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 1vou_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKYRPYTPSR RQMTTADFSG LTKKRPEKAL TEALPKTGGR NNRGRITSRF DATA SEQUENCE IGGGHKRLYR IIDFKRRDKS GVNAKVAAIE YDPNRSARIA LLHYADGEKR DATA SEQUENCE YILAPEGLTV GATVNAGPEA EPKLGNALPL RFVPVGAVVH ALELVPGKGA DATA SEQUENCE QLARSAGTSV QVQGKESDYV IVRLPSGELR RVHSECYATI GAVGNAEHKN DATA SEQUENCE IVLGKAGRSR WLGRKPHQRG SAMNPVDHPH GGGEGRTGAG RVPVTPWGKP DATA SEQUENCE TKGLKTRRKR KTSDRFIVTR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.525 176.600 -0.125 0.000 0.988 4 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 4 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 5 K N -0.176 120.127 120.400 -0.162 0.000 2.830 5 K HA 0.242 4.562 4.320 0.000 0.000 0.248 5 K C -0.313 176.095 176.600 -0.319 0.000 2.020 5 K CA -0.268 55.830 56.287 -0.315 0.000 1.136 5 K CB 0.116 32.294 32.500 -0.537 0.000 2.323 5 K HN -0.041 nan 8.250 nan 0.000 0.385 6 Y N 2.472 122.777 120.300 0.008 0.000 2.220 6 Y HA 0.159 4.709 4.550 0.000 0.000 0.347 6 Y C 0.393 176.300 175.900 0.012 0.000 1.311 6 Y CA -0.055 58.054 58.100 0.014 0.000 1.593 6 Y CB 0.237 38.712 38.460 0.025 0.000 1.419 6 Y HN -0.075 nan 8.280 nan 0.000 0.614 7 R N 1.905 122.542 120.500 0.228 0.000 2.216 7 R HA 0.234 4.574 4.340 0.000 0.000 0.332 7 R C -2.069 174.278 176.300 0.078 0.000 1.056 7 R CA -1.075 55.094 56.100 0.114 0.000 0.901 7 R CB 0.399 30.751 30.300 0.087 0.000 1.039 7 R HN 0.502 nan 8.270 nan 0.000 0.456 8 P HA -0.003 nan 4.420 nan 0.000 0.493 8 P C -1.093 176.270 177.300 0.105 0.000 0.671 8 P CA -0.142 63.007 63.100 0.081 0.000 2.306 8 P CB 0.137 31.882 31.700 0.075 0.000 1.089 9 Y N 2.040 122.329 120.300 -0.019 0.000 2.691 9 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 9 Y C -0.148 175.750 175.900 -0.003 0.000 1.148 9 Y CA -0.206 57.887 58.100 -0.012 0.000 1.430 9 Y CB -0.293 38.153 38.460 -0.023 0.000 1.303 9 Y HN -0.138 nan 8.280 nan 0.000 0.499 10 T N 7.134 121.690 114.554 0.004 0.000 2.738 10 T HA 0.306 4.656 4.350 0.000 0.000 0.298 10 T C -2.092 172.583 174.700 -0.043 0.000 0.962 10 T CA -2.257 59.868 62.100 0.043 0.000 0.972 10 T CB 0.890 69.798 68.868 0.066 0.000 0.928 10 T HN 0.398 nan 8.240 nan 0.000 0.474 11 P HA 0.052 nan 4.420 nan 0.000 0.278 11 P C -0.002 177.305 177.300 0.012 0.000 1.366 11 P CA 0.179 63.284 63.100 0.008 0.000 0.750 11 P CB -0.274 31.481 31.700 0.092 0.000 1.271 12 S N 1.053 116.768 115.700 0.026 0.000 3.806 12 S HA 0.041 4.511 4.470 0.000 0.000 0.218 12 S C 0.523 175.167 174.600 0.073 0.000 1.146 12 S CA -0.012 58.245 58.200 0.096 0.000 1.030 12 S CB -0.903 62.363 63.200 0.110 0.000 1.617 12 S HN 0.224 nan 8.310 nan 0.000 0.487 13 R N 2.098 122.631 120.500 0.055 0.000 2.404 13 R HA 0.074 4.414 4.340 0.000 0.000 0.315 13 R C 0.652 177.005 176.300 0.089 0.000 1.032 13 R CA -0.071 56.051 56.100 0.037 0.000 0.992 13 R CB 0.208 30.516 30.300 0.014 0.000 0.959 13 R HN 0.366 nan 8.270 nan 0.000 0.428 14 R N 3.727 124.265 120.500 0.063 0.000 3.641 14 R HA -0.108 4.232 4.340 0.000 0.000 0.189 14 R C -0.533 175.809 176.300 0.070 0.000 1.706 14 R CA 0.348 56.494 56.100 0.077 0.000 1.311 14 R CB -0.203 30.112 30.300 0.024 0.000 1.330 14 R HN 0.549 nan 8.270 nan 0.000 0.727 15 Q N 2.480 122.341 119.800 0.101 0.000 2.422 15 Q HA -0.239 4.101 4.340 0.000 0.000 0.313 15 Q C -1.091 174.927 176.000 0.029 0.000 1.308 15 Q CA 0.894 56.737 55.803 0.066 0.000 0.841 15 Q CB -0.254 28.522 28.738 0.063 0.000 0.948 15 Q HN 0.740 nan 8.270 nan 0.000 0.307 16 M N 0.866 120.474 119.600 0.014 0.000 3.003 16 M HA 0.265 4.745 4.480 0.000 0.000 0.148 16 M C 0.095 176.392 176.300 -0.005 0.000 1.643 16 M CA 0.521 55.823 55.300 0.003 0.000 1.598 16 M CB 0.831 33.431 32.600 -0.001 0.000 0.778 16 M HN 0.422 nan 8.290 nan 0.000 0.556 17 T N 1.405 115.951 114.554 -0.013 0.000 3.187 17 T HA 0.237 4.587 4.350 0.000 0.000 0.328 17 T C -0.390 174.293 174.700 -0.029 0.000 0.951 17 T CA 0.036 62.125 62.100 -0.019 0.000 1.049 17 T CB 0.767 69.626 68.868 -0.016 0.000 1.015 17 T HN 0.715 nan 8.240 nan 0.000 0.461 18 T N -0.440 114.092 114.554 -0.036 0.000 4.040 18 T HA -0.194 4.156 4.350 0.000 0.000 0.341 18 T C 0.180 174.843 174.700 -0.061 0.000 0.758 18 T CA 0.935 63.005 62.100 -0.050 0.000 1.893 18 T CB -2.043 66.796 68.868 -0.048 0.000 1.886 18 T HN 1.614 nan 8.240 nan 0.000 0.833 19 A N -0.070 122.713 122.820 -0.062 0.000 2.969 19 A HA 0.611 4.931 4.320 0.000 0.000 0.303 19 A C -0.074 177.460 177.584 -0.082 0.000 1.198 19 A CA -0.489 51.506 52.037 -0.071 0.000 0.819 19 A CB 0.726 19.701 19.000 -0.042 0.000 1.385 19 A HN 0.432 nan 8.150 nan 0.000 0.479 20 D N 0.449 120.754 120.400 -0.159 0.000 2.181 20 D HA 0.338 4.978 4.640 0.000 0.000 0.262 20 D C 0.608 176.797 176.300 -0.185 0.000 1.222 20 D CA 0.398 54.269 54.000 -0.215 0.000 0.993 20 D CB 0.030 40.523 40.800 -0.512 0.000 1.160 20 D HN 0.560 nan 8.370 nan 0.000 0.528 21 F N -0.279 119.665 119.950 -0.009 0.000 2.604 21 F HA 0.283 4.810 4.527 0.000 0.000 0.337 21 F C 0.649 176.450 175.800 0.002 0.000 1.294 21 F CA -0.720 57.276 58.000 -0.008 0.000 1.066 21 F CB -1.233 37.763 39.000 -0.007 0.000 1.391 21 F HN -0.157 nan 8.300 nan 0.000 0.652 22 S N 1.838 117.557 115.700 0.031 0.000 2.329 22 S HA 0.705 5.175 4.470 0.000 0.000 0.234 22 S C 0.667 175.323 174.600 0.093 0.000 1.288 22 S CA -0.107 58.106 58.200 0.022 0.000 0.988 22 S CB 0.048 63.259 63.200 0.018 0.000 0.924 22 S HN 1.198 nan 8.310 nan 0.000 0.479 23 G N 0.057 108.915 108.800 0.096 0.000 2.348 23 G HA2 0.404 4.364 3.960 0.000 0.000 0.196 23 G HA3 0.404 4.364 3.960 0.000 0.000 0.196 23 G C -1.296 173.715 174.900 0.185 0.000 2.862 23 G CA -0.727 44.456 45.100 0.138 0.000 0.802 23 G HN 0.397 nan 8.290 nan 0.000 0.500 24 L N 0.850 122.202 121.223 0.215 0.000 2.654 24 L HA 0.772 5.112 4.340 0.000 0.000 0.257 24 L C 1.302 178.264 176.870 0.155 0.000 1.093 24 L CA -0.261 54.755 54.840 0.293 0.000 0.903 24 L CB 1.957 44.108 42.059 0.154 0.000 1.520 24 L HN 1.360 nan 8.230 nan 0.000 0.402 25 T N -1.723 112.895 114.554 0.107 0.000 0.566 25 T HA -0.308 4.042 4.350 0.000 0.000 0.771 25 T C -0.069 174.480 174.700 -0.251 0.000 0.991 25 T CA 1.553 63.593 62.100 -0.099 0.000 4.057 25 T CB -0.335 68.467 68.868 -0.111 0.000 2.293 25 T HN 1.034 nan 8.240 nan 0.000 0.398 26 K N -0.863 119.431 120.400 -0.176 0.000 2.780 26 K HA 0.284 4.604 4.320 0.000 0.000 0.285 26 K C 1.290 177.832 176.600 -0.098 0.000 2.287 26 K CA -0.231 55.974 56.287 -0.136 0.000 1.226 26 K CB -0.195 32.218 32.500 -0.145 0.000 2.852 26 K HN 0.394 nan 8.250 nan 0.000 0.573 27 K N 1.085 121.445 120.400 -0.068 0.000 2.431 27 K HA 0.159 4.479 4.320 0.000 0.000 0.213 27 K C -0.580 176.005 176.600 -0.027 0.000 1.258 27 K CA 0.822 57.080 56.287 -0.050 0.000 0.845 27 K CB 0.381 32.865 32.500 -0.026 0.000 1.498 27 K HN 0.584 nan 8.250 nan 0.000 0.451 28 R N 1.077 121.585 120.500 0.013 0.000 1.235 28 R HA -0.097 4.243 4.340 0.000 0.000 0.398 28 R C -2.393 173.936 176.300 0.049 0.000 1.356 28 R CA 0.706 56.843 56.100 0.061 0.000 1.398 28 R CB -1.643 28.730 30.300 0.121 0.000 3.821 28 R HN 0.116 nan 8.270 nan 0.000 0.466 29 P HA -0.033 nan 4.420 nan 0.000 0.245 29 P C -0.548 176.784 177.300 0.054 0.000 1.206 29 P CA 0.566 63.691 63.100 0.043 0.000 0.781 29 P CB 0.188 31.910 31.700 0.038 0.000 0.994 30 E N 0.593 120.849 120.200 0.092 0.000 6.993 30 E HA -0.143 4.207 4.350 0.000 0.000 0.276 30 E C -0.574 176.069 176.600 0.072 0.000 1.113 30 E CA 0.555 57.024 56.400 0.115 0.000 1.400 30 E CB -0.474 29.276 29.700 0.082 0.000 0.936 30 E HN 0.240 nan 8.360 nan 0.000 0.285 31 K N 2.225 122.659 120.400 0.057 0.000 2.095 31 K HA 0.585 4.905 4.320 0.000 0.000 0.252 31 K C 1.025 177.639 176.600 0.023 0.000 0.977 31 K CA 0.339 56.636 56.287 0.017 0.000 0.900 31 K CB 1.149 33.633 32.500 -0.026 0.000 1.060 31 K HN 0.390 nan 8.250 nan 0.000 0.449 32 A N 3.435 126.266 122.820 0.017 0.000 1.830 32 A HA 0.003 4.323 4.320 0.000 0.000 0.214 32 A C 0.530 178.131 177.584 0.029 0.000 1.218 32 A CA 1.572 53.624 52.037 0.024 0.000 0.628 32 A CB -0.484 18.527 19.000 0.018 0.000 0.860 32 A HN 0.628 nan 8.150 nan 0.000 0.454 33 L N -4.011 117.224 121.223 0.020 0.000 2.672 33 L HA 0.401 4.741 4.340 0.000 0.000 0.256 33 L C -0.992 175.888 176.870 0.017 0.000 0.946 33 L CA -0.611 54.249 54.840 0.034 0.000 0.889 33 L CB 0.406 42.497 42.059 0.054 0.000 1.441 33 L HN 0.180 nan 8.230 nan 0.000 0.418 34 T N 1.056 115.627 114.554 0.027 0.000 2.905 34 T HA 0.040 4.390 4.350 0.000 0.000 0.299 34 T C 1.235 175.932 174.700 -0.006 0.000 1.024 34 T CA 0.175 62.281 62.100 0.010 0.000 1.151 34 T CB 1.045 69.943 68.868 0.050 0.000 0.987 34 T HN 0.671 nan 8.240 nan 0.000 0.535 35 E N 1.462 121.653 120.200 -0.015 0.000 2.085 35 E HA 0.117 4.467 4.350 0.000 0.000 0.194 35 E C 0.935 177.527 176.600 -0.013 0.000 0.994 35 E CA 1.389 57.781 56.400 -0.014 0.000 0.801 35 E CB 0.042 29.730 29.700 -0.020 0.000 0.743 35 E HN 0.816 nan 8.360 nan 0.000 0.453 36 A N -1.013 121.803 122.820 -0.007 0.000 2.493 36 A HA 0.664 4.984 4.320 0.000 0.000 0.300 36 A C -1.634 175.946 177.584 -0.008 0.000 1.152 36 A CA -0.614 51.415 52.037 -0.014 0.000 0.643 36 A CB 0.710 19.709 19.000 -0.003 0.000 1.316 36 A HN 0.258 nan 8.150 nan 0.000 0.469 37 L N -3.530 117.676 121.223 -0.027 0.000 2.399 37 L HA 0.445 4.785 4.340 0.000 0.000 0.266 37 L C -2.844 174.000 176.870 -0.043 0.000 1.516 37 L CA -1.264 53.549 54.840 -0.044 0.000 0.715 37 L CB 0.087 42.071 42.059 -0.126 0.000 0.933 37 L HN 0.260 nan 8.230 nan 0.000 0.524 38 P HA -0.111 nan 4.420 nan 0.000 0.269 38 P C 0.455 177.747 177.300 -0.013 0.000 1.153 38 P CA 0.940 64.041 63.100 0.002 0.000 0.754 38 P CB 0.513 32.236 31.700 0.037 0.000 0.758 39 K N 0.188 120.585 120.400 -0.005 0.000 10.611 39 K HA -0.368 3.952 4.320 0.000 0.000 0.501 39 K C 1.131 177.715 176.600 -0.027 0.000 0.444 39 K CA 2.633 58.914 56.287 -0.009 0.000 1.786 39 K CB -2.712 29.792 32.500 0.006 0.000 0.803 39 K HN 0.886 nan 8.250 nan 0.000 1.210 40 T N -3.450 111.082 114.554 -0.036 0.000 0.543 40 T HA -0.209 4.141 4.350 0.000 0.000 0.774 40 T C 1.034 175.711 174.700 -0.038 0.000 0.992 40 T CA 2.016 64.087 62.100 -0.049 0.000 4.076 40 T CB -1.473 67.353 68.868 -0.071 0.000 2.302 40 T HN 1.393 nan 8.240 nan 0.000 0.398 41 G N -0.484 108.291 108.800 -0.042 0.000 4.426 41 G HA2 0.643 4.603 3.960 0.000 0.000 0.182 41 G HA3 0.643 4.603 3.960 0.000 0.000 0.182 41 G C 0.780 175.658 174.900 -0.036 0.000 1.373 41 G CA 1.011 46.090 45.100 -0.034 0.000 0.879 41 G HN 2.484 nan 8.290 nan 0.000 0.294 42 G N -0.302 108.478 108.800 -0.034 0.000 2.566 42 G HA2 0.633 4.593 3.960 0.000 0.000 0.138 42 G HA3 0.633 4.593 3.960 0.000 0.000 0.138 42 G C -0.631 174.251 174.900 -0.030 0.000 1.133 42 G CA 0.962 46.041 45.100 -0.035 0.000 1.037 42 G HN 1.511 nan 8.290 nan 0.000 0.491 43 R N -2.204 118.277 120.500 -0.030 0.000 4.167 43 R HA 0.545 4.885 4.340 0.000 0.000 0.251 43 R C 1.007 177.292 176.300 -0.025 0.000 0.942 43 R CA 0.425 56.509 56.100 -0.026 0.000 0.731 43 R CB -0.862 29.423 30.300 -0.026 0.000 1.870 43 R HN 1.193 nan 8.270 nan 0.000 0.379 44 N N -0.346 118.340 118.700 -0.023 0.000 3.453 44 N HA -0.303 4.437 4.740 0.000 0.000 0.211 44 N C -0.762 174.737 175.510 -0.017 0.000 0.161 44 N CA 2.648 55.686 53.050 -0.019 0.000 3.223 44 N CB -1.042 37.430 38.487 -0.025 0.000 1.140 44 N HN 0.705 nan 8.380 nan 0.000 0.327 45 N N -0.437 118.250 118.700 -0.021 0.000 2.380 45 N HA 0.674 5.414 4.740 0.000 0.000 0.290 45 N C -0.945 174.555 175.510 -0.018 0.000 1.236 45 N CA -0.589 52.449 53.050 -0.020 0.000 0.780 45 N CB 2.290 40.760 38.487 -0.028 0.000 1.438 45 N HN 0.338 nan 8.380 nan 0.000 0.491 46 R N -0.774 119.718 120.500 -0.015 0.000 2.687 46 R HA 0.478 4.818 4.340 0.000 0.000 0.265 46 R C -1.342 174.953 176.300 -0.008 0.000 1.048 46 R CA 0.164 56.257 56.100 -0.012 0.000 0.884 46 R CB 1.455 31.750 30.300 -0.009 0.000 1.258 46 R HN 0.725 nan 8.270 nan 0.000 0.469 47 G N 2.679 111.474 108.800 -0.008 0.000 2.341 47 G HA2 -0.218 3.742 3.960 0.000 0.000 0.278 47 G HA3 -0.218 3.742 3.960 0.000 0.000 0.278 47 G C -0.112 174.783 174.900 -0.007 0.000 1.111 47 G CA 0.550 45.647 45.100 -0.006 0.000 0.982 47 G HN 0.782 nan 8.290 nan 0.000 0.502 48 R N -2.618 117.876 120.500 -0.009 0.000 4.010 48 R HA -0.252 4.088 4.340 0.000 0.000 0.409 48 R C 1.484 177.776 176.300 -0.014 0.000 1.120 48 R CA 2.407 58.501 56.100 -0.011 0.000 1.244 48 R CB -1.641 28.655 30.300 -0.008 0.000 1.799 48 R HN 0.677 nan 8.270 nan 0.000 0.559 49 I N -3.156 117.406 120.570 -0.015 0.000 3.731 49 I HA 0.395 4.565 4.170 0.000 0.000 0.154 49 I C 1.799 177.899 176.117 -0.028 0.000 0.485 49 I CA 0.682 61.970 61.300 -0.020 0.000 2.951 49 I CB -0.313 37.680 38.000 -0.012 0.000 1.410 49 I HN 0.169 nan 8.210 nan 0.000 0.506 50 T N -2.881 111.655 114.554 -0.029 0.000 3.601 50 T HA 0.235 4.585 4.350 0.000 0.000 0.242 50 T C -0.047 174.640 174.700 -0.021 0.000 0.958 50 T CA 0.518 62.596 62.100 -0.037 0.000 1.120 50 T CB 0.260 69.085 68.868 -0.071 0.000 1.154 50 T HN 0.402 nan 8.240 nan 0.000 0.375 51 S N 1.273 116.965 115.700 -0.014 0.000 3.089 51 S HA 0.114 4.584 4.470 0.000 0.000 0.857 51 S C -0.729 173.879 174.600 0.013 0.000 1.012 51 S CA -0.056 58.148 58.200 0.007 0.000 1.286 51 S CB -0.620 62.586 63.200 0.011 0.000 0.913 51 S HN 1.103 nan 8.310 nan 0.000 0.247 52 R N -0.610 119.907 120.500 0.028 0.000 1.430 52 R HA -0.155 4.185 4.340 0.000 0.000 0.404 52 R C -0.630 175.728 176.300 0.097 0.000 1.314 52 R CA 1.112 57.230 56.100 0.030 0.000 1.171 52 R CB -1.138 29.158 30.300 -0.007 0.000 3.410 52 R HN 0.638 nan 8.270 nan 0.000 0.488 53 F N 5.185 125.066 119.950 -0.116 0.000 2.701 53 F HA 0.431 4.958 4.527 0.000 0.000 0.315 53 F C -0.448 175.132 175.800 -0.367 0.000 1.277 53 F CA -0.890 57.036 58.000 -0.122 0.000 1.180 53 F CB 0.524 39.511 39.000 -0.023 0.000 1.273 53 F HN 0.250 nan 8.300 nan 0.000 0.532 54 I N 1.942 122.218 120.570 -0.490 0.000 2.627 54 I HA 0.391 4.561 4.170 0.000 0.000 0.288 54 I C 0.290 176.081 176.117 -0.544 0.000 1.202 54 I CA -0.342 60.309 61.300 -1.081 0.000 1.050 54 I CB 0.954 38.652 38.000 -0.504 0.000 1.264 54 I HN 0.449 nan 8.210 nan 0.000 0.429 55 G N 3.883 112.433 108.800 -0.418 0.000 2.916 55 G HA2 0.311 4.271 3.960 0.000 0.000 0.533 55 G HA3 0.311 4.271 3.960 0.000 0.000 0.533 55 G C 0.218 175.122 174.900 0.007 0.000 1.516 55 G CA 0.198 45.279 45.100 -0.031 0.000 0.944 55 G HN 2.011 nan 8.290 nan 0.000 0.555 56 G N -0.958 107.856 108.800 0.023 0.000 2.720 56 G HA2 0.511 4.471 3.960 0.000 0.000 0.207 56 G HA3 0.511 4.471 3.960 0.000 0.000 0.207 56 G C 1.104 175.998 174.900 -0.010 0.000 1.068 56 G CA 0.700 45.805 45.100 0.008 0.000 1.077 56 G HN 2.228 nan 8.290 nan 0.000 0.597 57 G N 0.165 108.964 108.800 -0.002 0.000 2.820 57 G HA2 0.399 4.359 3.960 0.000 0.000 0.158 57 G HA3 0.399 4.359 3.960 0.000 0.000 0.158 57 G C 0.809 175.714 174.900 0.008 0.000 1.715 57 G CA 1.119 46.209 45.100 -0.018 0.000 1.057 57 G HN 0.725 nan 8.290 nan 0.000 0.525 58 H N -0.228 118.814 119.070 -0.047 0.000 2.343 58 H HA 0.317 4.873 4.556 0.000 0.000 0.322 58 H C 0.450 175.788 175.328 0.017 0.000 1.194 58 H CA 0.109 56.145 56.048 -0.019 0.000 1.780 58 H CB -0.258 29.518 29.762 0.023 0.000 1.521 58 H HN 0.117 nan 8.280 nan 0.000 0.638 59 K N 2.230 122.652 120.400 0.036 0.000 2.477 59 K HA -0.053 4.267 4.320 0.000 0.000 0.275 59 K C 0.388 176.985 176.600 -0.004 0.000 1.054 59 K CA 0.337 56.619 56.287 -0.008 0.000 1.135 59 K CB -0.004 32.525 32.500 0.047 0.000 0.854 59 K HN 0.397 nan 8.250 nan 0.000 0.484 60 R N 3.468 123.968 120.500 0.001 0.000 2.944 60 R HA 0.528 4.868 4.340 0.000 0.000 0.233 60 R C 0.421 176.783 176.300 0.104 0.000 1.346 60 R CA -0.675 55.436 56.100 0.019 0.000 1.082 60 R CB -0.206 30.075 30.300 -0.032 0.000 1.434 60 R HN 0.505 nan 8.270 nan 0.000 0.510 61 L N -1.781 119.473 121.223 0.052 0.000 6.328 61 L HA -0.493 3.847 4.340 0.000 0.000 0.053 61 L C 0.868 177.826 176.870 0.145 0.000 2.032 61 L CA 1.898 56.763 54.840 0.042 0.000 1.701 61 L CB -1.561 40.472 42.059 -0.043 0.000 2.706 61 L HN 0.891 nan 8.230 nan 0.000 1.012 62 Y N -1.916 118.347 120.300 -0.062 0.000 3.035 62 Y HA -0.377 4.173 4.550 0.000 0.000 0.474 62 Y C 2.367 178.196 175.900 -0.118 0.000 1.222 62 Y CA 2.202 60.265 58.100 -0.061 0.000 2.575 62 Y CB -1.154 37.285 38.460 -0.034 0.000 0.874 62 Y HN 0.394 nan 8.280 nan 0.000 0.516 63 R N 0.930 121.430 120.500 -0.001 0.000 2.115 63 R HA -0.045 4.295 4.340 0.000 0.000 0.239 63 R C 0.958 177.034 176.300 -0.374 0.000 1.133 63 R CA 1.860 57.871 56.100 -0.148 0.000 0.935 63 R CB -0.574 29.655 30.300 -0.119 0.000 0.853 63 R HN 0.536 nan 8.270 nan 0.000 0.433 64 I N -0.587 119.797 120.570 -0.311 0.000 9.182 64 I HA -0.294 3.876 4.170 0.000 0.000 0.126 64 I C 0.468 176.309 176.117 -0.460 0.000 1.859 64 I CA 0.145 61.223 61.300 -0.371 0.000 2.053 64 I CB -0.614 37.128 38.000 -0.430 0.000 3.954 64 I HN 0.182 nan 8.210 nan 0.000 0.174 65 I N 0.188 120.524 120.570 -0.389 0.000 3.494 65 I HA 0.351 4.521 4.170 0.000 0.000 0.266 65 I C 0.669 176.501 176.117 -0.475 0.000 1.264 65 I CA 0.339 61.317 61.300 -0.536 0.000 1.230 65 I CB 0.152 37.661 38.000 -0.818 0.000 1.420 65 I HN 0.659 nan 8.210 nan 0.000 0.675 66 D N 0.760 120.849 120.400 -0.520 0.000 3.404 66 D HA 0.162 4.802 4.640 0.000 0.000 0.329 66 D C -0.919 175.309 176.300 -0.121 0.000 1.421 66 D CA -0.386 53.503 54.000 -0.185 0.000 0.742 66 D CB -0.145 40.596 40.800 -0.099 0.000 1.290 66 D HN 0.289 nan 8.370 nan 0.000 0.600 67 F N 1.869 121.852 119.950 0.054 0.000 2.569 67 F HA 0.090 4.617 4.527 0.000 0.000 0.395 67 F C 1.951 177.800 175.800 0.082 0.000 1.028 67 F CA 0.314 58.348 58.000 0.057 0.000 1.158 67 F CB 0.561 39.585 39.000 0.040 0.000 1.023 67 F HN -0.162 nan 8.300 nan 0.000 0.547 68 K N 3.156 123.733 120.400 0.296 0.000 1.996 68 K HA 0.107 4.427 4.320 0.000 0.000 0.216 68 K C 0.252 176.994 176.600 0.238 0.000 1.022 68 K CA 0.512 56.968 56.287 0.283 0.000 1.007 68 K CB 0.052 32.791 32.500 0.398 0.000 0.946 68 K HN 0.285 nan 8.250 nan 0.000 0.447 69 R N 1.485 122.149 120.500 0.273 0.000 2.352 69 R HA 0.216 4.556 4.340 0.000 0.000 0.304 69 R C 0.496 176.759 176.300 -0.061 0.000 1.104 69 R CA -0.245 55.857 56.100 0.003 0.000 0.991 69 R CB 1.324 31.505 30.300 -0.198 0.000 1.140 69 R HN 0.257 nan 8.270 nan 0.000 0.540 70 R N 0.908 121.405 120.500 -0.005 0.000 2.223 70 R HA 0.106 4.446 4.340 0.000 0.000 0.198 70 R C -0.674 175.591 176.300 -0.059 0.000 0.984 70 R CA 0.952 57.041 56.100 -0.019 0.000 1.018 70 R CB 0.566 30.847 30.300 -0.031 0.000 0.945 70 R HN 0.625 nan 8.270 nan 0.000 0.479 71 D N -2.057 118.303 120.400 -0.068 0.000 2.643 71 D HA 0.348 4.988 4.640 0.000 0.000 0.283 71 D C -0.285 175.977 176.300 -0.064 0.000 1.242 71 D CA -0.643 53.319 54.000 -0.063 0.000 0.863 71 D CB 1.801 42.574 40.800 -0.046 0.000 1.382 71 D HN -0.313 nan 8.370 nan 0.000 0.444 72 K N -1.337 119.036 120.400 -0.045 0.000 3.026 72 K HA 0.278 4.598 4.320 0.000 0.000 0.287 72 K C 0.101 176.697 176.600 -0.007 0.000 2.775 72 K CA 0.383 56.659 56.287 -0.018 0.000 1.542 72 K CB -0.375 32.099 32.500 -0.043 0.000 3.003 72 K HN 0.289 nan 8.250 nan 0.000 0.353 73 S N -0.816 114.870 115.700 -0.023 0.000 3.017 73 S HA -0.142 4.328 4.470 0.000 0.000 0.283 73 S C 0.130 174.728 174.600 -0.003 0.000 1.304 73 S CA 1.843 60.033 58.200 -0.016 0.000 1.224 73 S CB -0.995 62.197 63.200 -0.014 0.000 1.480 73 S HN 1.075 nan 8.310 nan 0.000 0.698 74 G N -1.294 107.512 108.800 0.009 0.000 2.141 74 G HA2 0.356 4.316 3.960 0.000 0.000 0.177 74 G HA3 0.356 4.316 3.960 0.000 0.000 0.177 74 G C -0.146 174.778 174.900 0.040 0.000 1.510 74 G CA 0.093 45.202 45.100 0.015 0.000 1.082 74 G HN 1.179 nan 8.290 nan 0.000 0.622 75 V N -0.725 119.220 119.914 0.050 0.000 3.103 75 V HA 0.529 4.649 4.120 0.000 0.000 0.229 75 V C 0.887 176.973 176.094 -0.013 0.000 1.304 75 V CA 0.955 63.313 62.300 0.096 0.000 1.298 75 V CB -0.415 31.586 31.823 0.297 0.000 1.093 75 V HN 1.466 nan 8.190 nan 0.000 0.489 76 N N 0.638 119.281 118.700 -0.095 0.000 2.385 76 N HA -0.088 4.652 4.740 0.000 0.000 0.290 76 N C -0.144 175.169 175.510 -0.328 0.000 1.440 76 N CA 0.273 53.228 53.050 -0.159 0.000 0.633 76 N CB -0.598 37.837 38.487 -0.088 0.000 0.927 76 N HN 1.091 nan 8.380 nan 0.000 0.496 77 A N 3.415 125.947 122.820 -0.480 0.000 3.521 77 A HA 0.752 5.072 4.320 0.000 0.000 0.181 77 A C 0.863 178.273 177.584 -0.290 0.000 1.386 77 A CA 0.597 52.237 52.037 -0.662 0.000 0.873 77 A CB 0.679 19.003 19.000 -1.127 0.000 1.634 77 A HN 0.726 nan 8.150 nan 0.000 0.551 78 K N -2.278 118.014 120.400 -0.180 0.000 2.948 78 K HA 0.278 4.598 4.320 0.000 0.000 0.182 78 K C -0.387 176.224 176.600 0.018 0.000 1.750 78 K CA 0.884 57.117 56.287 -0.090 0.000 1.390 78 K CB -0.551 31.859 32.500 -0.149 0.000 1.986 78 K HN 1.372 nan 8.250 nan 0.000 0.628 79 V N 1.498 121.522 119.914 0.185 0.000 3.553 79 V HA -0.074 4.046 4.120 0.000 0.000 0.508 79 V C 0.538 176.785 176.094 0.254 0.000 0.682 79 V CA 0.799 63.247 62.300 0.247 0.000 2.060 79 V CB -1.177 30.699 31.823 0.087 0.000 2.485 79 V HN 0.946 nan 8.190 nan 0.000 0.510 80 A N 2.779 125.764 122.820 0.275 0.000 1.691 80 A HA 0.909 5.229 4.320 0.000 0.000 0.137 80 A C 0.792 178.441 177.584 0.109 0.000 1.444 80 A CA 1.282 53.436 52.037 0.195 0.000 1.955 80 A CB -0.342 18.835 19.000 0.295 0.000 1.909 80 A HN 2.605 nan 8.150 nan 0.000 1.201 81 A N -0.199 122.677 122.820 0.093 0.000 2.262 81 A HA 0.738 5.058 4.320 0.000 0.000 0.273 81 A C 0.073 177.640 177.584 -0.028 0.000 1.202 81 A CA 0.690 52.735 52.037 0.014 0.000 0.811 81 A CB 0.089 19.082 19.000 -0.012 0.000 1.159 81 A HN 1.498 nan 8.150 nan 0.000 0.505 82 I N -2.491 118.065 120.570 -0.023 0.000 2.961 82 I HA 0.436 4.606 4.170 0.000 0.000 0.303 82 I C -1.957 174.156 176.117 -0.005 0.000 1.505 82 I CA -0.314 60.975 61.300 -0.018 0.000 0.964 82 I CB 1.876 39.885 38.000 0.016 0.000 1.348 82 I HN 0.660 nan 8.210 nan 0.000 0.508 83 E N 4.308 124.502 120.200 -0.010 0.000 2.349 83 E HA 0.199 4.549 4.350 0.000 0.000 0.290 83 E C -1.823 174.713 176.600 -0.108 0.000 0.901 83 E CA -0.467 55.886 56.400 -0.077 0.000 0.800 83 E CB 1.436 31.043 29.700 -0.156 0.000 1.303 83 E HN 0.486 nan 8.360 nan 0.000 0.397 84 Y N 1.964 122.301 120.300 0.062 0.000 2.497 84 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 84 Y C 0.475 176.422 175.900 0.079 0.000 1.199 84 Y CA 0.314 58.455 58.100 0.069 0.000 1.425 84 Y CB 0.735 39.227 38.460 0.053 0.000 1.291 84 Y HN 0.499 nan 8.280 nan 0.000 0.562 85 D N 0.200 120.607 120.400 0.013 0.000 1.948 85 D HA 0.093 4.733 4.640 0.000 0.000 0.376 85 D C -2.592 173.739 176.300 0.051 0.000 1.209 85 D CA 0.422 54.417 54.000 -0.007 0.000 1.207 85 D CB -0.336 40.483 40.800 0.031 0.000 1.980 85 D HN 0.535 nan 8.370 nan 0.000 0.471 86 P HA -0.036 nan 4.420 nan 0.000 0.271 86 P C 0.169 177.483 177.300 0.025 0.000 1.212 86 P CA 0.345 63.452 63.100 0.012 0.000 0.788 86 P CB 0.610 32.297 31.700 -0.022 0.000 0.865 87 N N -0.071 118.637 118.700 0.014 0.000 2.133 87 N HA -0.192 4.548 4.740 0.000 0.000 0.193 87 N C 0.563 176.079 175.510 0.010 0.000 1.012 87 N CA 1.586 54.643 53.050 0.011 0.000 0.871 87 N CB -0.367 38.121 38.487 0.001 0.000 1.011 87 N HN 0.376 nan 8.380 nan 0.000 0.435 88 R N -0.256 120.248 120.500 0.008 0.000 2.486 88 R HA 0.355 4.695 4.340 0.000 0.000 0.286 88 R C -0.391 175.927 176.300 0.030 0.000 0.999 88 R CA -0.337 55.768 56.100 0.007 0.000 0.993 88 R CB 1.133 31.429 30.300 -0.008 0.000 1.084 88 R HN -0.077 nan 8.270 nan 0.000 0.487 89 S N 1.594 117.305 115.700 0.017 0.000 2.457 89 S HA 0.355 4.825 4.470 0.000 0.000 0.294 89 S C 0.284 174.920 174.600 0.060 0.000 1.201 89 S CA 0.247 58.476 58.200 0.048 0.000 1.112 89 S CB 0.667 63.858 63.200 -0.016 0.000 1.018 89 S HN 0.715 nan 8.310 nan 0.000 0.511 90 A N 3.514 126.408 122.820 0.122 0.000 2.654 90 A HA 0.513 4.833 4.320 0.000 0.000 0.203 90 A C 0.425 178.109 177.584 0.167 0.000 1.306 90 A CA -0.087 52.031 52.037 0.135 0.000 1.041 90 A CB -0.001 19.056 19.000 0.094 0.000 1.217 90 A HN 0.713 nan 8.150 nan 0.000 0.510 91 R N -1.701 118.913 120.500 0.192 0.000 3.868 91 R HA -0.168 4.172 4.340 0.000 0.000 0.476 91 R C -0.017 176.373 176.300 0.150 0.000 0.241 91 R CA 1.626 57.840 56.100 0.191 0.000 1.496 91 R CB -1.160 29.233 30.300 0.155 0.000 1.052 91 R HN 0.933 nan 8.270 nan 0.000 0.541 92 I N -0.417 120.234 120.570 0.134 0.000 3.679 92 I HA 0.366 4.536 4.170 0.000 0.000 0.370 92 I C -0.132 176.072 176.117 0.145 0.000 1.123 92 I CA 0.859 62.255 61.300 0.160 0.000 1.034 92 I CB -0.029 38.097 38.000 0.210 0.000 2.718 92 I HN 1.177 nan 8.210 nan 0.000 0.830 93 A N 0.571 123.435 122.820 0.073 0.000 6.215 93 A HA -0.179 4.141 4.320 0.000 0.000 0.239 93 A C 0.130 177.687 177.584 -0.045 0.000 2.274 93 A CA 0.760 52.809 52.037 0.019 0.000 0.700 93 A CB -1.043 17.974 19.000 0.028 0.000 0.946 93 A HN 0.531 nan 8.150 nan 0.000 0.354 94 L N -1.025 120.136 121.223 -0.104 0.000 4.478 94 L HA 0.213 4.553 4.340 0.000 0.000 0.444 94 L C 0.907 177.613 176.870 -0.274 0.000 1.013 94 L CA 1.257 55.966 54.840 -0.218 0.000 1.688 94 L CB -0.765 41.172 42.059 -0.203 0.000 1.834 94 L HN 2.025 nan 8.230 nan 0.000 0.629 95 L N -1.187 119.943 121.223 -0.156 0.000 5.895 95 L HA -0.330 4.010 4.340 0.000 0.000 0.253 95 L C 0.204 176.963 176.870 -0.185 0.000 1.232 95 L CA 1.729 56.536 54.840 -0.055 0.000 1.483 95 L CB -1.293 40.786 42.059 0.032 0.000 2.199 95 L HN 0.397 nan 8.230 nan 0.000 0.895 96 H N -1.977 117.207 119.070 0.190 0.000 5.342 96 H HA 0.301 4.857 4.556 0.000 0.000 0.087 96 H C -0.146 175.361 175.328 0.299 0.000 1.318 96 H CA 0.552 56.694 56.048 0.156 0.000 0.325 96 H CB -0.157 29.638 29.762 0.055 0.000 1.669 96 H HN 0.696 nan 8.280 nan 0.000 0.097 97 Y N -0.616 119.778 120.300 0.156 0.000 2.855 97 Y HA -0.051 4.499 4.550 0.000 0.000 0.414 97 Y C 0.183 176.116 175.900 0.054 0.000 1.503 97 Y CA 0.937 59.077 58.100 0.066 0.000 1.572 97 Y CB -1.120 37.368 38.460 0.047 0.000 1.659 97 Y HN 0.707 nan 8.280 nan 0.000 0.429 98 A N 0.323 123.289 122.820 0.243 0.000 2.392 98 A HA 0.588 4.908 4.320 0.000 0.000 0.289 98 A C -0.687 176.957 177.584 0.100 0.000 1.309 98 A CA 0.178 52.289 52.037 0.124 0.000 0.920 98 A CB -0.002 19.045 19.000 0.078 0.000 1.395 98 A HN 0.644 nan 8.150 nan 0.000 0.511 99 D N -0.183 120.262 120.400 0.075 0.000 2.315 99 D HA 0.386 5.026 4.640 0.000 0.000 0.272 99 D C 1.474 177.783 176.300 0.015 0.000 1.238 99 D CA 1.204 55.232 54.000 0.045 0.000 1.160 99 D CB 0.488 41.318 40.800 0.051 0.000 1.780 99 D HN 0.755 nan 8.370 nan 0.000 0.484 100 G N -0.485 108.313 108.800 -0.004 0.000 3.584 100 G HA2 0.174 4.134 3.960 0.000 0.000 0.152 100 G HA3 0.174 4.134 3.960 0.000 0.000 0.152 100 G C -0.068 174.821 174.900 -0.018 0.000 1.298 100 G CA -0.220 44.873 45.100 -0.011 0.000 0.935 100 G HN 0.052 nan 8.290 nan 0.000 0.516 101 E N 0.141 120.319 120.200 -0.037 0.000 3.099 101 E HA 0.704 5.054 4.350 0.000 0.000 0.259 101 E C 0.625 177.189 176.600 -0.060 0.000 1.274 101 E CA -0.144 56.238 56.400 -0.030 0.000 1.111 101 E CB 1.074 30.767 29.700 -0.012 0.000 1.327 101 E HN 0.133 nan 8.360 nan 0.000 0.652 102 K N -0.598 119.772 120.400 -0.050 0.000 2.524 102 K HA 0.373 4.693 4.320 0.000 0.000 0.210 102 K C -0.912 175.645 176.600 -0.072 0.000 1.340 102 K CA -0.288 55.949 56.287 -0.083 0.000 0.880 102 K CB 0.317 32.761 32.500 -0.093 0.000 1.616 102 K HN 0.197 nan 8.250 nan 0.000 0.457 103 R N 0.293 120.806 120.500 0.021 0.000 1.884 103 R HA -0.156 4.184 4.340 0.000 0.000 0.377 103 R C -0.289 176.063 176.300 0.087 0.000 1.211 103 R CA 0.129 56.290 56.100 0.102 0.000 1.026 103 R CB -2.230 28.123 30.300 0.089 0.000 3.052 103 R HN 0.272 nan 8.270 nan 0.000 0.489 104 Y N 1.928 122.209 120.300 -0.032 0.000 2.265 104 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 104 Y C 1.992 177.891 175.900 -0.001 0.000 1.222 104 Y CA 2.214 60.297 58.100 -0.029 0.000 1.226 104 Y CB 0.071 38.502 38.460 -0.048 0.000 0.968 104 Y HN 0.630 nan 8.280 nan 0.000 0.540 105 I N -1.730 118.928 120.570 0.147 0.000 9.243 105 I HA -0.332 3.838 4.170 0.000 0.000 0.126 105 I C -0.356 175.838 176.117 0.129 0.000 1.860 105 I CA 0.020 61.394 61.300 0.123 0.000 2.054 105 I CB -0.518 37.541 38.000 0.098 0.000 3.964 105 I HN -0.099 nan 8.210 nan 0.000 0.174 106 L N 2.704 123.998 121.223 0.117 0.000 2.492 106 L HA 0.807 5.147 4.340 0.000 0.000 0.263 106 L C 0.369 177.264 176.870 0.042 0.000 1.062 106 L CA -0.291 54.618 54.840 0.115 0.000 0.817 106 L CB 1.060 43.213 42.059 0.158 0.000 1.441 106 L HN 0.844 nan 8.230 nan 0.000 0.493 107 A N 0.456 123.243 122.820 -0.056 0.000 2.530 107 A HA 0.660 4.980 4.320 0.000 0.000 0.279 107 A C -2.398 175.017 177.584 -0.281 0.000 1.109 107 A CA -0.875 51.089 52.037 -0.121 0.000 0.763 107 A CB 1.111 20.072 19.000 -0.066 0.000 1.257 107 A HN 0.460 nan 8.150 nan 0.000 0.424 108 P HA 0.050 nan 4.420 nan 0.000 0.211 108 P C 0.310 177.531 177.300 -0.132 0.000 1.158 108 P CA 0.576 63.580 63.100 -0.159 0.000 0.704 108 P CB 0.299 31.965 31.700 -0.057 0.000 0.618 109 E N -0.849 119.315 120.200 -0.060 0.000 2.239 109 E HA 0.504 4.854 4.350 0.000 0.000 0.261 109 E C -0.061 176.525 176.600 -0.022 0.000 1.016 109 E CA -0.890 55.490 56.400 -0.033 0.000 0.882 109 E CB 0.343 30.036 29.700 -0.012 0.000 1.190 109 E HN 0.249 nan 8.360 nan 0.000 0.415 110 G N 0.989 109.784 108.800 -0.009 0.000 2.544 110 G HA2 0.460 4.420 3.960 0.000 0.000 0.242 110 G HA3 0.460 4.420 3.960 0.000 0.000 0.242 110 G C -1.043 173.859 174.900 0.004 0.000 1.247 110 G CA -0.109 44.991 45.100 -0.000 0.000 0.840 110 G HN 0.296 nan 8.290 nan 0.000 0.578 111 L N 0.107 121.335 121.223 0.008 0.000 2.393 111 L HA 0.471 4.811 4.340 0.000 0.000 0.260 111 L C 1.027 177.906 176.870 0.014 0.000 1.002 111 L CA -0.637 54.210 54.840 0.011 0.000 0.818 111 L CB 2.092 44.158 42.059 0.011 0.000 1.369 111 L HN 0.629 nan 8.230 nan 0.000 0.412 112 T N -0.245 114.317 114.554 0.013 0.000 3.311 112 T HA 0.164 4.514 4.350 0.000 0.000 0.202 112 T C 0.103 174.813 174.700 0.016 0.000 0.880 112 T CA 0.437 62.545 62.100 0.013 0.000 2.029 112 T CB 0.104 68.978 68.868 0.009 0.000 1.693 112 T HN 0.269 nan 8.240 nan 0.000 0.438 113 V N 1.275 121.196 119.914 0.011 0.000 2.383 113 V HA 0.711 4.831 4.120 0.000 0.000 0.261 113 V C 0.496 176.590 176.094 0.000 0.000 0.987 113 V CA -0.054 62.252 62.300 0.009 0.000 0.853 113 V CB 0.227 32.053 31.823 0.005 0.000 1.095 113 V HN 0.911 nan 8.190 nan 0.000 0.461 114 G N 1.186 109.987 108.800 0.001 0.000 3.307 114 G HA2 0.684 4.644 3.960 0.000 0.000 0.147 114 G HA3 0.684 4.644 3.960 0.000 0.000 0.147 114 G C 0.238 175.132 174.900 -0.011 0.000 1.183 114 G CA 0.586 45.681 45.100 -0.008 0.000 1.485 114 G HN 1.560 nan 8.290 nan 0.000 0.726 115 A N -2.130 120.685 122.820 -0.008 0.000 6.359 115 A HA 0.161 4.481 4.320 0.000 0.000 0.256 115 A C 1.030 178.599 177.584 -0.025 0.000 2.122 115 A CA 2.304 54.334 52.037 -0.011 0.000 0.707 115 A CB -1.477 17.521 19.000 -0.002 0.000 1.048 115 A HN 1.883 nan 8.150 nan 0.000 0.373 116 T N -2.743 111.792 114.554 -0.032 0.000 3.661 116 T HA 0.465 4.815 4.350 0.000 0.000 0.243 116 T C 0.389 175.046 174.700 -0.071 0.000 0.931 116 T CA 1.078 63.149 62.100 -0.048 0.000 1.115 116 T CB -0.694 68.153 68.868 -0.036 0.000 1.115 116 T HN 2.483 nan 8.240 nan 0.000 0.378 117 V N 2.485 122.366 119.914 -0.056 0.000 3.576 117 V HA -0.167 3.953 4.120 0.000 0.000 0.511 117 V C 0.509 176.548 176.094 -0.091 0.000 0.682 117 V CA 0.889 63.147 62.300 -0.070 0.000 2.064 117 V CB -0.717 31.047 31.823 -0.099 0.000 2.487 117 V HN 0.847 nan 8.190 nan 0.000 0.511 118 N N 1.114 119.775 118.700 -0.065 0.000 2.072 118 N HA 0.363 5.103 4.740 0.000 0.000 0.246 118 N C 1.063 176.557 175.510 -0.026 0.000 1.215 118 N CA 0.784 53.800 53.050 -0.056 0.000 0.799 118 N CB 0.774 39.238 38.487 -0.038 0.000 1.407 118 N HN 2.139 nan 8.380 nan 0.000 0.489 119 A N 0.243 123.059 122.820 -0.008 0.000 2.829 119 A HA -0.129 4.191 4.320 0.000 0.000 0.267 119 A C 0.450 178.011 177.584 -0.038 0.000 1.370 119 A CA 1.313 53.354 52.037 0.007 0.000 0.900 119 A CB -2.202 16.847 19.000 0.082 0.000 1.044 119 A HN 0.448 nan 8.150 nan 0.000 0.691 120 G N -0.693 108.079 108.800 -0.047 0.000 2.370 120 G HA2 0.568 4.528 3.960 0.000 0.000 0.317 120 G HA3 0.568 4.528 3.960 0.000 0.000 0.317 120 G C -2.478 172.365 174.900 -0.096 0.000 1.162 120 G CA -1.589 43.472 45.100 -0.065 0.000 0.922 120 G HN 0.123 nan 8.290 nan 0.000 0.454 121 P HA -0.046 nan 4.420 nan 0.000 0.249 121 P C -0.313 176.944 177.300 -0.071 0.000 1.140 121 P CA 0.985 63.960 63.100 -0.209 0.000 0.803 121 P CB 0.110 31.717 31.700 -0.155 0.000 0.745 122 E N 1.128 121.303 120.200 -0.041 0.000 7.199 122 E HA -0.163 4.187 4.350 0.000 0.000 0.263 122 E C 0.071 176.683 176.600 0.019 0.000 1.009 122 E CA 1.133 57.576 56.400 0.071 0.000 1.473 122 E CB -1.401 28.371 29.700 0.121 0.000 0.927 122 E HN 0.499 nan 8.360 nan 0.000 0.276 123 A N 2.982 125.812 122.820 0.016 0.000 1.663 123 A HA 0.424 4.744 4.320 0.000 0.000 0.152 123 A C -0.952 176.638 177.584 0.009 0.000 1.634 123 A CA 0.463 52.501 52.037 0.002 0.000 1.780 123 A CB 0.386 19.375 19.000 -0.018 0.000 1.649 123 A HN 0.389 nan 8.150 nan 0.000 1.147 124 E N 0.094 120.299 120.200 0.008 0.000 2.272 124 E HA 0.615 4.965 4.350 0.000 0.000 0.269 124 E C -2.608 174.005 176.600 0.021 0.000 0.877 124 E CA -1.738 54.669 56.400 0.012 0.000 0.755 124 E CB 0.881 30.581 29.700 0.000 0.000 1.192 124 E HN 0.086 nan 8.360 nan 0.000 0.422 125 P HA -0.161 nan 4.420 nan 0.000 0.216 125 P C 0.418 177.734 177.300 0.027 0.000 1.150 125 P CA 1.184 64.302 63.100 0.030 0.000 0.843 125 P CB 0.258 31.973 31.700 0.025 0.000 0.787 126 K N -0.312 120.100 120.400 0.019 0.000 2.353 126 K HA 0.044 4.364 4.320 0.000 0.000 0.191 126 K C 0.747 177.358 176.600 0.018 0.000 1.102 126 K CA 0.490 56.787 56.287 0.016 0.000 1.131 126 K CB -1.235 31.270 32.500 0.009 0.000 1.566 126 K HN -0.008 nan 8.250 nan 0.000 0.490 127 L N -0.413 120.818 121.223 0.013 0.000 2.290 127 L HA 0.574 4.914 4.340 0.000 0.000 0.284 127 L C 0.530 177.409 176.870 0.016 0.000 1.078 127 L CA -0.120 54.730 54.840 0.017 0.000 0.815 127 L CB 0.845 42.912 42.059 0.013 0.000 1.162 127 L HN 0.513 nan 8.230 nan 0.000 0.435 128 G N 1.630 110.446 108.800 0.027 0.000 2.827 128 G HA2 0.552 4.512 3.960 0.000 0.000 0.296 128 G HA3 0.552 4.512 3.960 0.000 0.000 0.296 128 G C -0.548 174.378 174.900 0.044 0.000 1.362 128 G CA -0.496 44.618 45.100 0.023 0.000 0.809 128 G HN 0.498 nan 8.290 nan 0.000 0.522 129 N N -0.744 117.976 118.700 0.033 0.000 3.379 129 N HA 0.273 5.013 4.740 0.000 0.000 0.197 129 N C 0.576 176.098 175.510 0.020 0.000 1.350 129 N CA 0.434 53.521 53.050 0.061 0.000 1.140 129 N CB 0.114 38.657 38.487 0.094 0.000 1.164 129 N HN 0.683 nan 8.380 nan 0.000 0.627 130 A N 1.909 124.681 122.820 -0.080 0.000 2.362 130 A HA 0.623 4.943 4.320 0.000 0.000 0.276 130 A C -0.019 177.420 177.584 -0.241 0.000 1.153 130 A CA -0.058 51.828 52.037 -0.251 0.000 0.813 130 A CB -0.465 18.363 19.000 -0.287 0.000 1.081 130 A HN 0.494 nan 8.150 nan 0.000 0.507 131 L N 0.223 121.275 121.223 -0.286 0.000 2.789 131 L HA 0.563 4.903 4.340 0.000 0.000 0.254 131 L C -3.249 173.430 176.870 -0.319 0.000 0.952 131 L CA -1.827 52.781 54.840 -0.387 0.000 0.942 131 L CB 0.862 42.580 42.059 -0.568 0.000 1.502 131 L HN 0.378 nan 8.230 nan 0.000 0.425 132 P HA 0.151 nan 4.420 nan 0.000 0.272 132 P C -1.175 176.233 177.300 0.180 0.000 1.243 132 P CA -0.271 62.831 63.100 0.004 0.000 0.803 132 P CB 0.374 32.181 31.700 0.177 0.000 0.974 133 L N 2.680 124.069 121.223 0.276 0.000 2.353 133 L HA 0.333 4.673 4.340 0.000 0.000 0.270 133 L C 0.600 177.646 176.870 0.293 0.000 1.003 133 L CA 0.369 55.398 54.840 0.315 0.000 0.862 133 L CB 0.625 42.818 42.059 0.222 0.000 1.221 133 L HN 0.489 nan 8.230 nan 0.000 0.430 134 R N 2.458 123.157 120.500 0.331 0.000 2.170 134 R HA 0.062 4.402 4.340 0.000 0.000 0.153 134 R C -0.270 176.053 176.300 0.038 0.000 0.724 134 R CA -0.042 56.131 56.100 0.121 0.000 1.379 134 R CB -0.026 30.244 30.300 -0.050 0.000 1.439 134 R HN 0.272 nan 8.270 nan 0.000 0.456 135 F N 2.783 122.772 119.950 0.064 0.000 2.677 135 F HA 0.147 4.674 4.527 0.000 0.000 0.358 135 F C 0.903 176.737 175.800 0.056 0.000 1.266 135 F CA -0.082 57.950 58.000 0.054 0.000 1.262 135 F CB 0.278 39.308 39.000 0.050 0.000 1.684 135 F HN -0.264 nan 8.300 nan 0.000 0.671 136 V N 0.237 120.233 119.914 0.138 0.000 2.666 136 V HA 0.299 4.419 4.120 0.000 0.000 0.261 136 V C -2.233 173.899 176.094 0.063 0.000 0.892 136 V CA -1.202 61.163 62.300 0.108 0.000 0.937 136 V CB 0.769 32.653 31.823 0.103 0.000 1.063 136 V HN 0.164 nan 8.190 nan 0.000 0.494 137 P HA -0.007 nan 4.420 nan 0.000 0.215 137 P C 1.561 178.881 177.300 0.033 0.000 1.157 137 P CA 1.946 65.065 63.100 0.033 0.000 0.856 137 P CB 0.375 32.093 31.700 0.030 0.000 0.786 138 V N -5.330 114.609 119.914 0.041 0.000 2.911 138 V HA 0.500 4.620 4.120 0.000 0.000 0.237 138 V C 1.299 177.416 176.094 0.038 0.000 1.156 138 V CA 0.488 62.809 62.300 0.035 0.000 1.180 138 V CB -1.360 30.483 31.823 0.033 0.000 0.932 138 V HN 0.217 nan 8.190 nan 0.000 0.483 139 G N 1.288 110.118 108.800 0.049 0.000 2.326 139 G HA2 0.060 4.020 3.960 0.000 0.000 0.286 139 G HA3 0.060 4.020 3.960 0.000 0.000 0.286 139 G C 0.339 175.265 174.900 0.043 0.000 1.096 139 G CA 0.547 45.677 45.100 0.051 0.000 1.003 139 G HN 1.397 nan 8.290 nan 0.000 0.503 140 A N -0.449 122.398 122.820 0.045 0.000 2.311 140 A HA 0.783 5.103 4.320 0.000 0.000 0.269 140 A C 1.623 179.234 177.584 0.045 0.000 1.514 140 A CA 0.381 52.442 52.037 0.040 0.000 0.827 140 A CB -0.464 18.559 19.000 0.038 0.000 1.358 140 A HN 2.051 nan 8.150 nan 0.000 0.549 141 V N -0.740 119.202 119.914 0.046 0.000 2.625 141 V HA 0.241 4.361 4.120 0.000 0.000 0.305 141 V C 1.173 177.311 176.094 0.073 0.000 1.055 141 V CA 0.477 62.812 62.300 0.059 0.000 1.209 141 V CB -0.986 30.872 31.823 0.058 0.000 0.877 141 V HN 0.990 nan 8.190 nan 0.000 0.489 142 V N 0.809 120.774 119.914 0.085 0.000 2.607 142 V HA 0.233 4.353 4.120 0.000 0.000 0.228 142 V C 1.422 177.613 176.094 0.162 0.000 1.106 142 V CA 0.954 63.310 62.300 0.093 0.000 1.141 142 V CB -1.241 30.617 31.823 0.059 0.000 0.808 142 V HN 1.217 nan 8.190 nan 0.000 0.501 143 H N 1.263 120.341 119.070 0.014 0.000 2.819 143 H HA -0.181 4.375 4.556 0.000 0.000 0.315 143 H C 0.367 175.702 175.328 0.012 0.000 1.242 143 H CA 1.036 57.092 56.048 0.013 0.000 1.157 143 H CB -1.197 28.578 29.762 0.021 0.000 1.451 143 H HN 1.194 nan 8.280 nan 0.000 0.430 144 A N 0.456 123.316 122.820 0.067 0.000 2.353 144 A HA 0.206 4.526 4.320 0.000 0.000 0.211 144 A C 0.737 178.294 177.584 -0.045 0.000 2.295 144 A CA 0.002 52.062 52.037 0.038 0.000 1.379 144 A CB -0.252 18.804 19.000 0.093 0.000 0.809 144 A HN 0.144 nan 8.150 nan 0.000 0.491 145 L N 0.960 122.152 121.223 -0.052 0.000 2.517 145 L HA 0.355 4.695 4.340 0.000 0.000 0.294 145 L C 0.564 177.360 176.870 -0.123 0.000 1.264 145 L CA 0.862 55.654 54.840 -0.080 0.000 0.839 145 L CB -0.003 42.023 42.059 -0.055 0.000 1.098 145 L HN 0.617 nan 8.230 nan 0.000 0.525 146 E N 1.202 121.315 120.200 -0.145 0.000 2.431 146 E HA 0.466 4.816 4.350 0.000 0.000 0.287 146 E C -1.348 175.181 176.600 -0.119 0.000 1.032 146 E CA -0.692 55.618 56.400 -0.151 0.000 0.839 146 E CB 1.103 30.660 29.700 -0.238 0.000 1.218 146 E HN 0.462 nan 8.360 nan 0.000 0.424 147 L N 2.650 123.831 121.223 -0.070 0.000 2.366 147 L HA 0.798 5.138 4.340 0.000 0.000 0.266 147 L C -1.521 175.343 176.870 -0.010 0.000 1.010 147 L CA -0.729 54.091 54.840 -0.034 0.000 0.879 147 L CB 0.933 42.983 42.059 -0.015 0.000 1.228 147 L HN 0.690 nan 8.230 nan 0.000 0.439 148 V N 2.717 122.631 119.914 -0.000 0.000 2.850 148 V HA 0.248 4.368 4.120 0.000 0.000 0.276 148 V C -2.247 173.879 176.094 0.054 0.000 1.467 148 V CA -1.078 61.239 62.300 0.029 0.000 0.926 148 V CB 1.004 32.848 31.823 0.036 0.000 1.131 148 V HN 0.379 nan 8.190 nan 0.000 0.453 149 P HA -0.134 nan 4.420 nan 0.000 0.202 149 P C 1.674 179.040 177.300 0.109 0.000 1.149 149 P CA 2.552 65.702 63.100 0.084 0.000 0.931 149 P CB -0.040 31.701 31.700 0.067 0.000 0.762 150 G N -0.237 108.610 108.800 0.078 0.000 2.440 150 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 150 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 150 G C 1.214 176.184 174.900 0.116 0.000 1.154 150 G CA 0.849 45.993 45.100 0.073 0.000 0.767 150 G HN 0.327 nan 8.290 nan 0.000 0.552 151 K N -0.491 119.972 120.400 0.105 0.000 2.583 151 K HA 0.558 4.878 4.320 0.000 0.000 0.266 151 K C -0.007 176.692 176.600 0.165 0.000 1.037 151 K CA 0.493 56.861 56.287 0.136 0.000 0.996 151 K CB 0.640 33.203 32.500 0.106 0.000 1.307 151 K HN 0.365 nan 8.250 nan 0.000 0.502 152 G N -1.003 107.863 108.800 0.109 0.000 1.843 152 G HA2 0.509 4.469 3.960 0.000 0.000 0.278 152 G HA3 0.509 4.469 3.960 0.000 0.000 0.278 152 G C -0.945 173.908 174.900 -0.078 0.000 1.708 152 G CA 0.046 45.057 45.100 -0.148 0.000 0.918 152 G HN 0.680 nan 8.290 nan 0.000 0.661 153 A N 1.596 124.359 122.820 -0.096 0.000 1.805 153 A HA 0.748 5.068 4.320 0.000 0.000 0.127 153 A C 1.033 178.572 177.584 -0.076 0.000 1.483 153 A CA 1.747 53.751 52.037 -0.055 0.000 2.456 153 A CB -0.403 18.585 19.000 -0.021 0.000 2.518 153 A HN 1.638 nan 8.150 nan 0.000 1.267 154 Q N -0.949 118.812 119.800 -0.064 0.000 1.509 154 Q HA -0.237 4.103 4.340 0.000 0.000 0.310 154 Q C 0.306 176.263 176.000 -0.073 0.000 0.846 154 Q CA 1.579 57.342 55.803 -0.066 0.000 0.908 154 Q CB -1.931 26.763 28.738 -0.073 0.000 3.004 154 Q HN 1.363 nan 8.270 nan 0.000 0.574 155 L N -0.321 120.851 121.223 -0.086 0.000 2.558 155 L HA 0.291 4.631 4.340 0.000 0.000 0.301 155 L C 0.741 177.550 176.870 -0.101 0.000 1.267 155 L CA 0.965 55.740 54.840 -0.108 0.000 0.854 155 L CB -0.098 41.864 42.059 -0.160 0.000 1.103 155 L HN 0.645 nan 8.230 nan 0.000 0.522 156 A N 1.056 123.817 122.820 -0.099 0.000 2.554 156 A HA 0.379 4.699 4.320 0.000 0.000 0.266 156 A C 0.125 177.681 177.584 -0.047 0.000 0.938 156 A CA -0.584 51.417 52.037 -0.061 0.000 1.045 156 A CB 0.194 19.159 19.000 -0.059 0.000 1.198 156 A HN 0.639 nan 8.150 nan 0.000 0.528 157 R N 0.048 120.492 120.500 -0.093 0.000 2.670 157 R HA 0.430 4.770 4.340 0.000 0.000 0.289 157 R C -0.152 176.117 176.300 -0.053 0.000 0.965 157 R CA -0.512 55.553 56.100 -0.058 0.000 0.899 157 R CB 1.326 31.591 30.300 -0.059 0.000 1.173 157 R HN 0.128 nan 8.270 nan 0.000 0.456 158 S N 1.064 116.786 115.700 0.037 0.000 3.811 158 S HA 0.347 4.817 4.470 0.000 0.000 0.205 158 S C -0.548 174.074 174.600 0.038 0.000 1.445 158 S CA -0.253 58.007 58.200 0.101 0.000 1.097 158 S CB -0.665 62.616 63.200 0.134 0.000 1.350 158 S HN 0.580 nan 8.310 nan 0.000 0.471 159 A N 0.861 123.677 122.820 -0.007 0.000 2.414 159 A HA 0.713 5.033 4.320 0.000 0.000 0.286 159 A C 0.883 178.449 177.584 -0.030 0.000 1.073 159 A CA -0.160 51.865 52.037 -0.020 0.000 0.727 159 A CB 0.609 19.589 19.000 -0.032 0.000 1.215 159 A HN 1.277 nan 8.150 nan 0.000 0.430 160 G N 2.374 111.165 108.800 -0.014 0.000 2.889 160 G HA2 -0.027 3.933 3.960 0.000 0.000 0.308 160 G HA3 -0.027 3.933 3.960 0.000 0.000 0.308 160 G C 1.174 176.074 174.900 -0.000 0.000 1.248 160 G CA 1.616 46.708 45.100 -0.013 0.000 0.982 160 G HN 2.987 nan 8.290 nan 0.000 0.571 161 T N -3.069 111.465 114.554 -0.033 0.000 3.580 161 T HA 0.291 4.641 4.350 0.000 0.000 0.402 161 T C 0.208 174.930 174.700 0.037 0.000 0.765 161 T CA 1.854 63.935 62.100 -0.030 0.000 2.064 161 T CB -2.431 66.388 68.868 -0.083 0.000 1.724 161 T HN 2.802 nan 8.240 nan 0.000 0.719 162 S N -1.162 114.549 115.700 0.019 0.000 2.511 162 S HA 0.580 5.050 4.470 0.000 0.000 0.283 162 S C -0.562 174.047 174.600 0.015 0.000 1.078 162 S CA -0.493 57.724 58.200 0.028 0.000 0.994 162 S CB 1.134 64.351 63.200 0.029 0.000 1.171 162 S HN 2.003 nan 8.310 nan 0.000 0.444 163 V N 0.214 120.138 119.914 0.017 0.000 2.656 163 V HA 0.739 4.859 4.120 0.000 0.000 0.307 163 V C -0.451 175.652 176.094 0.014 0.000 1.051 163 V CA -0.643 61.663 62.300 0.010 0.000 0.893 163 V CB 1.896 33.721 31.823 0.004 0.000 0.999 163 V HN 0.933 nan 8.190 nan 0.000 0.426 164 Q N 2.368 122.173 119.800 0.009 0.000 2.261 164 Q HA 0.514 4.854 4.340 0.000 0.000 0.252 164 Q C -0.895 175.109 176.000 0.007 0.000 0.915 164 Q CA -0.232 55.577 55.803 0.010 0.000 0.915 164 Q CB 1.834 30.575 28.738 0.004 0.000 1.204 164 Q HN 0.831 nan 8.270 nan 0.000 0.421 165 V N 4.443 124.365 119.914 0.012 0.000 2.439 165 V HA 0.129 4.249 4.120 0.000 0.000 0.282 165 V C 0.353 176.448 176.094 0.001 0.000 1.039 165 V CA -0.577 61.728 62.300 0.008 0.000 0.913 165 V CB 1.435 33.273 31.823 0.027 0.000 0.983 165 V HN 0.778 nan 8.190 nan 0.000 0.460 166 Q N 2.391 122.183 119.800 -0.014 0.000 2.631 166 Q HA 0.332 4.672 4.340 0.000 0.000 0.184 166 Q C 1.343 177.340 176.000 -0.006 0.000 1.157 166 Q CA 0.913 56.706 55.803 -0.016 0.000 1.241 166 Q CB -0.166 28.554 28.738 -0.030 0.000 1.343 166 Q HN 0.843 nan 8.270 nan 0.000 0.671 167 G N -0.076 108.722 108.800 -0.003 0.000 2.830 167 G HA2 0.099 4.059 3.960 0.000 0.000 0.172 167 G HA3 0.099 4.059 3.960 0.000 0.000 0.172 167 G C -0.689 174.231 174.900 0.033 0.000 1.782 167 G CA 0.352 45.460 45.100 0.013 0.000 0.900 167 G HN 0.364 nan 8.290 nan 0.000 0.389 168 K N 0.236 120.663 120.400 0.044 0.000 2.556 168 K HA 0.138 4.458 4.320 0.000 0.000 0.322 168 K C -0.684 175.970 176.600 0.090 0.000 1.420 168 K CA -0.208 56.137 56.287 0.096 0.000 1.044 168 K CB 0.056 32.626 32.500 0.117 0.000 1.427 168 K HN 0.757 nan 8.250 nan 0.000 0.509 169 E N 0.387 120.637 120.200 0.082 0.000 2.538 169 E HA 0.490 4.840 4.350 0.000 0.000 0.232 169 E C -0.504 176.156 176.600 0.100 0.000 0.830 169 E CA -1.084 55.361 56.400 0.074 0.000 0.916 169 E CB 0.602 30.330 29.700 0.047 0.000 1.567 169 E HN 0.144 nan 8.360 nan 0.000 0.389 170 S N 0.203 115.948 115.700 0.076 0.000 2.589 170 S HA 0.025 4.495 4.470 0.000 0.000 0.265 170 S C 0.038 174.693 174.600 0.092 0.000 1.342 170 S CA 0.342 58.591 58.200 0.082 0.000 1.005 170 S CB -0.004 63.228 63.200 0.054 0.000 0.909 170 S HN 0.761 nan 8.310 nan 0.000 0.555 171 D N -0.742 119.718 120.400 0.100 0.000 2.880 171 D HA -0.222 4.418 4.640 0.000 0.000 0.198 171 D C -0.137 176.272 176.300 0.182 0.000 1.059 171 D CA 1.371 55.428 54.000 0.096 0.000 1.019 171 D CB -1.102 39.728 40.800 0.051 0.000 1.112 171 D HN 0.780 nan 8.370 nan 0.000 0.424 172 Y N -0.646 119.698 120.300 0.073 0.000 2.845 172 Y HA -0.224 4.326 4.550 0.000 0.000 0.144 172 Y C -1.264 174.713 175.900 0.130 0.000 1.742 172 Y CA 0.533 58.690 58.100 0.095 0.000 1.074 172 Y CB -0.772 37.755 38.460 0.111 0.000 1.682 172 Y HN -0.035 nan 8.280 nan 0.000 0.320 173 V N 6.794 126.500 119.914 -0.346 0.000 2.760 173 V HA 0.826 4.946 4.120 0.000 0.000 0.309 173 V C -0.099 175.810 176.094 -0.308 0.000 1.077 173 V CA -0.279 61.844 62.300 -0.296 0.000 0.910 173 V CB 1.867 33.644 31.823 -0.076 0.000 1.008 173 V HN 0.643 nan 8.190 nan 0.000 0.424 174 I N 0.922 121.325 120.570 -0.278 0.000 3.395 174 I HA 0.884 5.054 4.170 0.000 0.000 0.318 174 I C -0.388 175.669 176.117 -0.099 0.000 1.262 174 I CA -1.656 59.543 61.300 -0.169 0.000 0.910 174 I CB 1.446 39.338 38.000 -0.181 0.000 1.329 174 I HN 0.509 nan 8.210 nan 0.000 0.485 175 V N 0.030 119.911 119.914 -0.054 0.000 3.584 175 V HA -0.157 3.963 4.120 0.000 0.000 0.512 175 V C 0.565 176.647 176.094 -0.020 0.000 0.682 175 V CA 0.213 62.496 62.300 -0.028 0.000 2.064 175 V CB -1.219 30.590 31.823 -0.023 0.000 2.486 175 V HN 0.944 nan 8.190 nan 0.000 0.511 176 R N 2.876 123.370 120.500 -0.011 0.000 2.527 176 R HA 0.897 5.237 4.340 0.000 0.000 0.236 176 R C -0.577 175.719 176.300 -0.006 0.000 1.257 176 R CA -0.502 55.594 56.100 -0.006 0.000 1.088 176 R CB 0.390 30.687 30.300 -0.006 0.000 1.396 176 R HN 0.730 nan 8.270 nan 0.000 0.571 177 L N -3.498 117.723 121.223 -0.004 0.000 2.549 177 L HA 0.423 4.763 4.340 0.000 0.000 0.259 177 L C -2.448 174.416 176.870 -0.008 0.000 0.934 177 L CA -1.829 53.007 54.840 -0.008 0.000 0.865 177 L CB 0.872 42.926 42.059 -0.007 0.000 1.352 177 L HN 0.310 nan 8.230 nan 0.000 0.410 178 P HA -0.327 nan 4.420 nan 0.000 0.225 178 P C 0.761 178.055 177.300 -0.010 0.000 0.859 178 P CA 2.626 65.717 63.100 -0.016 0.000 1.075 178 P CB -0.114 31.571 31.700 -0.026 0.000 0.699 179 S N -4.052 111.644 115.700 -0.007 0.000 2.787 179 S HA 0.288 4.758 4.470 0.000 0.000 0.255 179 S C 0.795 175.398 174.600 0.004 0.000 1.051 179 S CA 0.140 58.338 58.200 -0.003 0.000 1.124 179 S CB 1.138 64.335 63.200 -0.004 0.000 1.104 179 S HN 0.332 nan 8.310 nan 0.000 0.623 180 G N 2.319 111.123 108.800 0.007 0.000 3.286 180 G HA2 0.316 4.276 3.960 0.000 0.000 0.303 180 G HA3 0.316 4.276 3.960 0.000 0.000 0.303 180 G C -0.086 174.829 174.900 0.024 0.000 0.974 180 G CA -0.308 44.802 45.100 0.017 0.000 1.635 180 G HN 0.132 nan 8.290 nan 0.000 0.535 181 E N 1.278 121.490 120.200 0.021 0.000 3.048 181 E HA -0.131 4.219 4.350 0.000 0.000 0.280 181 E C 1.041 177.663 176.600 0.036 0.000 0.905 181 E CA 0.293 56.704 56.400 0.017 0.000 0.977 181 E CB 0.602 30.309 29.700 0.012 0.000 0.954 181 E HN 0.325 nan 8.360 nan 0.000 0.500 182 L N 0.526 121.755 121.223 0.009 0.000 4.739 182 L HA -0.317 4.023 4.340 0.000 0.000 0.437 182 L C 1.086 178.024 176.870 0.113 0.000 1.117 182 L CA 1.834 56.682 54.840 0.015 0.000 0.970 182 L CB -1.608 40.408 42.059 -0.071 0.000 1.965 182 L HN 0.686 nan 8.230 nan 0.000 0.872 183 R N 0.415 120.972 120.500 0.095 0.000 3.701 183 R HA 0.353 4.693 4.340 0.000 0.000 0.210 183 R C 0.333 176.671 176.300 0.064 0.000 1.598 183 R CA -0.619 55.541 56.100 0.100 0.000 1.427 183 R CB -0.157 30.186 30.300 0.071 0.000 1.339 183 R HN 0.190 nan 8.270 nan 0.000 0.720 184 R N 1.246 121.788 120.500 0.071 0.000 2.614 184 R HA -0.019 4.321 4.340 0.000 0.000 0.335 184 R C -0.170 176.144 176.300 0.024 0.000 0.859 184 R CA 0.128 56.248 56.100 0.033 0.000 1.123 184 R CB 0.134 30.457 30.300 0.039 0.000 0.887 184 R HN 0.244 nan 8.270 nan 0.000 0.407 185 V N 2.855 122.771 119.914 0.003 0.000 2.617 185 V HA 0.088 4.208 4.120 0.000 0.000 0.298 185 V C 0.442 176.542 176.094 0.010 0.000 1.048 185 V CA -0.861 61.449 62.300 0.016 0.000 0.964 185 V CB 1.296 33.121 31.823 0.003 0.000 1.004 185 V HN 0.699 nan 8.190 nan 0.000 0.466 186 H N 2.045 121.097 119.070 -0.030 0.000 2.679 186 H HA 0.569 5.125 4.556 0.000 0.000 0.369 186 H C -0.118 175.210 175.328 -0.001 0.000 1.178 186 H CA 0.754 56.788 56.048 -0.024 0.000 1.419 186 H CB 1.062 30.838 29.762 0.023 0.000 1.458 186 H HN 0.778 nan 8.280 nan 0.000 0.605 187 S N 2.482 117.775 115.700 -0.679 0.000 2.543 187 S HA 0.308 4.778 4.470 0.000 0.000 0.273 187 S C -1.375 173.114 174.600 -0.186 0.000 1.152 187 S CA -0.640 57.328 58.200 -0.387 0.000 0.910 187 S CB 0.802 63.914 63.200 -0.148 0.000 1.105 187 S HN 0.859 nan 8.310 nan 0.000 0.465 188 E N 3.343 123.483 120.200 -0.100 0.000 3.152 188 E HA 0.375 4.725 4.350 0.000 0.000 0.320 188 E C -0.805 175.837 176.600 0.069 0.000 1.108 188 E CA -0.280 56.141 56.400 0.035 0.000 1.032 188 E CB -0.153 29.571 29.700 0.040 0.000 1.351 188 E HN 0.738 nan 8.360 nan 0.000 0.391 189 C N 0.448 119.805 119.300 0.095 0.000 3.973 189 C HA 0.656 5.116 4.460 0.000 0.000 0.131 189 C C -1.155 174.004 174.990 0.282 0.000 3.088 189 C CA -0.152 58.962 59.018 0.160 0.000 1.591 189 C CB 0.470 28.229 27.740 0.031 0.000 3.354 189 C HN 0.698 nan 8.230 nan 0.000 0.446 190 Y N -0.517 119.798 120.300 0.025 0.000 2.952 190 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 190 Y C -0.617 175.300 175.900 0.028 0.000 1.388 190 Y CA -0.336 57.777 58.100 0.022 0.000 1.097 190 Y CB 0.190 38.652 38.460 0.003 0.000 1.732 190 Y HN 1.207 nan 8.280 nan 0.000 0.431 191 A N -0.217 122.705 122.820 0.170 0.000 4.056 191 A HA 0.557 4.877 4.320 0.000 0.000 0.277 191 A C -0.293 177.413 177.584 0.204 0.000 1.037 191 A CA 0.126 52.199 52.037 0.061 0.000 0.572 191 A CB 0.432 19.445 19.000 0.021 0.000 1.685 191 A HN 1.252 nan 8.150 nan 0.000 0.799 192 T N -0.126 114.511 114.554 0.137 0.000 3.058 192 T HA 0.343 4.693 4.350 0.000 0.000 0.278 192 T C 0.370 175.128 174.700 0.097 0.000 0.974 192 T CA 0.671 62.849 62.100 0.130 0.000 0.893 192 T CB -0.789 68.156 68.868 0.129 0.000 1.138 192 T HN 1.608 nan 8.240 nan 0.000 0.529 193 I N 1.591 122.218 120.570 0.094 0.000 4.719 193 I HA -0.131 4.039 4.170 0.000 0.000 0.126 193 I C -0.186 175.970 176.117 0.066 0.000 1.154 193 I CA 0.799 62.147 61.300 0.081 0.000 2.669 193 I CB -0.706 37.339 38.000 0.075 0.000 1.842 193 I HN 0.439 nan 8.210 nan 0.000 0.327 194 G N 4.484 113.324 108.800 0.068 0.000 2.547 194 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 194 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 194 G C -0.537 174.380 174.900 0.030 0.000 1.471 194 G CA -0.264 44.854 45.100 0.030 0.000 0.798 194 G HN 1.160 nan 8.290 nan 0.000 0.504 195 A N -0.714 122.102 122.820 -0.007 0.000 2.262 195 A HA 0.627 4.947 4.320 0.000 0.000 0.275 195 A C 1.569 179.125 177.584 -0.047 0.000 1.402 195 A CA 0.791 52.830 52.037 0.004 0.000 0.817 195 A CB 0.192 19.191 19.000 -0.002 0.000 1.271 195 A HN 1.764 nan 8.150 nan 0.000 0.520 196 V N -1.337 118.593 119.914 0.027 0.000 3.307 196 V HA 0.474 4.594 4.120 0.000 0.000 0.244 196 V C 0.982 177.084 176.094 0.013 0.000 1.196 196 V CA 1.537 63.891 62.300 0.091 0.000 1.132 196 V CB -0.483 31.474 31.823 0.222 0.000 0.875 196 V HN 2.415 nan 8.190 nan 0.000 0.468 197 G N 1.861 110.667 108.800 0.009 0.000 3.414 197 G HA2 -0.230 3.730 3.960 0.000 0.000 0.504 197 G HA3 -0.230 3.730 3.960 0.000 0.000 0.504 197 G C -0.031 174.897 174.900 0.047 0.000 0.936 197 G CA 0.295 45.403 45.100 0.013 0.000 0.748 197 G HN 0.993 nan 8.290 nan 0.000 0.408 198 N N -0.504 118.215 118.700 0.031 0.000 2.610 198 N HA -0.149 4.591 4.740 0.000 0.000 0.271 198 N C 1.675 177.228 175.510 0.072 0.000 1.146 198 N CA 0.695 53.771 53.050 0.044 0.000 0.711 198 N CB -0.698 37.812 38.487 0.039 0.000 0.883 198 N HN 1.714 nan 8.380 nan 0.000 0.548 199 A N 1.371 124.195 122.820 0.006 0.000 1.837 199 A HA -0.247 4.073 4.320 0.000 0.000 0.216 199 A C 1.938 179.512 177.584 -0.016 0.000 1.210 199 A CA 1.881 53.913 52.037 -0.009 0.000 0.632 199 A CB -0.423 18.539 19.000 -0.063 0.000 0.843 199 A HN 0.692 nan 8.150 nan 0.000 0.448 200 E N 0.304 120.446 120.200 -0.097 0.000 2.187 200 E HA -0.266 4.084 4.350 0.000 0.000 0.199 200 E C 0.356 176.970 176.600 0.023 0.000 1.004 200 E CA 1.264 57.620 56.400 -0.074 0.000 0.813 200 E CB -0.493 29.112 29.700 -0.160 0.000 0.736 200 E HN 0.669 nan 8.360 nan 0.000 0.468 201 H N 0.123 119.176 119.070 -0.029 0.000 3.524 201 H HA 0.056 4.612 4.556 0.000 0.000 0.242 201 H C 0.641 175.978 175.328 0.015 0.000 1.328 201 H CA 1.060 57.113 56.048 0.008 0.000 1.534 201 H CB -0.078 29.696 29.762 0.021 0.000 1.689 201 H HN -0.005 nan 8.280 nan 0.000 0.537 202 K N 1.906 122.186 120.400 -0.199 0.000 2.532 202 K HA 0.100 4.420 4.320 0.000 0.000 0.169 202 K C 0.144 176.664 176.600 -0.134 0.000 1.870 202 K CA 0.127 56.313 56.287 -0.169 0.000 1.217 202 K CB 0.387 32.847 32.500 -0.068 0.000 1.863 202 K HN 0.406 nan 8.250 nan 0.000 0.566 203 N N 0.934 119.577 118.700 -0.095 0.000 2.307 203 N HA 0.133 4.873 4.740 0.000 0.000 0.248 203 N C -0.933 174.564 175.510 -0.022 0.000 1.322 203 N CA -0.169 52.851 53.050 -0.051 0.000 0.861 203 N CB 0.805 39.277 38.487 -0.025 0.000 1.303 203 N HN 0.254 nan 8.380 nan 0.000 0.498 204 I N 1.985 122.534 120.570 -0.036 0.000 2.664 204 I HA -0.027 4.143 4.170 0.000 0.000 0.284 204 I C 0.750 176.901 176.117 0.056 0.000 1.154 204 I CA 0.042 61.367 61.300 0.041 0.000 1.402 204 I CB 0.470 38.537 38.000 0.112 0.000 1.395 204 I HN -0.224 nan 8.210 nan 0.000 0.545 205 V N 8.096 128.067 119.914 0.095 0.000 3.212 205 V HA -0.171 3.949 4.120 0.000 0.000 0.280 205 V C 0.163 176.309 176.094 0.087 0.000 1.369 205 V CA 0.740 63.115 62.300 0.126 0.000 1.428 205 V CB 0.521 32.501 31.823 0.262 0.000 0.980 205 V HN 0.639 nan 8.190 nan 0.000 0.527 206 L N 4.282 125.517 121.223 0.020 0.000 2.286 206 L HA 0.703 5.043 4.340 0.000 0.000 0.265 206 L C 1.141 177.887 176.870 -0.206 0.000 1.012 206 L CA 0.804 55.614 54.840 -0.051 0.000 0.818 206 L CB 1.166 43.195 42.059 -0.050 0.000 1.337 206 L HN 0.678 nan 8.230 nan 0.000 0.438 207 G N 0.191 108.869 108.800 -0.203 0.000 2.752 207 G HA2 -0.027 3.933 3.960 0.000 0.000 0.209 207 G HA3 -0.027 3.933 3.960 0.000 0.000 0.209 207 G C 0.486 175.156 174.900 -0.384 0.000 1.392 207 G CA 0.886 45.792 45.100 -0.323 0.000 0.873 207 G HN 0.689 nan 8.290 nan 0.000 0.586 208 K N -1.139 119.125 120.400 -0.226 0.000 2.096 208 K HA 0.780 5.100 4.320 0.000 0.000 0.263 208 K C -0.786 175.740 176.600 -0.123 0.000 1.013 208 K CA -0.311 55.867 56.287 -0.181 0.000 1.218 208 K CB 1.100 33.519 32.500 -0.135 0.000 1.961 208 K HN 0.392 nan 8.250 nan 0.000 0.851 209 A N -0.507 122.258 122.820 -0.092 0.000 2.335 209 A HA 0.655 4.975 4.320 0.000 0.000 0.304 209 A C -0.072 177.474 177.584 -0.064 0.000 1.118 209 A CA -0.242 51.756 52.037 -0.064 0.000 0.757 209 A CB 0.875 19.843 19.000 -0.054 0.000 1.188 209 A HN 1.096 nan 8.150 nan 0.000 0.460 210 G N 0.918 109.688 108.800 -0.050 0.000 2.398 210 G HA2 0.214 4.174 3.960 0.000 0.000 0.221 210 G HA3 0.214 4.174 3.960 0.000 0.000 0.221 210 G C -0.273 174.582 174.900 -0.076 0.000 1.112 210 G CA 0.010 45.063 45.100 -0.078 0.000 0.823 210 G HN 1.287 nan 8.290 nan 0.000 0.487 211 R N -0.285 120.197 120.500 -0.030 0.000 2.485 211 R HA 0.461 4.801 4.340 0.000 0.000 0.250 211 R C 0.507 176.819 176.300 0.019 0.000 0.688 211 R CA 1.022 57.111 56.100 -0.018 0.000 0.904 211 R CB -0.454 29.826 30.300 -0.034 0.000 1.367 211 R HN 0.628 nan 8.270 nan 0.000 0.585 212 S N -1.050 114.683 115.700 0.054 0.000 4.199 212 S HA 0.045 4.515 4.470 0.000 0.000 0.180 212 S C -0.830 173.837 174.600 0.112 0.000 1.034 212 S CA 0.046 58.287 58.200 0.069 0.000 1.276 212 S CB -0.137 63.084 63.200 0.035 0.000 1.471 212 S HN 0.345 nan 8.310 nan 0.000 0.439 213 R N 1.655 122.223 120.500 0.115 0.000 3.688 213 R HA 0.386 4.726 4.340 0.000 0.000 0.194 213 R C 0.477 176.953 176.300 0.293 0.000 1.677 213 R CA 0.044 56.234 56.100 0.149 0.000 1.351 213 R CB -0.494 29.867 30.300 0.102 0.000 1.338 213 R HN 0.592 nan 8.270 nan 0.000 0.731 214 W N 1.276 122.592 121.300 0.026 0.000 1.218 214 W HA -0.113 4.547 4.660 0.000 0.000 0.138 214 W C -1.199 175.349 176.519 0.047 0.000 0.595 214 W CA -0.290 57.074 57.345 0.032 0.000 0.571 214 W CB -0.342 29.119 29.460 0.003 0.000 0.552 214 W HN 0.288 nan 8.180 nan 0.000 0.479 215 L N 3.127 124.560 121.223 0.350 0.000 2.803 215 L HA 0.482 4.822 4.340 0.000 0.000 0.241 215 L C 1.383 178.343 176.870 0.150 0.000 1.404 215 L CA 2.141 57.119 54.840 0.230 0.000 1.211 215 L CB -0.444 41.707 42.059 0.153 0.000 1.585 215 L HN 0.371 nan 8.230 nan 0.000 0.430 216 G N -1.586 107.297 108.800 0.139 0.000 3.638 216 G HA2 -0.151 3.809 3.960 0.000 0.000 0.196 216 G HA3 -0.151 3.809 3.960 0.000 0.000 0.196 216 G C 0.535 175.471 174.900 0.060 0.000 1.315 216 G CA -0.560 44.591 45.100 0.085 0.000 0.944 216 G HN 0.313 nan 8.290 nan 0.000 0.434 217 R N -0.351 120.191 120.500 0.071 0.000 3.228 217 R HA 0.898 5.238 4.340 0.000 0.000 0.229 217 R C -0.704 175.647 176.300 0.084 0.000 1.583 217 R CA -0.524 55.611 56.100 0.058 0.000 1.035 217 R CB 0.587 30.917 30.300 0.050 0.000 1.696 217 R HN 0.114 nan 8.270 nan 0.000 0.523 218 K N 0.484 120.955 120.400 0.118 0.000 2.498 218 K HA 0.357 4.677 4.320 0.000 0.000 0.254 218 K C -2.647 174.114 176.600 0.268 0.000 0.933 218 K CA -2.206 54.190 56.287 0.181 0.000 0.806 218 K CB 1.883 34.509 32.500 0.210 0.000 1.301 218 K HN 0.229 nan 8.250 nan 0.000 0.432 219 P HA -0.110 nan 4.420 nan 0.000 0.169 219 P C -1.215 175.760 177.300 -0.541 0.000 0.959 219 P CA 0.933 63.929 63.100 -0.172 0.000 1.293 219 P CB -0.448 31.169 31.700 -0.139 0.000 1.566 220 H N 1.080 120.099 119.070 -0.085 0.000 2.717 220 H HA 0.669 5.225 4.556 0.000 0.000 0.366 220 H C -0.046 175.222 175.328 -0.100 0.000 1.132 220 H CA -0.623 55.347 56.048 -0.129 0.000 1.180 220 H CB 1.837 31.493 29.762 -0.176 0.000 1.678 220 H HN -0.031 nan 8.280 nan 0.000 0.537 221 Q N 2.330 122.117 119.800 -0.022 0.000 4.018 221 Q HA 0.194 4.534 4.340 0.000 0.000 0.141 221 Q C -1.304 174.655 176.000 -0.068 0.000 0.839 221 Q CA -0.332 55.448 55.803 -0.038 0.000 0.928 221 Q CB 0.111 28.826 28.738 -0.038 0.000 1.522 221 Q HN 0.617 nan 8.270 nan 0.000 0.507 222 R N 0.061 120.515 120.500 -0.076 0.000 3.415 222 R HA 0.999 5.339 4.340 0.000 0.000 0.229 222 R C -0.108 176.120 176.300 -0.120 0.000 1.651 222 R CA -0.497 55.539 56.100 -0.105 0.000 0.998 222 R CB 0.289 30.513 30.300 -0.126 0.000 1.805 222 R HN 0.631 nan 8.270 nan 0.000 0.534 223 G N -0.521 108.179 108.800 -0.166 0.000 2.316 223 G HA2 0.189 4.149 3.960 0.000 0.000 0.468 223 G HA3 0.189 4.149 3.960 0.000 0.000 0.468 223 G C -0.802 173.887 174.900 -0.351 0.000 1.523 223 G CA -0.058 44.907 45.100 -0.224 0.000 0.972 223 G HN 0.859 nan 8.290 nan 0.000 0.667 224 S N -1.083 114.201 115.700 -0.692 0.000 3.432 224 S HA 0.166 4.636 4.470 0.000 0.000 0.521 224 S C 1.706 175.976 174.600 -0.551 0.000 0.696 224 S CA 1.177 58.729 58.200 -1.080 0.000 1.382 224 S CB -1.045 61.896 63.200 -0.432 0.000 0.981 224 S HN 2.525 nan 8.310 nan 0.000 0.813 225 A N 6.363 128.891 122.820 -0.486 0.000 2.067 225 A HA 0.151 4.471 4.320 0.000 0.000 0.219 225 A C 1.562 179.136 177.584 -0.017 0.000 1.158 225 A CA 1.528 53.430 52.037 -0.225 0.000 0.661 225 A CB -0.379 18.341 19.000 -0.467 0.000 0.801 225 A HN 2.102 nan 8.150 nan 0.000 0.452 226 M N -0.849 118.829 119.600 0.130 0.000 2.297 226 M HA -0.217 4.263 4.480 0.000 0.000 0.200 226 M C -0.764 175.604 176.300 0.113 0.000 0.414 226 M CA 1.215 56.586 55.300 0.118 0.000 0.449 226 M CB -1.885 30.740 32.600 0.042 0.000 1.436 226 M HN 0.629 nan 8.290 nan 0.000 0.912 227 N N 0.517 119.322 118.700 0.175 0.000 2.291 227 N HA 0.247 4.987 4.740 0.000 0.000 0.244 227 N C -2.392 173.197 175.510 0.132 0.000 1.216 227 N CA -1.134 52.008 53.050 0.154 0.000 0.879 227 N CB 0.449 39.057 38.487 0.202 0.000 1.167 227 N HN 0.305 nan 8.380 nan 0.000 0.515 228 P HA -0.213 nan 4.420 nan 0.000 0.169 228 P C -0.135 177.198 177.300 0.056 0.000 0.878 228 P CA 0.824 63.962 63.100 0.064 0.000 0.999 228 P CB 0.144 31.873 31.700 0.049 0.000 1.234 229 V N 0.789 120.729 119.914 0.043 0.000 4.573 229 V HA -0.045 4.075 4.120 0.000 0.000 0.157 229 V C 0.505 176.594 176.094 -0.008 0.000 1.413 229 V CA 1.112 63.428 62.300 0.027 0.000 0.833 229 V CB 0.088 31.940 31.823 0.048 0.000 0.926 229 V HN 0.542 nan 8.190 nan 0.000 0.613 230 D N -2.128 118.250 120.400 -0.036 0.000 2.475 230 D HA 0.145 4.785 4.640 0.000 0.000 0.306 230 D C 0.160 176.285 176.300 -0.292 0.000 1.304 230 D CA 0.067 53.980 54.000 -0.146 0.000 0.862 230 D CB -0.070 40.627 40.800 -0.172 0.000 1.306 230 D HN 0.503 nan 8.370 nan 0.000 0.494 231 H N 1.081 120.136 119.070 -0.024 0.000 2.736 231 H HA 0.324 4.880 4.556 0.000 0.000 0.271 231 H C -2.001 173.229 175.328 -0.164 0.000 1.184 231 H CA -1.224 54.758 56.048 -0.109 0.000 1.378 231 H CB 2.190 32.035 29.762 0.138 0.000 1.428 231 H HN -0.062 nan 8.280 nan 0.000 0.500 232 P HA -0.116 nan 4.420 nan 0.000 0.215 232 P C 0.041 177.332 177.300 -0.016 0.000 1.157 232 P CA 0.926 63.966 63.100 -0.100 0.000 0.859 232 P CB -0.059 31.574 31.700 -0.112 0.000 0.786 233 H N 0.292 119.413 119.070 0.084 0.000 3.426 233 H HA 0.394 4.950 4.556 0.000 0.000 0.218 233 H C 0.711 176.063 175.328 0.039 0.000 0.938 233 H CA -0.258 55.822 56.048 0.055 0.000 1.380 233 H CB -1.761 28.030 29.762 0.048 0.000 1.571 233 H HN 0.250 nan 8.280 nan 0.000 0.524 234 G N 0.876 109.778 108.800 0.168 0.000 2.486 234 G HA2 0.455 4.415 3.960 0.000 0.000 0.220 234 G HA3 0.455 4.415 3.960 0.000 0.000 0.220 234 G C -0.029 174.915 174.900 0.073 0.000 1.313 234 G CA -0.414 44.750 45.100 0.106 0.000 1.187 234 G HN 1.318 nan 8.290 nan 0.000 0.599 235 G N -0.313 108.519 108.800 0.053 0.000 3.937 235 G HA2 0.684 4.644 3.960 0.000 0.000 0.232 235 G HA3 0.684 4.644 3.960 0.000 0.000 0.232 235 G C 0.306 175.224 174.900 0.031 0.000 3.605 235 G CA 0.971 46.094 45.100 0.039 0.000 0.702 235 G HN 1.802 nan 8.290 nan 0.000 0.296 236 G N -0.728 108.088 108.800 0.028 0.000 2.766 236 G HA2 0.602 4.562 3.960 0.000 0.000 0.288 236 G HA3 0.602 4.562 3.960 0.000 0.000 0.288 236 G C 0.440 175.351 174.900 0.018 0.000 1.408 236 G CA -0.427 44.686 45.100 0.022 0.000 0.852 236 G HN -0.041 nan 8.290 nan 0.000 0.487 237 E N -0.416 119.793 120.200 0.014 0.000 2.265 237 E HA 0.040 4.390 4.350 0.000 0.000 0.196 237 E C 1.548 178.154 176.600 0.010 0.000 0.996 237 E CA 1.340 57.746 56.400 0.011 0.000 0.832 237 E CB 0.320 30.026 29.700 0.010 0.000 0.756 237 E HN 1.036 nan 8.360 nan 0.000 0.491 238 G N 0.633 109.440 108.800 0.012 0.000 4.251 238 G HA2 -0.068 3.892 3.960 0.000 0.000 0.221 238 G HA3 -0.068 3.892 3.960 0.000 0.000 0.221 238 G C 0.055 174.962 174.900 0.011 0.000 0.836 238 G CA -0.428 44.678 45.100 0.010 0.000 1.033 238 G HN 0.156 nan 8.290 nan 0.000 0.759 239 R N -0.726 119.783 120.500 0.014 0.000 3.055 239 R HA 0.918 5.258 4.340 0.000 0.000 0.231 239 R C 0.652 176.966 176.300 0.023 0.000 1.443 239 R CA -0.076 56.033 56.100 0.016 0.000 1.063 239 R CB 0.035 30.344 30.300 0.015 0.000 1.514 239 R HN -0.086 nan 8.270 nan 0.000 0.510 240 T N -1.509 113.061 114.554 0.025 0.000 2.980 240 T HA 0.311 4.661 4.350 0.000 0.000 0.252 240 T C 0.874 175.594 174.700 0.033 0.000 0.962 240 T CA 0.167 62.289 62.100 0.035 0.000 0.932 240 T CB 0.362 69.254 68.868 0.040 0.000 1.188 240 T HN 0.845 nan 8.240 nan 0.000 0.500 241 G N 2.327 111.142 108.800 0.025 0.000 2.611 241 G HA2 -0.074 3.886 3.960 0.000 0.000 0.301 241 G HA3 -0.074 3.886 3.960 0.000 0.000 0.301 241 G C 0.336 175.250 174.900 0.024 0.000 1.233 241 G CA -0.025 45.088 45.100 0.022 0.000 0.993 241 G HN 0.963 nan 8.290 nan 0.000 0.553 242 A N -0.669 122.165 122.820 0.023 0.000 2.246 242 A HA 0.883 5.203 4.320 0.000 0.000 0.291 242 A C 1.155 178.756 177.584 0.029 0.000 1.103 242 A CA 0.995 53.046 52.037 0.024 0.000 0.844 242 A CB 0.758 19.769 19.000 0.019 0.000 1.136 242 A HN 2.888 nan 8.150 nan 0.000 0.500 243 G N 0.329 109.146 108.800 0.029 0.000 2.491 243 G HA2 0.018 3.978 3.960 0.000 0.000 0.508 243 G HA3 0.018 3.978 3.960 0.000 0.000 0.508 243 G C -0.203 174.723 174.900 0.042 0.000 1.143 243 G CA -0.737 44.382 45.100 0.033 0.000 1.277 243 G HN 0.663 nan 8.290 nan 0.000 0.599 244 R N 0.555 121.078 120.500 0.039 0.000 3.385 244 R HA 0.196 4.536 4.340 0.000 0.000 0.236 244 R C 0.783 177.117 176.300 0.058 0.000 1.663 244 R CA -0.078 56.049 56.100 0.045 0.000 1.444 244 R CB -0.209 30.114 30.300 0.038 0.000 1.218 244 R HN 0.393 nan 8.270 nan 0.000 0.575 245 V N 2.950 122.901 119.914 0.062 0.000 2.539 245 V HA 0.172 4.292 4.120 0.000 0.000 0.292 245 V C -1.021 175.140 176.094 0.111 0.000 1.045 245 V CA -1.206 61.137 62.300 0.073 0.000 0.945 245 V CB 1.957 33.801 31.823 0.035 0.000 0.993 245 V HN 0.157 nan 8.190 nan 0.000 0.464 246 P HA 0.233 nan 4.420 nan 0.000 0.208 246 P C -0.299 177.139 177.300 0.230 0.000 1.131 246 P CA 0.402 63.598 63.100 0.160 0.000 0.906 246 P CB 1.374 33.142 31.700 0.115 0.000 0.764 247 V N -0.316 119.706 119.914 0.181 0.000 2.809 247 V HA 0.131 4.251 4.120 0.000 0.000 0.290 247 V C -0.659 175.537 176.094 0.171 0.000 1.305 247 V CA -0.324 62.093 62.300 0.194 0.000 0.939 247 V CB 1.133 33.098 31.823 0.236 0.000 1.081 247 V HN 0.221 nan 8.190 nan 0.000 0.439 248 T N 6.090 120.653 114.554 0.014 0.000 3.803 248 T HA -0.099 4.251 4.350 0.000 0.000 0.376 248 T C -1.986 172.795 174.700 0.136 0.000 0.761 248 T CA 0.541 62.666 62.100 0.041 0.000 1.962 248 T CB -1.314 67.629 68.868 0.125 0.000 1.780 248 T HN 0.714 nan 8.240 nan 0.000 0.771 249 P HA -0.168 nan 4.420 nan 0.000 0.015 249 P C 0.135 177.537 177.300 0.170 0.000 0.492 249 P CA 0.832 63.992 63.100 0.099 0.000 1.035 249 P CB -0.479 31.238 31.700 0.029 0.000 1.906 250 W N 1.780 123.079 121.300 -0.001 0.000 3.005 250 W HA 0.357 5.017 4.660 0.000 0.000 0.374 250 W C 0.712 177.239 176.519 0.014 0.000 1.076 250 W CA 0.999 58.349 57.345 0.008 0.000 1.794 250 W CB 0.470 29.943 29.460 0.022 0.000 1.113 250 W HN 0.464 nan 8.180 nan 0.000 0.584 251 G N 3.787 112.727 108.800 0.234 0.000 2.434 251 G HA2 -0.318 3.642 3.960 0.000 0.000 0.224 251 G HA3 -0.318 3.642 3.960 0.000 0.000 0.224 251 G C 0.926 175.922 174.900 0.160 0.000 0.807 251 G CA 0.240 45.433 45.100 0.156 0.000 1.113 251 G HN 0.086 nan 8.290 nan 0.000 0.327 252 K N 0.982 121.454 120.400 0.121 0.000 2.074 252 K HA -0.053 4.267 4.320 0.000 0.000 0.209 252 K C -0.294 176.350 176.600 0.073 0.000 1.048 252 K CA 1.802 58.142 56.287 0.088 0.000 0.926 252 K CB -1.038 31.504 32.500 0.070 0.000 0.713 252 K HN 0.576 nan 8.250 nan 0.000 0.444 253 P HA 0.060 nan 4.420 nan 0.000 0.275 253 P C 0.898 178.233 177.300 0.058 0.000 1.270 253 P CA 0.062 63.194 63.100 0.053 0.000 0.791 253 P CB 0.264 31.990 31.700 0.044 0.000 1.089 254 T N -0.201 114.381 114.554 0.046 0.000 2.469 254 T HA -0.262 4.088 4.350 0.000 0.000 0.254 254 T C 0.822 175.552 174.700 0.050 0.000 1.214 254 T CA 2.068 64.195 62.100 0.044 0.000 1.202 254 T CB -0.722 68.166 68.868 0.033 0.000 0.864 254 T HN 0.419 nan 8.240 nan 0.000 0.408 255 K N -0.073 120.350 120.400 0.040 0.000 3.495 255 K HA -0.140 4.180 4.320 0.000 0.000 0.315 255 K C 0.741 177.357 176.600 0.026 0.000 1.301 255 K CA 1.071 57.377 56.287 0.033 0.000 0.985 255 K CB -1.910 30.617 32.500 0.044 0.000 1.244 255 K HN 0.953 nan 8.250 nan 0.000 0.433 256 G N -1.235 107.582 108.800 0.028 0.000 2.633 256 G HA2 -0.167 3.793 3.960 0.000 0.000 0.263 256 G HA3 -0.167 3.793 3.960 0.000 0.000 0.263 256 G C 0.281 175.196 174.900 0.025 0.000 1.310 256 G CA 0.265 45.378 45.100 0.022 0.000 0.914 256 G HN 0.528 nan 8.290 nan 0.000 0.569 257 L N -2.608 118.625 121.223 0.016 0.000 2.225 257 L HA 0.324 4.664 4.340 0.000 0.000 0.274 257 L C -0.286 176.588 176.870 0.006 0.000 0.571 257 L CA -0.683 54.165 54.840 0.014 0.000 1.210 257 L CB -0.043 42.034 42.059 0.030 0.000 1.661 257 L HN 0.658 nan 8.230 nan 0.000 0.348 258 K N 1.546 121.952 120.400 0.009 0.000 2.524 258 K HA 0.323 4.643 4.320 0.000 0.000 0.279 258 K C -0.701 175.899 176.600 -0.000 0.000 0.993 258 K CA 0.740 57.029 56.287 0.004 0.000 1.030 258 K CB 0.364 32.869 32.500 0.009 0.000 0.891 258 K HN 0.620 nan 8.250 nan 0.000 0.488 259 T N 0.790 115.341 114.554 -0.005 0.000 2.646 259 T HA 0.302 4.652 4.350 0.000 0.000 0.297 259 T C 0.184 174.877 174.700 -0.012 0.000 1.363 259 T CA -0.991 61.103 62.100 -0.010 0.000 1.056 259 T CB 1.157 70.017 68.868 -0.014 0.000 1.779 259 T HN 0.601 nan 8.240 nan 0.000 0.459 260 R N 0.477 120.967 120.500 -0.016 0.000 3.950 260 R HA -0.194 4.146 4.340 0.000 0.000 0.351 260 R C 0.346 176.639 176.300 -0.013 0.000 0.245 260 R CA 2.062 58.153 56.100 -0.016 0.000 1.155 260 R CB -1.418 28.873 30.300 -0.014 0.000 0.980 260 R HN 1.011 nan 8.270 nan 0.000 0.569 261 R N 0.275 120.770 120.500 -0.009 0.000 3.683 261 R HA -0.147 4.193 4.340 0.000 0.000 0.557 261 R C -0.941 175.357 176.300 -0.004 0.000 0.304 261 R CA 1.973 58.070 56.100 -0.005 0.000 1.724 261 R CB -0.327 29.971 30.300 -0.002 0.000 1.069 261 R HN 0.527 nan 8.270 nan 0.000 0.564 262 K N 2.744 123.145 120.400 0.000 0.000 2.218 262 K HA 0.376 4.696 4.320 0.000 0.000 0.276 262 K C 0.333 176.937 176.600 0.007 0.000 1.022 262 K CA 0.054 56.343 56.287 0.002 0.000 0.946 262 K CB 0.948 33.452 32.500 0.008 0.000 1.000 262 K HN 0.667 nan 8.250 nan 0.000 0.468 263 R N 1.542 122.045 120.500 0.005 0.000 3.853 263 R HA -0.259 4.081 4.340 0.000 0.000 0.500 263 R C -1.135 175.167 176.300 0.003 0.000 0.241 263 R CA 1.065 57.173 56.100 0.013 0.000 1.562 263 R CB -0.258 30.060 30.300 0.030 0.000 1.072 263 R HN 0.907 nan 8.270 nan 0.000 0.532 264 K N -0.921 119.481 120.400 0.003 0.000 3.077 264 K HA -0.222 4.098 4.320 0.000 0.000 0.264 264 K C -0.050 176.538 176.600 -0.021 0.000 1.008 264 K CA 1.480 57.762 56.287 -0.009 0.000 0.740 264 K CB -1.529 30.967 32.500 -0.006 0.000 1.273 264 K HN 0.795 nan 8.250 nan 0.000 0.477 265 T N -5.041 109.500 114.554 -0.022 0.000 3.253 265 T HA 0.212 4.562 4.350 0.000 0.000 0.299 265 T C 0.394 175.076 174.700 -0.031 0.000 0.927 265 T CA 0.118 62.201 62.100 -0.028 0.000 0.926 265 T CB 1.044 69.898 68.868 -0.023 0.000 1.183 265 T HN 0.098 nan 8.240 nan 0.000 0.557 266 S N 0.799 116.483 115.700 -0.027 0.000 2.923 266 S HA 0.169 4.639 4.470 0.000 0.000 0.193 266 S C -1.364 173.233 174.600 -0.006 0.000 0.775 266 S CA -0.193 57.994 58.200 -0.022 0.000 1.205 266 S CB 0.062 63.252 63.200 -0.017 0.000 1.330 266 S HN 0.290 nan 8.310 nan 0.000 0.555 267 D N 1.529 121.922 120.400 -0.011 0.000 2.938 267 D HA 0.379 5.019 4.640 0.000 0.000 0.369 267 D C 0.533 176.829 176.300 -0.007 0.000 1.301 267 D CA -0.221 53.786 54.000 0.010 0.000 0.805 267 D CB 0.301 41.114 40.800 0.022 0.000 1.161 267 D HN 0.208 nan 8.370 nan 0.000 0.474 268 R N -0.365 120.098 120.500 -0.062 0.000 3.038 268 R HA 0.398 4.738 4.340 0.000 0.000 0.263 268 R C 0.094 176.371 176.300 -0.038 0.000 1.208 268 R CA -0.083 55.913 56.100 -0.172 0.000 1.116 268 R CB -0.074 29.956 30.300 -0.451 0.000 1.045 268 R HN 0.091 nan 8.270 nan 0.000 0.549 269 F N 0.264 120.214 119.950 0.000 0.000 2.259 269 F HA -0.134 4.393 4.527 0.000 0.000 0.309 269 F C 0.681 176.481 175.800 -0.000 0.000 1.079 269 F CA 0.320 58.320 58.000 -0.000 0.000 1.099 269 F CB -0.819 38.180 39.000 -0.001 0.000 1.521 269 F HN 0.470 nan 8.300 nan 0.000 0.783 270 I N -1.258 119.400 120.570 0.147 0.000 4.442 270 I HA 0.271 4.441 4.170 0.000 0.000 0.331 270 I C 0.275 176.435 176.117 0.072 0.000 1.364 270 I CA -0.046 61.307 61.300 0.089 0.000 1.207 270 I CB -0.721 37.308 38.000 0.049 0.000 1.298 270 I HN -0.039 nan 8.210 nan 0.000 0.463 271 V N 3.714 123.681 119.914 0.089 0.000 2.720 271 V HA 0.083 4.203 4.120 0.000 0.000 0.307 271 V C 1.076 177.200 176.094 0.050 0.000 1.071 271 V CA 1.046 63.386 62.300 0.067 0.000 1.199 271 V CB 0.206 32.078 31.823 0.081 0.000 0.900 271 V HN 0.674 nan 8.190 nan 0.000 0.494 272 T N 4.379 118.955 114.554 0.036 0.000 2.853 272 T HA 0.600 4.950 4.350 0.000 0.000 0.317 272 T C -0.071 174.642 174.700 0.022 0.000 1.059 272 T CA -0.575 61.541 62.100 0.026 0.000 0.954 272 T CB 0.666 69.546 68.868 0.021 0.000 0.994 272 T HN 0.918 nan 8.240 nan 0.000 0.479 273 R N 0.000 120.512 120.500 0.020 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.109 56.100 0.016 0.000 0.921 273 R CB 0.000 30.307 30.300 0.012 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535