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_B 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 E N 1.698 121.888 120.200 -0.017 0.000 2.436 2 E HA 0.432 4.782 4.350 0.000 0.000 0.262 2 E C -0.880 175.707 176.600 -0.022 0.000 1.063 2 E CA 0.191 56.578 56.400 -0.020 0.000 0.944 2 E CB 0.085 29.774 29.700 -0.018 0.000 0.950 2 E HN 0.444 nan 8.360 nan 0.000 0.444 3 I N 0.032 120.586 120.570 -0.027 0.000 2.478 3 I HA 0.172 4.342 4.170 0.000 0.000 0.287 3 I C -0.230 175.867 176.117 -0.033 0.000 1.042 3 I CA -0.678 60.604 61.300 -0.030 0.000 1.067 3 I CB 1.664 39.640 38.000 -0.039 0.000 1.233 3 I HN 0.272 nan 8.210 nan 0.000 0.431 4 D N 4.634 125.018 120.400 -0.026 0.000 2.488 4 D HA 0.019 4.659 4.640 0.000 0.000 0.260 4 D C -0.306 175.972 176.300 -0.037 0.000 1.273 4 D CA 0.743 54.727 54.000 -0.026 0.000 0.912 4 D CB 0.101 40.894 40.800 -0.012 0.000 0.982 4 D HN 0.344 nan 8.370 nan 0.000 0.492 5 K N 1.093 121.462 120.400 -0.052 0.000 2.604 5 K HA 0.187 4.507 4.320 0.000 0.000 0.247 5 K C -0.710 175.836 176.600 -0.090 0.000 0.956 5 K CA -0.546 55.696 56.287 -0.074 0.000 0.896 5 K CB 2.127 34.580 32.500 -0.078 0.000 1.131 5 K HN 0.159 nan 8.250 nan 0.000 0.440 6 E N 4.026 124.165 120.200 -0.102 0.000 2.202 6 E HA 0.500 4.850 4.350 0.000 0.000 0.272 6 E C -1.150 175.370 176.600 -0.133 0.000 0.951 6 E CA -0.896 55.441 56.400 -0.105 0.000 0.813 6 E CB 0.930 30.572 29.700 -0.098 0.000 1.151 6 E HN 0.390 nan 8.360 nan 0.000 0.398 7 L N 0.407 121.559 121.223 -0.118 0.000 2.393 7 L HA 0.876 5.216 4.340 0.000 0.000 0.260 7 L C -1.197 175.621 176.870 -0.086 0.000 1.002 7 L CA -1.028 53.739 54.840 -0.121 0.000 0.818 7 L CB 1.999 43.990 42.059 -0.114 0.000 1.369 7 L HN 0.460 nan 8.230 nan 0.000 0.412 8 A N 1.702 124.480 122.820 -0.070 0.000 2.483 8 A HA 0.832 5.152 4.320 0.000 0.000 0.308 8 A C -2.644 174.987 177.584 0.077 0.000 1.291 8 A CA -1.348 50.702 52.037 0.022 0.000 0.774 8 A CB 0.108 19.159 19.000 0.086 0.000 1.134 8 A HN 0.590 nan 8.150 nan 0.000 0.471 9 P HA 0.111 nan 4.420 nan 0.000 0.272 9 P C -0.441 176.912 177.300 0.088 0.000 1.223 9 P CA -0.082 63.059 63.100 0.069 0.000 0.784 9 P CB 0.702 32.421 31.700 0.032 0.000 0.923 10 Q N 1.553 121.420 119.800 0.113 0.000 2.288 10 Q HA 0.099 4.439 4.340 0.000 0.000 0.254 10 Q C -0.260 175.747 176.000 0.011 0.000 0.932 10 Q CA -0.392 55.461 55.803 0.084 0.000 0.902 10 Q CB 0.254 29.096 28.738 0.173 0.000 1.203 10 Q HN 0.358 nan 8.270 nan 0.000 0.415 11 D N 3.893 124.230 120.400 -0.105 0.000 2.472 11 D HA 0.038 4.678 4.640 0.000 0.000 0.237 11 D C -0.071 176.186 176.300 -0.072 0.000 1.141 11 D CA 0.757 54.653 54.000 -0.174 0.000 0.875 11 D CB 0.594 41.118 40.800 -0.460 0.000 1.192 11 D HN 0.562 nan 8.370 nan 0.000 0.450 12 R N -0.179 120.421 120.500 0.167 0.000 2.831 12 R HA 0.815 5.155 4.340 0.000 0.000 0.266 12 R C -0.669 175.826 176.300 0.325 0.000 1.051 12 R CA -0.992 55.302 56.100 0.323 0.000 0.943 12 R CB 1.676 32.072 30.300 0.160 0.000 1.228 12 R HN 0.283 nan 8.270 nan 0.000 0.467 13 T N -0.113 114.560 114.554 0.198 0.000 2.802 13 T HA 0.262 4.612 4.350 0.000 0.000 0.311 13 T C -1.270 173.451 174.700 0.035 0.000 1.405 13 T CA -0.715 61.425 62.100 0.066 0.000 1.016 13 T CB 1.759 70.591 68.868 -0.058 0.000 1.352 13 T HN 0.421 nan 8.240 nan 0.000 0.498 14 V N 2.686 122.606 119.914 0.010 0.000 2.400 14 V HA 0.479 4.599 4.120 0.000 0.000 0.263 14 V C 0.555 176.648 176.094 -0.002 0.000 1.026 14 V CA 0.070 62.373 62.300 0.005 0.000 1.077 14 V CB -0.186 31.636 31.823 -0.001 0.000 1.054 14 V HN 0.865 nan 8.190 nan 0.000 0.477 15 T N 4.133 118.690 114.554 0.006 0.000 2.993 15 T HA 0.618 4.968 4.350 0.000 0.000 0.312 15 T C -1.199 173.504 174.700 0.005 0.000 1.115 15 T CA -0.288 61.815 62.100 0.004 0.000 1.027 15 T CB 1.864 70.737 68.868 0.009 0.000 1.116 15 T HN 0.532 nan 8.240 nan 0.000 0.464 16 V N 3.168 123.082 119.914 0.001 0.000 3.114 16 V HA 0.960 5.080 4.120 0.000 0.000 0.308 16 V C -0.163 175.926 176.094 -0.009 0.000 1.168 16 V CA -0.299 61.997 62.300 -0.007 0.000 1.015 16 V CB 2.054 33.871 31.823 -0.010 0.000 1.050 16 V HN 1.198 nan 8.190 nan 0.000 0.433 17 A N 2.468 125.273 122.820 -0.025 0.000 2.247 17 A HA 0.952 5.272 4.320 0.000 0.000 0.313 17 A C -0.004 177.559 177.584 -0.036 0.000 1.109 17 A CA 0.058 52.075 52.037 -0.034 0.000 0.890 17 A CB 1.134 20.088 19.000 -0.076 0.000 1.239 17 A HN 1.204 nan 8.150 nan 0.000 0.506 18 T N -1.715 112.822 114.554 -0.027 0.000 2.893 18 T HA 0.693 5.043 4.350 0.000 0.000 0.291 18 T C -0.576 174.122 174.700 -0.004 0.000 1.028 18 T CA -0.560 61.541 62.100 0.002 0.000 0.995 18 T CB 1.139 70.037 68.868 0.050 0.000 1.051 18 T HN 1.058 nan 8.240 nan 0.000 0.470 19 V N 1.028 120.954 119.914 0.020 0.000 3.159 19 V HA 0.721 4.841 4.120 0.000 0.000 0.308 19 V C -0.846 175.332 176.094 0.139 0.000 1.190 19 V CA -1.507 60.837 62.300 0.073 0.000 1.037 19 V CB 1.598 33.378 31.823 -0.072 0.000 1.060 19 V HN 1.102 nan 8.190 nan 0.000 0.437 20 L N 0.320 121.673 121.223 0.217 0.000 2.322 20 L HA 0.960 5.300 4.340 0.000 0.000 0.279 20 L C -2.671 174.250 176.870 0.086 0.000 1.036 20 L CA -1.409 53.513 54.840 0.136 0.000 0.807 20 L CB 0.112 42.257 42.059 0.142 0.000 1.226 20 L HN 0.430 nan 8.230 nan 0.000 0.433 21 P HA 0.389 nan 4.420 nan 0.000 0.297 21 P C -0.729 176.567 177.300 -0.006 0.000 1.331 21 P CA -0.377 62.727 63.100 0.006 0.000 0.803 21 P CB 1.091 32.791 31.700 0.000 0.000 0.929 22 T N 1.789 116.314 114.554 -0.049 0.000 2.946 22 T HA 0.037 4.387 4.350 0.000 0.000 0.312 22 T C 0.761 175.442 174.700 -0.031 0.000 1.066 22 T CA -0.335 61.735 62.100 -0.049 0.000 1.138 22 T CB 0.232 69.023 68.868 -0.129 0.000 1.014 22 T HN 0.442 nan 8.240 nan 0.000 0.544 23 V N 4.372 124.284 119.914 -0.003 0.000 2.790 23 V HA 0.068 4.188 4.120 0.000 0.000 0.304 23 V C -1.835 174.243 176.094 -0.028 0.000 1.142 23 V CA -1.366 60.930 62.300 -0.007 0.000 1.282 23 V CB -0.504 31.323 31.823 0.006 0.000 0.877 23 V HN 0.753 nan 8.190 nan 0.000 0.504 24 P HA 0.529 nan 4.420 nan 0.000 0.271 24 P C 0.605 177.881 177.300 -0.039 0.000 1.233 24 P CA 1.101 64.181 63.100 -0.034 0.000 0.795 24 P CB 0.162 31.848 31.700 -0.023 0.000 0.936 25 G N -0.189 108.585 108.800 -0.044 0.000 2.456 25 G HA2 -0.035 3.925 3.960 0.000 0.000 0.204 25 G HA3 -0.035 3.925 3.960 0.000 0.000 0.204 25 G C -2.502 172.359 174.900 -0.065 0.000 1.193 25 G CA -0.419 44.654 45.100 -0.046 0.000 1.220 25 G HN 0.702 nan 8.290 nan 0.000 0.565 26 P HA 0.513 nan 4.420 nan 0.000 0.276 26 P C -0.154 177.047 177.300 -0.164 0.000 1.264 26 P CA 0.263 63.299 63.100 -0.106 0.000 0.769 26 P CB 1.291 32.931 31.700 -0.100 0.000 0.840 27 S N 4.988 120.591 115.700 -0.161 0.000 2.525 27 S HA 0.192 4.662 4.470 0.000 0.000 0.285 27 S C -1.630 172.776 174.600 -0.325 0.000 1.283 27 S CA -0.975 57.101 58.200 -0.207 0.000 1.072 27 S CB -0.494 62.617 63.200 -0.148 0.000 0.867 27 S HN 0.350 nan 8.310 nan 0.000 0.492 28 P HA 0.284 nan 4.420 nan 0.000 0.277 28 P C -0.725 176.284 177.300 -0.485 0.000 1.240 28 P CA -0.613 62.089 63.100 -0.663 0.000 0.798 28 P CB 0.234 31.617 31.700 -0.529 0.000 0.979 29 F N -0.170 119.785 119.950 0.008 0.000 2.538 29 F HA 0.454 4.981 4.527 0.000 0.000 0.371 29 F C 1.109 176.958 175.800 0.082 0.000 1.087 29 F CA -0.668 57.354 58.000 0.037 0.000 1.250 29 F CB -0.766 38.266 39.000 0.054 0.000 1.110 29 F HN 0.283 nan 8.300 nan 0.000 0.570 30 T N 1.140 115.843 114.554 0.248 0.000 2.906 30 T HA 0.854 5.204 4.350 0.000 0.000 0.295 30 T C -0.733 174.051 174.700 0.140 0.000 1.075 30 T CA -0.856 61.370 62.100 0.210 0.000 1.005 30 T CB 1.979 70.938 68.868 0.150 0.000 1.136 30 T HN 0.552 nan 8.240 nan 0.000 0.498 31 I N -1.107 119.510 120.570 0.077 0.000 3.002 31 I HA 0.732 4.902 4.170 0.000 0.000 0.310 31 I C -0.561 175.554 176.117 -0.004 0.000 1.087 31 I CA -1.467 59.854 61.300 0.036 0.000 1.017 31 I CB 1.591 39.604 38.000 0.022 0.000 1.226 31 I HN 0.667 nan 8.210 nan 0.000 0.443 32 K N 2.175 122.583 120.400 0.013 0.000 2.345 32 K HA 0.641 4.961 4.320 0.000 0.000 0.255 32 K C -1.131 175.486 176.600 0.027 0.000 0.934 32 K CA -0.885 55.412 56.287 0.016 0.000 0.801 32 K CB 1.795 34.312 32.500 0.029 0.000 1.137 32 K HN 0.478 nan 8.250 nan 0.000 0.424 33 Q N 2.880 122.706 119.800 0.042 0.000 2.285 33 Q HA 0.404 4.744 4.340 0.000 0.000 0.269 33 Q C -2.644 173.444 176.000 0.146 0.000 1.030 33 Q CA -1.843 54.008 55.803 0.079 0.000 0.788 33 Q CB 2.471 31.252 28.738 0.071 0.000 1.266 33 Q HN 0.424 nan 8.270 nan 0.000 0.438 34 P HA 0.697 nan 4.420 nan 0.000 0.286 34 P C -0.936 176.470 177.300 0.176 0.000 1.292 34 P CA -0.448 62.691 63.100 0.066 0.000 0.842 34 P CB 1.095 32.792 31.700 -0.006 0.000 1.207 35 F N -3.864 116.049 119.950 -0.062 0.000 2.878 35 F HA 0.582 5.109 4.527 0.000 0.000 0.322 35 F C -2.027 173.707 175.800 -0.110 0.000 1.154 35 F CA -0.979 56.983 58.000 -0.063 0.000 0.896 35 F CB 1.091 40.058 39.000 -0.055 0.000 1.313 35 F HN 0.361 nan 8.300 nan 0.000 0.451 36 Q N 1.607 121.474 119.800 0.112 0.000 2.271 36 Q HA 0.614 4.954 4.340 0.000 0.000 0.268 36 Q C -1.958 174.142 176.000 0.166 0.000 1.021 36 Q CA -0.591 55.225 55.803 0.022 0.000 0.802 36 Q CB 2.284 31.006 28.738 -0.027 0.000 1.282 36 Q HN 0.926 nan 8.270 nan 0.000 0.431 37 S N 3.038 118.848 115.700 0.183 0.000 2.478 37 S HA 0.314 4.784 4.470 0.000 0.000 0.312 37 S C -1.020 173.636 174.600 0.093 0.000 1.094 37 S CA -0.542 57.744 58.200 0.143 0.000 1.081 37 S CB 1.230 64.522 63.200 0.154 0.000 1.007 37 S HN 0.705 nan 8.310 nan 0.000 0.475 38 E N 2.582 122.833 120.200 0.085 0.000 2.328 38 E HA 0.105 4.455 4.350 0.000 0.000 0.265 38 E C 0.941 177.620 176.600 0.130 0.000 1.057 38 E CA -0.133 56.323 56.400 0.094 0.000 0.916 38 E CB 0.761 30.571 29.700 0.184 0.000 0.993 38 E HN 0.553 nan 8.360 nan 0.000 0.446 39 V N 3.150 123.126 119.914 0.104 0.000 3.570 39 V HA 0.380 4.500 4.120 0.000 0.000 0.257 39 V C 0.198 176.372 176.094 0.133 0.000 1.272 39 V CA 0.019 62.383 62.300 0.107 0.000 1.079 39 V CB 0.349 32.217 31.823 0.075 0.000 0.829 39 V HN 0.470 nan 8.190 nan 0.000 0.454 40 L N 0.355 121.665 121.223 0.145 0.000 2.643 40 L HA 0.443 4.783 4.340 0.000 0.000 0.257 40 L C -1.843 175.132 176.870 0.175 0.000 0.922 40 L CA -0.444 54.516 54.840 0.200 0.000 0.909 40 L CB 2.451 44.571 42.059 0.102 0.000 1.424 40 L HN 0.195 nan 8.230 nan 0.000 0.422 41 F N 3.280 123.237 119.950 0.012 0.000 2.387 41 F HA 0.457 4.984 4.527 0.000 0.000 0.332 41 F C 1.013 176.816 175.800 0.003 0.000 1.174 41 F CA -0.545 57.460 58.000 0.009 0.000 1.257 41 F CB 1.164 40.163 39.000 -0.000 0.000 1.569 41 F HN 0.527 nan 8.300 nan 0.000 0.554 42 A N 0.592 123.481 122.820 0.115 0.000 2.296 42 A HA 0.708 5.028 4.320 0.000 0.000 0.264 42 A C 1.273 178.888 177.584 0.052 0.000 1.097 42 A CA 0.628 52.710 52.037 0.074 0.000 0.811 42 A CB 0.163 19.193 19.000 0.050 0.000 1.072 42 A HN 0.991 nan 8.150 nan 0.000 0.495 43 G N -1.464 107.356 108.800 0.033 0.000 2.612 43 G HA2 -0.251 3.709 3.960 0.000 0.000 0.200 43 G HA3 -0.251 3.709 3.960 0.000 0.000 0.200 43 G C 1.149 176.033 174.900 -0.028 0.000 1.053 43 G CA 0.988 46.094 45.100 0.009 0.000 0.707 43 G HN 1.404 nan 8.290 nan 0.000 0.497 44 T N 0.650 115.187 114.554 -0.027 0.000 2.788 44 T HA 0.207 4.557 4.350 0.000 0.000 0.268 44 T C 0.928 175.606 174.700 -0.036 0.000 1.044 44 T CA 2.021 64.089 62.100 -0.053 0.000 1.139 44 T CB -0.263 68.585 68.868 -0.032 0.000 0.867 44 T HN 1.087 nan 8.240 nan 0.000 0.454 45 K N 0.856 121.250 120.400 -0.011 0.000 2.579 45 K HA 0.450 4.770 4.320 0.000 0.000 0.284 45 K C -2.270 174.334 176.600 0.006 0.000 0.990 45 K CA -1.043 55.242 56.287 -0.004 0.000 0.880 45 K CB 1.137 33.633 32.500 -0.006 0.000 1.488 45 K HN -0.144 nan 8.250 nan 0.000 0.425 46 D N 0.378 120.783 120.400 0.007 0.000 2.400 46 D HA 0.484 5.124 4.640 0.000 0.000 0.238 46 D C -0.410 175.895 176.300 0.008 0.000 1.157 46 D CA 0.425 54.431 54.000 0.009 0.000 0.889 46 D CB 1.036 41.841 40.800 0.007 0.000 1.199 46 D HN 0.834 nan 8.370 nan 0.000 0.436 47 A N 0.667 123.493 122.820 0.009 0.000 2.569 47 A HA 0.549 4.869 4.320 0.000 0.000 0.292 47 A C -1.421 176.167 177.584 0.006 0.000 1.032 47 A CA -1.011 51.031 52.037 0.008 0.000 0.669 47 A CB 1.119 20.127 19.000 0.014 0.000 1.290 47 A HN 0.640 nan 8.150 nan 0.000 0.422 48 E N 0.124 120.326 120.200 0.003 0.000 2.410 48 E HA 0.865 5.215 4.350 0.000 0.000 0.269 48 E C -0.585 176.015 176.600 -0.000 0.000 0.937 48 E CA -0.834 55.565 56.400 -0.002 0.000 0.793 48 E CB 2.356 32.053 29.700 -0.006 0.000 1.314 48 E HN 1.997 nan 8.360 nan 0.000 0.447 49 A N 0.854 123.670 122.820 -0.006 0.000 2.513 49 A HA 0.506 4.826 4.320 0.000 0.000 0.296 49 A C -1.318 176.260 177.584 -0.010 0.000 1.052 49 A CA -0.697 51.338 52.037 -0.003 0.000 0.714 49 A CB 2.140 21.142 19.000 0.003 0.000 1.279 49 A HN 0.343 nan 8.150 nan 0.000 0.397 50 S N 1.306 117.006 115.700 0.000 0.000 2.520 50 S HA 0.588 5.058 4.470 0.000 0.000 0.324 50 S C -1.144 173.466 174.600 0.017 0.000 1.069 50 S CA -0.292 57.911 58.200 0.005 0.000 1.121 50 S CB -0.039 63.168 63.200 0.011 0.000 0.971 50 S HN 0.505 nan 8.310 nan 0.000 0.463 51 L N 4.670 125.906 121.223 0.023 0.000 2.301 51 L HA 0.359 4.699 4.340 0.000 0.000 0.278 51 L C 0.394 177.307 176.870 0.072 0.000 1.022 51 L CA -0.267 54.598 54.840 0.042 0.000 0.854 51 L CB 1.017 43.101 42.059 0.042 0.000 1.226 51 L HN 0.525 nan 8.230 nan 0.000 0.429 52 T N 2.392 116.982 114.554 0.060 0.000 2.775 52 T HA 0.158 4.508 4.350 0.000 0.000 0.281 52 T C 2.001 176.743 174.700 0.070 0.000 0.908 52 T CA -0.506 61.635 62.100 0.069 0.000 1.123 52 T CB 0.404 69.301 68.868 0.048 0.000 0.879 52 T HN 0.233 nan 8.240 nan 0.000 0.547 53 I N 2.670 123.304 120.570 0.106 0.000 2.087 53 I HA -0.306 3.864 4.170 0.000 0.000 0.240 53 I C 2.865 179.003 176.117 0.035 0.000 1.054 53 I CA 1.943 63.302 61.300 0.098 0.000 1.311 53 I CB -1.849 36.233 38.000 0.137 0.000 1.024 53 I HN 0.740 nan 8.210 nan 0.000 0.402 54 A N 1.493 124.332 122.820 0.032 0.000 2.082 54 A HA -0.227 4.093 4.320 0.000 0.000 0.224 54 A C 1.031 178.601 177.584 -0.024 0.000 1.179 54 A CA 2.167 54.207 52.037 0.004 0.000 0.670 54 A CB -1.076 17.940 19.000 0.026 0.000 0.817 54 A HN 0.763 nan 8.150 nan 0.000 0.475 55 N N -0.149 118.542 118.700 -0.014 0.000 2.904 55 N HA 0.453 5.193 4.740 0.000 0.000 0.257 55 N C -0.739 174.753 175.510 -0.030 0.000 1.363 55 N CA -0.128 52.904 53.050 -0.030 0.000 0.856 55 N CB 0.481 38.957 38.487 -0.019 0.000 1.166 55 N HN 0.651 nan 8.380 nan 0.000 0.499 56 I N -1.913 118.623 120.570 -0.055 0.000 2.533 56 I HA 0.349 4.519 4.170 0.000 0.000 0.290 56 I C 0.868 176.938 176.117 -0.079 0.000 1.056 56 I CA -0.889 60.383 61.300 -0.046 0.000 1.057 56 I CB 1.857 39.841 38.000 -0.026 0.000 1.240 56 I HN -0.082 nan 8.210 nan 0.000 0.423 57 D N 3.600 123.971 120.400 -0.050 0.000 2.968 57 D HA -0.355 4.285 4.640 0.000 0.000 0.215 57 D C 1.477 177.721 176.300 -0.092 0.000 1.086 57 D CA 2.450 56.419 54.000 -0.053 0.000 0.891 57 D CB -0.767 40.021 40.800 -0.020 0.000 1.019 57 D HN 0.665 nan 8.370 nan 0.000 0.494 58 S N 0.271 115.901 115.700 -0.117 0.000 2.359 58 S HA -0.139 4.331 4.470 0.000 0.000 0.222 58 S C 2.402 176.791 174.600 -0.351 0.000 1.038 58 S CA 1.700 59.776 58.200 -0.207 0.000 1.051 58 S CB -0.541 62.526 63.200 -0.221 0.000 0.944 58 S HN 0.306 nan 8.310 nan 0.000 0.433 59 V N 1.413 121.044 119.914 -0.471 0.000 2.223 59 V HA -0.186 3.934 4.120 0.000 0.000 0.244 59 V C 2.614 178.579 176.094 -0.214 0.000 1.045 59 V CA 2.030 64.074 62.300 -0.426 0.000 1.000 59 V CB -1.198 30.417 31.823 -0.346 0.000 0.635 59 V HN 0.651 nan 8.190 nan 0.000 0.445 60 S N -0.249 115.357 115.700 -0.157 0.000 2.414 60 S HA -0.374 4.096 4.470 0.000 0.000 0.238 60 S C 2.022 176.552 174.600 -0.117 0.000 1.055 60 S CA 3.017 61.150 58.200 -0.112 0.000 1.174 60 S CB -0.958 62.187 63.200 -0.092 0.000 1.087 60 S HN 0.657 nan 8.310 nan 0.000 0.428 61 T N 3.222 117.710 114.554 -0.111 0.000 2.493 61 T HA -0.176 4.174 4.350 0.000 0.000 0.256 61 T C 1.751 176.414 174.700 -0.063 0.000 1.195 61 T CA 1.901 63.947 62.100 -0.090 0.000 1.183 61 T CB -0.906 67.927 68.868 -0.059 0.000 0.863 61 T HN 0.253 nan 8.240 nan 0.000 0.418 62 L N 1.139 122.340 121.223 -0.038 0.000 2.011 62 L HA -0.200 4.140 4.340 0.000 0.000 0.225 62 L C 3.066 180.022 176.870 0.143 0.000 1.084 62 L CA 2.730 57.600 54.840 0.050 0.000 0.791 62 L CB -1.998 40.043 42.059 -0.030 0.000 0.898 62 L HN 0.648 nan 8.230 nan 0.000 0.440 63 T N -3.987 110.600 114.554 0.055 0.000 2.929 63 T HA -0.151 4.199 4.350 0.000 0.000 0.271 63 T C 1.533 176.296 174.700 0.106 0.000 1.085 63 T CA 1.239 63.418 62.100 0.131 0.000 1.125 63 T CB -1.079 67.803 68.868 0.023 0.000 0.874 63 T HN 0.517 nan 8.240 nan 0.000 0.494 64 T N -1.329 113.154 114.554 -0.119 0.000 3.309 64 T HA 0.038 4.388 4.350 0.000 0.000 0.265 64 T C 0.710 175.071 174.700 -0.566 0.000 1.194 64 T CA 0.362 62.246 62.100 -0.360 0.000 1.037 64 T CB -1.222 67.326 68.868 -0.532 0.000 0.917 64 T HN 0.585 nan 8.240 nan 0.000 0.558 65 F N -0.483 119.449 119.950 -0.031 0.000 2.781 65 F HA 0.415 4.942 4.527 0.000 0.000 0.322 65 F C -0.406 174.981 175.800 -0.688 0.000 1.108 65 F CA -1.402 56.378 58.000 -0.367 0.000 1.179 65 F CB 0.845 39.528 39.000 -0.528 0.000 1.072 65 F HN 0.122 nan 8.300 nan 0.000 0.545 66 Y N -0.802 119.571 120.300 0.121 0.000 2.512 66 Y HA 0.458 5.008 4.550 0.000 0.000 0.348 66 Y C 0.990 176.876 175.900 -0.023 0.000 0.990 66 Y CA -1.689 56.453 58.100 0.071 0.000 1.033 66 Y CB 1.134 39.633 38.460 0.065 0.000 1.259 66 Y HN -0.260 nan 8.280 nan 0.000 0.461 67 R N 0.010 120.548 120.500 0.064 0.000 2.075 67 R HA 0.022 4.362 4.340 0.000 0.000 0.226 67 R C -0.579 175.551 176.300 -0.284 0.000 1.114 67 R CA 0.905 56.912 56.100 -0.154 0.000 0.972 67 R CB -0.026 30.125 30.300 -0.248 0.000 0.869 67 R HN 0.724 nan 8.270 nan 0.000 0.437 68 H N -1.328 117.695 119.070 -0.078 0.000 2.495 68 H HA 0.588 5.144 4.556 0.000 0.000 0.348 68 H C -1.074 174.109 175.328 -0.243 0.000 1.113 68 H CA -0.596 55.328 56.048 -0.208 0.000 1.195 68 H CB 2.175 31.657 29.762 -0.468 0.000 1.521 68 H HN 0.165 nan 8.280 nan 0.000 0.509 69 A N 2.226 125.047 122.820 0.003 0.000 2.456 69 A HA 0.524 4.844 4.320 0.000 0.000 0.288 69 A C -0.868 176.719 177.584 0.005 0.000 1.042 69 A CA -0.601 51.416 52.037 -0.033 0.000 0.738 69 A CB 1.559 20.543 19.000 -0.026 0.000 1.266 69 A HN 0.546 nan 8.150 nan 0.000 0.407 70 S N 1.378 117.079 115.700 0.001 0.000 2.621 70 S HA 0.778 5.248 4.470 0.000 0.000 0.302 70 S C -0.866 173.741 174.600 0.013 0.000 1.093 70 S CA -0.512 57.694 58.200 0.010 0.000 1.017 70 S CB 0.905 64.114 63.200 0.014 0.000 1.077 70 S HN 0.768 nan 8.310 nan 0.000 0.517 71 L N 2.989 124.217 121.223 0.008 0.000 2.307 71 L HA 0.530 4.870 4.340 0.000 0.000 0.282 71 L C 0.984 177.860 176.870 0.010 0.000 1.051 71 L CA 0.498 55.351 54.840 0.021 0.000 0.804 71 L CB 1.187 43.249 42.059 0.006 0.000 1.197 71 L HN 0.872 nan 8.230 nan 0.000 0.431 72 E N 1.091 121.305 120.200 0.024 0.000 2.413 72 E HA 0.133 4.483 4.350 0.000 0.000 0.203 72 E C -0.352 176.262 176.600 0.024 0.000 0.957 72 E CA 0.261 56.672 56.400 0.019 0.000 0.950 72 E CB 0.866 30.582 29.700 0.027 0.000 0.957 72 E HN 0.641 nan 8.360 nan 0.000 0.497 73 S N 0.106 115.827 115.700 0.034 0.000 2.542 73 S HA 0.557 5.027 4.470 0.000 0.000 0.276 73 S C -1.182 173.446 174.600 0.045 0.000 1.148 73 S CA -0.960 57.289 58.200 0.082 0.000 0.886 73 S CB 2.039 65.349 63.200 0.183 0.000 1.109 73 S HN 0.063 nan 8.310 nan 0.000 0.458 74 L N 2.664 123.933 121.223 0.076 0.000 2.505 74 L HA 0.851 5.191 4.340 0.000 0.000 0.259 74 L C -2.277 174.658 176.870 0.108 0.000 0.952 74 L CA -0.314 54.479 54.840 -0.078 0.000 0.840 74 L CB 2.151 44.072 42.059 -0.230 0.000 1.358 74 L HN 1.189 nan 8.230 nan 0.000 0.409 75 W N 3.624 124.901 121.300 -0.040 0.000 3.064 75 W HA 0.589 5.249 4.660 0.000 0.000 0.328 75 W C -2.498 174.227 176.519 0.342 0.000 1.210 75 W CA -0.989 56.456 57.345 0.167 0.000 1.178 75 W CB 0.598 30.097 29.460 0.065 0.000 1.416 75 W HN 0.350 nan 8.180 nan 0.000 0.568 76 V N 2.488 122.821 119.914 0.698 0.000 2.604 76 V HA 0.839 4.959 4.120 0.000 0.000 0.305 76 V C -0.720 175.573 176.094 0.332 0.000 1.043 76 V CA -0.344 62.181 62.300 0.376 0.000 0.888 76 V CB 1.932 33.880 31.823 0.209 0.000 0.995 76 V HN 0.756 nan 8.190 nan 0.000 0.429 77 T N 7.125 121.799 114.554 0.199 0.000 2.855 77 T HA 0.633 4.983 4.350 0.000 0.000 0.281 77 T C -0.336 174.230 174.700 -0.223 0.000 1.007 77 T CA -0.358 61.721 62.100 -0.035 0.000 1.009 77 T CB 1.577 70.375 68.868 -0.116 0.000 0.983 77 T HN 0.540 nan 8.240 nan 0.000 0.455 78 I N 3.191 123.560 120.570 -0.335 0.000 2.428 78 I HA 0.226 4.396 4.170 0.000 0.000 0.279 78 I C -0.618 175.322 176.117 -0.295 0.000 1.040 78 I CA -0.838 60.329 61.300 -0.221 0.000 1.171 78 I CB 0.463 38.377 38.000 -0.143 0.000 1.312 78 I HN 0.681 nan 8.210 nan 0.000 0.470 79 H N 6.120 125.163 119.070 -0.046 0.000 2.723 79 H HA 0.296 4.852 4.556 0.000 0.000 0.294 79 H C -2.454 172.844 175.328 -0.050 0.000 1.079 79 H CA -2.282 53.738 56.048 -0.047 0.000 1.411 79 H CB 0.111 29.842 29.762 -0.052 0.000 1.439 79 H HN 0.293 nan 8.280 nan 0.000 0.474 80 P HA 0.045 nan 4.420 nan 0.000 0.276 80 P C 0.403 177.726 177.300 0.037 0.000 1.230 80 P CA -0.267 62.850 63.100 0.027 0.000 0.776 80 P CB 1.164 32.870 31.700 0.011 0.000 0.888 81 T N 1.697 116.271 114.554 0.032 0.000 2.814 81 T HA 0.236 4.586 4.350 0.000 0.000 0.284 81 T C 1.376 176.102 174.700 0.043 0.000 0.998 81 T CA -0.747 61.371 62.100 0.030 0.000 0.935 81 T CB 0.080 68.962 68.868 0.025 0.000 1.167 81 T HN 0.398 nan 8.240 nan 0.000 0.545 82 L N 0.334 121.583 121.223 0.045 0.000 2.622 82 L HA 0.199 4.539 4.340 0.000 0.000 0.233 82 L C 1.631 178.550 176.870 0.082 0.000 1.156 82 L CA 0.666 55.538 54.840 0.053 0.000 0.866 82 L CB -0.206 41.881 42.059 0.046 0.000 0.980 82 L HN 0.386 nan 8.230 nan 0.000 0.448 83 Q N 0.659 120.517 119.800 0.097 0.000 2.396 83 Q HA 0.216 4.556 4.340 0.000 0.000 0.209 83 Q C 2.342 178.473 176.000 0.217 0.000 0.906 83 Q CA 0.945 56.850 55.803 0.170 0.000 0.927 83 Q CB 0.483 29.282 28.738 0.101 0.000 1.069 83 Q HN 0.653 nan 8.270 nan 0.000 0.523 84 A N 2.757 125.656 122.820 0.131 0.000 1.873 84 A HA -0.162 4.158 4.320 0.000 0.000 0.218 84 A C -0.392 177.253 177.584 0.102 0.000 1.193 84 A CA 1.656 53.763 52.037 0.115 0.000 0.629 84 A CB -1.629 17.411 19.000 0.067 0.000 0.826 84 A HN 0.262 nan 8.150 nan 0.000 0.447 85 P HA -0.203 nan 4.420 nan 0.000 0.216 85 P C 1.381 178.674 177.300 -0.012 0.000 1.157 85 P CA 2.322 65.439 63.100 0.029 0.000 0.880 85 P CB -0.217 31.497 31.700 0.023 0.000 0.791 86 A N -2.171 120.643 122.820 -0.010 0.000 2.178 86 A HA 0.136 4.456 4.320 0.000 0.000 0.211 86 A C 0.661 177.925 177.584 -0.532 0.000 1.157 86 A CA 0.297 52.185 52.037 -0.248 0.000 0.780 86 A CB -0.660 18.189 19.000 -0.252 0.000 0.828 86 A HN 0.136 nan 8.150 nan 0.000 0.476 87 F N 0.091 120.049 119.950 0.013 0.000 2.809 87 F HA 0.342 4.869 4.527 0.000 0.000 0.369 87 F C -2.712 173.098 175.800 0.016 0.000 1.225 87 F CA -2.508 55.501 58.000 0.015 0.000 1.201 87 F CB 1.291 40.301 39.000 0.017 0.000 1.527 87 F HN -0.085 nan 8.300 nan 0.000 0.565 88 P HA 0.082 nan 4.420 nan 0.000 0.266 88 P C -0.349 177.019 177.300 0.113 0.000 1.193 88 P CA 0.428 63.583 63.100 0.091 0.000 0.770 88 P CB 0.723 32.453 31.700 0.050 0.000 0.836 89 T N 1.524 116.133 114.554 0.091 0.000 2.971 89 T HA 0.340 4.690 4.350 0.000 0.000 0.304 89 T C -0.654 174.088 174.700 0.069 0.000 1.038 89 T CA -0.535 61.614 62.100 0.081 0.000 1.007 89 T CB 0.985 69.899 68.868 0.078 0.000 1.055 89 T HN 0.136 nan 8.240 nan 0.000 0.451 90 T N 2.712 117.298 114.554 0.054 0.000 2.780 90 T HA 0.554 4.905 4.350 0.000 0.000 0.294 90 T C -0.204 174.523 174.700 0.044 0.000 0.949 90 T CA -0.511 61.615 62.100 0.044 0.000 1.074 90 T CB 0.615 69.493 68.868 0.017 0.000 0.910 90 T HN 0.379 nan 8.240 nan 0.000 0.501 91 V N 2.579 122.532 119.914 0.066 0.000 2.525 91 V HA 0.739 4.859 4.120 0.000 0.000 0.299 91 V C 0.456 176.571 176.094 0.036 0.000 1.034 91 V CA -0.905 61.441 62.300 0.076 0.000 0.863 91 V CB 1.895 33.803 31.823 0.141 0.000 0.999 91 V HN 1.040 nan 8.190 nan 0.000 0.423 92 G N 2.625 111.407 108.800 -0.030 0.000 2.420 92 G HA2 0.816 4.776 3.960 0.000 0.000 0.331 92 G HA3 0.816 4.776 3.960 0.000 0.000 0.331 92 G C -0.898 173.954 174.900 -0.080 0.000 1.168 92 G CA -0.594 44.435 45.100 -0.118 0.000 0.936 92 G HN 1.279 nan 8.290 nan 0.000 0.479 93 V N -1.880 117.967 119.914 -0.111 0.000 3.087 93 V HA 0.862 4.982 4.120 0.000 0.000 0.306 93 V C -1.036 174.961 176.094 -0.161 0.000 1.187 93 V CA -1.138 61.087 62.300 -0.124 0.000 0.999 93 V CB 1.389 33.158 31.823 -0.091 0.000 1.049 93 V HN 1.283 nan 8.190 nan 0.000 0.431 94 C N 3.539 122.698 119.300 -0.236 0.000 3.113 94 C HA 0.709 5.169 4.460 0.000 0.000 0.376 94 C C -1.465 173.409 174.990 -0.194 0.000 1.077 94 C CA -0.519 58.398 59.018 -0.168 0.000 1.253 94 C CB 0.844 28.546 27.740 -0.063 0.000 1.637 94 C HN 1.089 nan 8.230 nan 0.000 0.535 95 W N 4.219 125.551 121.300 0.053 0.000 2.365 95 W HA 0.686 5.346 4.660 0.000 0.000 0.316 95 W C -0.029 176.524 176.519 0.056 0.000 1.164 95 W CA -0.377 57.004 57.345 0.058 0.000 1.204 95 W CB 1.516 31.015 29.460 0.066 0.000 1.213 95 W HN 0.549 nan 8.180 nan 0.000 0.539 96 V N 4.869 124.991 119.914 0.348 0.000 3.077 96 V HA 0.325 4.445 4.120 0.000 0.000 0.299 96 V C -2.225 173.973 176.094 0.174 0.000 1.276 96 V CA -2.212 60.213 62.300 0.209 0.000 0.993 96 V CB 2.872 34.778 31.823 0.140 0.000 1.076 96 V HN 0.267 nan 8.190 nan 0.000 0.434 97 P HA 0.164 nan 4.420 nan 0.000 0.271 97 P C 0.659 178.014 177.300 0.092 0.000 1.220 97 P CA 0.571 63.730 63.100 0.099 0.000 0.768 97 P CB 1.166 32.911 31.700 0.075 0.000 0.848 98 A N 4.600 127.475 122.820 0.091 0.000 1.920 98 A HA -0.275 4.045 4.320 0.000 0.000 0.229 98 A C 1.761 179.384 177.584 0.065 0.000 1.516 98 A CA 2.593 54.678 52.037 0.080 0.000 0.714 98 A CB -1.592 17.454 19.000 0.077 0.000 0.845 98 A HN 0.668 nan 8.150 nan 0.000 0.493 99 Q N 0.655 120.491 119.800 0.061 0.000 2.291 99 Q HA 0.170 4.510 4.340 0.000 0.000 0.211 99 Q C 0.265 176.293 176.000 0.047 0.000 0.925 99 Q CA 0.832 56.665 55.803 0.050 0.000 0.949 99 Q CB -1.144 27.622 28.738 0.047 0.000 1.015 99 Q HN 0.474 nan 8.270 nan 0.000 0.477 100 S N 2.997 118.729 115.700 0.053 0.000 2.474 100 S HA 0.270 4.740 4.470 0.000 0.000 0.276 100 S C -1.551 173.074 174.600 0.042 0.000 1.227 100 S CA -1.308 56.922 58.200 0.050 0.000 1.050 100 S CB 0.880 64.118 63.200 0.062 0.000 0.939 100 S HN 0.210 nan 8.310 nan 0.000 0.490 101 P HA -0.045 nan 4.420 nan 0.000 0.240 101 P C 0.058 177.373 177.300 0.024 0.000 1.186 101 P CA 0.256 63.372 63.100 0.027 0.000 0.755 101 P CB -0.316 31.397 31.700 0.023 0.000 0.870 102 V N 0.417 120.348 119.914 0.028 0.000 2.811 102 V HA 0.192 4.312 4.120 0.000 0.000 0.302 102 V C 1.160 177.263 176.094 0.016 0.000 1.063 102 V CA 0.098 62.412 62.300 0.023 0.000 1.088 102 V CB 0.838 32.678 31.823 0.028 0.000 0.982 102 V HN 0.173 nan 8.190 nan 0.000 0.485 103 T N 3.040 117.600 114.554 0.009 0.000 2.918 103 T HA 0.447 4.797 4.350 0.000 0.000 0.286 103 T C -1.917 172.780 174.700 -0.005 0.000 1.026 103 T CA -2.132 59.970 62.100 0.003 0.000 1.031 103 T CB 2.015 70.884 68.868 0.003 0.000 1.046 103 T HN 0.436 nan 8.240 nan 0.000 0.479 104 P HA -0.108 nan 4.420 nan 0.000 0.218 104 P C 1.662 178.949 177.300 -0.022 0.000 1.146 104 P CA 1.615 64.702 63.100 -0.022 0.000 0.813 104 P CB -0.178 31.509 31.700 -0.021 0.000 0.778 105 T N -2.311 112.234 114.554 -0.015 0.000 2.915 105 T HA -0.181 4.169 4.350 0.000 0.000 0.269 105 T C 1.385 176.076 174.700 -0.016 0.000 1.071 105 T CA 0.873 62.964 62.100 -0.015 0.000 1.132 105 T CB -0.932 67.931 68.868 -0.009 0.000 0.878 105 T HN 0.306 nan 8.240 nan 0.000 0.479 106 Q N 0.222 120.015 119.800 -0.012 0.000 2.228 106 Q HA 0.388 4.728 4.340 0.000 0.000 0.211 106 Q C 1.650 177.642 176.000 -0.013 0.000 0.890 106 Q CA -0.236 55.562 55.803 -0.008 0.000 0.953 106 Q CB -0.374 28.365 28.738 0.001 0.000 1.053 106 Q HN 0.480 nan 8.270 nan 0.000 0.471 107 I N 1.795 122.348 120.570 -0.028 0.000 2.264 107 I HA -0.292 3.878 4.170 0.000 0.000 0.248 107 I C 2.147 178.238 176.117 -0.044 0.000 1.111 107 I CA 1.908 63.183 61.300 -0.042 0.000 1.382 107 I CB -0.284 37.674 38.000 -0.070 0.000 1.060 107 I HN 0.381 nan 8.210 nan 0.000 0.418 108 T N -1.769 112.758 114.554 -0.045 0.000 2.995 108 T HA -0.092 4.258 4.350 0.000 0.000 0.269 108 T C 1.599 176.289 174.700 -0.017 0.000 1.091 108 T CA 0.646 62.720 62.100 -0.044 0.000 1.128 108 T CB -0.194 68.646 68.868 -0.046 0.000 0.891 108 T HN 0.356 nan 8.240 nan 0.000 0.492 109 K N 1.117 121.515 120.400 -0.003 0.000 2.426 109 K HA 0.120 4.441 4.320 0.000 0.000 0.193 109 K C 0.206 176.828 176.600 0.036 0.000 1.028 109 K CA 0.310 56.605 56.287 0.014 0.000 1.047 109 K CB 0.250 32.757 32.500 0.012 0.000 0.821 109 K HN 0.282 nan 8.250 nan 0.000 0.513 110 T N 1.026 115.601 114.554 0.036 0.000 2.837 110 T HA 0.057 4.407 4.350 0.000 0.000 0.285 110 T C 0.390 175.151 174.700 0.102 0.000 0.984 110 T CA -0.524 61.619 62.100 0.071 0.000 1.049 110 T CB 0.932 69.833 68.868 0.054 0.000 0.947 110 T HN 0.059 nan 8.240 nan 0.000 0.472 111 Y N 4.063 124.371 120.300 0.013 0.000 1.885 111 Y HA -0.284 4.266 4.550 0.000 0.000 0.233 111 Y C 2.416 178.328 175.900 0.021 0.000 1.104 111 Y CA 2.541 60.651 58.100 0.017 0.000 1.045 111 Y CB -1.051 37.424 38.460 0.026 0.000 0.906 111 Y HN 0.748 nan 8.280 nan 0.000 0.508 112 G N -0.455 108.236 108.800 -0.181 0.000 2.440 112 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 112 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 112 G C 1.041 175.852 174.900 -0.149 0.000 1.154 112 G CA 0.594 45.540 45.100 -0.257 0.000 0.767 112 G HN 0.834 nan 8.290 nan 0.000 0.552 113 G N 0.057 108.811 108.800 -0.078 0.000 2.241 113 G HA2 0.318 4.278 3.960 0.000 0.000 0.235 113 G HA3 0.318 4.278 3.960 0.000 0.000 0.235 113 G C -0.059 174.748 174.900 -0.155 0.000 1.127 113 G CA 0.333 45.375 45.100 -0.096 0.000 0.867 113 G HN 0.701 nan 8.290 nan 0.000 0.473 114 Q N 0.605 120.271 119.800 -0.222 0.000 2.501 114 Q HA 0.678 5.018 4.340 0.000 0.000 0.288 114 Q C -0.664 174.944 176.000 -0.654 0.000 1.051 114 Q CA -1.223 54.340 55.803 -0.399 0.000 0.788 114 Q CB 2.406 30.899 28.738 -0.409 0.000 1.469 114 Q HN 0.637 nan 8.270 nan 0.000 0.416 115 I N -1.525 118.567 120.570 -0.796 0.000 2.647 115 I HA 0.682 4.852 4.170 0.000 0.000 0.295 115 I C -1.698 173.909 176.117 -0.850 0.000 1.078 115 I CA -1.267 59.592 61.300 -0.735 0.000 1.048 115 I CB 1.135 38.949 38.000 -0.310 0.000 1.239 115 I HN 0.688 nan 8.210 nan 0.000 0.421 116 F N 4.022 123.957 119.950 -0.025 0.000 2.577 116 F HA 0.570 5.097 4.527 0.000 0.000 0.318 116 F C 0.036 175.829 175.800 -0.012 0.000 1.065 116 F CA -0.868 57.120 58.000 -0.019 0.000 0.929 116 F CB 1.719 40.705 39.000 -0.023 0.000 1.237 116 F HN 0.687 nan 8.300 nan 0.000 0.468 117 C N 5.195 124.609 119.300 0.190 0.000 2.225 117 C HA 0.649 5.109 4.460 0.000 0.000 0.323 117 C C -0.507 174.542 174.990 0.099 0.000 1.164 117 C CA -0.647 58.435 59.018 0.107 0.000 1.565 117 C CB -1.745 26.036 27.740 0.068 0.000 2.124 117 C HN 0.509 nan 8.230 nan 0.000 0.461 118 I N 6.509 127.133 120.570 0.090 0.000 2.315 118 I HA 0.683 4.853 4.170 0.000 0.000 0.291 118 I C 0.922 177.073 176.117 0.056 0.000 1.006 118 I CA 0.821 62.156 61.300 0.060 0.000 1.265 118 I CB 0.235 38.266 38.000 0.052 0.000 1.387 118 I HN 1.077 nan 8.210 nan 0.000 0.475 119 G N 3.899 112.724 108.800 0.042 0.000 2.434 119 G HA2 0.471 4.431 3.960 0.000 0.000 0.671 119 G HA3 0.471 4.431 3.960 0.000 0.000 0.671 119 G C -0.294 174.623 174.900 0.029 0.000 1.280 119 G CA 0.006 45.133 45.100 0.046 0.000 0.975 119 G HN 1.494 nan 8.290 nan 0.000 0.510 120 G N -1.913 106.898 108.800 0.018 0.000 2.895 120 G HA2 0.454 4.414 3.960 0.000 0.000 0.686 120 G HA3 0.454 4.414 3.960 0.000 0.000 0.686 120 G C 1.079 175.975 174.900 -0.008 0.000 1.108 120 G CA 0.790 45.887 45.100 -0.006 0.000 0.761 120 G HN 2.477 nan 8.290 nan 0.000 0.611 121 A N 1.343 124.151 122.820 -0.020 0.000 2.131 121 A HA 0.061 4.381 4.320 0.000 0.000 0.220 121 A C 2.274 179.852 177.584 -0.010 0.000 1.158 121 A CA 2.176 54.204 52.037 -0.015 0.000 0.665 121 A CB -0.494 18.492 19.000 -0.023 0.000 0.795 121 A HN 1.518 nan 8.150 nan 0.000 0.460 122 I N -1.764 118.801 120.570 -0.009 0.000 3.603 122 I HA 0.092 4.262 4.170 0.000 0.000 0.297 122 I C 1.069 177.185 176.117 -0.002 0.000 1.269 122 I CA 0.114 61.410 61.300 -0.006 0.000 1.361 122 I CB -0.366 37.630 38.000 -0.006 0.000 1.063 122 I HN 0.421 nan 8.210 nan 0.000 0.448 123 Q N 2.002 121.802 119.800 0.001 0.000 2.180 123 Q HA 0.389 4.729 4.340 0.000 0.000 0.241 123 Q C -0.428 175.571 176.000 -0.002 0.000 0.970 123 Q CA -0.437 55.367 55.803 0.003 0.000 0.919 123 Q CB 1.213 29.957 28.738 0.011 0.000 1.222 123 Q HN 0.197 nan 8.270 nan 0.000 0.482 124 T N 2.086 116.635 114.554 -0.008 0.000 2.875 124 T HA 0.352 4.702 4.350 0.000 0.000 0.284 124 T C 0.492 175.180 174.700 -0.020 0.000 0.995 124 T CA -0.693 61.398 62.100 -0.014 0.000 1.060 124 T CB 0.534 69.389 68.868 -0.021 0.000 0.967 124 T HN 0.596 nan 8.240 nan 0.000 0.476 125 L N 1.267 122.480 121.223 -0.016 0.000 2.685 125 L HA 0.197 4.537 4.340 0.000 0.000 0.233 125 L C 0.799 177.651 176.870 -0.030 0.000 1.173 125 L CA -0.288 54.542 54.840 -0.017 0.000 0.961 125 L CB -0.323 41.735 42.059 -0.001 0.000 1.217 125 L HN 0.562 nan 8.230 nan 0.000 0.478 126 S N 1.561 117.235 115.700 -0.043 0.000 2.537 126 S HA 0.142 4.612 4.470 0.000 0.000 0.286 126 S C -2.078 172.468 174.600 -0.089 0.000 1.299 126 S CA -0.808 57.358 58.200 -0.056 0.000 1.067 126 S CB 0.318 63.481 63.200 -0.061 0.000 0.864 126 S HN 0.042 nan 8.310 nan 0.000 0.494 127 P HA 0.097 nan 4.420 nan 0.000 0.265 127 P C -0.712 176.468 177.300 -0.199 0.000 1.193 127 P CA -0.359 62.643 63.100 -0.165 0.000 0.765 127 P CB 0.347 31.952 31.700 -0.159 0.000 0.823 128 L N 5.197 126.269 121.223 -0.252 0.000 2.307 128 L HA 0.454 4.794 4.340 0.000 0.000 0.282 128 L C -0.236 176.506 176.870 -0.213 0.000 1.051 128 L CA -0.226 54.446 54.840 -0.282 0.000 0.804 128 L CB 0.407 42.203 42.059 -0.438 0.000 1.197 128 L HN 0.278 nan 8.230 nan 0.000 0.431 129 I N 4.588 125.058 120.570 -0.166 0.000 2.466 129 I HA 0.370 4.540 4.170 0.000 0.000 0.289 129 I C -0.858 175.272 176.117 0.021 0.000 1.026 129 I CA -0.811 60.461 61.300 -0.047 0.000 1.078 129 I CB 1.997 39.929 38.000 -0.114 0.000 1.249 129 I HN 0.081 nan 8.210 nan 0.000 0.429 130 V N 5.532 125.557 119.914 0.185 0.000 2.250 130 V HA 0.239 4.359 4.120 0.000 0.000 0.268 130 V C 0.213 176.611 176.094 0.507 0.000 1.043 130 V CA -0.803 61.677 62.300 0.300 0.000 0.814 130 V CB 0.855 32.866 31.823 0.313 0.000 1.072 130 V HN 0.605 nan 8.190 nan 0.000 0.451 131 K N 2.400 122.963 120.400 0.271 0.000 2.484 131 K HA 0.093 4.413 4.320 0.000 0.000 0.280 131 K C 0.095 176.763 176.600 0.114 0.000 1.013 131 K CA 0.264 56.678 56.287 0.211 0.000 1.029 131 K CB 0.330 32.842 32.500 0.019 0.000 0.902 131 K HN 0.779 nan 8.250 nan 0.000 0.481 132 C N 7.375 126.536 119.300 -0.231 0.000 2.452 132 C HA 0.492 4.952 4.460 0.000 0.000 0.379 132 C C -2.154 172.584 174.990 -0.420 0.000 1.275 132 C CA -1.989 56.449 59.018 -0.968 0.000 2.056 132 C CB -0.033 26.528 27.740 -1.966 0.000 2.506 132 C HN 0.674 nan 8.230 nan 0.000 0.560 133 P HA 0.194 nan 4.420 nan 0.000 0.241 133 P C 0.347 177.578 177.300 -0.115 0.000 1.780 133 P CA -0.109 62.923 63.100 -0.113 0.000 1.111 133 P CB 0.123 31.814 31.700 -0.016 0.000 1.852 134 L N 1.404 122.546 121.223 -0.134 0.000 2.353 134 L HA -0.157 4.183 4.340 0.000 0.000 0.220 134 L C 2.089 178.921 176.870 -0.063 0.000 1.133 134 L CA 1.553 56.328 54.840 -0.108 0.000 0.798 134 L CB -1.292 40.705 42.059 -0.102 0.000 0.922 134 L HN 0.141 nan 8.230 nan 0.000 0.445 135 E N -0.186 119.986 120.200 -0.046 0.000 2.118 135 E HA -0.239 4.111 4.350 0.000 0.000 0.195 135 E C 2.122 178.712 176.600 -0.016 0.000 0.992 135 E CA 1.407 57.791 56.400 -0.027 0.000 0.804 135 E CB -0.349 29.343 29.700 -0.015 0.000 0.741 135 E HN 0.417 nan 8.360 nan 0.000 0.458 136 M N -0.419 119.176 119.600 -0.007 0.000 2.595 136 M HA 0.057 4.537 4.480 0.000 0.000 0.248 136 M C 0.154 176.460 176.300 0.010 0.000 1.119 136 M CA 0.611 55.920 55.300 0.015 0.000 1.079 136 M CB 0.361 32.989 32.600 0.047 0.000 1.472 136 M HN 0.059 nan 8.290 nan 0.000 0.501 137 M N -1.846 117.744 119.600 -0.016 0.000 2.708 137 M HA 0.423 4.903 4.480 0.000 0.000 0.280 137 M C -0.616 175.654 176.300 -0.049 0.000 1.095 137 M CA -0.762 54.527 55.300 -0.017 0.000 0.822 137 M CB 0.315 32.907 32.600 -0.014 0.000 1.698 137 M HN -0.373 nan 8.290 nan 0.000 0.475 138 Q N 2.517 122.282 119.800 -0.058 0.000 2.425 138 Q HA 0.351 4.691 4.340 0.000 0.000 0.254 138 Q C -2.073 173.860 176.000 -0.112 0.000 1.032 138 Q CA -1.902 53.825 55.803 -0.126 0.000 0.798 138 Q CB 1.312 29.976 28.738 -0.124 0.000 1.210 138 Q HN 0.293 nan 8.270 nan 0.000 0.491 139 P HA -0.083 nan 4.420 nan 0.000 0.223 139 P C -0.095 177.165 177.300 -0.066 0.000 1.151 139 P CA 0.617 63.667 63.100 -0.082 0.000 0.787 139 P CB 0.422 32.077 31.700 -0.075 0.000 0.788 140 R N 1.068 121.497 120.500 -0.118 0.000 2.370 140 R HA 0.118 4.458 4.340 0.000 0.000 0.309 140 R C 1.212 177.544 176.300 0.053 0.000 1.059 140 R CA 0.044 56.122 56.100 -0.037 0.000 0.981 140 R CB 0.496 30.747 30.300 -0.081 0.000 0.972 140 R HN 0.073 nan 8.270 nan 0.000 0.437 141 V N -0.726 119.225 119.914 0.062 0.000 3.660 141 V HA 0.299 4.419 4.120 0.000 0.000 0.276 141 V C 0.550 176.690 176.094 0.076 0.000 1.317 141 V CA 0.450 62.789 62.300 0.066 0.000 1.097 141 V CB -0.236 31.601 31.823 0.024 0.000 0.863 141 V HN 0.589 nan 8.190 nan 0.000 0.438 142 K N 0.258 120.715 120.400 0.095 0.000 2.588 142 K HA 0.545 4.865 4.320 0.000 0.000 0.250 142 K C -1.901 174.766 176.600 0.111 0.000 0.972 142 K CA -0.264 56.066 56.287 0.071 0.000 0.821 142 K CB 2.343 34.861 32.500 0.029 0.000 1.249 142 K HN 0.359 nan 8.250 nan 0.000 0.442 143 D N -0.254 120.202 120.400 0.093 0.000 2.752 143 D HA 0.276 4.916 4.640 0.000 0.000 0.313 143 D C 0.290 176.555 176.300 -0.058 0.000 1.225 143 D CA -0.414 53.663 54.000 0.128 0.000 0.976 143 D CB 1.957 42.961 40.800 0.341 0.000 1.443 143 D HN 0.238 nan 8.370 nan 0.000 0.515 144 S N -0.685 114.987 115.700 -0.047 0.000 2.507 144 S HA 0.076 4.546 4.470 0.000 0.000 0.235 144 S C 0.846 175.387 174.600 -0.098 0.000 0.988 144 S CA 0.449 58.595 58.200 -0.090 0.000 0.944 144 S CB -0.572 62.641 63.200 0.022 0.000 0.762 144 S HN 0.350 nan 8.310 nan 0.000 0.526 145 I N -1.901 118.571 120.570 -0.164 0.000 3.343 145 I HA 0.623 4.793 4.170 0.000 0.000 0.315 145 I C -1.125 174.798 176.117 -0.324 0.000 1.153 145 I CA -1.279 59.868 61.300 -0.255 0.000 0.952 145 I CB 1.857 39.653 38.000 -0.340 0.000 1.287 145 I HN -0.320 nan 8.210 nan 0.000 0.472 146 Q N 1.882 121.512 119.800 -0.283 0.000 2.509 146 Q HA 0.416 4.756 4.340 0.000 0.000 0.236 146 Q C -1.879 174.015 176.000 -0.177 0.000 1.073 146 Q CA -0.350 55.345 55.803 -0.180 0.000 0.867 146 Q CB 0.168 28.855 28.738 -0.085 0.000 1.181 146 Q HN 0.531 nan 8.270 nan 0.000 0.526 147 Y N 2.385 122.696 120.300 0.019 0.000 2.379 147 Y HA 0.106 4.656 4.550 0.000 0.000 0.337 147 Y C 0.666 176.579 175.900 0.020 0.000 1.238 147 Y CA -0.538 57.575 58.100 0.021 0.000 1.405 147 Y CB 0.706 39.181 38.460 0.024 0.000 1.310 147 Y HN 0.538 nan 8.280 nan 0.000 0.569 148 L N -0.513 120.821 121.223 0.185 0.000 2.906 148 L HA 0.280 4.620 4.340 0.000 0.000 0.255 148 L C -0.165 176.766 176.870 0.100 0.000 1.166 148 L CA -0.274 54.632 54.840 0.111 0.000 0.977 148 L CB -0.298 41.805 42.059 0.074 0.000 1.313 148 L HN 0.519 nan 8.230 nan 0.000 0.549 149 D N -1.277 119.191 120.400 0.112 0.000 2.788 149 D HA 0.165 4.805 4.640 0.000 0.000 0.289 149 D C 0.569 176.906 176.300 0.061 0.000 1.340 149 D CA -0.068 53.979 54.000 0.077 0.000 0.831 149 D CB 0.056 40.892 40.800 0.059 0.000 1.103 149 D HN 0.142 nan 8.370 nan 0.000 0.476 150 S N 0.468 116.214 115.700 0.077 0.000 2.608 150 S HA 0.407 4.877 4.470 0.000 0.000 0.261 150 S C -2.497 172.147 174.600 0.074 0.000 1.314 150 S CA -0.855 57.380 58.200 0.059 0.000 0.992 150 S CB 0.759 64.007 63.200 0.079 0.000 0.935 150 S HN -0.113 nan 8.310 nan 0.000 0.564 151 P HA 0.281 nan 4.420 nan 0.000 0.271 151 P C -1.017 176.405 177.300 0.202 0.000 1.216 151 P CA -0.110 63.071 63.100 0.134 0.000 0.771 151 P CB 0.351 32.090 31.700 0.066 0.000 0.864 152 K N 3.205 123.756 120.400 0.252 0.000 2.324 152 K HA 0.525 4.845 4.320 0.000 0.000 0.253 152 K C -1.370 175.377 176.600 0.245 0.000 0.932 152 K CA -0.817 55.592 56.287 0.202 0.000 0.799 152 K CB 1.256 33.834 32.500 0.129 0.000 1.154 152 K HN 0.417 nan 8.250 nan 0.000 0.425 153 L N 5.838 127.134 121.223 0.122 0.000 2.322 153 L HA 0.478 4.818 4.340 0.000 0.000 0.281 153 L C -1.482 175.318 176.870 -0.117 0.000 1.014 153 L CA -1.037 53.734 54.840 -0.115 0.000 0.815 153 L CB 1.241 43.147 42.059 -0.256 0.000 1.247 153 L HN 0.641 nan 8.230 nan 0.000 0.421 154 L N 5.514 126.635 121.223 -0.169 0.000 2.322 154 L HA 0.555 4.895 4.340 0.000 0.000 0.281 154 L C -0.939 175.851 176.870 -0.135 0.000 1.014 154 L CA -0.198 54.578 54.840 -0.107 0.000 0.815 154 L CB 1.958 43.976 42.059 -0.067 0.000 1.247 154 L HN 0.432 nan 8.230 nan 0.000 0.421 155 I N 1.880 122.399 120.570 -0.085 0.000 2.569 155 I HA 0.484 4.654 4.170 0.000 0.000 0.290 155 I C -0.515 175.579 176.117 -0.038 0.000 1.088 155 I CA -0.170 61.088 61.300 -0.069 0.000 1.047 155 I CB 2.419 40.385 38.000 -0.057 0.000 1.237 155 I HN 0.494 nan 8.210 nan 0.000 0.421 156 S N 6.979 122.660 115.700 -0.033 0.000 2.532 156 S HA 0.805 5.275 4.470 0.000 0.000 0.299 156 S C -1.141 173.455 174.600 -0.007 0.000 1.105 156 S CA -0.611 57.576 58.200 -0.021 0.000 1.018 156 S CB 1.098 64.279 63.200 -0.032 0.000 1.021 156 S HN 0.350 nan 8.310 nan 0.000 0.483 157 I N 3.650 124.221 120.570 0.003 0.000 2.406 157 I HA 0.376 4.546 4.170 0.000 0.000 0.290 157 I C -0.200 175.924 176.117 0.013 0.000 0.999 157 I CA -0.396 60.912 61.300 0.014 0.000 1.124 157 I CB 1.393 39.406 38.000 0.022 0.000 1.289 157 I HN 0.717 nan 8.210 nan 0.000 0.441 158 T N 5.675 120.240 114.554 0.017 0.000 2.842 158 T HA 0.663 5.013 4.350 0.000 0.000 0.308 158 T C 0.273 174.991 174.700 0.030 0.000 1.041 158 T CA -0.462 61.649 62.100 0.018 0.000 0.964 158 T CB 1.310 70.186 68.868 0.012 0.000 0.972 158 T HN 0.694 nan 8.240 nan 0.000 0.460 159 A N 2.966 125.803 122.820 0.030 0.000 2.279 159 A HA 0.683 5.003 4.320 0.000 0.000 0.303 159 A C 0.334 177.950 177.584 0.054 0.000 1.108 159 A CA -0.701 51.359 52.037 0.039 0.000 0.830 159 A CB 0.476 19.488 19.000 0.019 0.000 1.106 159 A HN 0.631 nan 8.150 nan 0.000 0.493 160 Q N 0.986 120.840 119.800 0.090 0.000 2.349 160 Q HA 0.129 4.469 4.340 0.000 0.000 0.287 160 Q C -1.356 174.698 176.000 0.090 0.000 1.044 160 Q CA -0.560 55.318 55.803 0.124 0.000 0.918 160 Q CB 0.589 29.486 28.738 0.266 0.000 1.242 160 Q HN 0.522 nan 8.270 nan 0.000 0.405 161 P HA -0.138 nan 4.420 nan 0.000 0.214 161 P C -0.190 177.151 177.300 0.068 0.000 1.163 161 P CA 1.337 64.471 63.100 0.056 0.000 0.883 161 P CB -0.190 31.538 31.700 0.046 0.000 0.788 162 T N -1.124 113.492 114.554 0.103 0.000 3.781 162 T HA 0.583 4.933 4.350 0.000 0.000 0.286 162 T C 0.648 175.466 174.700 0.197 0.000 1.277 162 T CA -0.683 61.495 62.100 0.130 0.000 1.136 162 T CB -0.740 68.213 68.868 0.140 0.000 1.202 162 T HN 0.250 nan 8.240 nan 0.000 0.884 163 A N 4.646 127.509 122.820 0.072 0.000 2.547 163 A HA 0.454 4.774 4.320 0.000 0.000 0.233 163 A C -1.518 175.882 177.584 -0.307 0.000 1.067 163 A CA -1.071 50.929 52.037 -0.061 0.000 0.763 163 A CB -0.243 18.715 19.000 -0.071 0.000 1.007 163 A HN 0.618 nan 8.150 nan 0.000 0.506 164 P HA 0.253 nan 4.420 nan 0.000 0.281 164 P C -2.060 174.945 177.300 -0.492 0.000 1.249 164 P CA -1.498 60.843 63.100 -1.265 0.000 0.810 164 P CB 0.456 31.192 31.700 -1.606 0.000 1.008 165 P HA -0.106 nan 4.420 nan 0.000 0.216 165 P C 0.387 177.622 177.300 -0.109 0.000 1.150 165 P CA 1.696 64.713 63.100 -0.139 0.000 0.843 165 P CB 0.099 31.760 31.700 -0.066 0.000 0.787 166 A N -1.649 121.097 122.820 -0.122 0.000 2.588 166 A HA 0.506 4.826 4.320 0.000 0.000 0.290 166 A C -0.633 176.924 177.584 -0.044 0.000 1.136 166 A CA -0.485 51.519 52.037 -0.055 0.000 0.681 166 A CB 0.444 19.440 19.000 -0.006 0.000 1.282 166 A HN -0.044 nan 8.150 nan 0.000 0.421 167 S N 0.217 115.935 115.700 0.029 0.000 3.116 167 S HA 0.029 4.499 4.470 0.000 0.000 0.367 167 S C 0.925 175.543 174.600 0.030 0.000 1.202 167 S CA 0.827 59.069 58.200 0.070 0.000 1.018 167 S CB 0.386 63.714 63.200 0.213 0.000 0.726 167 S HN 0.883 nan 8.310 nan 0.000 0.506 168 T N 1.220 115.784 114.554 0.016 0.000 3.081 168 T HA 0.172 4.522 4.350 0.000 0.000 0.255 168 T C 0.598 175.317 174.700 0.031 0.000 1.113 168 T CA 0.790 62.907 62.100 0.028 0.000 1.082 168 T CB -0.772 68.121 68.868 0.042 0.000 0.939 168 T HN 1.035 nan 8.240 nan 0.000 0.506 169 C N 0.233 119.540 119.300 0.013 0.000 3.249 169 C HA 0.618 5.078 4.460 0.000 0.000 0.358 169 C C -1.619 173.338 174.990 -0.055 0.000 1.187 169 C CA -1.896 57.120 59.018 -0.003 0.000 1.170 169 C CB 0.257 28.006 27.740 0.015 0.000 1.478 169 C HN 0.079 nan 8.230 nan 0.000 0.508 170 I N 2.191 122.717 120.570 -0.074 0.000 2.412 170 I HA 0.578 4.748 4.170 0.000 0.000 0.296 170 I C -0.313 175.818 176.117 0.023 0.000 0.987 170 I CA -0.721 60.474 61.300 -0.176 0.000 1.180 170 I CB 1.489 39.294 38.000 -0.324 0.000 1.340 170 I HN 0.637 nan 8.210 nan 0.000 0.455 171 I N 4.950 125.505 120.570 -0.024 0.000 2.389 171 I HA 0.369 4.539 4.170 0.000 0.000 0.288 171 I C 0.460 176.620 176.117 0.070 0.000 0.999 171 I CA -0.017 61.319 61.300 0.061 0.000 1.129 171 I CB 1.842 39.857 38.000 0.025 0.000 1.288 171 I HN 0.683 nan 8.210 nan 0.000 0.444 172 T N 3.217 117.870 114.554 0.165 0.000 2.924 172 T HA 0.867 5.217 4.350 0.000 0.000 0.291 172 T C -0.782 173.981 174.700 0.105 0.000 1.045 172 T CA -0.783 61.389 62.100 0.121 0.000 1.015 172 T CB 1.786 70.718 68.868 0.107 0.000 1.103 172 T HN 0.145 nan 8.240 nan 0.000 0.496 173 V N 2.326 122.274 119.914 0.056 0.000 2.483 173 V HA 0.638 4.758 4.120 0.000 0.000 0.297 173 V C -0.225 175.743 176.094 -0.210 0.000 1.027 173 V CA -0.744 61.551 62.300 -0.008 0.000 0.855 173 V CB 1.574 33.493 31.823 0.161 0.000 0.995 173 V HN 1.173 nan 8.190 nan 0.000 0.424 174 S N 2.508 117.743 115.700 -0.775 0.000 2.607 174 S HA 1.016 5.486 4.470 0.000 0.000 0.303 174 S C 0.194 173.762 174.600 -1.719 0.000 1.086 174 S CA -0.302 57.144 58.200 -1.256 0.000 0.995 174 S CB 2.264 64.792 63.200 -1.121 0.000 1.084 174 S HN 1.288 nan 8.310 nan 0.000 0.507 175 G N -0.013 107.682 108.800 -1.842 0.000 2.428 175 G HA2 0.578 4.538 3.960 0.000 0.000 0.304 175 G HA3 0.578 4.538 3.960 0.000 0.000 0.304 175 G C -1.792 172.660 174.900 -0.748 0.000 1.303 175 G CA -0.589 43.850 45.100 -1.101 0.000 0.825 175 G HN 0.719 nan 8.290 nan 0.000 0.484 176 T N 0.441 114.886 114.554 -0.181 0.000 2.916 176 T HA 0.635 4.985 4.350 0.000 0.000 0.298 176 T C -0.540 174.230 174.700 0.117 0.000 1.031 176 T CA -0.339 61.770 62.100 0.015 0.000 0.993 176 T CB 1.474 70.352 68.868 0.016 0.000 1.045 176 T HN 0.500 nan 8.240 nan 0.000 0.454 177 L N 1.497 122.807 121.223 0.145 0.000 2.330 177 L HA 0.777 5.117 4.340 0.000 0.000 0.271 177 L C 0.270 177.151 176.870 0.019 0.000 1.013 177 L CA -0.883 54.005 54.840 0.080 0.000 0.816 177 L CB 1.976 44.071 42.059 0.059 0.000 1.287 177 L HN 0.564 nan 8.230 nan 0.000 0.435 178 S N 2.399 118.098 115.700 -0.002 0.000 2.542 178 S HA 0.672 5.142 4.470 0.000 0.000 0.245 178 S C -0.540 174.040 174.600 -0.033 0.000 1.325 178 S CA -0.666 57.532 58.200 -0.004 0.000 1.176 178 S CB 0.176 63.396 63.200 0.033 0.000 1.045 178 S HN 0.462 nan 8.310 nan 0.000 0.481 179 M N 4.279 123.789 119.600 -0.149 0.000 2.613 179 M HA 0.681 5.161 4.480 0.000 0.000 0.301 179 M C 0.154 176.417 176.300 -0.061 0.000 1.205 179 M CA -0.646 54.501 55.300 -0.256 0.000 0.950 179 M CB 1.407 33.600 32.600 -0.680 0.000 1.585 179 M HN 0.736 nan 8.290 nan 0.000 0.490 180 H N -2.783 116.367 119.070 0.133 0.000 2.904 180 H HA 0.341 4.897 4.556 0.000 0.000 0.290 180 H C -1.229 174.375 175.328 0.459 0.000 1.437 180 H CA -0.965 55.278 56.048 0.324 0.000 1.147 180 H CB 0.601 30.476 29.762 0.188 0.000 1.824 180 H HN 0.652 nan 8.280 nan 0.000 0.505 181 S N 2.283 118.384 115.700 0.668 0.000 3.442 181 S HA -0.117 4.353 4.470 0.000 0.000 0.444 181 S C -2.499 172.299 174.600 0.331 0.000 0.738 181 S CA 0.215 58.709 58.200 0.491 0.000 1.342 181 S CB -0.640 62.892 63.200 0.553 0.000 1.270 181 S HN 0.591 nan 8.310 nan 0.000 0.695 182 P HA 0.202 nan 4.420 nan 0.000 0.271 182 P C -0.172 177.128 177.300 0.001 0.000 1.218 182 P CA -0.370 62.721 63.100 -0.016 0.000 0.780 182 P CB 0.619 32.268 31.700 -0.086 0.000 0.901 183 L N 3.462 124.661 121.223 -0.040 0.000 2.275 183 L HA 0.281 4.621 4.340 0.000 0.000 0.288 183 L C 0.259 177.142 176.870 0.022 0.000 1.046 183 L CA -1.095 53.741 54.840 -0.006 0.000 0.805 183 L CB 0.540 42.589 42.059 -0.017 0.000 1.193 183 L HN 0.240 nan 8.230 nan 0.000 0.426 184 I N 4.294 124.873 120.570 0.016 0.000 2.556 184 I HA 0.279 4.449 4.170 0.000 0.000 0.284 184 I C 0.549 176.686 176.117 0.034 0.000 1.114 184 I CA 0.954 62.267 61.300 0.023 0.000 1.418 184 I CB 1.274 39.281 38.000 0.011 0.000 1.394 184 I HN 0.599 nan 8.210 nan 0.000 0.552 185 T N 3.018 117.609 114.554 0.062 0.000 2.658 185 T HA 0.161 4.511 4.350 0.000 0.000 0.306 185 T C -1.589 173.158 174.700 0.078 0.000 1.544 185 T CA -0.753 61.382 62.100 0.058 0.000 0.991 185 T CB 0.960 69.856 68.868 0.046 0.000 1.774 185 T HN 0.475 nan 8.240 nan 0.000 0.479 186 D N 1.581 122.019 120.400 0.064 0.000 2.398 186 D HA 0.207 4.847 4.640 0.000 0.000 0.250 186 D C 1.499 177.874 176.300 0.125 0.000 1.287 186 D CA 0.807 54.845 54.000 0.063 0.000 0.992 186 D CB 0.778 41.599 40.800 0.034 0.000 1.071 186 D HN 0.575 nan 8.370 nan 0.000 0.514 187 T N 1.001 115.620 114.554 0.108 0.000 2.915 187 T HA -0.164 4.186 4.350 0.000 0.000 0.269 187 T C 1.828 176.571 174.700 0.071 0.000 1.071 187 T CA 1.505 63.663 62.100 0.096 0.000 1.132 187 T CB -0.132 68.724 68.868 -0.021 0.000 0.878 187 T HN 0.290 nan 8.240 nan 0.000 0.479 188 S N 0.502 116.231 115.700 0.049 0.000 2.296 188 S HA -0.132 4.338 4.470 0.000 0.000 0.442 188 S C 0.814 175.440 174.600 0.044 0.000 0.989 188 S CA 1.972 60.192 58.200 0.034 0.000 2.572 188 S CB -1.086 62.130 63.200 0.027 0.000 1.879 188 S HN 0.754 nan 8.310 nan 0.000 0.479 189 T N 0.000 114.584 114.554 0.050 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.131 62.100 0.052 0.000 1.349 189 T CB 0.000 68.886 68.868 0.030 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658