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 1p17_1_D DATA FIRST_RESID 2 DATA SEQUENCE PREYEFAEKI LFTEEEIRTR IKEVAKRIAD DYKGKGLRPY VNPLVLISVL DATA SEQUENCE RGSFMFTADL CRALCDFNVP VRMEFICVSS YXXXXXXXXX VRMLLDTRHS DATA SEQUENCE IEGHHVLIVE DIVDTALTLN YLYHMYFTRR PASLKTVVLL DKREGRRVPF DATA SEQUENCE SADYVVANIP NAFVIGYGLD YDDTYRELRD IVVLRPEVYA EREAARQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.241 177.300 -0.098 0.000 1.155 2 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 R N 0.986 121.417 120.500 -0.116 0.000 2.349 3 R HA 0.634 4.973 4.340 -0.001 0.000 0.299 3 R C -0.398 175.678 176.300 -0.373 0.000 1.027 3 R CA -0.362 55.594 56.100 -0.240 0.000 0.958 3 R CB 1.512 31.716 30.300 -0.160 0.000 1.047 3 R HN 0.015 nan 8.270 nan 0.000 0.468 4 E N 1.801 121.643 120.200 -0.597 0.000 2.292 4 E HA 0.317 4.667 4.350 -0.001 0.000 0.272 4 E C -1.814 174.283 176.600 -0.838 0.000 0.881 4 E CA -0.620 55.452 56.400 -0.546 0.000 0.754 4 E CB 1.299 30.828 29.700 -0.285 0.000 1.201 4 E HN 0.354 nan 8.360 nan 0.000 0.425 5 Y N 2.132 122.236 120.300 -0.327 0.000 2.332 5 Y HA 0.205 4.755 4.550 -0.001 0.000 0.326 5 Y C 1.190 176.704 175.900 -0.645 0.000 0.978 5 Y CA -0.745 56.951 58.100 -0.673 0.000 1.205 5 Y CB 1.668 39.466 38.460 -1.103 0.000 1.131 5 Y HN 0.666 nan 8.280 nan 0.000 0.462 6 E N 3.024 123.013 120.200 -0.352 0.000 2.097 6 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 6 E C 1.147 177.673 176.600 -0.123 0.000 1.000 6 E CA 2.200 58.505 56.400 -0.159 0.000 0.804 6 E CB -0.069 29.618 29.700 -0.022 0.000 0.740 6 E HN 0.757 nan 8.360 nan 0.000 0.454 7 F N -0.057 119.922 119.950 0.048 0.000 2.802 7 F HA 0.403 4.930 4.527 -0.000 0.000 0.300 7 F C 0.448 176.206 175.800 -0.070 0.000 1.168 7 F CA -0.045 57.945 58.000 -0.017 0.000 1.433 7 F CB -0.456 38.501 39.000 -0.073 0.000 1.115 7 F HN -0.018 nan 8.300 nan 0.000 0.582 8 A N 1.233 123.959 122.820 -0.158 0.000 2.325 8 A HA 0.448 4.768 4.320 -0.001 0.000 0.333 8 A C 1.219 178.795 177.584 -0.014 0.000 1.155 8 A CA -0.160 51.855 52.037 -0.037 0.000 0.814 8 A CB 0.735 19.677 19.000 -0.097 0.000 1.206 8 A HN 0.499 nan 8.150 nan 0.000 0.482 9 E N 1.387 121.597 120.200 0.017 0.000 2.250 9 E HA 0.050 4.400 4.350 -0.001 0.000 0.192 9 E C 0.475 177.076 176.600 0.002 0.000 0.986 9 E CA 1.044 57.452 56.400 0.013 0.000 0.849 9 E CB -0.014 29.702 29.700 0.027 0.000 0.797 9 E HN 0.679 nan 8.360 nan 0.000 0.482 10 K N -0.596 119.807 120.400 0.005 0.000 2.412 10 K HA 0.482 4.802 4.320 -0.001 0.000 0.267 10 K C -1.180 175.427 176.600 0.011 0.000 0.923 10 K CA -0.888 55.398 56.287 -0.001 0.000 0.747 10 K CB 0.889 33.382 32.500 -0.011 0.000 1.450 10 K HN -0.021 nan 8.250 nan 0.000 0.346 11 I N 1.854 122.423 120.570 -0.002 0.000 2.571 11 I HA 0.173 4.342 4.170 -0.001 0.000 0.286 11 I C 0.478 176.563 176.117 -0.053 0.000 1.134 11 I CA -0.741 60.565 61.300 0.010 0.000 1.052 11 I CB 1.995 40.023 38.000 0.046 0.000 1.237 11 I HN 0.556 nan 8.210 nan 0.000 0.435 12 L N 4.990 126.189 121.223 -0.039 0.000 2.127 12 L HA 0.223 4.563 4.340 -0.001 0.000 0.203 12 L C -0.310 176.239 176.870 -0.534 0.000 1.080 12 L CA 1.396 56.110 54.840 -0.209 0.000 0.768 12 L CB 0.074 42.166 42.059 0.055 0.000 0.924 12 L HN 0.365 nan 8.230 nan 0.000 0.444 13 F N -1.175 118.749 119.950 -0.044 0.000 2.601 13 F HA 0.330 4.857 4.527 -0.000 0.000 0.309 13 F C 0.311 176.074 175.800 -0.062 0.000 1.089 13 F CA -1.175 56.787 58.000 -0.063 0.000 0.940 13 F CB 1.560 40.498 39.000 -0.104 0.000 1.273 13 F HN -0.251 nan 8.300 nan 0.000 0.450 14 T N -2.694 111.931 114.554 0.119 0.000 2.943 14 T HA 0.300 4.650 4.350 -0.001 0.000 0.284 14 T C 0.943 175.651 174.700 0.012 0.000 1.015 14 T CA -0.512 61.625 62.100 0.062 0.000 1.042 14 T CB 1.817 70.711 68.868 0.043 0.000 1.055 14 T HN 0.842 nan 8.240 nan 0.000 0.500 15 E N 0.502 120.704 120.200 0.004 0.000 2.086 15 E HA -0.328 4.022 4.350 -0.001 0.000 0.205 15 E C 1.832 178.410 176.600 -0.037 0.000 1.027 15 E CA 2.066 58.444 56.400 -0.036 0.000 0.830 15 E CB -0.128 29.592 29.700 0.033 0.000 0.751 15 E HN 0.876 nan 8.360 nan 0.000 0.456 16 E N 0.098 120.300 120.200 0.002 0.000 2.077 16 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 16 E C 1.979 178.586 176.600 0.013 0.000 0.989 16 E CA 1.316 57.722 56.400 0.011 0.000 0.800 16 E CB -0.033 29.679 29.700 0.019 0.000 0.746 16 E HN 0.393 nan 8.360 nan 0.000 0.452 17 E N 0.373 120.589 120.200 0.027 0.000 2.077 17 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 17 E C 2.248 178.869 176.600 0.035 0.000 0.989 17 E CA 1.305 57.744 56.400 0.064 0.000 0.800 17 E CB -0.100 29.677 29.700 0.130 0.000 0.746 17 E HN 0.405 nan 8.360 nan 0.000 0.452 18 I N 0.682 121.220 120.570 -0.053 0.000 2.179 18 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 18 I C 2.771 178.832 176.117 -0.093 0.000 1.088 18 I CA 1.006 62.190 61.300 -0.195 0.000 1.357 18 I CB -0.338 37.358 38.000 -0.505 0.000 1.051 18 I HN 0.048 nan 8.210 nan 0.000 0.409 19 R N 0.695 121.166 120.500 -0.048 0.000 2.103 19 R HA -0.193 4.146 4.340 -0.001 0.000 0.242 19 R C 2.243 178.571 176.300 0.047 0.000 1.142 19 R CA 2.319 58.433 56.100 0.023 0.000 0.960 19 R CB -0.363 29.953 30.300 0.027 0.000 0.858 19 R HN 0.325 nan 8.270 nan 0.000 0.439 20 T N 0.392 114.968 114.554 0.038 0.000 2.737 20 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 20 T C 1.837 176.575 174.700 0.062 0.000 1.038 20 T CA 1.523 63.656 62.100 0.054 0.000 1.144 20 T CB -0.175 68.722 68.868 0.049 0.000 0.866 20 T HN 0.383 nan 8.240 nan 0.000 0.434 21 R N 0.385 120.912 120.500 0.044 0.000 2.096 21 R HA 0.067 4.406 4.340 -0.001 0.000 0.235 21 R C 2.451 178.791 176.300 0.067 0.000 1.127 21 R CA 1.092 57.215 56.100 0.040 0.000 0.968 21 R CB -0.476 29.820 30.300 -0.007 0.000 0.861 21 R HN 0.399 nan 8.270 nan 0.000 0.440 22 I N 1.093 121.716 120.570 0.088 0.000 2.202 22 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 22 I C 2.993 179.201 176.117 0.152 0.000 1.091 22 I CA 1.791 63.189 61.300 0.163 0.000 1.368 22 I CB -0.592 37.540 38.000 0.221 0.000 1.058 22 I HN 0.252 nan 8.210 nan 0.000 0.410 23 K N 0.711 121.200 120.400 0.150 0.000 2.152 23 K HA -0.253 4.067 4.320 -0.001 0.000 0.206 23 K C 1.873 178.593 176.600 0.200 0.000 1.048 23 K CA 2.027 58.446 56.287 0.220 0.000 0.933 23 K CB -0.997 31.614 32.500 0.186 0.000 0.721 23 K HN 0.568 nan 8.250 nan 0.000 0.447 24 E N -0.212 120.056 120.200 0.113 0.000 2.015 24 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 24 E C 2.078 178.689 176.600 0.018 0.000 0.991 24 E CA 1.242 57.674 56.400 0.053 0.000 0.802 24 E CB -0.095 29.638 29.700 0.055 0.000 0.759 24 E HN 0.263 nan 8.360 nan 0.000 0.447 25 V N 0.794 120.748 119.914 0.066 0.000 2.490 25 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 25 V C 2.128 178.232 176.094 0.017 0.000 1.061 25 V CA 2.039 64.397 62.300 0.096 0.000 1.064 25 V CB -0.452 31.467 31.823 0.160 0.000 0.670 25 V HN 0.450 nan 8.190 nan 0.000 0.461 26 A N 0.767 123.595 122.820 0.014 0.000 1.849 26 A HA -0.336 3.984 4.320 -0.001 0.000 0.217 26 A C 2.241 179.683 177.584 -0.236 0.000 1.202 26 A CA 2.740 54.764 52.037 -0.022 0.000 0.629 26 A CB -0.974 18.135 19.000 0.181 0.000 0.834 26 A HN 0.697 nan 8.150 nan 0.000 0.447 27 K N -0.301 119.752 120.400 -0.579 0.000 2.059 27 K HA -0.236 4.083 4.320 -0.001 0.000 0.212 27 K C 2.179 178.530 176.600 -0.415 0.000 1.050 27 K CA 2.195 57.854 56.287 -1.048 0.000 0.927 27 K CB -0.295 31.610 32.500 -0.993 0.000 0.714 27 K HN 0.396 nan 8.250 nan 0.000 0.447 28 R N 0.096 120.485 120.500 -0.184 0.000 2.152 28 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 28 R C 2.154 178.503 176.300 0.082 0.000 1.117 28 R CA 1.583 57.678 56.100 -0.009 0.000 0.981 28 R CB -0.159 30.201 30.300 0.101 0.000 0.870 28 R HN 0.351 nan 8.270 nan 0.000 0.451 29 I N -0.189 120.363 120.570 -0.030 0.000 2.333 29 I HA -0.155 4.014 4.170 -0.001 0.000 0.246 29 I C 2.400 178.548 176.117 0.052 0.000 1.106 29 I CA 0.968 62.211 61.300 -0.094 0.000 1.411 29 I CB -0.327 37.450 38.000 -0.372 0.000 1.082 29 I HN 0.223 nan 8.210 nan 0.000 0.420 30 A N 0.206 123.000 122.820 -0.043 0.000 1.972 30 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 30 A C 2.016 179.624 177.584 0.040 0.000 1.169 30 A CA 1.803 53.843 52.037 0.005 0.000 0.635 30 A CB -0.524 18.458 19.000 -0.029 0.000 0.810 30 A HN 0.350 nan 8.150 nan 0.000 0.446 31 D N -0.108 120.288 120.400 -0.005 0.000 2.178 31 D HA -0.107 4.532 4.640 -0.001 0.000 0.202 31 D C 1.024 177.336 176.300 0.020 0.000 0.974 31 D CA 1.107 55.108 54.000 0.001 0.000 0.841 31 D CB -0.191 40.592 40.800 -0.027 0.000 0.953 31 D HN 0.430 nan 8.370 nan 0.000 0.478 32 D N -0.496 119.935 120.400 0.053 0.000 2.224 32 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 32 D C 1.342 177.539 176.300 -0.171 0.000 0.965 32 D CA 0.624 54.604 54.000 -0.034 0.000 0.852 32 D CB 0.014 40.828 40.800 0.023 0.000 0.947 32 D HN 0.360 nan 8.370 nan 0.000 0.494 33 Y N 0.787 121.061 120.300 -0.043 0.000 2.482 33 Y HA 0.079 4.628 4.550 -0.001 0.000 0.270 33 Y C 2.098 177.964 175.900 -0.057 0.000 1.152 33 Y CA -0.108 57.943 58.100 -0.082 0.000 1.292 33 Y CB 0.326 38.724 38.460 -0.103 0.000 1.070 33 Y HN -0.279 nan 8.280 nan 0.000 0.528 34 K N 0.152 120.596 120.400 0.074 0.000 2.077 34 K HA -0.168 4.152 4.320 -0.001 0.000 0.213 34 K C 1.828 178.447 176.600 0.032 0.000 1.051 34 K CA 1.556 57.871 56.287 0.048 0.000 0.929 34 K CB -0.855 31.661 32.500 0.027 0.000 0.715 34 K HN 0.414 nan 8.250 nan 0.000 0.451 35 G N 0.282 109.084 108.800 0.004 0.000 3.448 35 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.261 35 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.261 35 G C 1.117 176.020 174.900 0.005 0.000 1.173 35 G CA -0.208 44.894 45.100 0.003 0.000 0.835 35 G HN 0.083 nan 8.290 nan 0.000 0.534 36 K N 0.237 120.645 120.400 0.013 0.000 2.361 36 K HA 0.165 4.485 4.320 -0.001 0.000 0.194 36 K C 1.399 178.071 176.600 0.120 0.000 1.032 36 K CA 0.502 56.807 56.287 0.032 0.000 1.048 36 K CB 0.761 33.199 32.500 -0.102 0.000 0.842 36 K HN 0.344 nan 8.250 nan 0.000 0.526 37 G N 2.492 111.350 108.800 0.098 0.000 2.291 37 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.271 37 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.271 37 G C -0.032 174.941 174.900 0.122 0.000 1.099 37 G CA -0.153 45.008 45.100 0.101 0.000 0.919 37 G HN 0.146 nan 8.290 nan 0.000 0.496 38 L N -0.856 120.437 121.223 0.116 0.000 2.483 38 L HA 0.536 4.875 4.340 -0.001 0.000 0.275 38 L C 1.195 178.104 176.870 0.065 0.000 1.220 38 L CA 0.264 55.165 54.840 0.103 0.000 0.833 38 L CB 0.570 42.663 42.059 0.057 0.000 1.102 38 L HN 0.392 nan 8.230 nan 0.000 0.490 39 R N 2.047 122.576 120.500 0.049 0.000 2.561 39 R HA 0.302 4.641 4.340 -0.001 0.000 0.266 39 R C -2.686 173.611 176.300 -0.005 0.000 1.091 39 R CA -1.469 54.652 56.100 0.035 0.000 0.927 39 R CB 2.518 32.859 30.300 0.070 0.000 1.240 39 R HN 0.339 nan 8.270 nan 0.000 0.449 40 P HA -0.005 nan 4.420 nan 0.000 0.271 40 P C -0.513 176.714 177.300 -0.121 0.000 1.216 40 P CA 0.553 63.508 63.100 -0.242 0.000 0.776 40 P CB 0.572 32.034 31.700 -0.397 0.000 0.881 41 Y N -0.605 119.671 120.300 -0.041 0.000 2.749 41 Y HA -0.373 4.176 4.550 -0.001 0.000 0.482 41 Y C 1.838 177.725 175.900 -0.021 0.000 1.210 41 Y CA 1.663 59.740 58.100 -0.039 0.000 2.729 41 Y CB -2.149 36.298 38.460 -0.023 0.000 0.974 41 Y HN 0.249 nan 8.280 nan 0.000 0.548 42 V N -2.789 117.231 119.914 0.177 0.000 2.788 42 V HA 0.225 4.344 4.120 -0.001 0.000 0.241 42 V C 0.681 176.865 176.094 0.150 0.000 1.083 42 V CA 1.747 64.132 62.300 0.140 0.000 1.103 42 V CB 0.336 32.226 31.823 0.113 0.000 0.800 42 V HN 0.468 nan 8.190 nan 0.000 0.476 43 N N 1.926 120.692 118.700 0.110 0.000 2.679 43 N HA 0.401 5.141 4.740 -0.001 0.000 0.302 43 N C -2.886 172.671 175.510 0.079 0.000 1.941 43 N CA -1.382 51.749 53.050 0.134 0.000 0.875 43 N CB 1.453 40.020 38.487 0.133 0.000 1.278 43 N HN 0.435 nan 8.380 nan 0.000 0.490 44 P HA 0.116 nan 4.420 nan 0.000 0.278 44 P C -0.758 176.496 177.300 -0.076 0.000 1.258 44 P CA -0.655 62.396 63.100 -0.082 0.000 0.811 44 P CB 1.510 33.113 31.700 -0.162 0.000 1.063 45 L N 2.886 124.038 121.223 -0.119 0.000 2.363 45 L HA 0.156 4.496 4.340 -0.001 0.000 0.286 45 L C -0.569 176.192 176.870 -0.181 0.000 1.106 45 L CA -0.346 54.393 54.840 -0.168 0.000 0.859 45 L CB -0.589 41.254 42.059 -0.360 0.000 1.223 45 L HN 0.005 nan 8.230 nan 0.000 0.446 46 V N 6.711 126.535 119.914 -0.149 0.000 2.529 46 V HA 0.082 4.202 4.120 -0.001 0.000 0.292 46 V C 0.567 176.555 176.094 -0.177 0.000 1.028 46 V CA -0.107 62.089 62.300 -0.173 0.000 1.074 46 V CB 0.542 32.270 31.823 -0.158 0.000 0.958 46 V HN 0.560 nan 8.190 nan 0.000 0.481 47 L N 6.493 127.588 121.223 -0.214 0.000 2.277 47 L HA 0.492 4.832 4.340 -0.001 0.000 0.284 47 L C -0.063 176.628 176.870 -0.299 0.000 1.028 47 L CA -0.304 54.389 54.840 -0.245 0.000 0.835 47 L CB 1.174 43.069 42.059 -0.273 0.000 1.215 47 L HN 0.530 nan 8.230 nan 0.000 0.425 48 I N 2.492 122.902 120.570 -0.267 0.000 2.278 48 I HA -0.007 4.162 4.170 -0.001 0.000 0.300 48 I C 0.925 176.876 176.117 -0.277 0.000 1.174 48 I CA 0.283 61.401 61.300 -0.303 0.000 1.347 48 I CB 0.656 38.431 38.000 -0.375 0.000 1.473 48 I HN 0.539 nan 8.210 nan 0.000 0.595 49 S N 5.554 121.003 115.700 -0.418 0.000 2.429 49 S HA 0.143 4.613 4.470 -0.001 0.000 0.292 49 S C 0.163 174.676 174.600 -0.146 0.000 1.183 49 S CA -0.626 57.355 58.200 -0.365 0.000 1.088 49 S CB 0.070 62.807 63.200 -0.772 0.000 1.018 49 S HN 0.333 nan 8.310 nan 0.000 0.511 50 V N 8.437 128.333 119.914 -0.029 0.000 2.364 50 V HA 0.123 4.243 4.120 -0.001 0.000 0.252 50 V C 0.675 176.827 176.094 0.097 0.000 1.075 50 V CA -0.169 62.160 62.300 0.048 0.000 1.033 50 V CB -0.554 31.310 31.823 0.067 0.000 1.116 50 V HN 0.750 nan 8.190 nan 0.000 0.488 51 L N 6.101 127.400 121.223 0.127 0.000 2.483 51 L HA 0.215 4.554 4.340 -0.001 0.000 0.276 51 L C 1.597 178.519 176.870 0.087 0.000 1.213 51 L CA 0.227 55.148 54.840 0.134 0.000 0.843 51 L CB 0.371 42.506 42.059 0.127 0.000 1.107 51 L HN 0.679 nan 8.230 nan 0.000 0.487 52 R N 1.634 122.179 120.500 0.075 0.000 2.446 52 R HA 0.146 4.486 4.340 -0.001 0.000 0.254 52 R C 1.611 178.028 176.300 0.195 0.000 0.918 52 R CA 0.516 56.675 56.100 0.099 0.000 1.069 52 R CB -0.080 30.216 30.300 -0.007 0.000 1.194 52 R HN 0.819 nan 8.270 nan 0.000 0.534 53 G N 2.112 110.998 108.800 0.144 0.000 2.469 53 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.220 53 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.220 53 G C 1.453 176.445 174.900 0.153 0.000 1.136 53 G CA 1.268 46.453 45.100 0.142 0.000 0.759 53 G HN 0.449 nan 8.290 nan 0.000 0.562 54 S N 0.578 116.379 115.700 0.168 0.000 2.634 54 S HA 0.157 4.626 4.470 -0.001 0.000 0.221 54 S C 1.811 176.491 174.600 0.134 0.000 0.952 54 S CA 0.406 58.699 58.200 0.155 0.000 0.930 54 S CB -0.594 62.716 63.200 0.183 0.000 0.780 54 S HN 0.571 nan 8.310 nan 0.000 0.498 55 F N 1.059 121.022 119.950 0.023 0.000 2.126 55 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 55 F C 2.102 177.877 175.800 -0.041 0.000 1.096 55 F CA 1.254 59.273 58.000 0.032 0.000 1.255 55 F CB -0.435 38.581 39.000 0.027 0.000 0.997 55 F HN 0.288 nan 8.300 nan 0.000 0.479 56 M N -0.393 118.618 119.600 -0.982 0.000 2.123 56 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 56 M C 2.149 178.099 176.300 -0.583 0.000 1.069 56 M CA 1.566 56.295 55.300 -0.952 0.000 1.133 56 M CB -0.475 31.357 32.600 -1.280 0.000 1.356 56 M HN 0.307 nan 8.290 nan 0.000 0.415 57 F N 0.650 120.180 119.950 -0.700 0.000 2.202 57 F HA -0.178 4.349 4.527 -0.001 0.000 0.301 57 F C 1.870 177.592 175.800 -0.130 0.000 1.082 57 F CA 1.929 59.735 58.000 -0.324 0.000 1.313 57 F CB -0.931 37.978 39.000 -0.152 0.000 1.024 57 F HN 0.124 nan 8.300 nan 0.000 0.495 58 T N 0.706 115.068 114.554 -0.321 0.000 2.770 58 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 58 T C 2.314 176.886 174.700 -0.214 0.000 1.039 58 T CA 1.276 63.170 62.100 -0.344 0.000 1.142 58 T CB -0.890 67.890 68.868 -0.147 0.000 0.868 58 T HN 0.334 nan 8.240 nan 0.000 0.435 59 A N 2.735 125.489 122.820 -0.110 0.000 1.859 59 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 59 A C 2.112 179.655 177.584 -0.068 0.000 1.209 59 A CA 2.153 54.161 52.037 -0.049 0.000 0.639 59 A CB -0.947 18.030 19.000 -0.037 0.000 0.835 59 A HN 0.414 nan 8.150 nan 0.000 0.450 60 D N -0.534 119.832 120.400 -0.056 0.000 2.117 60 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 60 D C 1.867 178.136 176.300 -0.051 0.000 0.987 60 D CA 1.365 55.367 54.000 0.002 0.000 0.829 60 D CB -0.573 40.307 40.800 0.134 0.000 0.961 60 D HN 0.342 nan 8.370 nan 0.000 0.460 61 L N 1.446 122.554 121.223 -0.192 0.000 2.079 61 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 61 L C 2.572 179.332 176.870 -0.185 0.000 1.081 61 L CA 1.693 56.369 54.840 -0.274 0.000 0.752 61 L CB -0.612 41.004 42.059 -0.739 0.000 0.896 61 L HN 0.286 nan 8.230 nan 0.000 0.433 62 C N -1.379 117.813 119.300 -0.181 0.000 2.476 62 C HA -0.014 4.446 4.460 -0.001 0.000 0.278 62 C C 2.626 177.566 174.990 -0.083 0.000 1.274 62 C CA 0.543 59.481 59.018 -0.134 0.000 1.713 62 C CB -1.317 26.349 27.740 -0.124 0.000 2.039 62 C HN 0.519 nan 8.230 nan 0.000 0.484 63 R N 1.549 122.010 120.500 -0.065 0.000 2.096 63 R HA -0.119 4.220 4.340 -0.001 0.000 0.240 63 R C 2.632 178.904 176.300 -0.047 0.000 1.139 63 R CA 1.977 58.048 56.100 -0.049 0.000 0.952 63 R CB -0.634 29.646 30.300 -0.032 0.000 0.854 63 R HN 0.691 nan 8.270 nan 0.000 0.436 64 A N 0.888 123.696 122.820 -0.020 0.000 1.902 64 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 64 A C 2.138 179.767 177.584 0.075 0.000 1.181 64 A CA 1.223 53.275 52.037 0.025 0.000 0.623 64 A CB -0.525 18.531 19.000 0.093 0.000 0.818 64 A HN 0.228 nan 8.150 nan 0.000 0.443 65 L N -0.968 120.284 121.223 0.047 0.000 2.265 65 L HA -0.243 4.097 4.340 -0.001 0.000 0.215 65 L C 3.030 179.919 176.870 0.032 0.000 1.117 65 L CA 1.007 55.887 54.840 0.068 0.000 0.782 65 L CB -0.784 41.248 42.059 -0.045 0.000 0.914 65 L HN 0.719 nan 8.230 nan 0.000 0.441 66 C N -0.197 119.081 119.300 -0.036 0.000 2.476 66 C HA -0.165 4.294 4.460 -0.001 0.000 0.278 66 C C 2.305 177.232 174.990 -0.105 0.000 1.274 66 C CA 1.063 60.043 59.018 -0.063 0.000 1.713 66 C CB -0.674 27.022 27.740 -0.073 0.000 2.039 66 C HN 0.420 nan 8.230 nan 0.000 0.484 67 D N 0.307 120.589 120.400 -0.198 0.000 2.239 67 D HA -0.107 4.533 4.640 -0.001 0.000 0.202 67 D C 0.981 176.954 176.300 -0.544 0.000 0.993 67 D CA 1.399 55.157 54.000 -0.404 0.000 0.874 67 D CB -0.438 40.002 40.800 -0.599 0.000 0.922 67 D HN 0.711 nan 8.370 nan 0.000 0.464 68 F N 0.365 120.299 119.950 -0.027 0.000 2.750 68 F HA 0.184 4.710 4.527 -0.001 0.000 0.297 68 F C 0.239 176.023 175.800 -0.026 0.000 1.138 68 F CA -0.671 57.316 58.000 -0.021 0.000 1.346 68 F CB -0.159 38.830 39.000 -0.018 0.000 0.965 68 F HN -0.259 nan 8.300 nan 0.000 0.514 69 N N 1.249 119.982 118.700 0.055 0.000 2.669 69 N HA -0.168 4.571 4.740 -0.001 0.000 0.266 69 N C -1.107 174.420 175.510 0.028 0.000 1.024 69 N CA 0.399 53.464 53.050 0.024 0.000 0.766 69 N CB -1.132 37.370 38.487 0.025 0.000 0.898 69 N HN 0.073 nan 8.380 nan 0.000 0.548 70 V N 1.579 121.497 119.914 0.006 0.000 2.376 70 V HA 0.362 4.482 4.120 -0.001 0.000 0.287 70 V C -1.678 174.372 176.094 -0.073 0.000 1.015 70 V CA -1.376 60.906 62.300 -0.030 0.000 0.834 70 V CB 2.066 33.858 31.823 -0.051 0.000 1.001 70 V HN 0.142 nan 8.190 nan 0.000 0.428 71 P HA 0.310 nan 4.420 nan 0.000 0.276 71 P C -0.638 176.581 177.300 -0.135 0.000 1.243 71 P CA 0.154 63.188 63.100 -0.110 0.000 0.768 71 P CB 1.627 33.265 31.700 -0.103 0.000 0.856 72 V N 1.190 121.014 119.914 -0.149 0.000 3.102 72 V HA 0.707 4.826 4.120 -0.001 0.000 0.312 72 V C -0.440 175.556 176.094 -0.164 0.000 1.135 72 V CA -1.324 60.877 62.300 -0.166 0.000 1.022 72 V CB 2.492 34.213 31.823 -0.170 0.000 1.056 72 V HN 0.454 nan 8.190 nan 0.000 0.436 73 R N 2.157 122.554 120.500 -0.172 0.000 2.476 73 R HA 0.630 4.970 4.340 -0.001 0.000 0.305 73 R C -1.016 175.200 176.300 -0.141 0.000 0.965 73 R CA -0.834 55.173 56.100 -0.155 0.000 0.867 73 R CB 1.724 31.908 30.300 -0.193 0.000 1.176 73 R HN 0.790 nan 8.270 nan 0.000 0.447 74 M N 3.366 122.918 119.600 -0.080 0.000 2.108 74 M HA 0.259 4.739 4.480 -0.001 0.000 0.347 74 M C -0.369 175.904 176.300 -0.045 0.000 1.326 74 M CA 0.170 55.417 55.300 -0.088 0.000 1.126 74 M CB 0.872 33.535 32.600 0.106 0.000 1.606 74 M HN 0.381 nan 8.290 nan 0.000 0.462 75 E N 2.856 122.898 120.200 -0.264 0.000 2.195 75 E HA 0.590 4.939 4.350 -0.001 0.000 0.271 75 E C -1.418 174.930 176.600 -0.421 0.000 0.923 75 E CA -0.355 55.958 56.400 -0.145 0.000 0.790 75 E CB 2.155 31.775 29.700 -0.134 0.000 1.155 75 E HN 0.370 nan 8.360 nan 0.000 0.402 76 F N 2.565 122.506 119.950 -0.015 0.000 2.553 76 F HA 0.398 4.925 4.527 -0.001 0.000 0.335 76 F C 0.391 176.195 175.800 0.008 0.000 1.148 76 F CA -0.835 57.161 58.000 -0.008 0.000 0.963 76 F CB 0.870 39.866 39.000 -0.007 0.000 1.217 76 F HN 0.278 nan 8.300 nan 0.000 0.441 77 I N -0.123 120.523 120.570 0.126 0.000 2.863 77 I HA 0.841 5.011 4.170 -0.001 0.000 0.311 77 I C -1.018 175.173 176.117 0.124 0.000 1.026 77 I CA -0.742 60.634 61.300 0.128 0.000 1.077 77 I CB 2.137 40.218 38.000 0.135 0.000 1.262 77 I HN 0.596 nan 8.210 nan 0.000 0.461 78 C N 3.955 123.319 119.300 0.106 0.000 2.535 78 C HA 0.848 5.308 4.460 -0.001 0.000 0.319 78 C C -0.444 174.588 174.990 0.069 0.000 1.171 78 C CA -0.086 58.978 59.018 0.077 0.000 1.394 78 C CB 0.926 28.695 27.740 0.047 0.000 1.990 78 C HN 0.702 nan 8.230 nan 0.000 0.466 79 V N 4.141 124.089 119.914 0.058 0.000 3.001 79 V HA 0.930 5.049 4.120 -0.001 0.000 0.314 79 V C -0.097 175.991 176.094 -0.010 0.000 1.099 79 V CA -0.278 62.048 62.300 0.044 0.000 0.989 79 V CB 2.164 34.045 31.823 0.095 0.000 1.040 79 V HN 0.979 nan 8.190 nan 0.000 0.434 80 S N 0.827 116.486 115.700 -0.070 0.000 2.638 80 S HA 0.700 5.170 4.470 -0.001 0.000 0.274 80 S C -0.917 173.577 174.600 -0.177 0.000 1.157 80 S CA -0.287 57.843 58.200 -0.116 0.000 0.826 80 S CB 2.116 65.225 63.200 -0.153 0.000 1.139 80 S HN 0.912 nan 8.310 nan 0.000 0.474 81 S N 0.261 115.870 115.700 -0.153 0.000 2.651 81 S HA 0.746 5.216 4.470 -0.001 0.000 0.291 81 S C -1.295 173.193 174.600 -0.187 0.000 1.141 81 S CA -0.420 57.705 58.200 -0.125 0.000 1.027 81 S CB 0.380 63.564 63.200 -0.027 0.000 1.043 81 S HN 0.562 nan 8.310 nan 0.000 0.530 93 R N 4.109 124.487 120.500 -0.202 0.000 2.242 93 R HA 0.631 4.970 4.340 -0.001 0.000 0.334 93 R C -0.061 176.194 176.300 -0.075 0.000 1.071 93 R CA -0.389 55.567 56.100 -0.240 0.000 0.922 93 R CB 0.597 30.444 30.300 -0.755 0.000 1.023 93 R HN 0.895 nan 8.270 nan 0.000 0.458 94 M N 6.074 125.697 119.600 0.037 0.000 2.143 94 M HA 0.131 4.610 4.480 -0.001 0.000 0.348 94 M C -0.359 175.961 176.300 0.033 0.000 1.375 94 M CA 0.221 55.562 55.300 0.069 0.000 1.124 94 M CB 0.734 33.406 32.600 0.119 0.000 1.669 94 M HN 0.741 nan 8.290 nan 0.000 0.469 95 L N 5.179 126.415 121.223 0.022 0.000 2.556 95 L HA 0.341 4.680 4.340 -0.001 0.000 0.226 95 L C -0.518 176.367 176.870 0.025 0.000 1.089 95 L CA -0.089 54.755 54.840 0.007 0.000 0.864 95 L CB 0.423 42.473 42.059 -0.016 0.000 1.067 95 L HN 0.641 nan 8.230 nan 0.000 0.477 96 L N -0.761 120.492 121.223 0.050 0.000 2.588 96 L HA 0.487 4.827 4.340 -0.001 0.000 0.263 96 L C -1.417 175.510 176.870 0.095 0.000 0.935 96 L CA -0.286 54.590 54.840 0.060 0.000 0.891 96 L CB 1.738 43.831 42.059 0.056 0.000 1.318 96 L HN -0.228 nan 8.230 nan 0.000 0.409 97 D N 1.128 121.584 120.400 0.093 0.000 2.487 97 D HA 0.499 5.138 4.640 -0.001 0.000 0.262 97 D C -0.451 175.925 176.300 0.126 0.000 1.130 97 D CA 0.209 54.291 54.000 0.136 0.000 1.038 97 D CB 1.937 42.803 40.800 0.111 0.000 1.142 97 D HN 0.710 nan 8.370 nan 0.000 0.575 98 T N -0.492 114.157 114.554 0.158 0.000 2.855 98 T HA 0.103 4.452 4.350 -0.001 0.000 0.314 98 T C 1.131 175.872 174.700 0.068 0.000 1.077 98 T CA -0.337 61.829 62.100 0.110 0.000 1.095 98 T CB 1.088 70.024 68.868 0.113 0.000 0.987 98 T HN 0.188 nan 8.240 nan 0.000 0.546 99 R N 0.616 121.151 120.500 0.058 0.000 2.090 99 R HA 0.136 4.476 4.340 -0.001 0.000 0.228 99 R C 0.242 176.370 176.300 -0.287 0.000 1.110 99 R CA 1.223 57.281 56.100 -0.070 0.000 0.973 99 R CB -0.846 29.462 30.300 0.013 0.000 0.869 99 R HN 0.895 nan 8.270 nan 0.000 0.440 100 H N -2.622 116.477 119.070 0.048 0.000 2.869 100 H HA 0.367 4.923 4.556 -0.001 0.000 0.342 100 H C -0.634 174.736 175.328 0.070 0.000 1.250 100 H CA -0.567 55.512 56.048 0.052 0.000 1.217 100 H CB 1.108 30.896 29.762 0.042 0.000 1.917 100 H HN -0.092 nan 8.280 nan 0.000 0.586 101 S N 0.097 115.935 115.700 0.229 0.000 2.579 101 S HA 0.095 4.565 4.470 -0.001 0.000 0.275 101 S C 1.135 175.866 174.600 0.219 0.000 1.345 101 S CA -0.192 58.112 58.200 0.173 0.000 1.031 101 S CB -0.018 63.259 63.200 0.129 0.000 0.892 101 S HN 0.613 nan 8.310 nan 0.000 0.529 102 I N 0.346 121.024 120.570 0.180 0.000 4.139 102 I HA 0.448 4.618 4.170 -0.001 0.000 0.335 102 I C 0.628 176.823 176.117 0.130 0.000 1.327 102 I CA -0.405 61.012 61.300 0.195 0.000 1.112 102 I CB -0.127 37.954 38.000 0.134 0.000 1.058 102 I HN 0.569 nan 8.210 nan 0.000 0.396 103 E N 2.509 122.734 120.200 0.040 0.000 2.452 103 E HA 0.165 4.514 4.350 -0.001 0.000 0.261 103 E C 1.296 177.754 176.600 -0.236 0.000 0.987 103 E CA 1.048 57.402 56.400 -0.076 0.000 0.926 103 E CB 0.321 29.978 29.700 -0.073 0.000 0.934 103 E HN 0.554 nan 8.360 nan 0.000 0.452 104 G N 3.517 112.177 108.800 -0.234 0.000 2.166 104 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 104 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 104 G C -0.077 174.558 174.900 -0.441 0.000 0.986 104 G CA 0.577 45.481 45.100 -0.328 0.000 0.683 104 G HN 0.688 nan 8.290 nan 0.000 0.527 105 H N -0.749 118.233 119.070 -0.146 0.000 2.737 105 H HA 0.519 5.075 4.556 -0.001 0.000 0.358 105 H C -0.271 174.947 175.328 -0.184 0.000 1.187 105 H CA -0.706 55.237 56.048 -0.175 0.000 1.221 105 H CB 1.141 30.857 29.762 -0.077 0.000 1.799 105 H HN 0.272 nan 8.280 nan 0.000 0.568 106 H N 0.866 120.047 119.070 0.185 0.000 2.552 106 H HA 0.288 4.844 4.556 -0.000 0.000 0.311 106 H C -0.253 175.119 175.328 0.074 0.000 1.071 106 H CA -0.294 55.847 56.048 0.156 0.000 1.307 106 H CB 0.931 30.826 29.762 0.222 0.000 1.416 106 H HN 0.114 nan 8.280 nan 0.000 0.464 107 V N 4.637 124.665 119.914 0.191 0.000 2.667 107 V HA 0.229 4.349 4.120 -0.001 0.000 0.308 107 V C -0.289 175.851 176.094 0.076 0.000 1.048 107 V CA -0.912 61.427 62.300 0.065 0.000 0.928 107 V CB 2.427 34.261 31.823 0.018 0.000 1.004 107 V HN 0.412 nan 8.190 nan 0.000 0.444 108 L N 5.148 126.362 121.223 -0.015 0.000 2.372 108 L HA 0.617 4.957 4.340 -0.001 0.000 0.273 108 L C -0.607 176.248 176.870 -0.025 0.000 0.989 108 L CA 0.036 54.880 54.840 0.008 0.000 0.841 108 L CB 1.132 43.137 42.059 -0.091 0.000 1.225 108 L HN 0.545 nan 8.230 nan 0.000 0.414 109 I N 5.410 126.010 120.570 0.050 0.000 2.441 109 I HA 0.258 4.427 4.170 -0.001 0.000 0.287 109 I C -0.287 175.866 176.117 0.060 0.000 1.049 109 I CA -0.541 60.771 61.300 0.021 0.000 1.381 109 I CB 1.267 39.326 38.000 0.098 0.000 1.409 109 I HN 0.289 nan 8.210 nan 0.000 0.523 110 V N 6.147 126.065 119.914 0.007 0.000 2.275 110 V HA 0.290 4.409 4.120 -0.001 0.000 0.272 110 V C 0.105 176.275 176.094 0.127 0.000 1.028 110 V CA -0.593 61.746 62.300 0.064 0.000 0.810 110 V CB 0.572 32.346 31.823 -0.083 0.000 1.043 110 V HN 0.601 nan 8.190 nan 0.000 0.453 111 E N 2.893 123.203 120.200 0.183 0.000 2.214 111 E HA 0.223 4.573 4.350 -0.001 0.000 0.274 111 E C 0.430 177.123 176.600 0.155 0.000 0.977 111 E CA -0.369 56.119 56.400 0.147 0.000 0.827 111 E CB 2.112 31.880 29.700 0.114 0.000 1.130 111 E HN 0.752 nan 8.360 nan 0.000 0.394 112 D N 2.725 123.190 120.400 0.109 0.000 2.097 112 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 112 D C 0.990 177.270 176.300 -0.034 0.000 0.984 112 D CA 0.852 54.880 54.000 0.046 0.000 0.826 112 D CB 0.590 41.417 40.800 0.046 0.000 0.973 112 D HN 0.370 nan 8.370 nan 0.000 0.460 113 I N -0.058 120.510 120.570 -0.004 0.000 2.651 113 I HA 0.228 4.398 4.170 -0.001 0.000 0.287 113 I C -1.781 174.345 176.117 0.015 0.000 1.244 113 I CA -0.937 60.353 61.300 -0.017 0.000 1.061 113 I CB 2.187 40.167 38.000 -0.034 0.000 1.286 113 I HN -0.130 nan 8.210 nan 0.000 0.434 114 V N 7.686 127.619 119.914 0.032 0.000 2.385 114 V HA 0.310 4.430 4.120 -0.001 0.000 0.269 114 V C -0.139 175.985 176.094 0.049 0.000 1.043 114 V CA 0.517 62.845 62.300 0.046 0.000 0.906 114 V CB 1.324 33.205 31.823 0.096 0.000 0.995 114 V HN 0.936 nan 8.190 nan 0.000 0.467 115 D N 3.638 124.064 120.400 0.043 0.000 2.999 115 D HA -0.013 4.627 4.640 -0.001 0.000 0.273 115 D C 1.805 178.137 176.300 0.053 0.000 1.485 115 D CA 1.569 55.601 54.000 0.052 0.000 1.101 115 D CB 0.668 41.504 40.800 0.060 0.000 1.109 115 D HN 0.647 nan 8.370 nan 0.000 0.368 116 T N -1.728 112.852 114.554 0.044 0.000 3.043 116 T HA 0.383 4.732 4.350 -0.001 0.000 0.263 116 T C 1.364 176.081 174.700 0.028 0.000 1.094 116 T CA 1.670 63.794 62.100 0.039 0.000 1.127 116 T CB 0.169 69.057 68.868 0.034 0.000 0.905 116 T HN 0.497 nan 8.240 nan 0.000 0.490 117 A N 0.219 123.038 122.820 -0.002 0.000 3.201 117 A HA -0.143 4.177 4.320 -0.001 0.000 0.260 117 A C 1.423 178.931 177.584 -0.127 0.000 1.222 117 A CA 1.085 53.071 52.037 -0.084 0.000 1.124 117 A CB -2.637 16.371 19.000 0.014 0.000 1.155 117 A HN 0.551 nan 8.150 nan 0.000 0.924 118 L N -1.038 120.155 121.223 -0.050 0.000 2.083 118 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 118 L C 2.702 179.560 176.870 -0.022 0.000 1.083 118 L CA 2.151 56.972 54.840 -0.032 0.000 0.752 118 L CB -0.682 41.370 42.059 -0.011 0.000 0.899 118 L HN 0.606 nan 8.230 nan 0.000 0.433 119 T N 0.056 114.597 114.554 -0.022 0.000 2.668 119 T HA -0.153 4.196 4.350 -0.001 0.000 0.258 119 T C 1.976 176.682 174.700 0.011 0.000 1.051 119 T CA 1.015 63.137 62.100 0.036 0.000 1.155 119 T CB -0.328 68.561 68.868 0.035 0.000 0.864 119 T HN 0.148 nan 8.240 nan 0.000 0.413 120 L N 1.612 122.738 121.223 -0.163 0.000 2.043 120 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 120 L C 2.763 179.352 176.870 -0.468 0.000 1.075 120 L CA 1.280 55.910 54.840 -0.349 0.000 0.752 120 L CB -0.492 41.157 42.059 -0.684 0.000 0.891 120 L HN 0.306 nan 8.230 nan 0.000 0.432 121 N N -0.337 118.015 118.700 -0.580 0.000 2.069 121 N HA -0.308 4.432 4.740 -0.001 0.000 0.191 121 N C 1.901 177.400 175.510 -0.018 0.000 1.031 121 N CA 1.975 54.864 53.050 -0.269 0.000 0.852 121 N CB -0.358 38.036 38.487 -0.155 0.000 1.018 121 N HN 0.427 nan 8.380 nan 0.000 0.423 122 Y N 1.245 121.484 120.300 -0.101 0.000 2.145 122 Y HA -0.039 4.511 4.550 -0.001 0.000 0.286 122 Y C 2.351 178.304 175.900 0.089 0.000 1.145 122 Y CA 1.468 59.550 58.100 -0.031 0.000 1.148 122 Y CB -0.543 37.905 38.460 -0.021 0.000 0.981 122 Y HN 0.048 nan 8.280 nan 0.000 0.507 123 L N -1.030 120.208 121.223 0.026 0.000 2.046 123 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 123 L C 2.348 179.344 176.870 0.210 0.000 1.077 123 L CA 1.791 56.667 54.840 0.061 0.000 0.747 123 L CB -0.967 41.232 42.059 0.234 0.000 0.896 123 L HN 0.327 nan 8.230 nan 0.000 0.432 124 Y N 0.561 120.967 120.300 0.177 0.000 2.070 124 Y HA -0.327 4.222 4.550 -0.000 0.000 0.280 124 Y C 2.783 178.881 175.900 0.330 0.000 1.148 124 Y CA 1.941 60.228 58.100 0.311 0.000 1.125 124 Y CB -0.443 38.277 38.460 0.434 0.000 0.975 124 Y HN 0.173 nan 8.280 nan 0.000 0.492 125 H N -0.835 118.350 119.070 0.192 0.000 2.421 125 H HA -0.203 4.352 4.556 -0.001 0.000 0.298 125 H C 2.330 177.652 175.328 -0.009 0.000 1.087 125 H CA 1.203 57.308 56.048 0.094 0.000 1.330 125 H CB -0.139 29.691 29.762 0.113 0.000 1.388 125 H HN 0.459 nan 8.280 nan 0.000 0.526 126 M N 0.668 120.233 119.600 -0.058 0.000 2.084 126 M HA -0.258 4.221 4.480 -0.001 0.000 0.259 126 M C 1.671 177.812 176.300 -0.266 0.000 1.072 126 M CA 1.884 57.004 55.300 -0.300 0.000 1.107 126 M CB -0.208 31.999 32.600 -0.655 0.000 1.299 126 M HN 0.162 nan 8.290 nan 0.000 0.413 127 Y N -0.930 119.333 120.300 -0.062 0.000 2.373 127 Y HA -0.182 4.368 4.550 -0.001 0.000 0.293 127 Y C 2.049 177.911 175.900 -0.063 0.000 1.129 127 Y CA 1.426 59.495 58.100 -0.051 0.000 1.226 127 Y CB -0.546 37.891 38.460 -0.038 0.000 1.000 127 Y HN 0.371 nan 8.280 nan 0.000 0.549 128 F N 1.083 120.955 119.950 -0.129 0.000 2.269 128 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 128 F C 2.300 178.032 175.800 -0.113 0.000 1.082 128 F CA 1.664 59.535 58.000 -0.215 0.000 1.360 128 F CB -0.387 38.343 39.000 -0.450 0.000 1.041 128 F HN 0.033 nan 8.300 nan 0.000 0.512 129 T N -2.644 111.890 114.554 -0.033 0.000 3.129 129 T HA 0.096 4.446 4.350 -0.001 0.000 0.251 129 T C 1.476 176.097 174.700 -0.132 0.000 1.117 129 T CA 0.033 62.080 62.100 -0.090 0.000 1.034 129 T CB -0.463 68.423 68.868 0.030 0.000 0.968 129 T HN 0.260 nan 8.240 nan 0.000 0.526 130 R N 0.884 121.308 120.500 -0.127 0.000 2.586 130 R HA 0.386 4.725 4.340 -0.001 0.000 0.306 130 R C -0.083 176.150 176.300 -0.111 0.000 1.079 130 R CA -0.437 55.613 56.100 -0.083 0.000 1.083 130 R CB -0.111 30.181 30.300 -0.013 0.000 1.306 130 R HN 0.272 nan 8.270 nan 0.000 0.567 131 R N 0.470 120.845 120.500 -0.209 0.000 3.092 131 R HA -0.149 4.190 4.340 -0.001 0.000 0.245 131 R C -2.436 173.761 176.300 -0.171 0.000 0.881 131 R CA 0.183 56.145 56.100 -0.229 0.000 0.614 131 R CB -1.204 28.997 30.300 -0.165 0.000 1.128 131 R HN 0.283 nan 8.270 nan 0.000 0.483 132 P HA 0.112 nan 4.420 nan 0.000 0.282 132 P C 0.351 177.601 177.300 -0.083 0.000 1.259 132 P CA -0.009 63.044 63.100 -0.080 0.000 0.826 132 P CB 1.330 33.023 31.700 -0.012 0.000 1.064 133 A N 2.147 124.909 122.820 -0.096 0.000 1.978 133 A HA -0.024 4.295 4.320 -0.001 0.000 0.220 133 A C 0.924 178.564 177.584 0.093 0.000 1.170 133 A CA 1.976 53.944 52.037 -0.116 0.000 0.636 133 A CB -0.938 17.771 19.000 -0.484 0.000 0.810 133 A HN 0.828 nan 8.150 nan 0.000 0.448 134 S N -2.996 112.818 115.700 0.189 0.000 2.678 134 S HA 0.471 4.941 4.470 -0.001 0.000 0.290 134 S C -1.467 173.295 174.600 0.269 0.000 1.047 134 S CA -0.618 57.743 58.200 0.269 0.000 0.851 134 S CB 0.430 63.855 63.200 0.374 0.000 1.058 134 S HN 1.105 nan 8.310 nan 0.000 0.451 135 L N 1.574 122.959 121.223 0.269 0.000 2.381 135 L HA 0.894 5.234 4.340 -0.001 0.000 0.274 135 L C -0.659 176.435 176.870 0.374 0.000 0.988 135 L CA -0.053 54.947 54.840 0.268 0.000 0.824 135 L CB 1.566 43.714 42.059 0.149 0.000 1.263 135 L HN 0.988 nan 8.230 nan 0.000 0.410 136 K N 1.558 122.175 120.400 0.361 0.000 2.349 136 K HA 0.877 5.196 4.320 -0.001 0.000 0.243 136 K C -1.218 175.607 176.600 0.375 0.000 1.058 136 K CA -0.675 55.844 56.287 0.387 0.000 0.871 136 K CB 2.293 35.050 32.500 0.429 0.000 1.337 136 K HN 0.604 nan 8.250 nan 0.000 0.469 137 T N 0.264 115.044 114.554 0.377 0.000 2.952 137 T HA 0.456 4.806 4.350 -0.001 0.000 0.305 137 T C -1.926 172.996 174.700 0.370 0.000 1.064 137 T CA -0.612 61.702 62.100 0.356 0.000 1.008 137 T CB 1.564 70.686 68.868 0.424 0.000 1.078 137 T HN 0.251 nan 8.240 nan 0.000 0.459 138 V N 4.847 124.947 119.914 0.309 0.000 2.577 138 V HA 0.867 4.987 4.120 -0.001 0.000 0.303 138 V C -0.942 175.337 176.094 0.309 0.000 1.042 138 V CA -0.578 61.919 62.300 0.329 0.000 0.872 138 V CB 1.377 33.361 31.823 0.268 0.000 0.998 138 V HN 0.803 nan 8.190 nan 0.000 0.423 139 V N 5.436 125.475 119.914 0.210 0.000 2.588 139 V HA 0.567 4.687 4.120 -0.001 0.000 0.304 139 V C 0.689 176.663 176.094 -0.199 0.000 1.042 139 V CA -0.354 61.987 62.300 0.069 0.000 0.877 139 V CB 1.519 33.387 31.823 0.076 0.000 0.996 139 V HN 0.972 nan 8.190 nan 0.000 0.425 140 L N 4.235 125.131 121.223 -0.545 0.000 2.127 140 L HA 0.223 4.563 4.340 -0.001 0.000 0.211 140 L C 0.283 176.907 176.870 -0.411 0.000 1.089 140 L CA 2.088 56.439 54.840 -0.815 0.000 0.757 140 L CB -0.132 41.411 42.059 -0.860 0.000 0.899 140 L HN 0.705 nan 8.230 nan 0.000 0.434 141 L N -0.845 120.235 121.223 -0.238 0.000 2.434 141 L HA 0.427 4.766 4.340 -0.001 0.000 0.260 141 L C -1.430 175.404 176.870 -0.061 0.000 0.983 141 L CA -0.822 53.925 54.840 -0.154 0.000 0.820 141 L CB 1.909 43.888 42.059 -0.133 0.000 1.361 141 L HN -0.214 nan 8.230 nan 0.000 0.410 142 D N 1.359 121.743 120.400 -0.027 0.000 2.629 142 D HA 0.258 4.898 4.640 -0.001 0.000 0.250 142 D C -0.198 176.118 176.300 0.028 0.000 1.126 142 D CA -0.406 53.603 54.000 0.016 0.000 0.852 142 D CB 2.350 43.164 40.800 0.024 0.000 1.335 142 D HN 0.439 nan 8.370 nan 0.000 0.518 143 K N 2.468 122.892 120.400 0.040 0.000 2.404 143 K HA 0.118 4.438 4.320 -0.001 0.000 0.194 143 K C 1.216 177.843 176.600 0.046 0.000 1.023 143 K CA -0.248 56.066 56.287 0.046 0.000 1.094 143 K CB 0.573 33.104 32.500 0.052 0.000 0.841 143 K HN 0.391 nan 8.250 nan 0.000 0.523 144 R N 0.668 121.196 120.500 0.046 0.000 1.371 144 R HA -0.291 4.049 4.340 -0.001 0.000 0.057 144 R C 0.195 176.520 176.300 0.041 0.000 0.951 144 R CA 2.484 58.609 56.100 0.041 0.000 0.463 144 R CB -1.215 29.104 30.300 0.030 0.000 0.568 144 R HN 0.319 nan 8.270 nan 0.000 0.270 145 E N 0.754 120.976 120.200 0.038 0.000 2.773 145 E HA 0.167 4.516 4.350 -0.001 0.000 0.302 145 E C 0.819 177.444 176.600 0.041 0.000 1.574 145 E CA 0.333 56.755 56.400 0.036 0.000 1.775 145 E CB 0.535 30.253 29.700 0.031 0.000 1.413 145 E HN 0.631 nan 8.360 nan 0.000 0.471 146 G N 0.687 109.514 108.800 0.046 0.000 3.531 146 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.212 146 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.212 146 G C 0.399 175.328 174.900 0.050 0.000 1.146 146 G CA -0.522 44.608 45.100 0.050 0.000 0.916 146 G HN 0.008 nan 8.290 nan 0.000 0.637 147 R N 0.745 121.276 120.500 0.052 0.000 2.638 147 R HA 0.202 4.542 4.340 -0.001 0.000 0.268 147 R C 0.608 176.936 176.300 0.046 0.000 1.006 147 R CA 0.260 56.393 56.100 0.056 0.000 1.088 147 R CB 0.679 31.018 30.300 0.065 0.000 0.950 147 R HN 0.209 nan 8.270 nan 0.000 0.419 148 R N 0.303 120.828 120.500 0.043 0.000 2.446 148 R HA 0.202 4.541 4.340 -0.001 0.000 0.254 148 R C -0.117 176.204 176.300 0.035 0.000 0.918 148 R CA 0.013 56.134 56.100 0.034 0.000 1.069 148 R CB 1.060 31.377 30.300 0.028 0.000 1.194 148 R HN 0.325 nan 8.270 nan 0.000 0.534 149 V N 1.799 121.741 119.914 0.047 0.000 3.012 149 V HA 0.413 4.532 4.120 -0.001 0.000 0.307 149 V C -2.711 173.437 176.094 0.090 0.000 1.166 149 V CA -2.463 59.871 62.300 0.057 0.000 0.974 149 V CB 2.656 34.507 31.823 0.047 0.000 1.040 149 V HN -0.028 nan 8.190 nan 0.000 0.428 150 P HA 0.301 nan 4.420 nan 0.000 0.275 150 P C -1.390 176.008 177.300 0.164 0.000 1.276 150 P CA 0.257 63.411 63.100 0.091 0.000 0.782 150 P CB 0.095 31.823 31.700 0.047 0.000 0.851 151 F N 2.628 122.563 119.950 -0.024 0.000 2.622 151 F HA 0.347 4.874 4.527 -0.001 0.000 0.318 151 F C -1.215 174.557 175.800 -0.047 0.000 1.135 151 F CA -0.187 57.786 58.000 -0.045 0.000 1.015 151 F CB 1.894 40.878 39.000 -0.026 0.000 1.275 151 F HN 0.256 nan 8.300 nan 0.000 0.457 152 S N 4.084 119.315 115.700 -0.781 0.000 2.502 152 S HA 0.866 5.335 4.470 -0.001 0.000 0.304 152 S C -0.634 173.587 174.600 -0.632 0.000 1.097 152 S CA -0.726 57.186 58.200 -0.481 0.000 1.045 152 S CB 1.675 64.679 63.200 -0.326 0.000 1.019 152 S HN 0.967 nan 8.310 nan 0.000 0.481 153 A N 2.197 124.914 122.820 -0.171 0.000 2.309 153 A HA 0.429 4.748 4.320 -0.001 0.000 0.290 153 A C 0.527 178.075 177.584 -0.060 0.000 1.206 153 A CA -0.709 51.332 52.037 0.006 0.000 0.850 153 A CB -0.376 18.741 19.000 0.195 0.000 1.118 153 A HN 0.892 nan 8.150 nan 0.000 0.523 154 D N 0.608 120.973 120.400 -0.059 0.000 2.170 154 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 154 D C -0.424 175.592 176.300 -0.473 0.000 1.004 154 D CA 2.267 56.136 54.000 -0.218 0.000 0.860 154 D CB -0.221 40.562 40.800 -0.028 0.000 0.931 154 D HN 0.672 nan 8.370 nan 0.000 0.448 155 Y N -1.006 119.326 120.300 0.053 0.000 2.391 155 Y HA 0.530 5.079 4.550 -0.001 0.000 0.341 155 Y C -0.460 175.470 175.900 0.050 0.000 0.965 155 Y CA -1.144 56.989 58.100 0.055 0.000 1.067 155 Y CB 1.857 40.369 38.460 0.088 0.000 1.199 155 Y HN -0.365 nan 8.280 nan 0.000 0.450 156 V N 3.926 123.913 119.914 0.121 0.000 2.531 156 V HA 0.215 4.334 4.120 -0.001 0.000 0.301 156 V C 0.361 176.469 176.094 0.023 0.000 1.034 156 V CA -0.703 61.629 62.300 0.052 0.000 0.865 156 V CB 1.449 33.279 31.823 0.011 0.000 0.995 156 V HN 0.807 nan 8.190 nan 0.000 0.424 157 V N 3.049 122.931 119.914 -0.054 0.000 2.323 157 V HA 0.211 4.331 4.120 -0.001 0.000 0.244 157 V C 0.914 176.925 176.094 -0.139 0.000 1.041 157 V CA 1.909 64.144 62.300 -0.109 0.000 1.025 157 V CB -0.029 31.633 31.823 -0.268 0.000 0.656 157 V HN 0.991 nan 8.190 nan 0.000 0.451 158 A N -0.332 122.381 122.820 -0.178 0.000 2.566 158 A HA 0.669 4.988 4.320 -0.001 0.000 0.297 158 A C -1.237 176.316 177.584 -0.051 0.000 1.059 158 A CA -0.689 51.269 52.037 -0.131 0.000 0.691 158 A CB 1.004 19.762 19.000 -0.405 0.000 1.282 158 A HN 0.298 nan 8.150 nan 0.000 0.401 159 N N 0.622 119.347 118.700 0.041 0.000 2.438 159 N HA 0.700 5.440 4.740 -0.001 0.000 0.282 159 N C -0.358 175.213 175.510 0.102 0.000 1.037 159 N CA -0.278 52.802 53.050 0.050 0.000 0.942 159 N CB 1.466 39.978 38.487 0.043 0.000 1.136 159 N HN 0.730 nan 8.380 nan 0.000 0.481 160 I N -1.732 118.887 120.570 0.083 0.000 3.042 160 I HA 0.766 4.935 4.170 -0.001 0.000 0.310 160 I C -2.652 173.507 176.117 0.071 0.000 1.117 160 I CA -2.535 58.829 61.300 0.106 0.000 1.003 160 I CB 2.638 40.717 38.000 0.130 0.000 1.228 160 I HN 0.294 nan 8.210 nan 0.000 0.443 161 P HA 0.223 nan 4.420 nan 0.000 0.282 161 P C -1.176 176.161 177.300 0.061 0.000 1.249 161 P CA -0.377 62.755 63.100 0.053 0.000 0.806 161 P CB 0.603 32.328 31.700 0.041 0.000 0.984 162 N N 0.801 119.537 118.700 0.061 0.000 2.301 162 N HA 0.260 5.000 4.740 -0.001 0.000 0.267 162 N C 0.017 175.581 175.510 0.090 0.000 1.304 162 N CA 0.286 53.381 53.050 0.076 0.000 0.851 162 N CB -0.016 38.512 38.487 0.069 0.000 1.070 162 N HN 0.551 nan 8.380 nan 0.000 0.483 163 A N 2.156 125.047 122.820 0.118 0.000 2.583 163 A HA 0.357 4.677 4.320 -0.001 0.000 0.292 163 A C -1.721 175.987 177.584 0.207 0.000 1.045 163 A CA -0.749 51.377 52.037 0.147 0.000 0.672 163 A CB 0.607 19.669 19.000 0.104 0.000 1.283 163 A HN 0.483 nan 8.150 nan 0.000 0.419 164 F N 2.362 122.353 119.950 0.068 0.000 2.368 164 F HA 0.473 4.999 4.527 -0.001 0.000 0.362 164 F C 0.606 176.434 175.800 0.045 0.000 1.137 164 F CA -0.316 57.721 58.000 0.061 0.000 1.161 164 F CB 0.786 39.822 39.000 0.059 0.000 1.265 164 F HN 0.613 nan 8.300 nan 0.000 0.530 165 V N 5.766 125.519 119.914 -0.268 0.000 2.743 165 V HA 0.698 4.818 4.120 -0.001 0.000 0.301 165 V C -0.072 175.850 176.094 -0.288 0.000 1.057 165 V CA -0.746 61.443 62.300 -0.186 0.000 1.006 165 V CB 1.389 33.159 31.823 -0.088 0.000 1.024 165 V HN 0.628 nan 8.190 nan 0.000 0.473 166 I N -0.413 120.087 120.570 -0.117 0.000 3.102 166 I HA 1.013 5.182 4.170 -0.001 0.000 0.310 166 I C 0.022 176.145 176.117 0.010 0.000 1.246 166 I CA -0.493 60.781 61.300 -0.042 0.000 0.979 166 I CB 1.961 39.992 38.000 0.052 0.000 1.267 166 I HN 1.496 nan 8.210 nan 0.000 0.451 167 G N 1.689 110.530 108.800 0.069 0.000 2.663 167 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.686 167 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.686 167 G C -0.583 174.395 174.900 0.129 0.000 1.288 167 G CA 0.062 45.212 45.100 0.084 0.000 0.836 167 G HN 2.181 nan 8.290 nan 0.000 0.584 168 Y N -0.275 120.005 120.300 -0.034 0.000 3.305 168 Y HA -0.056 4.494 4.550 -0.000 0.000 0.212 168 Y C 2.068 177.891 175.900 -0.129 0.000 1.248 168 Y CA 3.145 61.197 58.100 -0.082 0.000 1.359 168 Y CB -1.077 37.342 38.460 -0.068 0.000 1.407 168 Y HN 2.831 nan 8.280 nan 0.000 0.572 169 G N -1.003 107.664 108.800 -0.222 0.000 2.317 169 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.227 169 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.227 169 G C 0.364 175.288 174.900 0.040 0.000 1.042 169 G CA -0.056 44.922 45.100 -0.204 0.000 0.623 169 G HN 0.604 nan 8.290 nan 0.000 0.509 170 L N 1.887 123.119 121.223 0.014 0.000 2.473 170 L HA 0.542 4.882 4.340 -0.001 0.000 0.268 170 L C 0.669 177.558 176.870 0.033 0.000 1.215 170 L CA 0.591 55.435 54.840 0.007 0.000 0.823 170 L CB 0.583 42.620 42.059 -0.036 0.000 1.099 170 L HN 0.695 nan 8.230 nan 0.000 0.483 171 D N -0.413 119.989 120.400 0.004 0.000 2.752 171 D HA 0.395 5.034 4.640 -0.001 0.000 0.313 171 D C -1.423 174.951 176.300 0.125 0.000 1.225 171 D CA -0.552 53.483 54.000 0.059 0.000 0.976 171 D CB 1.264 42.086 40.800 0.035 0.000 1.443 171 D HN 0.301 nan 8.370 nan 0.000 0.515 172 Y N 0.295 120.637 120.300 0.070 0.000 2.307 172 Y HA 0.397 4.947 4.550 -0.000 0.000 0.323 172 Y C -0.696 175.204 175.900 -0.000 0.000 1.100 172 Y CA -1.079 57.133 58.100 0.186 0.000 1.140 172 Y CB 1.075 39.766 38.460 0.385 0.000 1.159 172 Y HN 0.613 nan 8.280 nan 0.000 0.436 173 D N 4.373 124.413 120.400 -0.599 0.000 2.751 173 D HA -0.230 4.410 4.640 -0.001 0.000 0.233 173 D C -0.170 175.909 176.300 -0.368 0.000 1.149 173 D CA 2.141 55.788 54.000 -0.588 0.000 0.682 173 D CB -0.906 39.326 40.800 -0.946 0.000 1.068 173 D HN 0.858 nan 8.370 nan 0.000 0.429 174 D N -0.964 119.296 120.400 -0.233 0.000 2.800 174 D HA -0.170 4.470 4.640 -0.001 0.000 0.232 174 D C -0.541 175.620 176.300 -0.232 0.000 1.137 174 D CA 1.595 55.487 54.000 -0.179 0.000 0.718 174 D CB -1.226 39.477 40.800 -0.162 0.000 1.084 174 D HN 0.416 nan 8.370 nan 0.000 0.432 175 T N -1.039 113.332 114.554 -0.305 0.000 2.900 175 T HA 0.458 4.807 4.350 -0.001 0.000 0.295 175 T C 0.358 174.773 174.700 -0.475 0.000 1.044 175 T CA -0.508 61.262 62.100 -0.550 0.000 0.995 175 T CB 1.733 70.027 68.868 -0.956 0.000 1.072 175 T HN 0.168 nan 8.240 nan 0.000 0.473 176 Y N -1.052 119.203 120.300 -0.076 0.000 4.879 176 Y HA -0.280 4.270 4.550 -0.000 0.000 0.247 176 Y C 1.740 177.646 175.900 0.011 0.000 0.985 176 Y CA -0.036 58.022 58.100 -0.069 0.000 2.000 176 Y CB -1.774 36.598 38.460 -0.147 0.000 1.519 176 Y HN 0.517 nan 8.280 nan 0.000 0.613 177 R N 1.301 121.882 120.500 0.135 0.000 2.092 177 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 177 R C 2.106 178.514 176.300 0.180 0.000 1.119 177 R CA 1.467 57.677 56.100 0.183 0.000 0.970 177 R CB -0.187 30.281 30.300 0.280 0.000 0.864 177 R HN 0.569 nan 8.270 nan 0.000 0.440 178 E N 1.521 121.835 120.200 0.190 0.000 2.472 178 E HA -0.114 4.236 4.350 -0.001 0.000 0.200 178 E C 0.132 176.832 176.600 0.167 0.000 1.046 178 E CA 0.420 56.928 56.400 0.179 0.000 0.871 178 E CB -0.192 29.611 29.700 0.173 0.000 0.806 178 E HN 0.322 nan 8.360 nan 0.000 0.533 179 L N 1.504 122.828 121.223 0.169 0.000 2.485 179 L HA 0.100 4.440 4.340 -0.001 0.000 0.275 179 L C 1.824 178.798 176.870 0.174 0.000 1.207 179 L CA -0.030 54.906 54.840 0.159 0.000 0.855 179 L CB 0.339 42.407 42.059 0.015 0.000 1.114 179 L HN -0.036 nan 8.230 nan 0.000 0.485 180 R N 0.602 121.224 120.500 0.203 0.000 2.193 180 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 180 R C -0.217 176.175 176.300 0.154 0.000 1.055 180 R CA 0.517 56.735 56.100 0.197 0.000 0.995 180 R CB 0.054 30.457 30.300 0.171 0.000 0.893 180 R HN 0.681 nan 8.270 nan 0.000 0.459 181 D N 0.203 120.686 120.400 0.138 0.000 2.299 181 D HA 0.269 4.909 4.640 -0.001 0.000 0.243 181 D C -0.268 176.056 176.300 0.039 0.000 0.982 181 D CA -0.522 53.528 54.000 0.082 0.000 0.924 181 D CB 2.109 43.003 40.800 0.158 0.000 1.238 181 D HN -0.083 nan 8.370 nan 0.000 0.484 182 I N 2.036 122.638 120.570 0.054 0.000 2.287 182 I HA 0.096 4.266 4.170 -0.001 0.000 0.290 182 I C 0.450 176.607 176.117 0.065 0.000 1.069 182 I CA -0.528 60.813 61.300 0.069 0.000 1.237 182 I CB 0.694 38.755 38.000 0.102 0.000 1.418 182 I HN 0.086 nan 8.210 nan 0.000 0.481 183 V N 5.075 124.981 119.914 -0.013 0.000 3.177 183 V HA 0.605 4.725 4.120 -0.001 0.000 0.319 183 V C -0.451 175.641 176.094 -0.004 0.000 1.125 183 V CA -0.731 61.557 62.300 -0.021 0.000 1.029 183 V CB 2.303 34.057 31.823 -0.116 0.000 1.119 183 V HN 0.335 nan 8.190 nan 0.000 0.452 184 V N 2.767 122.690 119.914 0.015 0.000 2.435 184 V HA 0.538 4.657 4.120 -0.001 0.000 0.290 184 V C -0.098 176.034 176.094 0.064 0.000 1.030 184 V CA -0.724 61.601 62.300 0.042 0.000 0.881 184 V CB 1.232 33.089 31.823 0.057 0.000 0.983 184 V HN 1.018 nan 8.190 nan 0.000 0.445 185 L N 7.512 128.796 121.223 0.102 0.000 2.490 185 L HA 0.315 4.654 4.340 -0.001 0.000 0.274 185 L C 0.738 177.678 176.870 0.117 0.000 1.201 185 L CA 0.622 55.531 54.840 0.115 0.000 0.869 185 L CB 0.336 42.500 42.059 0.176 0.000 1.123 185 L HN 0.663 nan 8.230 nan 0.000 0.484 186 R N 6.006 126.569 120.500 0.104 0.000 2.401 186 R HA 0.110 4.450 4.340 -0.001 0.000 0.299 186 R C -1.612 174.739 176.300 0.085 0.000 1.064 186 R CA -1.307 54.844 56.100 0.086 0.000 1.000 186 R CB 0.531 30.882 30.300 0.085 0.000 0.973 186 R HN 0.551 nan 8.270 nan 0.000 0.438 187 P HA -0.184 nan 4.420 nan 0.000 0.222 187 P C 0.616 177.943 177.300 0.046 0.000 1.142 187 P CA 1.043 64.175 63.100 0.053 0.000 0.788 187 P CB 0.333 32.037 31.700 0.007 0.000 0.767 188 E N -0.504 119.728 120.200 0.054 0.000 2.017 188 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 188 E C 1.848 178.496 176.600 0.081 0.000 0.997 188 E CA 1.302 57.736 56.400 0.057 0.000 0.804 188 E CB -1.054 28.684 29.700 0.063 0.000 0.757 188 E HN -0.041 nan 8.360 nan 0.000 0.448 189 V N 0.514 120.488 119.914 0.101 0.000 2.295 189 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 189 V C 2.137 178.296 176.094 0.108 0.000 1.049 189 V CA 1.951 64.324 62.300 0.122 0.000 1.024 189 V CB -0.876 31.035 31.823 0.147 0.000 0.648 189 V HN 0.335 nan 8.190 nan 0.000 0.447 190 Y N 1.671 121.876 120.300 -0.157 0.000 2.069 190 Y HA -0.363 4.186 4.550 -0.001 0.000 0.278 190 Y C 2.445 178.286 175.900 -0.097 0.000 1.175 190 Y CA 1.690 59.612 58.100 -0.297 0.000 1.134 190 Y CB -1.071 37.182 38.460 -0.344 0.000 0.965 190 Y HN 0.171 nan 8.280 nan 0.000 0.498 191 A N 0.130 123.049 122.820 0.165 0.000 1.825 191 A HA -0.250 4.070 4.320 -0.001 0.000 0.214 191 A C 2.241 179.891 177.584 0.110 0.000 1.206 191 A CA 1.840 53.922 52.037 0.075 0.000 0.609 191 A CB -1.271 17.724 19.000 -0.008 0.000 0.851 191 A HN 0.608 nan 8.150 nan 0.000 0.445 192 E N -0.997 119.261 120.200 0.096 0.000 2.284 192 E HA -0.306 4.043 4.350 -0.001 0.000 0.200 192 E C 2.025 178.698 176.600 0.122 0.000 1.008 192 E CA 1.685 58.142 56.400 0.095 0.000 0.829 192 E CB -0.033 29.723 29.700 0.092 0.000 0.744 192 E HN 0.387 nan 8.360 nan 0.000 0.491 193 R N 0.626 121.231 120.500 0.175 0.000 2.052 193 R HA 0.017 4.357 4.340 -0.001 0.000 0.224 193 R C 2.103 178.518 176.300 0.193 0.000 1.149 193 R CA 1.693 57.921 56.100 0.214 0.000 0.962 193 R CB -0.308 30.217 30.300 0.375 0.000 0.856 193 R HN 0.200 nan 8.270 nan 0.000 0.433 194 E N 0.332 120.685 120.200 0.255 0.000 2.160 194 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 194 E C 1.776 178.447 176.600 0.119 0.000 0.991 194 E CA 1.358 57.880 56.400 0.204 0.000 0.810 194 E CB -0.182 29.693 29.700 0.292 0.000 0.742 194 E HN 0.387 nan 8.360 nan 0.000 0.466 195 A N 1.681 124.564 122.820 0.104 0.000 1.872 195 A HA 0.015 4.335 4.320 -0.001 0.000 0.214 195 A C 2.440 180.057 177.584 0.054 0.000 1.187 195 A CA 1.561 53.636 52.037 0.064 0.000 0.614 195 A CB -0.530 18.501 19.000 0.052 0.000 0.826 195 A HN 0.256 nan 8.150 nan 0.000 0.442 196 A N -0.346 122.512 122.820 0.063 0.000 2.186 196 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 196 A C 1.500 179.106 177.584 0.036 0.000 1.159 196 A CA 0.771 52.837 52.037 0.049 0.000 0.680 196 A CB -0.359 18.675 19.000 0.058 0.000 0.787 196 A HN 0.487 nan 8.150 nan 0.000 0.467 197 R N 0.083 120.605 120.500 0.038 0.000 3.570 197 R HA 0.442 4.782 4.340 -0.001 0.000 0.233 197 R C -0.602 175.710 176.300 0.020 0.000 1.492 197 R CA 0.051 56.163 56.100 0.020 0.000 1.504 197 R CB 0.037 30.346 30.300 0.014 0.000 1.314 197 R HN 0.582 nan 8.270 nan 0.000 0.687 198 Q N 0.000 119.810 119.800 0.017 0.000 2.315 198 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 198 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 198 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481