 0.000 0.885 6 N CB 0.000 38.420 38.487 -0.111 0.000 1.341 7 K N -0.540 119.643 120.400 -0.362 0.000 3.939 7 K HA -0.208 4.112 4.320 0.000 0.000 0.281 7 K C 0.432 176.676 176.600 -0.594 0.000 0.981 7 K CA 1.139 56.958 56.287 -0.781 0.000 0.833 7 K CB -0.595 31.352 32.500 -0.921 0.000 1.501 7 K HN 0.821 nan 8.250 nan 0.000 0.445 8 Q N -0.040 119.511 119.800 -0.414 0.000 2.477 8 Q HA 0.256 4.596 4.340 0.000 0.000 0.252 8 Q C -0.680 175.012 176.000 -0.514 0.000 0.869 8 Q CA 0.753 56.233 55.803 -0.538 0.000 0.969 8 Q CB 0.805 29.025 28.738 -0.864 0.000 1.144 8 Q HN 0.333 nan 8.270 nan 0.000 0.577 9 F N 0.269 120.335 119.950 0.194 0.000 2.529 9 F HA 0.804 5.331 4.527 0.000 0.000 0.320 9 F C -0.589 175.363 175.800 0.254 0.000 1.118 9 F CA -1.359 56.733 58.000 0.153 0.000 0.915 9 F CB 1.973 40.942 39.000 -0.051 0.000 1.161 9 F HN -0.071 nan 8.300 nan 0.000 0.445 10 A N 2.503 125.465 122.820 0.236 0.000 2.359 10 A HA 0.811 5.131 4.320 0.000 0.000 0.303 10 A C -1.652 175.879 177.584 -0.089 0.000 1.066 10 A CA -0.722 51.239 52.037 -0.127 0.000 0.730 10 A CB 1.348 19.931 19.000 -0.695 0.000 1.211 10 A HN 0.537 nan 8.150 nan 0.000 0.439 11 V N 4.429 124.286 119.914 -0.095 0.000 2.378 11 V HA 0.351 4.471 4.120 0.000 0.000 0.288 11 V C -0.364 175.665 176.094 -0.107 0.000 1.016 11 V CA -0.184 62.056 62.300 -0.101 0.000 0.840 11 V CB 1.250 32.997 31.823 -0.128 0.000 0.994 11 V HN 0.762 nan 8.190 nan 0.000 0.431 12 I N 4.679 125.201 120.570 -0.080 0.000 2.312 12 I HA 0.668 4.838 4.170 0.000 0.000 0.290 12 I C 0.736 176.829 176.117 -0.040 0.000 1.008 12 I CA -0.138 61.124 61.300 -0.063 0.000 1.226 12 I CB 1.322 39.293 38.000 -0.048 0.000 1.371 12 I HN 0.844 nan 8.210 nan 0.000 0.468 13 G N 6.770 115.537 108.800 -0.054 0.000 3.238 13 G HA2 -0.114 3.846 3.960 0.000 0.000 0.684 13 G HA3 -0.114 3.846 3.960 0.000 0.000 0.684 13 G C -0.802 174.044 174.900 -0.090 0.000 1.156 13 G CA -0.990 44.088 45.100 -0.037 0.000 1.048 13 G HN 0.557 nan 8.290 nan 0.000 0.462 14 L N 2.842 123.988 121.223 -0.129 0.000 2.556 14 L HA 0.548 4.888 4.340 0.000 0.000 0.245 14 L C 1.318 178.099 176.870 -0.148 0.000 1.174 14 L CA -0.002 54.673 54.840 -0.273 0.000 1.117 14 L CB 0.159 41.941 42.059 -0.461 0.000 1.409 14 L HN 0.640 nan 8.230 nan 0.000 0.411 15 G N 0.298 109.061 108.800 -0.062 0.000 2.671 15 G HA2 0.342 4.302 3.960 0.000 0.000 0.275 15 G HA3 0.342 4.302 3.960 0.000 0.000 0.275 15 G C 0.730 175.657 174.900 0.044 0.000 1.368 15 G CA -0.587 44.530 45.100 0.029 0.000 1.044 15 G HN 0.419 nan 8.290 nan 0.000 0.543 16 R N -1.437 119.119 120.500 0.092 0.000 2.117 16 R HA -0.132 4.208 4.340 0.000 0.000 0.243 16 R C 2.099 178.464 176.300 0.109 0.000 1.143 16 R CA 1.745 57.906 56.100 0.101 0.000 0.968 16 R CB -0.360 30.002 30.300 0.103 0.000 0.863 16 R HN 0.461 nan 8.270 nan 0.000 0.444 17 F N 0.488 120.433 119.950 -0.008 0.000 2.059 17 F HA 0.075 4.602 4.527 0.000 0.000 0.289 17 F C 2.327 178.101 175.800 -0.043 0.000 1.128 17 F CA 1.648 59.639 58.000 -0.015 0.000 1.181 17 F CB -1.033 37.965 39.000 -0.005 0.000 1.012 17 F HN -0.037 nan 8.300 nan 0.000 0.473 18 G N -0.196 108.479 108.800 -0.209 0.000 2.476 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 18 G C 1.877 176.549 174.900 -0.380 0.000 1.164 18 G CA 0.881 45.769 45.100 -0.355 0.000 0.768 18 G HN 0.694 nan 8.290 nan 0.000 0.560 19 G N 0.161 108.737 108.800 -0.374 0.000 2.421 19 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 19 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 19 G C 2.059 176.820 174.900 -0.232 0.000 1.171 19 G CA 1.516 46.260 45.100 -0.592 0.000 0.775 19 G HN 0.509 nan 8.290 nan 0.000 0.543 20 S N 0.346 115.963 115.700 -0.138 0.000 2.420 20 S HA -0.136 4.335 4.470 0.000 0.000 0.237 20 S C 2.254 176.752 174.600 -0.170 0.000 1.023 20 S CA 1.412 59.551 58.200 -0.102 0.000 0.991 20 S CB -0.298 62.862 63.200 -0.068 0.000 0.792 20 S HN 0.540 nan 8.310 nan 0.000 0.488 21 I N -0.917 119.486 120.570 -0.278 0.000 3.030 21 I HA 0.078 4.248 4.170 0.000 0.000 0.270 21 I C 1.672 177.666 176.117 -0.204 0.000 1.211 21 I CA 0.612 61.745 61.300 -0.279 0.000 1.479 21 I CB -0.090 37.658 38.000 -0.419 0.000 1.105 21 I HN 0.106 nan 8.210 nan 0.000 0.447 22 V N 2.028 121.834 119.914 -0.179 0.000 2.379 22 V HA -0.190 3.931 4.120 0.000 0.000 0.245 22 V C 2.586 178.699 176.094 0.033 0.000 1.044 22 V CA 1.850 64.104 62.300 -0.076 0.000 1.036 22 V CB -0.768 31.006 31.823 -0.081 0.000 0.664 22 V HN 0.405 nan 8.190 nan 0.000 0.453 23 K N -0.404 119.983 120.400 -0.020 0.000 1.985 23 K HA -0.189 4.132 4.320 0.000 0.000 0.210 23 K C 2.271 178.903 176.600 0.054 0.000 1.047 23 K CA 1.419 57.693 56.287 -0.022 0.000 0.932 23 K CB -0.311 32.029 32.500 -0.266 0.000 0.716 23 K HN 0.294 nan 8.250 nan 0.000 0.439 24 E N 1.283 121.467 120.200 -0.027 0.000 2.097 24 E HA -0.186 4.165 4.350 0.000 0.000 0.196 24 E C 2.107 178.710 176.600 0.005 0.000 1.000 24 E CA 1.077 57.461 56.400 -0.026 0.000 0.804 24 E CB -0.264 29.396 29.700 -0.067 0.000 0.740 24 E HN 0.268 nan 8.360 nan 0.000 0.454 25 L N -0.029 121.183 121.223 -0.018 0.000 2.042 25 L HA -0.239 4.101 4.340 0.000 0.000 0.210 25 L C 2.704 179.695 176.870 0.202 0.000 1.076 25 L CA 1.583 56.426 54.840 0.006 0.000 0.749 25 L CB -0.496 41.507 42.059 -0.093 0.000 0.893 25 L HN 0.338 nan 8.230 nan 0.000 0.432 26 H N 0.093 119.226 119.070 0.103 0.000 2.276 26 H HA -0.205 4.351 4.556 0.000 0.000 0.301 26 H C 2.475 177.870 175.328 0.111 0.000 1.073 26 H CA 1.565 57.698 56.048 0.142 0.000 1.311 26 H CB 0.138 30.031 29.762 0.219 0.000 1.379 26 H HN 0.126 nan 8.280 nan 0.000 0.494 27 R N 0.268 120.726 120.500 -0.070 0.000 2.185 27 R HA -0.137 4.203 4.340 0.000 0.000 0.247 27 R C 1.544 177.801 176.300 -0.073 0.000 1.159 27 R CA 1.693 57.699 56.100 -0.156 0.000 0.988 27 R CB -0.037 30.222 30.300 -0.069 0.000 0.871 27 R HN 0.430 nan 8.270 nan 0.000 0.458 28 M N -0.404 119.204 119.600 0.014 0.000 2.493 28 M HA 0.178 4.658 4.480 0.000 0.000 0.244 28 M C 0.435 176.699 176.300 -0.059 0.000 1.182 28 M CA 0.412 55.727 55.300 0.025 0.000 0.981 28 M CB 1.226 33.903 32.600 0.129 0.000 1.551 28 M HN 0.309 nan 8.290 nan 0.000 0.476 29 G N 1.694 110.471 108.800 -0.037 0.000 2.351 29 G HA2 -0.209 3.751 3.960 0.000 0.000 0.297 29 G HA3 -0.209 3.751 3.960 0.000 0.000 0.297 29 G C -0.562 174.239 174.900 -0.164 0.000 1.054 29 G CA -0.053 45.009 45.100 -0.063 0.000 1.123 29 G HN 0.620 nan 8.290 nan 0.000 0.512 30 H N -0.155 119.000 119.070 0.143 0.000 2.717 30 H HA 0.340 4.897 4.556 0.000 0.000 0.366 30 H C 0.439 175.885 175.328 0.196 0.000 1.132 30 H CA -0.344 55.811 56.048 0.177 0.000 1.180 30 H CB 1.674 31.559 29.762 0.204 0.000 1.678 30 H HN 0.705 nan 8.280 nan 0.000 0.537 31 E N 1.571 121.962 120.200 0.318 0.000 2.313 31 E HA 0.482 4.833 4.350 0.000 0.000 0.276 31 E C -0.889 175.887 176.600 0.293 0.000 1.031 31 E CA -0.701 55.842 56.400 0.237 0.000 0.857 31 E CB 1.329 31.123 29.700 0.157 0.000 1.040 31 E HN 0.082 nan 8.360 nan 0.000 0.408 32 V N 3.839 123.899 119.914 0.243 0.000 2.760 32 V HA 0.237 4.358 4.120 0.000 0.000 0.309 32 V C -0.505 175.719 176.094 0.216 0.000 1.077 32 V CA -0.958 61.490 62.300 0.248 0.000 0.910 32 V CB 1.843 33.769 31.823 0.172 0.000 1.008 32 V HN 0.748 nan 8.190 nan 0.000 0.424 33 L N 4.103 125.463 121.223 0.228 0.000 2.255 33 L HA 0.806 5.146 4.340 0.000 0.000 0.289 33 L C 0.241 177.122 176.870 0.019 0.000 1.046 33 L CA -0.278 54.647 54.840 0.141 0.000 0.816 33 L CB 0.967 43.075 42.059 0.081 0.000 1.197 33 L HN 0.885 nan 8.230 nan 0.000 0.427 34 A N 5.428 128.267 122.820 0.031 0.000 2.292 34 A HA 0.646 4.966 4.320 0.000 0.000 0.319 34 A C -0.979 176.590 177.584 -0.025 0.000 1.206 34 A CA -0.420 51.600 52.037 -0.027 0.000 0.835 34 A CB 1.719 20.704 19.000 -0.025 0.000 1.164 34 A HN 0.566 nan 8.150 nan 0.000 0.505 35 V N 2.017 121.896 119.914 -0.059 0.000 2.962 35 V HA 0.885 5.005 4.120 0.000 0.000 0.313 35 V C -1.937 174.133 176.094 -0.041 0.000 1.099 35 V CA -0.432 61.844 62.300 -0.041 0.000 0.971 35 V CB 2.237 34.024 31.823 -0.059 0.000 1.028 35 V HN 1.063 nan 8.190 nan 0.000 0.430 36 D N 2.867 123.257 120.400 -0.018 0.000 2.530 36 D HA 0.172 4.812 4.640 0.000 0.000 0.193 36 D C 0.776 177.079 176.300 0.006 0.000 1.243 36 D CA 0.110 54.104 54.000 -0.010 0.000 0.803 36 D CB 1.079 41.871 40.800 -0.013 0.000 1.955 36 D HN 0.652 nan 8.370 nan 0.000 0.529 37 I N 1.339 121.913 120.570 0.005 0.000 2.145 37 I HA -0.165 4.005 4.170 0.000 0.000 0.244 37 I C 1.029 177.156 176.117 0.017 0.000 1.075 37 I CA 0.948 62.254 61.300 0.010 0.000 1.332 37 I CB -0.338 37.667 38.000 0.009 0.000 1.033 37 I HN 0.258 nan 8.210 nan 0.000 0.410 38 N N 2.774 121.487 118.700 0.022 0.000 2.438 38 N HA -0.091 4.649 4.740 0.000 0.000 0.267 38 N C 1.068 176.600 175.510 0.037 0.000 1.222 38 N CA 0.605 53.673 53.050 0.029 0.000 0.930 38 N CB 0.896 39.403 38.487 0.034 0.000 1.083 38 N HN 0.620 nan 8.380 nan 0.000 0.476 39 E N 2.546 122.767 120.200 0.034 0.000 2.150 39 E HA -0.225 4.126 4.350 0.000 0.000 0.193 39 E C 1.186 177.815 176.600 0.048 0.000 0.985 39 E CA 1.070 57.492 56.400 0.038 0.000 0.814 39 E CB -0.101 29.617 29.700 0.029 0.000 0.752 39 E HN 0.747 nan 8.360 nan 0.000 0.466 40 E N 0.852 121.081 120.200 0.047 0.000 2.153 40 E HA -0.177 4.173 4.350 0.000 0.000 0.194 40 E C 1.774 178.424 176.600 0.083 0.000 0.988 40 E CA 0.920 57.352 56.400 0.053 0.000 0.811 40 E CB 0.187 29.913 29.700 0.044 0.000 0.746 40 E HN 0.063 nan 8.360 nan 0.000 0.466 41 K N 0.091 120.550 120.400 0.099 0.000 2.155 41 K HA -0.051 4.269 4.320 0.000 0.000 0.203 41 K C 2.095 178.824 176.600 0.215 0.000 1.052 41 K CA 0.680 57.064 56.287 0.162 0.000 0.948 41 K CB -0.097 32.470 32.500 0.111 0.000 0.728 41 K HN 0.123 nan 8.250 nan 0.000 0.448 42 V N 2.288 122.282 119.914 0.132 0.000 2.307 42 V HA -0.210 3.910 4.120 0.000 0.000 0.245 42 V C 1.869 178.046 176.094 0.138 0.000 1.045 42 V CA 1.553 63.929 62.300 0.127 0.000 1.024 42 V CB -0.518 31.348 31.823 0.072 0.000 0.651 42 V HN 0.270 nan 8.190 nan 0.000 0.449 43 N N 0.832 119.589 118.700 0.095 0.000 2.223 43 N HA -0.092 4.648 4.740 0.000 0.000 0.185 43 N C 1.836 177.381 175.510 0.060 0.000 1.016 43 N CA 1.535 54.622 53.050 0.061 0.000 0.863 43 N CB -0.448 38.059 38.487 0.034 0.000 0.983 43 N HN 0.500 nan 8.380 nan 0.000 0.429 44 A N -0.439 122.430 122.820 0.081 0.000 2.070 44 A HA -0.106 4.215 4.320 0.000 0.000 0.220 44 A C 0.878 178.363 177.584 -0.164 0.000 1.159 44 A CA 1.056 53.071 52.037 -0.037 0.000 0.656 44 A CB -0.388 18.585 19.000 -0.045 0.000 0.800 44 A HN 0.355 nan 8.150 nan 0.000 0.453 45 Y N -2.105 118.273 120.300 0.130 0.000 2.588 45 Y HA 0.444 4.994 4.550 0.000 0.000 0.247 45 Y C 2.148 178.136 175.900 0.147 0.000 1.157 45 Y CA -0.327 57.911 58.100 0.230 0.000 1.215 45 Y CB -0.143 38.396 38.460 0.132 0.000 1.245 45 Y HN 0.237 nan 8.280 nan 0.000 0.534 46 A N -0.286 122.622 122.820 0.147 0.000 2.024 46 A HA -0.180 4.140 4.320 0.000 0.000 0.220 46 A C 2.159 179.711 177.584 -0.053 0.000 1.164 46 A CA 2.246 54.307 52.037 0.040 0.000 0.643 46 A CB -0.582 18.419 19.000 0.002 0.000 0.806 46 A HN 0.334 nan 8.150 nan 0.000 0.451 47 S N -1.744 113.879 115.700 -0.128 0.000 2.461 47 S HA -0.015 4.455 4.470 0.000 0.000 0.228 47 S C 1.417 175.715 174.600 -0.503 0.000 1.005 47 S CA 1.020 59.017 58.200 -0.339 0.000 0.942 47 S CB -0.393 62.511 63.200 -0.493 0.000 0.776 47 S HN 0.762 nan 8.310 nan 0.000 0.514 48 Y N 1.219 121.450 120.300 -0.116 0.000 2.479 48 Y HA 0.481 5.031 4.550 0.000 0.000 0.283 48 Y C 1.258 176.974 175.900 -0.306 0.000 1.109 48 Y CA -0.083 57.881 58.100 -0.227 0.000 1.239 48 Y CB -0.028 38.502 38.460 0.117 0.000 1.108 48 Y HN 0.162 nan 8.280 nan 0.000 0.548 49 A N -0.073 122.769 122.820 0.038 0.000 2.304 49 A HA 0.317 4.637 4.320 0.000 0.000 0.301 49 A C 1.175 178.754 177.584 -0.008 0.000 1.132 49 A CA -0.131 51.931 52.037 0.041 0.000 0.819 49 A CB 0.343 19.405 19.000 0.103 0.000 1.094 49 A HN 0.258 nan 8.150 nan 0.000 0.492 50 T N 0.626 115.215 114.554 0.060 0.000 2.929 50 T HA -0.051 4.300 4.350 0.000 0.000 0.271 50 T C 0.069 174.838 174.700 0.114 0.000 1.085 50 T CA 2.124 64.277 62.100 0.088 0.000 1.125 50 T CB -0.388 68.582 68.868 0.168 0.000 0.874 50 T HN 0.720 nan 8.240 nan 0.000 0.494 51 H N -1.196 117.904 119.070 0.051 0.000 3.154 51 H HA 0.522 5.078 4.556 0.000 0.000 0.330 51 H C -1.191 174.164 175.328 0.044 0.000 1.033 51 H CA -0.518 55.560 56.048 0.049 0.000 1.393 51 H CB 1.078 30.883 29.762 0.071 0.000 1.951 51 H HN 0.089 nan 8.280 nan 0.000 0.466 52 A N 4.221 127.094 122.820 0.088 0.000 2.394 52 A HA 0.578 4.899 4.320 0.000 0.000 0.333 52 A C -0.667 176.968 177.584 0.085 0.000 1.397 52 A CA -0.496 51.592 52.037 0.085 0.000 0.884 52 A CB 0.014 19.059 19.000 0.075 0.000 1.147 52 A HN 0.378 nan 8.150 nan 0.000 0.505 53 V N 3.180 123.145 119.914 0.085 0.000 2.716 53 V HA 0.422 4.542 4.120 0.000 0.000 0.304 53 V C 0.184 176.301 176.094 0.037 0.000 1.053 53 V CA -0.437 61.904 62.300 0.068 0.000 0.984 53 V CB 1.666 33.524 31.823 0.058 0.000 1.021 53 V HN 0.711 nan 8.190 nan 0.000 0.467 54 I N 2.788 123.378 120.570 0.033 0.000 2.354 54 I HA 0.786 4.956 4.170 0.000 0.000 0.292 54 I C 0.149 176.274 176.117 0.014 0.000 0.989 54 I CA -0.118 61.196 61.300 0.023 0.000 1.188 54 I CB 1.477 39.493 38.000 0.025 0.000 1.342 54 I HN 0.822 nan 8.210 nan 0.000 0.457 55 A N 5.389 128.212 122.820 0.006 0.000 2.544 55 A HA 0.427 4.747 4.320 0.000 0.000 0.291 55 A C -1.639 175.943 177.584 -0.003 0.000 1.055 55 A CA -0.729 51.308 52.037 0.000 0.000 0.651 55 A CB 1.587 20.583 19.000 -0.007 0.000 1.296 55 A HN 0.612 nan 8.150 nan 0.000 0.431 56 N N 0.714 119.412 118.700 -0.003 0.000 2.546 56 N HA 0.415 5.155 4.740 0.000 0.000 0.238 56 N C 0.969 176.474 175.510 -0.008 0.000 0.984 56 N CA 0.378 53.426 53.050 -0.003 0.000 0.935 56 N CB 1.616 40.103 38.487 0.000 0.000 1.122 56 N HN 0.861 nan 8.380 nan 0.000 0.510 57 A N 2.553 125.366 122.820 -0.012 0.000 2.032 57 A HA -0.198 4.122 4.320 0.000 0.000 0.221 57 A C 2.021 179.599 177.584 -0.010 0.000 1.165 57 A CA 2.356 54.383 52.037 -0.017 0.000 0.645 57 A CB -0.759 18.231 19.000 -0.018 0.000 0.807 57 A HN 0.759 nan 8.150 nan 0.000 0.453 58 T N -2.354 112.197 114.554 -0.004 0.000 2.995 58 T HA -0.018 4.332 4.350 0.000 0.000 0.269 58 T C 0.554 175.253 174.700 -0.002 0.000 1.091 58 T CA 0.661 62.760 62.100 -0.001 0.000 1.128 58 T CB -0.233 68.636 68.868 0.001 0.000 0.891 58 T HN 0.336 nan 8.240 nan 0.000 0.492 59 E N 2.195 122.393 120.200 -0.003 0.000 2.029 59 E HA 0.080 4.430 4.350 0.000 0.000 0.276 59 E C 0.915 177.512 176.600 -0.004 0.000 1.163 59 E CA -0.035 56.363 56.400 -0.003 0.000 0.909 59 E CB 0.925 30.624 29.700 -0.002 0.000 1.046 59 E HN 0.667 nan 8.360 nan 0.000 0.406 60 E N 3.748 123.946 120.200 -0.003 0.000 2.284 60 E HA -0.260 4.090 4.350 0.000 0.000 0.200 60 E C 1.218 177.816 176.600 -0.003 0.000 1.008 60 E CA 1.351 57.749 56.400 -0.003 0.000 0.829 60 E CB 0.301 30.000 29.700 -0.002 0.000 0.744 60 E HN 0.453 nan 8.360 nan 0.000 0.491 61 N N -0.008 118.690 118.700 -0.003 0.000 2.278 61 N HA -0.133 4.607 4.740 0.000 0.000 0.181 61 N C 1.436 176.944 175.510 -0.003 0.000 1.023 61 N CA 0.796 53.845 53.050 -0.002 0.000 0.862 61 N CB -0.487 38.000 38.487 -0.000 0.000 1.003 61 N HN 0.217 nan 8.380 nan 0.000 0.431 62 E N 0.602 120.799 120.200 -0.004 0.000 2.118 62 E HA -0.126 4.224 4.350 0.000 0.000 0.195 62 E C 1.876 178.468 176.600 -0.013 0.000 0.992 62 E CA 0.638 57.034 56.400 -0.006 0.000 0.804 62 E CB -0.111 29.585 29.700 -0.006 0.000 0.741 62 E HN 0.124 nan 8.360 nan 0.000 0.458 63 L N 0.716 121.930 121.223 -0.016 0.000 2.079 63 L HA -0.188 4.152 4.340 0.000 0.000 0.210 63 L C 2.137 178.997 176.870 -0.018 0.000 1.081 63 L CA 1.511 56.336 54.840 -0.026 0.000 0.752 63 L CB -0.322 41.723 42.059 -0.023 0.000 0.896 63 L HN 0.150 nan 8.230 nan 0.000 0.433 64 L N -2.031 119.188 121.223 -0.007 0.000 2.291 64 L HA -0.102 4.238 4.340 0.000 0.000 0.214 64 L C 2.286 179.158 176.870 0.004 0.000 1.120 64 L CA 0.570 55.411 54.840 0.001 0.000 0.799 64 L CB -0.451 41.609 42.059 0.002 0.000 0.925 64 L HN 0.151 nan 8.230 nan 0.000 0.446 65 S N 0.168 115.867 115.700 -0.000 0.000 2.423 65 S HA -0.053 4.417 4.470 0.000 0.000 0.231 65 S C 1.512 176.113 174.600 0.002 0.000 1.014 65 S CA 0.905 59.106 58.200 0.002 0.000 0.965 65 S CB -0.062 63.139 63.200 0.002 0.000 0.785 65 S HN 0.200 nan 8.310 nan 0.000 0.495 66 L N 0.883 122.103 121.223 -0.005 0.000 2.611 66 L HA 0.346 4.686 4.340 0.000 0.000 0.229 66 L C 1.572 178.472 176.870 0.049 0.000 1.137 66 L CA 0.217 55.053 54.840 -0.007 0.000 0.901 66 L CB -1.084 40.938 42.059 -0.061 0.000 1.098 66 L HN 0.347 nan 8.230 nan 0.000 0.456 67 G N 0.487 109.320 108.800 0.055 0.000 2.337 67 G HA2 -0.381 3.579 3.960 0.000 0.000 0.290 67 G HA3 -0.381 3.579 3.960 0.000 0.000 0.290 67 G C 1.271 176.288 174.900 0.194 0.000 1.003 67 G CA 0.734 45.896 45.100 0.103 0.000 0.825 67 G HN 0.406 nan 8.290 nan 0.000 0.509 68 I N 0.942 121.560 120.570 0.079 0.000 2.597 68 I HA -0.198 3.972 4.170 0.000 0.000 0.262 68 I C 2.605 178.807 176.117 0.141 0.000 1.194 68 I CA 2.268 63.568 61.300 -0.000 0.000 1.437 68 I CB -0.113 37.821 38.000 -0.109 0.000 1.096 68 I HN 0.586 nan 8.210 nan 0.000 0.451 69 R N -0.157 120.414 120.500 0.118 0.000 2.307 69 R HA -0.004 4.336 4.340 0.000 0.000 0.199 69 R C 0.838 177.204 176.300 0.110 0.000 1.000 69 R CA 1.035 57.187 56.100 0.088 0.000 1.023 69 R CB -0.792 29.533 30.300 0.041 0.000 0.908 69 R HN 0.392 nan 8.270 nan 0.000 0.473 70 N N 0.331 119.144 118.700 0.188 0.000 2.322 70 N HA 0.065 4.805 4.740 0.000 0.000 0.194 70 N C -0.997 174.470 175.510 -0.072 0.000 1.126 70 N CA 0.273 53.342 53.050 0.032 0.000 0.845 70 N CB 0.237 38.687 38.487 -0.063 0.000 0.976 70 N HN 0.077 nan 8.380 nan 0.000 0.475 71 F N 0.906 120.820 119.950 -0.061 0.000 2.443 71 F HA 0.288 4.815 4.527 0.001 0.000 0.335 71 F C 1.734 177.480 175.800 -0.090 0.000 1.104 71 F CA -1.005 56.954 58.000 -0.069 0.000 1.013 71 F CB 1.588 40.562 39.000 -0.043 0.000 1.136 71 F HN -0.183 nan 8.300 nan 0.000 0.470 72 E N 1.869 122.083 120.200 0.023 0.000 2.152 72 E HA -0.126 4.224 4.350 0.000 0.000 0.192 72 E C -0.686 175.778 176.600 -0.226 0.000 0.983 72 E CA 1.202 57.543 56.400 -0.098 0.000 0.818 72 E CB 0.153 29.810 29.700 -0.072 0.000 0.758 72 E HN 0.508 nan 8.360 nan 0.000 0.467 73 Y N -0.897 119.380 120.300 -0.039 0.000 2.373 73 Y HA 0.317 4.867 4.550 0.000 0.000 0.336 73 Y C -0.364 175.518 175.900 -0.029 0.000 0.979 73 Y CA -0.765 57.286 58.100 -0.081 0.000 1.080 73 Y CB 1.973 40.369 38.460 -0.107 0.000 1.190 73 Y HN -0.385 nan 8.280 nan 0.000 0.446 74 V N 5.140 125.079 119.914 0.043 0.000 2.604 74 V HA 0.495 4.616 4.120 0.000 0.000 0.305 74 V C -0.707 175.391 176.094 0.007 0.000 1.043 74 V CA -0.823 61.476 62.300 -0.002 0.000 0.888 74 V CB 2.169 33.971 31.823 -0.036 0.000 0.995 74 V HN 0.498 nan 8.190 nan 0.000 0.429 75 I N 4.518 125.090 120.570 0.003 0.000 2.382 75 I HA 0.334 4.504 4.170 0.000 0.000 0.285 75 I C -0.158 175.997 176.117 0.063 0.000 1.007 75 I CA -0.585 60.752 61.300 0.061 0.000 1.142 75 I CB 1.742 39.750 38.000 0.012 0.000 1.289 75 I HN 0.273 nan 8.210 nan 0.000 0.453 76 V N 6.295 126.272 119.914 0.105 0.000 2.372 76 V HA 0.302 4.422 4.120 0.000 0.000 0.261 76 V C 1.145 177.323 176.094 0.140 0.000 1.055 76 V CA -0.244 62.108 62.300 0.087 0.000 0.930 76 V CB 0.854 32.724 31.823 0.079 0.000 1.031 76 V HN 0.872 nan 8.190 nan 0.000 0.479 77 A N 6.326 129.225 122.820 0.132 0.000 2.610 77 A HA 0.414 4.734 4.320 0.000 0.000 0.286 77 A C 0.621 178.294 177.584 0.150 0.000 1.306 77 A CA -0.348 51.825 52.037 0.226 0.000 0.942 77 A CB -0.172 18.953 19.000 0.209 0.000 1.112 77 A HN 0.605 nan 8.150 nan 0.000 0.527 78 I N 0.238 120.869 120.570 0.102 0.000 2.813 78 I HA 0.094 4.264 4.170 0.000 0.000 0.287 78 I C 1.340 177.508 176.117 0.085 0.000 1.196 78 I CA 0.774 62.119 61.300 0.074 0.000 1.421 78 I CB 0.203 38.237 38.000 0.058 0.000 1.365 78 I HN 0.265 nan 8.210 nan 0.000 0.591 79 G N 4.091 112.929 108.800 0.064 0.000 2.754 79 G HA2 0.309 4.269 3.960 0.000 0.000 0.210 79 G HA3 0.309 4.269 3.960 0.000 0.000 0.210 79 G C 0.523 175.448 174.900 0.041 0.000 2.092 79 G CA 0.322 45.457 45.100 0.058 0.000 0.766 79 G HN 0.681 nan 8.290 nan 0.000 0.745 80 A N 0.701 123.542 122.820 0.035 0.000 2.863 80 A HA 0.354 4.674 4.320 0.000 0.000 0.246 80 A C 0.557 178.149 177.584 0.013 0.000 1.772 80 A CA 0.310 52.363 52.037 0.026 0.000 1.456 80 A CB -0.981 18.036 19.000 0.028 0.000 0.930 80 A HN 0.390 nan 8.150 nan 0.000 0.630 81 N N 0.284 118.984 118.700 -0.001 0.000 2.725 81 N HA 0.118 4.858 4.740 0.000 0.000 0.225 81 N C 0.375 175.854 175.510 -0.052 0.000 1.465 81 N CA -0.374 52.668 53.050 -0.013 0.000 0.830 81 N CB -0.270 38.217 38.487 0.000 0.000 1.460 81 N HN 0.255 nan 8.380 nan 0.000 0.538 82 I N -0.034 120.473 120.570 -0.105 0.000 2.399 82 I HA -0.343 3.827 4.170 0.000 0.000 0.254 82 I C 2.267 178.291 176.117 -0.155 0.000 1.146 82 I CA 1.011 62.139 61.300 -0.286 0.000 1.412 82 I CB 0.014 37.868 38.000 -0.244 0.000 1.076 82 I HN 0.416 nan 8.210 nan 0.000 0.432 83 Q N 1.456 121.225 119.800 -0.052 0.000 1.985 83 Q HA -0.239 4.101 4.340 0.000 0.000 0.207 83 Q C 2.293 178.285 176.000 -0.013 0.000 0.996 83 Q CA 2.809 58.602 55.803 -0.015 0.000 0.851 83 Q CB -0.439 28.296 28.738 -0.005 0.000 0.921 83 Q HN 0.519 nan 8.270 nan 0.000 0.418 84 A N -0.556 122.257 122.820 -0.011 0.000 1.873 84 A HA -0.166 4.155 4.320 0.000 0.000 0.215 84 A C 2.300 179.888 177.584 0.008 0.000 1.186 84 A CA 1.976 54.013 52.037 0.000 0.000 0.616 84 A CB -1.363 17.639 19.000 0.003 0.000 0.823 84 A HN 0.509 nan 8.150 nan 0.000 0.442 85 S N -0.303 115.400 115.700 0.006 0.000 2.381 85 S HA -0.268 4.202 4.470 0.000 0.000 0.230 85 S C 2.172 176.822 174.600 0.083 0.000 1.052 85 S CA 3.114 61.345 58.200 0.052 0.000 1.068 85 S CB -0.822 62.416 63.200 0.065 0.000 0.918 85 S HN 0.871 nan 8.310 nan 0.000 0.448 86 T N -0.442 114.140 114.554 0.048 0.000 2.894 86 T HA 0.061 4.412 4.350 0.000 0.000 0.258 86 T C 1.807 176.528 174.700 0.035 0.000 1.043 86 T CA 1.050 63.188 62.100 0.063 0.000 1.141 86 T CB -0.650 68.240 68.868 0.037 0.000 0.873 86 T HN 0.301 nan 8.240 nan 0.000 0.449 87 L N 2.133 123.370 121.223 0.023 0.000 2.017 87 L HA -0.001 4.339 4.340 0.000 0.000 0.208 87 L C 2.491 179.370 176.870 0.014 0.000 1.073 87 L CA 2.109 56.959 54.840 0.016 0.000 0.745 87 L CB -1.479 40.587 42.059 0.011 0.000 0.894 87 L HN 0.290 nan 8.230 nan 0.000 0.432 88 T N -0.595 113.968 114.554 0.015 0.000 2.580 88 T HA -0.245 4.106 4.350 0.000 0.000 0.265 88 T C 1.813 176.520 174.700 0.012 0.000 1.063 88 T CA 2.746 64.852 62.100 0.011 0.000 1.170 88 T CB -0.995 67.881 68.868 0.013 0.000 0.863 88 T HN 0.710 nan 8.240 nan 0.000 0.418 89 T N 1.470 116.039 114.554 0.024 0.000 2.685 89 T HA -0.159 4.191 4.350 0.000 0.000 0.268 89 T C 1.907 176.614 174.700 0.012 0.000 1.034 89 T CA 1.400 63.513 62.100 0.022 0.000 1.149 89 T CB -0.754 68.130 68.868 0.028 0.000 0.860 89 T HN 0.161 nan 8.240 nan 0.000 0.449 90 L N 0.358 121.588 121.223 0.012 0.000 2.201 90 L HA 0.277 4.617 4.340 0.000 0.000 0.212 90 L C 2.309 179.182 176.870 0.004 0.000 1.105 90 L CA 1.199 56.044 54.840 0.007 0.000 0.775 90 L CB -0.552 41.514 42.059 0.011 0.000 0.913 90 L HN 0.336 nan 8.230 nan 0.000 0.440 91 L N -1.812 119.414 121.223 0.004 0.000 2.068 91 L HA -0.154 4.186 4.340 0.000 0.000 0.204 91 L C 2.406 179.275 176.870 -0.002 0.000 1.076 91 L CA 0.876 55.716 54.840 0.001 0.000 0.753 91 L CB -0.588 41.470 42.059 -0.001 0.000 0.910 91 L HN 0.198 nan 8.230 nan 0.000 0.439 92 L N 0.113 121.335 121.223 -0.002 0.000 2.081 92 L HA -0.265 4.076 4.340 0.000 0.000 0.212 92 L C 2.672 179.541 176.870 -0.002 0.000 1.080 92 L CA 1.210 56.048 54.840 -0.004 0.000 0.754 92 L CB -0.576 41.483 42.059 -0.001 0.000 0.893 92 L HN 0.219 nan 8.230 nan 0.000 0.433 93 K N 0.654 121.054 120.400 -0.000 0.000 2.103 93 K HA -0.189 4.132 4.320 0.000 0.000 0.207 93 K C 1.862 178.460 176.600 -0.003 0.000 1.048 93 K CA 1.438 57.724 56.287 -0.002 0.000 0.930 93 K CB -0.074 32.424 32.500 -0.002 0.000 0.716 93 K HN 0.349 nan 8.250 nan 0.000 0.444 94 E N -0.279 119.920 120.200 -0.002 0.000 2.051 94 E HA -0.145 4.205 4.350 0.000 0.000 0.192 94 E C 1.283 177.881 176.600 -0.003 0.000 0.991 94 E CA 0.965 57.364 56.400 -0.002 0.000 0.799 94 E CB -0.103 29.596 29.700 -0.001 0.000 0.748 94 E HN 0.132 nan 8.360 nan 0.000 0.449 95 L N 0.957 122.178 121.223 -0.002 0.000 2.700 95 L HA -0.046 4.294 4.340 0.000 0.000 0.240 95 L C -0.118 176.750 176.870 -0.003 0.000 1.162 95 L CA 1.018 55.858 54.840 -0.001 0.000 0.874 95 L CB -1.542 40.519 42.059 0.002 0.000 1.001 95 L HN 0.178 nan 8.230 nan 0.000 0.447 96 D N -0.270 120.127 120.400 -0.006 0.000 2.772 96 D HA -0.221 4.420 4.640 0.000 0.000 0.233 96 D C 0.358 176.648 176.300 -0.016 0.000 1.143 96 D CA 0.389 54.382 54.000 -0.011 0.000 0.700 96 D CB -0.939 39.854 40.800 -0.011 0.000 1.076 96 D HN 0.260 nan 8.370 nan 0.000 0.430 97 I N 0.220 120.782 120.570 -0.014 0.000 2.494 97 I HA 0.029 4.199 4.170 0.000 0.000 0.289 97 I C -0.788 175.301 176.117 -0.048 0.000 1.106 97 I CA -1.583 59.704 61.300 -0.021 0.000 1.369 97 I CB 0.715 38.708 38.000 -0.011 0.000 1.410 97 I HN 0.035 nan 8.210 nan 0.000 0.523 98 P HA -0.228 nan 4.420 nan 0.000 0.218 98 P C -0.540 176.678 177.300 -0.137 0.000 1.132 98 P CA 1.702 64.731 63.100 -0.118 0.000 0.968 98 P CB 0.070 31.664 31.700 -0.177 0.000 0.783 99 N N -1.187 117.369 118.700 -0.240 0.000 2.399 99 N HA 0.485 5.225 4.740 0.000 0.000 0.280 99 N C -0.836 174.641 175.510 -0.055 0.000 1.008 99 N CA -0.513 52.430 53.050 -0.178 0.000 0.894 99 N CB 1.514 39.675 38.487 -0.544 0.000 1.273 99 N HN 0.053 nan 8.380 nan 0.000 0.486 100 I N 0.781 121.440 120.570 0.147 0.000 2.447 100 I HA 0.571 4.741 4.170 0.000 0.000 0.287 100 I C -1.560 174.812 176.117 0.426 0.000 1.023 100 I CA -0.705 60.699 61.300 0.174 0.000 1.083 100 I CB 0.847 38.898 38.000 0.085 0.000 1.245 100 I HN 0.410 nan 8.210 nan 0.000 0.434 101 W N 6.662 128.000 121.300 0.063 0.000 2.573 101 W HA 0.663 5.323 4.660 0.000 0.000 0.326 101 W C -0.867 175.673 176.519 0.035 0.000 1.049 101 W CA -1.005 56.374 57.345 0.057 0.000 1.220 101 W CB 1.662 31.189 29.460 0.111 0.000 1.373 101 W HN 0.128 nan 8.180 nan 0.000 0.507 102 V N 2.584 122.600 119.914 0.171 0.000 2.876 102 V HA 0.398 4.518 4.120 0.000 0.000 0.312 102 V C -0.102 175.960 176.094 -0.053 0.000 1.085 102 V CA -1.771 60.566 62.300 0.061 0.000 0.945 102 V CB 1.945 33.746 31.823 -0.036 0.000 1.017 102 V HN 0.383 nan 8.190 nan 0.000 0.428 103 K N 2.562 122.935 120.400 -0.045 0.000 2.249 103 K HA 0.717 5.038 4.320 0.000 0.000 0.280 103 K C -0.248 176.174 176.600 -0.298 0.000 1.033 103 K CA -0.216 55.936 56.287 -0.225 0.000 0.946 103 K CB 1.295 33.662 32.500 -0.223 0.000 1.005 103 K HN 0.929 nan 8.250 nan 0.000 0.469 104 A N 3.535 126.092 122.820 -0.438 0.000 2.305 104 A HA 0.142 4.462 4.320 0.000 0.000 0.322 104 A C 0.631 178.174 177.584 -0.068 0.000 1.187 104 A CA -0.599 51.147 52.037 -0.485 0.000 0.825 104 A CB 1.421 20.056 19.000 -0.608 0.000 1.164 104 A HN 1.026 nan 8.150 nan 0.000 0.498 105 Q N 1.107 121.095 119.800 0.313 0.000 2.163 105 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 105 Q C 0.294 176.401 176.000 0.179 0.000 0.954 105 Q CA 1.686 57.610 55.803 0.201 0.000 0.851 105 Q CB 0.036 28.882 28.738 0.181 0.000 0.928 105 Q HN 0.970 nan 8.270 nan 0.000 0.459 106 N N -3.465 115.372 118.700 0.228 0.000 3.449 106 N HA -0.036 4.704 4.740 0.000 0.000 0.312 106 N C -0.222 175.460 175.510 0.288 0.000 1.582 106 N CA -0.561 52.638 53.050 0.247 0.000 0.850 106 N CB -0.486 38.153 38.487 0.253 0.000 1.822 106 N HN -0.111 nan 8.380 nan 0.000 0.577 107 Y N -0.129 120.277 120.300 0.175 0.000 2.145 107 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 107 Y C 2.244 178.278 175.900 0.222 0.000 1.145 107 Y CA 2.077 60.274 58.100 0.162 0.000 1.148 107 Y CB -0.586 37.931 38.460 0.096 0.000 0.981 107 Y HN 0.671 nan 8.280 nan 0.000 0.507 108 Y N -0.495 119.837 120.300 0.053 0.000 2.089 108 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 108 Y C 2.663 178.578 175.900 0.026 0.000 1.139 108 Y CA 2.301 60.394 58.100 -0.012 0.000 1.123 108 Y CB -1.697 36.806 38.460 0.071 0.000 0.980 108 Y HN 0.351 nan 8.280 nan 0.000 0.493 109 H N -1.463 117.004 119.070 -1.005 0.000 2.321 109 H HA -0.318 4.238 4.556 0.000 0.000 0.295 109 H C 2.264 177.311 175.328 -0.468 0.000 1.102 109 H CA 1.846 57.298 56.048 -0.994 0.000 1.266 109 H CB -0.350 29.108 29.762 -0.508 0.000 1.363 109 H HN 0.642 nan 8.280 nan 0.000 0.492 110 H N 0.530 119.408 119.070 -0.320 0.000 2.319 110 H HA -0.088 4.468 4.556 0.000 0.000 0.299 110 H C 2.323 177.483 175.328 -0.280 0.000 1.092 110 H CA 2.115 57.989 56.048 -0.290 0.000 1.302 110 H CB 0.080 29.802 29.762 -0.067 0.000 1.373 110 H HN 0.261 nan 8.280 nan 0.000 0.497 111 K N -0.182 120.041 120.400 -0.295 0.000 2.063 111 K HA -0.144 4.176 4.320 0.000 0.000 0.208 111 K C 2.303 178.781 176.600 -0.203 0.000 1.048 111 K CA 1.671 57.796 56.287 -0.271 0.000 0.928 111 K CB -0.251 32.094 32.500 -0.260 0.000 0.713 111 K HN 0.365 nan 8.250 nan 0.000 0.442 112 V N -0.269 119.533 119.914 -0.186 0.000 2.307 112 V HA -0.209 3.911 4.120 0.000 0.000 0.245 112 V C 2.054 178.062 176.094 -0.143 0.000 1.045 112 V CA 1.430 63.664 62.300 -0.109 0.000 1.024 112 V CB -0.894 30.888 31.823 -0.069 0.000 0.651 112 V HN 0.188 nan 8.190 nan 0.000 0.449 113 L N 0.328 121.419 121.223 -0.220 0.000 2.129 113 L HA -0.202 4.138 4.340 0.000 0.000 0.212 113 L C 2.915 179.648 176.870 -0.227 0.000 1.087 113 L CA 2.332 57.033 54.840 -0.232 0.000 0.757 113 L CB -0.881 40.962 42.059 -0.359 0.000 0.896 113 L HN 0.457 nan 8.230 nan 0.000 0.434 114 E N -0.228 119.802 120.200 -0.283 0.000 2.150 114 E HA -0.159 4.191 4.350 0.000 0.000 0.193 114 E C 1.938 178.460 176.600 -0.130 0.000 0.985 114 E CA 0.689 56.952 56.400 -0.229 0.000 0.814 114 E CB 0.107 29.659 29.700 -0.248 0.000 0.752 114 E HN 0.347 nan 8.360 nan 0.000 0.466 115 K N 0.301 120.636 120.400 -0.108 0.000 2.284 115 K HA 0.071 4.391 4.320 0.000 0.000 0.198 115 K C 1.970 178.541 176.600 -0.048 0.000 1.048 115 K CA 0.185 56.435 56.287 -0.062 0.000 0.987 115 K CB 0.190 32.664 32.500 -0.043 0.000 0.800 115 K HN 0.099 nan 8.250 nan 0.000 0.486 116 I N 0.382 120.918 120.570 -0.057 0.000 2.226 116 I HA -0.122 4.048 4.170 0.000 0.000 0.245 116 I C 1.313 177.410 176.117 -0.034 0.000 1.100 116 I CA 1.737 63.015 61.300 -0.037 0.000 1.374 116 I CB -1.006 36.972 38.000 -0.037 0.000 1.057 116 I HN 0.384 nan 8.210 nan 0.000 0.413 117 G N 0.053 108.824 108.800 -0.049 0.000 2.148 117 G HA2 0.003 3.963 3.960 0.000 0.000 0.120 117 G HA3 0.003 3.963 3.960 0.000 0.000 0.120 117 G C 0.371 175.251 174.900 -0.034 0.000 1.034 117 G CA -0.099 44.979 45.100 -0.037 0.000 0.710 117 G HN 0.625 nan 8.290 nan 0.000 0.495 118 A N 0.254 123.040 122.820 -0.056 0.000 2.462 118 A HA 0.546 4.866 4.320 0.000 0.000 0.243 118 A C 1.149 178.712 177.584 -0.034 0.000 1.076 118 A CA 0.702 52.715 52.037 -0.039 0.000 0.773 118 A CB 0.349 19.297 19.000 -0.087 0.000 1.010 118 A HN 0.212 nan 8.150 nan 0.000 0.493 119 D N 0.264 120.683 120.400 0.031 0.000 2.289 119 D HA 0.038 4.678 4.640 0.000 0.000 0.207 119 D C 0.691 176.932 176.300 -0.098 0.000 0.966 119 D CA 0.988 55.003 54.000 0.024 0.000 0.868 119 D CB 0.307 41.195 40.800 0.147 0.000 0.943 119 D HN 0.598 nan 8.370 nan 0.000 0.514 120 R N 0.755 121.156 120.500 -0.164 0.000 2.523 120 R HA 0.242 4.582 4.340 0.000 0.000 0.278 120 R C -1.815 174.345 176.300 -0.233 0.000 1.150 120 R CA -0.467 55.416 56.100 -0.362 0.000 0.987 120 R CB 1.294 30.997 30.300 -0.995 0.000 1.232 120 R HN -0.240 nan 8.270 nan 0.000 0.424 121 I N 5.887 126.340 120.570 -0.195 0.000 2.377 121 I HA 0.394 4.564 4.170 0.000 0.000 0.293 121 I C -0.071 175.937 176.117 -0.181 0.000 0.987 121 I CA -0.913 60.275 61.300 -0.186 0.000 1.185 121 I CB 1.326 39.226 38.000 -0.166 0.000 1.341 121 I HN 0.547 nan 8.210 nan 0.000 0.455 122 I N 5.511 125.923 120.570 -0.263 0.000 2.404 122 I HA 0.282 4.452 4.170 0.000 0.000 0.293 122 I C 0.087 175.945 176.117 -0.431 0.000 0.992 122 I CA -0.248 60.901 61.300 -0.252 0.000 1.149 122 I CB 1.171 39.082 38.000 -0.148 0.000 1.315 122 I HN 0.353 nan 8.210 nan 0.000 0.446 123 H N 6.749 125.717 119.070 -0.170 0.000 2.539 123 H HA 0.235 4.791 4.556 0.000 0.000 0.247 123 H C -1.986 173.241 175.328 -0.168 0.000 1.363 123 H CA -1.619 54.326 56.048 -0.172 0.000 1.371 123 H CB 0.900 30.571 29.762 -0.151 0.000 1.438 123 H HN 0.355 nan 8.280 nan 0.000 0.523 124 P HA -0.266 nan 4.420 nan 0.000 0.219 124 P C 1.634 178.914 177.300 -0.033 0.000 1.158 124 P CA 1.489 64.506 63.100 -0.139 0.000 0.895 124 P CB 0.690 32.244 31.700 -0.244 0.000 0.792 125 E N -0.411 119.776 120.200 -0.021 0.000 2.017 125 E HA -0.176 4.174 4.350 0.000 0.000 0.193 125 E C 1.867 178.462 176.600 -0.009 0.000 0.997 125 E CA 1.592 57.988 56.400 -0.006 0.000 0.804 125 E CB -0.468 29.231 29.700 -0.003 0.000 0.757 125 E HN 0.169 nan 8.360 nan 0.000 0.448 126 K N 0.105 120.496 120.400 -0.014 0.000 1.984 126 K HA -0.107 4.213 4.320 0.000 0.000 0.209 126 K C 1.940 178.527 176.600 -0.022 0.000 1.046 126 K CA 1.539 57.801 56.287 -0.041 0.000 0.934 126 K CB -0.245 32.189 32.500 -0.110 0.000 0.717 126 K HN 0.075 nan 8.250 nan 0.000 0.438 127 D N 0.670 121.071 120.400 0.001 0.000 2.190 127 D HA -0.200 4.440 4.640 0.000 0.000 0.200 127 D C 1.719 178.023 176.300 0.007 0.000 0.992 127 D CA 1.255 55.258 54.000 0.005 0.000 0.854 127 D CB -0.068 40.741 40.800 0.015 0.000 0.936 127 D HN 0.055 nan 8.370 nan 0.000 0.462 128 M N 0.112 119.719 119.600 0.011 0.000 2.349 128 M HA 0.155 4.636 4.480 0.000 0.000 0.266 128 M C 1.931 178.235 176.300 0.007 0.000 1.076 128 M CA 1.233 56.544 55.300 0.018 0.000 1.126 128 M CB -0.552 32.063 32.600 0.027 0.000 1.392 128 M HN 0.001 nan 8.290 nan 0.000 0.440 129 G N -0.504 108.295 108.800 -0.002 0.000 2.421 129 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 129 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 129 G C 1.460 176.355 174.900 -0.008 0.000 1.171 129 G CA 1.243 46.339 45.100 -0.007 0.000 0.775 129 G HN 0.502 nan 8.290 nan 0.000 0.543 130 V N -0.068 119.839 119.914 -0.011 0.000 2.626 130 V HA 0.027 4.147 4.120 0.000 0.000 0.252 130 V C 2.544 178.636 176.094 -0.004 0.000 1.067 130 V CA 2.581 64.874 62.300 -0.011 0.000 1.081 130 V CB -0.354 31.460 31.823 -0.016 0.000 0.686 130 V HN 0.212 nan 8.190 nan 0.000 0.468 131 K N 0.250 120.651 120.400 0.001 0.000 2.026 131 K HA 0.049 4.369 4.320 0.000 0.000 0.208 131 K C 1.975 178.579 176.600 0.006 0.000 1.048 131 K CA 1.924 58.215 56.287 0.007 0.000 0.929 131 K CB -0.440 32.069 32.500 0.015 0.000 0.713 131 K HN 0.463 nan 8.250 nan 0.000 0.439 132 I N 0.547 121.120 120.570 0.005 0.000 2.394 132 I HA -0.164 4.006 4.170 0.000 0.000 0.251 132 I C 2.080 178.198 176.117 0.001 0.000 1.136 132 I CA 1.191 62.493 61.300 0.004 0.000 1.425 132 I CB -1.213 36.790 38.000 0.004 0.000 1.079 132 I HN 0.105 nan 8.210 nan 0.000 0.425 133 A N 0.343 123.162 122.820 -0.002 0.000 1.883 133 A HA -0.300 4.020 4.320 0.000 0.000 0.217 133 A C 2.274 179.857 177.584 -0.002 0.000 1.186 133 A CA 2.066 54.102 52.037 -0.003 0.000 0.624 133 A CB -0.716 18.280 19.000 -0.007 0.000 0.822 133 A HN 0.410 nan 8.150 nan 0.000 0.444 134 Q N 0.337 120.137 119.800 -0.001 0.000 2.096 134 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 134 Q C 2.187 178.188 176.000 0.002 0.000 0.982 134 Q CA 2.440 58.244 55.803 0.001 0.000 0.850 134 Q CB -0.487 28.252 28.738 0.002 0.000 0.901 134 Q HN 0.588 nan 8.270 nan 0.000 0.422 135 S N -0.119 115.583 115.700 0.004 0.000 2.368 135 S HA -0.069 4.401 4.470 0.000 0.000 0.224 135 S C 1.835 176.437 174.600 0.003 0.000 1.029 135 S CA 1.195 59.397 58.200 0.004 0.000 0.988 135 S CB -0.347 62.857 63.200 0.006 0.000 0.838 135 S HN 0.385 nan 8.310 nan 0.000 0.462 136 L N 1.110 122.334 121.223 0.002 0.000 2.042 136 L HA -0.140 4.200 4.340 0.000 0.000 0.210 136 L C 2.739 179.610 176.870 0.001 0.000 1.076 136 L CA 1.279 56.119 54.840 0.001 0.000 0.749 136 L CB -0.734 41.325 42.059 0.000 0.000 0.893 136 L HN 0.308 nan 8.230 nan 0.000 0.432 137 S N -0.287 115.414 115.700 0.001 0.000 2.359 137 S HA -0.223 4.247 4.470 0.000 0.000 0.224 137 S C 1.650 176.251 174.600 0.001 0.000 1.035 137 S CA 1.840 60.041 58.200 0.000 0.000 1.018 137 S CB -0.260 62.940 63.200 -0.000 0.000 0.876 137 S HN 0.441 nan 8.310 nan 0.000 0.448 138 D N 0.681 121.082 120.400 0.002 0.000 2.224 138 D HA -0.035 4.605 4.640 0.000 0.000 0.205 138 D C 1.966 178.268 176.300 0.003 0.000 0.965 138 D CA 0.643 54.644 54.000 0.003 0.000 0.852 138 D CB -0.283 40.520 40.800 0.004 0.000 0.947 138 D HN 0.527 nan 8.370 nan 0.000 0.494 139 E N 0.727 120.929 120.200 0.003 0.000 2.204 139 E HA -0.015 4.335 4.350 0.000 0.000 0.194 139 E C 0.680 177.281 176.600 0.002 0.000 0.989 139 E CA 0.470 56.871 56.400 0.003 0.000 0.824 139 E CB 0.131 29.833 29.700 0.003 0.000 0.756 139 E HN 0.453 nan 8.360 nan 0.000 0.477 140 N N 0.000 118.701 118.700 0.002 0.000 1.763 140 N HA 0.000 4.740 4.740 0.000 0.000 0.220 140 N CA 0.000 53.051 53.050 0.001 0.000 0.885 140 N CB 0.000 38.487 38.487 0.001 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667