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 1a5f_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVALQQSGAE LVKPGASVKL ScAASGFTIK DAYMHWVKQK PEQGLEWIGR DATA SEQUENCE IDSGSSNTNY DPTFKGKATI TADDSSNTAY LQMSSLTSED TAVYYcARVX DATA SEQUENCE XXXXYAMDYW GQGTSVTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVSV PTSTETVTcN DATA SEQUENCE VAHAPSSTKV DKKIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 V N 0.858 120.746 119.914 -0.043 0.000 2.442 2 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 2 V C 0.391 176.423 176.094 -0.104 0.000 0.989 2 V CA 1.180 63.373 62.300 -0.178 0.000 1.123 2 V CB -1.086 30.403 31.823 -0.556 0.000 1.008 2 V HN 0.714 nan 8.190 nan 0.000 0.469 3 A N 6.221 129.029 122.820 -0.021 0.000 2.515 3 A HA 0.883 5.202 4.320 -0.000 0.000 0.298 3 A C -0.985 176.618 177.584 0.032 0.000 1.059 3 A CA -0.629 51.411 52.037 0.005 0.000 0.698 3 A CB 1.631 20.640 19.000 0.015 0.000 1.289 3 A HN 0.664 nan 8.150 nan 0.000 0.404 4 L N 2.598 123.832 121.223 0.019 0.000 2.417 4 L HA 0.289 4.628 4.340 -0.000 0.000 0.259 4 L C -0.268 176.614 176.870 0.019 0.000 1.023 4 L CA -0.403 54.441 54.840 0.007 0.000 0.901 4 L CB 1.489 43.531 42.059 -0.028 0.000 1.227 4 L HN 0.696 nan 8.230 nan 0.000 0.454 5 Q N 3.361 123.169 119.800 0.013 0.000 2.286 5 Q HA 0.158 4.497 4.340 -0.000 0.000 0.265 5 Q C -0.128 175.897 176.000 0.041 0.000 1.080 5 Q CA 0.252 56.070 55.803 0.025 0.000 0.906 5 Q CB 1.725 30.470 28.738 0.013 0.000 1.227 5 Q HN 0.591 nan 8.270 nan 0.000 0.409 6 Q N 0.283 120.125 119.800 0.070 0.000 3.065 6 Q HA 0.337 4.677 4.340 -0.000 0.000 0.207 6 Q C 0.581 176.640 176.000 0.099 0.000 1.165 6 Q CA -0.200 55.667 55.803 0.108 0.000 0.371 6 Q CB 0.454 29.279 28.738 0.144 0.000 5.665 6 Q HN 0.503 nan 8.270 nan 0.000 0.313 7 S N -2.153 113.610 115.700 0.106 0.000 2.692 7 S HA 0.279 4.749 4.470 -0.000 0.000 0.269 7 S C 0.865 175.505 174.600 0.066 0.000 1.080 7 S CA 0.362 58.611 58.200 0.081 0.000 1.058 7 S CB 1.686 64.938 63.200 0.087 0.000 0.982 7 S HN 0.814 nan 8.310 nan 0.000 0.534 8 G N 2.025 110.870 108.800 0.075 0.000 3.079 8 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 8 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 8 G C 0.082 175.005 174.900 0.040 0.000 1.335 8 G CA -0.083 45.050 45.100 0.054 0.000 0.822 8 G HN 1.521 nan 8.290 nan 0.000 0.545 9 A N -0.613 122.228 122.820 0.035 0.000 2.604 9 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 9 A C -1.038 176.563 177.584 0.028 0.000 1.067 9 A CA 0.541 52.593 52.037 0.025 0.000 0.683 9 A CB 1.623 20.619 19.000 -0.007 0.000 1.281 9 A HN 0.863 nan 8.150 nan 0.000 0.407 10 E N -0.284 119.935 120.200 0.032 0.000 2.347 10 E HA 0.464 4.814 4.350 -0.000 0.000 0.285 10 E C -1.924 174.699 176.600 0.039 0.000 0.925 10 E CA -0.442 55.977 56.400 0.032 0.000 0.779 10 E CB 2.317 32.038 29.700 0.035 0.000 1.233 10 E HN 0.676 nan 8.360 nan 0.000 0.414 11 L N 4.804 126.053 121.223 0.042 0.000 2.276 11 L HA 0.597 4.936 4.340 -0.000 0.000 0.286 11 L C -1.251 175.662 176.870 0.072 0.000 1.024 11 L CA -0.629 54.257 54.840 0.077 0.000 0.826 11 L CB 1.270 43.398 42.059 0.114 0.000 1.211 11 L HN 0.397 nan 8.230 nan 0.000 0.422 12 V N 4.729 124.683 119.914 0.067 0.000 2.732 12 V HA 0.823 4.943 4.120 -0.000 0.000 0.310 12 V C 0.389 176.515 176.094 0.052 0.000 1.053 12 V CA 0.067 62.391 62.300 0.041 0.000 0.957 12 V CB 1.424 33.256 31.823 0.015 0.000 1.018 12 V HN 0.937 nan 8.190 nan 0.000 0.452 13 K N 6.197 126.616 120.400 0.031 0.000 2.102 13 K HA 0.677 4.996 4.320 -0.000 0.000 0.244 13 K C -2.585 174.022 176.600 0.012 0.000 1.021 13 K CA -1.194 55.106 56.287 0.021 0.000 0.913 13 K CB -0.208 32.296 32.500 0.006 0.000 1.062 13 K HN 0.817 nan 8.250 nan 0.000 0.485 14 P HA 0.254 nan 4.420 nan 0.000 0.274 14 P C 0.897 178.192 177.300 -0.009 0.000 1.246 14 P CA 1.211 64.310 63.100 -0.001 0.000 0.795 14 P CB 0.969 32.664 31.700 -0.007 0.000 1.006 15 G N 0.263 109.057 108.800 -0.011 0.000 2.435 15 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.245 15 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.245 15 G C 0.555 175.442 174.900 -0.021 0.000 1.073 15 G CA 0.412 45.502 45.100 -0.016 0.000 0.638 15 G HN 0.900 nan 8.290 nan 0.000 0.521 16 A N -0.037 122.771 122.820 -0.020 0.000 2.366 16 A HA 0.682 5.001 4.320 -0.000 0.000 0.250 16 A C 0.644 178.205 177.584 -0.039 0.000 1.099 16 A CA 1.232 53.254 52.037 -0.026 0.000 0.794 16 A CB 0.477 19.465 19.000 -0.020 0.000 1.056 16 A HN 1.141 nan 8.150 nan 0.000 0.499 17 S N -0.967 114.704 115.700 -0.049 0.000 2.473 17 S HA 0.551 5.021 4.470 -0.000 0.000 0.307 17 S C -0.999 173.553 174.600 -0.080 0.000 1.094 17 S CA -0.466 57.691 58.200 -0.071 0.000 1.070 17 S CB 1.449 64.605 63.200 -0.073 0.000 1.019 17 S HN 0.953 nan 8.310 nan 0.000 0.480 18 V N 4.547 124.396 119.914 -0.108 0.000 2.577 18 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 18 V C -0.727 175.277 176.094 -0.149 0.000 1.042 18 V CA -0.785 61.450 62.300 -0.109 0.000 0.872 18 V CB 1.719 33.493 31.823 -0.083 0.000 0.998 18 V HN 0.805 nan 8.190 nan 0.000 0.423 19 K N 7.184 127.513 120.400 -0.118 0.000 2.172 19 K HA 0.557 4.877 4.320 -0.000 0.000 0.276 19 K C -1.672 174.899 176.600 -0.049 0.000 1.013 19 K CA -0.401 55.816 56.287 -0.117 0.000 0.913 19 K CB 1.206 33.634 32.500 -0.119 0.000 1.055 19 K HN 0.714 nan 8.250 nan 0.000 0.461 20 L N 2.699 123.885 121.223 -0.063 0.000 2.341 20 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 20 L C -0.123 176.864 176.870 0.195 0.000 1.005 20 L CA -0.846 54.012 54.840 0.029 0.000 0.818 20 L CB 2.079 44.103 42.059 -0.058 0.000 1.259 20 L HN 0.618 nan 8.230 nan 0.000 0.418 21 S N 0.615 116.468 115.700 0.254 0.000 2.672 21 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 21 S C -0.470 174.230 174.600 0.167 0.000 1.207 21 S CA -0.600 57.692 58.200 0.153 0.000 1.002 21 S CB 1.815 65.118 63.200 0.172 0.000 0.998 21 S HN 0.743 nan 8.310 nan 0.000 0.542 22 c N 2.573 121.177 118.600 0.006 0.000 3.384 22 c HA 0.627 5.197 4.570 -0.000 0.000 0.294 22 c C 0.245 174.284 174.090 -0.086 0.000 1.062 22 c CA -0.741 55.591 56.329 0.004 0.000 1.325 22 c CB -1.698 40.795 42.510 -0.028 0.000 1.793 22 c HN 1.008 nan 8.230 nan 0.000 0.563 23 A N 3.365 126.144 122.820 -0.068 0.000 2.545 23 A HA 0.534 4.854 4.320 -0.000 0.000 0.253 23 A C 0.703 178.244 177.584 -0.071 0.000 1.074 23 A CA 0.931 52.921 52.037 -0.080 0.000 0.760 23 A CB 0.106 19.078 19.000 -0.047 0.000 1.005 23 A HN 1.801 nan 8.150 nan 0.000 0.506 24 A N 2.896 125.641 122.820 -0.126 0.000 2.306 24 A HA 0.860 5.180 4.320 -0.000 0.000 0.330 24 A C 0.363 177.812 177.584 -0.225 0.000 1.146 24 A CA 0.151 52.109 52.037 -0.131 0.000 0.827 24 A CB 0.907 19.712 19.000 -0.325 0.000 1.178 24 A HN 2.093 nan 8.150 nan 0.000 0.490 25 S N -0.929 114.696 115.700 -0.125 0.000 2.607 25 S HA 0.722 5.192 4.470 -0.000 0.000 0.273 25 S C 0.537 175.143 174.600 0.010 0.000 1.148 25 S CA 0.170 58.295 58.200 -0.124 0.000 0.833 25 S CB 1.098 64.267 63.200 -0.051 0.000 1.130 25 S HN 2.639 nan 8.310 nan 0.000 0.470 26 G N 0.122 108.912 108.800 -0.017 0.000 2.267 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.257 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.257 26 G C -0.136 174.846 174.900 0.137 0.000 0.998 26 G CA 0.852 45.990 45.100 0.063 0.000 0.620 26 G HN 2.016 nan 8.290 nan 0.000 0.529 27 F N -0.556 119.325 119.950 -0.116 0.000 2.645 27 F HA 0.767 5.294 4.527 -0.000 0.000 0.310 27 F C -0.372 175.376 175.800 -0.086 0.000 1.102 27 F CA -1.058 56.881 58.000 -0.102 0.000 0.952 27 F CB 0.736 39.651 39.000 -0.141 0.000 1.326 27 F HN 0.108 nan 8.300 nan 0.000 0.456 28 T N 3.291 117.674 114.554 -0.285 0.000 2.767 28 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 28 T C 1.754 176.290 174.700 -0.273 0.000 0.963 28 T CA -0.199 61.697 62.100 -0.339 0.000 1.019 28 T CB 1.014 69.803 68.868 -0.132 0.000 0.923 28 T HN 0.817 nan 8.240 nan 0.000 0.468 29 I N 1.512 121.846 120.570 -0.393 0.000 2.194 29 I HA -0.214 3.956 4.170 -0.000 0.000 0.246 29 I C 2.417 178.550 176.117 0.026 0.000 1.093 29 I CA 1.340 62.585 61.300 -0.092 0.000 1.355 29 I CB -0.389 37.554 38.000 -0.095 0.000 1.046 29 I HN 0.553 nan 8.210 nan 0.000 0.413 30 K N 1.804 122.194 120.400 -0.017 0.000 2.077 30 K HA -0.276 4.044 4.320 -0.000 0.000 0.213 30 K C 1.260 177.890 176.600 0.049 0.000 1.051 30 K CA 2.714 59.010 56.287 0.016 0.000 0.929 30 K CB -0.385 32.112 32.500 -0.006 0.000 0.715 30 K HN 0.706 nan 8.250 nan 0.000 0.451 31 D N -0.890 119.545 120.400 0.060 0.000 2.328 31 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 31 D C 0.314 176.695 176.300 0.136 0.000 1.066 31 D CA 0.300 54.350 54.000 0.085 0.000 0.861 31 D CB 0.590 41.432 40.800 0.070 0.000 0.912 31 D HN 0.305 nan 8.370 nan 0.000 0.521 32 A N 0.252 123.177 122.820 0.175 0.000 3.458 32 A HA 0.738 5.058 4.320 -0.000 0.000 0.205 32 A C -1.574 176.174 177.584 0.274 0.000 1.060 32 A CA -0.932 51.248 52.037 0.239 0.000 0.829 32 A CB 0.763 19.882 19.000 0.199 0.000 1.419 32 A HN 0.237 nan 8.150 nan 0.000 0.644 33 Y N -2.529 117.777 120.300 0.009 0.000 2.298 33 Y HA 0.696 5.245 4.550 -0.000 0.000 0.322 33 Y C -0.919 174.926 175.900 -0.092 0.000 1.138 33 Y CA -1.607 56.469 58.100 -0.040 0.000 1.127 33 Y CB 0.187 38.586 38.460 -0.102 0.000 1.178 33 Y HN 0.586 nan 8.280 nan 0.000 0.428 34 M N 3.922 123.418 119.600 -0.173 0.000 2.243 34 M HA 0.367 4.847 4.480 -0.000 0.000 0.341 34 M C -1.006 175.197 176.300 -0.160 0.000 1.130 34 M CA 0.444 55.594 55.300 -0.250 0.000 1.162 34 M CB 0.252 32.778 32.600 -0.124 0.000 1.497 34 M HN 0.890 nan 8.290 nan 0.000 0.456 35 H N 1.136 120.064 119.070 -0.237 0.000 2.616 35 H HA 0.555 5.111 4.556 -0.000 0.000 0.353 35 H C -1.703 173.499 175.328 -0.210 0.000 1.170 35 H CA -0.391 55.659 56.048 0.002 0.000 1.212 35 H CB 1.307 31.037 29.762 -0.054 0.000 1.653 35 H HN 0.704 nan 8.280 nan 0.000 0.537 36 W N 1.638 123.086 121.300 0.246 0.000 2.839 36 W HA 0.542 5.202 4.660 -0.000 0.000 0.334 36 W C -1.410 175.171 176.519 0.103 0.000 1.064 36 W CA -0.496 56.913 57.345 0.108 0.000 1.236 36 W CB 1.680 31.148 29.460 0.012 0.000 1.405 36 W HN 0.203 nan 8.180 nan 0.000 0.478 37 V N 3.323 123.475 119.914 0.396 0.000 2.735 37 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 37 V C -0.457 175.815 176.094 0.295 0.000 1.061 37 V CA -1.511 61.008 62.300 0.365 0.000 0.913 37 V CB 1.905 34.015 31.823 0.477 0.000 1.005 37 V HN 0.385 nan 8.190 nan 0.000 0.428 38 K N 3.098 123.587 120.400 0.149 0.000 2.274 38 K HA 0.602 4.922 4.320 -0.000 0.000 0.262 38 K C -1.047 175.555 176.600 0.005 0.000 0.961 38 K CA -0.638 55.609 56.287 -0.067 0.000 0.833 38 K CB 1.547 34.053 32.500 0.009 0.000 1.102 38 K HN 0.663 nan 8.250 nan 0.000 0.436 39 Q N 4.007 123.720 119.800 -0.146 0.000 2.339 39 Q HA 0.271 4.611 4.340 -0.000 0.000 0.268 39 Q C -1.576 174.356 176.000 -0.114 0.000 1.027 39 Q CA -0.408 55.374 55.803 -0.036 0.000 0.759 39 Q CB 1.294 30.053 28.738 0.034 0.000 1.244 39 Q HN 0.438 nan 8.270 nan 0.000 0.464 40 K N 4.465 124.845 120.400 -0.033 0.000 2.118 40 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 40 K C -2.240 174.356 176.600 -0.007 0.000 1.000 40 K CA -2.070 54.201 56.287 -0.027 0.000 0.929 40 K CB 0.724 33.235 32.500 0.019 0.000 1.021 40 K HN 0.527 nan 8.250 nan 0.000 0.463 41 P HA -0.154 nan 4.420 nan 0.000 0.261 41 P C -0.417 176.898 177.300 0.025 0.000 1.183 41 P CA 0.821 63.929 63.100 0.013 0.000 0.761 41 P CB 0.668 32.384 31.700 0.027 0.000 0.785 42 E N -0.131 120.084 120.200 0.025 0.000 3.253 42 E HA -0.296 4.054 4.350 -0.000 0.000 0.284 42 E C -0.133 176.485 176.600 0.029 0.000 0.958 42 E CA 1.077 57.494 56.400 0.029 0.000 0.917 42 E CB -0.348 29.373 29.700 0.035 0.000 1.466 42 E HN 0.615 nan 8.360 nan 0.000 0.455 43 Q N -1.372 118.446 119.800 0.030 0.000 2.934 43 Q HA 0.630 4.970 4.340 -0.000 0.000 0.219 43 Q C 0.476 176.499 176.000 0.040 0.000 1.024 43 Q CA -0.234 55.591 55.803 0.036 0.000 0.928 43 Q CB 1.350 30.112 28.738 0.041 0.000 1.594 43 Q HN 0.133 nan 8.270 nan 0.000 0.485 44 G N -0.131 108.700 108.800 0.051 0.000 2.557 44 G HA2 0.512 4.472 3.960 -0.000 0.000 0.302 44 G HA3 0.512 4.472 3.960 -0.000 0.000 0.302 44 G C -0.833 174.119 174.900 0.087 0.000 1.311 44 G CA -0.683 44.452 45.100 0.059 0.000 1.030 44 G HN 0.351 nan 8.290 nan 0.000 0.509 45 L N 0.528 121.811 121.223 0.099 0.000 2.349 45 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 45 L C 0.100 177.086 176.870 0.193 0.000 1.115 45 L CA -0.098 54.834 54.840 0.152 0.000 0.820 45 L CB 0.999 43.140 42.059 0.136 0.000 1.135 45 L HN 0.764 nan 8.230 nan 0.000 0.445 46 E N 2.574 122.918 120.200 0.240 0.000 2.291 46 E HA 0.160 4.510 4.350 -0.000 0.000 0.276 46 E C -1.599 175.190 176.600 0.315 0.000 0.896 46 E CA -0.933 55.643 56.400 0.294 0.000 0.774 46 E CB 1.046 30.937 29.700 0.317 0.000 1.227 46 E HN 0.406 nan 8.360 nan 0.000 0.413 47 W N 4.831 126.215 121.300 0.139 0.000 2.218 47 W HA 0.339 4.999 4.660 -0.000 0.000 0.326 47 W C -0.144 176.317 176.519 -0.096 0.000 1.276 47 W CA -0.369 57.016 57.345 0.067 0.000 1.210 47 W CB 0.690 30.213 29.460 0.105 0.000 1.143 47 W HN 0.748 nan 8.180 nan 0.000 0.563 48 I N 3.125 123.247 120.570 -0.747 0.000 2.962 48 I HA 0.425 4.595 4.170 -0.000 0.000 0.246 48 I C 1.269 176.723 176.117 -1.105 0.000 1.091 48 I CA 0.690 61.310 61.300 -1.132 0.000 1.469 48 I CB -0.317 37.199 38.000 -0.806 0.000 1.324 48 I HN 0.528 nan 8.210 nan 0.000 0.461 49 G N 0.732 108.810 108.800 -1.203 0.000 2.349 49 G HA2 0.541 4.500 3.960 -0.000 0.000 0.294 49 G HA3 0.541 4.500 3.960 -0.000 0.000 0.294 49 G C -1.784 173.102 174.900 -0.024 0.000 1.380 49 G CA -0.887 43.653 45.100 -0.933 0.000 0.811 49 G HN 0.283 nan 8.290 nan 0.000 0.519 50 R N -0.785 119.936 120.500 0.368 0.000 2.564 50 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 50 R C -0.970 175.513 176.300 0.306 0.000 1.031 50 R CA -0.876 55.498 56.100 0.457 0.000 0.904 50 R CB 2.035 32.666 30.300 0.551 0.000 1.199 50 R HN 0.628 nan 8.270 nan 0.000 0.443 51 I N 2.813 123.553 120.570 0.283 0.000 2.322 51 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 51 I C -0.555 175.670 176.117 0.181 0.000 1.060 51 I CA -0.248 61.176 61.300 0.207 0.000 1.309 51 I CB 0.642 38.773 38.000 0.219 0.000 1.415 51 I HN 0.743 nan 8.210 nan 0.000 0.492 52 D N 5.592 126.080 120.400 0.147 0.000 2.468 52 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 52 D C 0.870 177.232 176.300 0.103 0.000 1.155 52 D CA 0.022 54.108 54.000 0.142 0.000 0.924 52 D CB 1.127 41.974 40.800 0.078 0.000 1.029 52 D HN 0.513 nan 8.370 nan 0.000 0.515 53 S N 2.365 118.132 115.700 0.113 0.000 2.378 53 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 53 S C 1.981 176.619 174.600 0.064 0.000 1.037 53 S CA 1.410 59.660 58.200 0.085 0.000 1.069 53 S CB -0.696 62.552 63.200 0.080 0.000 1.006 53 S HN 0.723 nan 8.310 nan 0.000 0.423 54 G N 1.465 110.305 108.800 0.066 0.000 2.764 54 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 54 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 54 G C 1.305 176.226 174.900 0.035 0.000 1.259 54 G CA 1.589 46.718 45.100 0.047 0.000 0.793 54 G HN 0.593 nan 8.290 nan 0.000 0.633 55 S N 0.451 116.170 115.700 0.031 0.000 2.727 55 S HA 0.247 4.717 4.470 -0.000 0.000 0.226 55 S C 1.540 176.151 174.600 0.019 0.000 0.963 55 S CA 1.001 59.212 58.200 0.018 0.000 0.950 55 S CB -0.001 63.203 63.200 0.008 0.000 0.779 55 S HN 0.546 nan 8.310 nan 0.000 0.532 56 S N 0.511 116.228 115.700 0.028 0.000 3.011 56 S HA -0.214 4.256 4.470 -0.000 0.000 0.278 56 S C 0.390 175.003 174.600 0.022 0.000 1.300 56 S CA 0.953 59.170 58.200 0.027 0.000 1.248 56 S CB -1.490 61.721 63.200 0.018 0.000 1.517 56 S HN 0.726 nan 8.310 nan 0.000 0.685 57 N N 1.249 119.960 118.700 0.019 0.000 2.444 57 N HA 0.468 5.208 4.740 -0.000 0.000 0.255 57 N C -0.081 175.436 175.510 0.011 0.000 1.255 57 N CA 1.305 54.358 53.050 0.006 0.000 0.933 57 N CB 0.933 39.421 38.487 0.002 0.000 1.143 57 N HN 0.269 nan 8.380 nan 0.000 0.453 58 T N 1.296 115.827 114.554 -0.038 0.000 3.867 58 T HA 0.181 4.531 4.350 -0.000 0.000 0.308 58 T C -1.799 172.739 174.700 -0.269 0.000 0.716 58 T CA -1.008 61.047 62.100 -0.075 0.000 1.031 58 T CB -0.836 68.001 68.868 -0.050 0.000 1.062 58 T HN 0.614 nan 8.240 nan 0.000 0.482 59 N N 4.355 122.986 118.700 -0.115 0.000 2.438 59 N HA 0.352 5.092 4.740 -0.000 0.000 0.282 59 N C -0.700 174.740 175.510 -0.117 0.000 1.037 59 N CA -0.390 52.577 53.050 -0.137 0.000 0.942 59 N CB 1.052 39.587 38.487 0.079 0.000 1.136 59 N HN 0.304 nan 8.380 nan 0.000 0.481 60 Y N 0.009 120.293 120.300 -0.027 0.000 2.486 60 Y HA 0.341 4.891 4.550 -0.000 0.000 0.356 60 Y C 0.674 176.490 175.900 -0.139 0.000 1.330 60 Y CA -0.936 57.055 58.100 -0.182 0.000 1.557 60 Y CB 0.354 38.774 38.460 -0.067 0.000 1.647 60 Y HN 0.469 nan 8.280 nan 0.000 0.585 61 D N 0.053 120.542 120.400 0.148 0.000 2.344 61 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 61 D C -2.063 174.388 176.300 0.252 0.000 1.064 61 D CA -2.162 51.988 54.000 0.250 0.000 0.829 61 D CB 1.983 43.035 40.800 0.420 0.000 1.129 61 D HN 0.065 nan 8.370 nan 0.000 0.506 62 P HA -0.161 nan 4.420 nan 0.000 0.218 62 P C 1.062 178.402 177.300 0.067 0.000 1.150 62 P CA 1.432 64.608 63.100 0.126 0.000 0.841 62 P CB 0.124 31.885 31.700 0.101 0.000 0.784 63 T N -4.022 110.553 114.554 0.036 0.000 3.439 63 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 63 T C 0.467 174.855 174.700 -0.519 0.000 1.108 63 T CA 0.478 62.464 62.100 -0.190 0.000 0.982 63 T CB -1.185 67.562 68.868 -0.202 0.000 1.024 63 T HN -0.066 nan 8.240 nan 0.000 0.573 64 F N -1.322 118.615 119.950 -0.022 0.000 2.885 64 F HA 0.374 4.901 4.527 -0.000 0.000 0.389 64 F C 1.492 177.203 175.800 -0.148 0.000 0.904 64 F CA -0.686 57.257 58.000 -0.096 0.000 1.047 64 F CB -0.162 38.746 39.000 -0.153 0.000 1.113 64 F HN -0.002 nan 8.300 nan 0.000 0.579 65 K N 1.191 121.647 120.400 0.094 0.000 2.113 65 K HA -0.284 4.036 4.320 -0.000 0.000 0.224 65 K C 2.085 178.698 176.600 0.022 0.000 0.975 65 K CA 2.551 58.902 56.287 0.108 0.000 0.973 65 K CB -1.198 31.377 32.500 0.125 0.000 0.867 65 K HN 0.366 nan 8.250 nan 0.000 0.470 66 G N -0.673 108.128 108.800 0.001 0.000 2.396 66 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 66 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 66 G C 1.487 176.349 174.900 -0.063 0.000 1.166 66 G CA 1.083 46.173 45.100 -0.017 0.000 0.793 66 G HN 0.362 nan 8.290 nan 0.000 0.533 67 K N 1.263 121.623 120.400 -0.067 0.000 2.020 67 K HA 0.028 4.348 4.320 -0.000 0.000 0.212 67 K C 1.195 177.706 176.600 -0.149 0.000 1.050 67 K CA 1.329 57.569 56.287 -0.078 0.000 0.929 67 K CB -0.576 31.910 32.500 -0.024 0.000 0.714 67 K HN 0.270 nan 8.250 nan 0.000 0.443 68 A N 0.163 122.847 122.820 -0.227 0.000 2.276 68 A HA 0.456 4.776 4.320 -0.000 0.000 0.316 68 A C -0.925 176.347 177.584 -0.521 0.000 1.229 68 A CA -0.450 51.352 52.037 -0.391 0.000 0.851 68 A CB 1.021 19.739 19.000 -0.470 0.000 1.165 68 A HN 0.241 nan 8.150 nan 0.000 0.513 69 T N 3.787 118.142 114.554 -0.332 0.000 2.833 69 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 69 T C -0.273 174.362 174.700 -0.109 0.000 1.015 69 T CA 0.082 62.096 62.100 -0.144 0.000 0.963 69 T CB 0.091 68.925 68.868 -0.057 0.000 0.955 69 T HN 0.479 nan 8.240 nan 0.000 0.449 70 I N 4.437 125.042 120.570 0.059 0.000 2.312 70 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 70 I C 1.189 177.415 176.117 0.181 0.000 1.031 70 I CA -0.263 61.090 61.300 0.089 0.000 1.293 70 I CB 1.021 39.175 38.000 0.257 0.000 1.403 70 I HN 0.662 nan 8.210 nan 0.000 0.484 71 T N 2.612 117.274 114.554 0.181 0.000 2.678 71 T HA 0.919 5.269 4.350 -0.000 0.000 0.260 71 T C -0.522 174.356 174.700 0.295 0.000 0.932 71 T CA -0.963 61.263 62.100 0.211 0.000 1.043 71 T CB 2.100 71.050 68.868 0.136 0.000 1.413 71 T HN 0.693 nan 8.240 nan 0.000 0.568 72 A N 1.080 124.079 122.820 0.298 0.000 2.411 72 A HA 0.463 4.783 4.320 -0.000 0.000 0.303 72 A C -1.253 176.452 177.584 0.200 0.000 1.038 72 A CA -0.751 51.432 52.037 0.243 0.000 1.011 72 A CB 0.405 19.498 19.000 0.154 0.000 1.505 72 A HN 0.810 nan 8.150 nan 0.000 0.380 73 D N 2.188 122.747 120.400 0.265 0.000 2.383 73 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 73 D C 0.819 177.161 176.300 0.069 0.000 1.263 73 D CA 0.335 54.446 54.000 0.185 0.000 0.936 73 D CB 0.558 41.520 40.800 0.271 0.000 1.053 73 D HN 0.416 nan 8.370 nan 0.000 0.507 74 D N 1.288 121.715 120.400 0.045 0.000 2.228 74 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 74 D C 1.133 177.425 176.300 -0.014 0.000 0.988 74 D CA 0.938 54.940 54.000 0.003 0.000 0.864 74 D CB 0.117 40.922 40.800 0.009 0.000 0.928 74 D HN 0.435 nan 8.370 nan 0.000 0.469 75 S N -1.158 114.545 115.700 0.006 0.000 2.602 75 S HA 0.252 4.722 4.470 -0.000 0.000 0.246 75 S C 0.842 175.441 174.600 -0.001 0.000 1.009 75 S CA -0.288 57.910 58.200 -0.003 0.000 1.052 75 S CB 0.567 63.771 63.200 0.005 0.000 0.778 75 S HN -0.045 nan 8.310 nan 0.000 0.455 76 S N 0.990 116.683 115.700 -0.012 0.000 2.702 76 S HA 0.194 4.664 4.470 -0.000 0.000 0.257 76 S C 0.302 174.864 174.600 -0.064 0.000 0.981 76 S CA 0.091 58.283 58.200 -0.013 0.000 1.414 76 S CB -0.485 62.740 63.200 0.043 0.000 1.239 76 S HN 0.544 nan 8.310 nan 0.000 0.676 77 N N 2.201 120.844 118.700 -0.096 0.000 2.661 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 77 N C -0.265 175.141 175.510 -0.172 0.000 1.142 77 N CA 1.609 54.557 53.050 -0.170 0.000 0.727 77 N CB -1.272 37.074 38.487 -0.235 0.000 1.099 77 N HN 0.731 nan 8.380 nan 0.000 0.558 78 T N -2.945 111.514 114.554 -0.158 0.000 2.867 78 T HA 0.804 5.154 4.350 -0.000 0.000 0.282 78 T C 0.226 174.721 174.700 -0.342 0.000 1.000 78 T CA -0.308 61.625 62.100 -0.278 0.000 1.042 78 T CB 2.244 70.886 68.868 -0.377 0.000 0.973 78 T HN 0.327 nan 8.240 nan 0.000 0.465 79 A N 2.139 124.785 122.820 -0.290 0.000 2.311 79 A HA 0.810 5.130 4.320 -0.000 0.000 0.334 79 A C -1.405 176.111 177.584 -0.113 0.000 1.139 79 A CA -0.961 51.043 52.037 -0.055 0.000 0.830 79 A CB 0.752 19.819 19.000 0.111 0.000 1.234 79 A HN 0.846 nan 8.150 nan 0.000 0.483 80 Y N -0.613 119.895 120.300 0.346 0.000 2.536 80 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 80 Y C -0.585 175.129 175.900 -0.310 0.000 1.000 80 Y CA -0.912 57.258 58.100 0.116 0.000 1.051 80 Y CB 2.196 40.659 38.460 0.005 0.000 1.259 80 Y HN 0.533 nan 8.280 nan 0.000 0.468 81 L N 2.612 123.497 121.223 -0.563 0.000 2.404 81 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 81 L C -1.013 175.547 176.870 -0.516 0.000 0.980 81 L CA -0.611 53.636 54.840 -0.989 0.000 0.836 81 L CB 1.721 42.684 42.059 -1.827 0.000 1.238 81 L HN 0.731 nan 8.230 nan 0.000 0.408 82 Q N 3.951 123.519 119.800 -0.387 0.000 2.256 82 Q HA 0.605 4.945 4.340 -0.000 0.000 0.257 82 Q C -1.314 174.499 176.000 -0.311 0.000 0.936 82 Q CA -0.809 54.828 55.803 -0.277 0.000 0.903 82 Q CB 1.550 30.172 28.738 -0.192 0.000 1.263 82 Q HN 0.549 nan 8.270 nan 0.000 0.440 83 M N 1.965 121.402 119.600 -0.272 0.000 2.181 83 M HA 0.323 4.803 4.480 -0.000 0.000 0.323 83 M C -0.896 175.308 176.300 -0.161 0.000 1.004 83 M CA -0.337 54.812 55.300 -0.251 0.000 0.941 83 M CB 1.611 34.023 32.600 -0.313 0.000 1.579 83 M HN 0.477 nan 8.290 nan 0.000 0.427 84 S N 1.485 117.109 115.700 -0.127 0.000 2.462 84 S HA 0.392 4.862 4.470 -0.000 0.000 0.294 84 S C 0.130 174.692 174.600 -0.062 0.000 1.144 84 S CA -0.085 58.063 58.200 -0.088 0.000 1.088 84 S CB 0.560 63.712 63.200 -0.079 0.000 1.009 84 S HN 0.808 nan 8.310 nan 0.000 0.484 85 S N 3.796 119.465 115.700 -0.052 0.000 3.339 85 S HA -0.165 4.305 4.470 -0.000 0.000 0.320 85 S C -0.005 174.576 174.600 -0.031 0.000 0.870 85 S CA 0.111 58.289 58.200 -0.037 0.000 1.365 85 S CB -1.517 61.664 63.200 -0.031 0.000 1.157 85 S HN 0.641 nan 8.310 nan 0.000 0.516 86 L N 3.158 124.363 121.223 -0.029 0.000 2.426 86 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 86 L C 1.043 177.913 176.870 0.001 0.000 1.169 86 L CA -0.067 54.764 54.840 -0.015 0.000 0.836 86 L CB 1.114 43.163 42.059 -0.017 0.000 1.112 86 L HN 0.562 nan 8.230 nan 0.000 0.465 87 T N -0.186 114.376 114.554 0.014 0.000 2.762 87 T HA 0.276 4.626 4.350 -0.000 0.000 0.272 87 T C 1.084 175.808 174.700 0.040 0.000 0.982 87 T CA -0.124 61.987 62.100 0.019 0.000 1.013 87 T CB 1.615 70.490 68.868 0.012 0.000 1.309 87 T HN 0.607 nan 8.240 nan 0.000 0.572 88 S N 1.062 116.784 115.700 0.037 0.000 2.354 88 S HA -0.099 4.371 4.470 -0.000 0.000 0.219 88 S C 1.822 176.461 174.600 0.065 0.000 1.035 88 S CA 1.201 59.431 58.200 0.050 0.000 1.037 88 S CB -0.510 62.711 63.200 0.036 0.000 0.956 88 S HN 0.754 nan 8.310 nan 0.000 0.428 89 E N 1.336 121.569 120.200 0.054 0.000 2.352 89 E HA -0.186 4.164 4.350 -0.000 0.000 0.203 89 E C 0.756 177.422 176.600 0.110 0.000 1.024 89 E CA 0.895 57.333 56.400 0.064 0.000 0.842 89 E CB -0.454 29.269 29.700 0.038 0.000 0.753 89 E HN 0.499 nan 8.360 nan 0.000 0.508 90 D N 0.078 120.553 120.400 0.124 0.000 2.340 90 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 90 D C -0.015 176.446 176.300 0.268 0.000 1.039 90 D CA 0.311 54.434 54.000 0.206 0.000 0.866 90 D CB 0.258 41.128 40.800 0.117 0.000 0.913 90 D HN -0.080 nan 8.370 nan 0.000 0.523 91 T N 1.089 115.747 114.554 0.175 0.000 2.728 91 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 91 T C -0.093 174.664 174.700 0.095 0.000 0.940 91 T CA -0.184 62.009 62.100 0.155 0.000 1.013 91 T CB 0.959 69.897 68.868 0.117 0.000 0.912 91 T HN 0.143 nan 8.240 nan 0.000 0.484 92 A N 3.081 125.927 122.820 0.044 0.000 2.361 92 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 92 A C -1.178 176.221 177.584 -0.309 0.000 1.036 92 A CA -0.829 51.121 52.037 -0.145 0.000 0.589 92 A CB 0.301 19.166 19.000 -0.224 0.000 1.418 92 A HN 0.742 nan 8.150 nan 0.000 0.539 93 V N -1.512 118.139 119.914 -0.439 0.000 2.539 93 V HA 0.710 4.830 4.120 -0.000 0.000 0.292 93 V C -0.951 174.655 176.094 -0.812 0.000 1.045 93 V CA -0.520 61.475 62.300 -0.508 0.000 0.945 93 V CB 0.703 32.201 31.823 -0.543 0.000 0.993 93 V HN 0.707 nan 8.190 nan 0.000 0.464 94 Y N 3.196 123.383 120.300 -0.189 0.000 2.356 94 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 94 Y C -0.373 175.577 175.900 0.083 0.000 0.958 94 Y CA -0.580 57.526 58.100 0.009 0.000 1.196 94 Y CB 1.073 39.600 38.460 0.111 0.000 1.137 94 Y HN 0.590 nan 8.280 nan 0.000 0.485 95 Y N 1.090 121.600 120.300 0.351 0.000 2.320 95 Y HA 0.428 4.978 4.550 -0.000 0.000 0.324 95 Y C 0.207 176.104 175.900 -0.004 0.000 1.190 95 Y CA -1.329 56.919 58.100 0.246 0.000 1.215 95 Y CB 1.095 39.776 38.460 0.368 0.000 1.221 95 Y HN 0.500 nan 8.280 nan 0.000 0.486 96 c N 2.850 121.434 118.600 -0.028 0.000 2.319 96 c HA 0.938 5.508 4.570 -0.000 0.000 0.335 96 c C 0.096 173.946 174.090 -0.400 0.000 1.274 96 c CA -0.097 55.905 56.329 -0.545 0.000 1.806 96 c CB -1.027 41.192 42.510 -0.486 0.000 2.329 96 c HN 0.922 nan 8.230 nan 0.000 0.524 97 A N 4.506 127.016 122.820 -0.517 0.000 2.515 97 A HA 0.913 5.232 4.320 -0.000 0.000 0.299 97 A C -1.005 176.336 177.584 -0.405 0.000 1.179 97 A CA -0.624 51.027 52.037 -0.643 0.000 0.656 97 A CB 1.108 19.291 19.000 -1.362 0.000 1.306 97 A HN 0.716 nan 8.150 nan 0.000 0.459 98 R N 0.194 120.445 120.500 -0.415 0.000 2.924 98 R HA 0.399 4.739 4.340 -0.000 0.000 0.233 98 R C -0.935 175.238 176.300 -0.211 0.000 1.685 98 R CA -0.211 55.792 56.100 -0.161 0.000 1.462 98 R CB 1.200 31.347 30.300 -0.254 0.000 1.542 98 R HN 0.544 nan 8.270 nan 0.000 0.667 106 A N 4.230 127.052 122.820 0.002 0.000 2.331 106 A HA 0.975 5.295 4.320 -0.000 0.000 0.320 106 A C -0.493 177.080 177.584 -0.018 0.000 1.138 106 A CA -0.762 51.281 52.037 0.009 0.000 0.790 106 A CB 1.174 20.166 19.000 -0.014 0.000 1.206 106 A HN 1.105 nan 8.150 nan 0.000 0.470 107 M N 1.207 120.786 119.600 -0.036 0.000 2.690 107 M HA 0.379 4.859 4.480 -0.000 0.000 0.302 107 M C -1.110 175.055 176.300 -0.225 0.000 1.234 107 M CA -0.729 54.472 55.300 -0.165 0.000 0.853 107 M CB 2.166 34.663 32.600 -0.172 0.000 1.748 107 M HN 0.805 nan 8.290 nan 0.000 0.469 108 D N 0.609 120.757 120.400 -0.420 0.000 2.185 108 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 108 D C -1.985 173.948 176.300 -0.612 0.000 1.027 108 D CA 0.088 53.949 54.000 -0.232 0.000 0.861 108 D CB 1.215 41.921 40.800 -0.156 0.000 1.202 108 D HN 0.450 nan 8.370 nan 0.000 0.453 109 Y N 1.840 122.153 120.300 0.022 0.000 1.980 109 Y HA 0.122 4.672 4.550 -0.000 0.000 0.310 109 Y C -1.597 174.139 175.900 -0.273 0.000 1.191 109 Y CA -1.077 56.952 58.100 -0.118 0.000 1.716 109 Y CB -0.579 37.711 38.460 -0.284 0.000 1.282 109 Y HN 0.308 nan 8.280 nan 0.000 0.372 110 W N 1.787 123.078 121.300 -0.015 0.000 2.739 110 W HA 0.744 5.404 4.660 -0.000 0.000 0.331 110 W C 0.706 177.191 176.519 -0.057 0.000 1.049 110 W CA -1.047 56.236 57.345 -0.103 0.000 1.234 110 W CB 1.852 31.164 29.460 -0.247 0.000 1.404 110 W HN 0.661 nan 8.180 nan 0.000 0.477 111 G N 1.266 110.160 108.800 0.157 0.000 2.583 111 G HA2 0.183 4.143 3.960 -0.000 0.000 0.275 111 G HA3 0.183 4.143 3.960 -0.000 0.000 0.275 111 G C 0.641 175.671 174.900 0.217 0.000 1.342 111 G CA -0.095 45.088 45.100 0.139 0.000 1.030 111 G HN 0.629 nan 8.290 nan 0.000 0.520 112 Q N -1.447 118.466 119.800 0.188 0.000 2.172 112 Q HA 0.378 4.718 4.340 -0.000 0.000 0.200 112 Q C 1.112 177.296 176.000 0.307 0.000 0.964 112 Q CA 0.716 56.639 55.803 0.200 0.000 0.855 112 Q CB -0.094 28.719 28.738 0.125 0.000 0.918 112 Q HN 1.563 nan 8.270 nan 0.000 0.444 113 G N -0.713 108.273 108.800 0.310 0.000 2.697 113 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 113 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 113 G C -0.774 174.190 174.900 0.108 0.000 1.179 113 G CA -0.442 44.774 45.100 0.194 0.000 0.765 113 G HN 0.122 nan 8.290 nan 0.000 0.649 114 T N 1.936 116.542 114.554 0.087 0.000 2.963 114 T HA 0.562 4.912 4.350 -0.000 0.000 0.328 114 T C 0.381 175.133 174.700 0.087 0.000 1.048 114 T CA -0.159 62.005 62.100 0.105 0.000 1.033 114 T CB 1.223 70.186 68.868 0.157 0.000 1.010 114 T HN 0.850 nan 8.240 nan 0.000 0.469 115 S N 2.395 118.115 115.700 0.034 0.000 2.498 115 S HA 0.242 4.712 4.470 -0.000 0.000 0.281 115 S C 0.277 174.920 174.600 0.072 0.000 1.265 115 S CA -0.436 57.776 58.200 0.019 0.000 1.071 115 S CB 0.564 63.757 63.200 -0.011 0.000 0.894 115 S HN 0.565 nan 8.310 nan 0.000 0.491 116 V N 5.350 125.345 119.914 0.135 0.000 2.384 116 V HA 0.440 4.560 4.120 -0.000 0.000 0.287 116 V C -0.253 175.915 176.094 0.122 0.000 1.020 116 V CA -0.338 62.045 62.300 0.139 0.000 0.850 116 V CB 1.750 33.669 31.823 0.160 0.000 0.987 116 V HN 0.933 nan 8.190 nan 0.000 0.436 117 T N 5.970 120.581 114.554 0.096 0.000 2.758 117 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 117 T C -0.406 174.377 174.700 0.138 0.000 0.981 117 T CA -0.377 61.796 62.100 0.121 0.000 0.965 117 T CB 1.398 70.328 68.868 0.104 0.000 0.927 117 T HN 0.378 nan 8.240 nan 0.000 0.448 118 V N 3.291 123.285 119.914 0.134 0.000 2.370 118 V HA 0.747 4.867 4.120 -0.000 0.000 0.279 118 V C 0.081 176.247 176.094 0.120 0.000 1.029 118 V CA -0.260 62.102 62.300 0.104 0.000 0.870 118 V CB 1.300 33.166 31.823 0.072 0.000 0.984 118 V HN 0.988 nan 8.190 nan 0.000 0.451 119 S N 2.754 118.518 115.700 0.106 0.000 2.582 119 S HA 0.210 4.680 4.470 -0.000 0.000 0.287 119 S C 0.558 175.124 174.600 -0.056 0.000 1.146 119 S CA -0.131 58.093 58.200 0.039 0.000 0.941 119 S CB 1.713 65.004 63.200 0.152 0.000 1.115 119 S HN 0.732 nan 8.310 nan 0.000 0.458 120 S N 2.389 118.023 115.700 -0.110 0.000 2.603 120 S HA 0.283 4.753 4.470 -0.000 0.000 0.229 120 S C 0.920 175.402 174.600 -0.198 0.000 0.972 120 S CA 0.330 58.460 58.200 -0.116 0.000 0.935 120 S CB -0.282 62.864 63.200 -0.090 0.000 0.769 120 S HN 1.006 nan 8.310 nan 0.000 0.536 121 A N 1.652 124.233 122.820 -0.398 0.000 2.322 121 A HA 0.630 4.949 4.320 -0.000 0.000 0.269 121 A C 0.188 177.519 177.584 -0.422 0.000 1.094 121 A CA -0.505 51.174 52.037 -0.597 0.000 0.807 121 A CB 0.468 18.741 19.000 -1.212 0.000 1.047 121 A HN 0.187 nan 8.150 nan 0.000 0.487 122 K N 0.499 120.768 120.400 -0.219 0.000 2.118 122 K HA 0.455 4.775 4.320 -0.000 0.000 0.254 122 K C 0.029 176.732 176.600 0.171 0.000 0.961 122 K CA -0.000 56.292 56.287 0.008 0.000 0.876 122 K CB 0.799 33.306 32.500 0.012 0.000 1.077 122 K HN 0.695 nan 8.250 nan 0.000 0.440 123 T N 0.753 115.465 114.554 0.264 0.000 2.759 123 T HA 0.148 4.498 4.350 -0.000 0.000 0.273 123 T C -0.021 174.824 174.700 0.242 0.000 0.938 123 T CA -0.481 61.809 62.100 0.316 0.000 1.197 123 T CB -1.059 67.933 68.868 0.207 0.000 0.887 123 T HN 0.554 nan 8.240 nan 0.000 0.540 124 T N 2.314 117.037 114.554 0.282 0.000 2.824 124 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 124 T C -3.011 171.824 174.700 0.224 0.000 0.995 124 T CA -2.511 59.711 62.100 0.202 0.000 1.009 124 T CB 1.348 70.306 68.868 0.151 0.000 0.955 124 T HN 0.223 nan 8.240 nan 0.000 0.452 125 P HA 0.269 nan 4.420 nan 0.000 0.276 125 P C -2.224 175.091 177.300 0.024 0.000 1.230 125 P CA -1.287 61.876 63.100 0.106 0.000 0.776 125 P CB -0.145 31.600 31.700 0.076 0.000 0.888 126 P HA 0.077 nan 4.420 nan 0.000 0.273 126 P C -0.635 176.541 177.300 -0.207 0.000 1.250 126 P CA -0.017 62.956 63.100 -0.213 0.000 0.793 126 P CB 0.700 32.057 31.700 -0.571 0.000 1.011 127 S N -0.040 115.504 115.700 -0.259 0.000 2.530 127 S HA 0.357 4.827 4.470 -0.000 0.000 0.322 127 S C -0.404 173.770 174.600 -0.710 0.000 1.085 127 S CA -0.592 57.368 58.200 -0.400 0.000 1.096 127 S CB 0.498 63.579 63.200 -0.198 0.000 0.988 127 S HN 0.156 nan 8.310 nan 0.000 0.466 128 V N 5.461 124.916 119.914 -0.765 0.000 2.350 128 V HA 0.464 4.584 4.120 -0.000 0.000 0.276 128 V C -1.339 174.303 176.094 -0.752 0.000 1.028 128 V CA -0.597 61.324 62.300 -0.631 0.000 0.860 128 V CB -0.069 31.542 31.823 -0.353 0.000 0.990 128 V HN 0.762 nan 8.190 nan 0.000 0.453 129 Y N 6.191 126.466 120.300 -0.042 0.000 2.338 129 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 129 Y C -2.356 173.547 175.900 0.005 0.000 0.968 129 Y CA -3.378 54.714 58.100 -0.013 0.000 1.123 129 Y CB 2.169 40.627 38.460 -0.004 0.000 1.165 129 Y HN 0.428 nan 8.280 nan 0.000 0.452 130 P HA 0.192 nan 4.420 nan 0.000 0.282 130 P C -0.677 176.715 177.300 0.152 0.000 1.262 130 P CA -0.103 63.080 63.100 0.138 0.000 0.773 130 P CB 1.319 33.090 31.700 0.118 0.000 0.879 131 L N 3.106 124.431 121.223 0.169 0.000 2.328 131 L HA 0.389 4.729 4.340 -0.000 0.000 0.280 131 L C 1.079 178.022 176.870 0.123 0.000 1.111 131 L CA -0.616 54.305 54.840 0.136 0.000 0.909 131 L CB 0.183 42.327 42.059 0.141 0.000 1.277 131 L HN 0.371 nan 8.230 nan 0.000 0.433 132 A N 5.886 128.764 122.820 0.096 0.000 2.322 132 A HA 0.660 4.980 4.320 -0.000 0.000 0.269 132 A C -1.822 175.794 177.584 0.054 0.000 1.094 132 A CA -0.866 51.216 52.037 0.076 0.000 0.807 132 A CB 0.570 19.609 19.000 0.065 0.000 1.047 132 A HN 0.466 nan 8.150 nan 0.000 0.487 133 P HA 0.484 nan 4.420 nan 0.000 0.183 133 P C 0.777 178.090 177.300 0.021 0.000 1.069 133 P CA 1.289 64.406 63.100 0.029 0.000 0.856 133 P CB 0.664 32.377 31.700 0.022 0.000 0.726 134 G N -1.047 107.762 108.800 0.016 0.000 2.348 134 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.199 134 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.199 134 G C -0.669 174.236 174.900 0.008 0.000 1.235 134 G CA 0.223 45.330 45.100 0.012 0.000 1.264 134 G HN 0.328 nan 8.290 nan 0.000 0.543 135 S N -0.891 114.813 115.700 0.006 0.000 3.797 135 S HA 0.060 4.530 4.470 -0.000 0.000 0.374 135 S C 0.302 174.903 174.600 0.003 0.000 0.970 135 S CA 1.308 59.511 58.200 0.004 0.000 1.177 135 S CB -1.605 61.598 63.200 0.004 0.000 0.891 135 S HN 2.331 nan 8.310 nan 0.000 0.491 136 A N 0.303 123.125 122.820 0.003 0.000 2.279 136 A HA 0.818 5.138 4.320 -0.000 0.000 0.306 136 A C 1.109 178.694 177.584 0.002 0.000 1.300 136 A CA 0.201 52.240 52.037 0.002 0.000 0.925 136 A CB 0.513 19.515 19.000 0.003 0.000 1.152 136 A HN 0.964 nan 8.150 nan 0.000 0.544 137 A N 1.998 124.819 122.820 0.001 0.000 1.824 137 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 137 A C 1.102 178.687 177.584 0.001 0.000 1.244 137 A CA 1.334 53.371 52.037 0.001 0.000 0.604 137 A CB -0.054 18.947 19.000 0.000 0.000 0.900 137 A HN 0.760 nan 8.150 nan 0.000 0.455 138 Q N -2.387 117.413 119.800 0.000 0.000 4.091 138 Q HA 0.353 4.692 4.340 -0.000 0.000 0.152 138 Q C 0.091 176.090 176.000 -0.000 0.000 0.856 138 Q CA 1.117 56.920 55.803 0.000 0.000 0.802 138 Q CB 0.039 28.777 28.738 0.000 0.000 1.506 138 Q HN 1.291 nan 8.270 nan 0.000 0.468 139 T N -2.698 111.856 114.554 -0.000 0.000 9.639 139 T HA -0.359 3.991 4.350 -0.000 0.000 0.362 139 T C 0.513 175.211 174.700 -0.002 0.000 1.812 139 T CA 2.137 64.236 62.100 -0.001 0.000 2.782 139 T CB -2.255 66.612 68.868 -0.001 0.000 2.606 139 T HN 0.772 nan 8.240 nan 0.000 1.105 140 N N 1.234 119.933 118.700 -0.001 0.000 2.549 140 N HA 0.547 5.287 4.740 -0.000 0.000 0.267 140 N C 0.209 175.718 175.510 -0.002 0.000 1.182 140 N CA 0.839 53.888 53.050 -0.002 0.000 1.019 140 N CB -0.048 38.438 38.487 -0.001 0.000 1.380 140 N HN 1.283 nan 8.380 nan 0.000 0.505 141 S N 0.172 115.871 115.700 -0.003 0.000 2.588 141 S HA 0.652 5.122 4.470 -0.000 0.000 0.269 141 S C -0.424 174.173 174.600 -0.005 0.000 1.157 141 S CA -0.674 57.524 58.200 -0.003 0.000 0.824 141 S CB 1.158 64.356 63.200 -0.003 0.000 1.126 141 S HN 0.604 nan 8.310 nan 0.000 0.464 142 M N 1.033 120.629 119.600 -0.005 0.000 2.823 142 M HA 0.760 5.240 4.480 -0.000 0.000 0.282 142 M C -1.260 175.033 176.300 -0.011 0.000 1.177 142 M CA -0.858 54.437 55.300 -0.008 0.000 0.871 142 M CB 1.652 34.249 32.600 -0.005 0.000 1.595 142 M HN 0.484 nan 8.290 nan 0.000 0.524 143 V N 0.015 119.918 119.914 -0.018 0.000 2.817 143 V HA 0.673 4.793 4.120 -0.000 0.000 0.303 143 V C -0.767 175.304 176.094 -0.038 0.000 1.151 143 V CA -0.615 61.670 62.300 -0.026 0.000 0.929 143 V CB 1.992 33.796 31.823 -0.033 0.000 1.030 143 V HN 0.969 nan 8.190 nan 0.000 0.427 144 T N 3.541 118.072 114.554 -0.038 0.000 2.957 144 T HA 0.841 5.191 4.350 -0.000 0.000 0.336 144 T C -1.653 173.022 174.700 -0.042 0.000 1.462 144 T CA -0.373 61.696 62.100 -0.051 0.000 1.073 144 T CB 1.656 70.518 68.868 -0.010 0.000 1.319 144 T HN 0.518 nan 8.240 nan 0.000 0.485 145 L N 1.377 122.554 121.223 -0.077 0.000 2.461 145 L HA 1.108 5.448 4.340 -0.000 0.000 0.242 145 L C 0.632 177.556 176.870 0.089 0.000 1.143 145 L CA -0.572 54.265 54.840 -0.004 0.000 0.984 145 L CB 0.756 42.806 42.059 -0.015 0.000 1.573 145 L HN 1.259 nan 8.230 nan 0.000 0.404 146 G N -1.905 107.072 108.800 0.294 0.000 2.495 146 G HA2 0.566 4.526 3.960 -0.000 0.000 0.294 146 G HA3 0.566 4.526 3.960 -0.000 0.000 0.294 146 G C -2.212 172.996 174.900 0.513 0.000 1.397 146 G CA -0.417 45.005 45.100 0.536 0.000 0.790 146 G HN 0.668 nan 8.290 nan 0.000 0.486 147 c N -1.034 117.772 118.600 0.345 0.000 2.848 147 c HA 0.886 5.456 4.570 -0.000 0.000 0.317 147 c C -1.128 173.014 174.090 0.086 0.000 1.260 147 c CA -0.512 55.868 56.329 0.085 0.000 1.656 147 c CB 1.492 43.877 42.510 -0.208 0.000 2.174 147 c HN 0.884 nan 8.230 nan 0.000 0.479 148 L N 2.777 124.018 121.223 0.030 0.000 2.457 148 L HA 0.594 4.934 4.340 -0.000 0.000 0.266 148 L C -0.991 175.831 176.870 -0.080 0.000 0.979 148 L CA 0.061 54.929 54.840 0.047 0.000 0.857 148 L CB 1.407 43.562 42.059 0.158 0.000 1.213 148 L HN 0.440 nan 8.230 nan 0.000 0.418 149 V N 4.966 124.800 119.914 -0.134 0.000 2.284 149 V HA 0.370 4.490 4.120 -0.000 0.000 0.260 149 V C 0.290 176.239 176.094 -0.242 0.000 1.084 149 V CA -0.497 61.620 62.300 -0.305 0.000 0.894 149 V CB 0.579 32.144 31.823 -0.430 0.000 1.119 149 V HN 0.685 nan 8.190 nan 0.000 0.484 150 K N 3.564 123.878 120.400 -0.143 0.000 2.185 150 K HA 0.623 4.943 4.320 -0.000 0.000 0.269 150 K C 0.597 177.246 176.600 0.082 0.000 0.987 150 K CA 0.106 56.415 56.287 0.036 0.000 0.865 150 K CB 1.339 33.933 32.500 0.157 0.000 1.090 150 K HN 0.899 nan 8.250 nan 0.000 0.450 151 G N 3.841 112.786 108.800 0.242 0.000 2.542 151 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.176 151 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.176 151 G C -1.165 173.961 174.900 0.376 0.000 0.335 151 G CA 0.756 46.028 45.100 0.288 0.000 0.972 151 G HN 0.685 nan 8.290 nan 0.000 0.420 152 Y N -0.280 120.067 120.300 0.079 0.000 2.662 152 Y HA 0.806 5.355 4.550 -0.000 0.000 0.334 152 Y C -1.345 174.735 175.900 0.299 0.000 1.185 152 Y CA -3.595 54.538 58.100 0.054 0.000 1.074 152 Y CB 0.432 38.737 38.460 -0.258 0.000 1.330 152 Y HN 0.955 nan 8.280 nan 0.000 0.458 153 F N 3.411 123.406 119.950 0.075 0.000 2.615 153 F HA 0.847 5.374 4.527 -0.000 0.000 0.312 153 F C -3.016 172.930 175.800 0.243 0.000 1.119 153 F CA -1.868 56.187 58.000 0.091 0.000 0.979 153 F CB 2.843 41.873 39.000 0.051 0.000 1.266 153 F HN 0.423 nan 8.300 nan 0.000 0.444 154 P HA 0.281 nan 4.420 nan 0.000 0.317 154 P C -1.017 176.072 177.300 -0.353 0.000 1.301 154 P CA -0.451 62.168 63.100 -0.802 0.000 0.799 154 P CB 1.244 32.376 31.700 -0.946 0.000 1.344 155 E N 0.064 119.957 120.200 -0.512 0.000 2.408 155 E HA 0.182 4.532 4.350 -0.000 0.000 0.259 155 E C -1.815 174.653 176.600 -0.220 0.000 1.110 155 E CA -0.724 55.412 56.400 -0.440 0.000 0.929 155 E CB -0.142 29.209 29.700 -0.581 0.000 0.971 155 E HN 0.388 nan 8.360 nan 0.000 0.438 156 P HA 0.405 nan 4.420 nan 0.000 0.307 156 P C -1.083 176.331 177.300 0.189 0.000 1.307 156 P CA -0.602 62.484 63.100 -0.024 0.000 0.814 156 P CB 1.228 32.903 31.700 -0.042 0.000 1.311 157 V N -1.827 118.213 119.914 0.209 0.000 3.160 157 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 157 V C -1.035 175.104 176.094 0.076 0.000 1.181 157 V CA -0.439 62.008 62.300 0.245 0.000 1.047 157 V CB 2.398 34.388 31.823 0.278 0.000 1.068 157 V HN 0.625 nan 8.190 nan 0.000 0.441 158 T N 2.138 116.707 114.554 0.024 0.000 2.906 158 T HA 0.543 4.893 4.350 -0.000 0.000 0.302 158 T C -1.148 173.507 174.700 -0.076 0.000 1.002 158 T CA -0.211 61.876 62.100 -0.022 0.000 0.988 158 T CB 0.948 69.807 68.868 -0.015 0.000 0.972 158 T HN 0.513 nan 8.240 nan 0.000 0.447 159 V N 4.482 124.337 119.914 -0.098 0.000 2.427 159 V HA 0.829 4.949 4.120 -0.000 0.000 0.286 159 V C 0.504 176.500 176.094 -0.163 0.000 1.034 159 V CA -0.799 61.389 62.300 -0.188 0.000 0.893 159 V CB 1.322 33.015 31.823 -0.216 0.000 0.982 159 V HN 0.990 nan 8.190 nan 0.000 0.452 160 T N 0.264 114.686 114.554 -0.220 0.000 2.903 160 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 160 T C -1.506 173.116 174.700 -0.130 0.000 1.093 160 T CA -0.692 61.352 62.100 -0.094 0.000 1.002 160 T CB 1.696 70.542 68.868 -0.036 0.000 1.127 160 T HN 0.510 nan 8.240 nan 0.000 0.488 161 W N 1.366 122.654 121.300 -0.019 0.000 2.532 161 W HA 0.559 5.219 4.660 -0.000 0.000 0.321 161 W C 0.347 176.858 176.519 -0.013 0.000 1.037 161 W CA -0.519 56.818 57.345 -0.014 0.000 1.220 161 W CB 1.048 30.500 29.460 -0.013 0.000 1.361 161 W HN 0.819 nan 8.180 nan 0.000 0.468 162 N N 2.114 120.958 118.700 0.240 0.000 2.721 162 N HA -0.245 4.494 4.740 -0.000 0.000 0.249 162 N C 0.182 175.742 175.510 0.084 0.000 1.072 162 N CA 1.728 54.859 53.050 0.134 0.000 0.710 162 N CB -1.497 37.061 38.487 0.118 0.000 0.993 162 N HN 0.603 nan 8.380 nan 0.000 0.547 163 S N -2.548 113.191 115.700 0.065 0.000 3.533 163 S HA -0.145 4.325 4.470 -0.000 0.000 0.347 163 S C 1.029 175.651 174.600 0.038 0.000 1.101 163 S CA 1.843 60.064 58.200 0.035 0.000 1.009 163 S CB -1.666 61.547 63.200 0.021 0.000 0.916 163 S HN 1.616 nan 8.310 nan 0.000 0.496 164 G N -1.224 107.611 108.800 0.058 0.000 2.288 164 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.205 164 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.205 164 G C 0.276 175.198 174.900 0.036 0.000 1.071 164 G CA 0.242 45.368 45.100 0.043 0.000 0.788 164 G HN 0.791 nan 8.290 nan 0.000 0.491 165 S N -1.389 114.339 115.700 0.048 0.000 2.619 165 S HA 0.396 4.866 4.470 -0.000 0.000 0.238 165 S C 0.381 174.992 174.600 0.018 0.000 1.068 165 S CA 0.169 58.386 58.200 0.028 0.000 0.926 165 S CB 0.554 63.771 63.200 0.029 0.000 0.864 165 S HN 0.274 nan 8.310 nan 0.000 0.493 166 L N 2.085 123.333 121.223 0.041 0.000 2.317 166 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 166 L C 0.759 177.647 176.870 0.030 0.000 1.024 166 L CA 0.067 54.909 54.840 0.004 0.000 0.810 166 L CB 1.518 43.559 42.059 -0.031 0.000 1.240 166 L HN 0.224 nan 8.230 nan 0.000 0.427 167 S N -1.418 114.269 115.700 -0.022 0.000 4.257 167 S HA 0.120 4.590 4.470 -0.000 0.000 0.208 167 S C 0.194 174.744 174.600 -0.085 0.000 1.152 167 S CA -0.080 58.106 58.200 -0.024 0.000 1.110 167 S CB -0.037 63.153 63.200 -0.017 0.000 1.434 167 S HN 0.406 nan 8.310 nan 0.000 0.509 168 S N 1.543 117.188 115.700 -0.091 0.000 2.545 168 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 168 S C 1.283 175.791 174.600 -0.154 0.000 1.299 168 S CA 0.044 58.172 58.200 -0.119 0.000 1.048 168 S CB 0.746 63.898 63.200 -0.081 0.000 0.938 168 S HN 1.786 nan 8.310 nan 0.000 0.496 169 G N 0.977 109.649 108.800 -0.214 0.000 2.253 169 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.251 169 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.251 169 G C 0.096 174.819 174.900 -0.295 0.000 0.998 169 G CA 0.070 45.045 45.100 -0.207 0.000 0.621 169 G HN 0.806 nan 8.290 nan 0.000 0.524 170 V N 2.071 121.793 119.914 -0.320 0.000 3.036 170 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 170 V C 0.491 176.305 176.094 -0.468 0.000 1.070 170 V CA -0.455 61.691 62.300 -0.256 0.000 1.056 170 V CB 1.571 33.349 31.823 -0.075 0.000 1.084 170 V HN 0.438 nan 8.190 nan 0.000 0.471 171 H N 0.489 119.498 119.070 -0.101 0.000 3.017 171 H HA 0.496 5.052 4.556 -0.000 0.000 0.346 171 H C -1.084 174.036 175.328 -0.347 0.000 1.286 171 H CA -0.480 55.388 56.048 -0.300 0.000 1.120 171 H CB 2.314 31.759 29.762 -0.528 0.000 1.860 171 H HN 0.565 nan 8.280 nan 0.000 0.542 172 T N 2.398 116.723 114.554 -0.382 0.000 3.829 172 T HA 0.350 4.700 4.350 -0.000 0.000 0.332 172 T C -1.271 173.279 174.700 -0.250 0.000 0.845 172 T CA -0.571 61.378 62.100 -0.252 0.000 1.010 172 T CB -0.537 68.300 68.868 -0.052 0.000 1.051 172 T HN 0.274 nan 8.240 nan 0.000 0.465 173 F N 3.784 123.799 119.950 0.107 0.000 2.380 173 F HA 0.562 5.089 4.527 -0.000 0.000 0.325 173 F C -1.823 174.021 175.800 0.073 0.000 1.136 173 F CA -2.621 55.427 58.000 0.081 0.000 1.171 173 F CB -0.243 38.797 39.000 0.067 0.000 1.230 173 F HN 0.273 nan 8.300 nan 0.000 0.554 174 P HA 0.078 nan 4.420 nan 0.000 0.265 174 P C -0.903 176.502 177.300 0.176 0.000 1.193 174 P CA -0.057 63.140 63.100 0.161 0.000 0.765 174 P CB 0.420 32.202 31.700 0.136 0.000 0.823 175 A N 4.203 127.114 122.820 0.152 0.000 2.475 175 A HA 0.177 4.497 4.320 -0.000 0.000 0.293 175 A C 0.420 178.177 177.584 0.289 0.000 1.252 175 A CA -0.108 52.068 52.037 0.232 0.000 0.920 175 A CB -0.602 18.532 19.000 0.224 0.000 1.125 175 A HN 0.466 nan 8.150 nan 0.000 0.528 176 V N 3.890 123.964 119.914 0.266 0.000 3.051 176 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 176 V C 0.079 176.342 176.094 0.281 0.000 1.083 176 V CA -0.454 61.987 62.300 0.235 0.000 1.104 176 V CB 1.294 33.201 31.823 0.141 0.000 1.027 176 V HN 0.783 nan 8.190 nan 0.000 0.483 177 L N 5.125 126.453 121.223 0.175 0.000 2.275 177 L HA 0.514 4.853 4.340 -0.000 0.000 0.288 177 L C -0.369 176.484 176.870 -0.029 0.000 1.046 177 L CA 0.012 54.834 54.840 -0.030 0.000 0.805 177 L CB 1.293 43.300 42.059 -0.086 0.000 1.193 177 L HN 0.823 nan 8.230 nan 0.000 0.426 178 Q N 2.871 122.635 119.800 -0.061 0.000 2.700 178 Q HA 0.515 4.855 4.340 -0.000 0.000 0.249 178 Q C -0.064 175.895 176.000 -0.067 0.000 1.033 178 Q CA -0.152 55.634 55.803 -0.029 0.000 0.804 178 Q CB 0.618 29.366 28.738 0.016 0.000 1.164 178 Q HN 0.630 nan 8.270 nan 0.000 0.500 179 S N 0.992 116.642 115.700 -0.083 0.000 3.391 179 S HA -0.261 4.209 4.470 -0.000 0.000 0.458 179 S C 0.083 174.591 174.600 -0.153 0.000 0.812 179 S CA 0.543 58.684 58.200 -0.098 0.000 1.366 179 S CB -1.708 61.451 63.200 -0.068 0.000 0.943 179 S HN 0.870 nan 8.310 nan 0.000 0.680 180 D N -0.766 119.510 120.400 -0.206 0.000 2.978 180 D HA -0.203 4.437 4.640 -0.000 0.000 0.205 180 D C 0.141 176.260 176.300 -0.302 0.000 1.093 180 D CA 1.922 55.745 54.000 -0.296 0.000 1.006 180 D CB -0.963 39.627 40.800 -0.350 0.000 1.116 180 D HN 0.790 nan 8.370 nan 0.000 0.419 181 L N -0.579 120.475 121.223 -0.281 0.000 2.350 181 L HA 0.549 4.889 4.340 -0.000 0.000 0.260 181 L C -0.276 176.403 176.870 -0.318 0.000 1.015 181 L CA -1.011 53.723 54.840 -0.176 0.000 0.821 181 L CB 1.589 43.648 42.059 -0.001 0.000 1.370 181 L HN -0.212 nan 8.230 nan 0.000 0.416 182 Y N -0.855 119.508 120.300 0.106 0.000 2.621 182 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 182 Y C -0.004 176.153 175.900 0.428 0.000 1.074 182 Y CA -0.798 57.416 58.100 0.189 0.000 1.149 182 Y CB 2.213 40.692 38.460 0.030 0.000 1.302 182 Y HN 0.314 nan 8.280 nan 0.000 0.501 183 T N 2.318 117.166 114.554 0.490 0.000 3.109 183 T HA 0.438 4.788 4.350 -0.000 0.000 0.311 183 T C -1.488 173.356 174.700 0.239 0.000 1.011 183 T CA -0.508 61.772 62.100 0.300 0.000 1.026 183 T CB 0.744 69.724 68.868 0.186 0.000 1.047 183 T HN 0.413 nan 8.240 nan 0.000 0.448 184 L N 2.647 123.963 121.223 0.155 0.000 2.333 184 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 184 L C -0.114 176.837 176.870 0.135 0.000 1.004 184 L CA -0.344 54.584 54.840 0.146 0.000 0.820 184 L CB 1.594 43.718 42.059 0.108 0.000 1.247 184 L HN 0.585 nan 8.230 nan 0.000 0.416 185 S N 1.701 117.550 115.700 0.247 0.000 2.541 185 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 185 S C -0.535 174.333 174.600 0.446 0.000 1.196 185 S CA -0.508 57.889 58.200 0.328 0.000 1.062 185 S CB 1.687 65.066 63.200 0.297 0.000 1.009 185 S HN 0.543 nan 8.310 nan 0.000 0.502 186 S N 1.909 117.830 115.700 0.369 0.000 2.672 186 S HA 0.584 5.054 4.470 -0.000 0.000 0.291 186 S C -0.801 174.130 174.600 0.551 0.000 1.145 186 S CA -0.746 57.662 58.200 0.347 0.000 1.013 186 S CB 0.619 63.931 63.200 0.185 0.000 1.017 186 S HN 0.744 nan 8.310 nan 0.000 0.487 187 S N 2.908 118.870 115.700 0.436 0.000 2.472 187 S HA 0.800 5.270 4.470 -0.000 0.000 0.303 187 S C -0.818 173.852 174.600 0.116 0.000 1.099 187 S CA -0.795 57.617 58.200 0.353 0.000 1.077 187 S CB 1.664 65.076 63.200 0.354 0.000 1.031 187 S HN 0.675 nan 8.310 nan 0.000 0.487 188 V N 2.412 122.178 119.914 -0.248 0.000 2.482 188 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 188 V C -0.526 175.352 176.094 -0.360 0.000 1.026 188 V CA -0.317 61.642 62.300 -0.567 0.000 0.856 188 V CB 1.895 32.801 31.823 -1.530 0.000 1.001 188 V HN 1.042 nan 8.190 nan 0.000 0.424 189 S N 5.127 120.708 115.700 -0.199 0.000 2.489 189 S HA 0.652 5.122 4.470 -0.000 0.000 0.277 189 S C -0.376 174.131 174.600 -0.155 0.000 1.230 189 S CA -0.279 57.845 58.200 -0.128 0.000 1.053 189 S CB 1.275 64.447 63.200 -0.046 0.000 0.955 189 S HN 1.115 nan 8.310 nan 0.000 0.488 190 V N 2.977 122.812 119.914 -0.132 0.000 2.823 190 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 190 V C -2.708 173.345 176.094 -0.069 0.000 1.072 190 V CA -2.577 59.657 62.300 -0.110 0.000 0.937 190 V CB 1.896 33.648 31.823 -0.119 0.000 1.013 190 V HN 0.623 nan 8.190 nan 0.000 0.430 191 P HA 0.255 nan 4.420 nan 0.000 0.276 191 P C -0.205 177.076 177.300 -0.031 0.000 1.261 191 P CA 0.006 63.085 63.100 -0.036 0.000 0.800 191 P CB 0.516 32.198 31.700 -0.030 0.000 1.066 192 T N 0.823 115.363 114.554 -0.023 0.000 2.817 192 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 192 T C 0.696 175.387 174.700 -0.015 0.000 0.958 192 T CA 0.108 62.197 62.100 -0.018 0.000 1.157 192 T CB -0.254 68.606 68.868 -0.013 0.000 0.898 192 T HN 0.354 nan 8.240 nan 0.000 0.536 193 S N 1.941 117.632 115.700 -0.014 0.000 4.333 193 S HA 0.824 5.294 4.470 -0.000 0.000 0.203 193 S C 1.561 176.158 174.600 -0.005 0.000 1.107 193 S CA -0.050 58.144 58.200 -0.010 0.000 1.753 193 S CB 0.056 63.249 63.200 -0.012 0.000 1.009 193 S HN 0.945 nan 8.310 nan 0.000 0.779 194 T N -0.509 114.044 114.554 -0.002 0.000 3.426 194 T HA 0.259 4.609 4.350 -0.000 0.000 0.276 194 T C -0.179 174.525 174.700 0.008 0.000 0.846 194 T CA -0.131 61.971 62.100 0.003 0.000 0.870 194 T CB 0.041 68.911 68.868 0.003 0.000 1.198 194 T HN 0.209 nan 8.240 nan 0.000 0.681 195 E N 3.115 123.319 120.200 0.008 0.000 2.202 195 E HA 0.489 4.838 4.350 -0.000 0.000 0.272 195 E C 0.012 176.624 176.600 0.019 0.000 0.951 195 E CA 0.216 56.624 56.400 0.013 0.000 0.813 195 E CB 1.741 31.448 29.700 0.012 0.000 1.151 195 E HN 0.607 nan 8.360 nan 0.000 0.398 196 T N -0.999 113.572 114.554 0.029 0.000 2.155 196 T HA -0.146 4.204 4.350 -0.000 0.000 0.227 196 T C -0.117 174.617 174.700 0.056 0.000 1.026 196 T CA 0.060 62.187 62.100 0.044 0.000 1.465 196 T CB -0.559 68.336 68.868 0.045 0.000 1.016 196 T HN 0.163 nan 8.240 nan 0.000 0.405 197 V N 5.471 125.437 119.914 0.087 0.000 2.516 197 V HA 0.359 4.479 4.120 -0.000 0.000 0.271 197 V C 0.555 176.810 176.094 0.269 0.000 0.992 197 V CA -0.775 61.601 62.300 0.126 0.000 0.857 197 V CB 1.679 33.519 31.823 0.027 0.000 1.047 197 V HN 1.189 nan 8.190 nan 0.000 0.455 198 T N 2.567 117.287 114.554 0.278 0.000 2.918 198 T HA 0.409 4.759 4.350 -0.000 0.000 0.283 198 T C -0.089 174.771 174.700 0.267 0.000 1.001 198 T CA -0.319 61.922 62.100 0.235 0.000 1.041 198 T CB 1.515 70.447 68.868 0.105 0.000 1.028 198 T HN 0.827 nan 8.240 nan 0.000 0.511 199 c N 3.390 121.928 118.600 -0.104 0.000 2.386 199 c HA 0.598 5.168 4.570 -0.000 0.000 0.318 199 c C -0.513 173.356 174.090 -0.369 0.000 1.128 199 c CA -1.307 54.652 56.329 -0.618 0.000 1.438 199 c CB -1.647 40.067 42.510 -1.327 0.000 1.987 199 c HN 0.868 nan 8.230 nan 0.000 0.426 200 N N 3.236 121.771 118.700 -0.276 0.000 2.458 200 N HA 0.546 5.286 4.740 -0.000 0.000 0.270 200 N C -0.706 174.673 175.510 -0.218 0.000 1.102 200 N CA -0.407 52.536 53.050 -0.178 0.000 0.967 200 N CB 1.408 39.834 38.487 -0.102 0.000 1.078 200 N HN 0.548 nan 8.380 nan 0.000 0.471 201 V N 0.640 120.448 119.914 -0.178 0.000 2.604 201 V HA 0.836 4.956 4.120 -0.000 0.000 0.305 201 V C -0.473 175.565 176.094 -0.094 0.000 1.043 201 V CA -0.795 61.404 62.300 -0.168 0.000 0.888 201 V CB 1.472 33.167 31.823 -0.213 0.000 0.995 201 V HN 0.870 nan 8.190 nan 0.000 0.429 202 A N 3.065 125.852 122.820 -0.055 0.000 2.374 202 A HA 0.749 5.069 4.320 -0.000 0.000 0.305 202 A C -0.967 176.671 177.584 0.090 0.000 1.053 202 A CA -0.458 51.581 52.037 0.002 0.000 0.726 202 A CB 1.197 20.190 19.000 -0.012 0.000 1.229 202 A HN 0.965 nan 8.150 nan 0.000 0.431 203 H N 2.944 122.005 119.070 -0.015 0.000 2.917 203 H HA 0.431 4.987 4.556 -0.000 0.000 0.279 203 H C 0.928 176.268 175.328 0.021 0.000 1.211 203 H CA 0.171 56.234 56.048 0.027 0.000 1.534 203 H CB 1.492 31.293 29.762 0.065 0.000 1.581 203 H HN 0.830 nan 8.280 nan 0.000 0.510 204 A N 6.094 128.821 122.820 -0.155 0.000 1.927 204 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 204 A C -0.663 176.799 177.584 -0.204 0.000 1.185 204 A CA 1.130 53.078 52.037 -0.149 0.000 0.639 204 A CB -1.108 17.824 19.000 -0.114 0.000 0.820 204 A HN 0.525 nan 8.150 nan 0.000 0.451 205 P HA -0.190 nan 4.420 nan 0.000 0.202 205 P C 1.734 178.975 177.300 -0.098 0.000 1.121 205 P CA 2.334 65.275 63.100 -0.265 0.000 0.939 205 P CB -0.378 31.072 31.700 -0.417 0.000 0.761 206 S N -1.533 114.166 115.700 -0.001 0.000 2.528 206 S HA -0.065 4.405 4.470 -0.000 0.000 0.244 206 S C 0.682 175.320 174.600 0.064 0.000 0.982 206 S CA 0.970 59.235 58.200 0.108 0.000 0.953 206 S CB -1.274 62.066 63.200 0.234 0.000 0.754 206 S HN 0.151 nan 8.310 nan 0.000 0.529 207 S N 0.981 116.693 115.700 0.020 0.000 3.858 207 S HA -0.123 4.347 4.470 -0.000 0.000 0.356 207 S C 0.246 174.868 174.600 0.037 0.000 1.013 207 S CA 0.718 58.926 58.200 0.014 0.000 1.083 207 S CB -2.562 60.645 63.200 0.011 0.000 0.883 207 S HN 1.093 nan 8.310 nan 0.000 0.475 208 T N -1.320 113.275 114.554 0.068 0.000 2.888 208 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 208 T C -0.774 173.950 174.700 0.039 0.000 1.017 208 T CA -0.848 61.289 62.100 0.063 0.000 1.022 208 T CB 2.205 71.126 68.868 0.087 0.000 1.013 208 T HN 0.302 nan 8.240 nan 0.000 0.465 209 K N 1.320 121.723 120.400 0.005 0.000 2.565 209 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 209 K C -1.539 175.039 176.600 -0.037 0.000 0.956 209 K CA -0.963 55.314 56.287 -0.018 0.000 0.809 209 K CB 2.565 35.056 32.500 -0.015 0.000 1.267 209 K HN 0.734 nan 8.250 nan 0.000 0.438 210 V N -0.931 118.944 119.914 -0.064 0.000 2.668 210 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 210 V C -1.207 174.829 176.094 -0.096 0.000 1.071 210 V CA -0.895 61.358 62.300 -0.079 0.000 0.894 210 V CB 2.035 33.794 31.823 -0.108 0.000 1.008 210 V HN 0.636 nan 8.190 nan 0.000 0.425 211 D N 3.485 123.841 120.400 -0.074 0.000 2.473 211 D HA 0.314 4.954 4.640 -0.000 0.000 0.226 211 D C -0.411 175.852 176.300 -0.061 0.000 1.089 211 D CA -0.377 53.579 54.000 -0.073 0.000 0.883 211 D CB 2.143 42.919 40.800 -0.041 0.000 1.029 211 D HN 0.534 nan 8.370 nan 0.000 0.517 212 K N 2.231 122.577 120.400 -0.090 0.000 2.250 212 K HA 0.088 4.408 4.320 -0.000 0.000 0.285 212 K C -0.056 176.544 176.600 -0.001 0.000 1.097 212 K CA -0.433 55.820 56.287 -0.055 0.000 0.913 212 K CB 0.306 32.752 32.500 -0.090 0.000 1.179 212 K HN 0.098 nan 8.250 nan 0.000 0.462 213 K N 4.645 125.061 120.400 0.027 0.000 2.350 213 K HA 0.139 4.459 4.320 -0.000 0.000 0.279 213 K C -0.328 176.324 176.600 0.086 0.000 1.027 213 K CA -0.497 55.829 56.287 0.066 0.000 0.969 213 K CB 0.498 33.029 32.500 0.052 0.000 0.954 213 K HN 0.457 nan 8.250 nan 0.000 0.474 214 I N 6.453 127.102 120.570 0.131 0.000 2.282 214 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 214 I C 0.294 176.465 176.117 0.090 0.000 1.090 214 I CA -0.676 60.703 61.300 0.132 0.000 1.231 214 I CB -0.003 38.118 38.000 0.200 0.000 1.434 214 I HN 0.273 nan 8.210 nan 0.000 0.487 215 V N 6.029 125.985 119.914 0.069 0.000 2.509 215 V HA 0.633 4.753 4.120 -0.000 0.000 0.284 215 V C -2.245 173.877 176.094 0.047 0.000 1.047 215 V CA -1.648 60.682 62.300 0.051 0.000 0.952 215 V CB 0.767 32.615 31.823 0.041 0.000 0.988 215 V HN 0.494 nan 8.190 nan 0.000 0.469 216 P HA 0.362 nan 4.420 nan 0.000 0.269 216 P C -0.593 176.725 177.300 0.029 0.000 1.215 216 P CA -0.187 62.932 63.100 0.032 0.000 0.780 216 P CB 0.353 32.067 31.700 0.023 0.000 0.898 217 R N 0.000 120.516 120.500 0.027 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.113 56.100 0.022 0.000 0.921 217 R CB 0.000 30.315 30.300 0.024 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535