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 2xig_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRLETLESI LERLRMSIKK NGLKNSKQRE EVVSVLYRSG THLSPEEITH DATA SEQUENCE SIRQKDKNTS ISSVYRILNF LEKENFISVL ETSKSGRRYE IAAKEHHDHI DATA SEQUENCE ICLHCGKIIE FADPEIENRQ NEVVKKYQAK LISHDMKMFV WCKECQES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 K N 1.761 122.120 120.400 -0.069 0.000 2.293 2 K HA 0.648 4.968 4.320 -0.001 0.000 0.267 2 K C -1.122 175.426 176.600 -0.086 0.000 1.010 2 K CA -0.815 55.439 56.287 -0.055 0.000 0.875 2 K CB 1.417 33.893 32.500 -0.041 0.000 1.106 2 K HN 0.441 nan 8.250 nan 0.000 0.450 3 R N 2.831 123.292 120.500 -0.064 0.000 2.686 3 R HA 0.322 4.661 4.340 -0.001 0.000 0.286 3 R C 0.608 176.917 176.300 0.016 0.000 0.969 3 R CA -0.670 55.384 56.100 -0.075 0.000 0.898 3 R CB 1.184 31.396 30.300 -0.146 0.000 1.183 3 R HN 0.588 nan 8.270 nan 0.000 0.456 4 L N 0.190 121.431 121.223 0.030 0.000 2.558 4 L HA 0.228 4.568 4.340 -0.001 0.000 0.225 4 L C 0.606 177.522 176.870 0.077 0.000 1.128 4 L CA 0.721 55.589 54.840 0.047 0.000 0.868 4 L CB 0.117 42.199 42.059 0.039 0.000 1.006 4 L HN 0.563 nan 8.230 nan 0.000 0.454 5 E N -0.104 120.172 120.200 0.127 0.000 2.366 5 E HA 0.232 4.582 4.350 -0.001 0.000 0.278 5 E C -0.620 176.112 176.600 0.220 0.000 0.923 5 E CA -0.598 55.889 56.400 0.145 0.000 0.761 5 E CB 1.801 31.586 29.700 0.142 0.000 1.231 5 E HN 0.023 nan 8.360 nan 0.000 0.443 6 T N 0.771 115.400 114.554 0.126 0.000 2.868 6 T HA 0.103 4.453 4.350 -0.001 0.000 0.292 6 T C 1.174 175.804 174.700 -0.116 0.000 1.028 6 T CA -0.644 61.496 62.100 0.066 0.000 1.059 6 T CB 0.884 69.758 68.868 0.009 0.000 0.991 6 T HN 0.464 nan 8.240 nan 0.000 0.531 7 L N 1.344 122.269 121.223 -0.497 0.000 2.046 7 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 7 L C 2.671 179.350 176.870 -0.317 0.000 1.077 7 L CA 2.248 56.630 54.840 -0.762 0.000 0.747 7 L CB -1.211 40.241 42.059 -1.012 0.000 0.896 7 L HN 0.979 nan 8.230 nan 0.000 0.432 8 E N -1.585 118.494 120.200 -0.203 0.000 2.110 8 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 8 E C 2.193 178.750 176.600 -0.072 0.000 0.988 8 E CA 1.413 57.743 56.400 -0.117 0.000 0.804 8 E CB -0.682 28.971 29.700 -0.079 0.000 0.745 8 E HN 0.460 nan 8.360 nan 0.000 0.458 9 S N 0.499 116.171 115.700 -0.047 0.000 2.356 9 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 9 S C 2.023 176.637 174.600 0.023 0.000 1.032 9 S CA 1.196 59.396 58.200 0.001 0.000 1.005 9 S CB -0.394 62.822 63.200 0.026 0.000 0.867 9 S HN 0.396 nan 8.310 nan 0.000 0.449 10 I N 1.343 121.921 120.570 0.014 0.000 2.208 10 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 10 I C 2.243 178.323 176.117 -0.060 0.000 1.097 10 I CA 1.197 62.530 61.300 0.056 0.000 1.363 10 I CB -0.375 37.658 38.000 0.056 0.000 1.051 10 I HN 0.321 nan 8.210 nan 0.000 0.413 11 L N 0.069 121.225 121.223 -0.113 0.000 2.141 11 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 11 L C 2.631 179.453 176.870 -0.080 0.000 1.094 11 L CA 1.019 55.776 54.840 -0.137 0.000 0.763 11 L CB -0.578 41.405 42.059 -0.127 0.000 0.908 11 L HN 0.247 nan 8.230 nan 0.000 0.437 12 E N 0.364 120.543 120.200 -0.034 0.000 2.072 12 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 12 E C 2.285 178.908 176.600 0.038 0.000 0.985 12 E CA 1.003 57.402 56.400 -0.001 0.000 0.801 12 E CB -0.134 29.570 29.700 0.007 0.000 0.750 12 E HN 0.470 nan 8.360 nan 0.000 0.452 13 R N 0.284 120.835 120.500 0.085 0.000 2.092 13 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 13 R C 2.438 178.884 176.300 0.242 0.000 1.119 13 R CA 0.708 56.925 56.100 0.195 0.000 0.970 13 R CB -0.437 30.054 30.300 0.319 0.000 0.864 13 R HN 0.092 nan 8.270 nan 0.000 0.440 14 L N 1.436 122.664 121.223 0.008 0.000 2.017 14 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 14 L C 2.159 179.049 176.870 0.034 0.000 1.073 14 L CA 1.713 56.456 54.840 -0.161 0.000 0.745 14 L CB -0.301 41.472 42.059 -0.477 0.000 0.894 14 L HN -0.050 nan 8.230 nan 0.000 0.432 15 R N -1.398 119.103 120.500 0.002 0.000 2.081 15 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 15 R C 2.179 178.512 176.300 0.054 0.000 1.131 15 R CA 1.667 57.778 56.100 0.018 0.000 0.960 15 R CB -0.430 29.867 30.300 -0.006 0.000 0.856 15 R HN 0.339 nan 8.270 nan 0.000 0.436 16 M N 0.037 119.681 119.600 0.074 0.000 2.149 16 M HA -0.136 4.344 4.480 -0.001 0.000 0.261 16 M C 2.371 178.741 176.300 0.117 0.000 1.064 16 M CA 1.497 56.847 55.300 0.083 0.000 1.102 16 M CB -0.865 31.786 32.600 0.085 0.000 1.369 16 M HN 0.130 nan 8.290 nan 0.000 0.408 17 S N 0.418 116.227 115.700 0.183 0.000 2.414 17 S HA -0.034 4.435 4.470 -0.001 0.000 0.227 17 S C 1.836 176.594 174.600 0.264 0.000 1.022 17 S CA 0.371 58.723 58.200 0.254 0.000 0.958 17 S CB 0.060 63.495 63.200 0.392 0.000 0.797 17 S HN 0.223 nan 8.310 nan 0.000 0.493 18 I N 2.741 123.431 120.570 0.199 0.000 2.127 18 I HA -0.136 4.034 4.170 -0.001 0.000 0.241 18 I C 2.986 179.129 176.117 0.044 0.000 1.075 18 I CA 1.966 63.312 61.300 0.076 0.000 1.334 18 I CB -1.877 36.128 38.000 0.009 0.000 1.040 18 I HN 0.461 nan 8.210 nan 0.000 0.405 19 K N 1.298 121.727 120.400 0.049 0.000 1.985 19 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 19 K C 2.234 178.861 176.600 0.045 0.000 1.047 19 K CA 2.030 58.337 56.287 0.034 0.000 0.932 19 K CB -1.146 31.373 32.500 0.031 0.000 0.716 19 K HN 0.430 nan 8.250 nan 0.000 0.439 20 K N 0.640 121.080 120.400 0.067 0.000 2.059 20 K HA -0.208 4.112 4.320 -0.001 0.000 0.212 20 K C 1.892 178.536 176.600 0.073 0.000 1.050 20 K CA 1.992 58.320 56.287 0.068 0.000 0.927 20 K CB -0.294 32.254 32.500 0.080 0.000 0.714 20 K HN 0.502 nan 8.250 nan 0.000 0.447 21 N N 0.013 118.776 118.700 0.104 0.000 2.550 21 N HA -0.057 4.683 4.740 -0.001 0.000 0.186 21 N C 0.421 175.956 175.510 0.043 0.000 1.110 21 N CA 0.883 53.994 53.050 0.103 0.000 0.912 21 N CB 0.082 38.679 38.487 0.184 0.000 0.968 21 N HN 0.525 nan 8.380 nan 0.000 0.448 22 G N 1.406 110.221 108.800 0.025 0.000 2.323 22 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.292 22 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.292 22 G C 0.077 174.962 174.900 -0.025 0.000 1.040 22 G CA 0.318 45.420 45.100 0.002 0.000 0.942 22 G HN 0.212 nan 8.290 nan 0.000 0.506 23 L N -1.195 119.997 121.223 -0.053 0.000 2.544 23 L HA 0.584 4.924 4.340 -0.001 0.000 0.256 23 L C 1.196 178.006 176.870 -0.100 0.000 1.097 23 L CA -0.941 53.833 54.840 -0.111 0.000 0.812 23 L CB 0.670 42.586 42.059 -0.238 0.000 1.440 23 L HN 0.401 nan 8.230 nan 0.000 0.496 24 K N 0.307 120.632 120.400 -0.124 0.000 2.180 24 K HA 0.133 4.452 4.320 -0.001 0.000 0.251 24 K C -0.686 175.856 176.600 -0.096 0.000 1.014 24 K CA -0.325 55.905 56.287 -0.095 0.000 0.913 24 K CB 0.399 32.844 32.500 -0.092 0.000 1.008 24 K HN 0.398 nan 8.250 nan 0.000 0.490 25 N N 1.838 120.497 118.700 -0.069 0.000 2.500 25 N HA 0.039 4.778 4.740 -0.001 0.000 0.236 25 N C -1.263 174.210 175.510 -0.061 0.000 1.022 25 N CA -0.354 52.660 53.050 -0.059 0.000 0.935 25 N CB 1.419 39.880 38.487 -0.042 0.000 1.147 25 N HN 0.559 nan 8.380 nan 0.000 0.512 26 S N 0.818 116.476 115.700 -0.071 0.000 2.498 26 S HA 0.433 4.902 4.470 -0.001 0.000 0.317 26 S C 1.071 175.636 174.600 -0.058 0.000 1.090 26 S CA -0.527 57.633 58.200 -0.067 0.000 1.089 26 S CB 1.053 64.205 63.200 -0.081 0.000 0.997 26 S HN 0.636 nan 8.310 nan 0.000 0.470 27 K N 3.455 123.824 120.400 -0.051 0.000 2.031 27 K HA 0.010 4.330 4.320 -0.001 0.000 0.205 27 K C 1.900 178.470 176.600 -0.049 0.000 1.049 27 K CA 1.737 57.995 56.287 -0.048 0.000 0.939 27 K CB -1.305 31.170 32.500 -0.042 0.000 0.717 27 K HN 0.825 nan 8.250 nan 0.000 0.438 28 Q N -0.690 119.081 119.800 -0.048 0.000 2.152 28 Q HA -0.178 4.162 4.340 -0.001 0.000 0.206 28 Q C 2.482 178.455 176.000 -0.046 0.000 0.985 28 Q CA 1.728 57.503 55.803 -0.047 0.000 0.863 28 Q CB -0.083 28.627 28.738 -0.047 0.000 0.904 28 Q HN 0.585 nan 8.270 nan 0.000 0.422 29 R N 0.744 121.215 120.500 -0.048 0.000 2.075 29 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 29 R C 1.649 177.920 176.300 -0.049 0.000 1.126 29 R CA 1.436 57.514 56.100 -0.038 0.000 0.963 29 R CB 0.104 30.380 30.300 -0.041 0.000 0.858 29 R HN 0.292 nan 8.270 nan 0.000 0.435 30 E N -0.074 120.088 120.200 -0.064 0.000 2.150 30 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 30 E C 1.851 178.412 176.600 -0.064 0.000 0.985 30 E CA 0.592 56.943 56.400 -0.081 0.000 0.814 30 E CB 0.089 29.740 29.700 -0.081 0.000 0.752 30 E HN 0.268 nan 8.360 nan 0.000 0.466 31 E N 0.529 120.698 120.200 -0.051 0.000 2.072 31 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 31 E C 2.223 178.805 176.600 -0.030 0.000 0.985 31 E CA 0.630 57.006 56.400 -0.040 0.000 0.801 31 E CB -0.029 29.647 29.700 -0.039 0.000 0.750 31 E HN 0.105 nan 8.360 nan 0.000 0.452 32 V N 0.589 120.483 119.914 -0.033 0.000 2.295 32 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 32 V C 2.590 178.679 176.094 -0.007 0.000 1.049 32 V CA 1.299 63.582 62.300 -0.027 0.000 1.024 32 V CB -0.528 31.271 31.823 -0.039 0.000 0.648 32 V HN 0.069 nan 8.190 nan 0.000 0.447 33 V N -0.249 119.655 119.914 -0.017 0.000 2.332 33 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 33 V C 2.697 178.816 176.094 0.042 0.000 1.055 33 V CA 2.455 64.755 62.300 0.000 0.000 1.038 33 V CB -0.648 31.127 31.823 -0.081 0.000 0.651 33 V HN 0.634 nan 8.190 nan 0.000 0.450 34 S N -0.550 115.153 115.700 0.005 0.000 2.356 34 S HA -0.164 4.306 4.470 -0.001 0.000 0.223 34 S C 2.011 176.656 174.600 0.075 0.000 1.032 34 S CA 1.846 60.059 58.200 0.022 0.000 1.005 34 S CB -0.194 62.992 63.200 -0.023 0.000 0.867 34 S HN 0.324 nan 8.310 nan 0.000 0.449 35 V N 2.180 122.121 119.914 0.044 0.000 2.287 35 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 35 V C 2.455 178.587 176.094 0.063 0.000 1.053 35 V CA 2.061 64.389 62.300 0.046 0.000 1.027 35 V CB -0.728 31.109 31.823 0.024 0.000 0.646 35 V HN 0.480 nan 8.190 nan 0.000 0.447 36 L N -1.683 119.582 121.223 0.070 0.000 2.056 36 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 36 L C 2.460 179.374 176.870 0.072 0.000 1.078 36 L CA 1.852 56.732 54.840 0.067 0.000 0.749 36 L CB -0.642 41.465 42.059 0.078 0.000 0.901 36 L HN 0.381 nan 8.230 nan 0.000 0.433 37 Y N 0.999 121.301 120.300 0.003 0.000 2.145 37 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 37 Y C 2.699 178.596 175.900 -0.004 0.000 1.145 37 Y CA 1.655 59.757 58.100 0.003 0.000 1.148 37 Y CB -0.050 38.411 38.460 0.002 0.000 0.981 37 Y HN -0.024 nan 8.280 nan 0.000 0.507 38 R N -0.396 120.222 120.500 0.198 0.000 2.193 38 R HA 0.000 4.340 4.340 -0.001 0.000 0.213 38 R C 1.086 177.398 176.300 0.019 0.000 1.055 38 R CA 0.621 56.796 56.100 0.125 0.000 0.995 38 R CB -0.170 30.204 30.300 0.123 0.000 0.893 38 R HN 0.092 nan 8.270 nan 0.000 0.459 39 S N -0.333 115.369 115.700 0.004 0.000 2.548 39 S HA 0.190 4.660 4.470 -0.001 0.000 0.277 39 S C 0.978 175.542 174.600 -0.061 0.000 1.315 39 S CA -0.546 57.644 58.200 -0.016 0.000 1.050 39 S CB 1.441 64.641 63.200 -0.000 0.000 0.918 39 S HN 0.359 nan 8.310 nan 0.000 0.497 40 G N 2.859 111.630 108.800 -0.048 0.000 3.371 40 G HA2 0.319 4.279 3.960 -0.001 0.000 0.248 40 G HA3 0.319 4.279 3.960 -0.001 0.000 0.248 40 G C 0.425 175.293 174.900 -0.054 0.000 1.161 40 G CA 0.309 45.370 45.100 -0.067 0.000 0.796 40 G HN 0.880 nan 8.290 nan 0.000 0.539 41 T N -3.340 111.188 114.554 -0.043 0.000 2.773 41 T HA 0.530 4.880 4.350 -0.001 0.000 0.278 41 T C -1.036 173.624 174.700 -0.067 0.000 1.011 41 T CA -0.824 61.283 62.100 0.012 0.000 1.014 41 T CB 1.837 70.748 68.868 0.071 0.000 1.293 41 T HN 0.045 nan 8.240 nan 0.000 0.554 42 H N -0.098 118.999 119.070 0.044 0.000 2.552 42 H HA 0.630 5.186 4.556 -0.000 0.000 0.311 42 H C -0.518 174.848 175.328 0.064 0.000 1.071 42 H CA -0.552 55.532 56.048 0.060 0.000 1.307 42 H CB 0.539 30.328 29.762 0.044 0.000 1.416 42 H HN 0.402 nan 8.280 nan 0.000 0.464 43 L N 2.272 123.600 121.223 0.176 0.000 2.325 43 L HA 0.403 4.743 4.340 -0.001 0.000 0.278 43 L C 0.420 177.418 176.870 0.213 0.000 1.023 43 L CA -0.935 53.998 54.840 0.155 0.000 0.811 43 L CB 1.578 43.706 42.059 0.114 0.000 1.249 43 L HN 0.643 nan 8.230 nan 0.000 0.431 44 S N 1.256 117.053 115.700 0.161 0.000 2.632 44 S HA 0.353 4.823 4.470 -0.001 0.000 0.267 44 S C -2.064 172.627 174.600 0.152 0.000 1.276 44 S CA -1.183 57.129 58.200 0.185 0.000 0.998 44 S CB 1.318 64.587 63.200 0.116 0.000 0.953 44 S HN 0.390 nan 8.310 nan 0.000 0.547 45 P HA -0.039 nan 4.420 nan 0.000 0.220 45 P C 0.903 178.166 177.300 -0.063 0.000 1.148 45 P CA 1.047 64.131 63.100 -0.027 0.000 0.803 45 P CB 0.026 31.673 31.700 -0.088 0.000 0.782 46 E N -0.211 119.989 120.200 0.000 0.000 2.072 46 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 46 E C 1.902 178.519 176.600 0.028 0.000 0.985 46 E CA 1.157 57.559 56.400 0.003 0.000 0.801 46 E CB -0.638 29.076 29.700 0.024 0.000 0.750 46 E HN 0.410 nan 8.360 nan 0.000 0.452 47 E N 0.133 120.355 120.200 0.036 0.000 2.072 47 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 47 E C 2.115 178.755 176.600 0.067 0.000 0.985 47 E CA 0.827 57.257 56.400 0.049 0.000 0.801 47 E CB -0.133 29.593 29.700 0.044 0.000 0.750 47 E HN 0.258 nan 8.360 nan 0.000 0.452 48 I N 1.058 121.646 120.570 0.031 0.000 2.179 48 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 48 I C 2.406 178.517 176.117 -0.010 0.000 1.088 48 I CA 1.186 62.488 61.300 0.003 0.000 1.357 48 I CB -0.387 37.588 38.000 -0.042 0.000 1.051 48 I HN 0.104 nan 8.210 nan 0.000 0.409 49 T N -1.107 113.429 114.554 -0.030 0.000 2.720 49 T HA -0.288 4.062 4.350 -0.001 0.000 0.268 49 T C 1.859 176.562 174.700 0.004 0.000 1.037 49 T CA 1.871 63.946 62.100 -0.041 0.000 1.144 49 T CB -0.479 68.345 68.868 -0.073 0.000 0.864 49 T HN 0.452 nan 8.240 nan 0.000 0.444 50 H N 0.846 119.893 119.070 -0.038 0.000 2.387 50 H HA -0.003 4.552 4.556 -0.000 0.000 0.299 50 H C 2.337 177.653 175.328 -0.021 0.000 1.090 50 H CA 1.654 57.688 56.048 -0.024 0.000 1.332 50 H CB -0.173 29.581 29.762 -0.014 0.000 1.386 50 H HN 0.177 nan 8.280 nan 0.000 0.516 51 S N -0.394 115.328 115.700 0.036 0.000 2.368 51 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 51 S C 1.934 176.494 174.600 -0.067 0.000 1.029 51 S CA 1.113 59.304 58.200 -0.014 0.000 0.988 51 S CB -0.124 63.092 63.200 0.027 0.000 0.838 51 S HN 0.289 nan 8.310 nan 0.000 0.462 52 I N 1.713 122.248 120.570 -0.058 0.000 2.493 52 I HA -0.013 4.157 4.170 -0.001 0.000 0.254 52 I C 2.112 178.181 176.117 -0.080 0.000 1.160 52 I CA 1.042 62.305 61.300 -0.062 0.000 1.445 52 I CB -0.499 37.466 38.000 -0.058 0.000 1.086 52 I HN 0.127 nan 8.210 nan 0.000 0.433 53 R N -0.312 120.124 120.500 -0.108 0.000 2.307 53 R HA -0.125 4.214 4.340 -0.001 0.000 0.199 53 R C 1.952 178.177 176.300 -0.125 0.000 1.000 53 R CA 0.249 56.282 56.100 -0.112 0.000 1.023 53 R CB -0.141 30.087 30.300 -0.121 0.000 0.908 53 R HN 0.309 nan 8.270 nan 0.000 0.473 54 Q N 1.666 121.382 119.800 -0.140 0.000 2.124 54 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 54 Q C 2.118 178.073 176.000 -0.074 0.000 0.977 54 Q CA 2.542 58.276 55.803 -0.116 0.000 0.850 54 Q CB 0.049 28.726 28.738 -0.103 0.000 0.901 54 Q HN 0.257 nan 8.270 nan 0.000 0.429 55 K N -0.136 120.226 120.400 -0.064 0.000 2.161 55 K HA 0.077 4.397 4.320 -0.001 0.000 0.205 55 K C 0.584 177.157 176.600 -0.046 0.000 1.035 55 K CA 0.987 57.245 56.287 -0.049 0.000 0.970 55 K CB -0.573 31.901 32.500 -0.043 0.000 0.866 55 K HN 0.332 nan 8.250 nan 0.000 0.461 56 D N 0.597 120.968 120.400 -0.048 0.000 2.479 56 D HA 0.260 4.900 4.640 -0.001 0.000 0.218 56 D C 0.309 176.581 176.300 -0.046 0.000 1.131 56 D CA -0.210 53.765 54.000 -0.043 0.000 0.916 56 D CB 1.225 42.000 40.800 -0.041 0.000 1.022 56 D HN 0.129 nan 8.370 nan 0.000 0.515 57 K N 1.512 121.887 120.400 -0.042 0.000 2.209 57 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 57 K C 1.119 177.699 176.600 -0.034 0.000 1.048 57 K CA 0.768 57.030 56.287 -0.042 0.000 0.940 57 K CB 0.129 32.608 32.500 -0.035 0.000 0.729 57 K HN 0.255 nan 8.250 nan 0.000 0.451 58 N N 0.074 118.757 118.700 -0.029 0.000 2.449 58 N HA -0.023 4.717 4.740 -0.001 0.000 0.191 58 N C -0.594 174.901 175.510 -0.025 0.000 1.161 58 N CA 0.353 53.389 53.050 -0.023 0.000 0.863 58 N CB 0.124 38.600 38.487 -0.019 0.000 0.980 58 N HN 0.035 nan 8.380 nan 0.000 0.458 59 T N 1.079 115.612 114.554 -0.034 0.000 2.867 59 T HA 0.080 4.429 4.350 -0.001 0.000 0.297 59 T C 0.801 175.479 174.700 -0.037 0.000 0.989 59 T CA -0.110 61.967 62.100 -0.038 0.000 1.159 59 T CB 0.354 69.192 68.868 -0.050 0.000 0.928 59 T HN 0.200 nan 8.240 nan 0.000 0.538 60 S N 3.192 118.873 115.700 -0.032 0.000 2.610 60 S HA 0.368 4.838 4.470 -0.001 0.000 0.273 60 S C 1.281 175.843 174.600 -0.063 0.000 1.274 60 S CA -1.025 57.159 58.200 -0.027 0.000 1.023 60 S CB 0.694 63.892 63.200 -0.003 0.000 0.962 60 S HN 0.696 nan 8.310 nan 0.000 0.523 61 I N 1.705 122.228 120.570 -0.078 0.000 2.830 61 I HA -0.154 4.016 4.170 -0.001 0.000 0.263 61 I C 2.342 178.301 176.117 -0.264 0.000 1.230 61 I CA 1.254 62.421 61.300 -0.223 0.000 1.480 61 I CB -0.270 37.602 38.000 -0.212 0.000 1.095 61 I HN 0.936 nan 8.210 nan 0.000 0.455 62 S N 0.059 115.769 115.700 0.016 0.000 2.383 62 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 62 S C 2.175 176.832 174.600 0.096 0.000 1.026 62 S CA 1.176 59.488 58.200 0.188 0.000 0.981 62 S CB -0.785 62.502 63.200 0.145 0.000 0.818 62 S HN 0.611 nan 8.310 nan 0.000 0.472 63 S N 1.652 117.359 115.700 0.011 0.000 2.382 63 S HA -0.039 4.431 4.470 -0.001 0.000 0.228 63 S C 1.844 176.427 174.600 -0.029 0.000 1.027 63 S CA 1.041 59.238 58.200 -0.005 0.000 0.991 63 S CB -1.068 62.118 63.200 -0.024 0.000 0.823 63 S HN 0.379 nan 8.310 nan 0.000 0.469 64 V N 0.821 120.673 119.914 -0.103 0.000 2.307 64 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 64 V C 2.348 178.368 176.094 -0.123 0.000 1.045 64 V CA 1.712 63.918 62.300 -0.156 0.000 1.024 64 V CB -1.123 30.547 31.823 -0.254 0.000 0.651 64 V HN 0.421 nan 8.190 nan 0.000 0.449 65 Y N 1.009 121.290 120.300 -0.032 0.000 2.081 65 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 65 Y C 2.689 178.585 175.900 -0.006 0.000 1.163 65 Y CA 1.756 59.843 58.100 -0.022 0.000 1.135 65 Y CB -0.815 37.652 38.460 0.011 0.000 0.970 65 Y HN 0.166 nan 8.280 nan 0.000 0.498 66 R N -0.155 120.447 120.500 0.170 0.000 2.083 66 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 66 R C 2.280 178.641 176.300 0.103 0.000 1.137 66 R CA 2.007 58.174 56.100 0.112 0.000 0.951 66 R CB -0.739 29.602 30.300 0.068 0.000 0.851 66 R HN 0.338 nan 8.270 nan 0.000 0.434 67 I N 0.902 121.509 120.570 0.061 0.000 2.127 67 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 67 I C 2.326 178.506 176.117 0.104 0.000 1.075 67 I CA 1.441 62.786 61.300 0.075 0.000 1.334 67 I CB -0.358 37.649 38.000 0.011 0.000 1.040 67 I HN 0.146 nan 8.210 nan 0.000 0.405 68 L N 0.492 121.716 121.223 0.001 0.000 2.043 68 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 68 L C 2.313 179.216 176.870 0.056 0.000 1.075 68 L CA 1.386 56.175 54.840 -0.085 0.000 0.752 68 L CB -0.860 40.976 42.059 -0.372 0.000 0.891 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 N N -0.261 118.510 118.700 0.119 0.000 2.223 69 N HA -0.210 4.530 4.740 -0.001 0.000 0.185 69 N C 1.685 177.303 175.510 0.180 0.000 1.016 69 N CA 1.320 54.462 53.050 0.154 0.000 0.863 69 N CB -0.358 38.218 38.487 0.148 0.000 0.983 69 N HN 0.314 nan 8.380 nan 0.000 0.429 70 F N 1.437 121.429 119.950 0.070 0.000 2.128 70 F HA 0.034 4.561 4.527 -0.000 0.000 0.295 70 F C 2.014 177.896 175.800 0.137 0.000 1.100 70 F CA 0.803 58.854 58.000 0.086 0.000 1.260 70 F CB -0.123 38.918 39.000 0.069 0.000 1.009 70 F HN -0.105 nan 8.300 nan 0.000 0.476 71 L N 0.205 121.475 121.223 0.078 0.000 2.083 71 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 71 L C 2.556 179.461 176.870 0.057 0.000 1.083 71 L CA 1.433 56.329 54.840 0.093 0.000 0.752 71 L CB -0.800 41.361 42.059 0.170 0.000 0.899 71 L HN 0.242 nan 8.230 nan 0.000 0.433 72 E N 0.808 121.044 120.200 0.060 0.000 2.107 72 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 72 E C 2.110 178.696 176.600 -0.024 0.000 0.982 72 E CA 0.977 57.417 56.400 0.066 0.000 0.809 72 E CB 0.104 29.895 29.700 0.151 0.000 0.756 72 E HN 0.310 nan 8.360 nan 0.000 0.459 73 K N 0.587 120.951 120.400 -0.060 0.000 2.097 73 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 73 K C 1.290 177.771 176.600 -0.198 0.000 1.049 73 K CA 0.982 57.209 56.287 -0.100 0.000 0.933 73 K CB 0.132 32.592 32.500 -0.067 0.000 0.717 73 K HN 0.010 nan 8.250 nan 0.000 0.442 74 E N 0.976 120.978 120.200 -0.331 0.000 2.476 74 E HA -0.016 4.334 4.350 -0.001 0.000 0.191 74 E C -0.209 176.032 176.600 -0.598 0.000 1.064 74 E CA -0.014 56.108 56.400 -0.464 0.000 0.866 74 E CB -0.017 29.351 29.700 -0.553 0.000 0.952 74 E HN 0.282 nan 8.360 nan 0.000 0.492 75 N N -0.293 118.203 118.700 -0.341 0.000 2.741 75 N HA -0.200 4.540 4.740 -0.001 0.000 0.250 75 N C 0.246 175.592 175.510 -0.273 0.000 1.115 75 N CA 0.546 53.437 53.050 -0.265 0.000 0.724 75 N CB -1.731 36.606 38.487 -0.251 0.000 1.090 75 N HN 0.184 nan 8.380 nan 0.000 0.558 76 F N 0.406 120.329 119.950 -0.045 0.000 2.416 76 F HA 0.265 4.792 4.527 -0.000 0.000 0.296 76 F C 1.686 177.504 175.800 0.030 0.000 1.099 76 F CA 0.485 58.481 58.000 -0.006 0.000 1.427 76 F CB 0.215 39.204 39.000 -0.017 0.000 1.079 76 F HN 0.222 nan 8.300 nan 0.000 0.536 77 I N -4.112 116.574 120.570 0.194 0.000 3.074 77 I HA 0.654 4.824 4.170 -0.001 0.000 0.310 77 I C -0.660 175.538 176.117 0.134 0.000 1.153 77 I CA -0.906 60.496 61.300 0.170 0.000 0.993 77 I CB 2.244 40.364 38.000 0.200 0.000 1.237 77 I HN -0.436 nan 8.210 nan 0.000 0.443 78 S N 1.858 117.638 115.700 0.134 0.000 2.503 78 S HA 0.611 5.081 4.470 -0.001 0.000 0.301 78 S C -0.808 173.838 174.600 0.077 0.000 1.087 78 S CA -0.625 57.626 58.200 0.085 0.000 1.042 78 S CB 2.202 65.433 63.200 0.051 0.000 1.043 78 S HN 0.546 nan 8.310 nan 0.000 0.489 79 V N 3.932 123.839 119.914 -0.011 0.000 2.483 79 V HA 0.663 4.783 4.120 -0.001 0.000 0.295 79 V C -1.057 174.911 176.094 -0.209 0.000 1.035 79 V CA -0.762 61.407 62.300 -0.220 0.000 0.896 79 V CB 1.457 33.157 31.823 -0.205 0.000 0.986 79 V HN 0.740 nan 8.190 nan 0.000 0.447 80 L N 5.901 126.950 121.223 -0.290 0.000 2.313 80 L HA 0.581 4.921 4.340 -0.001 0.000 0.283 80 L C -0.084 176.657 176.870 -0.215 0.000 1.013 80 L CA 0.142 54.822 54.840 -0.267 0.000 0.816 80 L CB 1.759 43.586 42.059 -0.385 0.000 1.236 80 L HN 0.710 nan 8.230 nan 0.000 0.419 81 E N 2.961 123.085 120.200 -0.127 0.000 1.996 81 E HA 0.139 4.489 4.350 -0.001 0.000 0.280 81 E C 0.462 177.079 176.600 0.028 0.000 1.092 81 E CA 0.309 56.678 56.400 -0.051 0.000 0.862 81 E CB 0.710 30.404 29.700 -0.012 0.000 1.066 81 E HN 0.785 nan 8.360 nan 0.000 0.396 82 T N -0.874 113.692 114.554 0.020 0.000 3.054 82 T HA 0.071 4.421 4.350 -0.001 0.000 0.259 82 T C 0.844 175.628 174.700 0.139 0.000 1.092 82 T CA 0.058 62.222 62.100 0.107 0.000 1.121 82 T CB 0.335 69.223 68.868 0.034 0.000 0.912 82 T HN 0.145 nan 8.240 nan 0.000 0.489 83 S N -1.080 114.646 115.700 0.044 0.000 2.752 83 S HA 0.636 5.105 4.470 -0.001 0.000 0.284 83 S C 1.263 175.849 174.600 -0.024 0.000 1.189 83 S CA -0.373 57.815 58.200 -0.019 0.000 0.835 83 S CB 1.234 64.421 63.200 -0.022 0.000 1.192 83 S HN 0.243 nan 8.310 nan 0.000 0.506 84 K N 0.764 121.139 120.400 -0.043 0.000 2.103 84 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 84 K C 2.030 178.619 176.600 -0.017 0.000 1.048 84 K CA 2.492 58.761 56.287 -0.030 0.000 0.930 84 K CB -1.217 31.262 32.500 -0.035 0.000 0.716 84 K HN 0.704 nan 8.250 nan 0.000 0.444 85 S N -1.335 114.357 115.700 -0.014 0.000 2.527 85 S HA 0.277 4.747 4.470 -0.001 0.000 0.227 85 S C 1.570 176.175 174.600 0.009 0.000 1.059 85 S CA 0.354 58.552 58.200 -0.004 0.000 0.919 85 S CB -0.300 62.899 63.200 -0.002 0.000 0.805 85 S HN 0.735 nan 8.310 nan 0.000 0.500 86 G N 2.969 111.773 108.800 0.006 0.000 2.299 86 G HA2 0.438 4.398 3.960 -0.001 0.000 0.256 86 G HA3 0.438 4.398 3.960 -0.001 0.000 0.256 86 G C -0.432 174.463 174.900 -0.007 0.000 1.259 86 G CA -0.369 44.739 45.100 0.013 0.000 0.943 86 G HN 0.191 nan 8.290 nan 0.000 0.479 87 R N 2.276 122.777 120.500 0.003 0.000 2.637 87 R HA 0.559 4.898 4.340 -0.001 0.000 0.291 87 R C -0.011 176.214 176.300 -0.126 0.000 0.963 87 R CA -0.706 55.330 56.100 -0.106 0.000 0.901 87 R CB 2.339 32.602 30.300 -0.061 0.000 1.160 87 R HN 0.633 nan 8.270 nan 0.000 0.457 88 R N 1.591 121.910 120.500 -0.302 0.000 2.725 88 R HA 0.503 4.842 4.340 -0.001 0.000 0.277 88 R C -1.087 175.004 176.300 -0.348 0.000 0.987 88 R CA -0.749 55.254 56.100 -0.161 0.000 0.901 88 R CB 2.181 32.472 30.300 -0.014 0.000 1.207 88 R HN 0.473 nan 8.270 nan 0.000 0.463 89 Y N 0.446 120.801 120.300 0.093 0.000 2.499 89 Y HA 0.356 4.905 4.550 -0.000 0.000 0.347 89 Y C 0.084 176.013 175.900 0.049 0.000 0.987 89 Y CA -0.771 57.374 58.100 0.075 0.000 1.044 89 Y CB 2.266 40.765 38.460 0.066 0.000 1.245 89 Y HN 0.571 nan 8.280 nan 0.000 0.461 90 E N 1.128 121.434 120.200 0.177 0.000 2.433 90 E HA 0.483 4.833 4.350 -0.001 0.000 0.278 90 E C -1.718 174.930 176.600 0.080 0.000 0.976 90 E CA -1.195 55.233 56.400 0.047 0.000 0.793 90 E CB 2.407 32.039 29.700 -0.114 0.000 1.311 90 E HN 0.483 nan 8.360 nan 0.000 0.460 91 I N 1.432 122.025 120.570 0.038 0.000 2.752 91 I HA 0.099 4.269 4.170 -0.001 0.000 0.287 91 I C 1.092 177.250 176.117 0.068 0.000 1.188 91 I CA 0.481 61.824 61.300 0.071 0.000 1.427 91 I CB 1.318 39.335 38.000 0.029 0.000 1.365 91 I HN 0.785 nan 8.210 nan 0.000 0.585 92 A N 6.651 129.532 122.820 0.102 0.000 2.016 92 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 92 A C 1.562 179.181 177.584 0.058 0.000 1.162 92 A CA 0.955 53.036 52.037 0.073 0.000 0.662 92 A CB -0.738 18.300 19.000 0.063 0.000 0.812 92 A HN 0.892 nan 8.150 nan 0.000 0.450 93 A N 0.485 123.348 122.820 0.071 0.000 3.074 93 A HA 0.430 4.750 4.320 -0.001 0.000 0.251 93 A C 0.235 177.823 177.584 0.006 0.000 1.695 93 A CA -0.105 51.966 52.037 0.057 0.000 1.343 93 A CB -0.653 18.415 19.000 0.114 0.000 1.078 93 A HN 0.445 nan 8.150 nan 0.000 0.644 94 K N 0.438 120.848 120.400 0.017 0.000 2.385 94 K HA 0.398 4.717 4.320 -0.001 0.000 0.248 94 K C -0.451 176.181 176.600 0.053 0.000 0.955 94 K CA -0.745 55.549 56.287 0.012 0.000 0.816 94 K CB 1.944 34.454 32.500 0.018 0.000 1.250 94 K HN 0.516 nan 8.250 nan 0.000 0.434 95 E N 1.162 121.390 120.200 0.046 0.000 2.418 95 E HA -0.085 4.265 4.350 -0.001 0.000 0.261 95 E C -0.332 176.343 176.600 0.125 0.000 1.070 95 E CA 0.170 56.613 56.400 0.070 0.000 0.931 95 E CB 0.266 29.994 29.700 0.045 0.000 0.954 95 E HN 0.400 nan 8.360 nan 0.000 0.439 96 H N 2.924 122.001 119.070 0.013 0.000 3.064 96 H HA -0.050 4.506 4.556 -0.001 0.000 0.329 96 H C -0.356 174.971 175.328 -0.001 0.000 1.020 96 H CA 0.639 56.656 56.048 -0.050 0.000 1.402 96 H CB 0.293 30.000 29.762 -0.092 0.000 1.379 96 H HN 0.481 nan 8.280 nan 0.000 0.594 97 H N 2.209 120.671 119.070 -1.014 0.000 3.042 97 H HA 0.319 4.874 4.556 -0.000 0.000 0.346 97 H C -1.230 173.445 175.328 -1.088 0.000 1.294 97 H CA -1.064 54.411 56.048 -0.955 0.000 1.141 97 H CB 1.007 30.445 29.762 -0.542 0.000 1.872 97 H HN 0.582 nan 8.280 nan 0.000 0.541 98 D N 0.264 120.045 120.400 -1.032 0.000 2.569 98 D HA 0.329 4.969 4.640 -0.001 0.000 0.266 98 D C -0.596 175.136 176.300 -0.947 0.000 1.164 98 D CA -0.406 53.006 54.000 -0.979 0.000 1.071 98 D CB 1.505 41.737 40.800 -0.945 0.000 1.183 98 D HN 0.533 nan 8.370 nan 0.000 0.613 99 H N -0.729 118.232 119.070 -0.181 0.000 2.589 99 H HA 0.485 5.041 4.556 -0.001 0.000 0.351 99 H C -0.571 174.855 175.328 0.163 0.000 1.074 99 H CA -0.471 55.588 56.048 0.019 0.000 1.203 99 H CB 1.712 31.400 29.762 -0.124 0.000 1.558 99 H HN 0.067 nan 8.280 nan 0.000 0.522 100 I N 4.474 125.206 120.570 0.271 0.000 2.336 100 I HA 0.315 4.485 4.170 -0.001 0.000 0.292 100 I C -0.469 175.645 176.117 -0.005 0.000 0.991 100 I CA -0.332 61.012 61.300 0.072 0.000 1.227 100 I CB 0.921 38.931 38.000 0.016 0.000 1.366 100 I HN 0.413 nan 8.210 nan 0.000 0.466 101 I N 6.076 126.599 120.570 -0.079 0.000 2.447 101 I HA 0.238 4.408 4.170 -0.001 0.000 0.287 101 I C -0.381 175.770 176.117 0.057 0.000 1.023 101 I CA -0.557 60.721 61.300 -0.037 0.000 1.083 101 I CB 1.921 39.876 38.000 -0.076 0.000 1.245 101 I HN 0.536 nan 8.210 nan 0.000 0.434 102 C N 6.864 126.179 119.300 0.024 0.000 2.499 102 C HA 0.311 4.770 4.460 -0.001 0.000 0.386 102 C C 1.741 176.721 174.990 -0.015 0.000 1.293 102 C CA -0.291 58.723 59.018 -0.007 0.000 1.884 102 C CB -0.458 27.231 27.740 -0.085 0.000 2.509 102 C HN 0.874 nan 8.230 nan 0.000 0.566 103 L N 4.141 125.360 121.223 -0.006 0.000 2.291 103 L HA -0.051 4.288 4.340 -0.001 0.000 0.214 103 L C 2.551 179.288 176.870 -0.221 0.000 1.120 103 L CA 1.004 55.835 54.840 -0.014 0.000 0.799 103 L CB -0.664 41.494 42.059 0.166 0.000 0.925 103 L HN 0.814 nan 8.230 nan 0.000 0.446 104 H N -0.758 117.960 119.070 -0.587 0.000 2.476 104 H HA -0.030 4.526 4.556 -0.001 0.000 0.292 104 H C 2.110 177.242 175.328 -0.326 0.000 1.019 104 H CA 1.705 57.382 56.048 -0.618 0.000 1.330 104 H CB 0.574 29.635 29.762 -1.169 0.000 1.451 104 H HN 0.513 nan 8.280 nan 0.000 0.535 105 C N -1.944 117.284 119.300 -0.121 0.000 3.097 105 C HA 0.556 5.016 4.460 -0.001 0.000 0.335 105 C C 1.775 176.731 174.990 -0.058 0.000 1.283 105 C CA 0.615 59.597 59.018 -0.060 0.000 1.778 105 C CB 0.460 28.170 27.740 -0.050 0.000 2.365 105 C HN 0.650 nan 8.230 nan 0.000 0.627 106 G N 1.295 110.058 108.800 -0.061 0.000 2.175 106 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 106 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 106 G C 0.080 174.966 174.900 -0.024 0.000 0.982 106 G CA 0.372 45.454 45.100 -0.031 0.000 0.641 106 G HN 0.904 nan 8.290 nan 0.000 0.527 107 K N 0.590 120.972 120.400 -0.030 0.000 2.524 107 K HA 0.356 4.676 4.320 -0.001 0.000 0.279 107 K C 0.179 176.764 176.600 -0.025 0.000 0.993 107 K CA 0.138 56.413 56.287 -0.021 0.000 1.030 107 K CB 0.021 32.506 32.500 -0.025 0.000 0.891 107 K HN 0.311 nan 8.250 nan 0.000 0.488 108 I N 6.275 126.829 120.570 -0.027 0.000 2.406 108 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 108 I C -0.286 175.825 176.117 -0.010 0.000 0.999 108 I CA -0.796 60.465 61.300 -0.065 0.000 1.124 108 I CB 1.496 39.358 38.000 -0.229 0.000 1.289 108 I HN 0.492 nan 8.210 nan 0.000 0.441 109 I N 5.985 126.569 120.570 0.023 0.000 2.382 109 I HA 0.276 4.446 4.170 -0.001 0.000 0.286 109 I C -0.066 176.122 176.117 0.117 0.000 1.002 109 I CA -0.583 60.754 61.300 0.061 0.000 1.135 109 I CB 1.537 39.566 38.000 0.049 0.000 1.288 109 I HN 0.550 nan 8.210 nan 0.000 0.448 110 E N 6.287 126.533 120.200 0.076 0.000 2.354 110 E HA 0.470 4.820 4.350 -0.001 0.000 0.269 110 E C -1.120 175.550 176.600 0.116 0.000 1.036 110 E CA -0.194 56.212 56.400 0.011 0.000 0.876 110 E CB 1.197 30.771 29.700 -0.211 0.000 1.009 110 E HN 0.429 nan 8.360 nan 0.000 0.416 111 F N -0.809 119.093 119.950 -0.081 0.000 2.668 111 F HA 0.749 5.275 4.527 -0.001 0.000 0.309 111 F C -1.606 174.172 175.800 -0.037 0.000 1.117 111 F CA -1.228 56.741 58.000 -0.051 0.000 0.951 111 F CB 1.358 40.336 39.000 -0.037 0.000 1.323 111 F HN 0.338 nan 8.300 nan 0.000 0.451 112 A N 2.408 125.250 122.820 0.037 0.000 2.651 112 A HA 0.483 4.803 4.320 -0.001 0.000 0.290 112 A C -1.888 175.793 177.584 0.162 0.000 1.185 112 A CA -0.436 51.597 52.037 -0.006 0.000 0.746 112 A CB 0.325 19.326 19.000 0.002 0.000 1.213 112 A HN 0.848 nan 8.150 nan 0.000 0.429 113 D N 3.491 124.055 120.400 0.274 0.000 2.316 113 D HA 0.471 5.111 4.640 -0.001 0.000 0.245 113 D C -1.506 174.871 176.300 0.127 0.000 1.171 113 D CA -1.603 52.522 54.000 0.208 0.000 0.856 113 D CB 1.562 42.501 40.800 0.233 0.000 1.090 113 D HN 0.189 nan 8.370 nan 0.000 0.476 114 P HA -0.162 nan 4.420 nan 0.000 0.215 114 P C 0.988 178.316 177.300 0.046 0.000 1.153 114 P CA 0.888 64.024 63.100 0.060 0.000 0.853 114 P CB 0.213 31.941 31.700 0.046 0.000 0.788 115 E N -0.421 119.805 120.200 0.045 0.000 2.051 115 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 115 E C 1.926 178.543 176.600 0.029 0.000 0.991 115 E CA 1.062 57.480 56.400 0.031 0.000 0.799 115 E CB -0.370 29.346 29.700 0.026 0.000 0.748 115 E HN -0.007 nan 8.360 nan 0.000 0.449 116 I N 1.726 122.327 120.570 0.051 0.000 2.163 116 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 116 I C 2.298 178.411 176.117 -0.007 0.000 1.085 116 I CA 1.365 62.691 61.300 0.044 0.000 1.347 116 I CB -1.152 36.919 38.000 0.118 0.000 1.044 116 I HN 0.248 nan 8.210 nan 0.000 0.408 117 E N 0.776 120.981 120.200 0.008 0.000 2.085 117 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 117 E C 1.906 178.483 176.600 -0.039 0.000 0.994 117 E CA 1.041 57.421 56.400 -0.033 0.000 0.801 117 E CB -0.482 29.236 29.700 0.030 0.000 0.743 117 E HN 0.509 nan 8.360 nan 0.000 0.453 118 N N 0.872 119.565 118.700 -0.010 0.000 2.142 118 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 118 N C 1.851 177.352 175.510 -0.015 0.000 1.023 118 N CA 0.752 53.797 53.050 -0.009 0.000 0.852 118 N CB -0.250 38.238 38.487 0.001 0.000 0.998 118 N HN 0.167 nan 8.380 nan 0.000 0.424 119 R N 0.910 121.402 120.500 -0.014 0.000 2.096 119 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 119 R C 2.143 178.432 176.300 -0.019 0.000 1.127 119 R CA 0.991 57.084 56.100 -0.011 0.000 0.968 119 R CB -0.182 30.116 30.300 -0.003 0.000 0.861 119 R HN 0.440 nan 8.270 nan 0.000 0.440 120 Q N 0.225 119.995 119.800 -0.049 0.000 2.061 120 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 120 Q C 1.867 177.849 176.000 -0.029 0.000 0.984 120 Q CA 1.303 57.065 55.803 -0.068 0.000 0.846 120 Q CB -0.138 28.488 28.738 -0.187 0.000 0.902 120 Q HN 0.346 nan 8.270 nan 0.000 0.421 121 N N 0.676 119.359 118.700 -0.029 0.000 2.120 121 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 121 N C 1.559 177.072 175.510 0.005 0.000 1.024 121 N CA 1.297 54.343 53.050 -0.006 0.000 0.852 121 N CB -0.062 38.419 38.487 -0.009 0.000 1.003 121 N HN 0.360 nan 8.380 nan 0.000 0.424 122 E N 0.355 120.554 120.200 -0.001 0.000 2.077 122 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 122 E C 2.082 178.684 176.600 0.003 0.000 0.989 122 E CA 0.754 57.151 56.400 -0.004 0.000 0.800 122 E CB -0.013 29.682 29.700 -0.009 0.000 0.746 122 E HN 0.056 nan 8.360 nan 0.000 0.452 123 V N 1.463 121.392 119.914 0.025 0.000 2.287 123 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 123 V C 2.580 178.762 176.094 0.147 0.000 1.053 123 V CA 1.900 64.243 62.300 0.071 0.000 1.027 123 V CB -0.550 31.329 31.823 0.093 0.000 0.646 123 V HN 0.324 nan 8.190 nan 0.000 0.447 124 V N -0.662 119.329 119.914 0.129 0.000 2.515 124 V HA -0.134 3.985 4.120 -0.001 0.000 0.250 124 V C 2.627 178.806 176.094 0.141 0.000 1.058 124 V CA 2.264 64.671 62.300 0.178 0.000 1.064 124 V CB -1.478 30.401 31.823 0.093 0.000 0.675 124 V HN 0.527 nan 8.190 nan 0.000 0.461 125 K N 1.191 121.625 120.400 0.055 0.000 2.103 125 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 125 K C 2.296 178.874 176.600 -0.037 0.000 1.048 125 K CA 2.061 58.356 56.287 0.014 0.000 0.930 125 K CB -0.937 31.560 32.500 -0.005 0.000 0.716 125 K HN 0.706 nan 8.250 nan 0.000 0.444 126 K N -1.007 119.326 120.400 -0.113 0.000 2.211 126 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 126 K C 0.850 177.188 176.600 -0.436 0.000 1.047 126 K CA 1.679 57.781 56.287 -0.309 0.000 0.935 126 K CB -0.197 32.030 32.500 -0.456 0.000 0.728 126 K HN 0.632 nan 8.250 nan 0.000 0.452 127 Y N 0.696 120.995 120.300 -0.002 0.000 2.524 127 Y HA 0.185 4.734 4.550 -0.001 0.000 0.266 127 Y C -0.043 175.856 175.900 -0.001 0.000 1.180 127 Y CA -0.235 57.865 58.100 -0.001 0.000 1.244 127 Y CB 0.346 38.806 38.460 -0.000 0.000 1.125 127 Y HN 0.080 nan 8.280 nan 0.000 0.524 128 Q N -0.591 119.257 119.800 0.080 0.000 2.457 128 Q HA -0.225 4.115 4.340 -0.001 0.000 0.283 128 Q C 0.093 176.134 176.000 0.068 0.000 1.234 128 Q CA 0.441 56.276 55.803 0.054 0.000 0.877 128 Q CB -1.559 27.201 28.738 0.036 0.000 1.250 128 Q HN 0.481 nan 8.270 nan 0.000 0.481 129 A N 0.921 123.796 122.820 0.092 0.000 2.294 129 A HA 0.637 4.957 4.320 -0.001 0.000 0.330 129 A C -0.211 177.401 177.584 0.047 0.000 1.133 129 A CA -0.564 51.514 52.037 0.067 0.000 0.836 129 A CB 1.242 20.287 19.000 0.075 0.000 1.190 129 A HN 0.197 nan 8.150 nan 0.000 0.492 130 K N 1.509 121.927 120.400 0.030 0.000 2.213 130 K HA 0.445 4.765 4.320 -0.001 0.000 0.270 130 K C -1.212 175.399 176.600 0.019 0.000 1.002 130 K CA -0.608 55.691 56.287 0.021 0.000 0.868 130 K CB 0.776 33.283 32.500 0.012 0.000 1.093 130 K HN 0.558 nan 8.250 nan 0.000 0.454 131 L N 6.617 127.852 121.223 0.019 0.000 2.361 131 L HA 0.099 4.439 4.340 -0.001 0.000 0.278 131 L C 0.513 177.390 176.870 0.013 0.000 1.113 131 L CA 0.325 55.178 54.840 0.022 0.000 0.849 131 L CB 0.564 42.637 42.059 0.024 0.000 1.155 131 L HN 0.778 nan 8.230 nan 0.000 0.452 132 I N 1.984 122.561 120.570 0.011 0.000 3.194 132 I HA 0.207 4.376 4.170 -0.001 0.000 0.271 132 I C 0.806 176.910 176.117 -0.022 0.000 1.150 132 I CA 0.887 62.183 61.300 -0.007 0.000 1.440 132 I CB -0.599 37.395 38.000 -0.010 0.000 1.276 132 I HN 0.748 nan 8.210 nan 0.000 0.457 133 S N 0.696 116.391 115.700 -0.009 0.000 2.672 133 S HA 0.579 5.049 4.470 -0.001 0.000 0.271 133 S C -0.923 173.695 174.600 0.030 0.000 1.171 133 S CA -0.711 57.456 58.200 -0.056 0.000 0.817 133 S CB 2.646 65.788 63.200 -0.096 0.000 1.150 133 S HN 0.464 nan 8.310 nan 0.000 0.478 134 H N -0.453 118.592 119.070 -0.041 0.000 3.037 134 H HA 0.679 5.235 4.556 -0.000 0.000 0.355 134 H C -2.381 172.960 175.328 0.021 0.000 1.263 134 H CA -0.528 55.515 56.048 -0.008 0.000 1.129 134 H CB 1.639 31.395 29.762 -0.009 0.000 1.861 134 H HN 0.650 nan 8.280 nan 0.000 0.546 135 D N 2.072 122.557 120.400 0.143 0.000 2.505 135 D HA 0.318 4.957 4.640 -0.001 0.000 0.250 135 D C -0.985 175.401 176.300 0.143 0.000 1.164 135 D CA -0.423 53.629 54.000 0.087 0.000 0.870 135 D CB 1.265 42.094 40.800 0.047 0.000 1.160 135 D HN 0.614 nan 8.370 nan 0.000 0.549 136 M N 3.566 123.258 119.600 0.153 0.000 2.204 136 M HA 0.427 4.907 4.480 -0.001 0.000 0.293 136 M C -1.684 174.672 176.300 0.094 0.000 0.994 136 M CA -0.491 54.895 55.300 0.143 0.000 0.925 136 M CB 1.273 33.991 32.600 0.196 0.000 1.577 136 M HN 0.066 nan 8.290 nan 0.000 0.439 137 K N 5.550 125.975 120.400 0.043 0.000 2.378 137 K HA 0.659 4.979 4.320 -0.001 0.000 0.252 137 K C -1.408 175.087 176.600 -0.175 0.000 0.931 137 K CA -0.639 55.579 56.287 -0.115 0.000 0.794 137 K CB 2.848 35.151 32.500 -0.328 0.000 1.181 137 K HN 0.726 nan 8.250 nan 0.000 0.425 138 M N 3.346 122.823 119.600 -0.205 0.000 2.190 138 M HA 0.395 4.875 4.480 -0.001 0.000 0.312 138 M C -1.230 174.902 176.300 -0.281 0.000 0.990 138 M CA -0.679 54.529 55.300 -0.152 0.000 0.927 138 M CB 0.986 33.556 32.600 -0.050 0.000 1.571 138 M HN 0.409 nan 8.290 nan 0.000 0.427 139 F N 3.122 123.119 119.950 0.080 0.000 2.408 139 F HA 0.648 5.175 4.527 -0.001 0.000 0.344 139 F C 0.399 176.263 175.800 0.107 0.000 1.112 139 F CA -0.671 57.379 58.000 0.083 0.000 1.096 139 F CB 1.070 40.120 39.000 0.082 0.000 1.129 139 F HN 0.360 nan 8.300 nan 0.000 0.486 140 V N -0.694 119.386 119.914 0.276 0.000 3.103 140 V HA 0.523 4.643 4.120 -0.001 0.000 0.311 140 V C -1.788 174.519 176.094 0.355 0.000 1.322 140 V CA -1.136 61.318 62.300 0.256 0.000 1.063 140 V CB 2.459 34.363 31.823 0.135 0.000 1.090 140 V HN 0.811 nan 8.190 nan 0.000 0.462 141 W N 2.227 123.560 121.300 0.055 0.000 2.362 141 W HA 0.577 5.238 4.660 0.000 0.000 0.316 141 W C 0.238 176.768 176.519 0.018 0.000 1.024 141 W CA -0.733 56.639 57.345 0.045 0.000 1.270 141 W CB 1.541 31.017 29.460 0.027 0.000 1.273 141 W HN 1.235 nan 8.180 nan 0.000 0.424 142 C N 3.149 122.456 119.300 0.012 0.000 2.705 142 C HA 0.169 4.629 4.460 -0.001 0.000 0.382 142 C C 2.036 177.046 174.990 0.034 0.000 1.322 142 C CA -0.125 58.900 59.018 0.012 0.000 2.290 142 C CB 0.918 28.636 27.740 -0.038 0.000 2.650 142 C HN 0.902 nan 8.230 nan 0.000 0.695 143 K N 0.627 121.042 120.400 0.026 0.000 2.152 143 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 143 K C 1.737 178.347 176.600 0.016 0.000 1.048 143 K CA 2.467 58.772 56.287 0.029 0.000 0.933 143 K CB -0.110 32.399 32.500 0.015 0.000 0.721 143 K HN 0.833 nan 8.250 nan 0.000 0.447 144 E N -0.140 120.055 120.200 -0.009 0.000 2.158 144 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 144 E C 1.794 178.367 176.600 -0.045 0.000 0.982 144 E CA 0.929 57.316 56.400 -0.022 0.000 0.823 144 E CB -0.055 29.628 29.700 -0.028 0.000 0.766 144 E HN 0.314 nan 8.360 nan 0.000 0.468 145 C N 0.587 119.834 119.300 -0.089 0.000 2.481 145 C HA 0.040 4.500 4.460 -0.001 0.000 0.275 145 C C 2.314 177.307 174.990 0.004 0.000 1.419 145 C CA 0.121 59.030 59.018 -0.182 0.000 1.773 145 C CB -0.506 26.945 27.740 -0.483 0.000 1.862 145 C HN 0.454 nan 8.230 nan 0.000 0.530 146 Q N 1.061 120.932 119.800 0.118 0.000 2.008 146 Q HA -0.160 4.180 4.340 -0.001 0.000 0.196 146 Q C 2.311 178.359 176.000 0.081 0.000 0.973 146 Q CA 1.669 57.584 55.803 0.186 0.000 0.826 146 Q CB -0.203 28.633 28.738 0.163 0.000 0.894 146 Q HN 0.815 nan 8.270 nan 0.000 0.439 147 E N 0.324 120.550 120.200 0.043 0.000 2.118 147 E HA -0.082 4.268 4.350 -0.001 0.000 0.195 147 E C 0.601 177.209 176.600 0.014 0.000 0.992 147 E CA 0.841 57.254 56.400 0.023 0.000 0.804 147 E CB -0.042 29.666 29.700 0.013 0.000 0.741 147 E HN -0.040 nan 8.360 nan 0.000 0.458 148 S N 0.000 115.702 115.700 0.004 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 148 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 148 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517