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 2fz1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIDKELAPQ DRTVTVATVL PTVPGPSPFT IKQPFQSEVL FAGTKDAEAS DATA SEQUENCE LTIANIDSVS TLTTFYRHAS LESLWVTIHP TLQAPAFPTT VGVCWVPAQS DATA SEQUENCE PVTPTQITKT YGGQIFCIGG AIQTLSPLIV KCPLEMMQPR VKDSIQYLDS DATA SEQUENCE PKLLISITAQ PTAPPASTCI ITVSGTLSMH SPLITDTST 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 E N 2.273 122.463 120.200 -0.016 0.000 2.319 2 E HA 0.756 5.106 4.350 0.000 0.000 0.268 2 E C -0.982 175.605 176.600 -0.023 0.000 1.050 2 E CA -0.433 55.956 56.400 -0.019 0.000 0.878 2 E CB 1.469 31.160 29.700 -0.016 0.000 1.066 2 E HN 0.506 nan 8.360 nan 0.000 0.406 3 I N 0.886 121.439 120.570 -0.028 0.000 2.533 3 I HA 0.175 4.345 4.170 0.000 0.000 0.290 3 I C 0.742 176.837 176.117 -0.037 0.000 1.056 3 I CA -0.593 60.686 61.300 -0.034 0.000 1.057 3 I CB 1.570 39.543 38.000 -0.044 0.000 1.240 3 I HN 0.264 nan 8.210 nan 0.000 0.423 4 D N 3.411 123.790 120.400 -0.034 0.000 2.077 4 D HA -0.043 4.597 4.640 0.000 0.000 0.197 4 D C 0.519 176.787 176.300 -0.053 0.000 0.983 4 D CA 1.405 55.384 54.000 -0.035 0.000 0.841 4 D CB 0.238 41.025 40.800 -0.023 0.000 0.992 4 D HN 0.425 nan 8.370 nan 0.000 0.450 5 K N 1.845 122.208 120.400 -0.062 0.000 2.264 5 K HA -0.107 4.213 4.320 0.000 0.000 0.262 5 K C 0.142 176.678 176.600 -0.106 0.000 1.247 5 K CA 0.340 56.572 56.287 -0.093 0.000 1.248 5 K CB -0.135 32.303 32.500 -0.104 0.000 0.825 5 K HN 0.335 nan 8.250 nan 0.000 0.468 6 E N 3.818 123.954 120.200 -0.108 0.000 2.283 6 E HA 0.298 4.648 4.350 0.000 0.000 0.271 6 E C -0.654 175.868 176.600 -0.130 0.000 1.031 6 E CA -0.884 55.455 56.400 -0.103 0.000 0.868 6 E CB 0.737 30.386 29.700 -0.085 0.000 1.094 6 E HN 0.290 nan 8.360 nan 0.000 0.401 7 L N -0.112 121.044 121.223 -0.112 0.000 2.415 7 L HA 0.864 5.204 4.340 0.000 0.000 0.256 7 L C -1.698 175.132 176.870 -0.066 0.000 1.010 7 L CA -1.077 53.693 54.840 -0.116 0.000 0.826 7 L CB 0.765 42.748 42.059 -0.126 0.000 1.405 7 L HN 0.536 nan 8.230 nan 0.000 0.410 8 A N 2.737 125.532 122.820 -0.042 0.000 2.522 8 A HA 0.783 5.103 4.320 0.000 0.000 0.285 8 A C -2.667 174.971 177.584 0.090 0.000 1.198 8 A CA -1.036 51.030 52.037 0.049 0.000 0.742 8 A CB 0.482 19.576 19.000 0.155 0.000 1.176 8 A HN 0.694 nan 8.150 nan 0.000 0.444 9 P HA 0.067 nan 4.420 nan 0.000 0.271 9 P C -0.435 176.925 177.300 0.101 0.000 1.233 9 P CA 0.014 63.162 63.100 0.080 0.000 0.789 9 P CB 0.739 32.463 31.700 0.041 0.000 0.951 10 Q N 0.525 120.394 119.800 0.116 0.000 2.230 10 Q HA 0.146 4.486 4.340 0.000 0.000 0.248 10 Q C -0.264 175.751 176.000 0.025 0.000 0.915 10 Q CA -0.673 55.185 55.803 0.091 0.000 0.900 10 Q CB 0.629 29.469 28.738 0.169 0.000 1.229 10 Q HN 0.371 nan 8.270 nan 0.000 0.439 11 D N 3.216 123.566 120.400 -0.084 0.000 2.449 11 D HA 0.046 4.686 4.640 0.000 0.000 0.236 11 D C -0.050 176.254 176.300 0.006 0.000 1.149 11 D CA 0.754 54.660 54.000 -0.157 0.000 0.878 11 D CB 0.585 41.056 40.800 -0.547 0.000 1.198 11 D HN 0.526 nan 8.370 nan 0.000 0.446 12 R N -0.741 119.876 120.500 0.195 0.000 2.781 12 R HA 0.774 5.114 4.340 0.000 0.000 0.269 12 R C -0.897 175.579 176.300 0.294 0.000 1.025 12 R CA -0.924 55.354 56.100 0.296 0.000 0.914 12 R CB 1.902 32.288 30.300 0.144 0.000 1.236 12 R HN 0.349 nan 8.270 nan 0.000 0.465 13 T N -0.083 114.575 114.554 0.174 0.000 2.802 13 T HA 0.274 4.624 4.350 0.000 0.000 0.311 13 T C -1.483 173.235 174.700 0.030 0.000 1.405 13 T CA -0.567 61.567 62.100 0.056 0.000 1.016 13 T CB 1.890 70.715 68.868 -0.071 0.000 1.352 13 T HN 0.586 nan 8.240 nan 0.000 0.498 14 V N 2.539 122.457 119.914 0.007 0.000 2.555 14 V HA 0.775 4.895 4.120 0.000 0.000 0.286 14 V C -0.334 175.758 176.094 -0.002 0.000 1.044 14 V CA 0.663 62.966 62.300 0.005 0.000 1.026 14 V CB 0.802 32.626 31.823 0.001 0.000 0.981 14 V HN 0.996 nan 8.190 nan 0.000 0.480 15 T N 5.696 120.253 114.554 0.005 0.000 4.054 15 T HA 0.455 4.805 4.350 0.000 0.000 0.353 15 T C -1.010 173.695 174.700 0.008 0.000 0.979 15 T CA -0.140 61.963 62.100 0.005 0.000 1.047 15 T CB 0.551 69.424 68.868 0.009 0.000 1.121 15 T HN 1.138 nan 8.240 nan 0.000 0.469 16 V N 2.790 122.708 119.914 0.007 0.000 2.713 16 V HA 1.005 5.125 4.120 0.000 0.000 0.307 16 V C 0.655 176.757 176.094 0.013 0.000 1.052 16 V CA -1.058 61.245 62.300 0.006 0.000 0.967 16 V CB 1.402 33.227 31.823 0.004 0.000 1.019 16 V HN 1.095 nan 8.190 nan 0.000 0.459 17 A N 1.731 124.557 122.820 0.010 0.000 2.337 17 A HA 0.783 5.103 4.320 0.000 0.000 0.329 17 A C 0.279 177.883 177.584 0.034 0.000 1.146 17 A CA -0.310 51.743 52.037 0.026 0.000 0.800 17 A CB 1.143 20.150 19.000 0.012 0.000 1.220 17 A HN 1.179 nan 8.150 nan 0.000 0.472 18 T N 0.066 114.663 114.554 0.072 0.000 2.743 18 T HA 0.549 4.899 4.350 0.000 0.000 0.293 18 T C 0.150 174.948 174.700 0.164 0.000 0.945 18 T CA -0.165 61.987 62.100 0.086 0.000 1.030 18 T CB 0.165 69.079 68.868 0.078 0.000 0.912 18 T HN 1.514 nan 8.240 nan 0.000 0.483 19 V N 1.894 121.882 119.914 0.123 0.000 2.994 19 V HA 0.673 4.793 4.120 0.000 0.000 0.318 19 V C -0.121 176.079 176.094 0.177 0.000 1.085 19 V CA -1.565 60.849 62.300 0.189 0.000 0.998 19 V CB 1.306 33.126 31.823 -0.006 0.000 1.063 19 V HN 0.911 nan 8.190 nan 0.000 0.447 20 L N 3.773 125.139 121.223 0.237 0.000 2.290 20 L HA 0.460 4.800 4.340 0.000 0.000 0.284 20 L C -1.925 174.984 176.870 0.064 0.000 1.078 20 L CA -1.408 53.511 54.840 0.133 0.000 0.815 20 L CB 1.448 43.590 42.059 0.139 0.000 1.162 20 L HN 0.625 nan 8.230 nan 0.000 0.435 21 P HA 0.130 nan 4.420 nan 0.000 0.280 21 P C -0.470 176.824 177.300 -0.010 0.000 1.244 21 P CA -0.449 62.655 63.100 0.007 0.000 0.784 21 P CB 0.898 32.602 31.700 0.008 0.000 0.913 22 T N 2.012 116.545 114.554 -0.034 0.000 2.934 22 T HA 0.097 4.447 4.350 0.000 0.000 0.306 22 T C 0.879 175.564 174.700 -0.026 0.000 1.042 22 T CA -0.278 61.791 62.100 -0.052 0.000 1.145 22 T CB 0.104 68.926 68.868 -0.077 0.000 0.982 22 T HN 0.417 nan 8.240 nan 0.000 0.544 23 V N 3.191 123.099 119.914 -0.011 0.000 2.999 23 V HA 0.295 4.415 4.120 0.000 0.000 0.307 23 V C -1.736 174.351 176.094 -0.012 0.000 1.084 23 V CA -1.738 60.562 62.300 -0.002 0.000 1.155 23 V CB -0.407 31.424 31.823 0.013 0.000 0.975 23 V HN 0.742 nan 8.190 nan 0.000 0.490 24 P HA 0.514 nan 4.420 nan 0.000 0.266 24 P C 0.206 177.496 177.300 -0.016 0.000 1.195 24 P CA 1.096 64.187 63.100 -0.015 0.000 0.768 24 P CB 0.831 32.526 31.700 -0.009 0.000 0.838 25 G N 2.960 111.744 108.800 -0.025 0.000 2.373 25 G HA2 0.241 4.201 3.960 0.000 0.000 0.250 25 G HA3 0.241 4.201 3.960 0.000 0.000 0.250 25 G C -3.063 171.810 174.900 -0.045 0.000 1.304 25 G CA -0.804 44.280 45.100 -0.027 0.000 0.948 25 G HN 0.502 nan 8.290 nan 0.000 0.474 26 P HA 0.578 nan 4.420 nan 0.000 0.285 26 P C -0.520 176.707 177.300 -0.121 0.000 1.259 26 P CA -0.254 62.799 63.100 -0.080 0.000 0.794 26 P CB 1.643 33.307 31.700 -0.061 0.000 0.940 27 S N 3.643 119.245 115.700 -0.162 0.000 2.455 27 S HA 0.276 4.746 4.470 0.000 0.000 0.278 27 S C -1.808 172.614 174.600 -0.297 0.000 1.216 27 S CA -1.196 56.880 58.200 -0.206 0.000 1.055 27 S CB -0.481 62.610 63.200 -0.182 0.000 0.939 27 S HN 0.273 nan 8.310 nan 0.000 0.494 28 P HA 0.251 nan 4.420 nan 0.000 0.275 28 P C -0.629 176.574 177.300 -0.162 0.000 1.228 28 P CA -0.485 62.492 63.100 -0.205 0.000 0.786 28 P CB 0.284 31.905 31.700 -0.133 0.000 0.927 29 F N 0.364 120.330 119.950 0.027 0.000 2.553 29 F HA 0.321 4.848 4.527 0.000 0.000 0.356 29 F C 1.692 177.563 175.800 0.119 0.000 1.142 29 F CA 0.346 58.382 58.000 0.060 0.000 1.322 29 F CB -0.010 39.029 39.000 0.066 0.000 1.126 29 F HN 0.259 nan 8.300 nan 0.000 0.599 30 T N 2.979 117.697 114.554 0.273 0.000 2.909 30 T HA 0.771 5.121 4.350 0.000 0.000 0.299 30 T C -1.061 173.722 174.700 0.138 0.000 1.073 30 T CA -0.735 61.501 62.100 0.227 0.000 0.999 30 T CB 0.984 69.988 68.868 0.226 0.000 1.098 30 T HN 0.462 nan 8.240 nan 0.000 0.477 31 I N 0.383 120.992 120.570 0.065 0.000 2.785 31 I HA 0.709 4.879 4.170 0.000 0.000 0.302 31 I C -0.537 175.561 176.117 -0.032 0.000 1.069 31 I CA -1.238 60.073 61.300 0.018 0.000 1.045 31 I CB 1.614 39.619 38.000 0.008 0.000 1.236 31 I HN 0.618 nan 8.210 nan 0.000 0.429 32 K N 2.531 122.925 120.400 -0.010 0.000 2.118 32 K HA 0.689 5.009 4.320 0.000 0.000 0.254 32 K C -0.845 175.752 176.600 -0.006 0.000 0.961 32 K CA -0.936 55.346 56.287 -0.010 0.000 0.876 32 K CB 1.252 33.759 32.500 0.011 0.000 1.077 32 K HN 0.492 nan 8.250 nan 0.000 0.440 33 Q N 2.090 121.897 119.800 0.012 0.000 2.275 33 Q HA 0.297 4.637 4.340 0.000 0.000 0.258 33 Q C -2.578 173.490 176.000 0.113 0.000 0.960 33 Q CA -1.749 54.081 55.803 0.046 0.000 0.801 33 Q CB 2.291 31.043 28.738 0.024 0.000 1.302 33 Q HN 0.467 nan 8.270 nan 0.000 0.433 34 P HA 0.594 nan 4.420 nan 0.000 0.293 34 P C -0.593 176.809 177.300 0.171 0.000 1.304 34 P CA -0.201 62.922 63.100 0.038 0.000 0.767 34 P CB 0.799 32.493 31.700 -0.010 0.000 1.247 35 F N -4.501 115.412 119.950 -0.062 0.000 2.985 35 F HA 0.486 5.013 4.527 0.000 0.000 0.332 35 F C -2.210 173.526 175.800 -0.108 0.000 1.126 35 F CA -0.964 56.996 58.000 -0.066 0.000 0.884 35 F CB 0.749 39.711 39.000 -0.064 0.000 1.361 35 F HN 0.406 nan 8.300 nan 0.000 0.450 36 Q N 2.011 121.914 119.800 0.172 0.000 2.296 36 Q HA 0.574 4.914 4.340 0.000 0.000 0.254 36 Q C -2.099 174.003 176.000 0.169 0.000 0.936 36 Q CA -0.478 55.355 55.803 0.051 0.000 0.834 36 Q CB 2.157 30.882 28.738 -0.023 0.000 1.340 36 Q HN 1.001 nan 8.270 nan 0.000 0.428 37 S N 3.223 119.038 115.700 0.191 0.000 2.473 37 S HA 0.336 4.806 4.470 0.000 0.000 0.307 37 S C -0.809 173.833 174.600 0.070 0.000 1.094 37 S CA -0.548 57.727 58.200 0.124 0.000 1.070 37 S CB 1.103 64.370 63.200 0.112 0.000 1.019 37 S HN 0.681 nan 8.310 nan 0.000 0.480 38 E N 3.009 123.246 120.200 0.062 0.000 2.493 38 E HA 0.043 4.393 4.350 0.000 0.000 0.255 38 E C 0.540 177.178 176.600 0.063 0.000 0.999 38 E CA -0.148 56.286 56.400 0.056 0.000 0.934 38 E CB 0.758 30.556 29.700 0.164 0.000 0.940 38 E HN 0.485 nan 8.360 nan 0.000 0.473 39 V N 4.020 123.947 119.914 0.021 0.000 2.672 39 V HA 0.103 4.223 4.120 0.000 0.000 0.242 39 V C 0.116 176.239 176.094 0.048 0.000 1.059 39 V CA 0.279 62.595 62.300 0.027 0.000 1.081 39 V CB 0.051 31.873 31.823 -0.002 0.000 0.752 39 V HN 0.502 nan 8.190 nan 0.000 0.472 40 L N -1.348 119.892 121.223 0.027 0.000 2.765 40 L HA 0.444 4.784 4.340 0.000 0.000 0.254 40 L C -2.250 174.639 176.870 0.031 0.000 0.939 40 L CA -0.447 54.457 54.840 0.107 0.000 0.949 40 L CB 1.400 43.496 42.059 0.061 0.000 1.521 40 L HN -0.014 nan 8.230 nan 0.000 0.434 41 F N 4.109 124.060 119.950 0.003 0.000 2.291 41 F HA 0.807 5.334 4.527 0.000 0.000 0.368 41 F C 0.812 176.611 175.800 -0.002 0.000 1.085 41 F CA 0.193 58.195 58.000 0.002 0.000 1.165 41 F CB 1.000 39.997 39.000 -0.006 0.000 1.429 41 F HN 0.684 nan 8.300 nan 0.000 0.503 42 A N 1.012 123.892 122.820 0.101 0.000 2.261 42 A HA 0.859 5.179 4.320 0.000 0.000 0.323 42 A C 1.086 178.699 177.584 0.049 0.000 1.107 42 A CA 0.152 52.229 52.037 0.066 0.000 0.883 42 A CB 0.722 19.745 19.000 0.039 0.000 1.251 42 A HN 1.116 nan 8.150 nan 0.000 0.502 43 G N -1.758 107.059 108.800 0.029 0.000 2.541 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.201 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.201 43 G C 1.114 175.995 174.900 -0.032 0.000 1.026 43 G CA 1.068 46.174 45.100 0.010 0.000 0.687 43 G HN 1.563 nan 8.290 nan 0.000 0.492 44 T N -0.027 114.507 114.554 -0.034 0.000 2.867 44 T HA 0.292 4.642 4.350 0.000 0.000 0.268 44 T C 0.830 175.503 174.700 -0.044 0.000 1.057 44 T CA 1.858 63.919 62.100 -0.065 0.000 1.136 44 T CB -0.203 68.637 68.868 -0.046 0.000 0.874 44 T HN 1.109 nan 8.240 nan 0.000 0.466 45 K N 0.561 120.952 120.400 -0.016 0.000 2.597 45 K HA 0.426 4.746 4.320 0.000 0.000 0.282 45 K C -2.365 174.239 176.600 0.006 0.000 0.975 45 K CA -1.090 55.193 56.287 -0.006 0.000 0.867 45 K CB 0.780 33.275 32.500 -0.008 0.000 1.465 45 K HN -0.149 nan 8.250 nan 0.000 0.417 46 D N 0.572 120.977 120.400 0.008 0.000 2.488 46 D HA 0.404 5.044 4.640 0.000 0.000 0.238 46 D C -0.536 175.770 176.300 0.010 0.000 1.138 46 D CA 0.859 54.866 54.000 0.011 0.000 0.873 46 D CB 0.975 41.781 40.800 0.010 0.000 1.183 46 D HN 0.790 nan 8.370 nan 0.000 0.458 47 A N 2.006 124.833 122.820 0.011 0.000 2.599 47 A HA 0.572 4.892 4.320 0.000 0.000 0.294 47 A C -1.314 176.275 177.584 0.009 0.000 1.055 47 A CA -1.054 50.989 52.037 0.011 0.000 0.683 47 A CB 1.258 20.267 19.000 0.015 0.000 1.278 47 A HN 0.598 nan 8.150 nan 0.000 0.412 48 E N 0.199 120.403 120.200 0.006 0.000 2.336 48 E HA 0.849 5.199 4.350 0.000 0.000 0.267 48 E C -0.582 176.018 176.600 -0.000 0.000 0.906 48 E CA -0.928 55.472 56.400 0.001 0.000 0.781 48 E CB 2.396 32.095 29.700 -0.001 0.000 1.261 48 E HN 1.760 nan 8.360 nan 0.000 0.436 49 A N 1.160 123.975 122.820 -0.008 0.000 2.485 49 A HA 0.534 4.854 4.320 0.000 0.000 0.285 49 A C -1.117 176.453 177.584 -0.022 0.000 1.045 49 A CA -0.729 51.303 52.037 -0.009 0.000 0.792 49 A CB 1.369 20.365 19.000 -0.005 0.000 1.307 49 A HN 0.696 nan 8.150 nan 0.000 0.406 50 S N 2.278 117.970 115.700 -0.013 0.000 2.519 50 S HA 0.855 5.325 4.470 0.000 0.000 0.309 50 S C -0.520 174.080 174.600 0.000 0.000 1.100 50 S CA -0.637 57.556 58.200 -0.013 0.000 1.059 50 S CB 1.146 64.345 63.200 -0.002 0.000 1.008 50 S HN 1.863 nan 8.310 nan 0.000 0.478 51 L N -0.236 120.989 121.223 0.004 0.000 2.505 51 L HA 0.757 5.097 4.340 0.000 0.000 0.259 51 L C -0.729 176.172 176.870 0.050 0.000 0.952 51 L CA -1.005 53.849 54.840 0.022 0.000 0.840 51 L CB 2.033 44.102 42.059 0.017 0.000 1.358 51 L HN 0.652 nan 8.230 nan 0.000 0.409 52 T N 0.007 114.592 114.554 0.052 0.000 2.776 52 T HA 0.300 4.650 4.350 0.000 0.000 0.292 52 T C 1.242 175.983 174.700 0.069 0.000 0.921 52 T CA -0.515 61.628 62.100 0.071 0.000 1.038 52 T CB 0.493 69.394 68.868 0.056 0.000 0.910 52 T HN 0.518 nan 8.240 nan 0.000 0.536 53 I N 2.905 123.543 120.570 0.112 0.000 2.185 53 I HA -0.231 3.939 4.170 0.000 0.000 0.246 53 I C 2.753 178.887 176.117 0.029 0.000 1.088 53 I CA 1.730 63.091 61.300 0.101 0.000 1.347 53 I CB -1.184 36.930 38.000 0.190 0.000 1.041 53 I HN 0.845 nan 8.210 nan 0.000 0.415 54 A N 0.932 123.773 122.820 0.036 0.000 1.906 54 A HA -0.285 4.035 4.320 0.000 0.000 0.222 54 A C 1.064 178.635 177.584 -0.022 0.000 1.282 54 A CA 2.540 54.582 52.037 0.008 0.000 0.675 54 A CB -1.543 17.476 19.000 0.032 0.000 0.838 54 A HN 0.690 nan 8.150 nan 0.000 0.469 55 N N -0.625 118.067 118.700 -0.013 0.000 2.621 55 N HA 0.548 5.288 4.740 0.000 0.000 0.237 55 N C -0.639 174.850 175.510 -0.035 0.000 0.997 55 N CA -0.218 52.814 53.050 -0.029 0.000 0.918 55 N CB 0.912 39.391 38.487 -0.014 0.000 1.122 55 N HN 0.691 nan 8.380 nan 0.000 0.510 56 I N -2.699 117.831 120.570 -0.067 0.000 2.865 56 I HA 0.504 4.674 4.170 0.000 0.000 0.302 56 I C 0.014 176.085 176.117 -0.077 0.000 1.140 56 I CA -0.992 60.271 61.300 -0.061 0.000 1.021 56 I CB 2.127 40.090 38.000 -0.061 0.000 1.233 56 I HN 0.050 nan 8.210 nan 0.000 0.427 57 D N 2.753 123.124 120.400 -0.048 0.000 2.558 57 D HA -0.268 4.372 4.640 0.000 0.000 0.190 57 D C 1.514 177.776 176.300 -0.063 0.000 1.047 57 D CA 2.219 56.195 54.000 -0.041 0.000 0.880 57 D CB -0.555 40.234 40.800 -0.018 0.000 0.926 57 D HN 0.687 nan 8.370 nan 0.000 0.465 58 S N 0.558 116.196 115.700 -0.102 0.000 2.407 58 S HA -0.090 4.380 4.470 0.000 0.000 0.192 58 S C 2.166 176.644 174.600 -0.204 0.000 1.169 58 S CA 0.671 58.780 58.200 -0.152 0.000 1.496 58 S CB -0.830 62.228 63.200 -0.236 0.000 0.918 58 S HN 0.253 nan 8.310 nan 0.000 0.388 59 V N 2.716 122.402 119.914 -0.381 0.000 2.277 59 V HA -0.336 3.784 4.120 0.000 0.000 0.261 59 V C 2.544 178.543 176.094 -0.158 0.000 1.091 59 V CA 3.142 65.240 62.300 -0.336 0.000 1.090 59 V CB -1.438 30.156 31.823 -0.381 0.000 0.704 59 V HN 0.808 nan 8.190 nan 0.000 0.455 60 S N -0.139 115.487 115.700 -0.122 0.000 2.387 60 S HA -0.289 4.181 4.470 0.000 0.000 0.230 60 S C 2.042 176.612 174.600 -0.050 0.000 1.035 60 S CA 2.764 60.920 58.200 -0.073 0.000 1.014 60 S CB -1.404 61.759 63.200 -0.063 0.000 0.836 60 S HN 1.048 nan 8.310 nan 0.000 0.466 61 T N 0.533 115.062 114.554 -0.042 0.000 2.851 61 T HA 0.143 4.493 4.350 0.000 0.000 0.262 61 T C 1.762 176.497 174.700 0.058 0.000 1.043 61 T CA 0.993 63.095 62.100 0.003 0.000 1.140 61 T CB -0.751 68.122 68.868 0.010 0.000 0.872 61 T HN 0.311 nan 8.240 nan 0.000 0.446 62 L N 2.380 123.620 121.223 0.029 0.000 2.131 62 L HA 0.041 4.381 4.340 0.000 0.000 0.210 62 L C 2.994 179.953 176.870 0.147 0.000 1.092 62 L CA 1.803 56.688 54.840 0.075 0.000 0.759 62 L CB -1.045 41.016 42.059 0.002 0.000 0.903 62 L HN 0.597 nan 8.230 nan 0.000 0.435 63 T N -5.361 109.252 114.554 0.097 0.000 3.065 63 T HA -0.068 4.282 4.350 0.000 0.000 0.252 63 T C 1.833 176.645 174.700 0.186 0.000 1.099 63 T CA 0.666 62.863 62.100 0.161 0.000 1.063 63 T CB -0.732 68.161 68.868 0.042 0.000 0.948 63 T HN 0.418 nan 8.240 nan 0.000 0.506 64 T N 0.030 114.628 114.554 0.073 0.000 2.795 64 T HA -0.196 4.154 4.350 0.000 0.000 0.266 64 T C 0.940 175.404 174.700 -0.394 0.000 1.056 64 T CA 1.213 63.210 62.100 -0.171 0.000 1.141 64 T CB -0.955 67.754 68.868 -0.267 0.000 0.840 64 T HN 0.512 nan 8.240 nan 0.000 0.493 65 F N 0.018 119.972 119.950 0.007 0.000 2.683 65 F HA 0.472 4.999 4.527 0.000 0.000 0.306 65 F C -0.183 175.333 175.800 -0.473 0.000 1.102 65 F CA -1.428 56.431 58.000 -0.236 0.000 1.244 65 F CB 0.439 39.231 39.000 -0.347 0.000 1.029 65 F HN 0.092 nan 8.300 nan 0.000 0.545 66 Y N -0.711 119.644 120.300 0.093 0.000 2.562 66 Y HA 0.484 5.034 4.550 0.000 0.000 0.343 66 Y C 1.214 177.089 175.900 -0.041 0.000 1.025 66 Y CA -1.627 56.505 58.100 0.054 0.000 1.082 66 Y CB 1.175 39.670 38.460 0.059 0.000 1.264 66 Y HN -0.238 nan 8.280 nan 0.000 0.478 67 R N -0.100 120.431 120.500 0.052 0.000 2.173 67 R HA 0.126 4.466 4.340 0.000 0.000 0.208 67 R C -0.482 175.540 176.300 -0.464 0.000 1.035 67 R CA 0.596 56.557 56.100 -0.230 0.000 1.004 67 R CB 0.176 30.287 30.300 -0.315 0.000 0.917 67 R HN 0.580 nan 8.270 nan 0.000 0.462 68 H N -0.649 118.452 119.070 0.051 0.000 2.768 68 H HA 0.664 5.220 4.556 0.000 0.000 0.371 68 H C -0.966 174.233 175.328 -0.215 0.000 1.151 68 H CA -0.895 55.093 56.048 -0.101 0.000 1.165 68 H CB 2.380 32.023 29.762 -0.198 0.000 1.722 68 H HN 0.116 nan 8.280 nan 0.000 0.543 69 A N 1.696 124.491 122.820 -0.041 0.000 2.547 69 A HA 0.498 4.818 4.320 0.000 0.000 0.300 69 A C -0.956 176.592 177.584 -0.062 0.000 1.061 69 A CA -0.637 51.344 52.037 -0.094 0.000 0.808 69 A CB 0.874 19.826 19.000 -0.081 0.000 1.304 69 A HN 0.598 nan 8.150 nan 0.000 0.393 70 S N 1.075 116.732 115.700 -0.071 0.000 2.798 70 S HA 0.862 5.332 4.470 0.000 0.000 0.312 70 S C -0.529 174.047 174.600 -0.039 0.000 1.122 70 S CA -0.844 57.318 58.200 -0.063 0.000 0.949 70 S CB 1.119 64.275 63.200 -0.074 0.000 1.235 70 S HN 0.684 nan 8.310 nan 0.000 0.552 71 L N 1.896 123.097 121.223 -0.037 0.000 2.280 71 L HA 0.412 4.752 4.340 0.000 0.000 0.287 71 L C 1.001 177.859 176.870 -0.020 0.000 1.023 71 L CA -0.398 54.435 54.840 -0.011 0.000 0.819 71 L CB 1.129 43.178 42.059 -0.015 0.000 1.212 71 L HN 0.693 nan 8.230 nan 0.000 0.420 72 E N 1.380 121.579 120.200 -0.002 0.000 2.158 72 E HA -0.011 4.339 4.350 0.000 0.000 0.191 72 E C 0.228 176.830 176.600 0.004 0.000 0.982 72 E CA 0.544 56.944 56.400 -0.001 0.000 0.823 72 E CB 0.439 30.145 29.700 0.010 0.000 0.766 72 E HN 0.680 nan 8.360 nan 0.000 0.468 73 S N -0.388 115.319 115.700 0.011 0.000 2.537 73 S HA 0.596 5.066 4.470 0.000 0.000 0.271 73 S C -1.181 173.415 174.600 -0.006 0.000 1.148 73 S CA -1.078 57.150 58.200 0.046 0.000 0.868 73 S CB 2.114 65.403 63.200 0.149 0.000 1.115 73 S HN 0.040 nan 8.310 nan 0.000 0.461 74 L N 1.387 122.622 121.223 0.021 0.000 2.545 74 L HA 0.958 5.298 4.340 0.000 0.000 0.258 74 L C -2.207 174.709 176.870 0.076 0.000 0.942 74 L CA -0.063 54.706 54.840 -0.119 0.000 0.855 74 L CB 1.644 43.576 42.059 -0.211 0.000 1.374 74 L HN 1.201 nan 8.230 nan 0.000 0.411 75 W N 3.308 124.635 121.300 0.045 0.000 2.989 75 W HA 0.779 5.439 4.660 0.000 0.000 0.344 75 W C -2.158 174.574 176.519 0.355 0.000 1.233 75 W CA -1.134 56.347 57.345 0.228 0.000 1.187 75 W CB 0.553 30.059 29.460 0.076 0.000 1.443 75 W HN 0.376 nan 8.180 nan 0.000 0.573 76 V N 1.866 122.156 119.914 0.627 0.000 2.581 76 V HA 0.799 4.919 4.120 0.000 0.000 0.303 76 V C -0.510 175.766 176.094 0.302 0.000 1.041 76 V CA -0.799 61.683 62.300 0.303 0.000 0.907 76 V CB 1.534 33.406 31.823 0.080 0.000 0.994 76 V HN 0.596 nan 8.190 nan 0.000 0.442 77 T N 4.744 119.402 114.554 0.172 0.000 2.881 77 T HA 0.608 4.958 4.350 0.000 0.000 0.291 77 T C -0.425 174.153 174.700 -0.203 0.000 0.990 77 T CA -0.181 61.915 62.100 -0.007 0.000 0.976 77 T CB 1.127 70.024 68.868 0.048 0.000 0.970 77 T HN 0.427 nan 8.240 nan 0.000 0.438 78 I N 3.891 124.283 120.570 -0.296 0.000 2.297 78 I HA 0.267 4.437 4.170 0.000 0.000 0.291 78 I C -0.358 175.571 176.117 -0.312 0.000 1.033 78 I CA -0.749 60.422 61.300 -0.216 0.000 1.253 78 I CB 0.380 38.271 38.000 -0.181 0.000 1.396 78 I HN 0.648 nan 8.210 nan 0.000 0.476 79 H N 6.459 125.485 119.070 -0.074 0.000 2.641 79 H HA 0.332 4.888 4.556 0.000 0.000 0.295 79 H C -2.449 172.847 175.328 -0.054 0.000 1.070 79 H CA -2.327 53.685 56.048 -0.061 0.000 1.257 79 H CB 0.260 29.983 29.762 -0.065 0.000 1.393 79 H HN 0.321 nan 8.280 nan 0.000 0.464 80 P HA -0.004 nan 4.420 nan 0.000 0.268 80 P C 0.345 177.675 177.300 0.050 0.000 1.204 80 P CA 0.070 63.190 63.100 0.034 0.000 0.768 80 P CB 0.976 32.685 31.700 0.016 0.000 0.842 81 T N 1.595 116.180 114.554 0.052 0.000 2.910 81 T HA 0.278 4.628 4.350 0.000 0.000 0.279 81 T C 1.429 176.166 174.700 0.063 0.000 0.989 81 T CA -0.880 61.254 62.100 0.056 0.000 0.968 81 T CB 0.264 69.168 68.868 0.061 0.000 1.135 81 T HN 0.368 nan 8.240 nan 0.000 0.562 82 L N 0.528 121.789 121.223 0.063 0.000 2.549 82 L HA 0.024 4.364 4.340 0.000 0.000 0.230 82 L C 1.665 178.592 176.870 0.094 0.000 1.162 82 L CA 1.015 55.895 54.840 0.066 0.000 0.834 82 L CB -0.349 41.745 42.059 0.059 0.000 0.947 82 L HN 0.426 nan 8.230 nan 0.000 0.452 83 Q N 0.747 120.615 119.800 0.114 0.000 2.391 83 Q HA 0.183 4.523 4.340 0.000 0.000 0.211 83 Q C 2.485 178.620 176.000 0.224 0.000 0.908 83 Q CA 1.063 56.983 55.803 0.194 0.000 0.920 83 Q CB 0.163 28.985 28.738 0.139 0.000 1.056 83 Q HN 0.645 nan 8.270 nan 0.000 0.523 84 A N 2.940 125.843 122.820 0.137 0.000 1.903 84 A HA -0.172 4.148 4.320 0.000 0.000 0.219 84 A C -0.252 177.391 177.584 0.099 0.000 1.191 84 A CA 1.823 53.929 52.037 0.116 0.000 0.638 84 A CB -1.596 17.447 19.000 0.070 0.000 0.823 84 A HN 0.284 nan 8.150 nan 0.000 0.451 85 P HA -0.165 nan 4.420 nan 0.000 0.215 85 P C 1.523 178.819 177.300 -0.007 0.000 1.157 85 P CA 2.138 65.257 63.100 0.030 0.000 0.868 85 P CB -0.218 31.497 31.700 0.024 0.000 0.788 86 A N -1.361 121.454 122.820 -0.007 0.000 2.067 86 A HA 0.031 4.351 4.320 0.000 0.000 0.217 86 A C 0.786 178.085 177.584 -0.475 0.000 1.156 86 A CA 0.724 52.637 52.037 -0.207 0.000 0.683 86 A CB -0.880 18.018 19.000 -0.170 0.000 0.808 86 A HN 0.165 nan 8.150 nan 0.000 0.455 87 F N -0.209 119.751 119.950 0.016 0.000 2.691 87 F HA 0.362 4.889 4.527 0.000 0.000 0.371 87 F C -2.767 173.044 175.800 0.018 0.000 1.159 87 F CA -2.683 55.327 58.000 0.017 0.000 1.174 87 F CB 1.326 40.337 39.000 0.019 0.000 1.419 87 F HN -0.099 nan 8.300 nan 0.000 0.514 88 P HA 0.099 nan 4.420 nan 0.000 0.264 88 P C -0.348 177.016 177.300 0.106 0.000 1.193 88 P CA 0.446 63.599 63.100 0.088 0.000 0.763 88 P CB 0.769 32.497 31.700 0.045 0.000 0.810 89 T N 2.126 116.734 114.554 0.091 0.000 2.876 89 T HA 0.391 4.741 4.350 0.000 0.000 0.289 89 T C -0.326 174.417 174.700 0.071 0.000 1.014 89 T CA -0.515 61.634 62.100 0.081 0.000 0.986 89 T CB 1.091 70.005 68.868 0.078 0.000 1.021 89 T HN 0.108 nan 8.240 nan 0.000 0.458 90 T N 2.547 117.137 114.554 0.060 0.000 2.806 90 T HA 0.553 4.903 4.350 0.000 0.000 0.290 90 T C -0.336 174.402 174.700 0.063 0.000 0.966 90 T CA -0.441 61.693 62.100 0.056 0.000 1.060 90 T CB 0.602 69.489 68.868 0.031 0.000 0.927 90 T HN 0.356 nan 8.240 nan 0.000 0.485 91 V N 2.621 122.593 119.914 0.097 0.000 2.525 91 V HA 0.694 4.814 4.120 0.000 0.000 0.299 91 V C 0.527 176.696 176.094 0.125 0.000 1.034 91 V CA -0.996 61.372 62.300 0.114 0.000 0.863 91 V CB 1.937 33.846 31.823 0.143 0.000 0.999 91 V HN 1.012 nan 8.190 nan 0.000 0.423 92 G N 3.082 111.916 108.800 0.056 0.000 2.356 92 G HA2 0.668 4.628 3.960 0.000 0.000 0.322 92 G HA3 0.668 4.628 3.960 0.000 0.000 0.322 92 G C -1.089 173.828 174.900 0.030 0.000 1.125 92 G CA -0.452 44.657 45.100 0.015 0.000 0.885 92 G HN 0.591 nan 8.290 nan 0.000 0.467 93 V N 0.523 120.460 119.914 0.038 0.000 2.971 93 V HA 0.738 4.858 4.120 0.000 0.000 0.309 93 V C -0.665 175.401 176.094 -0.046 0.000 1.130 93 V CA -0.746 61.551 62.300 -0.005 0.000 0.964 93 V CB 1.856 33.735 31.823 0.094 0.000 1.029 93 V HN 1.064 nan 8.190 nan 0.000 0.427 94 C N 3.792 123.001 119.300 -0.151 0.000 3.218 94 C HA 0.509 4.969 4.460 0.000 0.000 0.420 94 C C -2.031 172.893 174.990 -0.109 0.000 0.987 94 C CA -0.889 58.083 59.018 -0.077 0.000 1.196 94 C CB 0.480 28.214 27.740 -0.010 0.000 1.576 94 C HN 0.965 nan 8.230 nan 0.000 0.594 95 W N 5.125 126.464 121.300 0.064 0.000 2.361 95 W HA 0.623 5.283 4.660 0.000 0.000 0.309 95 W C 0.198 176.753 176.519 0.061 0.000 1.122 95 W CA -0.300 57.082 57.345 0.062 0.000 1.208 95 W CB 1.719 31.219 29.460 0.067 0.000 1.246 95 W HN 0.755 nan 8.180 nan 0.000 0.490 96 V N 1.656 121.766 119.914 0.326 0.000 3.147 96 V HA 0.640 4.760 4.120 0.000 0.000 0.306 96 V C -2.920 173.280 176.094 0.177 0.000 1.209 96 V CA -3.512 58.912 62.300 0.206 0.000 1.023 96 V CB 1.809 33.714 31.823 0.138 0.000 1.059 96 V HN 0.225 nan 8.190 nan 0.000 0.435 97 P HA 0.305 nan 4.420 nan 0.000 0.268 97 P C 0.914 178.272 177.300 0.096 0.000 1.205 97 P CA 0.739 63.901 63.100 0.102 0.000 0.771 97 P CB 1.155 32.903 31.700 0.080 0.000 0.858 98 A N 3.804 126.680 122.820 0.093 0.000 1.915 98 A HA -0.263 4.057 4.320 0.000 0.000 0.220 98 A C 1.729 179.354 177.584 0.067 0.000 1.198 98 A CA 2.007 54.093 52.037 0.082 0.000 0.647 98 A CB -1.281 17.767 19.000 0.080 0.000 0.825 98 A HN 0.676 nan 8.150 nan 0.000 0.456 99 Q N 0.500 120.338 119.800 0.064 0.000 2.373 99 Q HA 0.127 4.467 4.340 0.000 0.000 0.206 99 Q C 0.175 176.204 176.000 0.048 0.000 0.942 99 Q CA 0.794 56.628 55.803 0.052 0.000 0.953 99 Q CB -0.888 27.880 28.738 0.049 0.000 1.022 99 Q HN 0.387 nan 8.270 nan 0.000 0.502 100 S N 3.524 119.258 115.700 0.056 0.000 2.448 100 S HA 0.244 4.714 4.470 0.000 0.000 0.279 100 S C -1.615 173.012 174.600 0.044 0.000 1.195 100 S CA -1.301 56.931 58.200 0.053 0.000 1.051 100 S CB 0.930 64.170 63.200 0.066 0.000 0.948 100 S HN 0.234 nan 8.310 nan 0.000 0.493 101 P HA -0.015 nan 4.420 nan 0.000 0.242 101 P C 0.021 177.338 177.300 0.028 0.000 1.198 101 P CA 0.173 63.291 63.100 0.029 0.000 0.756 101 P CB -0.396 31.319 31.700 0.025 0.000 0.911 102 V N -0.334 119.600 119.914 0.033 0.000 2.715 102 V HA 0.244 4.364 4.120 0.000 0.000 0.299 102 V C 0.919 177.026 176.094 0.022 0.000 1.054 102 V CA -0.029 62.289 62.300 0.029 0.000 1.077 102 V CB 0.473 32.319 31.823 0.038 0.000 0.972 102 V HN 0.102 nan 8.190 nan 0.000 0.484 103 T N 3.435 117.998 114.554 0.015 0.000 2.885 103 T HA 0.473 4.823 4.350 0.000 0.000 0.285 103 T C -1.876 172.826 174.700 0.003 0.000 1.019 103 T CA -2.006 60.100 62.100 0.009 0.000 1.010 103 T CB 1.948 70.821 68.868 0.008 0.000 1.022 103 T HN 0.491 nan 8.240 nan 0.000 0.466 104 P HA -0.124 nan 4.420 nan 0.000 0.218 104 P C 1.304 178.599 177.300 -0.008 0.000 1.150 104 P CA 1.480 64.575 63.100 -0.010 0.000 0.841 104 P CB -0.059 31.634 31.700 -0.011 0.000 0.784 105 T N -1.533 113.019 114.554 -0.003 0.000 2.929 105 T HA -0.150 4.200 4.350 0.000 0.000 0.271 105 T C 1.234 175.932 174.700 -0.003 0.000 1.085 105 T CA 1.167 63.266 62.100 -0.003 0.000 1.125 105 T CB -0.515 68.353 68.868 0.000 0.000 0.874 105 T HN 0.391 nan 8.240 nan 0.000 0.494 106 Q N -0.368 119.432 119.800 -0.000 0.000 2.188 106 Q HA 0.414 4.754 4.340 0.000 0.000 0.212 106 Q C 1.499 177.499 176.000 0.001 0.000 0.846 106 Q CA -0.244 55.561 55.803 0.003 0.000 0.989 106 Q CB -0.051 28.693 28.738 0.010 0.000 1.114 106 Q HN 0.461 nan 8.270 nan 0.000 0.488 107 I N 0.597 121.162 120.570 -0.009 0.000 2.315 107 I HA -0.306 3.864 4.170 0.000 0.000 0.251 107 I C 1.843 177.947 176.117 -0.023 0.000 1.125 107 I CA 1.682 62.973 61.300 -0.016 0.000 1.392 107 I CB -0.337 37.644 38.000 -0.031 0.000 1.065 107 I HN 0.333 nan 8.210 nan 0.000 0.424 108 T N -1.413 113.124 114.554 -0.028 0.000 3.014 108 T HA -0.034 4.316 4.350 0.000 0.000 0.263 108 T C 1.634 176.327 174.700 -0.012 0.000 1.078 108 T CA 0.480 62.560 62.100 -0.034 0.000 1.135 108 T CB -0.151 68.693 68.868 -0.040 0.000 0.895 108 T HN 0.346 nan 8.240 nan 0.000 0.480 109 K N 1.311 121.712 120.400 0.003 0.000 2.459 109 K HA 0.119 4.439 4.320 0.000 0.000 0.193 109 K C 0.239 176.863 176.600 0.039 0.000 1.030 109 K CA 0.353 56.651 56.287 0.018 0.000 1.026 109 K CB 0.132 32.642 32.500 0.016 0.000 0.809 109 K HN 0.262 nan 8.250 nan 0.000 0.504 110 T N 0.392 114.970 114.554 0.041 0.000 2.907 110 T HA 0.051 4.401 4.350 0.000 0.000 0.284 110 T C 0.391 175.156 174.700 0.108 0.000 1.004 110 T CA -0.578 61.569 62.100 0.078 0.000 1.063 110 T CB 0.973 69.881 68.868 0.067 0.000 0.992 110 T HN 0.056 nan 8.240 nan 0.000 0.483 111 Y N 3.310 123.621 120.300 0.018 0.000 1.979 111 Y HA -0.188 4.362 4.550 0.000 0.000 0.262 111 Y C 2.446 178.361 175.900 0.025 0.000 1.142 111 Y CA 2.469 60.582 58.100 0.021 0.000 1.096 111 Y CB -1.015 37.461 38.460 0.027 0.000 0.958 111 Y HN 0.750 nan 8.280 nan 0.000 0.484 112 G N -0.339 108.414 108.800 -0.078 0.000 2.448 112 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 112 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 112 G C 1.020 175.863 174.900 -0.095 0.000 1.127 112 G CA 0.459 45.463 45.100 -0.160 0.000 0.766 112 G HN 0.791 nan 8.290 nan 0.000 0.552 113 G N -0.335 108.439 108.800 -0.043 0.000 2.281 113 G HA2 0.249 4.209 3.960 0.000 0.000 0.236 113 G HA3 0.249 4.209 3.960 0.000 0.000 0.236 113 G C -0.248 174.582 174.900 -0.116 0.000 1.053 113 G CA 0.085 45.152 45.100 -0.056 0.000 0.874 113 G HN 0.468 nan 8.290 nan 0.000 0.450 114 Q N 0.156 119.870 119.800 -0.144 0.000 2.359 114 Q HA 0.556 4.896 4.340 0.000 0.000 0.274 114 Q C -1.196 174.478 176.000 -0.544 0.000 1.074 114 Q CA -0.892 54.703 55.803 -0.347 0.000 0.810 114 Q CB 2.516 31.089 28.738 -0.275 0.000 1.342 114 Q HN 0.440 nan 8.270 nan 0.000 0.427 115 I N 1.967 122.073 120.570 -0.772 0.000 2.509 115 I HA 0.507 4.677 4.170 0.000 0.000 0.293 115 I C -1.377 174.232 176.117 -0.848 0.000 1.020 115 I CA -0.305 60.635 61.300 -0.600 0.000 1.088 115 I CB 1.361 39.196 38.000 -0.274 0.000 1.267 115 I HN 0.440 nan 8.210 nan 0.000 0.430 116 F N 4.482 124.419 119.950 -0.020 0.000 2.576 116 F HA 0.503 5.030 4.527 0.000 0.000 0.313 116 F C -0.233 175.561 175.800 -0.010 0.000 1.078 116 F CA -0.854 57.136 58.000 -0.017 0.000 0.921 116 F CB 1.521 40.509 39.000 -0.020 0.000 1.232 116 F HN 0.310 nan 8.300 nan 0.000 0.459 117 C N 5.232 124.639 119.300 0.179 0.000 2.239 117 C HA 0.674 5.134 4.460 0.000 0.000 0.325 117 C C -0.349 174.699 174.990 0.098 0.000 1.231 117 C CA -0.676 58.405 59.018 0.105 0.000 1.652 117 C CB -1.350 26.428 27.740 0.063 0.000 2.284 117 C HN 0.526 nan 8.230 nan 0.000 0.499 118 I N 6.908 127.527 120.570 0.083 0.000 2.371 118 I HA 0.489 4.659 4.170 0.000 0.000 0.290 118 I C 1.210 177.358 176.117 0.052 0.000 1.028 118 I CA 1.005 62.340 61.300 0.057 0.000 1.345 118 I CB -0.046 37.982 38.000 0.048 0.000 1.407 118 I HN 1.111 nan 8.210 nan 0.000 0.501 119 G N 4.846 113.669 108.800 0.038 0.000 2.697 119 G HA2 0.082 4.042 3.960 0.000 0.000 0.240 119 G HA3 0.082 4.042 3.960 0.000 0.000 0.240 119 G C 0.699 175.615 174.900 0.026 0.000 1.346 119 G CA 0.083 45.203 45.100 0.033 0.000 0.887 119 G HN 1.630 nan 8.290 nan 0.000 0.569 120 G N -2.086 106.722 108.800 0.014 0.000 2.347 120 G HA2 0.268 4.228 3.960 0.000 0.000 0.247 120 G HA3 0.268 4.228 3.960 0.000 0.000 0.247 120 G C 1.028 175.926 174.900 -0.004 0.000 1.037 120 G CA 1.815 46.914 45.100 -0.002 0.000 0.622 120 G HN 2.802 nan 8.290 nan 0.000 0.521 121 A N -0.538 122.284 122.820 0.004 0.000 2.524 121 A HA 0.842 5.162 4.320 0.000 0.000 0.289 121 A C 0.342 177.928 177.584 0.003 0.000 1.248 121 A CA -0.254 51.784 52.037 0.002 0.000 0.712 121 A CB 0.385 19.388 19.000 0.005 0.000 1.312 121 A HN 1.681 nan 8.150 nan 0.000 0.441 122 I N -2.427 118.144 120.570 0.002 0.000 2.813 122 I HA 0.398 4.568 4.170 0.000 0.000 0.287 122 I C 0.406 176.525 176.117 0.003 0.000 1.196 122 I CA 0.250 61.550 61.300 0.001 0.000 1.421 122 I CB 0.127 38.126 38.000 -0.000 0.000 1.365 122 I HN 0.798 nan 8.210 nan 0.000 0.591 123 Q N 4.372 124.172 119.800 -0.000 0.000 2.407 123 Q HA -0.220 4.120 4.340 0.000 0.000 0.367 123 Q C 0.125 176.125 176.000 0.001 0.000 1.337 123 Q CA 1.404 57.206 55.803 -0.003 0.000 1.105 123 Q CB -1.175 27.561 28.738 -0.003 0.000 1.242 123 Q HN 1.213 nan 8.270 nan 0.000 0.311 124 T N -1.920 112.634 114.554 -0.000 0.000 3.328 124 T HA 0.254 4.604 4.350 0.000 0.000 0.297 124 T C 0.819 175.516 174.700 -0.005 0.000 0.882 124 T CA 0.320 62.422 62.100 0.004 0.000 0.906 124 T CB -0.230 68.648 68.868 0.017 0.000 1.210 124 T HN 0.324 nan 8.240 nan 0.000 0.631 125 L N 1.410 122.628 121.223 -0.008 0.000 2.640 125 L HA 0.407 4.747 4.340 0.000 0.000 0.230 125 L C 0.458 177.314 176.870 -0.023 0.000 1.123 125 L CA -0.276 54.559 54.840 -0.008 0.000 0.900 125 L CB 0.173 42.234 42.059 0.004 0.000 1.146 125 L HN 0.112 nan 8.230 nan 0.000 0.484 126 S N 1.194 116.872 115.700 -0.037 0.000 2.549 126 S HA 0.196 4.666 4.470 0.000 0.000 0.279 126 S C -2.179 172.367 174.600 -0.089 0.000 1.321 126 S CA -0.871 57.297 58.200 -0.052 0.000 1.054 126 S CB 0.572 63.740 63.200 -0.054 0.000 0.899 126 S HN -0.051 nan 8.310 nan 0.000 0.497 127 P HA 0.054 nan 4.420 nan 0.000 0.260 127 P C -0.737 176.437 177.300 -0.211 0.000 1.185 127 P CA -0.180 62.809 63.100 -0.184 0.000 0.763 127 P CB 0.260 31.856 31.700 -0.174 0.000 0.776 128 L N 6.076 127.144 121.223 -0.258 0.000 2.312 128 L HA 0.469 4.809 4.340 0.000 0.000 0.281 128 L C -0.459 176.258 176.870 -0.254 0.000 1.070 128 L CA -0.147 54.524 54.840 -0.282 0.000 0.805 128 L CB 0.463 42.280 42.059 -0.404 0.000 1.174 128 L HN 0.275 nan 8.230 nan 0.000 0.434 129 I N 4.850 125.298 120.570 -0.203 0.000 2.498 129 I HA 0.373 4.543 4.170 0.000 0.000 0.290 129 I C -0.998 175.095 176.117 -0.039 0.000 1.032 129 I CA -0.819 60.421 61.300 -0.101 0.000 1.073 129 I CB 2.161 40.059 38.000 -0.171 0.000 1.251 129 I HN 0.271 nan 8.210 nan 0.000 0.426 130 V N 7.134 127.116 119.914 0.113 0.000 2.320 130 V HA 0.312 4.432 4.120 0.000 0.000 0.268 130 V C 0.083 176.437 176.094 0.434 0.000 1.021 130 V CA -0.516 61.915 62.300 0.217 0.000 0.813 130 V CB 0.729 32.681 31.823 0.214 0.000 1.054 130 V HN 0.660 nan 8.190 nan 0.000 0.444 131 K N 3.658 124.217 120.400 0.265 0.000 2.527 131 K HA 0.055 4.375 4.320 0.000 0.000 0.278 131 K C 0.155 176.822 176.600 0.112 0.000 0.981 131 K CA 0.273 56.703 56.287 0.239 0.000 1.009 131 K CB 0.403 32.940 32.500 0.061 0.000 0.895 131 K HN 0.753 nan 8.250 nan 0.000 0.493 132 C N 5.816 124.963 119.300 -0.256 0.000 2.527 132 C HA 0.305 4.765 4.460 0.000 0.000 0.396 132 C C -1.972 172.739 174.990 -0.466 0.000 1.289 132 C CA -1.851 56.530 59.018 -1.060 0.000 2.047 132 C CB -0.123 26.507 27.740 -1.849 0.000 2.568 132 C HN 0.585 nan 8.230 nan 0.000 0.573 133 P HA 0.087 nan 4.420 nan 0.000 0.225 133 P C 0.874 178.089 177.300 -0.141 0.000 1.830 133 P CA -0.081 62.936 63.100 -0.138 0.000 1.051 133 P CB 0.123 31.804 31.700 -0.032 0.000 1.929 134 L N 1.459 122.581 121.223 -0.169 0.000 2.187 134 L HA -0.167 4.173 4.340 0.000 0.000 0.213 134 L C 1.936 178.760 176.870 -0.078 0.000 1.100 134 L CA 1.790 56.550 54.840 -0.133 0.000 0.765 134 L CB -2.056 39.930 42.059 -0.122 0.000 0.904 134 L HN 0.185 nan 8.230 nan 0.000 0.437 135 E N 0.742 120.906 120.200 -0.059 0.000 2.147 135 E HA -0.221 4.129 4.350 0.000 0.000 0.199 135 E C 1.554 178.140 176.600 -0.022 0.000 1.005 135 E CA 1.493 57.872 56.400 -0.034 0.000 0.810 135 E CB -0.327 29.360 29.700 -0.022 0.000 0.736 135 E HN 0.706 nan 8.360 nan 0.000 0.460 136 M N -1.767 117.822 119.600 -0.017 0.000 2.959 136 M HA 0.435 4.915 4.480 0.000 0.000 0.337 136 M C -0.514 175.788 176.300 0.003 0.000 1.220 136 M CA -0.085 55.216 55.300 0.002 0.000 0.893 136 M CB 0.681 33.297 32.600 0.027 0.000 1.322 136 M HN -0.170 nan 8.290 nan 0.000 0.519 137 M N 0.617 120.205 119.600 -0.021 0.000 3.079 137 M HA 0.412 4.892 4.480 0.000 0.000 0.277 137 M C -1.321 174.954 176.300 -0.043 0.000 1.317 137 M CA -0.426 54.861 55.300 -0.021 0.000 0.793 137 M CB 2.244 34.815 32.600 -0.047 0.000 1.690 137 M HN 0.219 nan 8.290 nan 0.000 0.451 138 Q N 3.021 122.792 119.800 -0.049 0.000 2.466 138 Q HA 0.324 4.664 4.340 0.000 0.000 0.242 138 Q C -2.083 173.832 176.000 -0.140 0.000 1.046 138 Q CA -1.809 53.930 55.803 -0.107 0.000 0.841 138 Q CB 0.785 29.473 28.738 -0.083 0.000 1.193 138 Q HN 0.180 nan 8.270 nan 0.000 0.508 139 P HA -0.194 nan 4.420 nan 0.000 0.215 139 P C -0.432 176.778 177.300 -0.150 0.000 1.157 139 P CA 0.869 63.891 63.100 -0.130 0.000 0.868 139 P CB 0.209 31.843 31.700 -0.110 0.000 0.788 140 R N 0.219 120.575 120.500 -0.240 0.000 2.486 140 R HA 0.059 4.399 4.340 0.000 0.000 0.303 140 R C 1.115 177.320 176.300 -0.158 0.000 0.958 140 R CA -0.172 55.786 56.100 -0.237 0.000 1.077 140 R CB 0.354 30.397 30.300 -0.428 0.000 0.921 140 R HN 0.083 nan 8.270 nan 0.000 0.406 141 V N 2.663 122.543 119.914 -0.057 0.000 3.263 141 V HA 0.046 4.166 4.120 0.000 0.000 0.248 141 V C 0.578 176.695 176.094 0.039 0.000 1.145 141 V CA 0.840 63.135 62.300 -0.009 0.000 1.107 141 V CB -0.039 31.769 31.823 -0.025 0.000 0.797 141 V HN 0.589 nan 8.190 nan 0.000 0.467 142 K N 0.592 121.022 120.400 0.050 0.000 2.578 142 K HA 0.521 4.841 4.320 0.000 0.000 0.250 142 K C -1.659 175.027 176.600 0.143 0.000 0.955 142 K CA -0.307 56.023 56.287 0.071 0.000 0.825 142 K CB 2.058 34.570 32.500 0.020 0.000 1.151 142 K HN 0.193 nan 8.250 nan 0.000 0.432 143 D N 0.066 120.587 120.400 0.202 0.000 2.812 143 D HA 0.265 4.905 4.640 0.000 0.000 0.318 143 D C -0.042 176.379 176.300 0.203 0.000 1.234 143 D CA -0.437 53.778 54.000 0.358 0.000 0.989 143 D CB 1.838 42.939 40.800 0.502 0.000 1.442 143 D HN 0.261 nan 8.370 nan 0.000 0.537 144 S N -0.475 115.410 115.700 0.308 0.000 2.660 144 S HA 0.219 4.689 4.470 0.000 0.000 0.228 144 S C 0.166 174.804 174.600 0.063 0.000 0.966 144 S CA 0.219 58.521 58.200 0.169 0.000 0.940 144 S CB -0.533 62.803 63.200 0.225 0.000 0.773 144 S HN 0.330 nan 8.310 nan 0.000 0.535 145 I N 0.324 120.917 120.570 0.038 0.000 2.836 145 I HA 0.186 4.356 4.170 0.000 0.000 0.298 145 I C -1.884 174.166 176.117 -0.111 0.000 1.600 145 I CA -0.628 60.624 61.300 -0.080 0.000 0.972 145 I CB 1.356 39.247 38.000 -0.182 0.000 1.385 145 I HN -0.083 nan 8.210 nan 0.000 0.520 146 Q N 4.272 124.001 119.800 -0.119 0.000 2.256 146 Q HA 0.506 4.846 4.340 0.000 0.000 0.254 146 Q C -1.619 174.302 176.000 -0.132 0.000 0.916 146 Q CA -0.490 55.295 55.803 -0.030 0.000 0.932 146 Q CB 1.291 30.032 28.738 0.004 0.000 1.207 146 Q HN 0.469 nan 8.270 nan 0.000 0.426 147 Y N 0.803 121.116 120.300 0.021 0.000 2.458 147 Y HA 0.240 4.790 4.550 0.000 0.000 0.322 147 Y C 0.603 176.515 175.900 0.021 0.000 1.259 147 Y CA -1.003 57.110 58.100 0.021 0.000 1.302 147 Y CB 0.745 39.218 38.460 0.022 0.000 1.314 147 Y HN 0.491 nan 8.280 nan 0.000 0.509 148 L N -0.994 120.338 121.223 0.180 0.000 3.069 148 L HA 0.367 4.707 4.340 0.000 0.000 0.271 148 L C -0.135 176.798 176.870 0.105 0.000 1.201 148 L CA -0.211 54.696 54.840 0.110 0.000 1.015 148 L CB -0.168 41.931 42.059 0.067 0.000 1.371 148 L HN 0.501 nan 8.230 nan 0.000 0.574 149 D N -1.609 118.867 120.400 0.126 0.000 2.535 149 D HA 0.133 4.773 4.640 0.000 0.000 0.229 149 D C 0.412 176.753 176.300 0.069 0.000 1.238 149 D CA 0.012 54.066 54.000 0.091 0.000 0.824 149 D CB -0.187 40.664 40.800 0.084 0.000 1.045 149 D HN 0.243 nan 8.370 nan 0.000 0.500 150 S N 0.131 115.875 115.700 0.073 0.000 2.589 150 S HA 0.341 4.811 4.470 0.000 0.000 0.265 150 S C -2.490 172.152 174.600 0.070 0.000 1.342 150 S CA -1.082 57.143 58.200 0.043 0.000 1.005 150 S CB 0.271 63.501 63.200 0.050 0.000 0.909 150 S HN -0.107 nan 8.310 nan 0.000 0.555 151 P HA 0.125 nan 4.420 nan 0.000 0.261 151 P C -0.633 176.807 177.300 0.233 0.000 1.183 151 P CA 0.370 63.555 63.100 0.142 0.000 0.761 151 P CB 0.228 31.962 31.700 0.056 0.000 0.785 152 K N 3.784 124.369 120.400 0.309 0.000 2.541 152 K HA 0.443 4.763 4.320 0.000 0.000 0.250 152 K C -1.586 175.145 176.600 0.218 0.000 0.950 152 K CA -0.909 55.512 56.287 0.224 0.000 0.805 152 K CB 0.966 33.549 32.500 0.138 0.000 1.166 152 K HN 0.202 nan 8.250 nan 0.000 0.430 153 L N 4.941 126.198 121.223 0.056 0.000 2.307 153 L HA 0.484 4.824 4.340 0.000 0.000 0.282 153 L C -1.646 175.122 176.870 -0.171 0.000 1.051 153 L CA -0.531 54.153 54.840 -0.261 0.000 0.804 153 L CB 1.123 42.889 42.059 -0.489 0.000 1.197 153 L HN 0.585 nan 8.230 nan 0.000 0.431 154 L N 6.222 127.323 121.223 -0.202 0.000 2.333 154 L HA 0.591 4.931 4.340 0.000 0.000 0.280 154 L C -0.761 176.034 176.870 -0.126 0.000 1.004 154 L CA -0.143 54.630 54.840 -0.113 0.000 0.820 154 L CB 1.646 43.669 42.059 -0.060 0.000 1.247 154 L HN 0.414 nan 8.230 nan 0.000 0.416 155 I N 1.892 122.413 120.570 -0.082 0.000 2.582 155 I HA 0.497 4.667 4.170 0.000 0.000 0.292 155 I C -0.171 175.930 176.117 -0.027 0.000 1.066 155 I CA -0.476 60.788 61.300 -0.060 0.000 1.053 155 I CB 2.054 40.017 38.000 -0.061 0.000 1.241 155 I HN 0.576 nan 8.210 nan 0.000 0.421 156 S N 7.199 122.892 115.700 -0.013 0.000 2.532 156 S HA 0.800 5.270 4.470 0.000 0.000 0.299 156 S C -1.196 173.409 174.600 0.010 0.000 1.105 156 S CA -0.575 57.623 58.200 -0.003 0.000 1.018 156 S CB 1.328 64.523 63.200 -0.008 0.000 1.021 156 S HN 0.344 nan 8.310 nan 0.000 0.483 157 I N 3.751 124.328 120.570 0.012 0.000 2.466 157 I HA 0.385 4.555 4.170 0.000 0.000 0.289 157 I C -0.389 175.739 176.117 0.019 0.000 1.026 157 I CA -0.414 60.898 61.300 0.020 0.000 1.078 157 I CB 1.613 39.626 38.000 0.022 0.000 1.249 157 I HN 0.695 nan 8.210 nan 0.000 0.429 158 T N 5.254 119.823 114.554 0.024 0.000 2.912 158 T HA 0.639 4.989 4.350 0.000 0.000 0.326 158 T C 0.270 174.990 174.700 0.034 0.000 1.080 158 T CA -0.453 61.661 62.100 0.024 0.000 1.000 158 T CB 1.360 70.240 68.868 0.020 0.000 1.008 158 T HN 0.699 nan 8.240 nan 0.000 0.473 159 A N 2.817 125.656 122.820 0.031 0.000 2.287 159 A HA 0.655 4.975 4.320 0.000 0.000 0.273 159 A C 0.433 178.050 177.584 0.055 0.000 1.091 159 A CA -0.579 51.482 52.037 0.040 0.000 0.817 159 A CB 0.339 19.349 19.000 0.018 0.000 1.069 159 A HN 0.618 nan 8.150 nan 0.000 0.492 160 Q N 0.686 120.540 119.800 0.090 0.000 2.361 160 Q HA 0.183 4.523 4.340 0.000 0.000 0.276 160 Q C -1.364 174.689 176.000 0.089 0.000 1.022 160 Q CA -0.882 54.994 55.803 0.121 0.000 0.898 160 Q CB 0.615 29.504 28.738 0.252 0.000 1.246 160 Q HN 0.510 nan 8.270 nan 0.000 0.410 161 P HA -0.145 nan 4.420 nan 0.000 0.214 161 P C -0.185 177.155 177.300 0.066 0.000 1.163 161 P CA 1.347 64.480 63.100 0.055 0.000 0.883 161 P CB -0.170 31.557 31.700 0.046 0.000 0.788 162 T N -1.348 113.267 114.554 0.102 0.000 3.781 162 T HA 0.591 4.941 4.350 0.000 0.000 0.286 162 T C 0.628 175.438 174.700 0.183 0.000 1.277 162 T CA -0.703 61.475 62.100 0.130 0.000 1.136 162 T CB -0.684 68.274 68.868 0.150 0.000 1.202 162 T HN 0.254 nan 8.240 nan 0.000 0.884 163 A N 5.054 127.907 122.820 0.055 0.000 2.547 163 A HA 0.428 4.748 4.320 0.000 0.000 0.233 163 A C -1.392 175.975 177.584 -0.361 0.000 1.067 163 A CA -1.022 50.966 52.037 -0.081 0.000 0.763 163 A CB -0.241 18.710 19.000 -0.081 0.000 1.007 163 A HN 0.648 nan 8.150 nan 0.000 0.506 164 P HA 0.232 nan 4.420 nan 0.000 0.278 164 P C -2.144 174.828 177.300 -0.546 0.000 1.258 164 P CA -1.389 60.874 63.100 -1.396 0.000 0.811 164 P CB 0.509 31.355 31.700 -1.423 0.000 1.063 165 P HA 0.021 nan 4.420 nan 0.000 0.223 165 P C 0.252 177.479 177.300 -0.121 0.000 1.151 165 P CA 1.123 64.127 63.100 -0.161 0.000 0.787 165 P CB 0.314 31.969 31.700 -0.075 0.000 0.788 166 A N -1.064 121.673 122.820 -0.139 0.000 2.581 166 A HA 0.517 4.837 4.320 0.000 0.000 0.290 166 A C -0.590 176.962 177.584 -0.052 0.000 1.119 166 A CA -0.496 51.502 52.037 -0.065 0.000 0.670 166 A CB 0.492 19.481 19.000 -0.018 0.000 1.280 166 A HN -0.083 nan 8.150 nan 0.000 0.425 167 S N 0.885 116.597 115.700 0.021 0.000 2.593 167 S HA 0.189 4.659 4.470 0.000 0.000 0.300 167 S C 1.538 176.165 174.600 0.046 0.000 1.267 167 S CA 0.624 58.861 58.200 0.062 0.000 1.065 167 S CB 0.414 63.725 63.200 0.184 0.000 0.807 167 S HN 1.205 nan 8.310 nan 0.000 0.499 168 T N -1.890 112.684 114.554 0.033 0.000 3.067 168 T HA 0.159 4.509 4.350 0.000 0.000 0.261 168 T C 0.744 175.475 174.700 0.051 0.000 1.110 168 T CA 0.357 62.489 62.100 0.053 0.000 1.113 168 T CB -0.851 68.062 68.868 0.075 0.000 0.917 168 T HN 0.920 nan 8.240 nan 0.000 0.499 169 C N -0.284 119.037 119.300 0.035 0.000 3.307 169 C HA 0.786 5.246 4.460 0.000 0.000 0.333 169 C C -1.487 173.473 174.990 -0.050 0.000 1.291 169 C CA -1.913 57.111 59.018 0.011 0.000 1.273 169 C CB 0.656 28.403 27.740 0.012 0.000 1.580 169 C HN 0.398 nan 8.230 nan 0.000 0.481 170 I N 1.931 122.446 120.570 -0.092 0.000 2.418 170 I HA 0.466 4.636 4.170 0.000 0.000 0.287 170 I C -0.937 175.131 176.117 -0.082 0.000 1.008 170 I CA -0.461 60.669 61.300 -0.283 0.000 1.104 170 I CB 1.545 39.225 38.000 -0.533 0.000 1.264 170 I HN 0.491 nan 8.210 nan 0.000 0.438 171 I N 5.566 126.064 120.570 -0.120 0.000 2.331 171 I HA 0.372 4.542 4.170 0.000 0.000 0.292 171 I C 0.555 176.660 176.117 -0.021 0.000 0.998 171 I CA 0.087 61.376 61.300 -0.018 0.000 1.267 171 I CB 1.630 39.608 38.000 -0.037 0.000 1.386 171 I HN 0.612 nan 8.210 nan 0.000 0.476 172 T N 3.113 117.715 114.554 0.080 0.000 2.906 172 T HA 0.779 5.129 4.350 0.000 0.000 0.295 172 T C -0.892 173.843 174.700 0.057 0.000 1.061 172 T CA -0.796 61.336 62.100 0.053 0.000 1.000 172 T CB 1.678 70.572 68.868 0.044 0.000 1.103 172 T HN 0.163 nan 8.240 nan 0.000 0.486 173 V N 2.714 122.642 119.914 0.022 0.000 2.378 173 V HA 0.601 4.721 4.120 0.000 0.000 0.288 173 V C -0.074 175.898 176.094 -0.204 0.000 1.016 173 V CA -0.361 61.924 62.300 -0.025 0.000 0.840 173 V CB 1.533 33.429 31.823 0.121 0.000 0.994 173 V HN 1.152 nan 8.190 nan 0.000 0.431 174 S N 2.916 118.182 115.700 -0.724 0.000 2.664 174 S HA 1.001 5.471 4.470 0.000 0.000 0.304 174 S C 0.197 173.740 174.600 -1.762 0.000 1.099 174 S CA -0.094 57.383 58.200 -1.206 0.000 1.003 174 S CB 1.975 64.518 63.200 -1.096 0.000 1.092 174 S HN 1.276 nan 8.310 nan 0.000 0.525 175 G N 0.028 107.741 108.800 -1.812 0.000 2.321 175 G HA2 0.430 4.390 3.960 0.000 0.000 0.298 175 G HA3 0.430 4.390 3.960 0.000 0.000 0.298 175 G C -1.169 173.165 174.900 -0.944 0.000 1.385 175 G CA -0.117 44.229 45.100 -1.258 0.000 0.856 175 G HN 0.869 nan 8.290 nan 0.000 0.584 176 T N -1.416 112.962 114.554 -0.294 0.000 2.912 176 T HA 0.786 5.136 4.350 0.000 0.000 0.299 176 T C -0.989 173.753 174.700 0.069 0.000 1.052 176 T CA -0.401 61.674 62.100 -0.042 0.000 0.996 176 T CB 1.366 70.223 68.868 -0.017 0.000 1.070 176 T HN 1.776 nan 8.240 nan 0.000 0.465 177 L N 1.260 122.549 121.223 0.110 0.000 2.371 177 L HA 0.951 5.291 4.340 0.000 0.000 0.262 177 L C -0.012 176.856 176.870 -0.002 0.000 1.006 177 L CA -1.133 53.741 54.840 0.055 0.000 0.818 177 L CB 1.442 43.541 42.059 0.067 0.000 1.354 177 L HN 0.767 nan 8.230 nan 0.000 0.415 178 S N 1.591 117.273 115.700 -0.029 0.000 2.549 178 S HA 0.954 5.424 4.470 0.000 0.000 0.297 178 S C -0.474 174.056 174.600 -0.115 0.000 1.115 178 S CA -0.700 57.469 58.200 -0.052 0.000 1.059 178 S CB 0.976 64.166 63.200 -0.016 0.000 1.046 178 S HN 0.753 nan 8.310 nan 0.000 0.506 179 M N 2.023 121.526 119.600 -0.162 0.000 2.575 179 M HA 0.639 5.119 4.480 0.000 0.000 0.284 179 M C -1.051 175.194 176.300 -0.092 0.000 1.253 179 M CA -0.777 54.373 55.300 -0.251 0.000 0.861 179 M CB 2.335 34.651 32.600 -0.473 0.000 1.733 179 M HN 1.086 nan 8.290 nan 0.000 0.462 180 H N -2.288 116.865 119.070 0.138 0.000 2.902 180 H HA 0.674 5.230 4.556 0.000 0.000 0.297 180 H C -1.246 174.299 175.328 0.361 0.000 1.406 180 H CA -1.259 54.951 56.048 0.270 0.000 1.134 180 H CB 0.596 30.474 29.762 0.194 0.000 1.833 180 H HN 0.749 nan 8.280 nan 0.000 0.527 181 S N 0.664 116.737 115.700 0.622 0.000 3.471 181 S HA -0.087 4.383 4.470 0.000 0.000 0.577 181 S C -2.816 171.952 174.600 0.280 0.000 0.626 181 S CA 0.082 58.539 58.200 0.429 0.000 1.399 181 S CB -1.316 62.217 63.200 0.554 0.000 0.984 181 S HN 0.774 nan 8.310 nan 0.000 0.905 182 P HA 0.178 nan 4.420 nan 0.000 0.271 182 P C -0.102 177.195 177.300 -0.005 0.000 1.220 182 P CA -0.525 62.567 63.100 -0.013 0.000 0.768 182 P CB 0.474 32.157 31.700 -0.029 0.000 0.848 183 L N 5.656 126.852 121.223 -0.045 0.000 2.295 183 L HA 0.259 4.599 4.340 0.000 0.000 0.288 183 L C -0.637 176.229 176.870 -0.008 0.000 1.079 183 L CA -0.594 54.227 54.840 -0.031 0.000 0.830 183 L CB -0.329 41.690 42.059 -0.066 0.000 1.200 183 L HN 0.247 nan 8.230 nan 0.000 0.438 184 I N 5.727 126.297 120.570 0.000 0.000 2.578 184 I HA 0.197 4.367 4.170 0.000 0.000 0.286 184 I C 0.861 176.982 176.117 0.008 0.000 1.126 184 I CA 0.821 62.128 61.300 0.012 0.000 1.380 184 I CB 0.161 38.167 38.000 0.010 0.000 1.408 184 I HN 0.640 nan 8.210 nan 0.000 0.532 185 T N 3.009 117.582 114.554 0.032 0.000 2.626 185 T HA 0.327 4.677 4.350 0.000 0.000 0.299 185 T C -1.592 173.141 174.700 0.055 0.000 1.181 185 T CA -0.683 61.428 62.100 0.019 0.000 1.053 185 T CB 1.281 70.130 68.868 -0.032 0.000 1.566 185 T HN 0.577 nan 8.240 nan 0.000 0.486 186 D N 1.116 121.544 120.400 0.046 0.000 2.256 186 D HA 0.485 5.125 4.640 0.000 0.000 0.250 186 D C -0.413 175.961 176.300 0.124 0.000 1.093 186 D CA 0.027 54.063 54.000 0.060 0.000 0.882 186 D CB 1.149 41.967 40.800 0.030 0.000 1.185 186 D HN 0.635 nan 8.370 nan 0.000 0.437 187 T N 0.256 114.871 114.554 0.100 0.000 2.812 187 T HA 0.584 4.934 4.350 0.000 0.000 0.282 187 T C 0.388 175.122 174.700 0.056 0.000 0.990 187 T CA -0.209 61.956 62.100 0.108 0.000 0.960 187 T CB 1.317 70.205 68.868 0.034 0.000 0.948 187 T HN 0.413 nan 8.240 nan 0.000 0.438 188 S N 1.724 117.463 115.700 0.065 0.000 2.138 188 S HA 0.226 4.696 4.470 0.000 0.000 0.214 188 S C 0.346 174.972 174.600 0.044 0.000 0.829 188 S CA 0.110 58.332 58.200 0.037 0.000 1.385 188 S CB 0.070 63.289 63.200 0.030 0.000 0.905 188 S HN 0.985 nan 8.310 nan 0.000 0.374 189 T N 0.000 114.598 114.554 0.074 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.146 62.100 0.077 0.000 1.349 189 T CB 0.000 68.896 68.868 0.047 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658