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 2cyx_1_A DATA FIRST_RESID -4 DATA SEQUENCE GSEFXMAGTA LKRLMAEYKQ LTLNPPEGIV AGPMNEENFF EWEALIMGPE DATA SEQUENCE DTCFEFGVFP AILSFPLDYP LSPPKMRFTC EMFHPNIYPD GRVCISILHA DATA SEQUENCE PGDDPMGYES SAERWSPVQS VEKILLSVVS MLAEPNDESG ANVDASKMWR DATA SEQUENCE DDREQFYKIA KQIVQKSLGL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -4 G C 0.000 174.926 174.900 0.044 0.000 0.946 -4 G CA 0.000 45.116 45.100 0.026 0.000 0.502 -3 S N -0.187 115.547 115.700 0.058 0.000 2.671 -3 S HA 0.127 4.599 4.470 0.003 0.000 0.331 -3 S C 0.408 175.087 174.600 0.133 0.000 1.182 -3 S CA 0.119 58.380 58.200 0.101 0.000 1.276 -3 S CB 0.105 63.368 63.200 0.106 0.000 1.360 -3 S HN 0.528 nan 8.310 nan 0.000 0.563 -2 E N 2.547 122.813 120.200 0.110 0.000 2.379 -2 E HA 0.091 4.443 4.350 0.003 0.000 0.209 -2 E C -0.060 176.609 176.600 0.114 0.000 1.284 -2 E CA -0.251 56.199 56.400 0.083 0.000 1.333 -2 E CB -0.124 29.605 29.700 0.048 0.000 1.307 -2 E HN 0.797 nan 8.360 nan 0.000 0.441 2 A N 0.858 123.681 122.820 0.005 0.000 1.877 2 A HA 0.081 4.403 4.320 0.003 0.000 0.216 2 A C 2.015 179.663 177.584 0.108 0.000 1.186 2 A CA 2.329 54.410 52.037 0.074 0.000 0.620 2 A CB -1.322 17.682 19.000 0.007 0.000 0.822 2 A HN 0.590 nan 8.150 nan 0.000 0.443 3 G N -1.284 107.500 108.800 -0.027 0.000 2.422 3 G HA2 -0.141 3.820 3.960 0.003 0.000 0.218 3 G HA3 -0.141 3.820 3.960 0.003 0.000 0.218 3 G C 1.537 176.346 174.900 -0.151 0.000 1.146 3 G CA 1.650 46.708 45.100 -0.069 0.000 0.769 3 G HN 0.440 nan 8.290 nan 0.000 0.547 4 T N 1.452 115.830 114.554 -0.293 0.000 2.777 4 T HA 0.091 4.443 4.350 0.003 0.000 0.266 4 T C 2.834 177.479 174.700 -0.091 0.000 1.040 4 T CA 1.314 63.248 62.100 -0.277 0.000 1.141 4 T CB -0.298 68.324 68.868 -0.410 0.000 0.868 4 T HN 0.363 nan 8.240 nan 0.000 0.444 5 A N 1.483 124.314 122.820 0.019 0.000 1.877 5 A HA 0.003 4.325 4.320 0.003 0.000 0.216 5 A C 2.292 179.878 177.584 0.003 0.000 1.186 5 A CA 1.110 53.233 52.037 0.144 0.000 0.620 5 A CB -0.941 18.285 19.000 0.377 0.000 0.822 5 A HN 0.457 nan 8.150 nan 0.000 0.443 6 L N -0.503 120.708 121.223 -0.020 0.000 1.989 6 L HA -0.241 4.101 4.340 0.003 0.000 0.211 6 L C 2.529 179.263 176.870 -0.227 0.000 1.071 6 L CA 2.234 56.945 54.840 -0.215 0.000 0.749 6 L CB -0.424 41.594 42.059 -0.069 0.000 0.890 6 L HN 0.427 nan 8.230 nan 0.000 0.431 7 K N -0.799 119.512 120.400 -0.148 0.000 2.097 7 K HA -0.245 4.077 4.320 0.003 0.000 0.206 7 K C 2.126 178.679 176.600 -0.079 0.000 1.049 7 K CA 1.255 57.464 56.287 -0.130 0.000 0.933 7 K CB -0.151 32.289 32.500 -0.099 0.000 0.717 7 K HN 0.131 nan 8.250 nan 0.000 0.442 8 R N 1.427 121.902 120.500 -0.043 0.000 2.073 8 R HA -0.099 4.243 4.340 0.003 0.000 0.234 8 R C 1.964 178.299 176.300 0.058 0.000 1.134 8 R CA 1.270 57.381 56.100 0.018 0.000 0.952 8 R CB -0.782 29.545 30.300 0.045 0.000 0.850 8 R HN 0.031 nan 8.270 nan 0.000 0.433 9 L N 0.304 121.526 121.223 -0.002 0.000 2.046 9 L HA -0.050 4.292 4.340 0.003 0.000 0.208 9 L C 2.323 179.339 176.870 0.242 0.000 1.077 9 L CA 1.909 56.748 54.840 -0.001 0.000 0.747 9 L CB -0.791 41.138 42.059 -0.216 0.000 0.896 9 L HN 0.300 nan 8.230 nan 0.000 0.432 10 M N -1.624 117.975 119.600 -0.002 0.000 2.117 10 M HA -0.200 4.282 4.480 0.003 0.000 0.262 10 M C 2.298 178.702 176.300 0.174 0.000 1.065 10 M CA 1.784 57.086 55.300 0.003 0.000 1.114 10 M CB -0.516 31.906 32.600 -0.296 0.000 1.361 10 M HN 0.289 nan 8.290 nan 0.000 0.408 11 A N 0.394 123.270 122.820 0.094 0.000 1.877 11 A HA -0.190 4.132 4.320 0.003 0.000 0.216 11 A C 1.965 179.636 177.584 0.145 0.000 1.186 11 A CA 1.802 53.894 52.037 0.092 0.000 0.620 11 A CB -0.748 18.280 19.000 0.047 0.000 0.822 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 E N -1.770 118.545 120.200 0.192 0.000 2.110 12 E HA -0.223 4.129 4.350 0.003 0.000 0.193 12 E C 1.856 178.647 176.600 0.319 0.000 0.988 12 E CA 1.479 58.013 56.400 0.223 0.000 0.804 12 E CB -0.294 29.531 29.700 0.209 0.000 0.745 12 E HN 0.801 nan 8.360 nan 0.000 0.458 13 Y N 2.012 122.518 120.300 0.344 0.000 2.163 13 Y HA -0.209 4.340 4.550 -0.001 0.000 0.288 13 Y C 2.300 178.278 175.900 0.130 0.000 1.136 13 Y CA 1.632 59.893 58.100 0.269 0.000 1.147 13 Y CB -0.046 38.561 38.460 0.245 0.000 0.987 13 Y HN -0.215 nan 8.280 nan 0.000 0.509 14 K N 0.123 120.558 120.400 0.058 0.000 2.044 14 K HA -0.339 3.982 4.320 0.003 0.000 0.210 14 K C 2.175 178.713 176.600 -0.103 0.000 1.049 14 K CA 2.216 58.472 56.287 -0.051 0.000 0.927 14 K CB -0.313 32.215 32.500 0.048 0.000 0.713 14 K HN 0.401 nan 8.250 nan 0.000 0.443 15 Q N 1.011 120.796 119.800 -0.025 0.000 2.084 15 Q HA -0.070 4.272 4.340 0.003 0.000 0.202 15 Q C 2.130 178.103 176.000 -0.045 0.000 0.978 15 Q CA 1.481 57.273 55.803 -0.017 0.000 0.844 15 Q CB -0.278 28.477 28.738 0.028 0.000 0.898 15 Q HN 0.432 nan 8.270 nan 0.000 0.426 16 L N -0.417 120.774 121.223 -0.053 0.000 2.131 16 L HA -0.163 4.178 4.340 0.003 0.000 0.210 16 L C 2.236 179.019 176.870 -0.146 0.000 1.092 16 L CA 1.526 56.334 54.840 -0.054 0.000 0.759 16 L CB -0.529 41.538 42.059 0.014 0.000 0.903 16 L HN 0.274 nan 8.230 nan 0.000 0.435 17 T N -0.226 114.154 114.554 -0.290 0.000 2.701 17 T HA -0.107 4.244 4.350 0.003 0.000 0.263 17 T C 1.676 176.289 174.700 -0.146 0.000 1.040 17 T CA 1.090 63.014 62.100 -0.294 0.000 1.147 17 T CB -0.009 68.591 68.868 -0.447 0.000 0.865 17 T HN 0.031 nan 8.240 nan 0.000 0.426 18 L N 0.889 122.045 121.223 -0.112 0.000 2.418 18 L HA 0.274 4.616 4.340 0.003 0.000 0.218 18 L C 1.153 177.998 176.870 -0.042 0.000 1.125 18 L CA 1.108 55.911 54.840 -0.062 0.000 0.835 18 L CB -0.404 41.627 42.059 -0.046 0.000 0.953 18 L HN 0.225 nan 8.230 nan 0.000 0.454 19 N N 0.427 119.103 118.700 -0.041 0.000 2.703 19 N HA 0.165 4.907 4.740 0.003 0.000 0.283 19 N C -2.593 172.908 175.510 -0.015 0.000 1.851 19 N CA -0.959 52.079 53.050 -0.021 0.000 0.826 19 N CB 1.591 40.071 38.487 -0.011 0.000 1.239 19 N HN -0.018 nan 8.380 nan 0.000 0.495 20 P HA 0.153 nan 4.420 nan 0.000 0.268 20 P C -2.590 174.714 177.300 0.007 0.000 1.204 20 P CA -0.515 62.579 63.100 -0.009 0.000 0.768 20 P CB 0.617 32.307 31.700 -0.016 0.000 0.842 21 P HA 0.267 nan 4.420 nan 0.000 0.281 21 P C -0.152 177.164 177.300 0.027 0.000 1.264 21 P CA -0.413 62.703 63.100 0.027 0.000 0.824 21 P CB 1.170 32.894 31.700 0.040 0.000 1.092 22 E N -0.030 120.185 120.200 0.026 0.000 2.404 22 E HA 0.177 4.528 4.350 0.003 0.000 0.261 22 E C 1.149 177.768 176.600 0.032 0.000 1.074 22 E CA 0.353 56.768 56.400 0.024 0.000 0.917 22 E CB -0.059 29.653 29.700 0.020 0.000 0.965 22 E HN 0.826 nan 8.360 nan 0.000 0.433 23 G N 2.015 110.832 108.800 0.029 0.000 2.337 23 G HA2 -0.245 3.717 3.960 0.003 0.000 0.290 23 G HA3 -0.245 3.717 3.960 0.003 0.000 0.290 23 G C 0.170 175.101 174.900 0.052 0.000 1.003 23 G CA 0.476 45.597 45.100 0.035 0.000 0.825 23 G HN 0.294 nan 8.290 nan 0.000 0.509 24 I N -1.123 119.478 120.570 0.051 0.000 2.828 24 I HA 0.769 4.940 4.170 0.003 0.000 0.302 24 I C -0.269 175.885 176.117 0.061 0.000 1.101 24 I CA -1.381 59.959 61.300 0.067 0.000 1.031 24 I CB 2.004 40.048 38.000 0.075 0.000 1.231 24 I HN 0.306 nan 8.210 nan 0.000 0.427 25 V N 3.706 123.665 119.914 0.075 0.000 2.737 25 V HA 0.920 5.041 4.120 0.003 0.000 0.298 25 V C -1.657 174.495 176.094 0.095 0.000 1.163 25 V CA -0.044 62.296 62.300 0.066 0.000 0.925 25 V CB 1.573 33.421 31.823 0.042 0.000 1.037 25 V HN 1.106 nan 8.190 nan 0.000 0.433 26 A N 4.114 127.006 122.820 0.120 0.000 2.574 26 A HA 1.066 5.388 4.320 0.003 0.000 0.297 26 A C -0.191 177.417 177.584 0.039 0.000 1.062 26 A CA -0.059 52.092 52.037 0.191 0.000 0.686 26 A CB 1.798 21.040 19.000 0.403 0.000 1.285 26 A HN 2.483 nan 8.150 nan 0.000 0.403 27 G N 0.377 109.033 108.800 -0.239 0.000 2.489 27 G HA2 0.607 4.569 3.960 0.003 0.000 0.291 27 G HA3 0.607 4.569 3.960 0.003 0.000 0.291 27 G C -3.588 170.614 174.900 -1.163 0.000 1.487 27 G CA -0.853 43.684 45.100 -0.938 0.000 0.795 27 G HN 0.519 nan 8.290 nan 0.000 0.513 28 P HA 0.117 nan 4.420 nan 0.000 0.265 28 P C 1.083 178.024 177.300 -0.599 0.000 1.187 28 P CA 0.208 62.587 63.100 -1.201 0.000 0.766 28 P CB 0.369 31.166 31.700 -1.505 0.000 0.820 29 M N 0.421 119.837 119.600 -0.307 0.000 2.505 29 M HA 0.314 4.796 4.480 0.003 0.000 0.230 29 M C -0.199 176.001 176.300 -0.167 0.000 1.153 29 M CA 0.507 55.697 55.300 -0.184 0.000 0.997 29 M CB -0.273 32.280 32.600 -0.078 0.000 1.606 29 M HN 0.103 nan 8.290 nan 0.000 0.481 30 N N 0.516 119.076 118.700 -0.234 0.000 4.430 30 N HA 0.059 4.801 4.740 0.003 0.000 0.181 30 N C -0.460 174.937 175.510 -0.189 0.000 1.061 30 N CA -0.146 52.805 53.050 -0.166 0.000 1.089 30 N CB 0.849 39.288 38.487 -0.079 0.000 1.586 30 N HN 0.225 nan 8.380 nan 0.000 0.881 31 E N 1.245 121.340 120.200 -0.176 0.000 2.164 31 E HA -0.283 4.069 4.350 0.003 0.000 0.206 31 E C 0.773 177.404 176.600 0.052 0.000 1.032 31 E CA 1.982 58.329 56.400 -0.088 0.000 0.832 31 E CB 0.101 29.777 29.700 -0.040 0.000 0.742 31 E HN 0.659 nan 8.360 nan 0.000 0.460 32 E N 0.206 120.424 120.200 0.030 0.000 2.265 32 E HA -0.113 4.239 4.350 0.003 0.000 0.196 32 E C 0.376 177.050 176.600 0.123 0.000 0.996 32 E CA 0.695 57.136 56.400 0.069 0.000 0.832 32 E CB -0.242 29.482 29.700 0.040 0.000 0.756 32 E HN 0.111 nan 8.360 nan 0.000 0.491 33 N N -0.387 118.382 118.700 0.116 0.000 2.609 33 N HA 0.077 4.819 4.740 0.003 0.000 0.268 33 N C -0.841 174.784 175.510 0.191 0.000 1.106 33 N CA -0.362 52.807 53.050 0.198 0.000 0.823 33 N CB 0.080 38.659 38.487 0.153 0.000 1.263 33 N HN -0.190 nan 8.380 nan 0.000 0.533 34 F N 1.233 121.212 119.950 0.049 0.000 2.802 34 F HA 0.206 4.732 4.527 -0.000 0.000 0.300 34 F C 0.997 176.767 175.800 -0.050 0.000 1.168 34 F CA 0.413 58.377 58.000 -0.059 0.000 1.433 34 F CB 0.031 38.900 39.000 -0.218 0.000 1.115 34 F HN 0.454 nan 8.300 nan 0.000 0.582 35 F N -0.649 119.480 119.950 0.299 0.000 2.765 35 F HA 0.127 4.657 4.527 0.004 0.000 0.302 35 F C 0.565 176.577 175.800 0.352 0.000 1.111 35 F CA 0.237 58.406 58.000 0.281 0.000 1.359 35 F CB 0.116 39.219 39.000 0.172 0.000 1.097 35 F HN -0.291 nan 8.300 nan 0.000 0.577 36 E N -0.146 120.318 120.200 0.441 0.000 2.207 36 E HA 0.137 4.489 4.350 0.003 0.000 0.250 36 E C -1.356 175.456 176.600 0.354 0.000 0.890 36 E CA -0.324 56.263 56.400 0.313 0.000 0.749 36 E CB 0.704 30.503 29.700 0.166 0.000 1.193 36 E HN 0.019 nan 8.360 nan 0.000 0.423 37 W N 1.173 122.508 121.300 0.058 0.000 2.578 37 W HA 0.376 5.040 4.660 0.006 0.000 0.346 37 W C 0.656 177.156 176.519 -0.031 0.000 1.075 37 W CA -0.715 56.633 57.345 0.006 0.000 1.233 37 W CB 1.002 30.545 29.460 0.138 0.000 1.358 37 W HN 0.320 nan 8.180 nan 0.000 0.574 38 E N 1.398 121.686 120.200 0.147 0.000 2.183 38 E HA 0.730 5.082 4.350 0.003 0.000 0.271 38 E C -1.097 175.560 176.600 0.096 0.000 0.919 38 E CA -0.549 55.894 56.400 0.070 0.000 0.781 38 E CB 1.542 31.244 29.700 0.003 0.000 1.140 38 E HN 0.486 nan 8.360 nan 0.000 0.402 39 A N 4.230 127.095 122.820 0.075 0.000 2.566 39 A HA 0.686 5.008 4.320 0.003 0.000 0.292 39 A C -1.655 175.974 177.584 0.075 0.000 1.112 39 A CA -0.702 51.387 52.037 0.086 0.000 0.707 39 A CB 1.321 20.374 19.000 0.088 0.000 1.302 39 A HN 0.603 nan 8.150 nan 0.000 0.409 40 L N 1.922 123.198 121.223 0.090 0.000 2.381 40 L HA 0.486 4.828 4.340 0.003 0.000 0.274 40 L C -1.242 175.708 176.870 0.134 0.000 0.988 40 L CA -0.651 54.254 54.840 0.109 0.000 0.824 40 L CB 1.730 43.831 42.059 0.070 0.000 1.263 40 L HN 0.523 nan 8.230 nan 0.000 0.410 41 I N 4.307 125.009 120.570 0.220 0.000 2.378 41 I HA 0.382 4.554 4.170 0.003 0.000 0.291 41 I C -0.032 176.200 176.117 0.192 0.000 0.992 41 I CA -0.571 60.880 61.300 0.251 0.000 1.154 41 I CB 1.839 40.096 38.000 0.429 0.000 1.315 41 I HN 0.490 nan 8.210 nan 0.000 0.448 42 M N 4.277 123.946 119.600 0.114 0.000 2.233 42 M HA 0.343 4.825 4.480 0.003 0.000 0.355 42 M C 0.712 177.080 176.300 0.113 0.000 1.191 42 M CA -0.522 54.799 55.300 0.036 0.000 1.101 42 M CB 0.990 33.599 32.600 0.015 0.000 1.592 42 M HN 0.628 nan 8.290 nan 0.000 0.461 43 G N 3.980 112.849 108.800 0.114 0.000 2.340 43 G HA2 0.330 4.292 3.960 0.003 0.000 0.245 43 G HA3 0.330 4.292 3.960 0.003 0.000 0.245 43 G C -2.496 172.495 174.900 0.150 0.000 1.294 43 G CA -0.680 44.591 45.100 0.284 0.000 0.896 43 G HN 0.388 nan 8.290 nan 0.000 0.522 44 P HA -0.032 nan 4.420 nan 0.000 0.266 44 P C 0.993 178.320 177.300 0.044 0.000 1.186 44 P CA 0.138 63.302 63.100 0.106 0.000 0.767 44 P CB 0.839 32.628 31.700 0.147 0.000 0.820 45 E N 0.961 121.159 120.200 -0.005 0.000 2.012 45 E HA -0.176 4.176 4.350 0.003 0.000 0.197 45 E C 0.028 176.596 176.600 -0.052 0.000 1.007 45 E CA 1.310 57.667 56.400 -0.072 0.000 0.816 45 E CB -0.113 29.555 29.700 -0.054 0.000 0.762 45 E HN 0.527 nan 8.360 nan 0.000 0.451 46 D N 0.919 121.328 120.400 0.016 0.000 3.088 46 D HA 0.102 4.744 4.640 0.003 0.000 0.310 46 D C -0.563 175.792 176.300 0.092 0.000 1.351 46 D CA 0.153 54.177 54.000 0.039 0.000 0.921 46 D CB 0.587 41.408 40.800 0.034 0.000 1.045 46 D HN 0.117 nan 8.370 nan 0.000 0.504 47 T N -3.387 111.244 114.554 0.129 0.000 2.901 47 T HA 0.196 4.548 4.350 0.003 0.000 0.293 47 T C 1.607 176.443 174.700 0.227 0.000 1.084 47 T CA -0.786 61.445 62.100 0.219 0.000 1.008 47 T CB 1.368 70.407 68.868 0.284 0.000 1.170 47 T HN 0.223 nan 8.240 nan 0.000 0.509 48 C N -0.552 118.909 119.300 0.268 0.000 2.430 48 C HA 0.185 4.647 4.460 0.003 0.000 0.288 48 C C 1.585 176.535 174.990 -0.066 0.000 1.448 48 C CA -0.137 58.964 59.018 0.138 0.000 1.784 48 C CB -2.285 25.614 27.740 0.266 0.000 1.776 48 C HN 0.736 nan 8.230 nan 0.000 0.547 49 F N 1.070 121.188 119.950 0.281 0.000 2.664 49 F HA 0.281 4.810 4.527 0.003 0.000 0.303 49 F C 1.296 177.270 175.800 0.291 0.000 1.092 49 F CA -0.321 57.861 58.000 0.304 0.000 1.305 49 F CB -0.205 38.959 39.000 0.273 0.000 1.054 49 F HN 0.275 nan 8.300 nan 0.000 0.565 50 E N 0.298 120.681 120.200 0.306 0.000 2.436 50 E HA -0.103 4.249 4.350 0.003 0.000 0.262 50 E C 0.315 177.037 176.600 0.203 0.000 1.063 50 E CA 0.332 56.791 56.400 0.098 0.000 0.944 50 E CB 0.234 29.872 29.700 -0.104 0.000 0.950 50 E HN 0.306 nan 8.360 nan 0.000 0.444 51 F N -0.668 119.330 119.950 0.080 0.000 2.825 51 F HA -0.233 4.295 4.527 0.003 0.000 0.358 51 F C 0.847 176.616 175.800 -0.053 0.000 0.639 51 F CA 0.626 58.637 58.000 0.019 0.000 1.153 51 F CB -1.760 37.256 39.000 0.026 0.000 1.610 51 F HN 0.550 nan 8.300 nan 0.000 0.305 52 G N 0.630 109.450 108.800 0.034 0.000 2.444 52 G HA2 0.496 4.458 3.960 0.003 0.000 0.268 52 G HA3 0.496 4.458 3.960 0.003 0.000 0.268 52 G C -0.690 173.695 174.900 -0.858 0.000 1.203 52 G CA -0.224 44.627 45.100 -0.416 0.000 0.835 52 G HN 0.090 nan 8.290 nan 0.000 0.543 53 V N 2.702 122.054 119.914 -0.936 0.000 2.340 53 V HA 0.274 4.396 4.120 0.003 0.000 0.277 53 V C -1.119 174.676 176.094 -0.499 0.000 1.017 53 V CA -0.618 61.344 62.300 -0.562 0.000 0.820 53 V CB 0.315 32.011 31.823 -0.211 0.000 1.028 53 V HN 0.540 nan 8.190 nan 0.000 0.436 54 F N 6.786 126.810 119.950 0.123 0.000 2.334 54 F HA 0.527 5.056 4.527 0.003 0.000 0.367 54 F C -1.874 174.100 175.800 0.290 0.000 1.115 54 F CA -3.308 54.801 58.000 0.182 0.000 1.116 54 F CB 0.919 39.966 39.000 0.078 0.000 1.230 54 F HN 0.254 nan 8.300 nan 0.000 0.484 55 P HA 0.535 nan 4.420 nan 0.000 0.281 55 P C -1.018 176.415 177.300 0.223 0.000 1.249 55 P CA -0.227 63.013 63.100 0.233 0.000 0.810 55 P CB 2.163 33.951 31.700 0.147 0.000 1.008 56 A N 2.461 125.306 122.820 0.041 0.000 2.594 56 A HA 0.763 5.085 4.320 0.003 0.000 0.291 56 A C -1.186 176.343 177.584 -0.092 0.000 1.105 56 A CA -0.743 51.214 52.037 -0.134 0.000 0.694 56 A CB 1.168 19.858 19.000 -0.517 0.000 1.291 56 A HN 0.429 nan 8.150 nan 0.000 0.410 57 I N 0.656 121.151 120.570 -0.125 0.000 2.509 57 I HA 0.407 4.578 4.170 0.003 0.000 0.293 57 I C -1.426 174.596 176.117 -0.159 0.000 1.020 57 I CA -0.744 60.507 61.300 -0.081 0.000 1.088 57 I CB 1.863 39.835 38.000 -0.047 0.000 1.267 57 I HN 0.384 nan 8.210 nan 0.000 0.430 58 L N 5.200 126.337 121.223 -0.144 0.000 2.325 58 L HA 0.409 4.751 4.340 0.003 0.000 0.281 58 L C -0.260 176.354 176.870 -0.426 0.000 1.004 58 L CA -0.007 54.597 54.840 -0.392 0.000 0.823 58 L CB 1.656 43.421 42.059 -0.490 0.000 1.236 58 L HN 0.450 nan 8.230 nan 0.000 0.415 59 S N 3.775 119.175 115.700 -0.500 0.000 2.474 59 S HA 0.644 5.116 4.470 0.003 0.000 0.321 59 S C -0.598 173.714 174.600 -0.480 0.000 1.080 59 S CA -0.407 57.614 58.200 -0.297 0.000 1.106 59 S CB 0.386 63.493 63.200 -0.155 0.000 0.984 59 S HN 0.205 nan 8.310 nan 0.000 0.464 60 F N 4.611 124.495 119.950 -0.110 0.000 2.404 60 F HA 0.433 4.962 4.527 0.004 0.000 0.339 60 F C -1.678 174.171 175.800 0.081 0.000 1.105 60 F CA -2.142 55.776 58.000 -0.136 0.000 1.087 60 F CB 0.737 39.547 39.000 -0.318 0.000 1.143 60 F HN 0.306 nan 8.300 nan 0.000 0.491 61 P HA 0.148 nan 4.420 nan 0.000 0.277 61 P C 0.469 177.907 177.300 0.231 0.000 1.240 61 P CA -0.304 62.874 63.100 0.131 0.000 0.798 61 P CB 1.273 33.014 31.700 0.068 0.000 0.979 62 L N 0.869 122.121 121.223 0.050 0.000 2.450 62 L HA -0.117 4.224 4.340 0.003 0.000 0.224 62 L C 1.528 178.484 176.870 0.143 0.000 1.149 62 L CA 1.312 56.156 54.840 0.007 0.000 0.816 62 L CB -0.827 41.157 42.059 -0.126 0.000 0.932 62 L HN 0.478 nan 8.230 nan 0.000 0.449 63 D N -2.153 118.344 120.400 0.162 0.000 2.424 63 D HA -0.093 4.549 4.640 0.003 0.000 0.220 63 D C 0.491 176.918 176.300 0.213 0.000 1.150 63 D CA -0.551 53.540 54.000 0.151 0.000 0.831 63 D CB -0.158 40.703 40.800 0.102 0.000 0.981 63 D HN 0.147 nan 8.370 nan 0.000 0.500 64 Y N 2.967 123.365 120.300 0.164 0.000 2.683 64 Y HA 0.114 4.665 4.550 0.002 0.000 0.340 64 Y C -1.589 174.402 175.900 0.151 0.000 1.245 64 Y CA -1.240 56.968 58.100 0.180 0.000 1.485 64 Y CB 0.893 39.467 38.460 0.191 0.000 1.328 64 Y HN -0.097 nan 8.280 nan 0.000 0.603 65 P HA 0.075 nan 4.420 nan 0.000 0.249 65 P C 0.558 177.914 177.300 0.093 0.000 1.583 65 P CA 0.472 63.196 63.100 -0.626 0.000 0.988 65 P CB -0.028 31.235 31.700 -0.727 0.000 1.530 66 L N -1.091 120.217 121.223 0.142 0.000 2.156 66 L HA 0.029 4.371 4.340 0.003 0.000 0.208 66 L C 0.984 178.069 176.870 0.357 0.000 1.095 66 L CA 1.082 56.043 54.840 0.202 0.000 0.770 66 L CB -0.192 41.939 42.059 0.120 0.000 0.914 66 L HN 0.009 nan 8.230 nan 0.000 0.439 67 S N -0.784 115.078 115.700 0.270 0.000 2.566 67 S HA 0.489 4.961 4.470 0.003 0.000 0.298 67 S C -2.414 171.945 174.600 -0.403 0.000 1.083 67 S CA -1.114 57.120 58.200 0.058 0.000 0.978 67 S CB 2.252 65.469 63.200 0.027 0.000 1.073 67 S HN -0.067 nan 8.310 nan 0.000 0.491 68 P HA 0.446 nan 4.420 nan 0.000 0.278 68 P C -2.816 174.107 177.300 -0.628 0.000 1.266 68 P CA -1.741 60.531 63.100 -1.381 0.000 0.807 68 P CB -0.028 30.961 31.700 -1.186 0.000 1.094 69 P HA 0.333 nan 4.420 nan 0.000 0.281 69 P C -0.755 176.234 177.300 -0.519 0.000 1.281 69 P CA -0.468 62.203 63.100 -0.715 0.000 0.811 69 P CB 1.144 31.966 31.700 -1.463 0.000 1.154 70 K N 0.495 120.629 120.400 -0.445 0.000 2.159 70 K HA 0.536 4.858 4.320 0.003 0.000 0.266 70 K C -0.087 176.314 176.600 -0.332 0.000 0.975 70 K CA -0.560 55.546 56.287 -0.301 0.000 0.865 70 K CB 1.220 33.590 32.500 -0.216 0.000 1.087 70 K HN 0.468 nan 8.250 nan 0.000 0.446 71 M N 4.166 123.605 119.600 -0.269 0.000 2.190 71 M HA 0.334 4.815 4.480 0.003 0.000 0.312 71 M C -1.347 174.813 176.300 -0.234 0.000 0.990 71 M CA -0.583 54.543 55.300 -0.290 0.000 0.927 71 M CB 1.058 33.464 32.600 -0.324 0.000 1.571 71 M HN 0.603 nan 8.290 nan 0.000 0.427 72 R N 3.752 124.114 120.500 -0.230 0.000 2.502 72 R HA 0.509 4.850 4.340 0.003 0.000 0.300 72 R C -1.801 174.410 176.300 -0.147 0.000 0.984 72 R CA -0.654 55.364 56.100 -0.138 0.000 0.882 72 R CB 0.942 31.207 30.300 -0.058 0.000 1.180 72 R HN 0.409 nan 8.270 nan 0.000 0.444 73 F N 1.311 121.251 119.950 -0.017 0.000 2.553 73 F HA 0.084 4.613 4.527 0.003 0.000 0.356 73 F C 1.682 177.496 175.800 0.024 0.000 1.142 73 F CA 0.700 58.702 58.000 0.004 0.000 1.322 73 F CB 1.487 40.473 39.000 -0.023 0.000 1.126 73 F HN 0.678 nan 8.300 nan 0.000 0.599 74 T N 1.397 116.100 114.554 0.249 0.000 3.022 74 T HA 0.094 4.446 4.350 0.003 0.000 0.250 74 T C 0.193 174.988 174.700 0.159 0.000 1.060 74 T CA 0.188 62.382 62.100 0.156 0.000 1.013 74 T CB -0.228 68.707 68.868 0.112 0.000 0.982 74 T HN 0.701 nan 8.240 nan 0.000 0.508 75 C N 0.900 120.327 119.300 0.211 0.000 2.423 75 C HA 0.765 5.227 4.460 0.003 0.000 0.378 75 C C 0.452 175.524 174.990 0.135 0.000 1.244 75 C CA -1.624 57.499 59.018 0.174 0.000 1.978 75 C CB 0.845 28.726 27.740 0.235 0.000 2.252 75 C HN 0.506 nan 8.230 nan 0.000 0.526 76 E N 0.881 121.148 120.200 0.110 0.000 2.373 76 E HA 0.460 4.812 4.350 0.003 0.000 0.267 76 E C -0.714 175.906 176.600 0.033 0.000 1.032 76 E CA -0.020 56.428 56.400 0.079 0.000 0.889 76 E CB 0.474 30.218 29.700 0.073 0.000 0.984 76 E HN 0.616 nan 8.360 nan 0.000 0.425 77 M N 3.490 123.093 119.600 0.005 0.000 2.575 77 M HA 0.378 4.860 4.480 0.003 0.000 0.284 77 M C -1.415 174.949 176.300 0.107 0.000 1.253 77 M CA -0.732 54.511 55.300 -0.095 0.000 0.861 77 M CB 1.685 34.083 32.600 -0.337 0.000 1.733 77 M HN 0.616 nan 8.290 nan 0.000 0.462 78 F N 3.092 123.008 119.950 -0.057 0.000 2.810 78 F HA 0.461 4.990 4.527 0.003 0.000 0.373 78 F C -1.205 174.677 175.800 0.137 0.000 1.174 78 F CA -0.252 57.743 58.000 -0.007 0.000 1.141 78 F CB 0.246 39.176 39.000 -0.117 0.000 1.420 78 F HN 0.535 nan 8.300 nan 0.000 0.518 79 H N 5.563 124.475 119.070 -0.263 0.000 2.894 79 H HA 0.368 4.926 4.556 0.003 0.000 0.367 79 H C -2.482 172.676 175.328 -0.282 0.000 1.144 79 H CA -1.881 54.060 56.048 -0.178 0.000 1.180 79 H CB 3.027 32.622 29.762 -0.278 0.000 1.758 79 H HN 0.159 nan 8.280 nan 0.000 0.541 80 P HA -0.059 nan 4.420 nan 0.000 0.218 80 P C 0.135 177.372 177.300 -0.105 0.000 1.148 80 P CA 1.442 64.411 63.100 -0.218 0.000 0.822 80 P CB 0.302 31.798 31.700 -0.340 0.000 0.784 81 N N -1.151 117.627 118.700 0.130 0.000 2.314 81 N HA 0.161 4.903 4.740 0.003 0.000 0.200 81 N C -0.072 175.328 175.510 -0.183 0.000 1.135 81 N CA -0.056 52.941 53.050 -0.089 0.000 0.835 81 N CB 0.054 38.471 38.487 -0.118 0.000 0.989 81 N HN 0.163 nan 8.380 nan 0.000 0.478 82 I N 0.808 121.286 120.570 -0.153 0.000 2.436 82 I HA 0.256 4.428 4.170 0.003 0.000 0.289 82 I C -0.525 175.534 176.117 -0.098 0.000 1.010 82 I CA -0.944 60.301 61.300 -0.092 0.000 1.098 82 I CB 0.966 38.941 38.000 -0.042 0.000 1.266 82 I HN -0.052 nan 8.210 nan 0.000 0.434 83 Y N 6.561 126.875 120.300 0.022 0.000 2.330 83 Y HA 0.098 4.649 4.550 0.003 0.000 0.341 83 Y C -1.280 174.644 175.900 0.040 0.000 1.278 83 Y CA -0.968 57.149 58.100 0.027 0.000 1.453 83 Y CB -0.054 38.420 38.460 0.023 0.000 1.342 83 Y HN 0.439 nan 8.280 nan 0.000 0.590 84 P HA -0.196 nan 4.420 nan 0.000 0.216 84 P C 0.638 178.016 177.300 0.129 0.000 1.150 84 P CA 2.033 65.222 63.100 0.149 0.000 0.843 84 P CB 0.111 31.890 31.700 0.132 0.000 0.787 85 D N -2.299 118.180 120.400 0.132 0.000 2.340 85 D HA 0.068 4.709 4.640 0.003 0.000 0.220 85 D C 1.456 177.817 176.300 0.102 0.000 1.039 85 D CA 0.779 54.833 54.000 0.089 0.000 0.866 85 D CB -0.617 40.209 40.800 0.043 0.000 0.913 85 D HN 0.265 nan 8.370 nan 0.000 0.523 86 G N 0.155 109.044 108.800 0.148 0.000 2.232 86 G HA2 -0.257 3.705 3.960 0.003 0.000 0.226 86 G HA3 -0.257 3.705 3.960 0.003 0.000 0.226 86 G C 0.349 175.360 174.900 0.185 0.000 0.996 86 G CA -0.358 44.848 45.100 0.176 0.000 0.626 86 G HN 0.297 nan 8.290 nan 0.000 0.509 87 R N 0.779 121.375 120.500 0.159 0.000 2.537 87 R HA 0.294 4.636 4.340 0.003 0.000 0.281 87 R C 0.425 176.878 176.300 0.256 0.000 0.988 87 R CA 0.195 56.382 56.100 0.145 0.000 1.077 87 R CB 0.506 30.834 30.300 0.046 0.000 0.932 87 R HN 0.248 nan 8.270 nan 0.000 0.409 88 V N 3.856 123.836 119.914 0.109 0.000 2.432 88 V HA 0.112 4.234 4.120 0.003 0.000 0.275 88 V C 0.389 176.528 176.094 0.075 0.000 1.043 88 V CA -0.591 61.747 62.300 0.063 0.000 0.925 88 V CB 1.532 33.321 31.823 -0.057 0.000 0.985 88 V HN 0.796 nan 8.190 nan 0.000 0.466 89 C N 8.670 127.995 119.300 0.042 0.000 2.301 89 C HA 0.752 5.214 4.460 0.003 0.000 0.313 89 C C -0.261 174.637 174.990 -0.153 0.000 1.121 89 C CA -0.609 58.429 59.018 0.033 0.000 1.507 89 C CB -1.629 26.224 27.740 0.189 0.000 1.975 89 C HN 0.825 nan 8.230 nan 0.000 0.425 90 I N 3.018 123.419 120.570 -0.282 0.000 2.969 90 I HA 0.577 4.748 4.170 0.003 0.000 0.307 90 I C 0.988 176.873 176.117 -0.386 0.000 1.149 90 I CA -0.498 60.647 61.300 -0.259 0.000 1.008 90 I CB 1.802 39.705 38.000 -0.161 0.000 1.232 90 I HN 0.449 nan 8.210 nan 0.000 0.435 91 S N 3.170 118.739 115.700 -0.219 0.000 2.374 91 S HA -0.244 4.228 4.470 0.003 0.000 0.227 91 S C 1.739 176.308 174.600 -0.050 0.000 1.037 91 S CA 1.665 59.787 58.200 -0.130 0.000 1.024 91 S CB -0.584 62.602 63.200 -0.022 0.000 0.861 91 S HN 0.799 nan 8.310 nan 0.000 0.456 92 I N 0.609 121.173 120.570 -0.010 0.000 2.700 92 I HA 0.016 4.187 4.170 0.003 0.000 0.261 92 I C 1.251 177.475 176.117 0.178 0.000 1.219 92 I CA 1.110 62.478 61.300 0.113 0.000 1.463 92 I CB -0.050 38.020 38.000 0.116 0.000 1.092 92 I HN 0.323 nan 8.210 nan 0.000 0.452 93 L N -0.149 121.070 121.223 -0.006 0.000 2.653 93 L HA 0.191 4.532 4.340 0.003 0.000 0.231 93 L C -0.016 176.917 176.870 0.105 0.000 1.153 93 L CA -0.118 54.706 54.840 -0.027 0.000 0.933 93 L CB -0.349 41.640 42.059 -0.116 0.000 1.175 93 L HN 0.218 nan 8.230 nan 0.000 0.473 94 H N -0.468 118.646 119.070 0.074 0.000 2.524 94 H HA 0.533 5.091 4.556 0.003 0.000 0.353 94 H C 0.074 175.476 175.328 0.124 0.000 1.136 94 H CA -0.997 55.089 56.048 0.062 0.000 1.193 94 H CB 1.960 31.753 29.762 0.053 0.000 1.558 94 H HN 0.145 nan 8.280 nan 0.000 0.515 95 A N 4.053 126.999 122.820 0.209 0.000 2.483 95 A HA 0.169 4.490 4.320 0.003 0.000 0.238 95 A C -2.307 175.369 177.584 0.153 0.000 1.070 95 A CA -1.153 51.000 52.037 0.193 0.000 0.770 95 A CB -0.282 18.788 19.000 0.116 0.000 1.008 95 A HN 0.445 nan 8.150 nan 0.000 0.497 96 P HA 0.136 nan 4.420 nan 0.000 0.262 96 P C 1.074 178.404 177.300 0.050 0.000 1.182 96 P CA 2.078 65.225 63.100 0.078 0.000 0.761 96 P CB 0.465 32.194 31.700 0.049 0.000 0.795 97 G N 3.211 112.032 108.800 0.036 0.000 2.212 97 G HA2 -0.366 3.596 3.960 0.003 0.000 0.267 97 G HA3 -0.366 3.596 3.960 0.003 0.000 0.267 97 G C 1.167 176.077 174.900 0.016 0.000 1.002 97 G CA 0.688 45.797 45.100 0.014 0.000 0.729 97 G HN 0.525 nan 8.290 nan 0.000 0.517 98 D N 0.173 120.594 120.400 0.034 0.000 2.495 98 D HA -0.114 4.528 4.640 0.003 0.000 0.201 98 D C 0.874 177.161 176.300 -0.022 0.000 1.041 98 D CA 2.154 56.158 54.000 0.006 0.000 0.890 98 D CB 0.118 40.914 40.800 -0.007 0.000 1.089 98 D HN 0.462 nan 8.370 nan 0.000 0.471 99 D N -2.846 117.536 120.400 -0.031 0.000 2.946 99 D HA 0.337 4.979 4.640 0.003 0.000 0.337 99 D C -2.442 173.856 176.300 -0.004 0.000 1.332 99 D CA -0.361 53.622 54.000 -0.029 0.000 0.935 99 D CB 0.433 41.200 40.800 -0.053 0.000 1.440 99 D HN -0.105 nan 8.370 nan 0.000 0.540 100 P HA -0.143 nan 4.420 nan 0.000 0.016 100 P C -0.158 177.165 177.300 0.038 0.000 0.648 100 P CA 0.424 63.541 63.100 0.027 0.000 1.035 100 P CB -1.099 30.626 31.700 0.042 0.000 1.906 101 M N -0.038 119.579 119.600 0.028 0.000 2.213 101 M HA 0.042 4.524 4.480 0.003 0.000 0.467 101 M C 0.361 176.688 176.300 0.044 0.000 1.377 101 M CA 1.700 57.015 55.300 0.025 0.000 0.727 101 M CB -0.210 32.412 32.600 0.037 0.000 1.983 101 M HN 0.370 nan 8.290 nan 0.000 0.539 102 G N 3.082 111.891 108.800 0.015 0.000 2.662 102 G HA2 0.533 4.495 3.960 0.003 0.000 0.302 102 G HA3 0.533 4.495 3.960 0.003 0.000 0.302 102 G C -0.996 173.890 174.900 -0.023 0.000 1.389 102 G CA -0.649 44.478 45.100 0.046 0.000 0.998 102 G HN 0.844 nan 8.290 nan 0.000 0.502 103 Y N 1.058 121.369 120.300 0.018 0.000 2.159 103 Y HA 0.047 4.599 4.550 0.003 0.000 0.285 103 Y C 2.572 178.480 175.900 0.013 0.000 1.106 103 Y CA 1.598 59.706 58.100 0.013 0.000 1.095 103 Y CB 0.146 38.612 38.460 0.010 0.000 1.015 103 Y HN 0.579 nan 8.280 nan 0.000 0.491 104 E N 0.155 120.478 120.200 0.205 0.000 2.526 104 E HA -0.151 4.201 4.350 0.003 0.000 0.205 104 E C 1.943 178.581 176.600 0.064 0.000 1.104 104 E CA 0.856 57.322 56.400 0.111 0.000 0.899 104 E CB -0.471 29.285 29.700 0.093 0.000 0.838 104 E HN 0.431 nan 8.360 nan 0.000 0.564 105 S N -0.320 115.410 115.700 0.049 0.000 2.382 105 S HA -0.234 4.238 4.470 0.003 0.000 0.228 105 S C 1.975 176.585 174.600 0.017 0.000 1.027 105 S CA 1.228 59.447 58.200 0.032 0.000 0.991 105 S CB -0.469 62.734 63.200 0.005 0.000 0.823 105 S HN 0.275 nan 8.310 nan 0.000 0.469 106 S N 2.463 118.162 115.700 -0.001 0.000 2.402 106 S HA 0.056 4.528 4.470 0.003 0.000 0.233 106 S C 1.878 176.475 174.600 -0.006 0.000 1.030 106 S CA 1.192 59.386 58.200 -0.010 0.000 1.003 106 S CB -0.580 62.611 63.200 -0.014 0.000 0.813 106 S HN 0.910 nan 8.310 nan 0.000 0.477 107 A N 0.955 123.778 122.820 0.005 0.000 2.141 107 A HA 0.250 4.572 4.320 0.003 0.000 0.201 107 A C 1.357 178.937 177.584 -0.006 0.000 1.344 107 A CA -0.218 51.815 52.037 -0.006 0.000 0.971 107 A CB 0.367 19.368 19.000 0.001 0.000 1.035 107 A HN 0.437 nan 8.150 nan 0.000 0.480 108 E N 0.619 120.826 120.200 0.013 0.000 2.419 108 E HA 0.173 4.525 4.350 0.003 0.000 0.190 108 E C -0.156 176.466 176.600 0.036 0.000 1.040 108 E CA -0.310 56.101 56.400 0.017 0.000 0.900 108 E CB 0.430 30.142 29.700 0.020 0.000 1.054 108 E HN 0.241 nan 8.360 nan 0.000 0.462 109 R N 0.684 121.209 120.500 0.043 0.000 2.782 109 R HA 0.254 4.596 4.340 0.003 0.000 0.258 109 R C -0.049 176.317 176.300 0.110 0.000 1.055 109 R CA -0.734 55.424 56.100 0.096 0.000 1.065 109 R CB 0.852 31.210 30.300 0.096 0.000 1.172 109 R HN 0.194 nan 8.270 nan 0.000 0.510 110 W N 1.906 123.219 121.300 0.022 0.000 2.170 110 W HA 0.099 4.760 4.660 0.002 0.000 0.342 110 W C -0.673 175.849 176.519 0.005 0.000 1.294 110 W CA 0.814 58.171 57.345 0.019 0.000 1.246 110 W CB 0.678 30.162 29.460 0.039 0.000 1.156 110 W HN 0.590 nan 8.180 nan 0.000 0.572 111 S N 3.446 118.374 115.700 -1.287 0.000 2.578 111 S HA 0.289 4.761 4.470 0.003 0.000 0.272 111 S C -2.420 171.506 174.600 -1.123 0.000 1.145 111 S CA -1.202 56.479 58.200 -0.866 0.000 0.835 111 S CB 2.161 65.113 63.200 -0.414 0.000 1.104 111 S HN 0.232 nan 8.310 nan 0.000 0.458 112 P HA -0.034 nan 4.420 nan 0.000 0.223 112 P C 1.257 178.317 177.300 -0.399 0.000 1.144 112 P CA 0.603 63.442 63.100 -0.435 0.000 0.783 112 P CB 0.147 31.711 31.700 -0.226 0.000 0.771 113 V N -1.570 118.108 119.914 -0.394 0.000 3.306 113 V HA -0.046 4.075 4.120 0.003 0.000 0.264 113 V C 0.973 176.889 176.094 -0.297 0.000 1.149 113 V CA 0.986 63.123 62.300 -0.272 0.000 1.143 113 V CB -0.538 31.165 31.823 -0.201 0.000 0.767 113 V HN 0.072 nan 8.190 nan 0.000 0.476 114 Q N 1.162 120.650 119.800 -0.521 0.000 2.308 114 Q HA 0.470 4.812 4.340 0.003 0.000 0.207 114 Q C 0.061 175.962 176.000 -0.165 0.000 1.035 114 Q CA 0.570 56.125 55.803 -0.414 0.000 1.008 114 Q CB 1.475 29.782 28.738 -0.719 0.000 1.168 114 Q HN 0.646 nan 8.270 nan 0.000 0.565 115 S N -2.560 113.212 115.700 0.119 0.000 2.615 115 S HA 0.257 4.729 4.470 0.003 0.000 0.269 115 S C 0.565 175.355 174.600 0.317 0.000 1.161 115 S CA -0.240 58.118 58.200 0.264 0.000 0.817 115 S CB 0.501 63.781 63.200 0.133 0.000 1.131 115 S HN 0.440 nan 8.310 nan 0.000 0.467 116 V N -0.360 119.703 119.914 0.248 0.000 2.515 116 V HA -0.068 4.054 4.120 0.003 0.000 0.250 116 V C 2.085 178.262 176.094 0.138 0.000 1.058 116 V CA 2.423 64.816 62.300 0.153 0.000 1.064 116 V CB -1.182 30.639 31.823 -0.003 0.000 0.675 116 V HN 1.045 nan 8.190 nan 0.000 0.461 117 E N 0.869 121.153 120.200 0.140 0.000 2.038 117 E HA -0.296 4.056 4.350 0.003 0.000 0.195 117 E C 2.266 178.922 176.600 0.093 0.000 1.000 117 E CA 1.947 58.415 56.400 0.113 0.000 0.803 117 E CB -0.240 29.517 29.700 0.097 0.000 0.750 117 E HN 0.712 nan 8.360 nan 0.000 0.448 118 K N 0.174 120.632 120.400 0.096 0.000 2.097 118 K HA -0.129 4.193 4.320 0.003 0.000 0.206 118 K C 2.242 178.894 176.600 0.086 0.000 1.049 118 K CA 1.461 57.794 56.287 0.078 0.000 0.933 118 K CB -0.165 32.374 32.500 0.065 0.000 0.717 118 K HN 0.235 nan 8.250 nan 0.000 0.442 119 I N 0.675 121.319 120.570 0.123 0.000 2.099 119 I HA -0.307 3.864 4.170 0.003 0.000 0.239 119 I C 1.970 178.109 176.117 0.038 0.000 1.066 119 I CA 0.998 62.352 61.300 0.090 0.000 1.324 119 I CB -0.208 37.844 38.000 0.087 0.000 1.037 119 I HN 0.073 nan 8.210 nan 0.000 0.401 120 L N -0.065 121.184 121.223 0.045 0.000 2.079 120 L HA -0.224 4.117 4.340 0.003 0.000 0.210 120 L C 2.287 179.185 176.870 0.047 0.000 1.081 120 L CA 1.636 56.499 54.840 0.039 0.000 0.752 120 L CB -1.082 41.016 42.059 0.065 0.000 0.896 120 L HN 0.248 nan 8.230 nan 0.000 0.433 121 L N -0.618 120.635 121.223 0.051 0.000 2.017 121 L HA -0.202 4.140 4.340 0.003 0.000 0.208 121 L C 2.647 179.536 176.870 0.031 0.000 1.073 121 L CA 2.208 57.075 54.840 0.044 0.000 0.745 121 L CB -0.998 41.087 42.059 0.043 0.000 0.894 121 L HN 0.519 nan 8.230 nan 0.000 0.432 122 S N -1.443 114.271 115.700 0.023 0.000 2.406 122 S HA -0.097 4.375 4.470 0.003 0.000 0.228 122 S C 1.975 176.566 174.600 -0.015 0.000 1.020 122 S CA 0.925 59.129 58.200 0.005 0.000 0.965 122 S CB -0.710 62.492 63.200 0.003 0.000 0.798 122 S HN 0.196 nan 8.310 nan 0.000 0.488 123 V N 1.708 121.614 119.914 -0.013 0.000 2.343 123 V HA -0.119 4.003 4.120 0.003 0.000 0.247 123 V C 2.632 178.718 176.094 -0.014 0.000 1.051 123 V CA 1.508 63.792 62.300 -0.027 0.000 1.036 123 V CB -0.831 30.993 31.823 0.002 0.000 0.654 123 V HN 0.446 nan 8.190 nan 0.000 0.451 124 V N -0.185 119.747 119.914 0.029 0.000 2.343 124 V HA -0.250 3.871 4.120 0.003 0.000 0.247 124 V C 2.678 178.789 176.094 0.029 0.000 1.051 124 V CA 2.429 64.758 62.300 0.049 0.000 1.036 124 V CB -0.490 31.373 31.823 0.067 0.000 0.654 124 V HN 0.648 nan 8.190 nan 0.000 0.451 125 S N -0.941 114.769 115.700 0.017 0.000 2.428 125 S HA -0.189 4.283 4.470 0.003 0.000 0.230 125 S C 1.996 176.594 174.600 -0.003 0.000 1.014 125 S CA 1.739 59.950 58.200 0.017 0.000 0.957 125 S CB -0.327 62.881 63.200 0.013 0.000 0.784 125 S HN 0.560 nan 8.310 nan 0.000 0.499 126 M N 0.113 119.684 119.600 -0.049 0.000 2.175 126 M HA -0.045 4.437 4.480 0.003 0.000 0.264 126 M C 1.615 177.886 176.300 -0.049 0.000 1.063 126 M CA 1.294 56.532 55.300 -0.103 0.000 1.119 126 M CB -0.215 32.252 32.600 -0.222 0.000 1.377 126 M HN 0.371 nan 8.290 nan 0.000 0.415 127 L N 0.976 122.137 121.223 -0.103 0.000 2.027 127 L HA -0.027 4.315 4.340 0.003 0.000 0.206 127 L C 2.740 179.717 176.870 0.179 0.000 1.074 127 L CA 2.183 56.971 54.840 -0.087 0.000 0.745 127 L CB -1.446 40.501 42.059 -0.186 0.000 0.898 127 L HN 0.393 nan 8.230 nan 0.000 0.433 128 A N -1.900 121.004 122.820 0.141 0.000 2.168 128 A HA -0.026 4.296 4.320 0.003 0.000 0.215 128 A C 0.572 178.234 177.584 0.130 0.000 1.152 128 A CA 0.766 52.908 52.037 0.176 0.000 0.716 128 A CB -0.198 18.879 19.000 0.127 0.000 0.794 128 A HN 0.411 nan 8.150 nan 0.000 0.465 129 E N -0.303 119.927 120.200 0.049 0.000 2.448 129 E HA 0.264 4.616 4.350 0.003 0.000 0.288 129 E C -3.041 173.454 176.600 -0.175 0.000 0.936 129 E CA -1.375 55.007 56.400 -0.031 0.000 0.809 129 E CB 1.995 31.702 29.700 0.010 0.000 1.408 129 E HN 0.140 nan 8.360 nan 0.000 0.393 130 P HA 0.268 nan 4.420 nan 0.000 0.281 130 P C -0.725 176.254 177.300 -0.535 0.000 1.281 130 P CA -0.647 62.014 63.100 -0.732 0.000 0.811 130 P CB 0.689 31.323 31.700 -1.777 0.000 1.154 131 N N -0.123 118.324 118.700 -0.421 0.000 2.607 131 N HA 0.112 4.854 4.740 0.003 0.000 0.271 131 N C -0.227 175.155 175.510 -0.212 0.000 1.142 131 N CA -0.511 52.403 53.050 -0.227 0.000 0.810 131 N CB 0.096 38.513 38.487 -0.117 0.000 1.306 131 N HN 0.124 nan 8.380 nan 0.000 0.536 132 D N 1.601 121.901 120.400 -0.167 0.000 2.411 132 D HA -0.163 4.479 4.640 0.003 0.000 0.226 132 D C -0.389 175.876 176.300 -0.059 0.000 0.988 132 D CA 0.825 54.770 54.000 -0.092 0.000 0.938 132 D CB -0.094 40.733 40.800 0.044 0.000 0.883 132 D HN 0.714 nan 8.370 nan 0.000 0.525 133 E N -0.041 120.126 120.200 -0.055 0.000 2.280 133 E HA 0.255 4.607 4.350 0.003 0.000 0.279 133 E C -0.756 175.820 176.600 -0.039 0.000 1.325 133 E CA -0.322 56.059 56.400 -0.031 0.000 1.486 133 E CB 0.086 29.779 29.700 -0.013 0.000 1.466 133 E HN 0.001 nan 8.360 nan 0.000 0.473 134 S N -0.216 115.448 115.700 -0.060 0.000 2.461 134 S HA 0.245 4.717 4.470 0.003 0.000 0.245 134 S C 0.519 175.055 174.600 -0.107 0.000 1.039 134 S CA -0.565 57.590 58.200 -0.075 0.000 1.077 134 S CB 0.749 63.887 63.200 -0.104 0.000 1.171 134 S HN 0.432 nan 8.310 nan 0.000 0.433 135 G N 2.741 111.498 108.800 -0.072 0.000 3.028 135 G HA2 0.241 4.203 3.960 0.003 0.000 0.205 135 G HA3 0.241 4.203 3.960 0.003 0.000 0.205 135 G C 1.332 176.141 174.900 -0.152 0.000 1.182 135 G CA 0.530 45.589 45.100 -0.069 0.000 0.860 135 G HN 0.966 nan 8.290 nan 0.000 0.507 136 A N 0.877 123.490 122.820 -0.345 0.000 1.859 136 A HA -0.124 4.198 4.320 0.003 0.000 0.217 136 A C 1.552 178.902 177.584 -0.391 0.000 1.198 136 A CA 1.297 52.854 52.037 -0.801 0.000 0.629 136 A CB -0.158 18.289 19.000 -0.922 0.000 0.830 136 A HN 0.411 nan 8.150 nan 0.000 0.446 137 N N -0.402 118.153 118.700 -0.243 0.000 2.623 137 N HA 0.340 5.082 4.740 0.003 0.000 0.256 137 N C 0.544 175.997 175.510 -0.094 0.000 1.045 137 N CA -0.094 52.877 53.050 -0.131 0.000 0.863 137 N CB 1.493 39.874 38.487 -0.176 0.000 1.182 137 N HN -0.046 nan 8.380 nan 0.000 0.523 138 V N 2.410 122.305 119.914 -0.032 0.000 2.255 138 V HA -0.235 3.887 4.120 0.003 0.000 0.247 138 V C 1.671 177.778 176.094 0.023 0.000 1.051 138 V CA 1.789 64.087 62.300 -0.004 0.000 1.018 138 V CB -0.236 31.601 31.823 0.023 0.000 0.641 138 V HN 0.610 nan 8.190 nan 0.000 0.445 139 D N 0.509 120.950 120.400 0.068 0.000 2.123 139 D HA -0.180 4.462 4.640 0.003 0.000 0.196 139 D C 2.219 178.611 176.300 0.154 0.000 0.992 139 D CA 1.779 55.870 54.000 0.151 0.000 0.833 139 D CB -0.176 40.770 40.800 0.244 0.000 0.954 139 D HN 0.487 nan 8.370 nan 0.000 0.455 140 A N 0.933 123.699 122.820 -0.090 0.000 1.933 140 A HA -0.130 4.192 4.320 0.003 0.000 0.218 140 A C 2.505 180.051 177.584 -0.063 0.000 1.175 140 A CA 1.576 53.387 52.037 -0.376 0.000 0.628 140 A CB -0.361 18.108 19.000 -0.885 0.000 0.814 140 A HN 0.127 nan 8.150 nan 0.000 0.444 141 S N -0.098 115.558 115.700 -0.074 0.000 2.345 141 S HA -0.120 4.352 4.470 0.003 0.000 0.220 141 S C 2.060 176.685 174.600 0.041 0.000 1.031 141 S CA 1.245 59.422 58.200 -0.039 0.000 0.996 141 S CB -0.233 62.937 63.200 -0.051 0.000 0.882 141 S HN 0.475 nan 8.310 nan 0.000 0.445 142 K N 1.180 121.610 120.400 0.051 0.000 2.020 142 K HA -0.079 4.243 4.320 0.003 0.000 0.212 142 K C 2.204 178.854 176.600 0.084 0.000 1.050 142 K CA 1.367 57.691 56.287 0.062 0.000 0.929 142 K CB -0.633 31.906 32.500 0.066 0.000 0.714 142 K HN 0.367 nan 8.250 nan 0.000 0.443 143 M N -0.184 119.509 119.600 0.155 0.000 2.080 143 M HA -0.200 4.282 4.480 0.003 0.000 0.260 143 M C 2.076 178.447 176.300 0.118 0.000 1.068 143 M CA 1.639 57.059 55.300 0.200 0.000 1.109 143 M CB -0.317 32.527 32.600 0.406 0.000 1.342 143 M HN 0.351 nan 8.290 nan 0.000 0.405 144 W N 1.329 122.561 121.300 -0.114 0.000 2.363 144 W HA -0.227 4.435 4.660 0.003 0.000 0.296 144 W C 2.280 178.652 176.519 -0.246 0.000 1.212 144 W CA 1.656 58.751 57.345 -0.415 0.000 1.260 144 W CB -0.477 28.535 29.460 -0.747 0.000 1.131 144 W HN 0.292 nan 8.180 nan 0.000 0.530 145 R N 0.576 121.045 120.500 -0.052 0.000 2.075 145 R HA -0.108 4.234 4.340 0.003 0.000 0.226 145 R C 1.382 177.612 176.300 -0.117 0.000 1.114 145 R CA 1.807 57.862 56.100 -0.075 0.000 0.972 145 R CB -0.511 29.800 30.300 0.019 0.000 0.869 145 R HN 0.078 nan 8.270 nan 0.000 0.437 146 D N 0.344 120.701 120.400 -0.071 0.000 2.296 146 D HA -0.081 4.561 4.640 0.003 0.000 0.248 146 D C 0.090 176.345 176.300 -0.075 0.000 1.162 146 D CA 0.661 54.628 54.000 -0.054 0.000 0.956 146 D CB -0.620 40.174 40.800 -0.011 0.000 1.011 146 D HN 0.079 nan 8.370 nan 0.000 0.404 147 D N 0.488 120.866 120.400 -0.035 0.000 2.517 147 D HA 0.049 4.691 4.640 0.003 0.000 0.220 147 D C 1.000 177.274 176.300 -0.043 0.000 1.158 147 D CA -0.054 53.931 54.000 -0.024 0.000 0.992 147 D CB 0.177 40.988 40.800 0.018 0.000 1.058 147 D HN -0.007 nan 8.370 nan 0.000 0.516 148 R N 1.752 122.155 120.500 -0.161 0.000 2.115 148 R HA -0.116 4.226 4.340 0.003 0.000 0.226 148 R C 1.407 177.665 176.300 -0.071 0.000 1.100 148 R CA 0.840 56.750 56.100 -0.316 0.000 0.980 148 R CB 0.253 30.170 30.300 -0.638 0.000 0.875 148 R HN 0.156 nan 8.270 nan 0.000 0.445 149 E N 0.651 120.906 120.200 0.092 0.000 2.153 149 E HA -0.233 4.118 4.350 0.003 0.000 0.194 149 E C 1.675 178.387 176.600 0.186 0.000 0.988 149 E CA 1.346 57.887 56.400 0.235 0.000 0.811 149 E CB 0.022 29.787 29.700 0.108 0.000 0.746 149 E HN 0.411 nan 8.360 nan 0.000 0.466 150 Q N -1.406 118.457 119.800 0.104 0.000 2.187 150 Q HA -0.093 4.249 4.340 0.003 0.000 0.199 150 Q C 1.906 177.954 176.000 0.080 0.000 0.957 150 Q CA 0.724 56.571 55.803 0.073 0.000 0.857 150 Q CB -0.176 28.592 28.738 0.049 0.000 0.929 150 Q HN 0.388 nan 8.270 nan 0.000 0.453 151 F N 0.266 120.193 119.950 -0.038 0.000 2.075 151 F HA -0.268 4.260 4.527 0.003 0.000 0.297 151 F C 1.462 177.221 175.800 -0.068 0.000 1.113 151 F CA 1.723 59.716 58.000 -0.012 0.000 1.218 151 F CB -0.373 38.567 39.000 -0.101 0.000 0.984 151 F HN 0.110 nan 8.300 nan 0.000 0.472 152 Y N 0.564 121.001 120.300 0.229 0.000 2.241 152 Y HA -0.260 4.292 4.550 0.003 0.000 0.286 152 Y C 2.392 178.257 175.900 -0.059 0.000 1.166 152 Y CA 1.678 59.823 58.100 0.075 0.000 1.203 152 Y CB -0.563 37.938 38.460 0.069 0.000 0.977 152 Y HN 0.041 nan 8.280 nan 0.000 0.529 153 K N 0.113 120.564 120.400 0.086 0.000 2.025 153 K HA -0.129 4.193 4.320 0.003 0.000 0.207 153 K C 1.895 178.442 176.600 -0.088 0.000 1.049 153 K CA 1.608 57.897 56.287 0.003 0.000 0.933 153 K CB -0.271 32.228 32.500 -0.000 0.000 0.714 153 K HN 0.341 nan 8.250 nan 0.000 0.438 154 I N 0.974 121.434 120.570 -0.183 0.000 2.394 154 I HA -0.207 3.965 4.170 0.003 0.000 0.251 154 I C 2.503 178.471 176.117 -0.249 0.000 1.136 154 I CA 0.696 61.829 61.300 -0.279 0.000 1.425 154 I CB -0.410 37.276 38.000 -0.523 0.000 1.079 154 I HN 0.119 nan 8.210 nan 0.000 0.425 155 A N 1.414 124.031 122.820 -0.338 0.000 1.877 155 A HA -0.219 4.103 4.320 0.003 0.000 0.216 155 A C 2.294 179.782 177.584 -0.159 0.000 1.186 155 A CA 1.611 53.404 52.037 -0.406 0.000 0.620 155 A CB -0.450 18.041 19.000 -0.849 0.000 0.822 155 A HN 0.335 nan 8.150 nan 0.000 0.443 156 K N -0.481 119.865 120.400 -0.090 0.000 2.209 156 K HA -0.156 4.166 4.320 0.003 0.000 0.204 156 K C 2.197 178.814 176.600 0.028 0.000 1.048 156 K CA 1.406 57.700 56.287 0.011 0.000 0.940 156 K CB -0.155 32.358 32.500 0.022 0.000 0.729 156 K HN 0.628 nan 8.250 nan 0.000 0.451 157 Q N 0.366 120.158 119.800 -0.013 0.000 2.083 157 Q HA -0.073 4.269 4.340 0.003 0.000 0.198 157 Q C 2.098 178.126 176.000 0.047 0.000 0.969 157 Q CA 0.783 56.583 55.803 -0.005 0.000 0.838 157 Q CB 0.069 28.772 28.738 -0.058 0.000 0.900 157 Q HN 0.222 nan 8.270 nan 0.000 0.436 158 I N 0.784 121.398 120.570 0.074 0.000 2.163 158 I HA -0.238 3.933 4.170 0.003 0.000 0.243 158 I C 2.610 178.907 176.117 0.300 0.000 1.085 158 I CA 1.297 62.703 61.300 0.176 0.000 1.347 158 I CB -1.551 36.589 38.000 0.234 0.000 1.044 158 I HN 0.191 nan 8.210 nan 0.000 0.408 159 V N -0.097 120.012 119.914 0.325 0.000 2.295 159 V HA -0.295 3.826 4.120 0.003 0.000 0.246 159 V C 2.286 178.479 176.094 0.166 0.000 1.049 159 V CA 1.684 64.179 62.300 0.325 0.000 1.024 159 V CB -1.109 30.893 31.823 0.299 0.000 0.648 159 V HN 0.414 nan 8.190 nan 0.000 0.447 160 Q N 0.174 120.042 119.800 0.113 0.000 2.084 160 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 160 Q C 2.415 178.451 176.000 0.061 0.000 0.978 160 Q CA 2.163 58.003 55.803 0.062 0.000 0.844 160 Q CB -0.272 28.486 28.738 0.034 0.000 0.898 160 Q HN 0.682 nan 8.270 nan 0.000 0.426 161 K N 0.284 120.732 120.400 0.079 0.000 2.147 161 K HA -0.130 4.191 4.320 0.003 0.000 0.205 161 K C 2.367 179.019 176.600 0.088 0.000 1.049 161 K CA 1.496 57.827 56.287 0.074 0.000 0.936 161 K CB -0.114 32.433 32.500 0.078 0.000 0.722 161 K HN 0.184 nan 8.250 nan 0.000 0.446 162 S N 1.003 116.777 115.700 0.122 0.000 2.406 162 S HA -0.042 4.430 4.470 0.003 0.000 0.228 162 S C 1.860 176.478 174.600 0.030 0.000 1.020 162 S CA 0.606 58.865 58.200 0.097 0.000 0.965 162 S CB -0.360 62.892 63.200 0.087 0.000 0.798 162 S HN 0.204 nan 8.310 nan 0.000 0.488 163 L N 1.006 122.243 121.223 0.024 0.000 2.551 163 L HA 0.260 4.602 4.340 0.003 0.000 0.228 163 L C 1.963 178.841 176.870 0.013 0.000 1.153 163 L CA 0.494 55.338 54.840 0.008 0.000 0.851 163 L CB -0.893 41.172 42.059 0.009 0.000 0.959 163 L HN 0.637 nan 8.230 nan 0.000 0.451 164 G N -0.034 108.780 108.800 0.024 0.000 2.141 164 G HA2 -0.228 3.734 3.960 0.003 0.000 0.231 164 G HA3 -0.228 3.734 3.960 0.003 0.000 0.231 164 G C 0.181 175.090 174.900 0.015 0.000 0.984 164 G CA -0.043 45.069 45.100 0.021 0.000 0.660 164 G HN 0.220 nan 8.290 nan 0.000 0.525 165 L N 0.000 121.232 121.223 0.015 0.000 2.949 165 L HA 0.000 4.342 4.340 0.003 0.000 0.249 165 L CA 0.000 54.845 54.840 0.008 0.000 0.813 165 L CB 0.000 42.060 42.059 0.002 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502