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 2htl_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 2 I N -0.007 120.548 120.570 -0.024 0.000 2.441 2 I HA 0.411 4.582 4.170 0.002 0.000 0.287 2 I C 0.008 176.111 176.117 -0.024 0.000 1.049 2 I CA -0.714 60.574 61.300 -0.019 0.000 1.381 2 I CB 1.217 39.204 38.000 -0.023 0.000 1.409 2 I HN 0.283 nan 8.210 nan 0.000 0.523 3 V N 7.229 127.137 119.914 -0.010 0.000 2.334 3 V HA 0.391 4.512 4.120 0.002 0.000 0.281 3 V C 0.071 176.166 176.094 0.001 0.000 1.016 3 V CA -0.659 61.639 62.300 -0.002 0.000 0.832 3 V CB 0.771 32.599 31.823 0.007 0.000 0.999 3 V HN 0.460 nan 8.190 nan 0.000 0.439 4 L N 4.560 125.780 121.223 -0.004 0.000 2.292 4 L HA 0.599 4.940 4.340 0.002 0.000 0.284 4 L C 0.203 177.090 176.870 0.028 0.000 1.065 4 L CA -0.034 54.803 54.840 -0.005 0.000 0.806 4 L CB 1.439 43.468 42.059 -0.050 0.000 1.175 4 L HN 0.603 nan 8.230 nan 0.000 0.431 5 T N 1.951 116.528 114.554 0.037 0.000 2.892 5 T HA 0.269 4.620 4.350 0.002 0.000 0.311 5 T C -0.381 174.361 174.700 0.069 0.000 1.033 5 T CA -0.732 61.399 62.100 0.052 0.000 0.991 5 T CB 0.970 69.865 68.868 0.045 0.000 0.981 5 T HN 0.455 nan 8.240 nan 0.000 0.457 6 Q N 1.795 121.644 119.800 0.082 0.000 2.296 6 Q HA 0.238 4.580 4.340 0.002 0.000 0.263 6 Q C 1.088 177.145 176.000 0.094 0.000 1.026 6 Q CA -0.307 55.564 55.803 0.114 0.000 0.912 6 Q CB 1.224 30.040 28.738 0.131 0.000 1.198 6 Q HN 0.628 nan 8.270 nan 0.000 0.407 7 S N 3.451 119.212 115.700 0.102 0.000 2.344 7 S HA -0.027 4.445 4.470 0.002 0.000 0.217 7 S C -1.427 173.208 174.600 0.058 0.000 1.033 7 S CA 0.614 58.857 58.200 0.073 0.000 1.017 7 S CB -0.457 62.786 63.200 0.072 0.000 0.941 7 S HN 0.540 nan 8.310 nan 0.000 0.430 8 P HA 0.363 nan 4.420 nan 0.000 0.281 8 P C -0.087 177.239 177.300 0.043 0.000 1.286 8 P CA -0.032 63.097 63.100 0.049 0.000 0.772 8 P CB 1.190 32.922 31.700 0.052 0.000 0.862 9 A N 4.334 127.169 122.820 0.026 0.000 1.825 9 A HA -0.003 4.318 4.320 0.002 0.000 0.214 9 A C 0.710 178.298 177.584 0.005 0.000 1.206 9 A CA 1.338 53.382 52.037 0.012 0.000 0.609 9 A CB -0.713 18.288 19.000 0.003 0.000 0.851 9 A HN 0.498 nan 8.150 nan 0.000 0.445 10 I N -0.372 120.201 120.570 0.005 0.000 2.530 10 I HA 0.541 4.712 4.170 0.002 0.000 0.297 10 I C -0.130 176.003 176.117 0.026 0.000 1.011 10 I CA -0.151 61.154 61.300 0.010 0.000 1.107 10 I CB 1.861 39.855 38.000 -0.010 0.000 1.285 10 I HN 0.594 nan 8.210 nan 0.000 0.436 11 M N 2.326 121.955 119.600 0.047 0.000 2.465 11 M HA 0.715 5.196 4.480 0.002 0.000 0.284 11 M C -1.455 174.895 176.300 0.084 0.000 1.212 11 M CA -0.526 54.809 55.300 0.059 0.000 0.910 11 M CB 2.265 34.898 32.600 0.055 0.000 1.725 11 M HN 0.299 nan 8.290 nan 0.000 0.477 12 S N 1.250 117.009 115.700 0.098 0.000 2.532 12 S HA 0.997 5.468 4.470 0.002 0.000 0.301 12 S C -1.041 173.611 174.600 0.087 0.000 1.083 12 S CA -0.627 57.648 58.200 0.125 0.000 1.025 12 S CB 1.977 65.310 63.200 0.223 0.000 1.056 12 S HN 0.943 nan 8.310 nan 0.000 0.494 13 A N 1.407 124.264 122.820 0.063 0.000 2.513 13 A HA 0.786 5.107 4.320 0.002 0.000 0.296 13 A C -0.382 177.205 177.584 0.006 0.000 1.052 13 A CA -0.606 51.450 52.037 0.031 0.000 0.714 13 A CB 0.726 19.740 19.000 0.023 0.000 1.279 13 A HN 1.087 nan 8.150 nan 0.000 0.397 14 A N 2.666 125.481 122.820 -0.009 0.000 2.448 14 A HA 0.642 4.963 4.320 0.002 0.000 0.239 14 A C -2.421 175.147 177.584 -0.028 0.000 1.080 14 A CA -0.941 51.078 52.037 -0.030 0.000 0.779 14 A CB -0.661 18.321 19.000 -0.030 0.000 1.026 14 A HN 0.523 nan 8.150 nan 0.000 0.499 15 P HA 0.364 nan 4.420 nan 0.000 0.271 15 P C 0.336 177.618 177.300 -0.031 0.000 1.226 15 P CA 1.618 64.701 63.100 -0.028 0.000 0.765 15 P CB 0.588 32.271 31.700 -0.028 0.000 0.835 16 G N 1.432 110.210 108.800 -0.037 0.000 2.756 16 G HA2 -0.032 3.929 3.960 0.002 0.000 0.272 16 G HA3 -0.032 3.929 3.960 0.002 0.000 0.272 16 G C -0.902 173.971 174.900 -0.043 0.000 1.128 16 G CA -0.456 44.619 45.100 -0.042 0.000 1.145 16 G HN 0.658 nan 8.290 nan 0.000 0.545 17 D N -0.422 119.945 120.400 -0.054 0.000 2.654 17 D HA 0.371 5.012 4.640 0.002 0.000 0.231 17 D C -0.427 175.833 176.300 -0.067 0.000 1.239 17 D CA -0.749 53.222 54.000 -0.049 0.000 0.790 17 D CB 1.254 42.034 40.800 -0.033 0.000 1.480 17 D HN 0.162 nan 8.370 nan 0.000 0.442 18 K N 2.513 122.877 120.400 -0.060 0.000 2.219 18 K HA 0.384 4.706 4.320 0.002 0.000 0.280 18 K C -0.956 175.606 176.600 -0.064 0.000 1.104 18 K CA -0.411 55.833 56.287 -0.072 0.000 0.925 18 K CB 0.199 32.663 32.500 -0.060 0.000 1.261 18 K HN 0.210 nan 8.250 nan 0.000 0.445 19 V N 3.407 123.272 119.914 -0.083 0.000 2.435 19 V HA 0.366 4.488 4.120 0.002 0.000 0.290 19 V C -0.280 175.765 176.094 -0.082 0.000 1.030 19 V CA -0.707 61.556 62.300 -0.063 0.000 0.881 19 V CB 1.623 33.417 31.823 -0.049 0.000 0.983 19 V HN 0.722 nan 8.190 nan 0.000 0.445 20 T N 5.879 120.399 114.554 -0.056 0.000 3.031 20 T HA 0.561 4.912 4.350 0.002 0.000 0.305 20 T C -0.486 174.194 174.700 -0.033 0.000 0.985 20 T CA -0.507 61.553 62.100 -0.067 0.000 1.008 20 T CB 1.260 70.097 68.868 -0.051 0.000 1.005 20 T HN 0.732 nan 8.240 nan 0.000 0.444 21 M N 1.157 120.723 119.600 -0.056 0.000 2.311 21 M HA 0.615 5.096 4.480 0.002 0.000 0.325 21 M C -0.665 175.707 176.300 0.120 0.000 1.061 21 M CA -0.666 54.653 55.300 0.032 0.000 0.957 21 M CB 1.342 33.979 32.600 0.062 0.000 1.646 21 M HN 0.271 nan 8.290 nan 0.000 0.434 22 T N 1.673 116.328 114.554 0.169 0.000 2.849 22 T HA 0.350 4.701 4.350 0.002 0.000 0.284 22 T C -0.483 174.419 174.700 0.337 0.000 1.004 22 T CA -0.378 61.857 62.100 0.226 0.000 1.021 22 T CB 1.146 70.097 68.868 0.138 0.000 1.013 22 T HN 0.856 nan 8.240 nan 0.000 0.527 23 c N 2.820 121.610 118.600 0.317 0.000 3.233 23 c HA 0.484 5.055 4.570 0.002 0.000 0.299 23 c C -0.333 173.848 174.090 0.151 0.000 1.060 23 c CA -0.700 55.745 56.329 0.193 0.000 1.382 23 c CB -1.113 41.419 42.510 0.036 0.000 1.828 23 c HN 0.831 nan 8.230 nan 0.000 0.530 24 S N 3.850 119.618 115.700 0.114 0.000 2.430 24 S HA 0.652 5.123 4.470 0.002 0.000 0.289 24 S C 0.452 175.092 174.600 0.067 0.000 1.143 24 S CA -0.210 58.051 58.200 0.101 0.000 1.067 24 S CB 1.262 64.508 63.200 0.078 0.000 0.964 24 S HN 1.130 nan 8.310 nan 0.000 0.485 25 A N 2.628 125.491 122.820 0.073 0.000 2.386 25 A HA 0.438 4.759 4.320 0.002 0.000 0.248 25 A C 1.266 178.872 177.584 0.037 0.000 1.082 25 A CA -0.380 51.679 52.037 0.037 0.000 0.789 25 A CB 0.130 19.152 19.000 0.038 0.000 1.025 25 A HN 0.938 nan 8.150 nan 0.000 0.490 26 S N 0.414 116.128 115.700 0.023 0.000 2.603 26 S HA 0.281 4.752 4.470 0.002 0.000 0.220 26 S C 0.746 175.359 174.600 0.023 0.000 0.967 26 S CA 0.699 58.912 58.200 0.022 0.000 0.920 26 S CB -0.257 62.953 63.200 0.016 0.000 0.773 26 S HN 0.643 nan 8.310 nan 0.000 0.529 27 S N -0.224 115.492 115.700 0.026 0.000 3.287 27 S HA 0.541 5.013 4.470 0.002 0.000 0.324 27 S C -1.053 173.571 174.600 0.040 0.000 1.205 27 S CA -0.657 57.560 58.200 0.029 0.000 1.020 27 S CB 1.240 64.454 63.200 0.024 0.000 1.398 27 S HN 0.204 nan 8.310 nan 0.000 0.679 28 S N 1.638 117.363 115.700 0.041 0.000 2.410 28 S HA 0.629 5.101 4.470 0.002 0.000 0.304 28 S C -0.575 174.059 174.600 0.056 0.000 1.095 28 S CA -0.519 57.712 58.200 0.052 0.000 1.089 28 S CB -0.351 62.874 63.200 0.043 0.000 0.968 28 S HN 0.601 nan 8.310 nan 0.000 0.480 29 V N 2.695 122.657 119.914 0.079 0.000 3.001 29 V HA 1.011 5.132 4.120 0.002 0.000 0.314 29 V C -0.413 175.729 176.094 0.081 0.000 1.099 29 V CA -0.912 61.413 62.300 0.041 0.000 0.989 29 V CB 1.843 33.624 31.823 -0.070 0.000 1.040 29 V HN 0.805 nan 8.190 nan 0.000 0.434 30 S N 0.737 116.447 115.700 0.017 0.000 2.549 30 S HA 0.734 5.205 4.470 0.002 0.000 0.280 30 S C -0.941 173.638 174.600 -0.035 0.000 1.109 30 S CA -0.698 57.497 58.200 -0.008 0.000 0.905 30 S CB 0.982 64.216 63.200 0.056 0.000 1.081 30 S HN 1.495 nan 8.310 nan 0.000 0.477 31 Y N 0.575 120.864 120.300 -0.019 0.000 2.976 31 Y HA -0.207 4.344 4.550 0.002 0.000 0.184 31 Y C 0.438 176.069 175.900 -0.449 0.000 1.493 31 Y CA 0.381 58.404 58.100 -0.128 0.000 0.851 31 Y CB -1.919 36.517 38.460 -0.041 0.000 1.355 31 Y HN 0.858 nan 8.280 nan 0.000 0.382 32 I N -0.864 119.398 120.570 -0.512 0.000 3.156 32 I HA 0.580 4.751 4.170 0.002 0.000 0.306 32 I C 0.417 176.064 176.117 -0.783 0.000 1.048 32 I CA -0.769 60.092 61.300 -0.732 0.000 1.207 32 I CB 0.738 38.244 38.000 -0.822 0.000 1.456 32 I HN 0.248 nan 8.210 nan 0.000 0.616 33 H N 0.457 119.351 119.070 -0.292 0.000 2.768 33 H HA 0.366 4.923 4.556 0.002 0.000 0.371 33 H C -1.805 173.209 175.328 -0.522 0.000 1.151 33 H CA -0.479 55.421 56.048 -0.247 0.000 1.165 33 H CB 0.996 30.648 29.762 -0.184 0.000 1.722 33 H HN 0.652 nan 8.280 nan 0.000 0.543 34 W N 1.474 122.673 121.300 -0.168 0.000 2.606 34 W HA 0.457 5.119 4.660 0.003 0.000 0.332 34 W C -0.858 175.513 176.519 -0.247 0.000 1.052 34 W CA -0.568 56.716 57.345 -0.101 0.000 1.223 34 W CB 1.061 30.574 29.460 0.088 0.000 1.383 34 W HN 0.414 nan 8.180 nan 0.000 0.524 35 Y N 1.140 121.789 120.300 0.582 0.000 2.391 35 Y HA 0.275 4.827 4.550 0.002 0.000 0.341 35 Y C -0.009 176.098 175.900 0.346 0.000 0.965 35 Y CA -1.380 56.982 58.100 0.438 0.000 1.067 35 Y CB 1.844 40.514 38.460 0.349 0.000 1.199 35 Y HN 0.324 nan 8.280 nan 0.000 0.450 36 Q N 3.718 123.635 119.800 0.195 0.000 2.296 36 Q HA 0.257 4.598 4.340 0.002 0.000 0.257 36 Q C -1.066 174.817 176.000 -0.195 0.000 0.942 36 Q CA -0.638 55.008 55.803 -0.262 0.000 0.939 36 Q CB 1.121 29.305 28.738 -0.924 0.000 1.198 36 Q HN 0.767 nan 8.270 nan 0.000 0.429 37 Q N 4.438 124.135 119.800 -0.171 0.000 2.413 37 Q HA 0.270 4.611 4.340 0.002 0.000 0.258 37 Q C -1.153 174.752 176.000 -0.159 0.000 1.037 37 Q CA -0.482 55.268 55.803 -0.088 0.000 0.764 37 Q CB 0.973 29.755 28.738 0.073 0.000 1.217 37 Q HN 0.525 nan 8.270 nan 0.000 0.490 38 K N 1.276 121.578 120.400 -0.164 0.000 2.295 38 K HA 0.211 4.532 4.320 0.002 0.000 0.270 38 K C -0.204 176.349 176.600 -0.078 0.000 1.011 38 K CA -0.203 56.005 56.287 -0.132 0.000 0.953 38 K CB 0.875 33.306 32.500 -0.114 0.000 0.956 38 K HN 0.510 nan 8.250 nan 0.000 0.477 39 S N 1.381 117.044 115.700 -0.062 0.000 2.571 39 S HA 0.109 4.580 4.470 0.002 0.000 0.297 39 S C 0.946 175.526 174.600 -0.032 0.000 1.234 39 S CA 0.697 58.874 58.200 -0.038 0.000 1.120 39 S CB -0.090 63.092 63.200 -0.030 0.000 0.923 39 S HN 0.914 nan 8.310 nan 0.000 0.504 40 G N 2.259 111.042 108.800 -0.028 0.000 2.149 40 G HA2 -0.199 3.762 3.960 0.002 0.000 0.235 40 G HA3 -0.199 3.762 3.960 0.002 0.000 0.235 40 G C 0.058 174.940 174.900 -0.030 0.000 1.018 40 G CA 0.178 45.262 45.100 -0.026 0.000 0.728 40 G HN 0.903 nan 8.290 nan 0.000 0.508 41 T N -0.976 113.557 114.554 -0.036 0.000 2.816 41 T HA 0.626 4.978 4.350 0.002 0.000 0.299 41 T C 0.476 175.150 174.700 -0.042 0.000 1.230 41 T CA 0.535 62.614 62.100 -0.035 0.000 1.007 41 T CB 1.316 70.165 68.868 -0.031 0.000 1.289 41 T HN 0.612 nan 8.240 nan 0.000 0.508 42 S N 3.654 119.333 115.700 -0.035 0.000 2.546 42 S HA 0.212 4.684 4.470 0.002 0.000 0.290 42 S C -2.413 172.165 174.600 -0.036 0.000 1.290 42 S CA -0.467 57.710 58.200 -0.039 0.000 1.069 42 S CB 0.147 63.336 63.200 -0.020 0.000 0.846 42 S HN 0.488 nan 8.310 nan 0.000 0.495 43 P HA 0.149 nan 4.420 nan 0.000 0.262 43 P C -0.424 176.902 177.300 0.043 0.000 1.199 43 P CA 0.170 63.256 63.100 -0.025 0.000 0.763 43 P CB 0.304 31.932 31.700 -0.119 0.000 0.790 44 K N 2.588 123.059 120.400 0.118 0.000 2.156 44 K HA 0.378 4.700 4.320 0.002 0.000 0.254 44 K C 0.291 177.187 176.600 0.492 0.000 0.950 44 K CA -0.967 55.462 56.287 0.236 0.000 0.849 44 K CB 1.664 34.279 32.500 0.192 0.000 1.100 44 K HN 0.295 nan 8.250 nan 0.000 0.434 45 R N 2.128 122.963 120.500 0.558 0.000 2.316 45 R HA 0.006 4.347 4.340 0.002 0.000 0.314 45 R C 0.014 176.694 176.300 0.634 0.000 1.069 45 R CA 0.130 56.601 56.100 0.619 0.000 0.959 45 R CB 0.394 30.952 30.300 0.430 0.000 0.987 45 R HN 0.780 nan 8.270 nan 0.000 0.446 46 W N 4.026 125.420 121.300 0.157 0.000 3.103 46 W HA 0.175 4.837 4.660 0.002 0.000 0.258 46 W C -0.201 176.398 176.519 0.132 0.000 1.001 46 W CA -0.077 57.324 57.345 0.092 0.000 1.940 46 W CB 0.475 29.959 29.460 0.039 0.000 1.116 46 W HN 0.372 nan 8.180 nan 0.000 0.600 47 I N -0.023 120.769 120.570 0.371 0.000 2.646 47 I HA 0.290 4.462 4.170 0.002 0.000 0.299 47 I C -0.851 175.505 176.117 0.398 0.000 1.036 47 I CA -0.935 60.542 61.300 0.296 0.000 1.074 47 I CB 1.649 39.822 38.000 0.288 0.000 1.258 47 I HN -0.003 nan 8.210 nan 0.000 0.430 48 Y N 0.911 121.343 120.300 0.220 0.000 2.571 48 Y HA 0.566 5.118 4.550 0.002 0.000 0.341 48 Y C -0.794 175.250 175.900 0.240 0.000 1.076 48 Y CA -1.588 56.714 58.100 0.338 0.000 1.029 48 Y CB 1.346 40.015 38.460 0.347 0.000 1.308 48 Y HN 0.577 nan 8.280 nan 0.000 0.461 49 D N 2.508 123.062 120.400 0.258 0.000 2.705 49 D HA -0.197 4.444 4.640 0.002 0.000 0.240 49 D C 0.615 177.061 176.300 0.244 0.000 1.137 49 D CA 1.703 55.839 54.000 0.227 0.000 0.677 49 D CB -1.368 39.553 40.800 0.200 0.000 1.049 49 D HN 1.004 nan 8.370 nan 0.000 0.427 50 T N -2.869 111.755 114.554 0.117 0.000 10.649 50 T HA -0.357 3.995 4.350 0.002 0.000 0.405 50 T C 1.211 176.018 174.700 0.179 0.000 1.545 50 T CA 2.886 65.099 62.100 0.188 0.000 2.508 50 T CB -1.198 67.785 68.868 0.191 0.000 2.850 50 T HN 0.719 nan 8.240 nan 0.000 1.062 51 S N -1.703 114.040 115.700 0.071 0.000 2.551 51 S HA 0.275 4.746 4.470 0.002 0.000 0.276 51 S C -0.135 174.398 174.600 -0.111 0.000 1.051 51 S CA -0.657 57.550 58.200 0.012 0.000 1.377 51 S CB 0.552 63.762 63.200 0.018 0.000 1.208 51 S HN 0.495 nan 8.310 nan 0.000 0.656 52 K N 2.152 122.368 120.400 -0.306 0.000 2.276 52 K HA 0.407 4.728 4.320 0.002 0.000 0.283 52 K C -0.667 175.682 176.600 -0.419 0.000 1.044 52 K CA -0.233 55.761 56.287 -0.489 0.000 0.944 52 K CB 0.901 32.872 32.500 -0.881 0.000 1.012 52 K HN 0.295 nan 8.250 nan 0.000 0.472 53 L N 3.391 124.500 121.223 -0.190 0.000 2.319 53 L HA 0.113 4.454 4.340 0.002 0.000 0.280 53 L C 0.440 177.325 176.870 0.025 0.000 1.099 53 L CA -0.103 54.671 54.840 -0.110 0.000 0.828 53 L CB 0.884 42.876 42.059 -0.113 0.000 1.150 53 L HN 0.723 nan 8.230 nan 0.000 0.442 54 T N 1.308 115.906 114.554 0.075 0.000 2.849 54 T HA 0.023 4.374 4.350 0.002 0.000 0.284 54 T C 0.477 175.172 174.700 -0.010 0.000 1.004 54 T CA -0.476 61.717 62.100 0.154 0.000 1.021 54 T CB 1.246 70.194 68.868 0.133 0.000 1.013 54 T HN 0.639 nan 8.240 nan 0.000 0.527 55 S N 0.408 116.118 115.700 0.017 0.000 2.575 55 S HA 0.331 4.802 4.470 0.002 0.000 0.295 55 S C 1.524 176.101 174.600 -0.038 0.000 1.267 55 S CA 0.828 59.024 58.200 -0.006 0.000 1.074 55 S CB -0.973 62.234 63.200 0.012 0.000 0.829 55 S HN 1.247 nan 8.310 nan 0.000 0.497 56 G N 3.297 112.066 108.800 -0.052 0.000 2.349 56 G HA2 -0.245 3.716 3.960 0.002 0.000 0.213 56 G HA3 -0.245 3.716 3.960 0.002 0.000 0.213 56 G C 0.098 174.917 174.900 -0.135 0.000 1.044 56 G CA -0.185 44.885 45.100 -0.051 0.000 0.633 56 G HN 1.248 nan 8.290 nan 0.000 0.506 57 V N 4.691 124.406 119.914 -0.331 0.000 2.493 57 V HA 0.350 4.471 4.120 0.002 0.000 0.292 57 V C -0.883 175.106 176.094 -0.174 0.000 1.016 57 V CA -0.521 61.457 62.300 -0.536 0.000 1.097 57 V CB 0.537 31.826 31.823 -0.889 0.000 0.947 57 V HN 0.425 nan 8.190 nan 0.000 0.479 58 P HA 0.067 nan 4.420 nan 0.000 0.269 58 P C 0.914 178.269 177.300 0.092 0.000 1.209 58 P CA -0.106 63.047 63.100 0.088 0.000 0.776 58 P CB 0.864 32.673 31.700 0.182 0.000 0.876 59 V N 1.527 121.457 119.914 0.027 0.000 3.078 59 V HA -0.196 3.926 4.120 0.002 0.000 0.265 59 V C 2.273 178.352 176.094 -0.024 0.000 1.122 59 V CA 1.422 63.721 62.300 -0.001 0.000 1.141 59 V CB -1.741 30.071 31.823 -0.018 0.000 0.735 59 V HN 0.570 nan 8.190 nan 0.000 0.498 60 R N -0.202 120.261 120.500 -0.062 0.000 2.303 60 R HA -0.006 4.335 4.340 0.002 0.000 0.225 60 R C 0.403 176.501 176.300 -0.336 0.000 1.114 60 R CA 0.799 56.776 56.100 -0.204 0.000 1.007 60 R CB -0.579 29.558 30.300 -0.272 0.000 0.861 60 R HN 0.474 nan 8.270 nan 0.000 0.471 61 F N 1.244 121.144 119.950 -0.083 0.000 2.399 61 F HA 0.405 4.933 4.527 0.003 0.000 0.328 61 F C 0.292 176.007 175.800 -0.143 0.000 1.084 61 F CA -0.227 57.701 58.000 -0.119 0.000 1.053 61 F CB 1.905 40.828 39.000 -0.128 0.000 1.209 61 F HN 0.113 nan 8.300 nan 0.000 0.502 62 S N 0.451 116.178 115.700 0.044 0.000 2.606 62 S HA 0.678 5.150 4.470 0.002 0.000 0.290 62 S C -0.992 173.554 174.600 -0.090 0.000 1.103 62 S CA -0.904 57.274 58.200 -0.036 0.000 0.870 62 S CB 0.893 64.063 63.200 -0.050 0.000 1.077 62 S HN 1.034 nan 8.310 nan 0.000 0.448 63 G N 0.465 109.226 108.800 -0.065 0.000 2.600 63 G HA2 0.924 4.885 3.960 0.002 0.000 0.303 63 G HA3 0.924 4.885 3.960 0.002 0.000 0.303 63 G C -0.430 174.498 174.900 0.047 0.000 1.253 63 G CA -0.325 44.754 45.100 -0.035 0.000 0.974 63 G HN 2.009 nan 8.290 nan 0.000 0.483 64 S N -2.008 113.758 115.700 0.110 0.000 2.680 64 S HA 0.873 5.344 4.470 0.002 0.000 0.276 64 S C 0.071 174.695 174.600 0.040 0.000 1.189 64 S CA 0.512 58.754 58.200 0.069 0.000 0.909 64 S CB 0.955 64.151 63.200 -0.006 0.000 1.227 64 S HN 2.766 nan 8.310 nan 0.000 0.501 65 G N -0.153 108.558 108.800 -0.149 0.000 2.525 65 G HA2 0.461 4.423 3.960 0.002 0.000 0.685 65 G HA3 0.461 4.423 3.960 0.002 0.000 0.685 65 G C -0.357 174.044 174.900 -0.833 0.000 1.290 65 G CA 0.257 45.103 45.100 -0.424 0.000 0.915 65 G HN 2.570 nan 8.290 nan 0.000 0.548 66 S N -2.115 112.963 115.700 -1.037 0.000 2.656 66 S HA 0.887 5.359 4.470 0.002 0.000 0.265 66 S C 1.370 175.686 174.600 -0.473 0.000 1.132 66 S CA 0.704 58.374 58.200 -0.884 0.000 0.819 66 S CB 1.084 64.057 63.200 -0.380 0.000 1.119 66 S HN 3.107 nan 8.310 nan 0.000 0.476 67 G N 0.959 109.676 108.800 -0.140 0.000 5.431 67 G HA2 -0.339 3.623 3.960 0.002 0.000 0.322 67 G HA3 -0.339 3.623 3.960 0.002 0.000 0.322 67 G C 0.787 175.739 174.900 0.088 0.000 1.370 67 G CA 1.603 46.694 45.100 -0.014 0.000 0.963 67 G HN 1.975 nan 8.290 nan 0.000 0.797 68 T N -0.543 114.044 114.554 0.055 0.000 3.253 68 T HA 0.552 4.904 4.350 0.002 0.000 0.299 68 T C -0.185 174.592 174.700 0.127 0.000 0.927 68 T CA 1.637 63.801 62.100 0.106 0.000 0.926 68 T CB -0.229 68.670 68.868 0.051 0.000 1.183 68 T HN 1.427 nan 8.240 nan 0.000 0.557 69 S N 0.670 116.412 115.700 0.071 0.000 2.649 69 S HA 0.729 5.200 4.470 0.002 0.000 0.274 69 S C -2.007 172.561 174.600 -0.053 0.000 1.176 69 S CA -0.434 57.813 58.200 0.077 0.000 0.988 69 S CB 0.682 63.886 63.200 0.007 0.000 1.071 69 S HN 0.246 nan 8.310 nan 0.000 0.478 70 Y N 1.450 121.794 120.300 0.073 0.000 2.605 70 Y HA 0.801 5.353 4.550 0.003 0.000 0.343 70 Y C 0.253 176.309 175.900 0.260 0.000 1.036 70 Y CA -0.621 57.563 58.100 0.141 0.000 1.065 70 Y CB 2.260 40.802 38.460 0.137 0.000 1.288 70 Y HN 0.784 nan 8.280 nan 0.000 0.481 71 S N 1.048 117.019 115.700 0.452 0.000 2.535 71 S HA 0.613 5.085 4.470 0.002 0.000 0.272 71 S C -2.054 172.530 174.600 -0.026 0.000 1.149 71 S CA -0.840 57.529 58.200 0.282 0.000 0.888 71 S CB 1.208 64.471 63.200 0.105 0.000 1.110 71 S HN 0.809 nan 8.310 nan 0.000 0.463 72 L N 2.441 123.330 121.223 -0.556 0.000 2.343 72 L HA 0.824 5.165 4.340 0.002 0.000 0.275 72 L C -0.758 175.876 176.870 -0.394 0.000 1.056 72 L CA 0.040 54.395 54.840 -0.809 0.000 0.804 72 L CB 1.817 42.939 42.059 -1.563 0.000 1.203 72 L HN 0.997 nan 8.230 nan 0.000 0.440 73 T N 4.784 119.177 114.554 -0.267 0.000 2.912 73 T HA 0.564 4.915 4.350 0.002 0.000 0.299 73 T C -0.644 173.935 174.700 -0.202 0.000 1.052 73 T CA -0.366 61.623 62.100 -0.185 0.000 0.996 73 T CB 1.639 70.427 68.868 -0.134 0.000 1.070 73 T HN 0.373 nan 8.240 nan 0.000 0.465 74 I N 2.574 123.002 120.570 -0.236 0.000 2.410 74 I HA 0.390 4.562 4.170 0.002 0.000 0.286 74 I C -0.465 175.503 176.117 -0.248 0.000 1.009 74 I CA -0.837 60.245 61.300 -0.364 0.000 1.111 74 I CB 1.455 39.198 38.000 -0.429 0.000 1.262 74 I HN 0.420 nan 8.210 nan 0.000 0.443 75 N N 4.444 123.003 118.700 -0.234 0.000 2.426 75 N HA 0.341 5.083 4.740 0.002 0.000 0.257 75 N C -0.950 174.464 175.510 -0.160 0.000 1.002 75 N CA 0.265 53.220 53.050 -0.159 0.000 0.942 75 N CB 0.703 39.117 38.487 -0.121 0.000 1.112 75 N HN 0.637 nan 8.380 nan 0.000 0.499 76 T N 1.227 115.706 114.554 -0.125 0.000 1.803 76 T HA -0.236 4.115 4.350 0.002 0.000 0.613 76 T C -0.093 174.521 174.700 -0.144 0.000 0.923 76 T CA 0.226 62.261 62.100 -0.108 0.000 3.257 76 T CB -1.056 67.761 68.868 -0.085 0.000 1.901 76 T HN 0.547 nan 8.240 nan 0.000 0.423 77 M N 3.353 122.882 119.600 -0.119 0.000 2.146 77 M HA 0.217 4.698 4.480 0.002 0.000 0.352 77 M C 0.466 176.735 176.300 -0.051 0.000 1.343 77 M CA -0.273 54.961 55.300 -0.111 0.000 1.115 77 M CB 0.486 33.045 32.600 -0.068 0.000 1.657 77 M HN 0.458 nan 8.290 nan 0.000 0.471 78 E N 2.966 123.151 120.200 -0.024 0.000 2.849 78 E HA 0.335 4.686 4.350 0.002 0.000 0.257 78 E C 0.727 177.350 176.600 0.038 0.000 1.306 78 E CA 0.106 56.515 56.400 0.015 0.000 1.058 78 E CB 0.283 30.007 29.700 0.041 0.000 1.249 78 E HN 0.799 nan 8.360 nan 0.000 0.638 79 A N 0.637 123.479 122.820 0.035 0.000 1.855 79 A HA -0.179 4.142 4.320 0.002 0.000 0.215 79 A C 1.452 179.070 177.584 0.056 0.000 1.191 79 A CA 1.755 53.809 52.037 0.029 0.000 0.613 79 A CB -0.819 18.189 19.000 0.013 0.000 0.829 79 A HN 0.660 nan 8.150 nan 0.000 0.442 80 E N -0.353 119.896 120.200 0.081 0.000 2.495 80 E HA -0.117 4.234 4.350 0.002 0.000 0.204 80 E C -0.062 176.641 176.600 0.171 0.000 1.163 80 E CA 0.951 57.415 56.400 0.107 0.000 0.922 80 E CB -0.262 29.512 29.700 0.124 0.000 0.918 80 E HN 0.496 nan 8.360 nan 0.000 0.537 81 D N 0.861 121.376 120.400 0.192 0.000 2.423 81 D HA 0.142 4.784 4.640 0.002 0.000 0.212 81 D C 0.186 176.657 176.300 0.284 0.000 1.060 81 D CA 0.327 54.527 54.000 0.333 0.000 0.872 81 D CB 0.433 41.409 40.800 0.293 0.000 1.012 81 D HN 0.308 nan 8.370 nan 0.000 0.503 82 A N 0.578 123.481 122.820 0.138 0.000 2.395 82 A HA 0.626 4.947 4.320 0.002 0.000 0.286 82 A C 0.262 177.826 177.584 -0.033 0.000 1.193 82 A CA 0.376 52.460 52.037 0.077 0.000 0.852 82 A CB -0.194 18.832 19.000 0.043 0.000 1.118 82 A HN 0.192 nan 8.150 nan 0.000 0.524 83 A N 2.208 124.935 122.820 -0.154 0.000 3.201 83 A HA 0.861 5.183 4.320 0.002 0.000 0.303 83 A C -0.225 177.112 177.584 -0.413 0.000 1.173 83 A CA -0.306 51.543 52.037 -0.313 0.000 0.621 83 A CB 0.352 19.081 19.000 -0.452 0.000 1.468 83 A HN 0.736 nan 8.150 nan 0.000 0.632 84 T N 1.016 115.291 114.554 -0.465 0.000 2.770 84 T HA 0.596 4.947 4.350 0.002 0.000 0.283 84 T C -1.453 172.931 174.700 -0.528 0.000 0.988 84 T CA 0.245 62.104 62.100 -0.401 0.000 0.957 84 T CB 0.279 69.016 68.868 -0.218 0.000 0.930 84 T HN 0.328 nan 8.240 nan 0.000 0.443 85 Y N 1.806 122.057 120.300 -0.082 0.000 2.328 85 Y HA 0.445 4.997 4.550 0.002 0.000 0.337 85 Y C -0.354 175.597 175.900 0.084 0.000 1.008 85 Y CA -0.932 57.224 58.100 0.093 0.000 1.129 85 Y CB 0.984 39.540 38.460 0.161 0.000 1.185 85 Y HN 0.613 nan 8.280 nan 0.000 0.476 86 Y N 2.808 123.414 120.300 0.509 0.000 2.376 86 Y HA 0.356 4.907 4.550 0.003 0.000 0.326 86 Y C 0.194 176.271 175.900 0.294 0.000 0.970 86 Y CA -1.317 57.025 58.100 0.403 0.000 1.248 86 Y CB 0.907 39.613 38.460 0.409 0.000 1.117 86 Y HN 0.759 nan 8.280 nan 0.000 0.476 87 c N 3.035 121.647 118.600 0.020 0.000 2.604 87 c HA 0.658 5.229 4.570 0.002 0.000 0.396 87 c C -0.264 173.665 174.090 -0.268 0.000 1.282 87 c CA -0.367 55.557 56.329 -0.675 0.000 2.292 87 c CB 0.967 42.677 42.510 -1.334 0.000 2.633 87 c HN 0.852 nan 8.230 nan 0.000 0.620 88 Q N 2.158 121.729 119.800 -0.382 0.000 2.313 88 Q HA 0.360 4.701 4.340 0.002 0.000 0.260 88 Q C -1.420 174.426 176.000 -0.257 0.000 0.972 88 Q CA 0.001 55.602 55.803 -0.336 0.000 0.886 88 Q CB 2.102 30.574 28.738 -0.444 0.000 1.373 88 Q HN 1.032 nan 8.270 nan 0.000 0.416 89 Q N 1.955 121.605 119.800 -0.250 0.000 2.205 89 Q HA 0.569 4.911 4.340 0.002 0.000 0.249 89 Q C -0.571 175.459 176.000 0.050 0.000 0.948 89 Q CA -0.446 55.273 55.803 -0.140 0.000 0.895 89 Q CB 1.500 30.133 28.738 -0.176 0.000 1.249 89 Q HN 0.670 nan 8.270 nan 0.000 0.458 90 W N 1.616 122.916 121.300 -0.000 0.000 1.169 90 W HA 0.241 4.901 4.660 0.000 0.000 0.249 90 W C 0.124 176.685 176.519 0.069 0.000 0.845 90 W CA -0.207 57.167 57.345 0.047 0.000 1.812 90 W CB 0.376 29.891 29.460 0.091 0.000 0.997 90 W HN 0.959 nan 8.180 nan 0.000 0.436 91 S N -0.457 115.399 115.700 0.261 0.000 2.395 91 S HA 0.083 4.555 4.470 0.002 0.000 0.225 91 S C 0.787 175.504 174.600 0.195 0.000 1.027 91 S CA 0.757 59.069 58.200 0.186 0.000 0.965 91 S CB 0.007 63.276 63.200 0.114 0.000 0.812 91 S HN -0.043 nan 8.310 nan 0.000 0.482 92 S N 1.055 116.867 115.700 0.187 0.000 2.449 92 S HA 0.466 4.938 4.470 0.002 0.000 0.310 92 S C -0.897 173.843 174.600 0.234 0.000 1.096 92 S CA -0.660 57.649 58.200 0.180 0.000 1.095 92 S CB 1.167 64.425 63.200 0.097 0.000 1.007 92 S HN 0.617 nan 8.310 nan 0.000 0.474 93 H N 3.878 123.063 119.070 0.193 0.000 2.502 93 H HA 0.494 5.051 4.556 0.002 0.000 0.327 93 H C -2.254 173.123 175.328 0.082 0.000 1.099 93 H CA -1.341 54.825 56.048 0.196 0.000 1.323 93 H CB 0.673 30.611 29.762 0.294 0.000 1.450 93 H HN 0.313 nan 8.280 nan 0.000 0.502 94 P HA 0.094 nan 4.420 nan 0.000 0.285 94 P C -0.918 176.097 177.300 -0.476 0.000 1.259 94 P CA -0.853 61.776 63.100 -0.785 0.000 0.794 94 P CB 1.206 32.548 31.700 -0.597 0.000 0.940 95 Q N 1.909 121.279 119.800 -0.716 0.000 2.394 95 Q HA 0.124 4.465 4.340 0.002 0.000 0.303 95 Q C -0.350 175.395 176.000 -0.424 0.000 1.117 95 Q CA 0.590 55.973 55.803 -0.698 0.000 0.966 95 Q CB -1.102 26.813 28.738 -1.372 0.000 1.275 95 Q HN 0.596 nan 8.270 nan 0.000 0.429 96 T N -1.039 113.320 114.554 -0.325 0.000 2.900 96 T HA 0.743 5.095 4.350 0.002 0.000 0.303 96 T C -0.574 173.999 174.700 -0.211 0.000 1.142 96 T CA -0.773 61.234 62.100 -0.154 0.000 1.007 96 T CB 0.786 69.605 68.868 -0.082 0.000 1.156 96 T HN 0.407 nan 8.240 nan 0.000 0.490 97 F N 0.284 120.188 119.950 -0.077 0.000 2.483 97 F HA 0.689 5.217 4.527 0.001 0.000 0.329 97 F C 1.358 177.177 175.800 0.032 0.000 1.064 97 F CA -0.661 57.334 58.000 -0.007 0.000 0.986 97 F CB 1.455 40.441 39.000 -0.024 0.000 1.218 97 F HN 0.974 nan 8.300 nan 0.000 0.484 98 G N 0.012 108.975 108.800 0.272 0.000 2.572 98 G HA2 0.360 4.321 3.960 0.002 0.000 0.261 98 G HA3 0.360 4.321 3.960 0.002 0.000 0.261 98 G C 0.984 176.060 174.900 0.293 0.000 1.197 98 G CA -0.248 44.971 45.100 0.198 0.000 0.870 98 G HN 0.931 nan 8.290 nan 0.000 0.548 99 G N -0.860 108.045 108.800 0.174 0.000 2.479 99 G HA2 0.410 4.372 3.960 0.002 0.000 0.220 99 G HA3 0.410 4.372 3.960 0.002 0.000 0.220 99 G C 1.042 176.021 174.900 0.132 0.000 1.115 99 G CA 1.071 46.266 45.100 0.158 0.000 0.757 99 G HN 2.048 nan 8.290 nan 0.000 0.560 100 G N -2.461 106.325 108.800 -0.023 0.000 2.650 100 G HA2 0.209 4.170 3.960 0.002 0.000 0.686 100 G HA3 0.209 4.170 3.960 0.002 0.000 0.686 100 G C -0.636 174.139 174.900 -0.208 0.000 1.205 100 G CA -0.353 44.440 45.100 -0.512 0.000 0.781 100 G HN 0.627 nan 8.290 nan 0.000 0.648 101 T N 1.722 116.169 114.554 -0.177 0.000 2.847 101 T HA 0.505 4.856 4.350 0.002 0.000 0.291 101 T C 0.155 174.831 174.700 -0.039 0.000 0.998 101 T CA -0.573 61.521 62.100 -0.010 0.000 0.967 101 T CB 1.541 70.490 68.868 0.137 0.000 0.954 101 T HN 0.646 nan 8.240 nan 0.000 0.441 102 K N 3.809 124.188 120.400 -0.035 0.000 2.263 102 K HA 0.408 4.729 4.320 0.002 0.000 0.282 102 K C -0.653 175.964 176.600 0.027 0.000 1.089 102 K CA -0.703 55.562 56.287 -0.036 0.000 0.907 102 K CB 0.347 32.828 32.500 -0.031 0.000 1.148 102 K HN 0.352 nan 8.250 nan 0.000 0.470 103 L N 3.867 125.120 121.223 0.050 0.000 2.305 103 L HA 0.291 4.633 4.340 0.002 0.000 0.281 103 L C -0.800 176.114 176.870 0.073 0.000 1.085 103 L CA 0.456 55.359 54.840 0.105 0.000 0.813 103 L CB 1.080 43.272 42.059 0.221 0.000 1.157 103 L HN 0.620 nan 8.230 nan 0.000 0.436 104 E N 3.946 124.199 120.200 0.089 0.000 2.293 104 E HA 0.360 4.711 4.350 0.002 0.000 0.270 104 E C -1.051 175.601 176.600 0.086 0.000 0.879 104 E CA -0.870 55.586 56.400 0.093 0.000 0.756 104 E CB 1.994 31.786 29.700 0.153 0.000 1.208 104 E HN 0.452 nan 8.360 nan 0.000 0.428 105 I N 3.206 123.799 120.570 0.039 0.000 2.576 105 I HA -0.016 4.156 4.170 0.002 0.000 0.288 105 I C 0.191 176.272 176.117 -0.060 0.000 1.126 105 I CA 0.396 61.687 61.300 -0.016 0.000 1.362 105 I CB -0.237 37.725 38.000 -0.064 0.000 1.419 105 I HN 0.337 nan 8.210 nan 0.000 0.533 106 L N 8.444 129.641 121.223 -0.044 0.000 2.439 106 L HA 0.434 4.775 4.340 0.002 0.000 0.269 106 L C 0.456 177.119 176.870 -0.344 0.000 1.179 106 L CA 0.075 54.836 54.840 -0.133 0.000 0.828 106 L CB 0.109 42.187 42.059 0.030 0.000 1.106 106 L HN 0.791 nan 8.230 nan 0.000 0.467 107 R N 3.521 123.620 120.500 -0.668 0.000 2.781 107 R HA 0.781 5.122 4.340 0.002 0.000 0.268 107 R C -1.321 174.801 176.300 -0.296 0.000 1.047 107 R CA -0.639 55.181 56.100 -0.466 0.000 0.925 107 R CB 0.786 30.797 30.300 -0.481 0.000 1.246 107 R HN 0.571 nan 8.270 nan 0.000 0.456 108 A N 1.239 123.981 122.820 -0.130 0.000 2.477 108 A HA 0.202 4.524 4.320 0.002 0.000 0.246 108 A C -0.636 177.002 177.584 0.090 0.000 1.078 108 A CA -0.084 51.951 52.037 -0.003 0.000 0.770 108 A CB -0.313 18.690 19.000 0.004 0.000 1.011 108 A HN 0.644 nan 8.150 nan 0.000 0.494 109 D N 0.570 121.077 120.400 0.179 0.000 2.515 109 D HA 0.358 4.999 4.640 0.002 0.000 0.232 109 D C 0.214 176.666 176.300 0.252 0.000 1.157 109 D CA 1.944 56.109 54.000 0.276 0.000 0.871 109 D CB 0.452 41.372 40.800 0.201 0.000 1.200 109 D HN 0.799 nan 8.370 nan 0.000 0.466 110 A N 1.044 124.076 122.820 0.353 0.000 2.402 110 A HA 0.678 4.999 4.320 0.002 0.000 0.291 110 A C -0.516 177.263 177.584 0.326 0.000 1.051 110 A CA -0.656 51.549 52.037 0.279 0.000 0.716 110 A CB 1.367 20.501 19.000 0.223 0.000 1.223 110 A HN 0.568 nan 8.150 nan 0.000 0.425 111 A N 4.143 127.110 122.820 0.245 0.000 2.401 111 A HA 0.699 5.021 4.320 0.002 0.000 0.259 111 A C -2.219 175.423 177.584 0.097 0.000 1.103 111 A CA -1.340 50.822 52.037 0.207 0.000 0.789 111 A CB -0.380 18.719 19.000 0.164 0.000 1.035 111 A HN 0.599 nan 8.150 nan 0.000 0.491 112 P HA 0.077 nan 4.420 nan 0.000 0.263 112 P C -0.369 176.931 177.300 -0.000 0.000 1.195 112 P CA 0.351 63.421 63.100 -0.050 0.000 0.762 112 P CB 0.237 31.743 31.700 -0.323 0.000 0.799 113 T N 3.393 117.977 114.554 0.051 0.000 2.782 113 T HA 0.216 4.568 4.350 0.002 0.000 0.298 113 T C 0.483 175.208 174.700 0.042 0.000 0.944 113 T CA -0.259 61.868 62.100 0.044 0.000 1.001 113 T CB -0.155 68.751 68.868 0.063 0.000 0.932 113 T HN 0.094 nan 8.240 nan 0.000 0.524 114 V N 3.771 123.685 119.914 0.000 0.000 2.546 114 V HA 0.437 4.558 4.120 0.002 0.000 0.284 114 V C 0.352 176.427 176.094 -0.032 0.000 1.050 114 V CA -0.449 61.838 62.300 -0.022 0.000 0.981 114 V CB 1.400 33.173 31.823 -0.082 0.000 0.990 114 V HN 0.857 nan 8.190 nan 0.000 0.474 115 S N 5.441 121.124 115.700 -0.029 0.000 2.614 115 S HA 0.573 5.044 4.470 0.002 0.000 0.288 115 S C -0.715 173.590 174.600 -0.492 0.000 1.137 115 S CA -0.404 57.662 58.200 -0.223 0.000 0.992 115 S CB 1.686 64.869 63.200 -0.029 0.000 1.026 115 S HN 0.589 nan 8.310 nan 0.000 0.486 116 I N 3.214 123.378 120.570 -0.678 0.000 2.525 116 I HA 0.638 4.810 4.170 0.002 0.000 0.301 116 I C -1.720 173.763 176.117 -1.056 0.000 0.992 116 I CA -1.057 59.885 61.300 -0.597 0.000 1.162 116 I CB 1.074 38.950 38.000 -0.206 0.000 1.332 116 I HN 0.604 nan 8.210 nan 0.000 0.458 117 F N 6.598 126.383 119.950 -0.276 0.000 2.556 117 F HA 0.504 5.033 4.527 0.002 0.000 0.314 117 F C -2.327 173.191 175.800 -0.471 0.000 1.106 117 F CA -1.996 55.775 58.000 -0.382 0.000 0.911 117 F CB 1.903 40.713 39.000 -0.315 0.000 1.190 117 F HN 0.272 nan 8.300 nan 0.000 0.448 118 P HA 0.264 nan 4.420 nan 0.000 0.292 118 P C -2.601 174.609 177.300 -0.149 0.000 1.287 118 P CA -1.719 61.184 63.100 -0.328 0.000 0.800 118 P CB 0.246 31.756 31.700 -0.317 0.000 0.945 119 P HA -0.090 nan 4.420 nan 0.000 0.259 119 P C 0.308 177.526 177.300 -0.137 0.000 1.155 119 P CA 0.617 63.572 63.100 -0.241 0.000 0.759 119 P CB -0.088 31.334 31.700 -0.464 0.000 0.753 120 S N 1.834 117.466 115.700 -0.112 0.000 2.569 120 S HA 0.004 4.475 4.470 0.002 0.000 0.274 120 S C 1.610 176.182 174.600 -0.046 0.000 1.353 120 S CA 0.148 58.306 58.200 -0.069 0.000 1.023 120 S CB 0.148 63.304 63.200 -0.073 0.000 0.876 120 S HN 0.539 nan 8.310 nan 0.000 0.540 121 S N 0.987 116.676 115.700 -0.018 0.000 2.402 121 S HA -0.149 4.323 4.470 0.002 0.000 0.229 121 S C 1.300 175.894 174.600 -0.010 0.000 1.021 121 S CA 1.042 59.242 58.200 0.000 0.000 0.974 121 S CB -0.769 62.439 63.200 0.014 0.000 0.800 121 S HN 0.817 nan 8.310 nan 0.000 0.484 122 E N 1.566 121.754 120.200 -0.021 0.000 2.150 122 E HA -0.080 4.272 4.350 0.002 0.000 0.193 122 E C 2.166 178.748 176.600 -0.030 0.000 0.985 122 E CA 1.036 57.423 56.400 -0.022 0.000 0.814 122 E CB -0.356 29.329 29.700 -0.025 0.000 0.752 122 E HN 0.742 nan 8.360 nan 0.000 0.466 123 Q N 0.453 120.225 119.800 -0.046 0.000 2.079 123 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 123 Q C 2.067 178.036 176.000 -0.052 0.000 0.974 123 Q CA 0.917 56.684 55.803 -0.059 0.000 0.840 123 Q CB -0.016 28.668 28.738 -0.089 0.000 0.898 123 Q HN 0.328 nan 8.270 nan 0.000 0.430 124 L N 0.217 121.413 121.223 -0.044 0.000 2.083 124 L HA -0.134 4.208 4.340 0.002 0.000 0.209 124 L C 1.710 178.581 176.870 0.001 0.000 1.083 124 L CA 1.243 56.073 54.840 -0.016 0.000 0.752 124 L CB -0.305 41.764 42.059 0.017 0.000 0.899 124 L HN 0.194 nan 8.230 nan 0.000 0.433 125 T N -1.122 113.431 114.554 -0.001 0.000 3.699 125 T HA -0.049 4.303 4.350 0.002 0.000 0.257 125 T C 1.248 175.945 174.700 -0.005 0.000 1.155 125 T CA 0.628 62.728 62.100 0.001 0.000 0.987 125 T CB -0.170 68.698 68.868 -0.001 0.000 1.028 125 T HN 0.247 nan 8.240 nan 0.000 0.583 126 S N -0.773 114.921 115.700 -0.009 0.000 2.617 126 S HA 0.430 4.902 4.470 0.002 0.000 0.278 126 S C 1.577 176.171 174.600 -0.009 0.000 1.082 126 S CA 0.019 58.212 58.200 -0.012 0.000 1.228 126 S CB 0.972 64.159 63.200 -0.021 0.000 1.130 126 S HN 0.607 nan 8.310 nan 0.000 0.621 127 G N 1.313 110.110 108.800 -0.005 0.000 2.159 127 G HA2 -0.077 3.885 3.960 0.002 0.000 0.227 127 G HA3 -0.077 3.885 3.960 0.002 0.000 0.227 127 G C 0.165 175.058 174.900 -0.012 0.000 0.986 127 G CA -0.246 44.855 45.100 0.002 0.000 0.651 127 G HN 0.851 nan 8.290 nan 0.000 0.523 128 G N -0.554 108.225 108.800 -0.036 0.000 2.416 128 G HA2 0.846 4.808 3.960 0.002 0.000 0.329 128 G HA3 0.846 4.808 3.960 0.002 0.000 0.329 128 G C -0.326 174.501 174.900 -0.121 0.000 1.173 128 G CA 0.169 45.228 45.100 -0.068 0.000 0.929 128 G HN 1.588 nan 8.290 nan 0.000 0.475 129 A N 1.347 124.058 122.820 -0.181 0.000 2.375 129 A HA 0.722 5.043 4.320 0.002 0.000 0.291 129 A C -0.195 177.177 177.584 -0.353 0.000 1.160 129 A CA -0.521 51.300 52.037 -0.359 0.000 0.747 129 A CB 1.325 19.969 19.000 -0.594 0.000 1.170 129 A HN 0.657 nan 8.150 nan 0.000 0.458 130 S N 1.294 116.802 115.700 -0.320 0.000 2.433 130 S HA 0.453 4.925 4.470 0.002 0.000 0.310 130 S C -0.152 174.270 174.600 -0.297 0.000 1.097 130 S CA -0.466 57.569 58.200 -0.275 0.000 1.103 130 S CB 1.314 64.401 63.200 -0.188 0.000 0.992 130 S HN 0.614 nan 8.310 nan 0.000 0.469 131 V N 4.338 124.048 119.914 -0.341 0.000 2.284 131 V HA 0.216 4.337 4.120 0.002 0.000 0.260 131 V C 0.207 176.261 176.094 -0.068 0.000 1.084 131 V CA -0.653 61.494 62.300 -0.254 0.000 0.894 131 V CB 0.443 32.026 31.823 -0.400 0.000 1.119 131 V HN 0.648 nan 8.190 nan 0.000 0.484 132 V N 3.976 123.874 119.914 -0.026 0.000 2.572 132 V HA 0.156 4.277 4.120 0.002 0.000 0.291 132 V C 0.299 176.434 176.094 0.069 0.000 1.039 132 V CA 0.096 62.381 62.300 -0.025 0.000 1.055 132 V CB 1.244 32.936 31.823 -0.219 0.000 0.969 132 V HN 0.968 nan 8.190 nan 0.000 0.482 133 c N 7.385 126.028 118.600 0.072 0.000 2.381 133 c HA 0.611 5.182 4.570 0.002 0.000 0.328 133 c C -0.582 173.506 174.090 -0.004 0.000 1.190 133 c CA -0.937 55.375 56.329 -0.027 0.000 1.369 133 c CB 0.020 42.464 42.510 -0.110 0.000 2.029 133 c HN 0.665 nan 8.230 nan 0.000 0.448 134 F N 5.601 125.612 119.950 0.101 0.000 2.394 134 F HA 0.592 5.120 4.527 0.002 0.000 0.340 134 F C 0.343 176.138 175.800 -0.009 0.000 1.105 134 F CA -0.910 57.135 58.000 0.075 0.000 1.124 134 F CB 0.985 40.081 39.000 0.160 0.000 1.145 134 F HN 0.335 nan 8.300 nan 0.000 0.505 135 L N 4.166 125.506 121.223 0.195 0.000 2.366 135 L HA 0.426 4.768 4.340 0.002 0.000 0.266 135 L C -0.695 176.298 176.870 0.204 0.000 1.010 135 L CA -0.323 54.550 54.840 0.055 0.000 0.879 135 L CB 0.675 42.628 42.059 -0.177 0.000 1.228 135 L HN 0.569 nan 8.230 nan 0.000 0.439 136 N N 4.122 122.935 118.700 0.188 0.000 2.400 136 N HA 0.362 5.104 4.740 0.002 0.000 0.288 136 N C -0.841 174.808 175.510 0.231 0.000 1.024 136 N CA -0.807 52.355 53.050 0.186 0.000 0.894 136 N CB 0.966 39.496 38.487 0.072 0.000 1.173 136 N HN 0.521 nan 8.380 nan 0.000 0.487 137 N N 1.981 120.812 118.700 0.219 0.000 2.590 137 N HA -0.173 4.568 4.740 0.002 0.000 0.273 137 N C -1.647 174.009 175.510 0.243 0.000 1.210 137 N CA 0.760 53.892 53.050 0.138 0.000 0.676 137 N CB -1.148 37.388 38.487 0.081 0.000 0.881 137 N HN 0.506 nan 8.380 nan 0.000 0.550 138 F N -0.689 119.315 119.950 0.090 0.000 2.581 138 F HA 0.704 5.233 4.527 0.002 0.000 0.311 138 F C -1.285 174.678 175.800 0.271 0.000 1.113 138 F CA -1.200 56.839 58.000 0.064 0.000 0.935 138 F CB 1.233 40.104 39.000 -0.215 0.000 1.232 138 F HN 0.079 nan 8.300 nan 0.000 0.445 139 Y N 4.898 125.363 120.300 0.275 0.000 2.425 139 Y HA 0.689 5.240 4.550 0.002 0.000 0.344 139 Y C -2.661 173.520 175.900 0.469 0.000 0.969 139 Y CA -2.323 55.969 58.100 0.320 0.000 1.052 139 Y CB 2.739 41.319 38.460 0.199 0.000 1.215 139 Y HN 0.504 nan 8.280 nan 0.000 0.451 140 P HA 0.144 nan 4.420 nan 0.000 0.282 140 P C -0.462 176.701 177.300 -0.227 0.000 1.287 140 P CA -0.275 62.449 63.100 -0.628 0.000 0.792 140 P CB 1.067 32.482 31.700 -0.475 0.000 1.163 141 K N -0.835 119.158 120.400 -0.678 0.000 2.209 141 K HA -0.090 4.232 4.320 0.002 0.000 0.204 141 K C -0.053 176.486 176.600 -0.103 0.000 1.048 141 K CA 1.065 56.859 56.287 -0.821 0.000 0.940 141 K CB -0.885 30.736 32.500 -1.465 0.000 0.729 141 K HN 0.267 nan 8.250 nan 0.000 0.451 142 D N 1.127 121.491 120.400 -0.060 0.000 2.434 142 D HA 0.243 4.884 4.640 0.002 0.000 0.252 142 D C -0.891 175.575 176.300 0.277 0.000 1.185 142 D CA 0.567 54.608 54.000 0.068 0.000 0.886 142 D CB 0.457 41.253 40.800 -0.007 0.000 1.148 142 D HN 0.200 nan 8.370 nan 0.000 0.483 143 I N 2.625 123.359 120.570 0.274 0.000 2.918 143 I HA 0.329 4.501 4.170 0.002 0.000 0.301 143 I C -1.509 174.695 176.117 0.145 0.000 1.312 143 I CA -0.834 60.572 61.300 0.176 0.000 1.007 143 I CB 1.819 39.761 38.000 -0.097 0.000 1.281 143 I HN 0.213 nan 8.210 nan 0.000 0.440 144 N N 3.863 122.594 118.700 0.051 0.000 2.314 144 N HA 0.666 5.407 4.740 0.002 0.000 0.304 144 N C -1.537 173.947 175.510 -0.042 0.000 1.073 144 N CA -0.329 52.742 53.050 0.034 0.000 0.822 144 N CB 2.735 41.238 38.487 0.027 0.000 1.280 144 N HN 0.302 nan 8.380 nan 0.000 0.489 145 V N 0.939 120.825 119.914 -0.046 0.000 2.962 145 V HA 0.631 4.752 4.120 0.002 0.000 0.313 145 V C -1.124 174.914 176.094 -0.094 0.000 1.099 145 V CA -0.608 61.615 62.300 -0.129 0.000 0.971 145 V CB 2.315 34.025 31.823 -0.189 0.000 1.028 145 V HN 0.624 nan 8.190 nan 0.000 0.430 146 K N 3.874 124.166 120.400 -0.179 0.000 2.570 146 K HA 0.305 4.626 4.320 0.002 0.000 0.256 146 K C -2.249 174.252 176.600 -0.165 0.000 0.939 146 K CA -0.514 55.726 56.287 -0.079 0.000 0.833 146 K CB 1.469 33.945 32.500 -0.039 0.000 1.318 146 K HN 0.657 nan 8.250 nan 0.000 0.433 147 W N 2.887 124.191 121.300 0.007 0.000 2.449 147 W HA 0.441 5.102 4.660 0.002 0.000 0.331 147 W C -0.074 176.455 176.519 0.017 0.000 1.119 147 W CA -0.497 56.862 57.345 0.023 0.000 1.240 147 W CB 1.444 30.926 29.460 0.036 0.000 1.251 147 W HN 0.270 nan 8.180 nan 0.000 0.576 148 K N 3.711 124.294 120.400 0.306 0.000 2.621 148 K HA 0.374 4.695 4.320 0.002 0.000 0.233 148 K C -0.940 175.722 176.600 0.103 0.000 0.972 148 K CA -0.450 55.930 56.287 0.154 0.000 0.988 148 K CB 0.825 33.361 32.500 0.061 0.000 1.187 148 K HN 0.333 nan 8.250 nan 0.000 0.471 149 I N 3.354 123.933 120.570 0.015 0.000 2.379 149 I HA 0.021 4.193 4.170 0.002 0.000 0.290 149 I C -0.142 175.827 176.117 -0.247 0.000 1.063 149 I CA -0.040 61.101 61.300 -0.266 0.000 1.351 149 I CB 0.557 38.366 38.000 -0.318 0.000 1.410 149 I HN 0.631 nan 8.210 nan 0.000 0.505 150 D N 5.850 126.073 120.400 -0.295 0.000 2.705 150 D HA -0.180 4.461 4.640 0.002 0.000 0.240 150 D C 1.248 177.498 176.300 -0.083 0.000 1.137 150 D CA 1.329 55.239 54.000 -0.149 0.000 0.677 150 D CB -0.873 39.906 40.800 -0.034 0.000 1.049 150 D HN 1.108 nan 8.370 nan 0.000 0.427 151 G N -0.552 108.202 108.800 -0.076 0.000 2.216 151 G HA2 -0.369 3.592 3.960 0.002 0.000 0.269 151 G HA3 -0.369 3.592 3.960 0.002 0.000 0.269 151 G C 0.417 175.305 174.900 -0.020 0.000 0.981 151 G CA 1.089 46.167 45.100 -0.038 0.000 0.658 151 G HN 0.860 nan 8.290 nan 0.000 0.539 152 S N -0.204 115.482 115.700 -0.024 0.000 2.489 152 S HA 0.509 4.980 4.470 0.002 0.000 0.291 152 S C 0.263 174.870 174.600 0.011 0.000 1.151 152 S CA -0.141 58.055 58.200 -0.007 0.000 1.082 152 S CB 1.285 64.480 63.200 -0.007 0.000 1.019 152 S HN 0.470 nan 8.310 nan 0.000 0.492 153 E N 2.086 122.302 120.200 0.026 0.000 2.413 153 E HA 0.132 4.483 4.350 0.002 0.000 0.263 153 E C -0.292 176.343 176.600 0.057 0.000 1.015 153 E CA -0.019 56.414 56.400 0.054 0.000 0.916 153 E CB 0.487 30.213 29.700 0.044 0.000 0.947 153 E HN 0.449 nan 8.360 nan 0.000 0.440 154 R N 2.252 122.813 120.500 0.103 0.000 2.686 154 R HA 0.185 4.526 4.340 0.002 0.000 0.283 154 R C -0.504 175.858 176.300 0.104 0.000 0.978 154 R CA -0.165 55.982 56.100 0.078 0.000 0.897 154 R CB 1.331 31.666 30.300 0.058 0.000 1.192 154 R HN 0.640 nan 8.270 nan 0.000 0.457 155 Q N 1.106 120.940 119.800 0.055 0.000 2.126 155 Q HA 0.329 4.671 4.340 0.002 0.000 0.233 155 Q C -0.664 175.351 176.000 0.026 0.000 0.788 155 Q CA -0.210 55.630 55.803 0.062 0.000 0.968 155 Q CB 0.891 29.663 28.738 0.057 0.000 1.163 155 Q HN 0.478 nan 8.270 nan 0.000 0.471 156 N N -0.010 118.687 118.700 -0.006 0.000 2.456 156 N HA 0.373 5.115 4.740 0.002 0.000 0.288 156 N C 0.278 175.751 175.510 -0.061 0.000 1.059 156 N CA 0.810 53.846 53.050 -0.023 0.000 0.946 156 N CB 1.500 39.975 38.487 -0.019 0.000 1.150 156 N HN 0.239 nan 8.380 nan 0.000 0.479 157 G N -0.002 108.767 108.800 -0.052 0.000 2.160 157 G HA2 -0.228 3.734 3.960 0.002 0.000 0.251 157 G HA3 -0.228 3.734 3.960 0.002 0.000 0.251 157 G C -0.425 174.408 174.900 -0.113 0.000 1.008 157 G CA 0.157 45.209 45.100 -0.079 0.000 0.724 157 G HN 0.438 nan 8.290 nan 0.000 0.514 158 V N 1.106 120.976 119.914 -0.072 0.000 2.407 158 V HA 0.708 4.829 4.120 0.002 0.000 0.278 158 V C 0.589 176.694 176.094 0.019 0.000 1.037 158 V CA -0.495 61.782 62.300 -0.038 0.000 0.900 158 V CB 1.691 33.554 31.823 0.066 0.000 0.983 158 V HN 0.308 nan 8.190 nan 0.000 0.459 159 L N 5.157 126.394 121.223 0.025 0.000 2.409 159 L HA 0.624 4.965 4.340 0.002 0.000 0.272 159 L C -0.830 176.046 176.870 0.011 0.000 0.980 159 L CA -0.601 54.254 54.840 0.025 0.000 0.826 159 L CB 2.294 44.360 42.059 0.013 0.000 1.268 159 L HN 0.582 nan 8.230 nan 0.000 0.407 160 N N 1.504 120.177 118.700 -0.045 0.000 2.314 160 N HA 0.490 5.231 4.740 0.002 0.000 0.304 160 N C -0.966 174.375 175.510 -0.282 0.000 1.073 160 N CA -0.483 52.434 53.050 -0.222 0.000 0.822 160 N CB 2.380 40.638 38.487 -0.381 0.000 1.280 160 N HN 0.443 nan 8.380 nan 0.000 0.489 161 S N 1.782 117.282 115.700 -0.334 0.000 2.673 161 S HA 0.322 4.793 4.470 0.002 0.000 0.256 161 S C -1.338 173.241 174.600 -0.035 0.000 1.141 161 S CA -0.808 57.351 58.200 -0.069 0.000 1.109 161 S CB 0.192 63.412 63.200 0.034 0.000 1.101 161 S HN 0.414 nan 8.310 nan 0.000 0.471 162 W N 3.934 125.299 121.300 0.108 0.000 2.261 162 W HA 0.257 4.918 4.660 0.002 0.000 0.323 162 W C 1.022 177.598 176.519 0.096 0.000 1.243 162 W CA -0.646 56.773 57.345 0.123 0.000 1.210 162 W CB 0.962 30.483 29.460 0.102 0.000 1.149 162 W HN 0.673 nan 8.180 nan 0.000 0.562 163 T N -0.725 114.010 114.554 0.302 0.000 2.813 163 T HA 0.053 4.404 4.350 0.002 0.000 0.297 163 T C 0.183 175.024 174.700 0.235 0.000 1.036 163 T CA -0.753 61.463 62.100 0.193 0.000 1.044 163 T CB 1.316 70.241 68.868 0.095 0.000 0.993 163 T HN 0.203 nan 8.240 nan 0.000 0.535 164 D N 0.396 120.883 120.400 0.145 0.000 2.371 164 D HA 0.060 4.702 4.640 0.002 0.000 0.242 164 D C 0.484 176.808 176.300 0.040 0.000 1.218 164 D CA -0.122 53.956 54.000 0.130 0.000 0.945 164 D CB 0.567 41.404 40.800 0.062 0.000 1.137 164 D HN 0.623 nan 8.370 nan 0.000 0.464 165 Q N 0.845 120.617 119.800 -0.047 0.000 2.304 165 Q HA -0.077 4.264 4.340 0.002 0.000 0.301 165 Q C -0.392 175.459 176.000 -0.249 0.000 1.063 165 Q CA 0.188 55.744 55.803 -0.412 0.000 0.947 165 Q CB 0.589 29.125 28.738 -0.338 0.000 1.201 165 Q HN 0.290 nan 8.270 nan 0.000 0.389 166 D N 0.455 120.680 120.400 -0.292 0.000 2.344 166 D HA 0.052 4.693 4.640 0.002 0.000 0.244 166 D C -0.090 176.127 176.300 -0.138 0.000 1.134 166 D CA 0.047 53.945 54.000 -0.170 0.000 0.930 166 D CB 1.008 41.714 40.800 -0.157 0.000 1.175 166 D HN 0.504 nan 8.370 nan 0.000 0.437 167 S N 1.284 116.929 115.700 -0.092 0.000 2.651 167 S HA 0.231 4.703 4.470 0.002 0.000 0.246 167 S C 0.455 175.021 174.600 -0.056 0.000 1.039 167 S CA -0.528 57.630 58.200 -0.070 0.000 1.013 167 S CB 0.188 63.357 63.200 -0.050 0.000 0.861 167 S HN 0.308 nan 8.310 nan 0.000 0.485 168 K N 1.588 121.951 120.400 -0.062 0.000 2.447 168 K HA 0.205 4.527 4.320 0.002 0.000 0.205 168 K C -0.207 176.361 176.600 -0.053 0.000 1.059 168 K CA 0.627 56.885 56.287 -0.048 0.000 1.065 168 K CB 0.884 33.359 32.500 -0.040 0.000 0.885 168 K HN 0.667 nan 8.250 nan 0.000 0.545 169 D N -3.040 117.316 120.400 -0.074 0.000 3.042 169 D HA -0.062 4.579 4.640 0.002 0.000 0.512 169 D C -0.279 175.951 176.300 -0.117 0.000 0.886 169 D CA 0.144 54.097 54.000 -0.078 0.000 1.043 169 D CB -0.504 40.263 40.800 -0.056 0.000 1.677 169 D HN -0.153 nan 8.370 nan 0.000 0.301 170 S N -0.129 115.482 115.700 -0.147 0.000 3.533 170 S HA -0.179 4.292 4.470 0.002 0.000 0.347 170 S C 0.703 175.144 174.600 -0.264 0.000 1.101 170 S CA 1.324 59.398 58.200 -0.209 0.000 1.009 170 S CB -2.447 60.641 63.200 -0.186 0.000 0.916 170 S HN 0.995 nan 8.310 nan 0.000 0.496 171 T N -1.699 112.707 114.554 -0.247 0.000 2.880 171 T HA 0.745 5.096 4.350 0.002 0.000 0.279 171 T C -0.150 174.214 174.700 -0.560 0.000 0.990 171 T CA -0.610 61.348 62.100 -0.236 0.000 0.938 171 T CB 0.786 69.608 68.868 -0.076 0.000 1.206 171 T HN 0.189 nan 8.240 nan 0.000 0.573 172 Y N -1.055 119.027 120.300 -0.363 0.000 2.598 172 Y HA 0.648 5.200 4.550 0.002 0.000 0.340 172 Y C 0.119 175.734 175.900 -0.475 0.000 1.038 172 Y CA -0.996 56.816 58.100 -0.479 0.000 1.100 172 Y CB 2.565 40.596 38.460 -0.716 0.000 1.281 172 Y HN 0.730 nan 8.280 nan 0.000 0.488 173 S N 2.634 118.352 115.700 0.030 0.000 2.575 173 S HA 0.563 5.034 4.470 0.002 0.000 0.278 173 S C -1.281 173.494 174.600 0.292 0.000 1.139 173 S CA -0.807 57.526 58.200 0.221 0.000 0.954 173 S CB 1.504 64.748 63.200 0.072 0.000 1.054 173 S HN 0.613 nan 8.310 nan 0.000 0.483 174 M N 3.332 123.147 119.600 0.358 0.000 2.395 174 M HA 0.534 5.015 4.480 0.002 0.000 0.307 174 M C -1.173 175.133 176.300 0.009 0.000 1.091 174 M CA -0.492 54.821 55.300 0.021 0.000 0.919 174 M CB 1.922 34.322 32.600 -0.333 0.000 1.662 174 M HN 0.743 nan 8.290 nan 0.000 0.440 175 S N 2.440 118.135 115.700 -0.009 0.000 2.478 175 S HA 0.535 5.007 4.470 0.002 0.000 0.312 175 S C -0.677 173.935 174.600 0.021 0.000 1.094 175 S CA -0.668 57.621 58.200 0.149 0.000 1.081 175 S CB 1.708 65.135 63.200 0.379 0.000 1.007 175 S HN 0.649 nan 8.310 nan 0.000 0.475 176 S N 2.302 118.037 115.700 0.058 0.000 2.442 176 S HA 0.635 5.106 4.470 0.002 0.000 0.297 176 S C -0.687 174.091 174.600 0.296 0.000 1.131 176 S CA -0.386 57.901 58.200 0.144 0.000 1.092 176 S CB 0.435 63.716 63.200 0.135 0.000 0.998 176 S HN 0.801 nan 8.310 nan 0.000 0.478 177 T N 5.617 120.289 114.554 0.196 0.000 2.864 177 T HA 0.379 4.730 4.350 0.002 0.000 0.299 177 T C -0.779 173.859 174.700 -0.104 0.000 1.011 177 T CA -0.426 61.713 62.100 0.065 0.000 0.975 177 T CB 0.880 69.747 68.868 -0.002 0.000 0.962 177 T HN 0.569 nan 8.240 nan 0.000 0.448 178 L N 4.028 125.006 121.223 -0.408 0.000 2.275 178 L HA 0.673 5.014 4.340 0.002 0.000 0.288 178 L C -0.340 176.270 176.870 -0.434 0.000 1.046 178 L CA 0.224 54.679 54.840 -0.640 0.000 0.805 178 L CB 1.018 42.230 42.059 -1.410 0.000 1.193 178 L HN 0.546 nan 8.230 nan 0.000 0.426 179 T N 6.295 120.676 114.554 -0.289 0.000 2.797 179 T HA 0.697 5.048 4.350 0.002 0.000 0.279 179 T C -0.352 174.246 174.700 -0.170 0.000 0.991 179 T CA -0.444 61.528 62.100 -0.214 0.000 0.979 179 T CB 1.151 69.933 68.868 -0.144 0.000 0.943 179 T HN 0.499 nan 8.240 nan 0.000 0.444 180 L N 1.634 122.766 121.223 -0.150 0.000 2.341 180 L HA 0.645 4.986 4.340 0.002 0.000 0.254 180 L C 0.647 177.494 176.870 -0.038 0.000 1.040 180 L CA -1.394 53.405 54.840 -0.068 0.000 0.837 180 L CB 2.286 44.341 42.059 -0.007 0.000 1.425 180 L HN 0.710 nan 8.230 nan 0.000 0.414 181 T N -3.010 111.552 114.554 0.013 0.000 2.899 181 T HA 0.125 4.476 4.350 0.002 0.000 0.295 181 T C 0.874 175.620 174.700 0.077 0.000 1.033 181 T CA -0.479 61.637 62.100 0.027 0.000 1.084 181 T CB 1.451 70.338 68.868 0.032 0.000 0.979 181 T HN 0.756 nan 8.240 nan 0.000 0.532 182 K N 1.317 121.756 120.400 0.065 0.000 2.059 182 K HA -0.239 4.082 4.320 0.002 0.000 0.212 182 K C 1.350 178.047 176.600 0.162 0.000 1.050 182 K CA 2.272 58.631 56.287 0.120 0.000 0.927 182 K CB -0.333 32.213 32.500 0.078 0.000 0.714 182 K HN 0.725 nan 8.250 nan 0.000 0.447 183 D N 0.479 120.941 120.400 0.103 0.000 2.077 183 D HA -0.201 4.440 4.640 0.002 0.000 0.193 183 D C 1.885 178.254 176.300 0.116 0.000 0.989 183 D CA 1.374 55.425 54.000 0.085 0.000 0.831 183 D CB -0.519 40.312 40.800 0.052 0.000 0.979 183 D HN 0.325 nan 8.370 nan 0.000 0.449 184 E N 0.631 120.906 120.200 0.125 0.000 2.113 184 E HA -0.285 4.066 4.350 0.002 0.000 0.210 184 E C 2.141 178.911 176.600 0.285 0.000 1.040 184 E CA 1.443 57.943 56.400 0.168 0.000 0.847 184 E CB -0.812 28.959 29.700 0.118 0.000 0.755 184 E HN 0.476 nan 8.360 nan 0.000 0.459 185 Y N 0.823 121.205 120.300 0.137 0.000 2.242 185 Y HA -0.034 4.517 4.550 0.002 0.000 0.291 185 Y C 1.911 177.957 175.900 0.243 0.000 1.137 185 Y CA 2.084 60.303 58.100 0.198 0.000 1.181 185 Y CB -0.169 38.331 38.460 0.066 0.000 0.989 185 Y HN 0.142 nan 8.280 nan 0.000 0.527 186 E N 0.271 120.490 120.200 0.031 0.000 2.274 186 E HA -0.137 4.215 4.350 0.002 0.000 0.194 186 E C 1.480 178.010 176.600 -0.117 0.000 0.996 186 E CA 0.708 57.036 56.400 -0.119 0.000 0.840 186 E CB -0.066 29.632 29.700 -0.003 0.000 0.772 186 E HN 0.605 nan 8.360 nan 0.000 0.491 187 R N 0.402 120.853 120.500 -0.080 0.000 2.423 187 R HA 0.118 4.459 4.340 0.002 0.000 0.248 187 R C 0.027 176.019 176.300 -0.513 0.000 1.019 187 R CA 0.236 56.194 56.100 -0.236 0.000 1.119 187 R CB -0.038 30.125 30.300 -0.228 0.000 1.176 187 R HN 0.079 nan 8.270 nan 0.000 0.526 188 H N -0.613 118.355 119.070 -0.169 0.000 2.980 188 H HA 0.223 4.780 4.556 0.002 0.000 0.367 188 H C -0.506 174.623 175.328 -0.333 0.000 1.206 188 H CA -0.865 55.030 56.048 -0.256 0.000 1.126 188 H CB 2.175 31.755 29.762 -0.304 0.000 1.838 188 H HN 0.040 nan 8.280 nan 0.000 0.552 189 N N 0.144 118.687 118.700 -0.262 0.000 2.782 189 N HA -0.075 4.666 4.740 0.002 0.000 0.244 189 N C 0.086 175.377 175.510 -0.366 0.000 1.029 189 N CA 0.206 53.099 53.050 -0.262 0.000 0.999 189 N CB 0.797 39.180 38.487 -0.174 0.000 1.634 189 N HN 0.345 nan 8.380 nan 0.000 0.478 190 S N 0.342 115.817 115.700 -0.375 0.000 2.448 190 S HA 0.228 4.699 4.470 0.002 0.000 0.279 190 S C -1.347 172.985 174.600 -0.446 0.000 1.195 190 S CA -0.390 57.618 58.200 -0.320 0.000 1.051 190 S CB -0.305 62.785 63.200 -0.184 0.000 0.948 190 S HN 0.253 nan 8.310 nan 0.000 0.493 191 Y N 3.547 123.718 120.300 -0.216 0.000 2.447 191 Y HA 0.314 4.865 4.550 0.002 0.000 0.325 191 Y C 0.835 176.805 175.900 0.118 0.000 0.976 191 Y CA -0.715 57.356 58.100 -0.049 0.000 1.280 191 Y CB 1.596 39.979 38.460 -0.128 0.000 1.104 191 Y HN 0.750 nan 8.280 nan 0.000 0.486 192 T N 0.086 114.800 114.554 0.267 0.000 2.895 192 T HA 0.466 4.817 4.350 0.002 0.000 0.283 192 T C -0.742 173.989 174.700 0.051 0.000 1.014 192 T CA -0.657 61.529 62.100 0.144 0.000 1.037 192 T CB 1.408 70.303 68.868 0.045 0.000 1.006 192 T HN 0.644 nan 8.240 nan 0.000 0.468 193 c N 3.956 122.461 118.600 -0.157 0.000 2.322 193 c HA 0.554 5.125 4.570 0.002 0.000 0.324 193 c C -0.260 173.625 174.090 -0.343 0.000 1.249 193 c CA -0.453 55.569 56.329 -0.511 0.000 1.453 193 c CB -0.501 41.671 42.510 -0.563 0.000 2.145 193 c HN 1.002 nan 8.230 nan 0.000 0.466 194 E N 3.687 123.676 120.200 -0.350 0.000 2.133 194 E HA 0.551 4.903 4.350 0.002 0.000 0.274 194 E C -0.576 175.896 176.600 -0.214 0.000 0.930 194 E CA -0.178 56.094 56.400 -0.213 0.000 0.770 194 E CB 1.802 31.420 29.700 -0.137 0.000 1.104 194 E HN 0.788 nan 8.360 nan 0.000 0.403 195 A N 3.072 125.789 122.820 -0.171 0.000 2.277 195 A HA 0.349 4.670 4.320 0.002 0.000 0.318 195 A C -0.242 177.283 177.584 -0.099 0.000 1.339 195 A CA -0.626 51.311 52.037 -0.166 0.000 0.875 195 A CB 0.616 19.498 19.000 -0.196 0.000 1.158 195 A HN 0.437 nan 8.150 nan 0.000 0.514 196 T N 3.511 118.022 114.554 -0.070 0.000 2.811 196 T HA 0.282 4.633 4.350 0.002 0.000 0.309 196 T C -0.072 174.652 174.700 0.039 0.000 1.005 196 T CA 0.125 62.215 62.100 -0.017 0.000 0.955 196 T CB -0.364 68.495 68.868 -0.015 0.000 0.970 196 T HN 0.736 nan 8.240 nan 0.000 0.496 197 H N 1.839 120.865 119.070 -0.073 0.000 2.615 197 H HA 0.363 4.921 4.556 0.002 0.000 0.346 197 H C 1.109 176.432 175.328 -0.009 0.000 1.200 197 H CA -0.888 55.130 56.048 -0.051 0.000 1.264 197 H CB 1.404 31.129 29.762 -0.062 0.000 1.699 197 H HN 0.428 nan 8.280 nan 0.000 0.567 198 K N 0.105 120.136 120.400 -0.615 0.000 2.283 198 K HA -0.078 4.243 4.320 0.002 0.000 0.202 198 K C 1.456 177.858 176.600 -0.331 0.000 1.048 198 K CA 1.482 57.509 56.287 -0.434 0.000 0.948 198 K CB 0.043 32.293 32.500 -0.417 0.000 0.742 198 K HN 0.649 nan 8.250 nan 0.000 0.458 199 T N -2.128 112.199 114.554 -0.379 0.000 3.113 199 T HA 0.017 4.369 4.350 0.002 0.000 0.263 199 T C 0.783 175.483 174.700 0.001 0.000 1.143 199 T CA 0.103 62.169 62.100 -0.057 0.000 1.090 199 T CB 0.192 69.162 68.868 0.170 0.000 0.922 199 T HN 0.011 nan 8.240 nan 0.000 0.521 200 S N -0.366 115.325 115.700 -0.015 0.000 2.656 200 S HA 0.516 4.987 4.470 0.002 0.000 0.273 200 S C 0.657 175.250 174.600 -0.013 0.000 1.168 200 S CA -0.083 58.117 58.200 -0.000 0.000 0.817 200 S CB 1.439 64.650 63.200 0.019 0.000 1.146 200 S HN 0.301 nan 8.310 nan 0.000 0.475 201 T N -0.338 114.212 114.554 -0.008 0.000 2.990 201 T HA 0.265 4.617 4.350 0.002 0.000 0.249 201 T C 0.531 175.227 174.700 -0.008 0.000 1.039 201 T CA 0.415 62.509 62.100 -0.010 0.000 1.036 201 T CB -0.279 68.584 68.868 -0.009 0.000 0.994 201 T HN 0.743 nan 8.240 nan 0.000 0.489 202 S N 3.033 118.730 115.700 -0.005 0.000 2.433 202 S HA 0.605 5.076 4.470 0.002 0.000 0.310 202 S C -2.868 171.726 174.600 -0.009 0.000 1.097 202 S CA -1.534 56.661 58.200 -0.007 0.000 1.103 202 S CB 1.016 64.212 63.200 -0.006 0.000 0.992 202 S HN 0.123 nan 8.310 nan 0.000 0.469 203 P HA 0.194 nan 4.420 nan 0.000 0.267 203 P C -0.728 176.552 177.300 -0.034 0.000 1.200 203 P CA -0.423 62.661 63.100 -0.028 0.000 0.772 203 P CB 0.240 31.915 31.700 -0.041 0.000 0.855 204 I N 3.058 123.602 120.570 -0.043 0.000 2.311 204 I HA -0.013 4.159 4.170 0.002 0.000 0.297 204 I C 0.724 176.798 176.117 -0.071 0.000 1.131 204 I CA -0.216 61.056 61.300 -0.047 0.000 1.289 204 I CB -0.360 37.612 38.000 -0.047 0.000 1.446 204 I HN 0.109 nan 8.210 nan 0.000 0.524 205 V N 3.871 123.750 119.914 -0.058 0.000 2.583 205 V HA 0.555 4.676 4.120 0.002 0.000 0.287 205 V C 0.186 176.244 176.094 -0.059 0.000 1.051 205 V CA -0.475 61.785 62.300 -0.065 0.000 1.010 205 V CB 1.044 32.840 31.823 -0.044 0.000 0.988 205 V HN 0.513 nan 8.190 nan 0.000 0.478 206 K N 3.034 123.390 120.400 -0.073 0.000 2.565 206 K HA 0.608 4.929 4.320 0.002 0.000 0.249 206 K C -0.703 175.894 176.600 -0.006 0.000 0.958 206 K CA -0.020 56.236 56.287 -0.052 0.000 0.806 206 K CB 2.321 34.766 32.500 -0.091 0.000 1.194 206 K HN 1.183 nan 8.250 nan 0.000 0.434 207 S N 1.915 117.656 115.700 0.068 0.000 2.794 207 S HA 0.881 5.352 4.470 0.002 0.000 0.299 207 S C -0.804 173.984 174.600 0.314 0.000 1.179 207 S CA -0.831 57.485 58.200 0.192 0.000 0.838 207 S CB 1.746 65.013 63.200 0.112 0.000 1.206 207 S HN 0.498 nan 8.310 nan 0.000 0.523 208 F N -1.098 118.905 119.950 0.089 0.000 2.719 208 F HA 0.689 5.217 4.527 0.002 0.000 0.309 208 F C -1.861 174.019 175.800 0.133 0.000 1.138 208 F CA -1.086 56.966 58.000 0.087 0.000 0.943 208 F CB 0.986 40.031 39.000 0.075 0.000 1.304 208 F HN 0.524 nan 8.300 nan 0.000 0.445 209 N N 2.287 120.950 118.700 -0.061 0.000 2.405 209 N HA 0.400 5.141 4.740 0.002 0.000 0.299 209 N C 0.328 175.807 175.510 -0.052 0.000 1.075 209 N CA -0.761 52.194 53.050 -0.157 0.000 0.884 209 N CB 2.328 40.784 38.487 -0.051 0.000 1.194 209 N HN 0.743 nan 8.380 nan 0.000 0.491 210 R N 0.947 121.390 120.500 -0.095 0.000 2.082 210 R HA -0.035 4.306 4.340 0.002 0.000 0.234 210 R C 0.997 177.333 176.300 0.061 0.000 1.136 210 R CA 1.555 57.684 56.100 0.049 0.000 0.935 210 R CB -0.184 30.095 30.300 -0.035 0.000 0.842 210 R HN 0.718 nan 8.270 nan 0.000 0.430 211 A N 0.000 122.823 122.820 0.005 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.044 52.037 0.012 0.000 0.836 211 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486