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 2a57_1_E DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.987 176.870 0.194 0.000 1.165 13 L CA 0.000 54.924 54.840 0.140 0.000 0.813 13 L CB 0.000 42.154 42.059 0.159 0.000 0.961 14 K N 1.581 122.051 120.400 0.116 0.000 2.316 14 K HA 0.821 5.141 4.320 0.000 0.000 0.251 14 K C -0.134 176.520 176.600 0.090 0.000 0.934 14 K CA -0.869 55.485 56.287 0.111 0.000 0.802 14 K CB 2.974 35.507 32.500 0.055 0.000 1.171 14 K HN 0.686 nan 8.250 nan 0.000 0.426 15 G N 2.552 111.407 108.800 0.092 0.000 4.142 15 G HA2 0.302 4.262 3.960 0.000 0.000 0.310 15 G HA3 0.302 4.262 3.960 0.000 0.000 0.310 15 G C -2.295 172.636 174.900 0.053 0.000 1.384 15 G CA -1.061 44.075 45.100 0.061 0.000 0.838 15 G HN 0.256 nan 8.290 nan 0.000 0.512 16 P HA -0.045 nan 4.420 nan 0.000 0.219 16 P C 1.299 178.617 177.300 0.031 0.000 1.150 16 P CA 0.973 64.095 63.100 0.036 0.000 0.814 16 P CB 0.483 32.200 31.700 0.028 0.000 0.787 17 E N -0.988 119.228 120.200 0.026 0.000 2.476 17 E HA 0.079 4.429 4.350 0.000 0.000 0.191 17 E C 0.218 176.832 176.600 0.023 0.000 1.064 17 E CA -0.172 56.240 56.400 0.020 0.000 0.866 17 E CB -0.176 29.533 29.700 0.014 0.000 0.952 17 E HN 0.299 nan 8.360 nan 0.000 0.492 18 L N 1.538 122.781 121.223 0.033 0.000 2.349 18 L HA 0.273 4.613 4.340 0.000 0.000 0.275 18 L C 0.402 177.305 176.870 0.054 0.000 1.115 18 L CA -0.137 54.727 54.840 0.040 0.000 0.820 18 L CB 0.800 42.883 42.059 0.041 0.000 1.135 18 L HN -0.113 nan 8.230 nan 0.000 0.445 19 R N 3.999 124.542 120.500 0.071 0.000 2.343 19 R HA 0.579 4.919 4.340 0.000 0.000 0.320 19 R C -1.003 175.429 176.300 0.220 0.000 0.956 19 R CA -0.727 55.445 56.100 0.120 0.000 0.836 19 R CB 1.675 32.005 30.300 0.049 0.000 1.151 19 R HN 0.384 nan 8.270 nan 0.000 0.450 20 I N 4.265 124.960 120.570 0.208 0.000 2.474 20 I HA 0.336 4.506 4.170 0.000 0.000 0.294 20 I C -0.485 175.653 176.117 0.034 0.000 1.005 20 I CA -1.105 60.271 61.300 0.127 0.000 1.113 20 I CB 1.600 39.634 38.000 0.056 0.000 1.289 20 I HN 0.408 nan 8.210 nan 0.000 0.436 21 L N 7.315 128.391 121.223 -0.244 0.000 2.334 21 L HA 0.652 4.992 4.340 0.000 0.000 0.276 21 L C -0.962 175.760 176.870 -0.248 0.000 1.014 21 L CA -0.139 54.391 54.840 -0.518 0.000 0.815 21 L CB 1.404 42.709 42.059 -1.257 0.000 1.268 21 L HN 0.414 nan 8.230 nan 0.000 0.428 22 I N 5.671 126.147 120.570 -0.156 0.000 2.468 22 I HA 0.390 4.560 4.170 0.000 0.000 0.284 22 I C -1.091 175.000 176.117 -0.045 0.000 1.038 22 I CA -0.689 60.578 61.300 -0.057 0.000 1.083 22 I CB 1.941 39.960 38.000 0.032 0.000 1.223 22 I HN 0.287 nan 8.210 nan 0.000 0.443 23 V N 5.819 125.694 119.914 -0.065 0.000 2.459 23 V HA 0.489 4.609 4.120 0.000 0.000 0.295 23 V C -0.660 175.426 176.094 -0.013 0.000 1.029 23 V CA -0.584 61.663 62.300 -0.089 0.000 0.874 23 V CB 1.571 33.323 31.823 -0.118 0.000 0.985 23 V HN 0.844 nan 8.190 nan 0.000 0.438 24 H N 2.161 121.225 119.070 -0.010 0.000 2.851 24 H HA 0.896 5.452 4.556 0.000 0.000 0.372 24 H C -0.342 175.007 175.328 0.035 0.000 1.158 24 H CA -0.236 55.820 56.048 0.014 0.000 1.159 24 H CB 1.472 31.256 29.762 0.037 0.000 1.757 24 H HN 0.797 nan 8.280 nan 0.000 0.546 25 A N 1.830 124.765 122.820 0.192 0.000 2.249 25 A HA 0.480 4.800 4.320 0.000 0.000 0.281 25 A C 0.698 178.471 177.584 0.315 0.000 1.127 25 A CA -0.785 51.356 52.037 0.174 0.000 0.833 25 A CB 0.503 19.600 19.000 0.161 0.000 1.140 25 A HN 0.884 nan 8.150 nan 0.000 0.502 26 R N -1.657 119.006 120.500 0.272 0.000 2.476 26 R HA 0.138 4.478 4.340 0.000 0.000 0.276 26 R C -0.917 175.508 176.300 0.208 0.000 0.941 26 R CA -0.082 56.163 56.100 0.241 0.000 1.088 26 R CB 0.183 30.579 30.300 0.160 0.000 1.216 26 R HN 0.674 nan 8.270 nan 0.000 0.533 27 Y N 1.922 122.281 120.300 0.099 0.000 2.397 27 Y HA -0.016 4.534 4.550 0.000 0.000 0.335 27 Y C 0.736 176.683 175.900 0.078 0.000 1.213 27 Y CA 0.215 58.364 58.100 0.083 0.000 1.391 27 Y CB 0.393 38.908 38.460 0.091 0.000 1.293 27 Y HN 0.176 nan 8.280 nan 0.000 0.557 28 N N 0.932 119.741 118.700 0.182 0.000 2.727 28 N HA -0.249 4.491 4.740 0.000 0.000 0.249 28 N C 0.507 176.073 175.510 0.093 0.000 1.048 28 N CA 0.214 53.340 53.050 0.127 0.000 0.714 28 N CB -0.867 37.714 38.487 0.156 0.000 0.959 28 N HN 0.453 nan 8.380 nan 0.000 0.544 29 L N 0.708 121.972 121.223 0.068 0.000 2.263 29 L HA -0.196 4.144 4.340 0.000 0.000 0.216 29 L C 2.370 179.253 176.870 0.021 0.000 1.111 29 L CA 1.967 56.834 54.840 0.046 0.000 0.773 29 L CB -0.480 41.598 42.059 0.033 0.000 0.906 29 L HN 0.497 nan 8.230 nan 0.000 0.439 30 Q N -1.596 118.217 119.800 0.023 0.000 2.291 30 Q HA -0.139 4.201 4.340 0.000 0.000 0.205 30 Q C 1.879 177.886 176.000 0.011 0.000 0.970 30 Q CA 1.334 57.145 55.803 0.012 0.000 0.876 30 Q CB 0.091 28.838 28.738 0.015 0.000 0.935 30 Q HN 0.600 nan 8.270 nan 0.000 0.455 31 A N -0.111 122.725 122.820 0.026 0.000 2.014 31 A HA 0.059 4.379 4.320 0.000 0.000 0.210 31 A C 1.768 179.365 177.584 0.021 0.000 1.188 31 A CA -0.021 52.031 52.037 0.025 0.000 0.731 31 A CB 0.009 19.037 19.000 0.048 0.000 0.858 31 A HN 0.323 nan 8.150 nan 0.000 0.464 32 I N 0.800 121.385 120.570 0.026 0.000 2.099 32 I HA -0.256 3.914 4.170 0.000 0.000 0.239 32 I C 2.296 178.371 176.117 -0.070 0.000 1.066 32 I CA 1.779 63.078 61.300 -0.002 0.000 1.324 32 I CB -1.618 36.370 38.000 -0.019 0.000 1.037 32 I HN 0.454 nan 8.210 nan 0.000 0.401 33 E N 0.613 120.761 120.200 -0.085 0.000 2.048 33 E HA -0.233 4.117 4.350 0.000 0.000 0.202 33 E C -0.350 176.210 176.600 -0.066 0.000 1.021 33 E CA 1.897 58.240 56.400 -0.094 0.000 0.825 33 E CB -1.204 28.458 29.700 -0.063 0.000 0.756 33 E HN 0.410 nan 8.360 nan 0.000 0.454 34 P HA -0.180 nan 4.420 nan 0.000 0.216 34 P C 1.232 178.489 177.300 -0.072 0.000 1.150 34 P CA 1.192 64.257 63.100 -0.058 0.000 0.843 34 P CB -0.007 31.658 31.700 -0.059 0.000 0.787 35 L N -1.383 119.807 121.223 -0.055 0.000 2.005 35 L HA -0.150 4.190 4.340 0.000 0.000 0.207 35 L C 2.420 179.293 176.870 0.005 0.000 1.072 35 L CA 1.394 56.208 54.840 -0.043 0.000 0.744 35 L CB -1.317 40.793 42.059 0.085 0.000 0.895 35 L HN -0.144 nan 8.230 nan 0.000 0.433 36 V N -0.125 119.792 119.914 0.005 0.000 2.255 36 V HA -0.321 3.799 4.120 0.000 0.000 0.247 36 V C 2.593 178.688 176.094 0.002 0.000 1.051 36 V CA 1.835 64.140 62.300 0.009 0.000 1.018 36 V CB -0.558 31.220 31.823 -0.076 0.000 0.641 36 V HN 0.340 nan 8.190 nan 0.000 0.445 37 K N 0.971 121.356 120.400 -0.025 0.000 2.001 37 K HA -0.150 4.170 4.320 0.000 0.000 0.214 37 K C 2.195 178.781 176.600 -0.022 0.000 1.050 37 K CA 1.812 58.087 56.287 -0.021 0.000 0.934 37 K CB -1.458 31.023 32.500 -0.032 0.000 0.718 37 K HN 0.493 nan 8.250 nan 0.000 0.443 38 G N 0.239 109.009 108.800 -0.050 0.000 2.469 38 G HA2 -0.288 3.673 3.960 0.000 0.000 0.219 38 G HA3 -0.288 3.673 3.960 0.000 0.000 0.219 38 G C 1.636 176.514 174.900 -0.037 0.000 1.150 38 G CA 1.341 46.399 45.100 -0.070 0.000 0.763 38 G HN 0.407 nan 8.290 nan 0.000 0.561 39 A N -0.006 122.810 122.820 -0.007 0.000 1.877 39 A HA 0.070 4.391 4.320 0.000 0.000 0.216 39 A C 2.641 180.255 177.584 0.050 0.000 1.186 39 A CA 1.973 54.039 52.037 0.048 0.000 0.620 39 A CB -0.694 18.378 19.000 0.121 0.000 0.822 39 A HN 0.270 nan 8.150 nan 0.000 0.443 40 V N 0.036 119.975 119.914 0.041 0.000 2.244 40 V HA -0.276 3.845 4.120 0.000 0.000 0.244 40 V C 2.419 178.537 176.094 0.041 0.000 1.042 40 V CA 2.299 64.625 62.300 0.042 0.000 1.006 40 V CB -1.037 30.807 31.823 0.035 0.000 0.641 40 V HN 0.641 nan 8.190 nan 0.000 0.446 41 E N 0.026 120.241 120.200 0.025 0.000 2.065 41 E HA -0.260 4.090 4.350 0.000 0.000 0.201 41 E C 2.269 178.893 176.600 0.040 0.000 1.016 41 E CA 2.120 58.533 56.400 0.022 0.000 0.818 41 E CB -0.405 29.297 29.700 0.003 0.000 0.749 41 E HN 0.593 nan 8.360 nan 0.000 0.453 42 T N 1.066 115.649 114.554 0.048 0.000 2.684 42 T HA -0.191 4.159 4.350 0.000 0.000 0.267 42 T C 1.917 176.732 174.700 0.191 0.000 1.036 42 T CA 1.370 63.526 62.100 0.094 0.000 1.148 42 T CB -0.172 68.753 68.868 0.095 0.000 0.863 42 T HN 0.145 nan 8.240 nan 0.000 0.436 43 M N 0.133 119.830 119.600 0.163 0.000 2.080 43 M HA -0.072 4.408 4.480 0.000 0.000 0.260 43 M C 2.201 178.603 176.300 0.170 0.000 1.068 43 M CA 1.747 57.160 55.300 0.188 0.000 1.109 43 M CB -0.613 32.037 32.600 0.084 0.000 1.342 43 M HN 0.245 nan 8.290 nan 0.000 0.405 44 I N -0.007 120.622 120.570 0.098 0.000 2.087 44 I HA -0.285 3.885 4.170 0.000 0.000 0.231 44 I C 2.249 178.394 176.117 0.046 0.000 1.058 44 I CA 1.527 62.866 61.300 0.065 0.000 1.328 44 I CB -0.660 37.366 38.000 0.043 0.000 1.079 44 I HN 0.291 nan 8.210 nan 0.000 0.397 45 E N 0.713 120.930 120.200 0.028 0.000 2.169 45 E HA -0.289 4.061 4.350 0.000 0.000 0.202 45 E C 1.983 178.560 176.600 -0.039 0.000 1.016 45 E CA 1.594 57.993 56.400 -0.001 0.000 0.817 45 E CB -0.090 29.608 29.700 -0.004 0.000 0.736 45 E HN 0.473 nan 8.360 nan 0.000 0.462 46 K N -1.066 119.296 120.400 -0.064 0.000 2.370 46 K HA 0.076 4.396 4.320 0.000 0.000 0.194 46 K C 0.941 177.263 176.600 -0.463 0.000 1.070 46 K CA 0.352 56.483 56.287 -0.261 0.000 0.998 46 K CB 0.444 32.728 32.500 -0.360 0.000 0.911 46 K HN 0.151 nan 8.250 nan 0.000 0.533 47 H N 0.084 119.161 119.070 0.012 0.000 2.893 47 H HA 0.137 4.693 4.556 0.000 0.000 0.270 47 H C -0.862 174.475 175.328 0.015 0.000 1.095 47 H CA -0.301 55.756 56.048 0.015 0.000 1.186 47 H CB 0.681 30.455 29.762 0.020 0.000 1.562 47 H HN 0.042 nan 8.280 nan 0.000 0.536 48 D N 0.433 120.880 120.400 0.077 0.000 2.716 48 D HA -0.137 4.503 4.640 0.000 0.000 0.239 48 D C -0.616 175.723 176.300 0.066 0.000 1.125 48 D CA 0.348 54.380 54.000 0.054 0.000 0.681 48 D CB -1.640 39.182 40.800 0.036 0.000 1.070 48 D HN 0.155 nan 8.370 nan 0.000 0.432 49 V N 0.270 120.231 119.914 0.080 0.000 2.567 49 V HA 0.160 4.280 4.120 0.000 0.000 0.289 49 V C 1.064 177.190 176.094 0.052 0.000 1.049 49 V CA -0.414 61.927 62.300 0.068 0.000 0.969 49 V CB 1.757 33.625 31.823 0.075 0.000 0.995 49 V HN -0.020 nan 8.190 nan 0.000 0.471 50 K N 3.304 123.731 120.400 0.045 0.000 2.312 50 K HA 0.292 4.612 4.320 0.000 0.000 0.287 50 K C 1.050 177.675 176.600 0.041 0.000 1.062 50 K CA -0.279 56.031 56.287 0.038 0.000 0.934 50 K CB 0.950 33.468 32.500 0.032 0.000 1.027 50 K HN 0.589 nan 8.250 nan 0.000 0.478 51 L N 2.885 124.130 121.223 0.037 0.000 2.089 51 L HA -0.303 4.037 4.340 0.000 0.000 0.213 51 L C 1.139 178.034 176.870 0.042 0.000 1.079 51 L CA 1.774 56.637 54.840 0.039 0.000 0.758 51 L CB 0.021 42.099 42.059 0.032 0.000 0.891 51 L HN 0.693 nan 8.230 nan 0.000 0.433 52 E N -0.702 119.520 120.200 0.037 0.000 2.347 52 E HA -0.140 4.210 4.350 0.000 0.000 0.196 52 E C 1.128 177.756 176.600 0.047 0.000 1.008 52 E CA 0.815 57.237 56.400 0.037 0.000 0.852 52 E CB -0.282 29.435 29.700 0.027 0.000 0.783 52 E HN 0.585 nan 8.360 nan 0.000 0.505 53 N N 0.221 118.951 118.700 0.051 0.000 2.313 53 N HA 0.184 4.924 4.740 0.000 0.000 0.207 53 N C -0.635 174.933 175.510 0.097 0.000 1.141 53 N CA -0.049 53.039 53.050 0.065 0.000 0.830 53 N CB 0.426 38.944 38.487 0.053 0.000 1.008 53 N HN 0.074 nan 8.380 nan 0.000 0.481 54 I N 0.888 121.512 120.570 0.091 0.000 2.448 54 I HA 0.198 4.368 4.170 0.000 0.000 0.281 54 I C -1.005 175.169 176.117 0.095 0.000 1.027 54 I CA -0.799 60.556 61.300 0.093 0.000 1.111 54 I CB 1.254 39.294 38.000 0.066 0.000 1.236 54 I HN -0.122 nan 8.210 nan 0.000 0.452 55 D N 7.229 127.703 120.400 0.123 0.000 2.255 55 D HA 0.513 5.153 4.640 0.000 0.000 0.249 55 D C -0.151 176.169 176.300 0.032 0.000 1.078 55 D CA 0.127 54.188 54.000 0.102 0.000 0.896 55 D CB 2.125 43.039 40.800 0.190 0.000 1.194 55 D HN 0.306 nan 8.370 nan 0.000 0.429 56 I N 2.137 122.731 120.570 0.041 0.000 2.466 56 I HA 0.165 4.335 4.170 0.000 0.000 0.279 56 I C 0.320 176.449 176.117 0.020 0.000 1.033 56 I CA -0.496 60.831 61.300 0.045 0.000 1.123 56 I CB 1.127 39.182 38.000 0.092 0.000 1.237 56 I HN 0.070 nan 8.210 nan 0.000 0.460 57 E N 3.621 123.797 120.200 -0.039 0.000 2.239 57 E HA 0.664 5.014 4.350 0.000 0.000 0.261 57 E C -0.508 175.961 176.600 -0.219 0.000 1.016 57 E CA -0.560 55.790 56.400 -0.083 0.000 0.882 57 E CB 2.440 32.095 29.700 -0.075 0.000 1.190 57 E HN 0.584 nan 8.360 nan 0.000 0.415 58 S N -0.573 114.977 115.700 -0.249 0.000 2.579 58 S HA 0.669 5.139 4.470 0.000 0.000 0.272 58 S C -0.808 173.672 174.600 -0.201 0.000 1.141 58 S CA -0.768 57.171 58.200 -0.435 0.000 0.843 58 S CB 1.329 64.159 63.200 -0.618 0.000 1.122 58 S HN 0.370 nan 8.310 nan 0.000 0.468 59 V N -1.581 118.241 119.914 -0.153 0.000 3.141 59 V HA 0.700 4.820 4.120 0.000 0.000 0.312 59 V C -2.514 173.602 176.094 0.036 0.000 1.157 59 V CA -2.371 59.907 62.300 -0.037 0.000 1.041 59 V CB 0.688 32.498 31.823 -0.022 0.000 1.071 59 V HN 0.632 nan 8.190 nan 0.000 0.441 60 P HA 0.097 nan 4.420 nan 0.000 0.208 60 P C 0.606 178.065 177.300 0.265 0.000 1.189 60 P CA 2.100 65.302 63.100 0.170 0.000 0.931 60 P CB -0.098 31.704 31.700 0.171 0.000 0.783 61 G N -2.713 106.213 108.800 0.210 0.000 2.788 61 G HA2 0.335 4.295 3.960 0.000 0.000 0.293 61 G HA3 0.335 4.295 3.960 0.000 0.000 0.293 61 G C 0.732 175.682 174.900 0.084 0.000 1.305 61 G CA -0.174 45.002 45.100 0.126 0.000 1.005 61 G HN -0.081 nan 8.290 nan 0.000 0.496 62 S N -0.693 115.028 115.700 0.034 0.000 2.402 62 S HA -0.147 4.323 4.470 0.000 0.000 0.233 62 S C 1.599 176.233 174.600 0.057 0.000 1.030 62 S CA 1.340 59.559 58.200 0.031 0.000 1.003 62 S CB -0.309 62.897 63.200 0.010 0.000 0.813 62 S HN 0.614 nan 8.310 nan 0.000 0.477 63 W N 2.273 123.528 121.300 -0.074 0.000 2.350 63 W HA -0.177 4.483 4.660 0.000 0.000 0.289 63 W C 1.058 177.553 176.519 -0.041 0.000 1.215 63 W CA 1.498 58.807 57.345 -0.059 0.000 1.236 63 W CB -0.142 29.290 29.460 -0.048 0.000 1.130 63 W HN 0.316 nan 8.180 nan 0.000 0.541 64 E N 0.580 120.805 120.200 0.041 0.000 2.435 64 E HA -0.056 4.294 4.350 0.000 0.000 0.195 64 E C 2.147 178.679 176.600 -0.115 0.000 1.029 64 E CA 0.429 56.799 56.400 -0.051 0.000 0.865 64 E CB -0.640 29.096 29.700 0.059 0.000 0.833 64 E HN 0.279 nan 8.360 nan 0.000 0.510 65 L N 0.844 121.999 121.223 -0.113 0.000 1.990 65 L HA -0.195 4.145 4.340 0.000 0.000 0.213 65 L C -0.621 176.157 176.870 -0.154 0.000 1.072 65 L CA 1.757 56.525 54.840 -0.119 0.000 0.755 65 L CB -1.368 40.626 42.059 -0.109 0.000 0.889 65 L HN 0.189 nan 8.230 nan 0.000 0.432 66 P HA -0.187 nan 4.420 nan 0.000 0.215 66 P C 1.425 178.622 177.300 -0.172 0.000 1.153 66 P CA 1.310 64.290 63.100 -0.200 0.000 0.853 66 P CB -0.043 31.500 31.700 -0.262 0.000 0.788 67 Q N -0.930 118.752 119.800 -0.195 0.000 2.079 67 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 67 Q C 2.433 178.379 176.000 -0.091 0.000 0.974 67 Q CA 1.661 57.382 55.803 -0.137 0.000 0.840 67 Q CB -1.161 27.496 28.738 -0.135 0.000 0.898 67 Q HN 0.276 nan 8.270 nan 0.000 0.430 68 G N 1.512 110.258 108.800 -0.091 0.000 2.421 68 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 68 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 68 G C 1.480 176.335 174.900 -0.074 0.000 1.171 68 G CA 0.579 45.636 45.100 -0.071 0.000 0.775 68 G HN 0.200 nan 8.290 nan 0.000 0.543 69 I N 0.029 120.543 120.570 -0.093 0.000 2.179 69 I HA -0.159 4.011 4.170 0.000 0.000 0.242 69 I C 2.856 178.935 176.117 -0.063 0.000 1.088 69 I CA 1.114 62.358 61.300 -0.094 0.000 1.357 69 I CB -0.269 37.666 38.000 -0.110 0.000 1.051 69 I HN 0.105 nan 8.210 nan 0.000 0.409 70 R N 1.233 121.695 120.500 -0.064 0.000 2.094 70 R HA -0.243 4.097 4.340 0.000 0.000 0.239 70 R C 2.375 178.663 176.300 -0.020 0.000 1.137 70 R CA 1.978 58.052 56.100 -0.043 0.000 0.943 70 R CB -0.376 29.891 30.300 -0.054 0.000 0.850 70 R HN 0.378 nan 8.270 nan 0.000 0.433 71 A N 0.414 123.220 122.820 -0.023 0.000 1.849 71 A HA -0.202 4.118 4.320 0.000 0.000 0.217 71 A C 2.297 179.892 177.584 0.017 0.000 1.202 71 A CA 2.281 54.314 52.037 -0.005 0.000 0.629 71 A CB -0.942 18.052 19.000 -0.010 0.000 0.834 71 A HN 0.486 nan 8.150 nan 0.000 0.447 72 S N -0.136 115.575 115.700 0.018 0.000 2.370 72 S HA -0.139 4.331 4.470 0.000 0.000 0.226 72 S C 1.762 176.450 174.600 0.148 0.000 1.033 72 S CA 1.412 59.656 58.200 0.074 0.000 1.011 72 S CB -0.426 62.787 63.200 0.022 0.000 0.852 72 S HN 0.448 nan 8.310 nan 0.000 0.457 73 I N 1.715 122.341 120.570 0.094 0.000 2.423 73 I HA -0.168 4.002 4.170 0.000 0.000 0.254 73 I C 2.445 178.615 176.117 0.088 0.000 1.151 73 I CA 1.025 62.399 61.300 0.124 0.000 1.421 73 I CB -1.593 36.438 38.000 0.052 0.000 1.079 73 I HN 0.249 nan 8.210 nan 0.000 0.431 74 A N 0.348 123.200 122.820 0.054 0.000 1.903 74 A HA -0.079 4.241 4.320 0.000 0.000 0.213 74 A C 2.397 179.997 177.584 0.026 0.000 1.185 74 A CA 0.489 52.543 52.037 0.029 0.000 0.628 74 A CB -0.224 18.785 19.000 0.015 0.000 0.830 74 A HN 0.169 nan 8.150 nan 0.000 0.446 75 R N 0.576 121.100 120.500 0.040 0.000 2.088 75 R HA -0.038 4.302 4.340 0.000 0.000 0.232 75 R C 0.215 176.515 176.300 0.000 0.000 1.136 75 R CA 1.296 57.412 56.100 0.027 0.000 0.926 75 R CB -0.852 29.475 30.300 0.045 0.000 0.837 75 R HN 0.557 nan 8.270 nan 0.000 0.429 76 N N -0.682 118.017 118.700 -0.001 0.000 2.938 76 N HA 0.228 4.968 4.740 0.000 0.000 0.335 76 N C -0.625 174.758 175.510 -0.213 0.000 1.358 76 N CA -0.354 52.605 53.050 -0.152 0.000 0.812 76 N CB 0.660 38.967 38.487 -0.301 0.000 1.233 76 N HN -0.161 nan 8.380 nan 0.000 0.593 77 T N 0.569 114.869 114.554 -0.423 0.000 2.841 77 T HA 0.569 4.919 4.350 0.000 0.000 0.285 77 T C -1.269 173.126 174.700 -0.509 0.000 0.991 77 T CA -0.279 61.641 62.100 -0.301 0.000 0.966 77 T CB 0.348 69.118 68.868 -0.164 0.000 0.962 77 T HN 0.224 nan 8.240 nan 0.000 0.438 78 Y N 0.491 120.786 120.300 -0.008 0.000 2.602 78 Y HA 0.406 4.956 4.550 0.000 0.000 0.342 78 Y C 1.138 177.033 175.900 -0.008 0.000 1.029 78 Y CA -1.100 56.995 58.100 -0.007 0.000 1.080 78 Y CB 1.444 39.899 38.460 -0.009 0.000 1.284 78 Y HN 0.549 nan 8.280 nan 0.000 0.485 79 D N 0.571 121.071 120.400 0.166 0.000 2.366 79 D HA 0.342 4.983 4.640 0.000 0.000 0.205 79 D C -0.084 176.257 176.300 0.068 0.000 1.022 79 D CA 0.700 54.750 54.000 0.084 0.000 0.868 79 D CB 0.753 41.587 40.800 0.056 0.000 0.953 79 D HN 0.472 nan 8.370 nan 0.000 0.514 80 A N 0.383 123.251 122.820 0.080 0.000 2.599 80 A HA 0.506 4.827 4.320 0.000 0.000 0.294 80 A C -1.617 175.957 177.584 -0.017 0.000 1.055 80 A CA -0.622 51.428 52.037 0.023 0.000 0.683 80 A CB 1.848 20.852 19.000 0.006 0.000 1.278 80 A HN -0.038 nan 8.150 nan 0.000 0.412 81 V N 1.759 121.636 119.914 -0.062 0.000 2.925 81 V HA 0.840 4.960 4.120 0.000 0.000 0.311 81 V C -1.497 174.534 176.094 -0.105 0.000 1.104 81 V CA -0.800 61.425 62.300 -0.125 0.000 0.954 81 V CB 1.738 33.458 31.823 -0.171 0.000 1.022 81 V HN 0.818 nan 8.190 nan 0.000 0.427 82 I N 5.337 125.844 120.570 -0.104 0.000 2.389 82 I HA 0.593 4.763 4.170 0.000 0.000 0.288 82 I C 0.654 176.702 176.117 -0.115 0.000 0.999 82 I CA -0.551 60.690 61.300 -0.099 0.000 1.129 82 I CB 1.806 39.791 38.000 -0.024 0.000 1.288 82 I HN 0.816 nan 8.210 nan 0.000 0.444 83 G N 7.462 116.160 108.800 -0.170 0.000 2.319 83 G HA2 0.704 4.664 3.960 0.000 0.000 0.308 83 G HA3 0.704 4.664 3.960 0.000 0.000 0.308 83 G C -0.665 174.127 174.900 -0.179 0.000 1.117 83 G CA -0.308 44.700 45.100 -0.153 0.000 0.903 83 G HN 0.498 nan 8.290 nan 0.000 0.436 84 I N 1.850 122.382 120.570 -0.063 0.000 2.465 84 I HA 0.717 4.887 4.170 0.000 0.000 0.291 84 I C 0.417 176.566 176.117 0.055 0.000 1.014 84 I CA -0.551 60.739 61.300 -0.016 0.000 1.093 84 I CB 2.444 40.520 38.000 0.127 0.000 1.267 84 I HN 0.672 nan 8.210 nan 0.000 0.431 85 G N 4.157 112.981 108.800 0.040 0.000 2.601 85 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 85 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 85 G C -1.906 173.048 174.900 0.089 0.000 1.456 85 G CA -0.553 44.595 45.100 0.080 0.000 0.804 85 G HN 0.554 nan 8.290 nan 0.000 0.499 86 V N -0.198 119.786 119.914 0.117 0.000 2.569 86 V HA 0.838 4.958 4.120 0.000 0.000 0.301 86 V C -1.083 175.096 176.094 0.142 0.000 1.044 86 V CA -0.899 61.478 62.300 0.128 0.000 0.874 86 V CB 1.105 33.008 31.823 0.134 0.000 1.002 86 V HN 0.708 nan 8.190 nan 0.000 0.424 87 L N 6.724 128.048 121.223 0.168 0.000 2.307 87 L HA 0.646 4.986 4.340 0.000 0.000 0.284 87 L C -0.346 176.747 176.870 0.371 0.000 1.023 87 L CA -0.452 54.537 54.840 0.248 0.000 0.810 87 L CB 1.782 43.956 42.059 0.191 0.000 1.231 87 L HN 0.581 nan 8.230 nan 0.000 0.423 88 I N 3.385 124.116 120.570 0.268 0.000 2.433 88 I HA 0.306 4.476 4.170 0.000 0.000 0.292 88 I C 0.116 176.141 176.117 -0.154 0.000 1.001 88 I CA -1.074 60.256 61.300 0.050 0.000 1.119 88 I CB 1.733 39.758 38.000 0.041 0.000 1.289 88 I HN 0.451 nan 8.210 nan 0.000 0.438 89 K N 3.976 123.944 120.400 -0.719 0.000 2.484 89 K HA 0.188 4.508 4.320 0.000 0.000 0.280 89 K C 0.103 176.544 176.600 -0.266 0.000 1.013 89 K CA 0.257 56.043 56.287 -0.836 0.000 1.029 89 K CB 0.820 32.804 32.500 -0.860 0.000 0.902 89 K HN 0.906 nan 8.250 nan 0.000 0.481 90 G N 1.300 110.038 108.800 -0.103 0.000 3.008 90 G HA2 0.165 4.125 3.960 0.000 0.000 0.181 90 G HA3 0.165 4.125 3.960 0.000 0.000 0.181 90 G C 0.486 175.374 174.900 -0.020 0.000 1.309 90 G CA -0.348 44.736 45.100 -0.027 0.000 1.009 90 G HN 0.519 nan 8.290 nan 0.000 0.584 91 S N -0.614 115.088 115.700 0.003 0.000 2.478 91 S HA 0.106 4.576 4.470 0.000 0.000 0.222 91 S C 1.407 176.023 174.600 0.028 0.000 1.008 91 S CA 1.029 59.233 58.200 0.006 0.000 0.928 91 S CB -0.149 63.054 63.200 0.004 0.000 0.781 91 S HN 0.930 nan 8.310 nan 0.000 0.518 92 T N -0.930 113.657 114.554 0.056 0.000 2.876 92 T HA 0.422 4.772 4.350 0.000 0.000 0.277 92 T C 0.862 175.637 174.700 0.124 0.000 0.997 92 T CA -0.739 61.414 62.100 0.089 0.000 0.966 92 T CB 0.504 69.434 68.868 0.103 0.000 1.312 92 T HN -0.145 nan 8.240 nan 0.000 0.598 93 M N 0.254 119.946 119.600 0.153 0.000 2.561 93 M HA 0.068 4.548 4.480 0.000 0.000 0.238 93 M C 1.853 178.233 176.300 0.133 0.000 1.131 93 M CA 0.423 55.786 55.300 0.105 0.000 1.046 93 M CB -1.533 31.164 32.600 0.161 0.000 1.532 93 M HN 0.785 nan 8.290 nan 0.000 0.497 94 H N 0.216 119.368 119.070 0.136 0.000 2.321 94 H HA -0.256 4.300 4.556 0.000 0.000 0.295 94 H C 1.913 177.303 175.328 0.104 0.000 1.102 94 H CA 2.291 58.420 56.048 0.135 0.000 1.266 94 H CB -0.238 29.577 29.762 0.089 0.000 1.363 94 H HN 0.375 nan 8.280 nan 0.000 0.492 95 F N 1.909 121.897 119.950 0.064 0.000 2.065 95 F HA -0.229 4.298 4.527 0.000 0.000 0.298 95 F C 2.280 178.019 175.800 -0.101 0.000 1.112 95 F CA 2.074 60.069 58.000 -0.007 0.000 1.212 95 F CB -0.287 38.715 39.000 0.004 0.000 0.975 95 F HN 0.129 nan 8.300 nan 0.000 0.476 96 E N -0.282 119.793 120.200 -0.207 0.000 2.058 96 E HA -0.229 4.121 4.350 0.000 0.000 0.194 96 E C 2.004 178.325 176.600 -0.465 0.000 0.997 96 E CA 2.200 58.334 56.400 -0.444 0.000 0.801 96 E CB -0.779 28.638 29.700 -0.471 0.000 0.746 96 E HN 0.574 nan 8.360 nan 0.000 0.450 97 Y N 0.118 120.343 120.300 -0.125 0.000 2.200 97 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 97 Y C 2.121 177.944 175.900 -0.128 0.000 1.137 97 Y CA 0.453 58.484 58.100 -0.115 0.000 1.163 97 Y CB -0.409 37.985 38.460 -0.111 0.000 0.988 97 Y HN 0.044 nan 8.280 nan 0.000 0.518 98 I N -0.766 119.741 120.570 -0.105 0.000 2.179 98 I HA -0.284 3.886 4.170 0.000 0.000 0.242 98 I C 2.320 178.410 176.117 -0.045 0.000 1.088 98 I CA 1.379 62.654 61.300 -0.041 0.000 1.357 98 I CB -1.548 36.369 38.000 -0.140 0.000 1.051 98 I HN 0.128 nan 8.210 nan 0.000 0.409 99 S N 0.372 115.928 115.700 -0.240 0.000 2.359 99 S HA -0.279 4.191 4.470 0.000 0.000 0.223 99 S C 1.976 176.486 174.600 -0.151 0.000 1.039 99 S CA 1.917 59.945 58.200 -0.286 0.000 1.042 99 S CB -0.364 62.490 63.200 -0.577 0.000 0.915 99 S HN 0.501 nan 8.310 nan 0.000 0.439 100 E N 0.898 121.042 120.200 -0.093 0.000 2.051 100 E HA -0.161 4.189 4.350 0.000 0.000 0.192 100 E C 2.182 178.867 176.600 0.142 0.000 0.991 100 E CA 1.052 57.474 56.400 0.038 0.000 0.799 100 E CB -0.266 29.495 29.700 0.102 0.000 0.748 100 E HN 0.472 nan 8.360 nan 0.000 0.449 101 A N 0.459 123.360 122.820 0.135 0.000 1.902 101 A HA -0.128 4.192 4.320 0.000 0.000 0.217 101 A C 2.400 179.988 177.584 0.006 0.000 1.181 101 A CA 1.439 53.558 52.037 0.136 0.000 0.623 101 A CB -0.615 18.549 19.000 0.274 0.000 0.818 101 A HN 0.235 nan 8.150 nan 0.000 0.443 102 V N -0.498 119.396 119.914 -0.033 0.000 2.358 102 V HA -0.202 3.918 4.120 0.000 0.000 0.246 102 V C 2.567 178.583 176.094 -0.130 0.000 1.047 102 V CA 1.884 64.109 62.300 -0.126 0.000 1.035 102 V CB -0.632 31.133 31.823 -0.096 0.000 0.658 102 V HN 0.364 nan 8.190 nan 0.000 0.452 103 V N -0.559 119.276 119.914 -0.131 0.000 2.343 103 V HA -0.254 3.866 4.120 0.000 0.000 0.247 103 V C 2.424 178.391 176.094 -0.213 0.000 1.051 103 V CA 1.940 64.126 62.300 -0.191 0.000 1.036 103 V CB -0.863 30.819 31.823 -0.235 0.000 0.654 103 V HN 0.611 nan 8.190 nan 0.000 0.451 104 H N 0.236 119.255 119.070 -0.085 0.000 2.387 104 H HA -0.084 4.472 4.556 0.000 0.000 0.299 104 H C 2.391 177.661 175.328 -0.097 0.000 1.090 104 H CA 1.651 57.654 56.048 -0.075 0.000 1.332 104 H CB -0.568 29.160 29.762 -0.055 0.000 1.386 104 H HN 0.489 nan 8.280 nan 0.000 0.516 105 G N 0.991 109.775 108.800 -0.026 0.000 2.446 105 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 105 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 105 G C 1.955 176.788 174.900 -0.112 0.000 1.168 105 G CA 0.615 45.652 45.100 -0.105 0.000 0.771 105 G HN 0.257 nan 8.290 nan 0.000 0.551 106 L N -0.498 120.649 121.223 -0.128 0.000 2.046 106 L HA -0.092 4.248 4.340 0.000 0.000 0.208 106 L C 2.832 179.642 176.870 -0.101 0.000 1.077 106 L CA 1.485 56.249 54.840 -0.126 0.000 0.747 106 L CB -0.378 41.593 42.059 -0.145 0.000 0.896 106 L HN 0.285 nan 8.230 nan 0.000 0.432 107 M N 0.049 119.593 119.600 -0.094 0.000 2.117 107 M HA -0.211 4.269 4.480 0.000 0.000 0.262 107 M C 2.348 178.620 176.300 -0.046 0.000 1.065 107 M CA 1.734 56.991 55.300 -0.070 0.000 1.114 107 M CB -0.457 32.102 32.600 -0.069 0.000 1.361 107 M HN 0.026 nan 8.290 nan 0.000 0.408 108 R N -0.697 119.780 120.500 -0.038 0.000 2.070 108 R HA -0.111 4.229 4.340 0.000 0.000 0.233 108 R C 1.873 178.148 176.300 -0.043 0.000 1.137 108 R CA 2.032 58.113 56.100 -0.031 0.000 0.945 108 R CB -0.631 29.650 30.300 -0.031 0.000 0.845 108 R HN 0.342 nan 8.270 nan 0.000 0.430 109 V N 0.739 120.618 119.914 -0.059 0.000 2.380 109 V HA -0.216 3.904 4.120 0.000 0.000 0.251 109 V C 2.376 178.442 176.094 -0.047 0.000 1.063 109 V CA 2.124 64.389 62.300 -0.058 0.000 1.055 109 V CB -0.885 30.892 31.823 -0.077 0.000 0.657 109 V HN 0.714 nan 8.190 nan 0.000 0.455 110 G N -0.620 108.149 108.800 -0.051 0.000 2.394 110 G HA2 -0.153 3.807 3.960 0.000 0.000 0.214 110 G HA3 -0.153 3.807 3.960 0.000 0.000 0.214 110 G C 1.539 176.421 174.900 -0.029 0.000 1.176 110 G CA 0.661 45.735 45.100 -0.042 0.000 0.786 110 G HN 0.459 nan 8.290 nan 0.000 0.533 111 L N 0.482 121.689 121.223 -0.028 0.000 2.141 111 L HA -0.033 4.307 4.340 0.000 0.000 0.209 111 L C 2.375 179.236 176.870 -0.017 0.000 1.094 111 L CA 0.935 55.763 54.840 -0.019 0.000 0.763 111 L CB -0.309 41.740 42.059 -0.016 0.000 0.908 111 L HN 0.114 nan 8.230 nan 0.000 0.437 112 D N -0.476 119.912 120.400 -0.020 0.000 2.103 112 D HA -0.133 4.507 4.640 0.000 0.000 0.199 112 D C 2.403 178.695 176.300 -0.013 0.000 0.978 112 D CA 1.722 55.712 54.000 -0.017 0.000 0.829 112 D CB -0.081 40.707 40.800 -0.021 0.000 0.981 112 D HN 0.273 nan 8.370 nan 0.000 0.464 113 S N -0.836 114.855 115.700 -0.014 0.000 2.436 113 S HA 0.120 4.591 4.470 0.000 0.000 0.228 113 S C 1.899 176.497 174.600 -0.003 0.000 1.014 113 S CA 1.289 59.485 58.200 -0.007 0.000 0.950 113 S CB 0.129 63.326 63.200 -0.005 0.000 0.784 113 S HN 0.349 nan 8.310 nan 0.000 0.504 114 G N 0.135 108.931 108.800 -0.006 0.000 2.176 114 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 114 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 114 G C 0.054 174.954 174.900 -0.000 0.000 0.979 114 G CA 0.108 45.206 45.100 -0.004 0.000 0.641 114 G HN 0.813 nan 8.290 nan 0.000 0.530 115 V N 2.063 121.978 119.914 0.002 0.000 2.432 115 V HA 0.448 4.568 4.120 0.000 0.000 0.275 115 V C -1.593 174.496 176.094 -0.008 0.000 1.043 115 V CA -1.604 60.701 62.300 0.008 0.000 0.925 115 V CB 1.439 33.276 31.823 0.025 0.000 0.985 115 V HN 0.096 nan 8.190 nan 0.000 0.466 116 P HA 0.116 nan 4.420 nan 0.000 0.264 116 P C -0.769 176.508 177.300 -0.039 0.000 1.193 116 P CA 0.205 63.292 63.100 -0.022 0.000 0.763 116 P CB 0.484 32.175 31.700 -0.015 0.000 0.810 117 V N 6.078 125.957 119.914 -0.057 0.000 2.407 117 V HA 0.256 4.376 4.120 0.000 0.000 0.291 117 V C 0.208 176.239 176.094 -0.104 0.000 1.018 117 V CA -0.585 61.665 62.300 -0.084 0.000 0.842 117 V CB 1.423 33.191 31.823 -0.092 0.000 0.996 117 V HN 0.356 nan 8.190 nan 0.000 0.426 118 I N 5.152 125.648 120.570 -0.123 0.000 2.365 118 I HA 0.307 4.477 4.170 0.000 0.000 0.291 118 I C -0.118 175.826 176.117 -0.288 0.000 1.004 118 I CA -0.374 60.827 61.300 -0.164 0.000 1.311 118 I CB 1.430 39.362 38.000 -0.114 0.000 1.401 118 I HN 0.457 nan 8.210 nan 0.000 0.491 119 L N 6.794 127.809 121.223 -0.348 0.000 2.295 119 L HA 0.515 4.856 4.340 0.000 0.000 0.288 119 L C 0.803 177.133 176.870 -0.900 0.000 1.079 119 L CA 0.451 55.024 54.840 -0.445 0.000 0.830 119 L CB 0.358 42.245 42.059 -0.286 0.000 1.200 119 L HN 0.687 nan 8.230 nan 0.000 0.438 120 G N 6.280 114.473 108.800 -1.013 0.000 4.433 120 G HA2 0.225 4.185 3.960 0.000 0.000 0.304 120 G HA3 0.225 4.185 3.960 0.000 0.000 0.304 120 G C -0.279 174.129 174.900 -0.820 0.000 1.254 120 G CA -0.303 43.666 45.100 -1.885 0.000 0.999 120 G HN 0.464 nan 8.290 nan 0.000 0.576 121 L N 1.314 122.256 121.223 -0.468 0.000 2.282 121 L HA 0.550 4.890 4.340 0.000 0.000 0.288 121 L C -0.621 176.235 176.870 -0.022 0.000 1.033 121 L CA -0.572 54.168 54.840 -0.166 0.000 0.807 121 L CB 1.587 43.554 42.059 -0.153 0.000 1.209 121 L HN -0.000 nan 8.230 nan 0.000 0.423 122 L N 4.118 125.385 121.223 0.074 0.000 2.296 122 L HA 0.404 4.744 4.340 0.000 0.000 0.286 122 L C 0.088 177.034 176.870 0.127 0.000 1.023 122 L CA -0.501 54.413 54.840 0.123 0.000 0.812 122 L CB 1.877 44.024 42.059 0.147 0.000 1.223 122 L HN 0.579 nan 8.230 nan 0.000 0.421 123 T N 0.552 115.194 114.554 0.147 0.000 3.155 123 T HA 0.520 4.870 4.350 0.000 0.000 0.384 123 T C -0.256 174.638 174.700 0.324 0.000 1.351 123 T CA -0.679 61.583 62.100 0.270 0.000 1.198 123 T CB 0.640 69.578 68.868 0.117 0.000 1.106 123 T HN 0.316 nan 8.240 nan 0.000 0.564 124 V N 1.547 121.610 119.914 0.249 0.000 3.096 124 V HA 0.585 4.705 4.120 0.000 0.000 0.319 124 V C 0.729 176.757 176.094 -0.110 0.000 1.103 124 V CA -1.206 61.141 62.300 0.079 0.000 1.016 124 V CB 1.312 33.168 31.823 0.055 0.000 1.090 124 V HN 0.456 nan 8.190 nan 0.000 0.449 125 L N 1.672 122.822 121.223 -0.120 0.000 2.270 125 L HA 0.280 4.620 4.340 0.000 0.000 0.210 125 L C 0.574 177.354 176.870 -0.150 0.000 1.104 125 L CA 1.181 55.901 54.840 -0.200 0.000 0.804 125 L CB -1.700 40.282 42.059 -0.129 0.000 0.937 125 L HN 1.115 nan 8.230 nan 0.000 0.450 126 N N -3.314 115.337 118.700 -0.081 0.000 2.710 126 N HA 0.067 4.807 4.740 0.000 0.000 0.257 126 N C 0.263 175.765 175.510 -0.014 0.000 1.327 126 N CA -0.559 52.461 53.050 -0.050 0.000 0.861 126 N CB 0.886 39.345 38.487 -0.046 0.000 1.532 126 N HN -0.199 nan 8.380 nan 0.000 0.499 127 E N 0.098 120.298 120.200 0.001 0.000 2.097 127 E HA -0.256 4.094 4.350 0.000 0.000 0.196 127 E C 0.704 177.319 176.600 0.026 0.000 1.000 127 E CA 1.935 58.347 56.400 0.021 0.000 0.804 127 E CB -0.000 29.713 29.700 0.022 0.000 0.740 127 E HN 0.667 nan 8.360 nan 0.000 0.454 128 E N 0.441 120.649 120.200 0.014 0.000 2.070 128 E HA -0.233 4.118 4.350 0.000 0.000 0.197 128 E C 2.151 178.778 176.600 0.045 0.000 1.004 128 E CA 1.682 58.096 56.400 0.022 0.000 0.805 128 E CB -0.257 29.439 29.700 -0.006 0.000 0.744 128 E HN 0.416 nan 8.360 nan 0.000 0.451 129 Q N -0.143 119.669 119.800 0.021 0.000 2.181 129 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 129 Q C 2.162 178.208 176.000 0.078 0.000 0.980 129 Q CA 1.324 57.151 55.803 0.041 0.000 0.862 129 Q CB -0.227 28.519 28.738 0.013 0.000 0.905 129 Q HN 0.327 nan 8.270 nan 0.000 0.429 130 A N 1.000 123.855 122.820 0.058 0.000 1.841 130 A HA -0.135 4.185 4.320 0.000 0.000 0.214 130 A C 2.089 179.699 177.584 0.042 0.000 1.195 130 A CA 0.974 53.041 52.037 0.050 0.000 0.611 130 A CB -0.723 18.311 19.000 0.058 0.000 0.835 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 L N -2.011 119.245 121.223 0.056 0.000 2.079 131 L HA -0.237 4.103 4.340 0.000 0.000 0.210 131 L C 2.601 179.507 176.870 0.060 0.000 1.081 131 L CA 1.886 56.754 54.840 0.045 0.000 0.752 131 L CB -0.718 41.372 42.059 0.053 0.000 0.896 131 L HN 0.571 nan 8.230 nan 0.000 0.433 132 Y N 1.035 121.317 120.300 -0.029 0.000 2.165 132 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 132 Y C 2.578 178.454 175.900 -0.041 0.000 1.155 132 Y CA 1.550 59.637 58.100 -0.021 0.000 1.164 132 Y CB -0.106 38.348 38.460 -0.010 0.000 0.978 132 Y HN 0.001 nan 8.280 nan 0.000 0.513 133 R N -0.602 119.870 120.500 -0.047 0.000 2.299 133 R HA 0.156 4.496 4.340 0.000 0.000 0.197 133 R C 1.709 177.848 176.300 -0.269 0.000 0.971 133 R CA 0.540 56.463 56.100 -0.295 0.000 1.030 133 R CB -0.060 29.950 30.300 -0.484 0.000 0.932 133 R HN 0.286 nan 8.270 nan 0.000 0.477 134 A N 0.006 122.727 122.820 -0.166 0.000 2.307 134 A HA 0.323 4.643 4.320 0.000 0.000 0.218 134 A C 1.337 178.824 177.584 -0.161 0.000 1.228 134 A CA 0.531 52.476 52.037 -0.152 0.000 0.857 134 A CB 0.059 19.012 19.000 -0.077 0.000 0.897 134 A HN 0.372 nan 8.150 nan 0.000 0.495 135 G N -1.638 107.046 108.800 -0.193 0.000 2.195 135 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 135 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 135 G C 0.013 174.834 174.900 -0.132 0.000 0.984 135 G CA 0.311 45.302 45.100 -0.183 0.000 0.633 135 G HN 0.325 nan 8.290 nan 0.000 0.525 136 L N 0.557 121.726 121.223 -0.091 0.000 2.479 136 L HA 0.479 4.819 4.340 0.000 0.000 0.249 136 L C 1.410 178.285 176.870 0.009 0.000 1.178 136 L CA 0.578 55.399 54.840 -0.031 0.000 0.811 136 L CB -0.276 41.782 42.059 -0.001 0.000 1.187 136 L HN 0.442 nan 8.230 nan 0.000 0.480 137 N N 0.633 119.362 118.700 0.049 0.000 2.708 137 N HA -0.248 4.492 4.740 0.000 0.000 0.251 137 N C 0.815 176.423 175.510 0.163 0.000 1.017 137 N CA 0.348 53.463 53.050 0.109 0.000 0.742 137 N CB -1.068 37.511 38.487 0.153 0.000 0.943 137 N HN 1.050 nan 8.380 nan 0.000 0.539 138 G N -2.183 106.655 108.800 0.063 0.000 2.175 138 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 138 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 138 G C 0.411 175.255 174.900 -0.092 0.000 0.982 138 G CA 0.100 45.236 45.100 0.061 0.000 0.641 138 G HN 0.775 nan 8.290 nan 0.000 0.527 139 G N -0.911 107.624 108.800 -0.441 0.000 2.547 139 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 139 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 139 G C -0.400 174.276 174.900 -0.373 0.000 1.211 139 G CA 0.025 44.534 45.100 -0.985 0.000 0.950 139 G HN 0.885 nan 8.290 nan 0.000 0.504 140 H N 0.270 119.122 119.070 -0.364 0.000 2.562 140 H HA 0.281 4.837 4.556 0.000 0.000 0.314 140 H C 0.234 175.503 175.328 -0.100 0.000 1.079 140 H CA -0.797 55.139 56.048 -0.187 0.000 1.349 140 H CB 0.797 30.460 29.762 -0.165 0.000 1.432 140 H HN 0.340 nan 8.280 nan 0.000 0.479 141 N N 3.525 121.893 118.700 -0.553 0.000 2.431 141 N HA -0.059 4.681 4.740 0.000 0.000 0.265 141 N C 0.100 175.115 175.510 -0.825 0.000 1.184 141 N CA 0.238 52.981 53.050 -0.511 0.000 0.943 141 N CB 0.228 38.508 38.487 -0.346 0.000 1.080 141 N HN 0.702 nan 8.380 nan 0.000 0.477 142 H N 2.027 120.567 119.070 -0.883 0.000 2.524 142 H HA 0.089 4.645 4.556 0.000 0.000 0.282 142 H C 1.779 176.174 175.328 -1.554 0.000 1.016 142 H CA 1.109 56.508 56.048 -1.083 0.000 1.270 142 H CB -0.017 29.194 29.762 -0.918 0.000 1.394 142 H HN 0.733 nan 8.280 nan 0.000 0.568 143 G N 0.180 108.344 108.800 -1.059 0.000 2.448 143 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 143 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 143 G C 1.450 176.148 174.900 -0.336 0.000 1.127 143 G CA 0.855 45.567 45.100 -0.646 0.000 0.766 143 G HN 0.476 nan 8.290 nan 0.000 0.552 144 N N 0.706 119.192 118.700 -0.356 0.000 2.058 144 N HA -0.104 4.636 4.740 0.000 0.000 0.191 144 N C 1.614 177.060 175.510 -0.108 0.000 1.037 144 N CA 1.116 54.067 53.050 -0.165 0.000 0.848 144 N CB -0.120 38.284 38.487 -0.138 0.000 1.021 144 N HN 0.129 nan 8.380 nan 0.000 0.422 145 D N 0.480 120.754 120.400 -0.209 0.000 2.133 145 D HA -0.176 4.464 4.640 0.000 0.000 0.195 145 D C 1.683 178.041 176.300 0.096 0.000 0.997 145 D CA 0.926 54.887 54.000 -0.065 0.000 0.840 145 D CB -0.341 40.391 40.800 -0.113 0.000 0.947 145 D HN 0.425 nan 8.370 nan 0.000 0.452 146 W N 1.424 122.722 121.300 -0.004 0.000 2.358 146 W HA 0.009 4.670 4.660 0.000 0.000 0.303 146 W C 2.609 179.107 176.519 -0.034 0.000 1.208 146 W CA 0.844 58.182 57.345 -0.012 0.000 1.274 146 W CB -1.540 27.919 29.460 -0.002 0.000 1.138 146 W HN 0.025 nan 8.180 nan 0.000 0.515 147 G N 0.337 109.238 108.800 0.167 0.000 2.459 147 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 147 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 147 G C 1.729 176.588 174.900 -0.068 0.000 1.183 147 G CA 1.861 46.996 45.100 0.059 0.000 0.776 147 G HN 0.249 nan 8.290 nan 0.000 0.552 148 S N 1.217 116.873 115.700 -0.072 0.000 2.383 148 S HA -0.046 4.424 4.470 0.000 0.000 0.229 148 S C 2.747 177.252 174.600 -0.157 0.000 1.030 148 S CA 1.280 59.330 58.200 -0.249 0.000 1.002 148 S CB -0.409 62.811 63.200 0.033 0.000 0.829 148 S HN 0.623 nan 8.310 nan 0.000 0.467 149 A N 1.695 124.506 122.820 -0.014 0.000 1.902 149 A HA 0.137 4.457 4.320 0.000 0.000 0.217 149 A C 2.388 179.961 177.584 -0.019 0.000 1.181 149 A CA 1.649 53.693 52.037 0.013 0.000 0.623 149 A CB -1.138 17.912 19.000 0.084 0.000 0.818 149 A HN 0.516 nan 8.150 nan 0.000 0.443 150 A N -0.463 122.346 122.820 -0.018 0.000 1.883 150 A HA -0.046 4.274 4.320 0.000 0.000 0.217 150 A C 2.251 179.802 177.584 -0.055 0.000 1.186 150 A CA 1.929 53.949 52.037 -0.027 0.000 0.624 150 A CB -1.070 17.923 19.000 -0.011 0.000 0.822 150 A HN 0.404 nan 8.150 nan 0.000 0.444 151 V N 0.023 119.862 119.914 -0.124 0.000 2.255 151 V HA -0.303 3.817 4.120 0.000 0.000 0.247 151 V C 2.569 178.616 176.094 -0.078 0.000 1.051 151 V CA 2.456 64.675 62.300 -0.136 0.000 1.018 151 V CB -0.774 30.851 31.823 -0.330 0.000 0.641 151 V HN 0.788 nan 8.190 nan 0.000 0.445 152 E N -0.497 119.654 120.200 -0.082 0.000 2.058 152 E HA -0.257 4.093 4.350 0.000 0.000 0.194 152 E C 2.303 178.896 176.600 -0.012 0.000 0.997 152 E CA 1.602 57.986 56.400 -0.026 0.000 0.801 152 E CB -0.089 29.604 29.700 -0.013 0.000 0.746 152 E HN 0.355 nan 8.360 nan 0.000 0.450 153 M N 0.069 119.660 119.600 -0.015 0.000 2.159 153 M HA -0.053 4.427 4.480 0.000 0.000 0.263 153 M C 2.386 178.684 176.300 -0.003 0.000 1.063 153 M CA 1.467 56.763 55.300 -0.008 0.000 1.110 153 M CB -1.377 31.217 32.600 -0.011 0.000 1.374 153 M HN 0.270 nan 8.290 nan 0.000 0.411 154 G N 0.433 109.230 108.800 -0.004 0.000 2.421 154 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 154 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 154 G C 1.702 176.608 174.900 0.009 0.000 1.171 154 G CA 0.549 45.653 45.100 0.007 0.000 0.775 154 G HN 0.401 nan 8.290 nan 0.000 0.543 155 L N 0.071 121.299 121.223 0.008 0.000 1.994 155 L HA -0.066 4.274 4.340 0.000 0.000 0.208 155 L C 2.928 179.804 176.870 0.010 0.000 1.071 155 L CA 1.446 56.293 54.840 0.012 0.000 0.745 155 L CB -0.427 41.642 42.059 0.016 0.000 0.892 155 L HN 0.174 nan 8.230 nan 0.000 0.431 156 K N 0.205 120.610 120.400 0.008 0.000 2.281 156 K HA -0.145 4.176 4.320 0.000 0.000 0.203 156 K C 2.136 178.740 176.600 0.006 0.000 1.046 156 K CA 1.149 57.440 56.287 0.007 0.000 0.938 156 K CB -0.226 32.277 32.500 0.006 0.000 0.737 156 K HN 0.316 nan 8.250 nan 0.000 0.458 157 A N 1.544 124.368 122.820 0.006 0.000 1.930 157 A HA -0.038 4.282 4.320 0.000 0.000 0.217 157 A C 1.316 178.904 177.584 0.006 0.000 1.175 157 A CA 0.783 52.823 52.037 0.006 0.000 0.627 157 A CB -0.333 18.672 19.000 0.008 0.000 0.815 157 A HN 0.095 nan 8.150 nan 0.000 0.443 158 L N 0.000 121.227 121.223 0.007 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.006 0.000 0.813 158 L CB 0.000 42.064 42.059 0.008 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502