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 3nh7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFS NYTLNWVRQA PGKGLEWVSY DATA SEQUENCE TSSSGSLTGY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARER DATA SEQUENCE WHVRGYFDHW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX XXAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSXXXXXXT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 2 V N 1.841 121.644 119.914 -0.184 0.000 2.790 2 V HA -0.110 4.010 4.120 0.000 0.000 0.304 2 V C 0.370 176.405 176.094 -0.099 0.000 1.142 2 V CA 0.821 62.962 62.300 -0.266 0.000 1.282 2 V CB 0.547 31.794 31.823 -0.960 0.000 0.877 2 V HN 0.747 nan 8.190 nan 0.000 0.504 3 Q N 3.446 123.267 119.800 0.035 0.000 2.397 3 Q HA 0.744 5.084 4.340 0.000 0.000 0.275 3 Q C -1.415 174.646 176.000 0.102 0.000 1.090 3 Q CA -0.837 55.002 55.803 0.059 0.000 0.809 3 Q CB 2.634 31.405 28.738 0.055 0.000 1.362 3 Q HN 0.625 nan 8.270 nan 0.000 0.431 4 L N 2.207 123.480 121.223 0.083 0.000 2.482 4 L HA 0.541 4.881 4.340 0.000 0.000 0.269 4 L C -1.231 175.684 176.870 0.075 0.000 0.967 4 L CA -0.862 54.026 54.840 0.079 0.000 0.851 4 L CB 2.133 44.232 42.059 0.066 0.000 1.242 4 L HN 0.365 nan 8.230 nan 0.000 0.404 5 V N 2.235 122.179 119.914 0.051 0.000 2.409 5 V HA 0.501 4.621 4.120 0.000 0.000 0.290 5 V C -0.401 175.740 176.094 0.079 0.000 1.017 5 V CA -0.233 62.109 62.300 0.070 0.000 0.841 5 V CB 1.843 33.700 31.823 0.056 0.000 1.003 5 V HN 0.738 nan 8.190 nan 0.000 0.426 6 E N 4.432 124.712 120.200 0.132 0.000 2.366 6 E HA 0.678 5.028 4.350 0.000 0.000 0.266 6 E C 0.162 176.842 176.600 0.133 0.000 1.051 6 E CA 0.182 56.694 56.400 0.186 0.000 0.884 6 E CB 1.361 31.229 29.700 0.280 0.000 1.006 6 E HN 1.069 nan 8.360 nan 0.000 0.417 7 S N -0.123 115.650 115.700 0.122 0.000 2.615 7 S HA 0.699 5.169 4.470 0.000 0.000 0.269 7 S C 0.561 175.189 174.600 0.046 0.000 1.161 7 S CA -0.440 57.803 58.200 0.072 0.000 0.817 7 S CB 1.468 64.700 63.200 0.053 0.000 1.131 7 S HN 1.051 nan 8.310 nan 0.000 0.467 8 G N -0.410 108.400 108.800 0.017 0.000 2.176 8 G HA2 -0.008 3.952 3.960 0.000 0.000 0.232 8 G HA3 -0.008 3.952 3.960 0.000 0.000 0.232 8 G C 0.838 175.703 174.900 -0.058 0.000 0.986 8 G CA 0.341 45.432 45.100 -0.016 0.000 0.643 8 G HN 1.522 nan 8.290 nan 0.000 0.522 9 G N -0.412 108.359 108.800 -0.048 0.000 2.441 9 G HA2 0.681 4.641 3.960 0.000 0.000 0.258 9 G HA3 0.681 4.641 3.960 0.000 0.000 0.258 9 G C 1.162 176.035 174.900 -0.044 0.000 1.487 9 G CA 1.684 46.741 45.100 -0.072 0.000 1.058 9 G HN 2.067 nan 8.290 nan 0.000 0.552 10 G N -2.189 106.598 108.800 -0.021 0.000 2.337 10 G HA2 0.098 4.058 3.960 0.000 0.000 0.197 10 G HA3 0.098 4.058 3.960 0.000 0.000 0.197 10 G C -0.778 174.125 174.900 0.005 0.000 1.238 10 G CA -0.296 44.805 45.100 0.002 0.000 1.119 10 G HN 0.841 nan 8.290 nan 0.000 0.514 11 L N 0.339 121.572 121.223 0.017 0.000 2.375 11 L HA 0.720 5.060 4.340 0.000 0.000 0.271 11 L C 0.257 177.123 176.870 -0.006 0.000 1.107 11 L CA -0.512 54.342 54.840 0.023 0.000 0.806 11 L CB 1.622 43.715 42.059 0.057 0.000 1.146 11 L HN 0.803 nan 8.230 nan 0.000 0.447 12 V N 0.879 120.784 119.914 -0.014 0.000 3.077 12 V HA 0.359 4.479 4.120 0.000 0.000 0.299 12 V C -0.739 175.334 176.094 -0.035 0.000 1.276 12 V CA -1.152 61.129 62.300 -0.032 0.000 0.993 12 V CB 1.561 33.352 31.823 -0.052 0.000 1.076 12 V HN 0.682 nan 8.190 nan 0.000 0.434 13 Q N 1.592 121.369 119.800 -0.039 0.000 2.382 13 Q HA 0.394 4.734 4.340 0.000 0.000 0.229 13 Q C -2.496 173.480 176.000 -0.040 0.000 1.006 13 Q CA -1.627 54.148 55.803 -0.045 0.000 0.916 13 Q CB 0.741 29.453 28.738 -0.043 0.000 1.235 13 Q HN 0.483 nan 8.270 nan 0.000 0.512 14 P HA 0.014 nan 4.420 nan 0.000 0.268 14 P C 0.225 177.509 177.300 -0.026 0.000 1.204 14 P CA 0.849 63.931 63.100 -0.030 0.000 0.768 14 P CB 0.515 32.194 31.700 -0.036 0.000 0.842 15 G N 1.725 110.515 108.800 -0.018 0.000 2.194 15 G HA2 -0.149 3.811 3.960 0.000 0.000 0.236 15 G HA3 -0.149 3.811 3.960 0.000 0.000 0.236 15 G C 0.620 175.506 174.900 -0.024 0.000 0.987 15 G CA -0.185 44.904 45.100 -0.018 0.000 0.635 15 G HN 0.871 nan 8.290 nan 0.000 0.520 16 G N -0.160 108.621 108.800 -0.031 0.000 2.621 16 G HA2 0.672 4.633 3.960 0.000 0.000 0.271 16 G HA3 0.672 4.633 3.960 0.000 0.000 0.271 16 G C 0.210 175.075 174.900 -0.058 0.000 1.236 16 G CA 0.785 45.859 45.100 -0.044 0.000 0.958 16 G HN 1.523 nan 8.290 nan 0.000 0.512 17 S N -1.198 114.455 115.700 -0.078 0.000 2.548 17 S HA 0.740 5.210 4.470 0.000 0.000 0.286 17 S C -0.788 173.726 174.600 -0.143 0.000 1.098 17 S CA -0.801 57.328 58.200 -0.119 0.000 0.930 17 S CB 1.954 65.087 63.200 -0.112 0.000 1.070 17 S HN 0.496 nan 8.310 nan 0.000 0.480 18 L N 1.141 122.238 121.223 -0.210 0.000 2.323 18 L HA 0.688 5.028 4.340 0.000 0.000 0.265 18 L C -0.256 176.457 176.870 -0.261 0.000 1.012 18 L CA -0.970 53.742 54.840 -0.213 0.000 0.820 18 L CB 2.266 44.180 42.059 -0.241 0.000 1.334 18 L HN 0.757 nan 8.230 nan 0.000 0.427 19 R N 1.779 122.158 120.500 -0.202 0.000 2.360 19 R HA 0.598 4.938 4.340 0.000 0.000 0.318 19 R C -1.532 174.674 176.300 -0.157 0.000 0.950 19 R CA -0.471 55.515 56.100 -0.190 0.000 0.837 19 R CB 0.893 31.126 30.300 -0.112 0.000 1.165 19 R HN 0.516 nan 8.270 nan 0.000 0.458 20 L N 3.224 124.298 121.223 -0.247 0.000 2.350 20 L HA 0.475 4.815 4.340 0.000 0.000 0.275 20 L C -0.206 176.718 176.870 0.090 0.000 1.099 20 L CA -0.704 54.030 54.840 -0.176 0.000 0.808 20 L CB 1.735 43.494 42.059 -0.500 0.000 1.149 20 L HN 0.695 nan 8.230 nan 0.000 0.442 21 S N 0.985 116.783 115.700 0.162 0.000 2.568 21 S HA 0.622 5.092 4.470 0.000 0.000 0.302 21 S C -0.617 174.097 174.600 0.189 0.000 1.082 21 S CA -0.759 57.528 58.200 0.144 0.000 1.009 21 S CB 2.075 65.317 63.200 0.069 0.000 1.069 21 S HN 0.813 nan 8.310 nan 0.000 0.500 22 c N 1.005 119.645 118.600 0.066 0.000 2.446 22 c HA 0.868 5.438 4.570 0.000 0.000 0.329 22 c C -0.016 174.004 174.090 -0.115 0.000 1.166 22 c CA -0.772 55.560 56.329 0.006 0.000 1.341 22 c CB -0.433 42.065 42.510 -0.020 0.000 1.970 22 c HN 1.004 nan 8.230 nan 0.000 0.452 23 A N 4.059 126.820 122.820 -0.099 0.000 2.309 23 A HA 0.767 5.087 4.320 0.000 0.000 0.290 23 A C 0.525 178.025 177.584 -0.140 0.000 1.206 23 A CA 0.378 52.315 52.037 -0.167 0.000 0.850 23 A CB 0.223 19.154 19.000 -0.115 0.000 1.118 23 A HN 2.127 nan 8.150 nan 0.000 0.523 24 A N 2.561 125.222 122.820 -0.266 0.000 2.282 24 A HA 0.904 5.224 4.320 0.000 0.000 0.319 24 A C 0.345 177.827 177.584 -0.171 0.000 1.121 24 A CA 0.195 52.170 52.037 -0.103 0.000 0.836 24 A CB 0.681 19.641 19.000 -0.067 0.000 1.146 24 A HN 2.191 nan 8.150 nan 0.000 0.494 25 S N -1.499 114.201 115.700 0.000 0.000 2.595 25 S HA 0.606 5.076 4.470 0.000 0.000 0.270 25 S C 0.299 174.978 174.600 0.133 0.000 1.145 25 S CA 0.162 58.334 58.200 -0.046 0.000 0.825 25 S CB 0.698 63.876 63.200 -0.037 0.000 1.107 25 S HN 2.642 nan 8.310 nan 0.000 0.461 26 G N 0.129 108.972 108.800 0.073 0.000 2.162 26 G HA2 -0.075 3.885 3.960 0.000 0.000 0.260 26 G HA3 -0.075 3.885 3.960 0.000 0.000 0.260 26 G C -0.234 174.819 174.900 0.255 0.000 0.976 26 G CA 0.841 46.018 45.100 0.127 0.000 0.655 26 G HN 2.069 nan 8.290 nan 0.000 0.533 27 F N -1.951 117.989 119.950 -0.017 0.000 2.654 27 F HA 0.722 5.250 4.527 0.002 0.000 0.308 27 F C -0.117 175.754 175.800 0.117 0.000 1.108 27 F CA -1.309 56.705 58.000 0.023 0.000 0.957 27 F CB 0.935 39.880 39.000 -0.091 0.000 1.309 27 F HN 0.342 nan 8.300 nan 0.000 0.446 28 T N 3.664 118.314 114.554 0.160 0.000 2.933 28 T HA 0.056 4.406 4.350 0.000 0.000 0.263 28 T C 0.991 175.737 174.700 0.077 0.000 0.925 28 T CA 0.054 62.198 62.100 0.073 0.000 1.156 28 T CB -1.026 67.914 68.868 0.120 0.000 0.916 28 T HN 0.611 nan 8.240 nan 0.000 0.601 29 F N 4.672 124.366 119.950 -0.427 0.000 2.045 29 F HA -0.220 4.305 4.527 -0.002 0.000 0.297 29 F C 2.492 178.297 175.800 0.008 0.000 1.114 29 F CA 2.634 60.360 58.000 -0.455 0.000 1.207 29 F CB -0.924 37.807 39.000 -0.448 0.000 0.964 29 F HN 0.698 nan 8.300 nan 0.000 0.486 30 S N -0.773 114.891 115.700 -0.060 0.000 2.641 30 S HA -0.143 4.327 4.470 0.000 0.000 0.239 30 S C 1.223 175.761 174.600 -0.104 0.000 0.972 30 S CA 0.999 59.113 58.200 -0.143 0.000 0.954 30 S CB -1.260 61.931 63.200 -0.016 0.000 0.767 30 S HN 0.670 nan 8.310 nan 0.000 0.539 31 N N -0.515 118.163 118.700 -0.037 0.000 2.280 31 N HA 0.205 4.945 4.740 0.000 0.000 0.192 31 N C -1.118 174.157 175.510 -0.391 0.000 1.109 31 N CA 0.065 53.007 53.050 -0.181 0.000 0.855 31 N CB 0.361 38.730 38.487 -0.197 0.000 0.974 31 N HN 0.422 nan 8.380 nan 0.000 0.482 32 Y N -0.488 119.775 120.300 -0.062 0.000 2.524 32 Y HA 0.257 4.807 4.550 0.001 0.000 0.347 32 Y C 0.102 175.942 175.900 -0.100 0.000 1.005 32 Y CA -0.896 57.180 58.100 -0.040 0.000 1.025 32 Y CB 1.615 40.116 38.460 0.069 0.000 1.275 32 Y HN -0.268 nan 8.280 nan 0.000 0.460 33 T N 4.415 119.038 114.554 0.115 0.000 2.897 33 T HA 0.398 4.749 4.350 0.000 0.000 0.294 33 T C -0.619 174.127 174.700 0.075 0.000 1.004 33 T CA -0.334 61.821 62.100 0.092 0.000 1.106 33 T CB 0.231 69.179 68.868 0.135 0.000 0.949 33 T HN 0.177 nan 8.240 nan 0.000 0.520 34 L N 3.507 124.745 121.223 0.025 0.000 2.342 34 L HA 0.551 4.891 4.340 0.000 0.000 0.271 34 L C 0.273 177.086 176.870 -0.095 0.000 1.008 34 L CA -0.600 54.194 54.840 -0.077 0.000 0.818 34 L CB 1.829 43.827 42.059 -0.100 0.000 1.296 34 L HN 0.652 nan 8.230 nan 0.000 0.427 35 N N 1.004 119.523 118.700 -0.303 0.000 2.265 35 N HA 0.397 5.138 4.740 0.000 0.000 0.300 35 N C -1.555 173.655 175.510 -0.501 0.000 1.148 35 N CA -0.437 52.441 53.050 -0.288 0.000 0.772 35 N CB 2.355 40.587 38.487 -0.426 0.000 1.434 35 N HN 0.417 nan 8.380 nan 0.000 0.481 36 W N 0.943 122.143 121.300 -0.168 0.000 2.478 36 W HA 0.542 5.203 4.660 0.001 0.000 0.318 36 W C -0.368 176.069 176.519 -0.137 0.000 1.062 36 W CA -0.493 56.798 57.345 -0.090 0.000 1.210 36 W CB 1.295 30.764 29.460 0.014 0.000 1.325 36 W HN -0.022 nan 8.180 nan 0.000 0.496 37 V N 4.310 124.376 119.914 0.254 0.000 2.789 37 V HA 0.612 4.732 4.120 0.000 0.000 0.311 37 V C -0.127 176.152 176.094 0.307 0.000 1.073 37 V CA -1.273 61.189 62.300 0.269 0.000 0.921 37 V CB 1.825 33.823 31.823 0.292 0.000 1.009 37 V HN 0.621 nan 8.190 nan 0.000 0.426 38 R N 2.917 123.497 120.500 0.132 0.000 2.930 38 R HA 0.831 5.171 4.340 0.000 0.000 0.257 38 R C -1.315 174.997 176.300 0.020 0.000 1.107 38 R CA -0.892 55.116 56.100 -0.152 0.000 0.999 38 R CB 2.410 32.239 30.300 -0.785 0.000 1.209 38 R HN 0.648 nan 8.270 nan 0.000 0.486 39 Q N 0.951 120.711 119.800 -0.067 0.000 2.371 39 Q HA 0.387 4.728 4.340 0.000 0.000 0.244 39 Q C -1.692 174.311 176.000 0.004 0.000 0.882 39 Q CA -0.479 55.353 55.803 0.048 0.000 0.866 39 Q CB 2.267 31.114 28.738 0.181 0.000 1.399 39 Q HN 0.857 nan 8.270 nan 0.000 0.432 40 A N 4.784 127.616 122.820 0.020 0.000 2.425 40 A HA 0.507 4.827 4.320 0.000 0.000 0.249 40 A C -2.288 175.323 177.584 0.046 0.000 1.084 40 A CA -1.012 51.041 52.037 0.028 0.000 0.781 40 A CB -0.159 18.861 19.000 0.034 0.000 1.019 40 A HN 0.521 nan 8.150 nan 0.000 0.490 41 P HA 0.101 nan 4.420 nan 0.000 0.257 41 P C 1.045 178.383 177.300 0.064 0.000 1.162 41 P CA 2.057 65.195 63.100 0.063 0.000 0.762 41 P CB 0.162 31.907 31.700 0.075 0.000 0.753 42 G N 1.778 110.618 108.800 0.066 0.000 2.175 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 42 G C 0.492 175.426 174.900 0.056 0.000 0.979 42 G CA 0.319 45.456 45.100 0.061 0.000 0.663 42 G HN 0.472 nan 8.290 nan 0.000 0.533 43 K N -0.006 120.428 120.400 0.058 0.000 2.651 43 K HA 0.702 5.023 4.320 0.000 0.000 0.283 43 K C 1.111 177.750 176.600 0.065 0.000 1.018 43 K CA 0.062 56.382 56.287 0.056 0.000 1.127 43 K CB -0.190 32.342 32.500 0.053 0.000 1.501 43 K HN 0.344 nan 8.250 nan 0.000 0.608 44 G N 0.082 108.924 108.800 0.070 0.000 2.552 44 G HA2 0.513 4.474 3.960 0.000 0.000 0.318 44 G HA3 0.513 4.474 3.960 0.000 0.000 0.318 44 G C -0.519 174.451 174.900 0.117 0.000 1.240 44 G CA -0.811 44.340 45.100 0.084 0.000 1.002 44 G HN 0.235 nan 8.290 nan 0.000 0.493 45 L N 0.313 121.622 121.223 0.144 0.000 2.367 45 L HA 0.334 4.674 4.340 0.000 0.000 0.275 45 L C 0.366 177.368 176.870 0.219 0.000 1.129 45 L CA -0.005 54.964 54.840 0.215 0.000 0.839 45 L CB 1.044 43.263 42.059 0.267 0.000 1.133 45 L HN 0.556 nan 8.230 nan 0.000 0.453 46 E N 3.264 123.601 120.200 0.229 0.000 2.218 46 E HA 0.127 4.477 4.350 0.000 0.000 0.263 46 E C -1.377 175.417 176.600 0.324 0.000 0.879 46 E CA -0.825 55.721 56.400 0.244 0.000 0.762 46 E CB 1.242 31.038 29.700 0.159 0.000 1.166 46 E HN 0.486 nan 8.360 nan 0.000 0.415 47 W N 5.552 126.973 121.300 0.201 0.000 2.216 47 W HA 0.179 4.839 4.660 -0.001 0.000 0.326 47 W C -0.314 176.335 176.519 0.217 0.000 1.319 47 W CA -0.022 57.457 57.345 0.223 0.000 1.213 47 W CB 1.012 30.617 29.460 0.242 0.000 1.171 47 W HN 0.395 nan 8.180 nan 0.000 0.557 48 V N 3.770 123.429 119.914 -0.425 0.000 2.806 48 V HA 0.174 4.294 4.120 0.000 0.000 0.239 48 V C 0.314 175.842 176.094 -0.943 0.000 1.113 48 V CA 1.022 63.087 62.300 -0.392 0.000 1.137 48 V CB 0.305 32.153 31.823 0.042 0.000 0.865 48 V HN 0.577 nan 8.190 nan 0.000 0.482 49 S N -0.992 113.916 115.700 -1.321 0.000 2.586 49 S HA 0.553 5.024 4.470 0.000 0.000 0.277 49 S C -1.956 172.493 174.600 -0.251 0.000 1.131 49 S CA -0.590 57.108 58.200 -0.836 0.000 0.848 49 S CB 1.589 64.648 63.200 -0.236 0.000 1.091 49 S HN 0.458 nan 8.310 nan 0.000 0.453 50 Y N 0.518 120.798 120.300 -0.034 0.000 2.545 50 Y HA 0.859 5.409 4.550 -0.001 0.000 0.348 50 Y C -0.711 175.196 175.900 0.012 0.000 1.002 50 Y CA -0.715 57.465 58.100 0.134 0.000 1.039 50 Y CB 1.638 40.327 38.460 0.382 0.000 1.271 50 Y HN 0.566 nan 8.280 nan 0.000 0.467 51 T N 1.435 115.991 114.554 0.004 0.000 2.861 51 T HA 0.479 4.830 4.350 0.000 0.000 0.287 51 T C -0.188 174.613 174.700 0.168 0.000 1.003 51 T CA -0.759 61.292 62.100 -0.082 0.000 0.977 51 T CB 1.256 70.111 68.868 -0.022 0.000 0.996 51 T HN 0.954 nan 8.240 nan 0.000 0.448 52 S N 1.784 117.586 115.700 0.171 0.000 2.598 52 S HA 0.096 4.566 4.470 0.000 0.000 0.256 52 S C 1.890 176.507 174.600 0.029 0.000 1.350 52 S CA 0.126 58.421 58.200 0.160 0.000 0.984 52 S CB 0.246 63.521 63.200 0.125 0.000 0.930 52 S HN 0.970 nan 8.310 nan 0.000 0.577 53 S N 1.044 116.727 115.700 -0.028 0.000 2.365 53 S HA -0.192 4.279 4.470 0.000 0.000 0.225 53 S C 1.947 176.497 174.600 -0.084 0.000 1.039 53 S CA 1.504 59.649 58.200 -0.091 0.000 1.033 53 S CB -1.531 61.597 63.200 -0.120 0.000 0.887 53 S HN 1.345 nan 8.310 nan 0.000 0.447 54 S N 0.594 116.264 115.700 -0.049 0.000 2.603 54 S HA 0.390 4.860 4.470 0.000 0.000 0.220 54 S C 1.601 176.195 174.600 -0.009 0.000 0.967 54 S CA 0.710 58.891 58.200 -0.031 0.000 0.920 54 S CB -0.766 62.420 63.200 -0.024 0.000 0.773 54 S HN 1.627 nan 8.310 nan 0.000 0.529 55 G N 1.028 109.824 108.800 -0.007 0.000 2.184 55 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 55 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 55 G C 1.058 175.963 174.900 0.008 0.000 0.975 55 G CA 0.932 46.038 45.100 0.010 0.000 0.642 55 G HN 1.372 nan 8.290 nan 0.000 0.536 56 S N -1.368 114.336 115.700 0.008 0.000 2.470 56 S HA 0.536 5.006 4.470 0.000 0.000 0.222 56 S C 0.819 175.425 174.600 0.010 0.000 1.024 56 S CA 0.439 58.646 58.200 0.011 0.000 0.931 56 S CB 0.319 63.527 63.200 0.012 0.000 0.791 56 S HN 0.352 nan 8.310 nan 0.000 0.513 57 L N 1.638 122.872 121.223 0.018 0.000 2.322 57 L HA 0.734 5.074 4.340 0.000 0.000 0.279 57 L C 0.075 176.846 176.870 -0.165 0.000 1.036 57 L CA 0.206 55.065 54.840 0.031 0.000 0.807 57 L CB 1.341 43.506 42.059 0.177 0.000 1.226 57 L HN 0.185 nan 8.230 nan 0.000 0.433 58 T N 1.051 115.405 114.554 -0.333 0.000 2.894 58 T HA 0.844 5.195 4.350 0.000 0.000 0.309 58 T C -0.855 173.406 174.700 -0.732 0.000 1.208 58 T CA -0.487 61.216 62.100 -0.661 0.000 1.016 58 T CB 1.945 70.649 68.868 -0.273 0.000 1.192 58 T HN 0.848 nan 8.240 nan 0.000 0.491 59 G N 1.601 109.803 108.800 -0.997 0.000 2.732 59 G HA2 0.650 4.610 3.960 0.000 0.000 0.296 59 G HA3 0.650 4.610 3.960 0.000 0.000 0.296 59 G C -2.473 172.243 174.900 -0.306 0.000 1.448 59 G CA -0.452 44.487 45.100 -0.268 0.000 0.911 59 G HN 0.540 nan 8.290 nan 0.000 0.528 60 Y N -0.151 120.318 120.300 0.282 0.000 2.581 60 Y HA 0.710 5.260 4.550 0.001 0.000 0.345 60 Y C 0.509 176.551 175.900 0.236 0.000 1.036 60 Y CA -0.736 57.406 58.100 0.069 0.000 1.042 60 Y CB 2.422 40.891 38.460 0.014 0.000 1.289 60 Y HN 0.836 nan 8.280 nan 0.000 0.471 61 A N 1.005 123.975 122.820 0.250 0.000 2.366 61 A HA 0.246 4.566 4.320 0.000 0.000 0.272 61 A C 0.669 178.349 177.584 0.160 0.000 1.135 61 A CA -0.409 51.814 52.037 0.310 0.000 0.804 61 A CB 0.073 19.216 19.000 0.240 0.000 1.064 61 A HN 0.902 nan 8.150 nan 0.000 0.499 62 D N 1.801 122.297 120.400 0.159 0.000 2.218 62 D HA -0.218 4.422 4.640 0.000 0.000 0.194 62 D C 2.170 178.468 176.300 -0.003 0.000 1.007 62 D CA 2.387 56.431 54.000 0.073 0.000 0.879 62 D CB -0.132 40.714 40.800 0.076 0.000 0.918 62 D HN 0.703 nan 8.370 nan 0.000 0.449 63 S N -0.693 115.004 115.700 -0.006 0.000 2.547 63 S HA -0.056 4.415 4.470 0.000 0.000 0.235 63 S C 1.826 176.299 174.600 -0.213 0.000 0.980 63 S CA 1.007 59.164 58.200 -0.072 0.000 0.941 63 S CB 0.041 63.221 63.200 -0.033 0.000 0.763 63 S HN 0.303 nan 8.310 nan 0.000 0.532 64 V N -3.593 116.163 119.914 -0.263 0.000 3.480 64 V HA 0.407 4.527 4.120 0.000 0.000 0.263 64 V C 0.385 176.210 176.094 -0.447 0.000 1.442 64 V CA -0.535 61.413 62.300 -0.586 0.000 1.053 64 V CB -0.597 30.653 31.823 -0.955 0.000 0.846 64 V HN 0.174 nan 8.190 nan 0.000 0.440 65 K N 1.579 121.829 120.400 -0.251 0.000 2.547 65 K HA 0.131 4.451 4.320 0.000 0.000 0.275 65 K C 1.393 177.833 176.600 -0.267 0.000 1.001 65 K CA 1.652 57.780 56.287 -0.266 0.000 1.111 65 K CB -0.117 32.335 32.500 -0.079 0.000 0.832 65 K HN 1.032 nan 8.250 nan 0.000 0.485 66 G N 3.527 112.136 108.800 -0.319 0.000 2.253 66 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 66 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 66 G C 0.865 175.682 174.900 -0.138 0.000 0.998 66 G CA 0.523 45.509 45.100 -0.190 0.000 0.621 66 G HN 0.713 nan 8.290 nan 0.000 0.524 67 R N -1.267 119.151 120.500 -0.137 0.000 2.287 67 R HA 0.381 4.722 4.340 0.000 0.000 0.197 67 R C 0.020 176.517 176.300 0.328 0.000 0.900 67 R CA 0.228 56.350 56.100 0.036 0.000 1.052 67 R CB 0.453 30.747 30.300 -0.011 0.000 1.117 67 R HN 0.264 nan 8.270 nan 0.000 0.568 68 F N 0.990 120.804 119.950 -0.227 0.000 2.469 68 F HA 0.402 4.930 4.527 0.000 0.000 0.332 68 F C 0.068 175.741 175.800 -0.212 0.000 1.103 68 F CA -1.299 56.590 58.000 -0.184 0.000 0.979 68 F CB 2.033 40.964 39.000 -0.115 0.000 1.137 68 F HN -0.301 nan 8.300 nan 0.000 0.463 69 T N 4.596 119.209 114.554 0.098 0.000 2.847 69 T HA 0.467 4.817 4.350 0.000 0.000 0.291 69 T C -0.105 174.740 174.700 0.242 0.000 0.998 69 T CA -0.386 61.815 62.100 0.169 0.000 0.967 69 T CB 1.343 70.253 68.868 0.071 0.000 0.954 69 T HN 0.480 nan 8.240 nan 0.000 0.441 70 I N 3.378 124.191 120.570 0.406 0.000 2.764 70 I HA 0.608 4.778 4.170 0.000 0.000 0.294 70 I C 0.219 176.473 176.117 0.229 0.000 1.045 70 I CA 0.408 61.879 61.300 0.285 0.000 1.340 70 I CB 0.736 38.839 38.000 0.172 0.000 1.436 70 I HN 0.875 nan 8.210 nan 0.000 0.567 71 S N 5.781 121.648 115.700 0.278 0.000 2.636 71 S HA 0.662 5.133 4.470 0.000 0.000 0.266 71 S C -1.130 173.672 174.600 0.337 0.000 1.147 71 S CA -1.134 57.217 58.200 0.251 0.000 0.815 71 S CB 1.762 65.085 63.200 0.205 0.000 1.119 71 S HN 0.900 nan 8.310 nan 0.000 0.470 72 R N -0.196 120.482 120.500 0.297 0.000 2.774 72 R HA 0.796 5.136 4.340 0.000 0.000 0.272 72 R C -2.219 174.274 176.300 0.322 0.000 1.000 72 R CA -0.756 55.537 56.100 0.322 0.000 0.906 72 R CB 1.429 31.873 30.300 0.240 0.000 1.227 72 R HN 0.547 nan 8.270 nan 0.000 0.468 73 D N 0.840 121.441 120.400 0.335 0.000 2.420 73 D HA 0.231 4.871 4.640 0.000 0.000 0.255 73 D C -0.441 176.004 176.300 0.242 0.000 1.185 73 D CA -0.561 53.594 54.000 0.258 0.000 0.904 73 D CB 1.071 42.032 40.800 0.267 0.000 1.102 73 D HN 0.567 nan 8.370 nan 0.000 0.534 74 N N 1.244 120.088 118.700 0.241 0.000 2.519 74 N HA -0.098 4.642 4.740 0.000 0.000 0.186 74 N C 1.391 176.990 175.510 0.148 0.000 1.062 74 N CA 0.310 53.522 53.050 0.270 0.000 0.910 74 N CB 0.328 38.919 38.487 0.174 0.000 0.958 74 N HN 0.263 nan 8.380 nan 0.000 0.445 75 S N 0.832 116.587 115.700 0.092 0.000 2.349 75 S HA -0.026 4.444 4.470 0.000 0.000 0.216 75 S C 1.017 175.618 174.600 0.002 0.000 1.033 75 S CA 1.050 59.276 58.200 0.043 0.000 1.021 75 S CB 0.146 63.372 63.200 0.044 0.000 0.968 75 S HN 0.319 nan 8.310 nan 0.000 0.426 76 K N 1.341 121.736 120.400 -0.008 0.000 2.400 76 K HA 0.158 4.479 4.320 0.000 0.000 0.253 76 K C -0.109 176.374 176.600 -0.195 0.000 1.076 76 K CA 0.066 56.305 56.287 -0.079 0.000 0.887 76 K CB 0.128 32.599 32.500 -0.049 0.000 1.168 76 K HN 0.072 nan 8.250 nan 0.000 0.505 77 N N 0.775 119.239 118.700 -0.393 0.000 2.791 77 N HA 0.192 4.932 4.740 0.000 0.000 0.265 77 N C -1.644 173.177 175.510 -1.149 0.000 1.580 77 N CA -0.064 52.449 53.050 -0.896 0.000 0.809 77 N CB 1.340 39.389 38.487 -0.730 0.000 1.178 77 N HN 0.383 nan 8.380 nan 0.000 0.499 78 T N 0.742 114.769 114.554 -0.877 0.000 2.921 78 T HA 0.392 4.742 4.350 0.000 0.000 0.297 78 T C -0.617 173.856 174.700 -0.379 0.000 1.013 78 T CA -0.487 61.262 62.100 -0.585 0.000 0.990 78 T CB 2.107 70.695 68.868 -0.468 0.000 1.023 78 T HN 0.145 nan 8.240 nan 0.000 0.447 79 L N 3.476 124.530 121.223 -0.281 0.000 2.334 79 L HA 0.774 5.115 4.340 0.000 0.000 0.276 79 L C -1.738 175.045 176.870 -0.145 0.000 1.014 79 L CA -0.474 54.342 54.840 -0.039 0.000 0.815 79 L CB 0.850 42.968 42.059 0.098 0.000 1.268 79 L HN 0.655 nan 8.230 nan 0.000 0.428 80 Y N 4.294 124.799 120.300 0.341 0.000 2.562 80 Y HA 0.723 5.272 4.550 -0.001 0.000 0.343 80 Y C -0.856 175.240 175.900 0.327 0.000 1.025 80 Y CA -0.874 57.407 58.100 0.301 0.000 1.082 80 Y CB 2.024 40.561 38.460 0.129 0.000 1.264 80 Y HN 0.568 nan 8.280 nan 0.000 0.478 81 L N 2.407 123.708 121.223 0.131 0.000 2.504 81 L HA 0.428 4.768 4.340 0.000 0.000 0.265 81 L C -1.275 175.382 176.870 -0.354 0.000 0.975 81 L CA -0.588 54.077 54.840 -0.292 0.000 0.864 81 L CB 1.465 42.807 42.059 -1.196 0.000 1.212 81 L HN 0.618 nan 8.230 nan 0.000 0.416 82 Q N 4.762 124.432 119.800 -0.218 0.000 2.344 82 Q HA 0.439 4.779 4.340 0.000 0.000 0.253 82 Q C -1.055 174.705 176.000 -0.399 0.000 1.050 82 Q CA 0.546 56.197 55.803 -0.254 0.000 0.912 82 Q CB 0.794 29.449 28.738 -0.138 0.000 1.258 82 Q HN 0.695 nan 8.270 nan 0.000 0.443 83 M N 4.241 123.490 119.600 -0.586 0.000 2.080 83 M HA 0.337 4.817 4.480 0.000 0.000 0.350 83 M C -0.617 175.467 176.300 -0.359 0.000 1.143 83 M CA 0.078 54.849 55.300 -0.880 0.000 1.064 83 M CB 0.669 32.581 32.600 -1.148 0.000 1.429 83 M HN 0.576 nan 8.290 nan 0.000 0.418 84 N N 0.034 118.676 118.700 -0.096 0.000 2.485 84 N HA 0.417 5.158 4.740 0.000 0.000 0.280 84 N C -0.259 175.295 175.510 0.075 0.000 1.205 84 N CA -0.815 52.225 53.050 -0.016 0.000 0.959 84 N CB 1.282 39.757 38.487 -0.019 0.000 1.206 84 N HN 0.523 nan 8.380 nan 0.000 0.545 85 S N 0.163 115.878 115.700 0.025 0.000 3.550 85 S HA -0.163 4.307 4.470 0.000 0.000 0.372 85 S C -0.022 174.614 174.600 0.059 0.000 0.966 85 S CA 0.089 58.305 58.200 0.028 0.000 1.229 85 S CB -1.434 61.776 63.200 0.017 0.000 0.917 85 S HN 0.354 nan 8.310 nan 0.000 0.496 86 L N 0.997 122.250 121.223 0.050 0.000 2.467 86 L HA 0.291 4.631 4.340 0.000 0.000 0.270 86 L C 1.110 178.007 176.870 0.044 0.000 1.205 86 L CA 0.459 55.343 54.840 0.073 0.000 0.828 86 L CB 0.381 42.449 42.059 0.016 0.000 1.101 86 L HN 0.388 nan 8.230 nan 0.000 0.479 87 R N 1.383 121.917 120.500 0.057 0.000 2.888 87 R HA 0.501 4.842 4.340 0.000 0.000 0.264 87 R C 0.523 176.839 176.300 0.027 0.000 1.045 87 R CA -0.448 55.667 56.100 0.025 0.000 0.962 87 R CB 1.192 31.502 30.300 0.016 0.000 1.210 87 R HN 0.638 nan 8.270 nan 0.000 0.479 88 A N 1.019 123.842 122.820 0.003 0.000 1.917 88 A HA -0.219 4.102 4.320 0.000 0.000 0.219 88 A C 1.543 179.139 177.584 0.020 0.000 1.182 88 A CA 1.843 53.879 52.037 -0.002 0.000 0.633 88 A CB -0.488 18.496 19.000 -0.027 0.000 0.819 88 A HN 0.795 nan 8.150 nan 0.000 0.448 89 E N 0.693 120.907 120.200 0.023 0.000 2.267 89 E HA -0.150 4.200 4.350 0.000 0.000 0.197 89 E C 1.085 177.728 176.600 0.072 0.000 0.998 89 E CA 1.286 57.706 56.400 0.034 0.000 0.830 89 E CB -0.190 29.522 29.700 0.019 0.000 0.751 89 E HN 0.635 nan 8.360 nan 0.000 0.491 90 D N -0.042 120.424 120.400 0.109 0.000 2.347 90 D HA -0.061 4.580 4.640 0.000 0.000 0.213 90 D C 0.587 177.029 176.300 0.236 0.000 0.985 90 D CA 0.579 54.709 54.000 0.216 0.000 0.879 90 D CB -0.226 40.762 40.800 0.313 0.000 0.919 90 D HN 0.163 nan 8.370 nan 0.000 0.526 91 T N 0.061 114.698 114.554 0.139 0.000 2.829 91 T HA 0.381 4.731 4.350 0.000 0.000 0.293 91 T C -0.193 174.577 174.700 0.116 0.000 0.970 91 T CA -0.217 61.962 62.100 0.132 0.000 1.168 91 T CB 0.501 69.412 68.868 0.071 0.000 0.911 91 T HN 0.138 nan 8.240 nan 0.000 0.535 92 A N 3.920 126.825 122.820 0.141 0.000 2.549 92 A HA 0.547 4.867 4.320 0.000 0.000 0.291 92 A C -0.797 176.795 177.584 0.014 0.000 1.034 92 A CA -0.834 51.205 52.037 0.003 0.000 0.655 92 A CB 0.928 19.821 19.000 -0.178 0.000 1.299 92 A HN 0.834 nan 8.150 nan 0.000 0.427 93 V N 1.668 121.523 119.914 -0.098 0.000 2.488 93 V HA 0.337 4.457 4.120 0.000 0.000 0.277 93 V C -0.863 175.006 176.094 -0.375 0.000 1.046 93 V CA 0.276 62.482 62.300 -0.157 0.000 0.986 93 V CB 0.413 32.091 31.823 -0.241 0.000 0.989 93 V HN 0.654 nan 8.190 nan 0.000 0.475 94 Y N 4.806 124.979 120.300 -0.211 0.000 2.320 94 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 94 Y C -0.282 175.596 175.900 -0.037 0.000 1.055 94 Y CA -0.401 57.669 58.100 -0.050 0.000 1.143 94 Y CB 1.084 39.555 38.460 0.019 0.000 1.193 94 Y HN 0.509 nan 8.280 nan 0.000 0.477 95 Y N 1.891 122.475 120.300 0.474 0.000 2.393 95 Y HA 0.486 5.036 4.550 0.000 0.000 0.341 95 Y C 0.164 176.141 175.900 0.127 0.000 0.988 95 Y CA -1.765 56.548 58.100 0.355 0.000 1.078 95 Y CB 1.180 39.889 38.460 0.415 0.000 1.203 95 Y HN 0.729 nan 8.280 nan 0.000 0.453 96 c N 1.003 119.569 118.600 -0.056 0.000 2.364 96 c HA 1.018 5.589 4.570 0.000 0.000 0.356 96 c C -0.007 173.844 174.090 -0.398 0.000 1.201 96 c CA -0.671 55.282 56.329 -0.627 0.000 2.227 96 c CB 0.242 42.138 42.510 -1.024 0.000 2.387 96 c HN 1.045 nan 8.230 nan 0.000 0.546 97 A N 2.847 125.314 122.820 -0.588 0.000 2.520 97 A HA 0.767 5.088 4.320 0.000 0.000 0.298 97 A C -0.683 176.572 177.584 -0.548 0.000 1.051 97 A CA -0.558 51.036 52.037 -0.738 0.000 0.690 97 A CB 1.147 19.283 19.000 -1.440 0.000 1.281 97 A HN 1.010 nan 8.150 nan 0.000 0.402 98 R N 1.381 121.655 120.500 -0.376 0.000 2.357 98 R HA 0.330 4.670 4.340 0.000 0.000 0.296 98 R C -0.435 175.832 176.300 -0.055 0.000 1.052 98 R CA -0.135 55.827 56.100 -0.230 0.000 0.988 98 R CB 0.952 31.033 30.300 -0.365 0.000 1.025 98 R HN 0.896 nan 8.270 nan 0.000 0.469 99 E N 2.976 123.231 120.200 0.092 0.000 2.266 99 E HA 0.213 4.564 4.350 0.000 0.000 0.277 99 E C -0.955 175.743 176.600 0.163 0.000 1.018 99 E CA -0.527 56.023 56.400 0.251 0.000 0.840 99 E CB 1.001 30.907 29.700 0.344 0.000 1.082 99 E HN 0.484 nan 8.360 nan 0.000 0.395 100 R N 3.727 124.187 120.500 -0.067 0.000 2.584 100 R HA 0.343 4.684 4.340 0.000 0.000 0.276 100 R C -1.991 174.041 176.300 -0.447 0.000 1.046 100 R CA -0.637 55.374 56.100 -0.149 0.000 0.906 100 R CB 0.842 30.995 30.300 -0.244 0.000 1.215 100 R HN 0.433 nan 8.270 nan 0.000 0.449 101 W N 2.916 124.019 121.300 -0.327 0.000 2.573 101 W HA 0.376 5.038 4.660 0.003 0.000 0.326 101 W C 0.589 177.180 176.519 0.120 0.000 1.049 101 W CA -0.399 56.861 57.345 -0.142 0.000 1.220 101 W CB 1.375 30.786 29.460 -0.081 0.000 1.373 101 W HN 0.734 nan 8.180 nan 0.000 0.507 102 H N 0.644 119.917 119.070 0.339 0.000 2.923 102 H HA 0.152 4.708 4.556 -0.000 0.000 0.290 102 H C 1.502 176.952 175.328 0.203 0.000 1.365 102 H CA 1.692 57.901 56.048 0.269 0.000 1.982 102 H CB -0.145 29.757 29.762 0.233 0.000 1.551 102 H HN 0.112 nan 8.280 nan 0.000 0.591 103 V N 0.783 120.744 119.914 0.077 0.000 2.407 103 V HA 0.101 4.221 4.120 0.000 0.000 0.245 103 V C 0.807 176.930 176.094 0.048 0.000 1.041 103 V CA 1.227 63.539 62.300 0.020 0.000 1.040 103 V CB -0.237 31.578 31.823 -0.012 0.000 0.671 103 V HN 0.306 nan 8.190 nan 0.000 0.455 104 R N -0.768 119.658 120.500 -0.123 0.000 2.836 104 R HA 0.498 4.839 4.340 0.000 0.000 0.269 104 R C -0.085 175.608 176.300 -1.011 0.000 1.010 104 R CA -0.163 55.532 56.100 -0.675 0.000 0.930 104 R CB 1.117 31.100 30.300 -0.530 0.000 1.218 104 R HN 0.281 nan 8.270 nan 0.000 0.473 105 G N 0.855 108.395 108.800 -2.100 0.000 2.432 105 G HA2 0.320 4.280 3.960 0.000 0.000 0.239 105 G HA3 0.320 4.280 3.960 0.000 0.000 0.239 105 G C -0.794 173.721 174.900 -0.642 0.000 1.291 105 G CA 0.184 44.315 45.100 -1.614 0.000 0.863 105 G HN 0.526 nan 8.290 nan 0.000 0.560 106 Y N -0.869 119.175 120.300 -0.427 0.000 2.588 106 Y HA 0.680 5.230 4.550 0.001 0.000 0.343 106 Y C -1.345 174.450 175.900 -0.174 0.000 1.065 106 Y CA -2.373 55.498 58.100 -0.382 0.000 1.038 106 Y CB 1.274 39.604 38.460 -0.217 0.000 1.297 106 Y HN 0.293 nan 8.280 nan 0.000 0.467 107 F N 2.609 122.623 119.950 0.108 0.000 2.335 107 F HA 0.256 4.783 4.527 -0.000 0.000 0.365 107 F C 0.613 176.502 175.800 0.148 0.000 1.122 107 F CA -1.807 56.172 58.000 -0.035 0.000 1.151 107 F CB 0.617 39.443 39.000 -0.291 0.000 1.282 107 F HN 0.683 nan 8.300 nan 0.000 0.513 108 D N 0.196 120.758 120.400 0.270 0.000 2.333 108 D HA -0.035 4.605 4.640 0.000 0.000 0.208 108 D C -0.064 176.187 176.300 -0.082 0.000 0.984 108 D CA 0.812 54.924 54.000 0.186 0.000 0.873 108 D CB -0.242 40.702 40.800 0.241 0.000 0.935 108 D HN 0.504 nan 8.370 nan 0.000 0.521 109 H N -2.014 117.124 119.070 0.113 0.000 3.026 109 H HA 0.438 4.995 4.556 0.001 0.000 0.352 109 H C -1.492 173.876 175.328 0.065 0.000 1.090 109 H CA -0.804 55.309 56.048 0.108 0.000 1.268 109 H CB 1.080 30.779 29.762 -0.104 0.000 1.816 109 H HN -0.096 nan 8.280 nan 0.000 0.518 110 W N 1.487 122.805 121.300 0.029 0.000 2.844 110 W HA 0.597 5.258 4.660 0.002 0.000 0.340 110 W C 0.682 177.213 176.519 0.020 0.000 1.093 110 W CA -0.945 56.383 57.345 -0.027 0.000 1.212 110 W CB 1.217 30.598 29.460 -0.132 0.000 1.422 110 W HN 0.751 nan 8.180 nan 0.000 0.515 111 G N 0.608 109.570 108.800 0.270 0.000 2.631 111 G HA2 0.181 4.141 3.960 0.000 0.000 0.271 111 G HA3 0.181 4.141 3.960 0.000 0.000 0.271 111 G C -0.100 175.003 174.900 0.338 0.000 1.302 111 G CA -0.222 45.030 45.100 0.253 0.000 1.002 111 G HN 0.497 nan 8.290 nan 0.000 0.519 112 Q N -0.675 119.305 119.800 0.299 0.000 2.204 112 Q HA 0.411 4.752 4.340 0.000 0.000 0.209 112 Q C 0.796 177.043 176.000 0.412 0.000 0.861 112 Q CA 0.723 56.725 55.803 0.333 0.000 0.971 112 Q CB 0.039 28.893 28.738 0.195 0.000 1.095 112 Q HN 1.267 nan 8.270 nan 0.000 0.486 113 G N 0.404 109.456 108.800 0.419 0.000 2.825 113 G HA2 -0.214 3.747 3.960 0.000 0.000 0.686 113 G HA3 -0.214 3.747 3.960 0.000 0.000 0.686 113 G C -0.325 174.632 174.900 0.094 0.000 1.362 113 G CA -0.125 45.053 45.100 0.130 0.000 0.975 113 G HN 0.246 nan 8.290 nan 0.000 0.594 114 T N 1.437 116.053 114.554 0.102 0.000 2.867 114 T HA 0.643 4.994 4.350 0.000 0.000 0.282 114 T C 0.744 175.490 174.700 0.077 0.000 1.000 114 T CA -0.894 61.256 62.100 0.083 0.000 1.042 114 T CB 2.226 71.141 68.868 0.077 0.000 0.973 114 T HN 0.879 nan 8.240 nan 0.000 0.465 115 L N 3.314 124.575 121.223 0.063 0.000 2.361 115 L HA 0.418 4.758 4.340 0.000 0.000 0.278 115 L C -0.872 176.046 176.870 0.080 0.000 1.113 115 L CA -0.507 54.379 54.840 0.077 0.000 0.849 115 L CB 0.567 42.664 42.059 0.065 0.000 1.155 115 L HN 0.504 nan 8.230 nan 0.000 0.452 116 V N 3.914 123.907 119.914 0.132 0.000 2.398 116 V HA 0.339 4.459 4.120 0.000 0.000 0.286 116 V C 0.322 176.466 176.094 0.085 0.000 1.026 116 V CA -0.454 61.882 62.300 0.060 0.000 0.868 116 V CB 1.688 33.496 31.823 -0.024 0.000 0.982 116 V HN 0.840 nan 8.190 nan 0.000 0.443 117 T N 3.566 118.152 114.554 0.053 0.000 2.815 117 T HA 0.605 4.956 4.350 0.000 0.000 0.289 117 T C -0.876 173.843 174.700 0.032 0.000 1.000 117 T CA -0.519 61.617 62.100 0.061 0.000 0.958 117 T CB 1.332 70.251 68.868 0.085 0.000 0.944 117 T HN 0.282 nan 8.240 nan 0.000 0.442 118 V N 4.784 124.711 119.914 0.020 0.000 2.333 118 V HA 0.739 4.859 4.120 0.000 0.000 0.274 118 V C 0.218 176.288 176.094 -0.041 0.000 1.028 118 V CA -0.353 61.943 62.300 -0.007 0.000 0.851 118 V CB 0.629 32.454 31.823 0.005 0.000 1.000 118 V HN 1.078 nan 8.190 nan 0.000 0.456 119 S N 3.124 118.783 115.700 -0.067 0.000 2.548 119 S HA 0.305 4.775 4.470 0.000 0.000 0.278 119 S C 0.430 174.930 174.600 -0.167 0.000 1.150 119 S CA 0.031 58.149 58.200 -0.138 0.000 0.907 119 S CB 2.009 65.091 63.200 -0.198 0.000 1.108 119 S HN 0.771 nan 8.310 nan 0.000 0.459 120 S N 2.403 117.994 115.700 -0.182 0.000 2.605 120 S HA 0.482 4.952 4.470 0.000 0.000 0.217 120 S C 0.840 175.292 174.600 -0.247 0.000 0.958 120 S CA 0.090 58.194 58.200 -0.160 0.000 0.919 120 S CB -0.139 62.994 63.200 -0.111 0.000 0.780 120 S HN 1.172 nan 8.310 nan 0.000 0.507 121 A N 2.127 124.681 122.820 -0.444 0.000 2.425 121 A HA 0.608 4.928 4.320 0.000 0.000 0.249 121 A C 0.512 177.673 177.584 -0.704 0.000 1.084 121 A CA -0.162 51.403 52.037 -0.787 0.000 0.781 121 A CB 0.143 18.218 19.000 -1.541 0.000 1.019 121 A HN 1.033 nan 8.150 nan 0.000 0.490 122 S N 0.419 115.912 115.700 -0.345 0.000 2.325 122 S HA 0.450 4.921 4.470 0.000 0.000 0.228 122 S C -0.397 174.359 174.600 0.260 0.000 0.942 122 S CA 0.063 58.335 58.200 0.120 0.000 1.070 122 S CB -0.421 62.810 63.200 0.051 0.000 1.232 122 S HN 1.763 nan 8.310 nan 0.000 0.405 123 T N 2.208 117.107 114.554 0.576 0.000 0.635 123 T HA -0.172 4.178 4.350 0.000 0.000 0.763 123 T C -0.560 174.321 174.700 0.303 0.000 0.991 123 T CA 1.611 63.964 62.100 0.423 0.000 4.023 123 T CB -0.741 68.270 68.868 0.239 0.000 2.272 123 T HN 1.024 nan 8.240 nan 0.000 0.391 124 K N 2.306 122.910 120.400 0.340 0.000 2.553 124 K HA 0.560 4.880 4.320 0.000 0.000 0.250 124 K C 0.487 177.200 176.600 0.189 0.000 0.953 124 K CA -0.411 55.999 56.287 0.205 0.000 0.800 124 K CB 1.652 34.226 32.500 0.122 0.000 1.243 124 K HN 0.674 nan 8.250 nan 0.000 0.435 125 G N 3.742 112.629 108.800 0.146 0.000 2.594 125 G HA2 0.281 4.241 3.960 0.000 0.000 0.243 125 G HA3 0.281 4.241 3.960 0.000 0.000 0.243 125 G C -2.400 172.488 174.900 -0.019 0.000 1.229 125 G CA -0.789 44.347 45.100 0.061 0.000 0.843 125 G HN 0.469 nan 8.290 nan 0.000 0.578 126 P HA 0.324 nan 4.420 nan 0.000 0.285 126 P C -0.667 176.564 177.300 -0.114 0.000 1.269 126 P CA -0.579 62.489 63.100 -0.054 0.000 0.844 126 P CB 1.757 33.408 31.700 -0.082 0.000 1.094 127 S N 0.256 115.852 115.700 -0.173 0.000 2.480 127 S HA 0.386 4.856 4.470 0.000 0.000 0.286 127 S C 0.137 174.404 174.600 -0.555 0.000 1.180 127 S CA -0.642 57.351 58.200 -0.346 0.000 1.075 127 S CB 0.669 63.633 63.200 -0.394 0.000 0.996 127 S HN 0.206 nan 8.310 nan 0.000 0.487 128 V N 4.142 123.751 119.914 -0.508 0.000 2.427 128 V HA 0.536 4.656 4.120 0.000 0.000 0.286 128 V C -0.968 174.838 176.094 -0.479 0.000 1.034 128 V CA -0.542 61.497 62.300 -0.435 0.000 0.893 128 V CB 0.490 32.188 31.823 -0.209 0.000 0.982 128 V HN 0.717 nan 8.190 nan 0.000 0.452 129 F N 5.347 125.306 119.950 0.015 0.000 2.532 129 F HA 0.640 5.167 4.527 0.000 0.000 0.321 129 F C -2.359 173.464 175.800 0.039 0.000 1.089 129 F CA -3.258 54.757 58.000 0.024 0.000 0.926 129 F CB 1.802 40.817 39.000 0.025 0.000 1.168 129 F HN 0.269 nan 8.300 nan 0.000 0.459 130 P HA 0.240 nan 4.420 nan 0.000 0.286 130 P C -0.722 176.682 177.300 0.173 0.000 1.269 130 P CA -0.194 63.020 63.100 0.191 0.000 0.787 130 P CB 1.009 32.808 31.700 0.166 0.000 0.920 131 L N 2.715 124.045 121.223 0.179 0.000 2.356 131 L HA 0.335 4.675 4.340 0.000 0.000 0.282 131 L C 1.007 177.945 176.870 0.114 0.000 1.132 131 L CA -0.736 54.183 54.840 0.132 0.000 0.923 131 L CB -0.029 42.103 42.059 0.122 0.000 1.278 131 L HN 0.391 nan 8.230 nan 0.000 0.436 132 A N 6.281 129.155 122.820 0.090 0.000 2.524 132 A HA 0.381 4.702 4.320 0.000 0.000 0.250 132 A C -1.922 175.696 177.584 0.056 0.000 1.078 132 A CA -0.878 51.205 52.037 0.077 0.000 0.761 132 A CB -0.481 18.554 19.000 0.058 0.000 1.012 132 A HN 0.428 nan 8.150 nan 0.000 0.500 133 P HA 0.206 nan 4.420 nan 0.000 0.271 133 P C -0.332 176.986 177.300 0.030 0.000 1.216 133 P CA -0.056 63.066 63.100 0.038 0.000 0.776 133 P CB 0.997 32.723 31.700 0.043 0.000 0.881 134 S N 0.879 116.591 115.700 0.020 0.000 2.578 134 S HA 0.446 4.916 4.470 0.000 0.000 0.283 134 S C 0.515 175.123 174.600 0.014 0.000 1.195 134 S CA -0.460 57.749 58.200 0.016 0.000 1.050 134 S CB 0.806 64.013 63.200 0.011 0.000 1.012 134 S HN 0.668 nan 8.310 nan 0.000 0.511 144 A N 1.116 123.915 122.820 -0.035 0.000 2.350 144 A HA 0.977 5.297 4.320 0.000 0.000 0.324 144 A C -0.704 176.854 177.584 -0.043 0.000 1.118 144 A CA -0.312 51.693 52.037 -0.054 0.000 0.783 144 A CB 0.793 19.778 19.000 -0.025 0.000 1.236 144 A HN 2.272 nan 8.150 nan 0.000 0.457 145 L N -0.830 120.344 121.223 -0.081 0.000 2.568 145 L HA 1.060 5.400 4.340 0.000 0.000 0.257 145 L C -0.048 176.817 176.870 -0.008 0.000 1.024 145 L CA -0.038 54.788 54.840 -0.023 0.000 0.854 145 L CB 1.248 43.306 42.059 -0.001 0.000 1.460 145 L HN 1.234 nan 8.230 nan 0.000 0.409 146 G N -1.317 107.587 108.800 0.173 0.000 2.706 146 G HA2 0.623 4.583 3.960 0.000 0.000 0.307 146 G HA3 0.623 4.583 3.960 0.000 0.000 0.307 146 G C -1.911 173.277 174.900 0.479 0.000 1.307 146 G CA -0.525 44.806 45.100 0.385 0.000 0.790 146 G HN 0.789 nan 8.290 nan 0.000 0.503 147 c N -0.104 118.714 118.600 0.364 0.000 2.431 147 c HA 0.606 5.176 4.570 0.000 0.000 0.321 147 c C -0.411 173.744 174.090 0.108 0.000 1.202 147 c CA -0.599 55.822 56.329 0.153 0.000 1.398 147 c CB 0.542 43.021 42.510 -0.051 0.000 2.047 147 c HN 0.726 nan 8.230 nan 0.000 0.465 148 L N 6.046 127.335 121.223 0.110 0.000 2.295 148 L HA 0.605 4.945 4.340 0.000 0.000 0.288 148 L C -0.044 176.839 176.870 0.021 0.000 1.079 148 L CA 0.296 55.196 54.840 0.100 0.000 0.830 148 L CB 0.753 42.927 42.059 0.191 0.000 1.200 148 L HN 0.561 nan 8.230 nan 0.000 0.438 149 V N 5.437 125.362 119.914 0.018 0.000 2.328 149 V HA 0.668 4.788 4.120 0.000 0.000 0.278 149 V C -0.520 175.622 176.094 0.081 0.000 1.021 149 V CA -0.468 61.816 62.300 -0.026 0.000 0.838 149 V CB 1.064 32.847 31.823 -0.066 0.000 0.999 149 V HN 0.945 nan 8.190 nan 0.000 0.447 150 K N 4.427 124.838 120.400 0.017 0.000 2.371 150 K HA 0.587 4.907 4.320 0.000 0.000 0.251 150 K C -0.197 176.444 176.600 0.069 0.000 0.934 150 K CA -0.042 56.281 56.287 0.059 0.000 0.798 150 K CB 1.535 34.051 32.500 0.027 0.000 1.204 150 K HN 0.682 nan 8.250 nan 0.000 0.427 151 D N 1.613 122.042 120.400 0.048 0.000 2.873 151 D HA -0.195 4.445 4.640 0.000 0.000 0.228 151 D C -0.992 175.329 176.300 0.035 0.000 1.122 151 D CA 1.423 55.425 54.000 0.005 0.000 0.758 151 D CB -1.433 39.376 40.800 0.016 0.000 1.094 151 D HN 0.561 nan 8.370 nan 0.000 0.434 152 Y N -1.016 119.295 120.300 0.019 0.000 2.593 152 Y HA 0.789 5.339 4.550 0.000 0.000 0.330 152 Y C -0.366 175.674 175.900 0.234 0.000 1.223 152 Y CA -1.470 56.618 58.100 -0.020 0.000 1.350 152 Y CB 1.112 39.400 38.460 -0.286 0.000 1.499 152 Y HN -0.043 nan 8.280 nan 0.000 0.554 153 F N 0.854 120.966 119.950 0.271 0.000 2.728 153 F HA 0.476 5.003 4.527 0.000 0.000 0.315 153 F C -3.226 172.834 175.800 0.433 0.000 1.096 153 F CA -1.534 56.669 58.000 0.339 0.000 0.997 153 F CB 1.514 40.599 39.000 0.142 0.000 1.252 153 F HN 0.491 nan 8.300 nan 0.000 0.458 154 P HA 0.299 nan 4.420 nan 0.000 0.314 154 P C -1.094 176.192 177.300 -0.023 0.000 1.306 154 P CA -0.231 62.457 63.100 -0.685 0.000 0.782 154 P CB 0.943 31.950 31.700 -1.155 0.000 1.337 155 E N 0.407 120.516 120.200 -0.152 0.000 2.436 155 E HA 0.191 4.541 4.350 0.000 0.000 0.262 155 E C -1.894 174.669 176.600 -0.061 0.000 1.063 155 E CA -0.518 55.815 56.400 -0.112 0.000 0.944 155 E CB -0.616 28.934 29.700 -0.251 0.000 0.950 155 E HN 0.311 nan 8.360 nan 0.000 0.444 156 P HA 0.436 nan 4.420 nan 0.000 0.291 156 P C -1.463 175.798 177.300 -0.064 0.000 1.304 156 P CA -0.733 62.335 63.100 -0.053 0.000 0.929 156 P CB 1.416 33.076 31.700 -0.066 0.000 1.317 157 V N 0.208 120.033 119.914 -0.149 0.000 2.638 157 V HA 0.478 4.599 4.120 0.000 0.000 0.306 157 V C -0.018 175.990 176.094 -0.143 0.000 1.052 157 V CA -0.389 61.778 62.300 -0.222 0.000 0.885 157 V CB 1.949 33.436 31.823 -0.560 0.000 0.999 157 V HN 0.859 nan 8.190 nan 0.000 0.424 158 T N 2.489 116.974 114.554 -0.115 0.000 2.867 158 T HA 0.763 5.113 4.350 0.000 0.000 0.282 158 T C -0.555 174.079 174.700 -0.110 0.000 1.000 158 T CA -0.634 61.414 62.100 -0.087 0.000 1.042 158 T CB 1.524 70.352 68.868 -0.067 0.000 0.973 158 T HN 0.768 nan 8.240 nan 0.000 0.465 159 V N 1.113 120.968 119.914 -0.097 0.000 2.487 159 V HA 0.819 4.939 4.120 0.000 0.000 0.298 159 V C 0.153 176.167 176.094 -0.133 0.000 1.028 159 V CA -0.864 61.337 62.300 -0.166 0.000 0.860 159 V CB 0.704 32.416 31.823 -0.186 0.000 0.991 159 V HN 1.205 nan 8.190 nan 0.000 0.427 160 S N 3.000 118.599 115.700 -0.168 0.000 2.718 160 S HA 0.837 5.308 4.470 0.000 0.000 0.300 160 S C -1.140 173.348 174.600 -0.186 0.000 1.117 160 S CA -0.715 57.440 58.200 -0.075 0.000 1.002 160 S CB 1.516 64.704 63.200 -0.020 0.000 1.092 160 S HN 0.750 nan 8.310 nan 0.000 0.542 161 W N 0.250 121.563 121.300 0.021 0.000 2.689 161 W HA 0.509 5.170 4.660 0.000 0.000 0.340 161 W C -0.070 176.478 176.519 0.048 0.000 1.060 161 W CA -0.548 56.818 57.345 0.035 0.000 1.218 161 W CB 0.445 29.919 29.460 0.022 0.000 1.410 161 W HN 0.897 nan 8.180 nan 0.000 0.528 162 N N 2.144 121.040 118.700 0.327 0.000 2.726 162 N HA -0.236 4.504 4.740 0.000 0.000 0.287 162 N C -0.021 175.569 175.510 0.134 0.000 1.052 162 N CA 0.816 53.995 53.050 0.214 0.000 0.805 162 N CB -0.614 38.020 38.487 0.245 0.000 0.944 162 N HN 0.507 nan 8.380 nan 0.000 0.574 163 S N -0.066 115.684 115.700 0.082 0.000 3.252 163 S HA -0.214 4.256 4.470 0.000 0.000 0.349 163 S C 1.599 176.231 174.600 0.054 0.000 0.899 163 S CA 1.194 59.422 58.200 0.047 0.000 1.273 163 S CB -1.370 61.849 63.200 0.030 0.000 0.868 163 S HN 1.109 nan 8.310 nan 0.000 0.472 164 G N -0.169 108.676 108.800 0.076 0.000 2.284 164 G HA2 -0.237 3.723 3.960 0.000 0.000 0.230 164 G HA3 -0.237 3.723 3.960 0.000 0.000 0.230 164 G C 1.020 175.967 174.900 0.079 0.000 1.021 164 G CA 0.784 45.925 45.100 0.069 0.000 0.619 164 G HN 1.473 nan 8.290 nan 0.000 0.510 165 A N 0.162 123.034 122.820 0.086 0.000 1.892 165 A HA 0.295 4.615 4.320 0.000 0.000 0.218 165 A C 1.474 179.111 177.584 0.089 0.000 1.188 165 A CA 1.597 53.684 52.037 0.082 0.000 0.631 165 A CB -0.207 18.846 19.000 0.088 0.000 0.822 165 A HN 1.079 nan 8.150 nan 0.000 0.447 166 L N 0.196 121.495 121.223 0.127 0.000 2.283 166 L HA 0.253 4.593 4.340 0.000 0.000 0.287 166 L C 1.279 178.199 176.870 0.084 0.000 1.073 166 L CA 0.344 55.240 54.840 0.094 0.000 0.822 166 L CB 1.258 43.382 42.059 0.109 0.000 1.186 166 L HN 0.473 nan 8.230 nan 0.000 0.436 167 T N 0.369 114.942 114.554 0.032 0.000 3.176 167 T HA 0.045 4.395 4.350 0.000 0.000 0.259 167 T C 0.857 175.554 174.700 -0.004 0.000 0.978 167 T CA 0.174 62.293 62.100 0.033 0.000 1.050 167 T CB 0.345 69.231 68.868 0.030 0.000 1.136 167 T HN 0.418 nan 8.240 nan 0.000 0.465 168 S N 0.128 115.813 115.700 -0.025 0.000 2.560 168 S HA 0.442 4.913 4.470 0.000 0.000 0.284 168 S C 1.355 175.908 174.600 -0.078 0.000 1.327 168 S CA 0.960 59.134 58.200 -0.044 0.000 1.055 168 S CB -0.194 62.983 63.200 -0.039 0.000 0.868 168 S HN 1.385 nan 8.310 nan 0.000 0.506 169 G N 2.529 111.286 108.800 -0.072 0.000 2.143 169 G HA2 -0.201 3.760 3.960 0.000 0.000 0.248 169 G HA3 -0.201 3.760 3.960 0.000 0.000 0.248 169 G C 0.012 174.857 174.900 -0.092 0.000 0.991 169 G CA 0.185 45.232 45.100 -0.088 0.000 0.689 169 G HN 0.882 nan 8.290 nan 0.000 0.522 170 V N 0.975 120.853 119.914 -0.060 0.000 2.539 170 V HA 0.683 4.803 4.120 0.000 0.000 0.292 170 V C 0.069 176.214 176.094 0.086 0.000 1.045 170 V CA -0.726 61.570 62.300 -0.006 0.000 0.945 170 V CB 1.795 33.650 31.823 0.053 0.000 0.993 170 V HN 0.440 nan 8.190 nan 0.000 0.464 171 H N 2.346 121.434 119.070 0.030 0.000 3.177 171 H HA 0.404 4.961 4.556 0.000 0.000 0.314 171 H C -0.536 174.854 175.328 0.103 0.000 1.059 171 H CA -0.466 55.571 56.048 -0.018 0.000 1.515 171 H CB 1.248 30.972 29.762 -0.064 0.000 1.672 171 H HN 0.609 nan 8.280 nan 0.000 0.514 172 T N 5.677 120.428 114.554 0.328 0.000 2.817 172 T HA 0.280 4.630 4.350 0.000 0.000 0.293 172 T C 0.040 174.879 174.700 0.233 0.000 0.964 172 T CA -0.108 62.168 62.100 0.294 0.000 1.085 172 T CB 0.076 69.067 68.868 0.204 0.000 0.921 172 T HN 0.220 nan 8.240 nan 0.000 0.502 173 F N 3.829 123.820 119.950 0.068 0.000 2.379 173 F HA 0.427 4.954 4.527 0.000 0.000 0.332 173 F C -1.668 174.173 175.800 0.069 0.000 1.096 173 F CA -2.344 55.676 58.000 0.034 0.000 1.105 173 F CB 0.487 39.450 39.000 -0.061 0.000 1.189 173 F HN 0.364 nan 8.300 nan 0.000 0.515 174 P HA 0.248 nan 4.420 nan 0.000 0.272 174 P C -1.108 176.303 177.300 0.185 0.000 1.223 174 P CA -0.382 62.817 63.100 0.164 0.000 0.784 174 P CB 0.549 32.324 31.700 0.124 0.000 0.923 175 A N 1.784 124.694 122.820 0.151 0.000 2.302 175 A HA 0.512 4.833 4.320 0.000 0.000 0.285 175 A C 0.063 177.758 177.584 0.184 0.000 1.105 175 A CA -0.532 51.609 52.037 0.173 0.000 0.816 175 A CB 0.147 19.247 19.000 0.167 0.000 1.067 175 A HN 0.445 nan 8.150 nan 0.000 0.489 176 V N 0.245 120.264 119.914 0.176 0.000 2.686 176 V HA 0.548 4.668 4.120 0.000 0.000 0.295 176 V C 0.084 176.296 176.094 0.197 0.000 1.057 176 V CA -0.682 61.711 62.300 0.154 0.000 1.012 176 V CB 0.913 32.784 31.823 0.080 0.000 1.006 176 V HN 0.748 nan 8.190 nan 0.000 0.477 177 L N 3.796 125.090 121.223 0.118 0.000 2.264 177 L HA 0.422 4.762 4.340 0.000 0.000 0.287 177 L C 0.485 177.293 176.870 -0.103 0.000 1.039 177 L CA -0.033 54.746 54.840 -0.103 0.000 0.829 177 L CB 0.856 42.876 42.059 -0.065 0.000 1.211 177 L HN 0.843 nan 8.230 nan 0.000 0.427 178 Q N 1.711 121.421 119.800 -0.150 0.000 2.396 178 Q HA 0.170 4.510 4.340 0.000 0.000 0.221 178 Q C 1.151 177.091 176.000 -0.099 0.000 1.025 178 Q CA -0.362 55.385 55.803 -0.094 0.000 0.946 178 Q CB 1.303 29.989 28.738 -0.087 0.000 1.224 178 Q HN 0.691 nan 8.270 nan 0.000 0.539 179 S N 0.654 116.317 115.700 -0.063 0.000 2.359 179 S HA -0.230 4.241 4.470 0.000 0.000 0.224 179 S C 2.033 176.587 174.600 -0.077 0.000 1.035 179 S CA 1.710 59.877 58.200 -0.055 0.000 1.018 179 S CB -0.421 62.759 63.200 -0.034 0.000 0.876 179 S HN 0.815 nan 8.310 nan 0.000 0.448 180 S N 0.919 116.568 115.700 -0.084 0.000 2.392 180 S HA -0.063 4.408 4.470 0.000 0.000 0.232 180 S C 1.736 176.249 174.600 -0.146 0.000 1.041 180 S CA 1.695 59.835 58.200 -0.101 0.000 1.026 180 S CB -0.880 62.263 63.200 -0.095 0.000 0.845 180 S HN 1.097 nan 8.310 nan 0.000 0.465 181 G N 0.026 108.718 108.800 -0.181 0.000 2.192 181 G HA2 -0.115 3.846 3.960 0.000 0.000 0.193 181 G HA3 -0.115 3.846 3.960 0.000 0.000 0.193 181 G C -0.111 174.601 174.900 -0.313 0.000 0.999 181 G CA -0.018 44.939 45.100 -0.237 0.000 0.659 181 G HN 0.541 nan 8.290 nan 0.000 0.503 182 L N -0.185 120.875 121.223 -0.273 0.000 2.387 182 L HA 0.761 5.102 4.340 0.000 0.000 0.266 182 L C 0.392 177.044 176.870 -0.364 0.000 1.059 182 L CA -1.476 53.217 54.840 -0.246 0.000 0.801 182 L CB 0.891 42.866 42.059 -0.141 0.000 1.223 182 L HN 0.097 nan 8.230 nan 0.000 0.456 183 Y N -0.780 119.307 120.300 -0.356 0.000 2.567 183 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 183 Y C 0.153 175.737 175.900 -0.527 0.000 1.106 183 Y CA -0.471 57.317 58.100 -0.520 0.000 1.157 183 Y CB 2.231 40.152 38.460 -0.900 0.000 1.277 183 Y HN 0.438 nan 8.280 nan 0.000 0.490 184 S N 1.587 117.264 115.700 -0.038 0.000 2.556 184 S HA 0.751 5.222 4.470 0.000 0.000 0.271 184 S C -1.735 172.989 174.600 0.207 0.000 1.135 184 S CA -0.718 57.550 58.200 0.114 0.000 0.858 184 S CB 1.849 65.096 63.200 0.078 0.000 1.114 184 S HN 0.523 nan 8.310 nan 0.000 0.468 185 L N -0.676 120.699 121.223 0.254 0.000 2.397 185 L HA 0.999 5.340 4.340 0.000 0.000 0.251 185 L C -0.836 176.112 176.870 0.130 0.000 1.064 185 L CA -0.450 54.506 54.840 0.193 0.000 0.859 185 L CB 1.475 43.667 42.059 0.222 0.000 1.468 185 L HN 0.481 nan 8.230 nan 0.000 0.411 186 S N -0.078 115.697 115.700 0.125 0.000 2.541 186 S HA 0.748 5.218 4.470 0.000 0.000 0.280 186 S C -1.136 173.595 174.600 0.219 0.000 1.112 186 S CA -0.578 57.685 58.200 0.104 0.000 0.925 186 S CB 1.657 64.839 63.200 -0.031 0.000 1.067 186 S HN 0.845 nan 8.310 nan 0.000 0.479 187 S N 1.957 117.802 115.700 0.242 0.000 2.498 187 S HA 0.682 5.152 4.470 0.000 0.000 0.317 187 S C -1.006 173.875 174.600 0.467 0.000 1.090 187 S CA -0.510 57.919 58.200 0.381 0.000 1.089 187 S CB 0.902 64.320 63.200 0.363 0.000 0.997 187 S HN 0.578 nan 8.310 nan 0.000 0.470 188 V N 6.174 126.311 119.914 0.372 0.000 2.540 188 V HA 0.786 4.906 4.120 0.000 0.000 0.302 188 V C -0.642 175.468 176.094 0.027 0.000 1.035 188 V CA -0.466 61.956 62.300 0.202 0.000 0.873 188 V CB 1.789 33.699 31.823 0.145 0.000 0.992 188 V HN 0.717 nan 8.190 nan 0.000 0.428 189 V N 6.250 125.980 119.914 -0.306 0.000 2.581 189 V HA 0.724 4.844 4.120 0.000 0.000 0.303 189 V C 0.063 175.950 176.094 -0.346 0.000 1.041 189 V CA -0.048 61.970 62.300 -0.469 0.000 0.907 189 V CB 2.540 33.734 31.823 -1.049 0.000 0.994 189 V HN 1.053 nan 8.190 nan 0.000 0.442 190 T N 5.319 119.728 114.554 -0.241 0.000 2.767 190 T HA 0.711 5.061 4.350 0.000 0.000 0.284 190 T C -0.538 174.036 174.700 -0.211 0.000 0.973 190 T CA -0.431 61.563 62.100 -0.177 0.000 0.996 190 T CB 1.398 70.215 68.868 -0.086 0.000 0.927 190 T HN 0.659 nan 8.240 nan 0.000 0.456 191 V N 3.924 123.717 119.914 -0.202 0.000 3.206 191 V HA 0.858 4.978 4.120 0.000 0.000 0.305 191 V C -2.600 173.449 176.094 -0.075 0.000 1.257 191 V CA -1.939 60.248 62.300 -0.189 0.000 1.057 191 V CB 2.928 34.513 31.823 -0.397 0.000 1.075 191 V HN 0.867 nan 8.190 nan 0.000 0.443 192 P HA 0.794 nan 4.420 nan 0.000 0.305 192 P C -1.961 175.378 177.300 0.066 0.000 1.296 192 P CA -0.572 62.541 63.100 0.021 0.000 1.179 192 P CB 2.655 34.360 31.700 0.007 0.000 1.766 201 Y N 0.871 121.238 120.300 0.111 0.000 2.409 201 Y HA 0.815 5.365 4.550 0.000 0.000 0.339 201 Y C 0.109 176.181 175.900 0.287 0.000 1.033 201 Y CA -1.671 56.548 58.100 0.199 0.000 1.094 201 Y CB 1.149 39.707 38.460 0.162 0.000 1.210 201 Y HN 0.154 nan 8.280 nan 0.000 0.456 202 I N 2.689 123.568 120.570 0.515 0.000 2.619 202 I HA 0.430 4.600 4.170 0.000 0.000 0.292 202 I C -0.980 175.147 176.117 0.016 0.000 1.100 202 I CA -0.818 60.632 61.300 0.250 0.000 1.043 202 I CB 1.799 39.874 38.000 0.126 0.000 1.239 202 I HN 0.765 nan 8.210 nan 0.000 0.420 203 c N 2.280 120.646 118.600 -0.389 0.000 2.319 203 c HA 0.593 5.163 4.570 0.000 0.000 0.335 203 c C -0.129 173.720 174.090 -0.402 0.000 1.274 203 c CA -0.806 55.037 56.329 -0.809 0.000 1.806 203 c CB -0.030 41.741 42.510 -1.232 0.000 2.329 203 c HN 0.811 nan 8.230 nan 0.000 0.524 204 N N 2.151 120.643 118.700 -0.347 0.000 2.949 204 N HA 0.358 5.098 4.740 0.000 0.000 0.243 204 N C -0.608 174.785 175.510 -0.195 0.000 1.113 204 N CA -0.224 52.707 53.050 -0.199 0.000 0.980 204 N CB 1.188 39.601 38.487 -0.124 0.000 1.256 204 N HN 0.676 nan 8.380 nan 0.000 0.508 205 V N 2.272 122.071 119.914 -0.193 0.000 2.470 205 V HA 0.128 4.248 4.120 0.000 0.000 0.276 205 V C -0.158 175.863 176.094 -0.121 0.000 1.040 205 V CA -0.041 62.154 62.300 -0.174 0.000 1.008 205 V CB 0.480 32.193 31.823 -0.183 0.000 0.990 205 V HN 0.593 nan 8.190 nan 0.000 0.477 206 N N 3.719 122.354 118.700 -0.109 0.000 2.442 206 N HA 0.327 5.068 4.740 0.000 0.000 0.274 206 N C -0.862 174.621 175.510 -0.044 0.000 1.002 206 N CA -0.481 52.527 53.050 -0.071 0.000 0.910 206 N CB 1.015 39.458 38.487 -0.073 0.000 1.244 206 N HN 0.734 nan 8.380 nan 0.000 0.492 207 H N 2.340 121.328 119.070 -0.138 0.000 2.336 207 H HA 0.346 4.902 4.556 0.000 0.000 0.230 207 H C 0.602 175.876 175.328 -0.090 0.000 1.426 207 H CA -0.311 55.647 56.048 -0.151 0.000 1.359 207 H CB 0.212 29.866 29.762 -0.180 0.000 1.555 207 H HN 0.465 nan 8.280 nan 0.000 0.512 208 K N 1.103 121.358 120.400 -0.242 0.000 2.117 208 K HA -0.187 4.133 4.320 0.000 0.000 0.215 208 K C -0.824 175.597 176.600 -0.298 0.000 1.053 208 K CA 2.112 58.270 56.287 -0.216 0.000 0.935 208 K CB -0.959 31.451 32.500 -0.150 0.000 0.719 208 K HN 0.455 nan 8.250 nan 0.000 0.460 209 P HA -0.169 nan 4.420 nan 0.000 0.220 209 P C 0.359 177.465 177.300 -0.324 0.000 1.142 209 P CA 1.579 64.437 63.100 -0.404 0.000 0.801 209 P CB 0.044 31.448 31.700 -0.494 0.000 0.764 210 S N -3.383 112.089 115.700 -0.380 0.000 2.941 210 S HA 0.195 4.665 4.470 0.000 0.000 0.248 210 S C 0.361 174.954 174.600 -0.012 0.000 0.962 210 S CA -0.573 57.588 58.200 -0.066 0.000 1.092 210 S CB -1.304 62.014 63.200 0.196 0.000 1.113 210 S HN -0.088 nan 8.310 nan 0.000 0.512 211 N N 1.750 120.413 118.700 -0.061 0.000 2.704 211 N HA -0.159 4.581 4.740 0.000 0.000 0.259 211 N C -0.959 174.551 175.510 -0.000 0.000 0.957 211 N CA 1.277 54.308 53.050 -0.031 0.000 0.804 211 N CB -1.345 37.130 38.487 -0.019 0.000 0.917 211 N HN 0.652 nan 8.380 nan 0.000 0.545 212 T N 1.465 116.032 114.554 0.022 0.000 2.756 212 T HA 0.352 4.703 4.350 0.000 0.000 0.290 212 T C 0.110 174.812 174.700 0.004 0.000 0.985 212 T CA -0.528 61.594 62.100 0.037 0.000 0.955 212 T CB 0.942 69.869 68.868 0.097 0.000 0.930 212 T HN 0.096 nan 8.240 nan 0.000 0.451 213 K N 2.811 123.202 120.400 -0.015 0.000 2.507 213 K HA 0.570 4.891 4.320 0.000 0.000 0.253 213 K C -1.070 175.505 176.600 -0.041 0.000 0.969 213 K CA -0.600 55.666 56.287 -0.034 0.000 0.908 213 K CB 1.675 34.155 32.500 -0.033 0.000 1.127 213 K HN 0.315 nan 8.250 nan 0.000 0.437 214 V N 2.588 122.465 119.914 -0.061 0.000 2.417 214 V HA 0.287 4.407 4.120 0.000 0.000 0.291 214 V C -0.624 175.420 176.094 -0.082 0.000 1.024 214 V CA -0.981 61.279 62.300 -0.066 0.000 0.861 214 V CB 1.588 33.361 31.823 -0.083 0.000 0.985 214 V HN 0.629 nan 8.190 nan 0.000 0.436 215 D N 3.777 124.140 120.400 -0.062 0.000 2.303 215 D HA 0.433 5.073 4.640 0.000 0.000 0.236 215 D C -0.319 175.953 176.300 -0.046 0.000 1.068 215 D CA -0.354 53.607 54.000 -0.066 0.000 0.830 215 D CB 2.105 42.881 40.800 -0.040 0.000 1.109 215 D HN 0.452 nan 8.370 nan 0.000 0.496 216 K N 1.704 122.067 120.400 -0.061 0.000 2.425 216 K HA 0.199 4.519 4.320 0.000 0.000 0.259 216 K C -0.362 176.256 176.600 0.030 0.000 0.978 216 K CA -0.798 55.481 56.287 -0.013 0.000 0.883 216 K CB 1.195 33.687 32.500 -0.013 0.000 1.110 216 K HN 0.103 nan 8.250 nan 0.000 0.436 217 K N 3.908 124.342 120.400 0.057 0.000 2.412 217 K HA 0.092 4.413 4.320 0.000 0.000 0.284 217 K C -0.366 176.311 176.600 0.128 0.000 1.046 217 K CA -0.518 55.827 56.287 0.097 0.000 0.999 217 K CB 0.446 32.986 32.500 0.067 0.000 0.941 217 K HN 0.412 nan 8.250 nan 0.000 0.474 218 V N 1.424 121.460 119.914 0.204 0.000 2.472 218 V HA 0.519 4.639 4.120 0.000 0.000 0.290 218 V C -0.565 175.638 176.094 0.182 0.000 1.037 218 V CA -0.385 62.044 62.300 0.215 0.000 0.908 218 V CB 1.338 33.356 31.823 0.324 0.000 0.985 218 V HN 0.936 nan 8.190 nan 0.000 0.454 219 E N 4.050 124.328 120.200 0.130 0.000 2.447 219 E HA 0.635 4.985 4.350 0.000 0.000 0.258 219 E C -2.716 173.934 176.600 0.083 0.000 0.916 219 E CA -1.865 54.592 56.400 0.094 0.000 0.846 219 E CB 1.242 30.977 29.700 0.058 0.000 1.517 219 E HN 0.606 nan 8.360 nan 0.000 0.418 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.128 63.100 0.046 0.000 0.800 220 P CB 0.000 31.721 31.700 0.035 0.000 0.726