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 2v32_1_B DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.106 45.100 0.010 0.000 0.502 3 I N 0.644 121.223 120.570 0.013 0.000 2.530 3 I HA 0.789 4.961 4.170 0.002 0.000 0.297 3 I C 0.375 176.552 176.117 0.099 0.000 1.011 3 I CA -0.612 60.690 61.300 0.002 0.000 1.107 3 I CB 2.289 40.221 38.000 -0.112 0.000 1.285 3 I HN 0.819 nan 8.210 nan 0.000 0.436 4 T N 4.620 119.227 114.554 0.087 0.000 2.950 4 T HA 0.518 4.869 4.350 0.002 0.000 0.288 4 T C 0.005 174.780 174.700 0.125 0.000 1.035 4 T CA -0.959 61.204 62.100 0.104 0.000 1.028 4 T CB 1.281 70.190 68.868 0.069 0.000 1.109 4 T HN 0.501 nan 8.240 nan 0.000 0.514 5 L N 1.681 122.978 121.223 0.122 0.000 2.559 5 L HA 0.300 4.641 4.340 0.002 0.000 0.282 5 L C 1.828 178.755 176.870 0.095 0.000 1.232 5 L CA 1.141 56.053 54.840 0.120 0.000 0.885 5 L CB -0.506 41.612 42.059 0.099 0.000 1.131 5 L HN 1.265 nan 8.230 nan 0.000 0.498 6 G N 1.729 110.588 108.800 0.098 0.000 2.234 6 G HA2 -0.249 3.712 3.960 0.002 0.000 0.260 6 G HA3 -0.249 3.712 3.960 0.002 0.000 0.260 6 G C 0.306 175.251 174.900 0.074 0.000 0.987 6 G CA -0.016 45.128 45.100 0.072 0.000 0.625 6 G HN 0.663 nan 8.290 nan 0.000 0.532 7 E N 0.236 120.491 120.200 0.091 0.000 2.398 7 E HA 0.364 4.716 4.350 0.002 0.000 0.263 7 E C 0.520 177.190 176.600 0.117 0.000 1.046 7 E CA -0.212 56.237 56.400 0.082 0.000 0.908 7 E CB 1.361 31.099 29.700 0.064 0.000 0.963 7 E HN 0.142 nan 8.360 nan 0.000 0.431 8 V N 4.126 124.102 119.914 0.103 0.000 2.508 8 V HA -0.022 4.099 4.120 0.002 0.000 0.281 8 V C 0.138 176.363 176.094 0.218 0.000 1.041 8 V CA 0.019 62.409 62.300 0.151 0.000 1.016 8 V CB -0.103 31.799 31.823 0.131 0.000 0.984 8 V HN 0.487 nan 8.190 nan 0.000 0.478 9 F N 7.881 127.926 119.950 0.158 0.000 2.578 9 F HA 0.260 4.788 4.527 0.002 0.000 0.376 9 F C -1.621 174.371 175.800 0.320 0.000 1.085 9 F CA -1.860 56.266 58.000 0.210 0.000 1.260 9 F CB 0.585 39.755 39.000 0.284 0.000 1.095 9 F HN 0.391 nan 8.300 nan 0.000 0.573 10 P HA -0.142 nan 4.420 nan 0.000 0.258 10 P C -0.541 176.836 177.300 0.128 0.000 1.172 10 P CA 0.401 63.483 63.100 -0.031 0.000 0.762 10 P CB 0.260 31.860 31.700 -0.166 0.000 0.764 11 N N 4.216 122.821 118.700 -0.158 0.000 3.103 11 N HA 0.028 4.769 4.740 0.002 0.000 0.305 11 N C -0.625 174.771 175.510 -0.190 0.000 1.232 11 N CA -0.323 52.427 53.050 -0.500 0.000 1.190 11 N CB -1.044 36.871 38.487 -0.953 0.000 1.461 11 N HN 0.171 nan 8.380 nan 0.000 0.538 12 F N -0.369 119.606 119.950 0.041 0.000 2.406 12 F HA 0.472 5.001 4.527 0.002 0.000 0.327 12 F C 0.270 176.100 175.800 0.049 0.000 1.153 12 F CA -1.007 56.990 58.000 -0.006 0.000 1.218 12 F CB 0.537 39.491 39.000 -0.077 0.000 1.215 12 F HN 0.058 nan 8.300 nan 0.000 0.570 13 E N 1.402 121.774 120.200 0.287 0.000 2.151 13 E HA 0.680 5.031 4.350 0.002 0.000 0.275 13 E C -0.960 175.807 176.600 0.279 0.000 0.936 13 E CA -0.984 55.546 56.400 0.217 0.000 0.777 13 E CB 1.678 31.443 29.700 0.108 0.000 1.108 13 E HN 0.887 nan 8.360 nan 0.000 0.401 14 A N 3.036 126.017 122.820 0.269 0.000 2.549 14 A HA 0.352 4.674 4.320 0.002 0.000 0.297 14 A C -1.200 176.448 177.584 0.107 0.000 1.061 14 A CA -0.867 51.271 52.037 0.169 0.000 0.690 14 A CB 1.650 20.763 19.000 0.188 0.000 1.287 14 A HN 0.572 nan 8.150 nan 0.000 0.402 15 D N 0.714 121.147 120.400 0.055 0.000 2.339 15 D HA 0.607 5.248 4.640 0.002 0.000 0.245 15 D C 0.353 176.685 176.300 0.053 0.000 1.115 15 D CA 1.224 55.250 54.000 0.044 0.000 0.917 15 D CB 1.233 42.045 40.800 0.019 0.000 1.192 15 D HN 0.894 nan 8.370 nan 0.000 0.428 16 S N -0.703 115.033 115.700 0.061 0.000 2.661 16 S HA 0.222 4.693 4.470 0.002 0.000 0.268 16 S C 0.849 175.505 174.600 0.093 0.000 1.162 16 S CA -0.008 58.242 58.200 0.084 0.000 0.817 16 S CB 0.684 63.904 63.200 0.034 0.000 1.141 16 S HN 0.378 nan 8.310 nan 0.000 0.477 17 T N -0.512 114.110 114.554 0.114 0.000 3.007 17 T HA 0.015 4.366 4.350 0.002 0.000 0.270 17 T C 1.543 176.283 174.700 0.068 0.000 1.107 17 T CA 1.267 63.424 62.100 0.095 0.000 1.118 17 T CB -1.052 67.867 68.868 0.086 0.000 0.889 17 T HN 0.995 nan 8.240 nan 0.000 0.506 18 I N -1.912 118.699 120.570 0.067 0.000 3.914 18 I HA 0.634 4.805 4.170 0.002 0.000 0.333 18 I C 0.809 176.970 176.117 0.074 0.000 1.449 18 I CA -0.419 60.927 61.300 0.077 0.000 1.135 18 I CB -0.596 37.471 38.000 0.113 0.000 1.073 18 I HN 0.382 nan 8.210 nan 0.000 0.401 19 G N 1.866 110.704 108.800 0.063 0.000 2.655 19 G HA2 -0.171 3.790 3.960 0.002 0.000 0.680 19 G HA3 -0.171 3.790 3.960 0.002 0.000 0.680 19 G C -0.822 174.114 174.900 0.061 0.000 1.302 19 G CA -0.885 44.250 45.100 0.058 0.000 0.872 19 G HN 0.391 nan 8.290 nan 0.000 0.540 20 K N 0.016 120.450 120.400 0.058 0.000 2.447 20 K HA 0.371 4.692 4.320 0.002 0.000 0.281 20 K C 0.527 177.176 176.600 0.081 0.000 1.031 20 K CA 0.442 56.768 56.287 0.065 0.000 1.019 20 K CB 0.144 32.678 32.500 0.056 0.000 0.918 20 K HN 0.751 nan 8.250 nan 0.000 0.476 21 L N -0.185 121.095 121.223 0.095 0.000 2.333 21 L HA 0.607 4.948 4.340 0.002 0.000 0.263 21 L C -0.760 176.176 176.870 0.109 0.000 1.014 21 L CA -0.893 54.012 54.840 0.110 0.000 0.820 21 L CB 1.495 43.616 42.059 0.102 0.000 1.352 21 L HN 0.278 nan 8.230 nan 0.000 0.421 22 K N 0.659 121.119 120.400 0.098 0.000 2.293 22 K HA 0.307 4.628 4.320 0.002 0.000 0.267 22 K C 0.213 176.838 176.600 0.042 0.000 1.010 22 K CA -0.682 55.632 56.287 0.046 0.000 0.875 22 K CB 0.903 33.425 32.500 0.037 0.000 1.106 22 K HN 0.626 nan 8.250 nan 0.000 0.450 23 F N 3.916 123.654 119.950 -0.354 0.000 2.091 23 F HA -0.240 4.288 4.527 0.002 0.000 0.299 23 F C 1.539 177.390 175.800 0.085 0.000 1.103 23 F CA 2.016 59.798 58.000 -0.362 0.000 1.228 23 F CB -0.074 38.282 39.000 -1.074 0.000 0.984 23 F HN 0.781 nan 8.300 nan 0.000 0.477 24 H N -1.256 117.708 119.070 -0.176 0.000 2.389 24 H HA -0.144 4.413 4.556 0.002 0.000 0.299 24 H C 1.730 176.962 175.328 -0.159 0.000 1.081 24 H CA 0.867 56.794 56.048 -0.202 0.000 1.345 24 H CB -0.068 29.647 29.762 -0.079 0.000 1.393 24 H HN 0.236 nan 8.280 nan 0.000 0.520 25 D N 0.309 120.743 120.400 0.056 0.000 2.097 25 D HA -0.176 4.465 4.640 0.002 0.000 0.195 25 D C 1.873 178.185 176.300 0.020 0.000 0.989 25 D CA 0.831 54.847 54.000 0.028 0.000 0.827 25 D CB -0.689 40.140 40.800 0.049 0.000 0.966 25 D HN 0.449 nan 8.370 nan 0.000 0.456 26 W N 0.849 122.081 121.300 -0.114 0.000 2.338 26 W HA -0.180 4.481 4.660 0.002 0.000 0.304 26 W C 1.880 178.297 176.519 -0.169 0.000 1.212 26 W CA 0.857 58.141 57.345 -0.101 0.000 1.264 26 W CB -0.252 29.187 29.460 -0.035 0.000 1.142 26 W HN -0.045 nan 8.180 nan 0.000 0.512 27 L N 1.003 122.094 121.223 -0.220 0.000 2.056 27 L HA 0.142 4.483 4.340 0.002 0.000 0.207 27 L C 2.190 178.832 176.870 -0.381 0.000 1.078 27 L CA 2.283 56.850 54.840 -0.455 0.000 0.749 27 L CB -1.486 40.271 42.059 -0.504 0.000 0.901 27 L HN 0.353 nan 8.230 nan 0.000 0.433 28 G N -0.300 108.340 108.800 -0.266 0.000 2.596 28 G HA2 -0.498 3.463 3.960 0.002 0.000 0.295 28 G HA3 -0.498 3.463 3.960 0.002 0.000 0.295 28 G C 0.657 175.438 174.900 -0.198 0.000 1.240 28 G CA 0.568 45.549 45.100 -0.198 0.000 0.985 28 G HN 0.440 nan 8.290 nan 0.000 0.555 29 N N 0.661 119.266 118.700 -0.159 0.000 2.362 29 N HA 0.330 5.071 4.740 0.002 0.000 0.211 29 N C 0.464 175.893 175.510 -0.136 0.000 1.170 29 N CA 1.195 54.161 53.050 -0.140 0.000 0.828 29 N CB 0.016 38.447 38.487 -0.094 0.000 1.034 29 N HN 0.684 nan 8.380 nan 0.000 0.475 30 S N -0.915 114.692 115.700 -0.155 0.000 2.593 30 S HA 0.410 4.881 4.470 0.002 0.000 0.297 30 S C -0.550 174.002 174.600 -0.079 0.000 1.112 30 S CA -0.760 57.395 58.200 -0.075 0.000 1.043 30 S CB 0.428 63.562 63.200 -0.110 0.000 1.054 30 S HN 0.230 nan 8.310 nan 0.000 0.516 31 W N 1.663 122.937 121.300 -0.043 0.000 2.148 31 W HA 0.477 5.138 4.660 0.002 0.000 0.347 31 W C 0.971 177.501 176.519 0.018 0.000 1.288 31 W CA 0.639 57.984 57.345 0.000 0.000 1.252 31 W CB 0.253 29.736 29.460 0.038 0.000 1.156 31 W HN 0.814 nan 8.180 nan 0.000 0.580 32 G N 0.311 109.293 108.800 0.303 0.000 2.719 32 G HA2 0.587 4.548 3.960 0.002 0.000 0.298 32 G HA3 0.587 4.548 3.960 0.002 0.000 0.298 32 G C -2.222 172.864 174.900 0.311 0.000 1.411 32 G CA -0.852 44.418 45.100 0.284 0.000 0.991 32 G HN 0.282 nan 8.290 nan 0.000 0.509 33 V N 2.159 122.256 119.914 0.304 0.000 2.378 33 V HA 0.486 4.607 4.120 0.002 0.000 0.288 33 V C -0.512 175.786 176.094 0.341 0.000 1.016 33 V CA -0.756 61.708 62.300 0.273 0.000 0.840 33 V CB 1.309 33.234 31.823 0.169 0.000 0.994 33 V HN 0.718 nan 8.190 nan 0.000 0.431 34 L N 7.545 128.963 121.223 0.324 0.000 2.282 34 L HA 0.823 5.164 4.340 0.002 0.000 0.288 34 L C -0.775 176.316 176.870 0.368 0.000 1.033 34 L CA 0.071 55.083 54.840 0.288 0.000 0.807 34 L CB 0.911 43.084 42.059 0.189 0.000 1.209 34 L HN 0.587 nan 8.230 nan 0.000 0.423 35 F N 2.278 122.275 119.950 0.080 0.000 2.599 35 F HA 0.913 5.441 4.527 0.002 0.000 0.311 35 F C -0.570 175.285 175.800 0.092 0.000 1.076 35 F CA -0.722 57.324 58.000 0.076 0.000 0.937 35 F CB 1.228 40.282 39.000 0.089 0.000 1.282 35 F HN 0.548 nan 8.300 nan 0.000 0.460 36 S N 0.773 116.550 115.700 0.127 0.000 2.599 36 S HA 0.785 5.256 4.470 0.002 0.000 0.294 36 S C -1.480 173.215 174.600 0.157 0.000 1.094 36 S CA -0.564 57.643 58.200 0.013 0.000 0.931 36 S CB 1.886 65.091 63.200 0.010 0.000 1.093 36 S HN 1.225 nan 8.310 nan 0.000 0.488 37 H N -1.198 117.900 119.070 0.046 0.000 2.928 37 H HA 0.519 5.076 4.556 0.002 0.000 0.371 37 H C -3.122 172.222 175.328 0.026 0.000 1.186 37 H CA -1.939 54.160 56.048 0.086 0.000 1.134 37 H CB 0.797 30.648 29.762 0.148 0.000 1.824 37 H HN 0.305 nan 8.280 nan 0.000 0.554 38 P HA -0.031 nan 4.420 nan 0.000 0.216 38 P C 0.024 177.280 177.300 -0.072 0.000 1.153 38 P CA 1.366 64.457 63.100 -0.016 0.000 0.848 38 P CB 0.356 32.075 31.700 0.033 0.000 0.787 39 R N -1.109 119.386 120.500 -0.008 0.000 2.563 39 R HA 0.261 4.602 4.340 0.002 0.000 0.262 39 R C -1.563 174.589 176.300 -0.246 0.000 1.128 39 R CA -0.503 55.545 56.100 -0.086 0.000 0.969 39 R CB 0.384 30.645 30.300 -0.065 0.000 1.251 39 R HN -0.244 nan 8.270 nan 0.000 0.442 40 D N 2.687 122.813 120.400 -0.456 0.000 2.361 40 D HA 0.193 4.834 4.640 0.002 0.000 0.239 40 D C 0.128 175.746 176.300 -1.136 0.000 1.200 40 D CA 0.557 53.721 54.000 -1.393 0.000 0.915 40 D CB 0.126 40.384 40.800 -0.903 0.000 1.170 40 D HN 0.502 nan 8.370 nan 0.000 0.444 41 F N -1.776 117.246 119.950 -1.546 0.000 3.071 41 F HA -0.224 4.304 4.527 0.001 0.000 0.295 41 F C 0.566 176.213 175.800 -0.256 0.000 0.919 41 F CA 0.618 58.313 58.000 -0.509 0.000 1.050 41 F CB -2.559 36.312 39.000 -0.215 0.000 1.040 41 F HN 0.230 nan 8.300 nan 0.000 0.692 42 T N -2.800 111.664 114.554 -0.150 0.000 2.893 42 T HA 0.653 5.004 4.350 0.002 0.000 0.291 42 T C -1.338 173.437 174.700 0.125 0.000 1.028 42 T CA -1.714 60.394 62.100 0.013 0.000 0.995 42 T CB 3.375 72.234 68.868 -0.015 0.000 1.051 42 T HN -0.185 nan 8.240 nan 0.000 0.470 43 P HA -0.129 nan 4.420 nan 0.000 0.210 43 P C 1.796 179.188 177.300 0.153 0.000 1.189 43 P CA 0.914 64.100 63.100 0.143 0.000 0.920 43 P CB -0.362 31.400 31.700 0.104 0.000 0.782 44 V N 0.716 120.710 119.914 0.132 0.000 2.250 44 V HA -0.285 3.836 4.120 0.002 0.000 0.250 44 V C 2.745 178.951 176.094 0.187 0.000 1.060 44 V CA 2.777 65.164 62.300 0.145 0.000 1.030 44 V CB -1.824 30.079 31.823 0.134 0.000 0.643 44 V HN 0.180 nan 8.190 nan 0.000 0.445 45 S N -0.373 115.451 115.700 0.206 0.000 2.387 45 S HA -0.232 4.239 4.470 0.002 0.000 0.230 45 S C 2.011 176.821 174.600 0.350 0.000 1.035 45 S CA 2.010 60.367 58.200 0.262 0.000 1.014 45 S CB -0.509 62.806 63.200 0.192 0.000 0.836 45 S HN 0.758 nan 8.310 nan 0.000 0.466 46 T N 1.942 116.739 114.554 0.405 0.000 2.777 46 T HA -0.116 4.235 4.350 0.002 0.000 0.266 46 T C 2.453 177.217 174.700 0.107 0.000 1.040 46 T CA 1.724 63.998 62.100 0.290 0.000 1.141 46 T CB -0.926 68.144 68.868 0.336 0.000 0.868 46 T HN 0.777 nan 8.240 nan 0.000 0.444 47 T N 1.588 116.220 114.554 0.130 0.000 2.665 47 T HA -0.206 4.145 4.350 0.002 0.000 0.268 47 T C 1.755 176.511 174.700 0.092 0.000 1.035 47 T CA 1.603 63.761 62.100 0.098 0.000 1.151 47 T CB -0.516 68.416 68.868 0.107 0.000 0.862 47 T HN 0.510 nan 8.240 nan 0.000 0.438 48 E N 0.867 121.155 120.200 0.146 0.000 2.028 48 E HA -0.004 4.347 4.350 0.002 0.000 0.191 48 E C 2.283 178.873 176.600 -0.016 0.000 0.988 48 E CA 1.081 57.584 56.400 0.173 0.000 0.799 48 E CB -0.304 29.606 29.700 0.349 0.000 0.755 48 E HN 0.334 nan 8.360 nan 0.000 0.447 49 L N 0.586 121.827 121.223 0.030 0.000 2.131 49 L HA -0.091 4.250 4.340 0.002 0.000 0.210 49 L C 2.390 179.236 176.870 -0.040 0.000 1.092 49 L CA 1.710 56.551 54.840 0.002 0.000 0.759 49 L CB -0.775 41.234 42.059 -0.083 0.000 0.903 49 L HN 0.182 nan 8.230 nan 0.000 0.435 50 G N -1.197 107.559 108.800 -0.074 0.000 2.408 50 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 50 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 50 G C 1.807 176.677 174.900 -0.050 0.000 1.150 50 G CA 0.660 45.719 45.100 -0.068 0.000 0.776 50 G HN 0.224 nan 8.290 nan 0.000 0.542 51 R N 0.351 120.813 120.500 -0.063 0.000 2.075 51 R HA 0.031 4.372 4.340 0.002 0.000 0.232 51 R C 2.530 178.737 176.300 -0.155 0.000 1.126 51 R CA 1.295 57.350 56.100 -0.074 0.000 0.963 51 R CB -0.876 29.410 30.300 -0.022 0.000 0.858 51 R HN 0.198 nan 8.270 nan 0.000 0.435 52 V N 0.845 120.553 119.914 -0.342 0.000 2.490 52 V HA -0.212 3.909 4.120 0.002 0.000 0.250 52 V C 2.250 178.330 176.094 -0.024 0.000 1.061 52 V CA 1.802 63.863 62.300 -0.398 0.000 1.064 52 V CB -0.446 30.889 31.823 -0.813 0.000 0.670 52 V HN 0.300 nan 8.190 nan 0.000 0.461 53 I N -0.216 120.402 120.570 0.080 0.000 2.163 53 I HA -0.338 3.833 4.170 0.002 0.000 0.243 53 I C 2.681 178.822 176.117 0.041 0.000 1.085 53 I CA 1.695 63.041 61.300 0.076 0.000 1.347 53 I CB -0.470 37.527 38.000 -0.004 0.000 1.044 53 I HN 0.355 nan 8.210 nan 0.000 0.408 54 Q N 0.401 120.210 119.800 0.015 0.000 2.197 54 Q HA -0.165 4.176 4.340 0.002 0.000 0.207 54 Q C 1.906 177.930 176.000 0.040 0.000 0.984 54 Q CA 1.320 57.134 55.803 0.017 0.000 0.869 54 Q CB -0.057 28.685 28.738 0.006 0.000 0.906 54 Q HN 0.558 nan 8.270 nan 0.000 0.426 55 L N 0.183 121.452 121.223 0.077 0.000 2.640 55 L HA 0.039 4.380 4.340 0.002 0.000 0.230 55 L C 1.829 178.860 176.870 0.269 0.000 1.123 55 L CA -0.112 54.806 54.840 0.129 0.000 0.900 55 L CB -0.013 42.148 42.059 0.171 0.000 1.146 55 L HN 0.174 nan 8.230 nan 0.000 0.484 56 E N 1.143 121.474 120.200 0.218 0.000 2.130 56 E HA -0.205 4.146 4.350 0.002 0.000 0.196 56 E C 2.061 178.791 176.600 0.216 0.000 0.998 56 E CA 1.863 58.411 56.400 0.246 0.000 0.806 56 E CB -0.633 29.166 29.700 0.166 0.000 0.738 56 E HN 0.274 nan 8.360 nan 0.000 0.459 57 G N 0.128 109.002 108.800 0.123 0.000 2.421 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 57 G C 0.977 175.901 174.900 0.041 0.000 1.143 57 G CA 0.728 45.871 45.100 0.072 0.000 0.784 57 G HN 0.324 nan 8.290 nan 0.000 0.541 58 D N 0.392 120.790 120.400 -0.002 0.000 2.123 58 D HA -0.104 4.537 4.640 0.002 0.000 0.196 58 D C 1.957 178.157 176.300 -0.167 0.000 0.992 58 D CA 0.916 54.837 54.000 -0.131 0.000 0.833 58 D CB -0.231 40.417 40.800 -0.253 0.000 0.954 58 D HN 0.383 nan 8.370 nan 0.000 0.455 59 F N 0.818 120.762 119.950 -0.009 0.000 2.163 59 F HA 0.012 4.540 4.527 0.001 0.000 0.297 59 F C 2.287 178.093 175.800 0.009 0.000 1.094 59 F CA 0.771 58.772 58.000 0.000 0.000 1.290 59 F CB -0.242 38.767 39.000 0.014 0.000 1.017 59 F HN -0.206 nan 8.300 nan 0.000 0.483 60 K N 1.459 121.980 120.400 0.202 0.000 2.044 60 K HA -0.256 4.065 4.320 0.002 0.000 0.210 60 K C 1.979 178.615 176.600 0.060 0.000 1.049 60 K CA 2.043 58.399 56.287 0.115 0.000 0.927 60 K CB -0.205 32.350 32.500 0.091 0.000 0.713 60 K HN 0.324 nan 8.250 nan 0.000 0.443 61 K N -0.180 120.238 120.400 0.030 0.000 2.442 61 K HA -0.105 4.216 4.320 0.002 0.000 0.198 61 K C 1.425 178.017 176.600 -0.013 0.000 1.042 61 K CA 1.042 57.330 56.287 0.001 0.000 0.958 61 K CB 0.052 32.542 32.500 -0.016 0.000 0.766 61 K HN 0.075 nan 8.250 nan 0.000 0.474 62 R N 0.123 120.614 120.500 -0.015 0.000 2.362 62 R HA 0.117 4.458 4.340 0.002 0.000 0.227 62 R C 0.386 176.672 176.300 -0.023 0.000 0.905 62 R CA 0.396 56.465 56.100 -0.052 0.000 1.067 62 R CB 0.702 30.939 30.300 -0.105 0.000 1.078 62 R HN 0.483 nan 8.270 nan 0.000 0.516 63 G N 0.987 109.811 108.800 0.040 0.000 2.160 63 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 63 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 63 G C -0.115 174.871 174.900 0.143 0.000 1.022 63 G CA 0.011 45.160 45.100 0.081 0.000 0.741 63 G HN 0.137 nan 8.290 nan 0.000 0.508 64 V N 0.901 120.913 119.914 0.164 0.000 2.347 64 V HA 0.373 4.494 4.120 0.002 0.000 0.280 64 V C 0.620 176.834 176.094 0.199 0.000 1.021 64 V CA -0.860 61.585 62.300 0.243 0.000 0.847 64 V CB 1.555 33.572 31.823 0.323 0.000 0.990 64 V HN 0.304 nan 8.190 nan 0.000 0.444 65 K N 5.433 125.923 120.400 0.149 0.000 2.297 65 K HA 0.497 4.818 4.320 0.002 0.000 0.286 65 K C -0.767 176.009 176.600 0.293 0.000 1.053 65 K CA -0.270 56.095 56.287 0.131 0.000 0.940 65 K CB 1.075 33.490 32.500 -0.140 0.000 1.019 65 K HN 0.497 nan 8.250 nan 0.000 0.475 66 L N 4.478 125.864 121.223 0.270 0.000 2.334 66 L HA 0.550 4.891 4.340 0.002 0.000 0.277 66 L C -0.124 176.971 176.870 0.374 0.000 1.075 66 L CA -0.599 54.357 54.840 0.193 0.000 0.804 66 L CB 0.890 42.885 42.059 -0.106 0.000 1.174 66 L HN 0.600 nan 8.230 nan 0.000 0.438 67 I N 2.153 122.867 120.570 0.241 0.000 2.680 67 I HA 0.639 4.811 4.170 0.002 0.000 0.291 67 I C -0.963 174.957 176.117 -0.328 0.000 1.244 67 I CA -0.250 61.049 61.300 -0.001 0.000 1.042 67 I CB 1.745 39.609 38.000 -0.225 0.000 1.277 67 I HN 0.684 nan 8.210 nan 0.000 0.423 68 A N 7.228 129.744 122.820 -0.506 0.000 2.299 68 A HA 0.932 5.253 4.320 0.002 0.000 0.332 68 A C -1.573 175.752 177.584 -0.433 0.000 1.131 68 A CA -0.651 50.821 52.037 -0.941 0.000 0.844 68 A CB 1.641 20.168 19.000 -0.788 0.000 1.251 68 A HN 0.802 nan 8.150 nan 0.000 0.486 69 L N 0.789 121.792 121.223 -0.366 0.000 2.513 69 L HA 0.689 5.030 4.340 0.002 0.000 0.261 69 L C -0.338 176.321 176.870 -0.350 0.000 0.945 69 L CA -0.041 54.647 54.840 -0.253 0.000 0.848 69 L CB 2.071 44.004 42.059 -0.209 0.000 1.334 69 L HN 1.128 nan 8.230 nan 0.000 0.407 70 S N 1.650 117.177 115.700 -0.288 0.000 2.794 70 S HA 0.394 4.865 4.470 0.002 0.000 0.299 70 S C 0.199 174.739 174.600 -0.101 0.000 1.179 70 S CA -0.532 57.466 58.200 -0.337 0.000 0.838 70 S CB 1.432 64.255 63.200 -0.629 0.000 1.206 70 S HN 0.729 nan 8.310 nan 0.000 0.523 71 C N 1.557 120.791 119.300 -0.109 0.000 2.576 71 C HA 0.290 4.751 4.460 0.002 0.000 0.267 71 C C 0.786 175.737 174.990 -0.065 0.000 1.364 71 C CA -0.315 58.656 59.018 -0.078 0.000 1.723 71 C CB -1.905 25.787 27.740 -0.080 0.000 1.778 71 C HN 0.653 nan 8.230 nan 0.000 0.572 72 D N 2.087 122.465 120.400 -0.036 0.000 2.414 72 D HA 0.098 4.739 4.640 0.002 0.000 0.251 72 D C 0.169 176.292 176.300 -0.296 0.000 1.252 72 D CA 0.372 54.308 54.000 -0.106 0.000 0.999 72 D CB 0.482 41.260 40.800 -0.038 0.000 1.093 72 D HN 0.421 nan 8.370 nan 0.000 0.515 73 N N -1.503 117.014 118.700 -0.305 0.000 2.476 73 N HA 0.044 4.785 4.740 0.002 0.000 0.276 73 N C 0.663 175.883 175.510 -0.483 0.000 1.204 73 N CA -0.602 52.261 53.050 -0.312 0.000 0.974 73 N CB 0.651 39.056 38.487 -0.137 0.000 1.204 73 N HN 0.062 nan 8.380 nan 0.000 0.543 74 V N 0.301 120.047 119.914 -0.280 0.000 2.358 74 V HA -0.160 3.961 4.120 0.002 0.000 0.246 74 V C 2.480 178.551 176.094 -0.038 0.000 1.047 74 V CA 2.323 64.528 62.300 -0.158 0.000 1.035 74 V CB -1.496 30.314 31.823 -0.022 0.000 0.658 74 V HN 0.858 nan 8.190 nan 0.000 0.452 75 A N 0.138 122.948 122.820 -0.017 0.000 1.917 75 A HA -0.321 4.001 4.320 0.002 0.000 0.219 75 A C 1.975 179.622 177.584 0.105 0.000 1.182 75 A CA 2.424 54.489 52.037 0.046 0.000 0.633 75 A CB -0.726 18.297 19.000 0.039 0.000 0.819 75 A HN 0.544 nan 8.150 nan 0.000 0.448 76 D N -1.167 119.285 120.400 0.086 0.000 2.117 76 D HA -0.098 4.543 4.640 0.002 0.000 0.197 76 D C 1.696 178.123 176.300 0.213 0.000 0.987 76 D CA 1.429 55.554 54.000 0.209 0.000 0.829 76 D CB -0.625 40.280 40.800 0.175 0.000 0.961 76 D HN 0.757 nan 8.370 nan 0.000 0.460 77 H N 0.584 119.718 119.070 0.106 0.000 2.265 77 H HA -0.142 4.415 4.556 0.002 0.000 0.293 77 H C 2.103 177.488 175.328 0.095 0.000 1.089 77 H CA 1.346 57.475 56.048 0.135 0.000 1.244 77 H CB 0.125 29.952 29.762 0.108 0.000 1.355 77 H HN 0.063 nan 8.280 nan 0.000 0.485 78 K N 0.363 120.885 120.400 0.202 0.000 2.063 78 K HA -0.178 4.143 4.320 0.002 0.000 0.208 78 K C 2.289 178.961 176.600 0.119 0.000 1.048 78 K CA 1.437 57.794 56.287 0.117 0.000 0.928 78 K CB -0.004 32.552 32.500 0.094 0.000 0.713 78 K HN 0.354 nan 8.250 nan 0.000 0.442 79 E N -0.285 120.031 120.200 0.194 0.000 2.047 79 E HA -0.208 4.143 4.350 0.002 0.000 0.191 79 E C 1.791 178.574 176.600 0.304 0.000 0.987 79 E CA 0.996 57.556 56.400 0.267 0.000 0.799 79 E CB -0.094 29.838 29.700 0.386 0.000 0.752 79 E HN 0.402 nan 8.360 nan 0.000 0.449 80 W N 1.427 122.679 121.300 -0.081 0.000 2.425 80 W HA -0.055 4.606 4.660 0.001 0.000 0.277 80 W C 2.178 178.606 176.519 -0.152 0.000 1.231 80 W CA 1.346 58.467 57.345 -0.374 0.000 1.248 80 W CB -0.403 28.462 29.460 -0.993 0.000 1.117 80 W HN -0.038 nan 8.180 nan 0.000 0.568 81 S N 0.605 116.172 115.700 -0.222 0.000 2.400 81 S HA -0.214 4.257 4.470 0.002 0.000 0.232 81 S C 1.615 176.060 174.600 -0.258 0.000 1.025 81 S CA 1.654 59.644 58.200 -0.350 0.000 0.993 81 S CB -0.307 62.775 63.200 -0.196 0.000 0.808 81 S HN 0.280 nan 8.310 nan 0.000 0.478 82 E N 1.533 121.668 120.200 -0.109 0.000 2.085 82 E HA -0.145 4.206 4.350 0.002 0.000 0.194 82 E C 1.642 178.201 176.600 -0.069 0.000 0.994 82 E CA 1.121 57.486 56.400 -0.059 0.000 0.801 82 E CB -0.585 29.125 29.700 0.017 0.000 0.743 82 E HN 0.499 nan 8.360 nan 0.000 0.453 83 D N 0.404 120.773 120.400 -0.052 0.000 2.117 83 D HA -0.110 4.531 4.640 0.002 0.000 0.197 83 D C 2.165 178.367 176.300 -0.164 0.000 0.987 83 D CA 0.667 54.646 54.000 -0.036 0.000 0.829 83 D CB -0.418 40.461 40.800 0.131 0.000 0.961 83 D HN 0.011 nan 8.370 nan 0.000 0.460 84 V N 1.034 120.702 119.914 -0.410 0.000 2.287 84 V HA -0.281 3.840 4.120 0.002 0.000 0.248 84 V C 2.297 178.243 176.094 -0.246 0.000 1.053 84 V CA 1.729 63.765 62.300 -0.440 0.000 1.027 84 V CB -0.414 30.962 31.823 -0.745 0.000 0.646 84 V HN 0.180 nan 8.190 nan 0.000 0.447 85 K N -0.761 119.506 120.400 -0.222 0.000 2.044 85 K HA -0.266 4.055 4.320 0.002 0.000 0.210 85 K C 2.322 178.868 176.600 -0.090 0.000 1.049 85 K CA 1.909 58.111 56.287 -0.143 0.000 0.927 85 K CB -0.737 31.688 32.500 -0.125 0.000 0.713 85 K HN 0.569 nan 8.250 nan 0.000 0.443 86 C N 1.207 120.463 119.300 -0.073 0.000 2.413 86 C HA -0.096 4.365 4.460 0.002 0.000 0.276 86 C C 2.425 177.397 174.990 -0.029 0.000 1.236 86 C CA 0.600 59.597 59.018 -0.036 0.000 1.735 86 C CB -0.935 26.797 27.740 -0.014 0.000 2.031 86 C HN 0.463 nan 8.230 nan 0.000 0.474 87 L N 1.256 122.458 121.223 -0.035 0.000 2.141 87 L HA -0.090 4.252 4.340 0.002 0.000 0.209 87 L C 2.863 179.718 176.870 -0.024 0.000 1.094 87 L CA 2.113 56.943 54.840 -0.017 0.000 0.763 87 L CB -0.556 41.499 42.059 -0.007 0.000 0.908 87 L HN 0.678 nan 8.230 nan 0.000 0.437 88 S N -0.707 114.965 115.700 -0.048 0.000 2.399 88 S HA -0.115 4.356 4.470 0.002 0.000 0.231 88 S C 1.668 176.253 174.600 -0.026 0.000 1.022 88 S CA 1.008 59.184 58.200 -0.040 0.000 0.983 88 S CB -0.345 62.819 63.200 -0.059 0.000 0.803 88 S HN 0.597 nan 8.310 nan 0.000 0.480 89 G N -0.032 108.752 108.800 -0.026 0.000 2.184 89 G HA2 -0.231 3.730 3.960 0.002 0.000 0.264 89 G HA3 -0.231 3.730 3.960 0.002 0.000 0.264 89 G C 0.041 174.929 174.900 -0.021 0.000 0.975 89 G CA 0.200 45.289 45.100 -0.018 0.000 0.642 89 G HN 0.909 nan 8.290 nan 0.000 0.536 90 V N 1.805 121.701 119.914 -0.030 0.000 2.394 90 V HA 0.475 4.596 4.120 0.002 0.000 0.282 90 V C 0.375 176.447 176.094 -0.037 0.000 1.031 90 V CA -1.046 61.237 62.300 -0.029 0.000 0.881 90 V CB 1.722 33.528 31.823 -0.028 0.000 0.982 90 V HN 0.219 nan 8.190 nan 0.000 0.451 91 K N 3.441 123.823 120.400 -0.029 0.000 2.172 91 K HA 0.751 5.072 4.320 0.002 0.000 0.276 91 K C 0.347 176.927 176.600 -0.033 0.000 1.013 91 K CA 0.027 56.296 56.287 -0.031 0.000 0.913 91 K CB 1.675 34.163 32.500 -0.021 0.000 1.055 91 K HN 1.082 nan 8.250 nan 0.000 0.461 92 G N 2.234 111.010 108.800 -0.040 0.000 2.326 92 G HA2 -0.092 3.869 3.960 0.002 0.000 0.413 92 G HA3 -0.092 3.869 3.960 0.002 0.000 0.413 92 G C -1.497 173.368 174.900 -0.058 0.000 1.444 92 G CA -1.077 43.999 45.100 -0.040 0.000 1.002 92 G HN 0.461 nan 8.290 nan 0.000 0.649 93 D N 0.957 121.327 120.400 -0.051 0.000 2.449 93 D HA 0.251 4.892 4.640 0.002 0.000 0.236 93 D C 1.393 177.629 176.300 -0.108 0.000 1.149 93 D CA 0.131 54.092 54.000 -0.065 0.000 0.878 93 D CB 0.298 41.074 40.800 -0.041 0.000 1.198 93 D HN 0.290 nan 8.370 nan 0.000 0.446 94 M N 2.758 122.265 119.600 -0.155 0.000 2.286 94 M HA -0.029 4.452 4.480 0.002 0.000 0.365 94 M C -1.314 174.842 176.300 -0.240 0.000 1.443 94 M CA -0.887 54.247 55.300 -0.276 0.000 0.951 94 M CB -0.198 32.209 32.600 -0.321 0.000 1.961 94 M HN 0.191 nan 8.290 nan 0.000 0.468 95 P HA 0.024 nan 4.420 nan 0.000 0.241 95 P C -1.081 176.244 177.300 0.042 0.000 1.191 95 P CA 0.922 63.967 63.100 -0.091 0.000 0.771 95 P CB -0.034 31.661 31.700 -0.009 0.000 0.929 96 Y N -3.513 116.820 120.300 0.056 0.000 2.581 96 Y HA 0.739 5.290 4.550 0.002 0.000 0.337 96 Y C -3.203 172.729 175.900 0.054 0.000 1.108 96 Y CA -3.920 54.242 58.100 0.104 0.000 1.033 96 Y CB -0.325 38.202 38.460 0.111 0.000 1.318 96 Y HN -0.354 nan 8.280 nan 0.000 0.459 97 P HA 0.405 nan 4.420 nan 0.000 0.274 97 P C -0.808 176.539 177.300 0.079 0.000 1.231 97 P CA -0.099 63.059 63.100 0.098 0.000 0.790 97 P CB 1.172 32.875 31.700 0.005 0.000 0.951 98 I N 2.051 122.626 120.570 0.009 0.000 2.410 98 I HA 0.341 4.513 4.170 0.002 0.000 0.286 98 I C 0.390 176.503 176.117 -0.006 0.000 1.009 98 I CA -0.859 60.387 61.300 -0.090 0.000 1.111 98 I CB 1.129 38.965 38.000 -0.272 0.000 1.262 98 I HN 0.163 nan 8.210 nan 0.000 0.443 99 I N 4.798 125.343 120.570 -0.041 0.000 2.696 99 I HA 0.228 4.399 4.170 0.002 0.000 0.284 99 I C 0.770 176.997 176.117 0.183 0.000 1.129 99 I CA 0.183 61.500 61.300 0.029 0.000 1.410 99 I CB 1.018 38.984 38.000 -0.056 0.000 1.399 99 I HN 0.673 nan 8.210 nan 0.000 0.579 100 A N 4.186 127.091 122.820 0.142 0.000 2.394 100 A HA 0.268 4.589 4.320 0.002 0.000 0.333 100 A C -0.242 177.322 177.584 -0.034 0.000 1.397 100 A CA -0.420 51.666 52.037 0.080 0.000 0.884 100 A CB 0.031 18.980 19.000 -0.085 0.000 1.147 100 A HN 0.704 nan 8.150 nan 0.000 0.505 101 D N 2.427 122.789 120.400 -0.064 0.000 2.994 101 D HA 0.134 4.775 4.640 0.002 0.000 0.240 101 D C 1.005 177.247 176.300 -0.095 0.000 1.195 101 D CA 0.142 54.072 54.000 -0.117 0.000 0.957 101 D CB 0.048 40.747 40.800 -0.168 0.000 1.105 101 D HN 0.657 nan 8.370 nan 0.000 0.477 102 E N -0.859 119.292 120.200 -0.081 0.000 2.265 102 E HA -0.136 4.215 4.350 0.002 0.000 0.196 102 E C 1.653 178.214 176.600 -0.065 0.000 0.996 102 E CA 1.232 57.588 56.400 -0.072 0.000 0.832 102 E CB 0.109 29.769 29.700 -0.067 0.000 0.756 102 E HN 0.458 nan 8.360 nan 0.000 0.491 103 T N -2.215 112.298 114.554 -0.068 0.000 3.100 103 T HA 0.129 4.481 4.350 0.002 0.000 0.253 103 T C 0.799 175.457 174.700 -0.070 0.000 1.118 103 T CA -0.102 61.961 62.100 -0.062 0.000 1.058 103 T CB 0.207 69.041 68.868 -0.058 0.000 0.953 103 T HN -0.037 nan 8.240 nan 0.000 0.515 104 R N 0.073 120.522 120.500 -0.085 0.000 3.936 104 R HA -0.117 4.224 4.340 0.002 0.000 0.366 104 R C 0.959 177.198 176.300 -0.102 0.000 1.158 104 R CA 0.984 57.031 56.100 -0.088 0.000 0.969 104 R CB -2.076 28.185 30.300 -0.066 0.000 1.504 104 R HN 0.361 nan 8.270 nan 0.000 0.538 105 E N -0.054 120.075 120.200 -0.118 0.000 2.107 105 E HA 0.012 4.363 4.350 0.002 0.000 0.191 105 E C 1.711 178.209 176.600 -0.170 0.000 0.982 105 E CA 1.179 57.504 56.400 -0.124 0.000 0.809 105 E CB -0.007 29.628 29.700 -0.107 0.000 0.756 105 E HN 0.488 nan 8.360 nan 0.000 0.459 106 L N 0.059 121.142 121.223 -0.235 0.000 2.162 106 L HA 0.025 4.366 4.340 0.002 0.000 0.205 106 L C 2.434 179.171 176.870 -0.222 0.000 1.086 106 L CA 0.767 55.416 54.840 -0.318 0.000 0.778 106 L CB -0.399 41.364 42.059 -0.492 0.000 0.928 106 L HN 0.016 nan 8.230 nan 0.000 0.446 107 A N -0.007 122.716 122.820 -0.160 0.000 1.908 107 A HA -0.158 4.163 4.320 0.002 0.000 0.218 107 A C 2.288 179.828 177.584 -0.072 0.000 1.181 107 A CA 2.009 53.990 52.037 -0.093 0.000 0.627 107 A CB -0.761 18.192 19.000 -0.078 0.000 0.818 107 A HN 0.197 nan 8.150 nan 0.000 0.445 108 V N -0.134 119.728 119.914 -0.086 0.000 2.323 108 V HA -0.199 3.922 4.120 0.002 0.000 0.244 108 V C 2.462 178.503 176.094 -0.087 0.000 1.041 108 V CA 2.135 64.393 62.300 -0.070 0.000 1.025 108 V CB -0.688 31.097 31.823 -0.063 0.000 0.656 108 V HN 0.602 nan 8.190 nan 0.000 0.451 109 K N 0.044 120.366 120.400 -0.130 0.000 2.063 109 K HA -0.124 4.197 4.320 0.002 0.000 0.208 109 K C 1.904 178.392 176.600 -0.186 0.000 1.048 109 K CA 1.511 57.702 56.287 -0.161 0.000 0.928 109 K CB -0.171 32.204 32.500 -0.208 0.000 0.713 109 K HN 0.398 nan 8.250 nan 0.000 0.442 110 L N -0.322 120.781 121.223 -0.201 0.000 2.599 110 L HA 0.103 4.444 4.340 0.002 0.000 0.230 110 L C 0.967 177.841 176.870 0.006 0.000 1.141 110 L CA 0.415 55.128 54.840 -0.210 0.000 0.877 110 L CB -0.042 41.828 42.059 -0.314 0.000 1.009 110 L HN 0.477 nan 8.230 nan 0.000 0.447 111 G N 1.888 110.695 108.800 0.011 0.000 2.221 111 G HA2 -0.322 3.639 3.960 0.002 0.000 0.265 111 G HA3 -0.322 3.639 3.960 0.002 0.000 0.265 111 G C 0.590 175.555 174.900 0.109 0.000 1.041 111 G CA 0.684 45.820 45.100 0.060 0.000 0.807 111 G HN 0.575 nan 8.290 nan 0.000 0.502 112 M N -1.626 118.035 119.600 0.102 0.000 2.589 112 M HA 0.596 5.077 4.480 0.002 0.000 0.344 112 M C 0.026 176.360 176.300 0.057 0.000 1.168 112 M CA -0.463 54.910 55.300 0.121 0.000 0.956 112 M CB 0.809 33.537 32.600 0.214 0.000 1.370 112 M HN -0.091 nan 8.290 nan 0.000 0.518 113 V N 2.219 122.152 119.914 0.031 0.000 2.572 113 V HA 0.049 4.170 4.120 0.002 0.000 0.291 113 V C -0.008 176.098 176.094 0.021 0.000 1.039 113 V CA 0.127 62.434 62.300 0.011 0.000 1.055 113 V CB 0.773 32.596 31.823 -0.001 0.000 0.969 113 V HN 0.453 nan 8.190 nan 0.000 0.482 114 D N 6.220 126.629 120.400 0.016 0.000 2.424 114 D HA 0.175 4.816 4.640 0.002 0.000 0.244 114 D C -1.216 175.093 176.300 0.015 0.000 1.134 114 D CA -1.023 52.990 54.000 0.021 0.000 0.881 114 D CB 1.321 42.133 40.800 0.020 0.000 1.191 114 D HN 0.335 nan 8.370 nan 0.000 0.445 115 P HA 0.003 nan 4.420 nan 0.000 0.229 115 P C -0.188 177.117 177.300 0.008 0.000 1.160 115 P CA 0.862 63.969 63.100 0.012 0.000 0.777 115 P CB 0.483 32.191 31.700 0.013 0.000 0.814 116 D N -1.353 119.053 120.400 0.010 0.000 2.457 116 D HA 0.042 4.683 4.640 0.002 0.000 0.254 116 D C 0.240 176.543 176.300 0.006 0.000 1.097 116 D CA 0.272 54.276 54.000 0.008 0.000 0.870 116 D CB 0.428 41.234 40.800 0.009 0.000 1.253 116 D HN 0.108 nan 8.370 nan 0.000 0.500 117 E N 2.107 122.312 120.200 0.008 0.000 2.130 117 E HA 0.369 4.721 4.350 0.002 0.000 0.284 117 E C 0.230 176.829 176.600 -0.002 0.000 1.018 117 E CA 0.032 56.434 56.400 0.005 0.000 0.817 117 E CB 1.771 31.476 29.700 0.008 0.000 1.078 117 E HN 0.126 nan 8.360 nan 0.000 0.396 118 R N 0.500 120.997 120.500 -0.005 0.000 2.888 118 R HA 0.427 4.768 4.340 0.002 0.000 0.266 118 R C 0.336 176.630 176.300 -0.011 0.000 1.020 118 R CA -0.757 55.337 56.100 -0.010 0.000 0.963 118 R CB 1.427 31.721 30.300 -0.009 0.000 1.197 118 R HN 0.527 nan 8.270 nan 0.000 0.481 119 T N -1.632 112.914 114.554 -0.014 0.000 2.726 119 T HA -0.014 4.337 4.350 0.002 0.000 0.294 119 T C 1.527 176.220 174.700 -0.011 0.000 1.013 119 T CA -0.104 61.988 62.100 -0.014 0.000 0.996 119 T CB 0.805 69.663 68.868 -0.017 0.000 1.016 119 T HN 0.660 nan 8.240 nan 0.000 0.529 120 S N 0.205 115.899 115.700 -0.010 0.000 2.370 120 S HA -0.181 4.290 4.470 0.002 0.000 0.226 120 S C 2.117 176.711 174.600 -0.010 0.000 1.033 120 S CA 1.481 59.675 58.200 -0.009 0.000 1.011 120 S CB -1.796 61.398 63.200 -0.009 0.000 0.852 120 S HN 1.085 nan 8.310 nan 0.000 0.457 121 T N -1.364 113.183 114.554 -0.011 0.000 3.155 121 T HA 0.325 4.676 4.350 0.002 0.000 0.264 121 T C 1.507 176.199 174.700 -0.013 0.000 1.160 121 T CA 0.880 62.973 62.100 -0.012 0.000 1.075 121 T CB -0.974 67.886 68.868 -0.014 0.000 0.921 121 T HN 1.368 nan 8.240 nan 0.000 0.533 122 G N 1.097 109.889 108.800 -0.012 0.000 2.147 122 G HA2 -0.201 3.760 3.960 0.002 0.000 0.244 122 G HA3 -0.201 3.760 3.960 0.002 0.000 0.244 122 G C -0.002 174.889 174.900 -0.015 0.000 1.005 122 G CA 0.143 45.236 45.100 -0.012 0.000 0.713 122 G HN 0.503 nan 8.290 nan 0.000 0.515 123 M N 1.072 120.661 119.600 -0.018 0.000 2.277 123 M HA 0.355 4.836 4.480 0.002 0.000 0.350 123 M C -1.763 174.523 176.300 -0.023 0.000 1.180 123 M CA -2.555 52.732 55.300 -0.023 0.000 1.103 123 M CB 0.632 33.215 32.600 -0.027 0.000 1.577 123 M HN 0.007 nan 8.290 nan 0.000 0.459 124 P HA 0.365 nan 4.420 nan 0.000 0.271 124 P C -1.038 176.243 177.300 -0.032 0.000 1.233 124 P CA -0.169 62.916 63.100 -0.025 0.000 0.789 124 P CB 0.767 32.452 31.700 -0.026 0.000 0.951 125 L N -0.192 121.014 121.223 -0.029 0.000 2.393 125 L HA 0.400 4.741 4.340 0.002 0.000 0.260 125 L C 0.756 177.607 176.870 -0.031 0.000 1.002 125 L CA -0.903 53.913 54.840 -0.039 0.000 0.818 125 L CB 2.213 44.252 42.059 -0.034 0.000 1.369 125 L HN 0.364 nan 8.230 nan 0.000 0.412 126 T N -1.970 112.557 114.554 -0.046 0.000 2.856 126 T HA 0.233 4.584 4.350 0.002 0.000 0.306 126 T C 0.573 175.276 174.700 0.004 0.000 1.062 126 T CA -0.809 61.276 62.100 -0.025 0.000 1.083 126 T CB 0.831 69.669 68.868 -0.050 0.000 0.984 126 T HN 0.755 nan 8.240 nan 0.000 0.542 127 C N 1.803 121.124 119.300 0.034 0.000 2.425 127 C HA 0.586 5.047 4.460 0.002 0.000 0.330 127 C C 0.764 175.802 174.990 0.080 0.000 2.590 127 C CA -1.340 57.714 59.018 0.059 0.000 1.822 127 C CB -0.399 27.381 27.740 0.067 0.000 1.989 127 C HN 0.925 nan 8.230 nan 0.000 0.437 128 R N 1.245 121.809 120.500 0.106 0.000 2.755 128 R HA 0.572 4.913 4.340 0.002 0.000 0.268 128 R C -0.221 176.092 176.300 0.022 0.000 1.295 128 R CA 0.169 56.339 56.100 0.116 0.000 1.379 128 R CB 0.340 30.736 30.300 0.159 0.000 1.170 128 R HN 0.823 nan 8.270 nan 0.000 0.584 129 A N 1.823 124.644 122.820 0.002 0.000 2.306 129 A HA 0.695 5.017 4.320 0.002 0.000 0.330 129 A C -0.304 177.154 177.584 -0.210 0.000 1.146 129 A CA -0.590 51.349 52.037 -0.163 0.000 0.827 129 A CB 1.334 20.259 19.000 -0.125 0.000 1.178 129 A HN 0.327 nan 8.150 nan 0.000 0.490 130 V N 1.067 120.698 119.914 -0.472 0.000 2.638 130 V HA 0.539 4.660 4.120 0.002 0.000 0.306 130 V C -1.485 174.269 176.094 -0.568 0.000 1.052 130 V CA -0.259 61.847 62.300 -0.323 0.000 0.885 130 V CB 1.289 32.974 31.823 -0.230 0.000 0.999 130 V HN 0.700 nan 8.190 nan 0.000 0.424 131 F N 4.327 124.337 119.950 0.099 0.000 2.477 131 F HA 0.647 5.175 4.527 0.002 0.000 0.335 131 F C 0.029 175.854 175.800 0.043 0.000 1.130 131 F CA -0.669 57.370 58.000 0.065 0.000 0.948 131 F CB 1.640 40.654 39.000 0.025 0.000 1.154 131 F HN 0.245 nan 8.300 nan 0.000 0.439 132 I N 5.140 125.843 120.570 0.222 0.000 2.321 132 I HA 0.435 4.606 4.170 0.002 0.000 0.291 132 I C -0.638 175.606 176.117 0.212 0.000 0.998 132 I CA -0.497 60.949 61.300 0.242 0.000 1.227 132 I CB 1.253 39.416 38.000 0.271 0.000 1.368 132 I HN 0.438 nan 8.210 nan 0.000 0.466 133 I N 5.194 125.860 120.570 0.160 0.000 2.389 133 I HA 0.433 4.604 4.170 0.002 0.000 0.288 133 I C 0.817 176.836 176.117 -0.163 0.000 0.999 133 I CA -0.205 61.096 61.300 0.001 0.000 1.129 133 I CB 1.827 39.796 38.000 -0.051 0.000 1.288 133 I HN 0.618 nan 8.210 nan 0.000 0.444 134 G N 5.503 114.038 108.800 -0.441 0.000 2.580 134 G HA2 0.315 4.276 3.960 0.002 0.000 0.278 134 G HA3 0.315 4.276 3.960 0.002 0.000 0.278 134 G C -1.966 172.489 174.900 -0.741 0.000 1.212 134 G CA -1.102 43.338 45.100 -1.101 0.000 0.939 134 G HN 0.403 nan 8.290 nan 0.000 0.513 135 P HA -0.069 nan 4.420 nan 0.000 0.219 135 P C 1.096 178.201 177.300 -0.325 0.000 1.146 135 P CA 1.336 64.161 63.100 -0.458 0.000 0.808 135 P CB 0.146 31.625 31.700 -0.369 0.000 0.779 136 D N -1.151 119.060 120.400 -0.314 0.000 2.363 136 D HA -0.085 4.557 4.640 0.002 0.000 0.226 136 D C 0.573 176.752 176.300 -0.201 0.000 1.020 136 D CA 0.231 54.104 54.000 -0.212 0.000 0.892 136 D CB -0.530 40.176 40.800 -0.158 0.000 0.900 136 D HN -0.033 nan 8.370 nan 0.000 0.531 137 K N -0.993 119.254 120.400 -0.255 0.000 3.500 137 K HA -0.184 4.138 4.320 0.002 0.000 0.313 137 K C -0.177 176.403 176.600 -0.033 0.000 1.338 137 K CA 0.647 56.799 56.287 -0.225 0.000 0.963 137 K CB -2.041 30.207 32.500 -0.419 0.000 1.267 137 K HN 0.411 nan 8.250 nan 0.000 0.448 138 K N 0.694 121.064 120.400 -0.050 0.000 2.118 138 K HA 0.357 4.678 4.320 0.002 0.000 0.267 138 K C 0.141 176.791 176.600 0.083 0.000 0.991 138 K CA -0.883 55.428 56.287 0.041 0.000 0.916 138 K CB 0.836 33.337 32.500 0.002 0.000 1.041 138 K HN 0.004 nan 8.250 nan 0.000 0.455 139 L N 3.101 124.437 121.223 0.188 0.000 2.319 139 L HA 0.101 4.442 4.340 0.002 0.000 0.280 139 L C 0.430 177.402 176.870 0.172 0.000 1.099 139 L CA 0.580 55.560 54.840 0.234 0.000 0.828 139 L CB 0.600 42.880 42.059 0.369 0.000 1.150 139 L HN 0.508 nan 8.230 nan 0.000 0.442 140 K N 5.157 125.659 120.400 0.170 0.000 2.348 140 K HA 0.378 4.699 4.320 0.002 0.000 0.194 140 K C -0.425 176.278 176.600 0.171 0.000 1.052 140 K CA 0.297 56.686 56.287 0.169 0.000 1.004 140 K CB 0.325 32.966 32.500 0.235 0.000 0.873 140 K HN 0.637 nan 8.250 nan 0.000 0.523 141 L N 0.266 121.598 121.223 0.182 0.000 2.591 141 L HA 0.250 4.591 4.340 0.002 0.000 0.257 141 L C -1.704 175.247 176.870 0.135 0.000 0.935 141 L CA -0.302 54.621 54.840 0.139 0.000 0.873 141 L CB 2.013 44.142 42.059 0.117 0.000 1.397 141 L HN 0.102 nan 8.230 nan 0.000 0.414 142 S N 3.992 119.742 115.700 0.084 0.000 2.564 142 S HA 0.834 5.305 4.470 0.002 0.000 0.274 142 S C -0.932 173.611 174.600 -0.095 0.000 1.124 142 S CA -0.743 57.439 58.200 -0.029 0.000 0.869 142 S CB 1.961 65.212 63.200 0.085 0.000 1.105 142 S HN 0.821 nan 8.310 nan 0.000 0.472 143 I N -0.582 119.846 120.570 -0.236 0.000 2.582 143 I HA 0.678 4.849 4.170 0.002 0.000 0.292 143 I C -1.766 174.233 176.117 -0.196 0.000 1.066 143 I CA -1.377 59.816 61.300 -0.179 0.000 1.053 143 I CB 1.803 39.620 38.000 -0.305 0.000 1.241 143 I HN 0.633 nan 8.210 nan 0.000 0.421 144 L N 6.328 127.551 121.223 0.000 0.000 2.345 144 L HA 0.489 4.830 4.340 0.002 0.000 0.274 144 L C -1.322 175.696 176.870 0.247 0.000 0.999 144 L CA -0.551 54.322 54.840 0.055 0.000 0.849 144 L CB 1.057 43.150 42.059 0.057 0.000 1.220 144 L HN 0.535 nan 8.230 nan 0.000 0.422 145 Y N 3.897 124.172 120.300 -0.041 0.000 2.409 145 Y HA 0.510 5.061 4.550 0.002 0.000 0.339 145 Y C -2.003 173.895 175.900 -0.002 0.000 1.033 145 Y CA -3.151 54.934 58.100 -0.025 0.000 1.094 145 Y CB 1.589 40.028 38.460 -0.036 0.000 1.210 145 Y HN 0.348 nan 8.280 nan 0.000 0.456 146 P HA 0.135 nan 4.420 nan 0.000 0.275 146 P C 0.034 177.390 177.300 0.093 0.000 1.266 146 P CA 0.011 63.158 63.100 0.079 0.000 0.793 146 P CB 1.106 32.823 31.700 0.028 0.000 1.074 147 A N 0.652 123.515 122.820 0.072 0.000 1.972 147 A HA -0.145 4.176 4.320 0.002 0.000 0.219 147 A C 1.980 179.609 177.584 0.074 0.000 1.169 147 A CA 2.406 54.490 52.037 0.078 0.000 0.635 147 A CB -2.101 16.933 19.000 0.057 0.000 0.810 147 A HN 0.694 nan 8.150 nan 0.000 0.446 148 T N -3.657 110.927 114.554 0.051 0.000 3.007 148 T HA 0.020 4.371 4.350 0.002 0.000 0.270 148 T C 0.557 175.283 174.700 0.043 0.000 1.107 148 T CA 1.496 63.619 62.100 0.038 0.000 1.118 148 T CB -0.391 68.486 68.868 0.014 0.000 0.889 148 T HN 0.209 nan 8.240 nan 0.000 0.506 149 T N 1.971 116.561 114.554 0.060 0.000 3.068 149 T HA 0.583 4.935 4.350 0.002 0.000 0.364 149 T C 0.474 175.266 174.700 0.152 0.000 1.161 149 T CA -0.755 61.373 62.100 0.047 0.000 1.155 149 T CB 0.845 69.668 68.868 -0.075 0.000 1.060 149 T HN 0.465 nan 8.240 nan 0.000 0.513 150 G N 2.449 111.335 108.800 0.143 0.000 2.484 150 G HA2 0.294 4.255 3.960 0.002 0.000 0.235 150 G HA3 0.294 4.255 3.960 0.002 0.000 0.235 150 G C 0.177 175.199 174.900 0.204 0.000 1.282 150 G CA -0.353 44.852 45.100 0.176 0.000 0.857 150 G HN 0.573 nan 8.290 nan 0.000 0.571 151 R N 0.155 120.729 120.500 0.123 0.000 2.652 151 R HA 0.204 4.545 4.340 0.002 0.000 0.271 151 R C 0.101 176.346 176.300 -0.092 0.000 1.129 151 R CA -0.580 55.463 56.100 -0.095 0.000 1.200 151 R CB 0.423 30.333 30.300 -0.650 0.000 1.146 151 R HN 0.533 nan 8.270 nan 0.000 0.581 152 N N 1.086 119.661 118.700 -0.209 0.000 2.626 152 N HA 0.097 4.838 4.740 0.002 0.000 0.242 152 N C -0.587 174.788 175.510 -0.226 0.000 1.005 152 N CA -0.198 52.788 53.050 -0.107 0.000 0.905 152 N CB 0.390 38.870 38.487 -0.012 0.000 1.128 152 N HN 0.421 nan 8.380 nan 0.000 0.512 153 F N 0.990 120.930 119.950 -0.016 0.000 2.661 153 F HA 0.070 4.598 4.527 0.001 0.000 0.298 153 F C 2.193 177.979 175.800 -0.024 0.000 1.137 153 F CA 0.316 58.309 58.000 -0.012 0.000 1.454 153 F CB 0.267 39.270 39.000 0.004 0.000 1.103 153 F HN 0.417 nan 8.300 nan 0.000 0.577 154 S N -0.306 115.440 115.700 0.077 0.000 2.371 154 S HA -0.194 4.277 4.470 0.002 0.000 0.224 154 S C 1.984 176.570 174.600 -0.022 0.000 1.029 154 S CA 1.237 59.439 58.200 0.003 0.000 0.978 154 S CB -0.217 62.981 63.200 -0.004 0.000 0.833 154 S HN 0.347 nan 8.310 nan 0.000 0.466 155 E N 1.553 121.739 120.200 -0.024 0.000 2.118 155 E HA -0.120 4.231 4.350 0.002 0.000 0.195 155 E C 1.686 178.270 176.600 -0.026 0.000 0.992 155 E CA 1.103 57.489 56.400 -0.024 0.000 0.804 155 E CB -0.432 29.250 29.700 -0.029 0.000 0.741 155 E HN 0.516 nan 8.360 nan 0.000 0.458 156 I N 0.071 120.618 120.570 -0.040 0.000 2.179 156 I HA -0.283 3.888 4.170 0.002 0.000 0.242 156 I C 2.329 178.462 176.117 0.028 0.000 1.088 156 I CA 0.971 62.281 61.300 0.015 0.000 1.357 156 I CB -0.286 37.776 38.000 0.103 0.000 1.051 156 I HN 0.158 nan 8.210 nan 0.000 0.409 157 L N 0.055 121.251 121.223 -0.046 0.000 1.990 157 L HA -0.285 4.056 4.340 0.002 0.000 0.213 157 L C 2.795 179.616 176.870 -0.083 0.000 1.072 157 L CA 1.588 56.325 54.840 -0.171 0.000 0.755 157 L CB -0.643 41.254 42.059 -0.271 0.000 0.889 157 L HN 0.237 nan 8.230 nan 0.000 0.432 158 R N 0.261 120.740 120.500 -0.035 0.000 2.080 158 R HA -0.186 4.155 4.340 0.002 0.000 0.236 158 R C 2.282 178.666 176.300 0.140 0.000 1.137 158 R CA 2.396 58.518 56.100 0.037 0.000 0.943 158 R CB -0.371 29.947 30.300 0.030 0.000 0.846 158 R HN 0.403 nan 8.270 nan 0.000 0.431 159 V N -1.375 118.589 119.914 0.084 0.000 2.626 159 V HA -0.143 3.978 4.120 0.002 0.000 0.252 159 V C 2.186 178.296 176.094 0.027 0.000 1.067 159 V CA 1.572 63.917 62.300 0.076 0.000 1.081 159 V CB -0.596 31.257 31.823 0.051 0.000 0.686 159 V HN 0.270 nan 8.190 nan 0.000 0.468 160 I N 0.791 121.353 120.570 -0.013 0.000 2.252 160 I HA -0.154 4.017 4.170 0.002 0.000 0.245 160 I C 2.447 178.462 176.117 -0.170 0.000 1.102 160 I CA 1.867 63.091 61.300 -0.126 0.000 1.385 160 I CB -0.504 37.419 38.000 -0.128 0.000 1.064 160 I HN 0.265 nan 8.210 nan 0.000 0.414 161 D N 0.022 120.400 120.400 -0.036 0.000 2.123 161 D HA -0.194 4.447 4.640 0.002 0.000 0.196 161 D C 2.297 178.657 176.300 0.101 0.000 0.992 161 D CA 1.551 55.591 54.000 0.068 0.000 0.833 161 D CB -0.234 40.675 40.800 0.183 0.000 0.954 161 D HN 0.192 nan 8.370 nan 0.000 0.455 162 S N -0.291 115.458 115.700 0.082 0.000 2.355 162 S HA -0.069 4.402 4.470 0.002 0.000 0.222 162 S C 2.151 176.647 174.600 -0.173 0.000 1.031 162 S CA 0.577 58.630 58.200 -0.245 0.000 0.993 162 S CB -0.300 62.748 63.200 -0.254 0.000 0.859 162 S HN 0.173 nan 8.310 nan 0.000 0.453 163 L N 0.969 122.127 121.223 -0.109 0.000 2.042 163 L HA -0.157 4.184 4.340 0.002 0.000 0.210 163 L C 2.960 179.778 176.870 -0.087 0.000 1.076 163 L CA 1.604 56.415 54.840 -0.048 0.000 0.749 163 L CB -0.582 41.475 42.059 -0.003 0.000 0.893 163 L HN 0.430 nan 8.230 nan 0.000 0.432 164 Q N -0.604 119.029 119.800 -0.278 0.000 2.119 164 Q HA -0.211 4.130 4.340 0.002 0.000 0.201 164 Q C 2.232 178.201 176.000 -0.052 0.000 0.972 164 Q CA 1.162 56.821 55.803 -0.241 0.000 0.847 164 Q CB -0.158 28.330 28.738 -0.418 0.000 0.903 164 Q HN 0.333 nan 8.270 nan 0.000 0.433 165 L N 0.783 121.969 121.223 -0.061 0.000 2.017 165 L HA -0.157 4.184 4.340 0.002 0.000 0.208 165 L C 2.387 179.240 176.870 -0.029 0.000 1.073 165 L CA 2.462 57.282 54.840 -0.033 0.000 0.745 165 L CB -0.916 41.100 42.059 -0.071 0.000 0.894 165 L HN 0.296 nan 8.230 nan 0.000 0.432 166 T N -3.395 111.120 114.554 -0.064 0.000 3.085 166 T HA 0.087 4.438 4.350 0.002 0.000 0.263 166 T C 1.753 176.470 174.700 0.029 0.000 1.127 166 T CA 0.593 62.668 62.100 -0.041 0.000 1.103 166 T CB -0.587 68.230 68.868 -0.084 0.000 0.921 166 T HN 0.346 nan 8.240 nan 0.000 0.510 167 A N 1.147 124.013 122.820 0.077 0.000 2.066 167 A HA 0.060 4.382 4.320 0.002 0.000 0.218 167 A C 2.299 179.937 177.584 0.090 0.000 1.157 167 A CA 0.977 53.086 52.037 0.120 0.000 0.670 167 A CB -0.401 18.742 19.000 0.239 0.000 0.804 167 A HN 0.605 nan 8.150 nan 0.000 0.453 168 Q N -1.294 118.550 119.800 0.073 0.000 2.402 168 Q HA 0.140 4.481 4.340 0.002 0.000 0.231 168 Q C -0.291 175.744 176.000 0.058 0.000 0.888 168 Q CA 0.425 56.267 55.803 0.064 0.000 0.938 168 Q CB 0.547 29.321 28.738 0.061 0.000 1.086 168 Q HN 0.197 nan 8.270 nan 0.000 0.543 169 K N 0.522 120.962 120.400 0.066 0.000 2.435 169 K HA 0.329 4.650 4.320 0.002 0.000 0.251 169 K C -0.879 175.790 176.600 0.116 0.000 0.954 169 K CA -0.520 55.827 56.287 0.101 0.000 0.820 169 K CB 1.573 34.148 32.500 0.126 0.000 1.292 169 K HN -0.125 nan 8.250 nan 0.000 0.436 170 K N 1.244 121.767 120.400 0.204 0.000 3.006 170 K HA 0.151 4.472 4.320 0.002 0.000 0.262 170 K C 0.390 177.079 176.600 0.149 0.000 1.289 170 K CA -0.293 56.109 56.287 0.192 0.000 1.245 170 K CB -0.255 32.375 32.500 0.217 0.000 1.614 170 K HN 0.382 nan 8.250 nan 0.000 0.322 171 V N -3.096 116.833 119.914 0.026 0.000 3.126 171 V HA 0.935 5.056 4.120 0.002 0.000 0.314 171 V C -0.818 175.200 176.094 -0.127 0.000 1.138 171 V CA -1.269 60.960 62.300 -0.118 0.000 1.034 171 V CB 1.887 33.613 31.823 -0.160 0.000 1.075 171 V HN 0.182 nan 8.190 nan 0.000 0.442 172 A N 0.970 123.685 122.820 -0.175 0.000 2.475 172 A HA 0.887 5.208 4.320 0.002 0.000 0.301 172 A C -0.111 177.304 177.584 -0.282 0.000 1.059 172 A CA -0.110 51.808 52.037 -0.198 0.000 0.710 172 A CB 1.711 20.633 19.000 -0.130 0.000 1.288 172 A HN 1.771 nan 8.150 nan 0.000 0.408 173 T N 1.150 115.469 114.554 -0.392 0.000 2.806 173 T HA 0.684 5.035 4.350 0.002 0.000 0.290 173 T C -2.040 172.534 174.700 -0.211 0.000 0.966 173 T CA -1.376 60.384 62.100 -0.566 0.000 1.060 173 T CB 0.852 69.023 68.868 -1.162 0.000 0.927 173 T HN 0.479 nan 8.240 nan 0.000 0.485 174 P HA 0.346 nan 4.420 nan 0.000 0.277 174 P C -0.016 177.347 177.300 0.105 0.000 1.276 174 P CA -0.640 62.490 63.100 0.051 0.000 0.788 174 P CB 0.081 31.858 31.700 0.128 0.000 1.114 175 A N 0.707 123.582 122.820 0.092 0.000 2.587 175 A HA -0.016 4.305 4.320 0.002 0.000 0.235 175 A C 0.784 178.447 177.584 0.131 0.000 1.044 175 A CA 0.754 52.849 52.037 0.096 0.000 0.754 175 A CB -1.122 17.922 19.000 0.072 0.000 0.968 175 A HN 0.717 nan 8.150 nan 0.000 0.509 176 D N -0.770 119.705 120.400 0.126 0.000 3.070 176 D HA -0.199 4.442 4.640 0.002 0.000 0.220 176 D C -0.094 176.299 176.300 0.155 0.000 1.176 176 D CA 1.678 55.746 54.000 0.113 0.000 0.924 176 D CB -1.850 38.990 40.800 0.068 0.000 1.124 176 D HN 0.855 nan 8.370 nan 0.000 0.411 177 W N 2.017 123.320 121.300 0.005 0.000 2.343 177 W HA 0.092 4.754 4.660 0.002 0.000 0.337 177 W C 0.307 176.819 176.519 -0.012 0.000 1.320 177 W CA 0.590 57.935 57.345 0.000 0.000 1.290 177 W CB 0.510 29.971 29.460 0.002 0.000 1.206 177 W HN -0.118 nan 8.180 nan 0.000 0.565 178 Q N 6.962 126.265 119.800 -0.827 0.000 2.345 178 Q HA 0.353 4.694 4.340 0.002 0.000 0.268 178 Q C -2.189 172.842 176.000 -1.614 0.000 1.054 178 Q CA -2.334 52.861 55.803 -1.014 0.000 0.835 178 Q CB 1.150 29.593 28.738 -0.490 0.000 1.339 178 Q HN 0.288 nan 8.270 nan 0.000 0.447 179 P HA -0.065 nan 4.420 nan 0.000 0.263 179 P C 0.717 177.741 177.300 -0.460 0.000 1.168 179 P CA 1.633 64.223 63.100 -0.850 0.000 0.759 179 P CB 0.309 31.772 31.700 -0.395 0.000 0.782 180 G N 1.793 110.479 108.800 -0.189 0.000 2.258 180 G HA2 -0.197 3.764 3.960 0.002 0.000 0.233 180 G HA3 -0.197 3.764 3.960 0.002 0.000 0.233 180 G C 0.061 174.930 174.900 -0.051 0.000 1.006 180 G CA -0.171 44.877 45.100 -0.086 0.000 0.620 180 G HN 0.509 nan 8.290 nan 0.000 0.511 181 D N 1.198 121.515 120.400 -0.139 0.000 2.362 181 D HA 0.452 5.093 4.640 0.002 0.000 0.242 181 D C 1.315 177.754 176.300 0.232 0.000 1.132 181 D CA -0.151 53.846 54.000 -0.004 0.000 0.907 181 D CB 0.440 41.181 40.800 -0.098 0.000 1.195 181 D HN 0.780 nan 8.370 nan 0.000 0.429 182 R N 0.150 120.754 120.500 0.174 0.000 2.623 182 R HA 0.206 4.547 4.340 0.002 0.000 0.271 182 R C -0.648 175.816 176.300 0.273 0.000 1.043 182 R CA -0.228 55.986 56.100 0.190 0.000 1.083 182 R CB -0.119 30.248 30.300 0.112 0.000 0.974 182 R HN 0.248 nan 8.270 nan 0.000 0.436 183 C N 3.117 122.513 119.300 0.162 0.000 2.345 183 C HA 0.530 4.991 4.460 0.002 0.000 0.370 183 C C 0.122 175.089 174.990 -0.038 0.000 1.209 183 C CA -1.022 58.004 59.018 0.012 0.000 2.133 183 C CB 1.364 29.038 27.740 -0.109 0.000 2.293 183 C HN 0.769 nan 8.230 nan 0.000 0.544 184 M N 1.710 121.230 119.600 -0.133 0.000 2.233 184 M HA 0.327 4.808 4.480 0.002 0.000 0.355 184 M C -0.271 175.874 176.300 -0.260 0.000 1.191 184 M CA -0.603 54.572 55.300 -0.208 0.000 1.101 184 M CB 0.485 32.967 32.600 -0.196 0.000 1.592 184 M HN 0.353 nan 8.290 nan 0.000 0.461 185 V N 4.162 123.889 119.914 -0.311 0.000 2.521 185 V HA 0.133 4.254 4.120 0.002 0.000 0.286 185 V C 0.517 176.521 176.094 -0.150 0.000 1.034 185 V CA -0.799 61.298 62.300 -0.338 0.000 1.045 185 V CB 0.667 32.273 31.823 -0.361 0.000 0.974 185 V HN 0.729 nan 8.190 nan 0.000 0.480 186 V N 4.405 124.268 119.914 -0.086 0.000 2.740 186 V HA 0.179 4.300 4.120 0.002 0.000 0.303 186 V C -1.283 174.811 176.094 -0.000 0.000 1.054 186 V CA -0.906 61.374 62.300 -0.033 0.000 1.106 186 V CB 0.188 32.005 31.823 -0.009 0.000 0.957 186 V HN 0.714 nan 8.190 nan 0.000 0.486 187 P HA -0.015 nan 4.420 nan 0.000 0.218 187 P C 1.534 178.849 177.300 0.025 0.000 1.148 187 P CA 1.786 64.897 63.100 0.017 0.000 0.822 187 P CB -0.069 31.630 31.700 -0.002 0.000 0.784 188 G N -0.690 108.123 108.800 0.022 0.000 2.708 188 G HA2 -0.031 3.930 3.960 0.002 0.000 0.210 188 G HA3 -0.031 3.930 3.960 0.002 0.000 0.210 188 G C 0.307 175.235 174.900 0.046 0.000 1.141 188 G CA 0.045 45.162 45.100 0.029 0.000 0.788 188 G HN 0.202 nan 8.290 nan 0.000 0.531 189 V N 1.675 121.629 119.914 0.066 0.000 2.432 189 V HA 0.368 4.489 4.120 0.002 0.000 0.275 189 V C 0.657 176.799 176.094 0.079 0.000 1.043 189 V CA -0.736 61.621 62.300 0.096 0.000 0.925 189 V CB 1.201 33.135 31.823 0.185 0.000 0.985 189 V HN 0.380 nan 8.190 nan 0.000 0.466 190 S N 4.372 120.109 115.700 0.062 0.000 2.632 190 S HA 0.537 5.008 4.470 0.002 0.000 0.267 190 S C 1.350 175.984 174.600 0.058 0.000 1.276 190 S CA -0.004 58.225 58.200 0.049 0.000 0.998 190 S CB 1.602 64.822 63.200 0.033 0.000 0.953 190 S HN 0.973 nan 8.310 nan 0.000 0.547 191 A N 0.639 123.488 122.820 0.048 0.000 1.933 191 A HA -0.093 4.228 4.320 0.002 0.000 0.218 191 A C 2.088 179.698 177.584 0.042 0.000 1.175 191 A CA 1.934 54.000 52.037 0.049 0.000 0.628 191 A CB -1.308 17.714 19.000 0.037 0.000 0.814 191 A HN 0.986 nan 8.150 nan 0.000 0.444 192 E N 0.061 120.279 120.200 0.030 0.000 2.049 192 E HA -0.254 4.097 4.350 0.002 0.000 0.198 192 E C 1.997 178.604 176.600 0.012 0.000 1.007 192 E CA 1.946 58.357 56.400 0.018 0.000 0.809 192 E CB -0.267 29.441 29.700 0.013 0.000 0.749 192 E HN 0.722 nan 8.360 nan 0.000 0.450 193 E N -0.823 119.386 120.200 0.015 0.000 2.106 193 E HA -0.166 4.185 4.350 0.002 0.000 0.192 193 E C 1.890 178.480 176.600 -0.017 0.000 0.984 193 E CA 0.883 57.278 56.400 -0.008 0.000 0.806 193 E CB -0.220 29.479 29.700 -0.002 0.000 0.750 193 E HN 0.343 nan 8.360 nan 0.000 0.458 194 A N 1.294 124.148 122.820 0.056 0.000 1.972 194 A HA -0.183 4.138 4.320 0.002 0.000 0.219 194 A C 2.033 179.663 177.584 0.077 0.000 1.169 194 A CA 1.300 53.417 52.037 0.134 0.000 0.635 194 A CB -0.352 18.769 19.000 0.201 0.000 0.810 194 A HN 0.124 nan 8.150 nan 0.000 0.446 195 K N -1.380 119.044 120.400 0.041 0.000 2.103 195 K HA -0.137 4.184 4.320 0.002 0.000 0.207 195 K C 1.977 178.576 176.600 -0.003 0.000 1.048 195 K CA 1.801 58.103 56.287 0.025 0.000 0.930 195 K CB -0.152 32.357 32.500 0.015 0.000 0.716 195 K HN 0.491 nan 8.250 nan 0.000 0.444 196 T N 0.327 114.858 114.554 -0.038 0.000 3.004 196 T HA 0.015 4.366 4.350 0.002 0.000 0.243 196 T C 1.529 176.144 174.700 -0.141 0.000 1.020 196 T CA 0.189 62.248 62.100 -0.069 0.000 1.145 196 T CB 0.092 68.920 68.868 -0.066 0.000 0.876 196 T HN -0.001 nan 8.240 nan 0.000 0.449 197 L N 0.299 121.363 121.223 -0.265 0.000 2.131 197 L HA 0.324 4.665 4.340 0.002 0.000 0.206 197 L C -0.339 176.080 176.870 -0.752 0.000 1.087 197 L CA 1.507 55.989 54.840 -0.597 0.000 0.767 197 L CB -0.040 41.526 42.059 -0.822 0.000 0.917 197 L HN 0.190 nan 8.230 nan 0.000 0.441 198 F N -0.049 119.910 119.950 0.015 0.000 2.550 198 F HA 0.399 4.927 4.527 0.002 0.000 0.348 198 F C -1.596 174.216 175.800 0.021 0.000 1.219 198 F CA -2.305 55.707 58.000 0.020 0.000 1.203 198 F CB 0.155 39.168 39.000 0.023 0.000 1.436 198 F HN -0.082 nan 8.300 nan 0.000 0.541 199 P HA -0.124 nan 4.420 nan 0.000 0.220 199 P C 0.494 177.850 177.300 0.093 0.000 1.148 199 P CA 1.320 64.471 63.100 0.084 0.000 0.803 199 P CB 0.425 32.154 31.700 0.049 0.000 0.782 200 N N -0.823 117.947 118.700 0.116 0.000 2.235 200 N HA 0.093 4.835 4.740 0.002 0.000 0.209 200 N C 0.776 176.342 175.510 0.095 0.000 1.122 200 N CA -0.173 52.931 53.050 0.090 0.000 0.845 200 N CB -0.063 38.471 38.487 0.078 0.000 1.004 200 N HN 0.271 nan 8.380 nan 0.000 0.499 201 M N 1.287 120.961 119.600 0.124 0.000 2.251 201 M HA -0.038 4.444 4.480 0.002 0.000 0.343 201 M C 0.161 176.507 176.300 0.077 0.000 1.245 201 M CA 0.876 56.234 55.300 0.097 0.000 1.061 201 M CB 0.664 33.336 32.600 0.120 0.000 1.723 201 M HN -0.043 nan 8.290 nan 0.000 0.449 202 E N 4.485 124.738 120.200 0.088 0.000 2.176 202 E HA 0.400 4.751 4.350 0.002 0.000 0.267 202 E C -1.846 174.812 176.600 0.097 0.000 0.893 202 E CA -0.677 55.780 56.400 0.094 0.000 0.761 202 E CB 1.690 31.453 29.700 0.105 0.000 1.133 202 E HN 0.578 nan 8.360 nan 0.000 0.409 203 V N 5.331 125.274 119.914 0.049 0.000 2.383 203 V HA 0.269 4.391 4.120 0.002 0.000 0.275 203 V C 0.346 176.448 176.094 0.013 0.000 1.036 203 V CA -0.602 61.702 62.300 0.006 0.000 0.889 203 V CB 1.268 33.081 31.823 -0.016 0.000 0.985 203 V HN 0.471 nan 8.190 nan 0.000 0.459 204 K N 3.948 124.350 120.400 0.003 0.000 2.211 204 K HA 0.638 4.959 4.320 0.002 0.000 0.275 204 K C 0.033 176.596 176.600 -0.062 0.000 1.024 204 K CA -0.389 55.910 56.287 0.020 0.000 0.887 204 K CB 1.581 34.160 32.500 0.132 0.000 1.084 204 K HN 0.810 nan 8.250 nan 0.000 0.463 205 A N 3.571 126.367 122.820 -0.040 0.000 2.488 205 A HA 0.305 4.626 4.320 0.002 0.000 0.249 205 A C -0.063 177.481 177.584 -0.066 0.000 1.083 205 A CA -0.402 51.602 52.037 -0.055 0.000 0.768 205 A CB 0.110 19.094 19.000 -0.027 0.000 1.017 205 A HN 0.563 nan 8.150 nan 0.000 0.496 206 V N 0.517 120.377 119.914 -0.091 0.000 2.914 206 V HA 0.597 4.719 4.120 0.002 0.000 0.314 206 V C -2.140 173.939 176.094 -0.025 0.000 1.084 206 V CA -1.786 60.472 62.300 -0.070 0.000 0.963 206 V CB 1.306 33.045 31.823 -0.140 0.000 1.025 206 V HN 0.591 nan 8.190 nan 0.000 0.432 207 P HA -0.163 nan 4.420 nan 0.000 0.217 207 P C 1.798 179.112 177.300 0.023 0.000 1.148 207 P CA 2.206 65.313 63.100 0.013 0.000 0.834 207 P CB 0.070 31.782 31.700 0.020 0.000 0.783 208 S N -1.705 114.020 115.700 0.042 0.000 2.481 208 S HA 0.076 4.547 4.470 0.002 0.000 0.231 208 S C 1.802 176.430 174.600 0.046 0.000 0.996 208 S CA 0.832 59.068 58.200 0.058 0.000 0.942 208 S CB -1.423 61.843 63.200 0.111 0.000 0.768 208 S HN 0.324 nan 8.310 nan 0.000 0.520 209 G N 0.884 109.697 108.800 0.021 0.000 2.155 209 G HA2 -0.284 3.677 3.960 0.002 0.000 0.257 209 G HA3 -0.284 3.677 3.960 0.002 0.000 0.257 209 G C -0.009 174.901 174.900 0.015 0.000 0.983 209 G CA 0.544 45.648 45.100 0.008 0.000 0.676 209 G HN 0.626 nan 8.290 nan 0.000 0.528 210 K N -0.244 120.183 120.400 0.045 0.000 2.098 210 K HA 0.529 4.850 4.320 0.002 0.000 0.257 210 K C 1.006 177.599 176.600 -0.011 0.000 0.999 210 K CA 0.061 56.404 56.287 0.094 0.000 0.924 210 K CB 1.226 33.896 32.500 0.284 0.000 1.028 210 K HN 0.247 nan 8.250 nan 0.000 0.466 211 G N 1.838 110.646 108.800 0.013 0.000 4.486 211 G HA2 0.081 4.042 3.960 0.002 0.000 0.306 211 G HA3 0.081 4.042 3.960 0.002 0.000 0.306 211 G C 0.279 175.141 174.900 -0.062 0.000 1.331 211 G CA -0.296 44.760 45.100 -0.073 0.000 1.113 211 G HN 0.719 nan 8.290 nan 0.000 0.594 212 Y N -1.594 118.681 120.300 -0.042 0.000 2.523 212 Y HA 0.402 4.953 4.550 0.002 0.000 0.279 212 Y C 0.912 176.747 175.900 -0.108 0.000 1.139 212 Y CA -0.921 57.141 58.100 -0.063 0.000 1.296 212 Y CB 0.265 38.691 38.460 -0.055 0.000 1.045 212 Y HN 0.089 nan 8.280 nan 0.000 0.538 213 L N 3.643 124.562 121.223 -0.507 0.000 2.399 213 L HA 0.340 4.681 4.340 0.002 0.000 0.257 213 L C -0.695 175.952 176.870 -0.372 0.000 1.236 213 L CA -0.399 54.172 54.840 -0.450 0.000 1.144 213 L CB -0.655 41.087 42.059 -0.528 0.000 1.379 213 L HN 0.168 nan 8.230 nan 0.000 0.414 214 R N 3.597 123.893 120.500 -0.339 0.000 2.388 214 R HA 0.367 4.708 4.340 0.002 0.000 0.314 214 R C -1.331 174.792 176.300 -0.295 0.000 0.959 214 R CA -0.643 55.318 56.100 -0.233 0.000 0.851 214 R CB 1.250 31.473 30.300 -0.127 0.000 1.168 214 R HN 0.253 nan 8.270 nan 0.000 0.472 215 Y N 0.545 120.796 120.300 -0.081 0.000 2.352 215 Y HA 0.403 4.954 4.550 0.002 0.000 0.326 215 Y C 0.938 176.776 175.900 -0.103 0.000 1.166 215 Y CA -0.200 57.851 58.100 -0.082 0.000 1.182 215 Y CB 2.215 40.649 38.460 -0.043 0.000 1.216 215 Y HN 0.374 nan 8.280 nan 0.000 0.474 216 T N 3.410 117.995 114.554 0.051 0.000 2.900 216 T HA 0.487 4.839 4.350 0.002 0.000 0.303 216 T C -2.979 171.752 174.700 0.052 0.000 1.142 216 T CA -2.475 59.626 62.100 0.002 0.000 1.007 216 T CB 1.373 70.131 68.868 -0.183 0.000 1.156 216 T HN 0.209 nan 8.240 nan 0.000 0.490 217 P HA 0.064 nan 4.420 nan 0.000 0.266 217 P C -0.822 176.540 177.300 0.104 0.000 1.193 217 P CA 0.050 63.201 63.100 0.085 0.000 0.770 217 P CB 0.222 31.971 31.700 0.080 0.000 0.836 218 Q N 4.131 124.008 119.800 0.129 0.000 2.274 218 Q HA 0.085 4.426 4.340 0.002 0.000 0.280 218 Q C -1.774 174.307 176.000 0.135 0.000 1.047 218 Q CA -1.282 54.614 55.803 0.154 0.000 0.907 218 Q CB -0.297 28.574 28.738 0.221 0.000 1.171 218 Q HN 0.314 nan 8.270 nan 0.000 0.381 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.190 63.100 0.150 0.000 0.800 219 P CB 0.000 31.808 31.700 0.181 0.000 0.726