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 2fhg_1_M DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.240 nan 4.420 nan 0.000 0.219 9 P C 1.476 178.784 177.300 0.013 0.000 1.153 9 P CA 1.833 64.936 63.100 0.004 0.000 0.865 9 P CB 0.200 31.903 31.700 0.006 0.000 0.788 10 E N -0.812 119.399 120.200 0.018 0.000 2.016 10 E HA -0.212 4.138 4.350 0.000 0.000 0.190 10 E C 2.224 178.843 176.600 0.032 0.000 0.985 10 E CA 0.779 57.197 56.400 0.029 0.000 0.802 10 E CB -0.368 29.347 29.700 0.025 0.000 0.762 10 E HN 0.156 nan 8.360 nan 0.000 0.448 11 Q N 0.000 119.814 119.800 0.023 0.000 2.124 11 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 11 Q C 2.074 178.086 176.000 0.019 0.000 0.977 11 Q CA 1.234 57.051 55.803 0.023 0.000 0.850 11 Q CB -0.137 28.610 28.738 0.015 0.000 0.901 11 Q HN 0.355 nan 8.270 nan 0.000 0.429 12 A N 0.967 123.792 122.820 0.007 0.000 1.873 12 A HA -0.241 4.079 4.320 0.000 0.000 0.218 12 A C 2.018 179.594 177.584 -0.014 0.000 1.193 12 A CA 1.866 53.897 52.037 -0.011 0.000 0.629 12 A CB -0.564 18.423 19.000 -0.022 0.000 0.826 12 A HN 0.372 nan 8.150 nan 0.000 0.447 13 M N -1.106 118.499 119.600 0.009 0.000 2.213 13 M HA -0.105 4.375 4.480 0.000 0.000 0.263 13 M C 2.168 178.543 176.300 0.125 0.000 1.062 13 M CA 1.673 57.000 55.300 0.045 0.000 1.105 13 M CB -1.235 31.434 32.600 0.115 0.000 1.385 13 M HN 0.594 nan 8.290 nan 0.000 0.417 14 R N 0.543 121.102 120.500 0.098 0.000 2.073 14 R HA -0.144 4.196 4.340 0.000 0.000 0.234 14 R C 1.972 178.328 176.300 0.092 0.000 1.134 14 R CA 1.509 57.674 56.100 0.108 0.000 0.952 14 R CB -0.044 30.299 30.300 0.071 0.000 0.850 14 R HN 0.424 nan 8.270 nan 0.000 0.433 15 E N -0.148 120.081 120.200 0.048 0.000 2.085 15 E HA -0.220 4.130 4.350 0.000 0.000 0.194 15 E C 2.143 178.756 176.600 0.021 0.000 0.994 15 E CA 1.113 57.527 56.400 0.024 0.000 0.801 15 E CB 0.023 29.724 29.700 0.000 0.000 0.743 15 E HN 0.312 nan 8.360 nan 0.000 0.453 16 R N 0.562 121.066 120.500 0.006 0.000 2.070 16 R HA -0.079 4.261 4.340 0.000 0.000 0.232 16 R C 2.525 178.920 176.300 0.158 0.000 1.138 16 R CA 1.052 57.136 56.100 -0.025 0.000 0.936 16 R CB -1.140 28.959 30.300 -0.336 0.000 0.839 16 R HN 0.054 nan 8.270 nan 0.000 0.429 17 S N 1.402 117.324 115.700 0.370 0.000 2.380 17 S HA -0.203 4.267 4.470 0.000 0.000 0.229 17 S C 1.776 176.402 174.600 0.044 0.000 1.050 17 S CA 1.433 59.874 58.200 0.402 0.000 1.100 17 S CB -0.251 63.198 63.200 0.415 0.000 0.984 17 S HN 0.317 nan 8.310 nan 0.000 0.434 18 E N 0.878 121.116 120.200 0.063 0.000 2.045 18 E HA -0.229 4.121 4.350 0.000 0.000 0.212 18 E C 2.136 178.705 176.600 -0.052 0.000 1.039 18 E CA 1.412 57.815 56.400 0.006 0.000 0.860 18 E CB -0.796 28.917 29.700 0.022 0.000 0.776 18 E HN 0.455 nan 8.360 nan 0.000 0.467 19 L N 0.312 121.512 121.223 -0.038 0.000 2.034 19 L HA -0.306 4.034 4.340 0.000 0.000 0.217 19 L C 2.358 179.171 176.870 -0.095 0.000 1.077 19 L CA 2.307 57.118 54.840 -0.048 0.000 0.769 19 L CB -0.342 41.699 42.059 -0.029 0.000 0.890 19 L HN 0.161 nan 8.230 nan 0.000 0.435 20 A N -0.405 122.308 122.820 -0.178 0.000 1.841 20 A HA -0.243 4.077 4.320 0.000 0.000 0.214 20 A C 2.412 179.778 177.584 -0.365 0.000 1.195 20 A CA 1.622 53.471 52.037 -0.313 0.000 0.611 20 A CB -0.835 17.816 19.000 -0.582 0.000 0.835 20 A HN 0.477 nan 8.150 nan 0.000 0.443 21 R N 0.408 120.608 120.500 -0.499 0.000 2.133 21 R HA -0.205 4.135 4.340 0.000 0.000 0.247 21 R C 1.960 178.207 176.300 -0.089 0.000 1.151 21 R CA 2.230 58.190 56.100 -0.234 0.000 0.971 21 R CB -0.463 29.782 30.300 -0.091 0.000 0.866 21 R HN 0.639 nan 8.270 nan 0.000 0.447 22 K N -1.135 119.218 120.400 -0.079 0.000 1.985 22 K HA -0.084 4.236 4.320 0.000 0.000 0.210 22 K C 2.153 178.740 176.600 -0.023 0.000 1.047 22 K CA 1.399 57.666 56.287 -0.034 0.000 0.932 22 K CB -0.601 31.882 32.500 -0.027 0.000 0.716 22 K HN 0.352 nan 8.250 nan 0.000 0.439 23 G N 2.564 111.344 108.800 -0.032 0.000 2.556 23 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 23 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 23 G C 1.469 176.378 174.900 0.015 0.000 1.156 23 G CA 1.276 46.372 45.100 -0.007 0.000 0.766 23 G HN 0.111 nan 8.290 nan 0.000 0.583 24 I N 2.008 122.582 120.570 0.007 0.000 2.113 24 I HA -0.271 3.899 4.170 0.000 0.000 0.242 24 I C 3.287 179.425 176.117 0.035 0.000 1.064 24 I CA 1.644 62.965 61.300 0.035 0.000 1.320 24 I CB -1.679 36.346 38.000 0.042 0.000 1.028 24 I HN 0.294 nan 8.210 nan 0.000 0.406 25 A N 2.007 124.841 122.820 0.023 0.000 1.865 25 A HA -0.231 4.089 4.320 0.000 0.000 0.217 25 A C 2.406 180.006 177.584 0.027 0.000 1.191 25 A CA 2.161 54.212 52.037 0.025 0.000 0.623 25 A CB -0.839 18.172 19.000 0.019 0.000 0.826 25 A HN 0.596 nan 8.150 nan 0.000 0.444 26 R N -0.276 120.238 120.500 0.024 0.000 2.328 26 R HA 0.251 4.591 4.340 0.000 0.000 0.207 26 R C 0.794 177.116 176.300 0.037 0.000 1.056 26 R CA 0.721 56.836 56.100 0.026 0.000 1.016 26 R CB -0.562 29.750 30.300 0.020 0.000 0.872 26 R HN 0.404 nan 8.270 nan 0.000 0.471 27 A N 1.616 124.465 122.820 0.048 0.000 2.252 27 A HA 0.370 4.690 4.320 0.000 0.000 0.305 27 A C -0.371 177.248 177.584 0.059 0.000 1.097 27 A CA -0.837 51.240 52.037 0.067 0.000 0.849 27 A CB 0.663 19.720 19.000 0.094 0.000 1.142 27 A HN 0.262 nan 8.150 nan 0.000 0.499 28 K N 0.251 120.692 120.400 0.068 0.000 2.156 28 K HA 0.330 4.650 4.320 0.000 0.000 0.242 28 K C -0.265 176.360 176.600 0.043 0.000 1.033 28 K CA -0.007 56.313 56.287 0.055 0.000 0.878 28 K CB 0.181 32.719 32.500 0.065 0.000 1.057 28 K HN 0.523 nan 8.250 nan 0.000 0.505 29 S N 0.466 116.188 115.700 0.036 0.000 2.525 29 S HA 0.395 4.865 4.470 0.000 0.000 0.290 29 S C -0.621 173.996 174.600 0.028 0.000 1.152 29 S CA -0.905 57.313 58.200 0.030 0.000 1.072 29 S CB 1.345 64.564 63.200 0.030 0.000 1.027 29 S HN 0.295 nan 8.310 nan 0.000 0.500 30 V N 3.287 123.213 119.914 0.020 0.000 2.686 30 V HA 0.609 4.729 4.120 0.000 0.000 0.306 30 V C -0.784 175.337 176.094 0.046 0.000 1.065 30 V CA -0.610 61.705 62.300 0.025 0.000 0.894 30 V CB 1.923 33.732 31.823 -0.024 0.000 1.004 30 V HN 0.665 nan 8.190 nan 0.000 0.424 31 V N 2.902 122.861 119.914 0.074 0.000 2.760 31 V HA 0.947 5.067 4.120 0.000 0.000 0.309 31 V C -0.122 176.028 176.094 0.094 0.000 1.077 31 V CA -0.394 61.956 62.300 0.082 0.000 0.910 31 V CB 2.052 33.914 31.823 0.066 0.000 1.008 31 V HN 1.094 nan 8.190 nan 0.000 0.424 32 A N 4.611 127.470 122.820 0.065 0.000 2.435 32 A HA 1.053 5.373 4.320 0.000 0.000 0.304 32 A C -1.454 176.124 177.584 -0.011 0.000 1.064 32 A CA -0.531 51.466 52.037 -0.067 0.000 0.727 32 A CB 1.843 20.705 19.000 -0.231 0.000 1.284 32 A HN 1.291 nan 8.150 nan 0.000 0.415 33 L N -1.487 119.720 121.223 -0.027 0.000 2.479 33 L HA 0.953 5.293 4.340 0.000 0.000 0.255 33 L C -0.138 176.823 176.870 0.151 0.000 1.026 33 L CA -0.993 53.922 54.840 0.125 0.000 0.842 33 L CB 1.126 43.314 42.059 0.215 0.000 1.444 33 L HN 1.063 nan 8.230 nan 0.000 0.409 34 A N 0.944 123.919 122.820 0.259 0.000 2.320 34 A HA 0.691 5.011 4.320 0.000 0.000 0.287 34 A C -0.836 176.929 177.584 0.301 0.000 1.181 34 A CA -0.140 52.042 52.037 0.242 0.000 0.831 34 A CB -0.291 18.850 19.000 0.234 0.000 1.102 34 A HN 1.064 nan 8.150 nan 0.000 0.513 35 Y N 0.122 120.462 120.300 0.067 0.000 2.693 35 Y HA 0.661 5.212 4.550 0.000 0.000 0.331 35 Y C 1.096 177.004 175.900 0.014 0.000 1.092 35 Y CA -0.433 57.677 58.100 0.016 0.000 1.131 35 Y CB 0.827 39.285 38.460 -0.003 0.000 1.318 35 Y HN 0.688 nan 8.280 nan 0.000 0.510 36 A N 1.110 123.881 122.820 -0.082 0.000 1.881 36 A HA -0.178 4.142 4.320 0.000 0.000 0.219 36 A C 1.936 179.277 177.584 -0.404 0.000 1.215 36 A CA 2.759 54.699 52.037 -0.161 0.000 0.648 36 A CB -1.835 17.185 19.000 0.034 0.000 0.832 36 A HN 1.302 nan 8.150 nan 0.000 0.455 37 G N -2.712 105.589 108.800 -0.832 0.000 2.985 37 G HA2 0.462 4.422 3.960 0.000 0.000 0.209 37 G HA3 0.462 4.422 3.960 0.000 0.000 0.209 37 G C 0.715 175.252 174.900 -0.605 0.000 1.165 37 G CA 0.862 45.628 45.100 -0.556 0.000 0.776 37 G HN 1.559 nan 8.290 nan 0.000 0.541 38 G N -1.262 106.991 108.800 -0.913 0.000 2.350 38 G HA2 0.219 4.179 3.960 0.000 0.000 0.085 38 G HA3 0.219 4.179 3.960 0.000 0.000 0.085 38 G C -1.521 173.260 174.900 -0.198 0.000 1.159 38 G CA 0.050 44.935 45.100 -0.360 0.000 1.146 38 G HN 0.582 nan 8.290 nan 0.000 0.449 39 V N 0.963 120.921 119.914 0.073 0.000 2.604 39 V HA 0.715 4.835 4.120 0.000 0.000 0.305 39 V C -0.548 175.612 176.094 0.109 0.000 1.043 39 V CA -0.569 61.777 62.300 0.078 0.000 0.888 39 V CB 1.549 33.308 31.823 -0.107 0.000 0.995 39 V HN 0.916 nan 8.190 nan 0.000 0.429 40 L N 4.754 125.993 121.223 0.028 0.000 2.282 40 L HA 0.678 5.018 4.340 0.000 0.000 0.288 40 L C -1.257 175.476 176.870 -0.227 0.000 1.033 40 L CA 0.289 55.098 54.840 -0.051 0.000 0.807 40 L CB 0.909 42.915 42.059 -0.089 0.000 1.209 40 L HN 0.467 nan 8.230 nan 0.000 0.423 41 F N 5.079 125.105 119.950 0.126 0.000 2.388 41 F HA 0.643 5.170 4.527 0.000 0.000 0.358 41 F C -0.326 175.517 175.800 0.072 0.000 1.122 41 F CA -0.562 57.505 58.000 0.111 0.000 1.056 41 F CB 1.813 40.914 39.000 0.168 0.000 1.155 41 F HN 0.127 nan 8.300 nan 0.000 0.461 42 V N 2.935 122.980 119.914 0.219 0.000 2.668 42 V HA 0.879 4.999 4.120 0.000 0.000 0.304 42 V C -0.779 175.381 176.094 0.111 0.000 1.071 42 V CA -0.838 61.540 62.300 0.130 0.000 0.894 42 V CB 1.668 33.529 31.823 0.064 0.000 1.008 42 V HN 0.873 nan 8.190 nan 0.000 0.425 43 A N 3.559 126.435 122.820 0.094 0.000 2.520 43 A HA 0.790 5.110 4.320 0.000 0.000 0.298 43 A C -0.529 177.091 177.584 0.060 0.000 1.051 43 A CA -0.761 51.317 52.037 0.069 0.000 0.690 43 A CB 1.408 20.445 19.000 0.063 0.000 1.281 43 A HN 0.962 nan 8.150 nan 0.000 0.402 44 E N 1.041 121.270 120.200 0.049 0.000 2.324 44 E HA 0.389 4.739 4.350 0.000 0.000 0.271 44 E C -0.565 176.067 176.600 0.054 0.000 1.028 44 E CA -0.246 56.181 56.400 0.045 0.000 0.890 44 E CB 0.596 30.317 29.700 0.035 0.000 1.004 44 E HN 0.469 nan 8.360 nan 0.000 0.431 45 N N 3.969 122.700 118.700 0.052 0.000 2.655 45 N HA 0.155 4.895 4.740 0.000 0.000 0.277 45 N C -2.304 173.229 175.510 0.038 0.000 1.177 45 N CA -1.689 51.395 53.050 0.057 0.000 0.882 45 N CB 1.657 40.192 38.487 0.081 0.000 1.481 45 N HN 0.207 nan 8.380 nan 0.000 0.547 46 P HA -0.057 nan 4.420 nan 0.000 0.217 46 P C 0.467 177.772 177.300 0.008 0.000 1.151 46 P CA 0.519 63.628 63.100 0.015 0.000 0.828 46 P CB 0.142 31.848 31.700 0.009 0.000 0.788 47 S N 0.297 115.997 115.700 0.001 0.000 2.566 47 S HA -0.018 4.452 4.470 0.000 0.000 0.280 47 S C 1.508 176.109 174.600 0.001 0.000 1.343 47 S CA -0.204 57.987 58.200 -0.015 0.000 1.036 47 S CB 0.479 63.650 63.200 -0.049 0.000 0.866 47 S HN 0.181 nan 8.310 nan 0.000 0.526 48 R N 1.551 122.048 120.500 -0.005 0.000 2.206 48 R HA 0.180 4.520 4.340 0.000 0.000 0.198 48 R C 1.748 178.057 176.300 0.015 0.000 0.986 48 R CA 0.886 56.990 56.100 0.008 0.000 1.029 48 R CB -0.310 29.992 30.300 0.002 0.000 0.966 48 R HN 0.599 nan 8.270 nan 0.000 0.487 49 S N 0.782 116.482 115.700 -0.001 0.000 2.599 49 S HA 0.257 4.727 4.470 0.000 0.000 0.236 49 S C 0.716 175.329 174.600 0.021 0.000 1.077 49 S CA -0.579 57.627 58.200 0.010 0.000 0.906 49 S CB -0.003 63.191 63.200 -0.010 0.000 0.804 49 S HN 0.084 nan 8.310 nan 0.000 0.497 50 L N 2.943 124.132 121.223 -0.057 0.000 2.433 50 L HA 0.361 4.701 4.340 0.000 0.000 0.284 50 L C -0.262 176.697 176.870 0.148 0.000 1.120 50 L CA -0.074 54.689 54.840 -0.129 0.000 0.879 50 L CB -0.015 41.700 42.059 -0.573 0.000 1.232 50 L HN 0.275 nan 8.230 nan 0.000 0.454 51 Q N 2.703 122.716 119.800 0.355 0.000 2.241 51 Q HA 0.258 4.598 4.340 0.000 0.000 0.254 51 Q C 0.176 176.491 176.000 0.524 0.000 0.917 51 Q CA -0.487 55.528 55.803 0.353 0.000 0.919 51 Q CB 2.071 30.970 28.738 0.268 0.000 1.237 51 Q HN 0.434 nan 8.270 nan 0.000 0.434 52 K N 1.438 122.060 120.400 0.369 0.000 2.358 52 K HA 0.281 4.601 4.320 0.000 0.000 0.197 52 K C -0.119 176.526 176.600 0.076 0.000 1.025 52 K CA 0.339 56.770 56.287 0.239 0.000 1.104 52 K CB 0.630 33.179 32.500 0.082 0.000 0.855 52 K HN 0.446 nan 8.250 nan 0.000 0.531 53 I N 0.069 120.724 120.570 0.143 0.000 2.582 53 I HA 0.223 4.393 4.170 0.000 0.000 0.292 53 I C -0.714 175.495 176.117 0.152 0.000 1.066 53 I CA -0.717 60.610 61.300 0.044 0.000 1.053 53 I CB 2.280 40.300 38.000 0.033 0.000 1.241 53 I HN -0.166 nan 8.210 nan 0.000 0.421 54 S N 3.577 119.294 115.700 0.029 0.000 2.570 54 S HA 0.321 4.792 4.470 0.000 0.000 0.270 54 S C -1.220 173.002 174.600 -0.631 0.000 1.149 54 S CA -0.675 57.476 58.200 -0.082 0.000 0.837 54 S CB 1.758 64.970 63.200 0.019 0.000 1.124 54 S HN 0.677 nan 8.310 nan 0.000 0.465 55 E N 1.909 121.553 120.200 -0.927 0.000 2.383 55 E HA 0.343 4.693 4.350 0.000 0.000 0.264 55 E C 0.056 176.481 176.600 -0.291 0.000 1.050 55 E CA -0.209 55.663 56.400 -0.880 0.000 0.896 55 E CB 0.546 29.937 29.700 -0.515 0.000 0.982 55 E HN 0.624 nan 8.360 nan 0.000 0.424 56 L N 2.751 123.893 121.223 -0.135 0.000 2.675 56 L HA 0.284 4.624 4.340 0.000 0.000 0.178 56 L C -0.050 176.908 176.870 0.147 0.000 1.135 56 L CA -0.180 54.681 54.840 0.035 0.000 0.855 56 L CB 0.317 42.455 42.059 0.131 0.000 1.235 56 L HN 0.562 nan 8.230 nan 0.000 0.499 57 Y N -0.072 120.219 120.300 -0.015 0.000 2.609 57 Y HA 0.183 4.733 4.550 0.000 0.000 0.342 57 Y C 0.518 176.422 175.900 0.008 0.000 1.058 57 Y CA -1.179 56.919 58.100 -0.004 0.000 1.055 57 Y CB 1.198 39.661 38.460 0.004 0.000 1.292 57 Y HN 0.064 nan 8.280 nan 0.000 0.476 58 D N 0.639 120.816 120.400 -0.372 0.000 3.000 58 D HA -0.263 4.377 4.640 0.000 0.000 0.196 58 D C 0.790 177.078 176.300 -0.021 0.000 1.110 58 D CA 2.086 55.958 54.000 -0.213 0.000 0.873 58 D CB 0.123 40.761 40.800 -0.272 0.000 0.948 58 D HN 0.405 nan 8.370 nan 0.000 0.496 59 R N -0.620 119.917 120.500 0.061 0.000 2.629 59 R HA 0.348 4.688 4.340 0.000 0.000 0.386 59 R C -0.324 176.088 176.300 0.187 0.000 1.071 59 R CA -0.185 55.987 56.100 0.121 0.000 1.104 59 R CB 0.849 31.217 30.300 0.113 0.000 1.370 59 R HN 0.122 nan 8.270 nan 0.000 0.574 60 V N -0.254 119.770 119.914 0.183 0.000 2.623 60 V HA 0.825 4.945 4.120 0.000 0.000 0.304 60 V C -0.674 175.505 176.094 0.141 0.000 1.054 60 V CA -0.663 61.761 62.300 0.207 0.000 0.882 60 V CB 1.933 33.894 31.823 0.229 0.000 1.002 60 V HN 0.336 nan 8.190 nan 0.000 0.424 61 G N 4.564 113.479 108.800 0.192 0.000 2.417 61 G HA2 0.678 4.638 3.960 0.000 0.000 0.334 61 G HA3 0.678 4.638 3.960 0.000 0.000 0.334 61 G C -1.636 173.271 174.900 0.012 0.000 1.150 61 G CA -0.628 44.481 45.100 0.015 0.000 0.923 61 G HN 0.825 nan 8.290 nan 0.000 0.485 62 F N 1.440 121.158 119.950 -0.386 0.000 2.507 62 F HA 0.751 5.278 4.527 0.000 0.000 0.325 62 F C -0.159 175.348 175.800 -0.487 0.000 1.116 62 F CA -0.871 56.952 58.000 -0.295 0.000 0.930 62 F CB 2.039 40.938 39.000 -0.167 0.000 1.146 62 F HN 0.712 nan 8.300 nan 0.000 0.447 63 A N 4.471 126.700 122.820 -0.985 0.000 2.459 63 A HA 0.937 5.257 4.320 0.000 0.000 0.296 63 A C -1.747 175.275 177.584 -0.936 0.000 1.039 63 A CA -0.104 51.473 52.037 -0.766 0.000 0.698 63 A CB 1.129 19.911 19.000 -0.362 0.000 1.261 63 A HN 1.549 nan 8.150 nan 0.000 0.405 64 A N 0.658 122.958 122.820 -0.866 0.000 2.556 64 A HA 1.003 5.323 4.320 0.000 0.000 0.294 64 A C -0.402 176.710 177.584 -0.787 0.000 1.091 64 A CA -0.031 51.523 52.037 -0.806 0.000 0.704 64 A CB 1.466 19.959 19.000 -0.844 0.000 1.300 64 A HN 2.546 nan 8.150 nan 0.000 0.406 65 A N -0.197 122.336 122.820 -0.478 0.000 2.401 65 A HA 1.018 5.338 4.320 0.000 0.000 0.310 65 A C 0.332 177.899 177.584 -0.028 0.000 1.075 65 A CA 0.187 52.069 52.037 -0.258 0.000 0.746 65 A CB 1.329 20.270 19.000 -0.098 0.000 1.277 65 A HN 2.850 nan 8.150 nan 0.000 0.425 66 G N 0.426 109.335 108.800 0.182 0.000 2.247 66 G HA2 0.149 4.109 3.960 0.000 0.000 0.229 66 G HA3 0.149 4.109 3.960 0.000 0.000 0.229 66 G C -0.659 174.473 174.900 0.387 0.000 1.345 66 G CA -0.355 44.907 45.100 0.270 0.000 1.100 66 G HN 0.830 nan 8.290 nan 0.000 0.473 67 K N 0.666 121.217 120.400 0.252 0.000 2.363 67 K HA 0.390 4.710 4.320 0.000 0.000 0.289 67 K C 1.242 177.826 176.600 -0.027 0.000 1.063 67 K CA -0.248 56.109 56.287 0.116 0.000 0.967 67 K CB 0.135 32.633 32.500 -0.002 0.000 0.987 67 K HN 0.424 nan 8.250 nan 0.000 0.473 68 F N 5.607 125.404 119.950 -0.254 0.000 2.027 68 F HA -0.391 4.136 4.527 0.000 0.000 0.297 68 F C 2.128 177.436 175.800 -0.820 0.000 1.129 68 F CA 2.475 59.979 58.000 -0.827 0.000 1.195 68 F CB -0.218 38.563 39.000 -0.365 0.000 0.960 68 F HN 0.783 nan 8.300 nan 0.000 0.485 69 N N 0.408 118.954 118.700 -0.257 0.000 2.334 69 N HA -0.252 4.488 4.740 0.000 0.000 0.187 69 N C 1.332 176.630 175.510 -0.353 0.000 1.016 69 N CA 2.021 54.915 53.050 -0.259 0.000 0.879 69 N CB -0.767 37.677 38.487 -0.072 0.000 0.965 69 N HN 0.607 nan 8.380 nan 0.000 0.438 70 E N 0.050 120.014 120.200 -0.393 0.000 2.060 70 E HA -0.060 4.290 4.350 0.000 0.000 0.189 70 E C 1.793 178.395 176.600 0.004 0.000 0.974 70 E CA 1.016 57.220 56.400 -0.326 0.000 0.808 70 E CB -0.310 29.046 29.700 -0.572 0.000 0.768 70 E HN 0.582 nan 8.360 nan 0.000 0.453 71 F N 1.285 121.234 119.950 -0.003 0.000 2.456 71 F HA 0.094 4.621 4.527 0.000 0.000 0.298 71 F C 1.616 177.378 175.800 -0.063 0.000 1.104 71 F CA 0.846 58.891 58.000 0.075 0.000 1.435 71 F CB -0.507 38.565 39.000 0.120 0.000 1.078 71 F HN -0.133 nan 8.300 nan 0.000 0.546 72 D N 0.629 120.641 120.400 -0.646 0.000 2.144 72 D HA -0.222 4.418 4.640 0.000 0.000 0.200 72 D C 2.134 178.290 176.300 -0.240 0.000 0.978 72 D CA 1.317 54.993 54.000 -0.539 0.000 0.833 72 D CB -0.398 39.794 40.800 -1.014 0.000 0.961 72 D HN 0.251 nan 8.370 nan 0.000 0.470 73 N N 0.188 118.794 118.700 -0.157 0.000 2.007 73 N HA -0.164 4.577 4.740 0.000 0.000 0.197 73 N C 2.075 177.610 175.510 0.041 0.000 1.050 73 N CA 1.200 54.241 53.050 -0.014 0.000 0.856 73 N CB -0.373 38.165 38.487 0.086 0.000 1.050 73 N HN 0.276 nan 8.380 nan 0.000 0.423 74 L N 0.998 122.308 121.223 0.144 0.000 2.043 74 L HA -0.162 4.179 4.340 0.000 0.000 0.212 74 L C 2.855 179.804 176.870 0.132 0.000 1.075 74 L CA 1.132 56.119 54.840 0.245 0.000 0.752 74 L CB -0.491 41.791 42.059 0.371 0.000 0.891 74 L HN 0.255 nan 8.230 nan 0.000 0.432 75 R N 0.357 120.724 120.500 -0.222 0.000 2.096 75 R HA -0.215 4.125 4.340 0.000 0.000 0.240 75 R C 2.514 178.632 176.300 -0.304 0.000 1.139 75 R CA 1.814 57.470 56.100 -0.740 0.000 0.952 75 R CB -0.112 29.695 30.300 -0.821 0.000 0.854 75 R HN 0.319 nan 8.270 nan 0.000 0.436 76 R N -0.814 119.591 120.500 -0.158 0.000 2.070 76 R HA -0.095 4.245 4.340 0.000 0.000 0.232 76 R C 2.477 178.756 176.300 -0.035 0.000 1.138 76 R CA 1.424 57.477 56.100 -0.079 0.000 0.936 76 R CB -0.885 29.385 30.300 -0.050 0.000 0.839 76 R HN 0.415 nan 8.270 nan 0.000 0.429 77 G N 0.440 109.235 108.800 -0.008 0.000 2.547 77 G HA2 -0.322 3.638 3.960 0.000 0.000 0.221 77 G HA3 -0.322 3.638 3.960 0.000 0.000 0.221 77 G C 1.481 176.373 174.900 -0.014 0.000 1.140 77 G CA 1.293 46.392 45.100 -0.002 0.000 0.760 77 G HN 0.498 nan 8.290 nan 0.000 0.583 78 G N 1.144 109.935 108.800 -0.016 0.000 2.511 78 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 78 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 78 G C 1.774 176.705 174.900 0.052 0.000 1.218 78 G CA 0.939 46.032 45.100 -0.010 0.000 0.788 78 G HN 0.444 nan 8.290 nan 0.000 0.560 79 I N 0.221 120.802 120.570 0.017 0.000 2.194 79 I HA -0.254 3.916 4.170 0.000 0.000 0.246 79 I C 3.033 179.165 176.117 0.026 0.000 1.093 79 I CA 1.147 62.462 61.300 0.026 0.000 1.355 79 I CB -0.300 37.696 38.000 -0.007 0.000 1.046 79 I HN 0.154 nan 8.210 nan 0.000 0.413 80 Q N 0.455 120.268 119.800 0.023 0.000 2.014 80 Q HA -0.255 4.085 4.340 0.000 0.000 0.207 80 Q C 2.218 178.242 176.000 0.040 0.000 0.993 80 Q CA 2.139 57.959 55.803 0.028 0.000 0.850 80 Q CB -0.675 28.081 28.738 0.030 0.000 0.916 80 Q HN 0.503 nan 8.270 nan 0.000 0.417 81 F N 0.797 120.697 119.950 -0.084 0.000 2.069 81 F HA -0.206 4.321 4.527 0.000 0.000 0.298 81 F C 2.087 177.820 175.800 -0.111 0.000 1.113 81 F CA 1.626 59.565 58.000 -0.102 0.000 1.214 81 F CB -0.720 38.189 39.000 -0.152 0.000 0.978 81 F HN 0.081 nan 8.300 nan 0.000 0.474 82 A N 0.553 123.190 122.820 -0.305 0.000 1.842 82 A HA -0.263 4.057 4.320 0.000 0.000 0.217 82 A C 2.157 179.441 177.584 -0.499 0.000 1.206 82 A CA 2.142 53.879 52.037 -0.499 0.000 0.630 82 A CB -1.435 17.442 19.000 -0.204 0.000 0.839 82 A HN 0.504 nan 8.150 nan 0.000 0.447 83 D N -0.785 119.535 120.400 -0.135 0.000 2.157 83 D HA -0.161 4.479 4.640 0.000 0.000 0.191 83 D C 2.067 178.336 176.300 -0.052 0.000 1.004 83 D CA 2.131 56.154 54.000 0.038 0.000 0.854 83 D CB -0.689 40.154 40.800 0.072 0.000 0.936 83 D HN 0.477 nan 8.370 nan 0.000 0.446 84 T N 1.106 115.590 114.554 -0.115 0.000 2.622 84 T HA -0.182 4.168 4.350 0.000 0.000 0.266 84 T C 1.974 176.580 174.700 -0.155 0.000 1.047 84 T CA 0.900 62.947 62.100 -0.087 0.000 1.159 84 T CB -0.087 68.726 68.868 -0.092 0.000 0.863 84 T HN 0.045 nan 8.240 nan 0.000 0.422 85 R N 0.726 121.007 120.500 -0.365 0.000 2.113 85 R HA -0.108 4.232 4.340 0.000 0.000 0.244 85 R C 2.722 178.923 176.300 -0.166 0.000 1.142 85 R CA 1.973 57.871 56.100 -0.336 0.000 0.953 85 R CB -1.260 28.627 30.300 -0.689 0.000 0.860 85 R HN 0.535 nan 8.270 nan 0.000 0.438 86 G N -1.169 107.489 108.800 -0.236 0.000 2.443 86 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 86 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 86 G C 1.332 176.295 174.900 0.105 0.000 1.131 86 G CA 0.540 45.612 45.100 -0.047 0.000 0.775 86 G HN 0.408 nan 8.290 nan 0.000 0.547 87 Y N 1.680 121.940 120.300 -0.067 0.000 2.314 87 Y HA 0.336 4.886 4.550 0.000 0.000 0.294 87 Y C 2.740 178.558 175.900 -0.137 0.000 1.119 87 Y CA 0.409 58.470 58.100 -0.065 0.000 1.179 87 Y CB -0.352 38.071 38.460 -0.061 0.000 1.025 87 Y HN 0.218 nan 8.280 nan 0.000 0.541 88 A N -0.454 122.183 122.820 -0.305 0.000 1.858 88 A HA -0.133 4.187 4.320 0.000 0.000 0.216 88 A C 1.475 178.636 177.584 -0.705 0.000 1.190 88 A CA 2.136 53.798 52.037 -0.624 0.000 0.617 88 A CB -0.922 17.613 19.000 -0.776 0.000 0.827 88 A HN 0.530 nan 8.150 nan 0.000 0.443 89 Y N -2.005 118.223 120.300 -0.120 0.000 2.917 89 Y HA 0.499 5.049 4.550 0.000 0.000 0.177 89 Y C 0.535 176.406 175.900 -0.049 0.000 0.935 89 Y CA 0.006 58.056 58.100 -0.083 0.000 1.653 89 Y CB 0.007 38.427 38.460 -0.067 0.000 1.223 89 Y HN 0.324 nan 8.280 nan 0.000 0.443 90 D N -2.110 118.394 120.400 0.173 0.000 2.623 90 D HA 0.293 4.933 4.640 0.000 0.000 0.241 90 D C 0.303 176.691 176.300 0.146 0.000 1.241 90 D CA -0.569 53.507 54.000 0.127 0.000 0.788 90 D CB 1.194 42.060 40.800 0.111 0.000 1.413 90 D HN 0.043 nan 8.370 nan 0.000 0.429 91 R N 0.873 121.491 120.500 0.197 0.000 2.133 91 R HA -0.207 4.133 4.340 0.000 0.000 0.245 91 R C 1.512 177.975 176.300 0.271 0.000 1.137 91 R CA 1.211 57.507 56.100 0.327 0.000 0.947 91 R CB -0.351 30.088 30.300 0.232 0.000 0.865 91 R HN 0.303 nan 8.270 nan 0.000 0.437 92 R N 0.896 121.519 120.500 0.206 0.000 2.341 92 R HA -0.082 4.258 4.340 0.000 0.000 0.213 92 R C 0.275 176.699 176.300 0.206 0.000 1.082 92 R CA 1.072 57.331 56.100 0.265 0.000 1.017 92 R CB 0.017 30.469 30.300 0.253 0.000 0.860 92 R HN 0.279 nan 8.270 nan 0.000 0.473 93 D N -1.335 119.137 120.400 0.120 0.000 2.368 93 D HA 0.073 4.713 4.640 0.000 0.000 0.218 93 D C -0.512 175.780 176.300 -0.014 0.000 1.112 93 D CA 0.068 54.090 54.000 0.038 0.000 0.834 93 D CB 0.563 41.365 40.800 0.004 0.000 0.953 93 D HN -0.117 nan 8.370 nan 0.000 0.505 94 V N 1.069 120.975 119.914 -0.014 0.000 2.481 94 V HA 0.348 4.468 4.120 0.000 0.000 0.286 94 V C 1.413 177.542 176.094 0.058 0.000 1.042 94 V CA -0.034 62.212 62.300 -0.089 0.000 0.928 94 V CB 1.768 33.385 31.823 -0.343 0.000 0.986 94 V HN 0.233 nan 8.190 nan 0.000 0.462 95 T N -0.624 113.967 114.554 0.062 0.000 2.969 95 T HA 0.312 4.662 4.350 0.000 0.000 0.258 95 T C 1.459 176.235 174.700 0.126 0.000 0.962 95 T CA 1.154 63.318 62.100 0.106 0.000 0.903 95 T CB 0.657 69.566 68.868 0.067 0.000 1.177 95 T HN 1.464 nan 8.240 nan 0.000 0.511 96 G N 2.483 111.347 108.800 0.106 0.000 2.507 96 G HA2 -0.419 3.541 3.960 0.000 0.000 0.240 96 G HA3 -0.419 3.541 3.960 0.000 0.000 0.240 96 G C 1.300 176.160 174.900 -0.066 0.000 1.119 96 G CA 0.730 45.898 45.100 0.115 0.000 0.664 96 G HN 0.607 nan 8.290 nan 0.000 0.516 97 R N 1.059 121.489 120.500 -0.117 0.000 2.105 97 R HA -0.067 4.273 4.340 0.000 0.000 0.239 97 R C 2.569 178.720 176.300 -0.249 0.000 1.135 97 R CA 2.534 58.398 56.100 -0.394 0.000 0.967 97 R CB -0.601 29.640 30.300 -0.099 0.000 0.861 97 R HN 0.733 nan 8.270 nan 0.000 0.442 98 Q N -0.060 119.692 119.800 -0.080 0.000 2.002 98 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 98 Q C 2.265 178.232 176.000 -0.054 0.000 0.988 98 Q CA 1.746 57.539 55.803 -0.017 0.000 0.843 98 Q CB -0.174 28.634 28.738 0.116 0.000 0.908 98 Q HN 0.187 nan 8.270 nan 0.000 0.420 99 L N 0.432 121.663 121.223 0.014 0.000 2.127 99 L HA -0.222 4.118 4.340 0.000 0.000 0.211 99 L C 2.309 179.155 176.870 -0.039 0.000 1.089 99 L CA 1.677 56.495 54.840 -0.038 0.000 0.757 99 L CB -0.842 41.293 42.059 0.125 0.000 0.899 99 L HN 0.198 nan 8.230 nan 0.000 0.434 100 A N -0.277 122.503 122.820 -0.065 0.000 1.865 100 A HA -0.253 4.067 4.320 0.000 0.000 0.217 100 A C 2.229 179.758 177.584 -0.091 0.000 1.191 100 A CA 2.012 53.996 52.037 -0.087 0.000 0.623 100 A CB -0.703 18.024 19.000 -0.454 0.000 0.826 100 A HN 0.485 nan 8.150 nan 0.000 0.444 101 N N 0.145 118.748 118.700 -0.162 0.000 2.061 101 N HA -0.163 4.577 4.740 0.000 0.000 0.193 101 N C 1.827 177.233 175.510 -0.173 0.000 1.030 101 N CA 1.874 54.836 53.050 -0.147 0.000 0.856 101 N CB -0.603 37.795 38.487 -0.149 0.000 1.023 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 V N 0.784 120.529 119.914 -0.282 0.000 2.237 102 V HA -0.246 3.874 4.120 0.000 0.000 0.245 102 V C 1.965 177.893 176.094 -0.277 0.000 1.046 102 V CA 1.552 63.600 62.300 -0.420 0.000 1.007 102 V CB -0.947 30.412 31.823 -0.774 0.000 0.638 102 V HN 0.189 nan 8.190 nan 0.000 0.445 103 Y N 0.902 121.125 120.300 -0.129 0.000 2.114 103 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 103 Y C 2.590 178.443 175.900 -0.079 0.000 1.165 103 Y CA 1.358 59.418 58.100 -0.067 0.000 1.148 103 Y CB -1.273 37.187 38.460 0.000 0.000 0.972 103 Y HN 0.190 nan 8.280 nan 0.000 0.504 104 A N -0.477 122.381 122.820 0.065 0.000 1.908 104 A HA -0.300 4.020 4.320 0.000 0.000 0.218 104 A C 2.164 179.724 177.584 -0.040 0.000 1.181 104 A CA 2.018 54.049 52.037 -0.010 0.000 0.627 104 A CB -0.796 18.181 19.000 -0.039 0.000 0.818 104 A HN 0.418 nan 8.150 nan 0.000 0.445 105 Q N -0.521 119.237 119.800 -0.069 0.000 2.020 105 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 105 Q C 2.217 178.177 176.000 -0.066 0.000 0.982 105 Q CA 2.579 58.334 55.803 -0.080 0.000 0.838 105 Q CB -0.900 27.766 28.738 -0.121 0.000 0.899 105 Q HN 0.641 nan 8.270 nan 0.000 0.423 106 T N 0.872 115.379 114.554 -0.078 0.000 2.607 106 T HA -0.172 4.178 4.350 0.000 0.000 0.267 106 T C 1.792 176.453 174.700 -0.065 0.000 1.049 106 T CA 1.624 63.677 62.100 -0.077 0.000 1.162 106 T CB -0.512 68.311 68.868 -0.074 0.000 0.863 106 T HN 0.209 nan 8.240 nan 0.000 0.424 107 L N 0.686 121.890 121.223 -0.032 0.000 2.079 107 L HA -0.054 4.286 4.340 0.000 0.000 0.210 107 L C 3.031 179.920 176.870 0.030 0.000 1.081 107 L CA 1.341 56.171 54.840 -0.017 0.000 0.752 107 L CB -1.170 40.901 42.059 0.020 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.433 108 G N -0.377 108.425 108.800 0.003 0.000 2.491 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 108 G C 1.538 176.486 174.900 0.080 0.000 1.180 108 G CA 1.515 46.632 45.100 0.027 0.000 0.774 108 G HN 0.316 nan 8.290 nan 0.000 0.562 109 T N 1.462 116.032 114.554 0.027 0.000 2.652 109 T HA -0.112 4.238 4.350 0.000 0.000 0.267 109 T C 2.378 177.103 174.700 0.040 0.000 1.039 109 T CA 1.243 63.356 62.100 0.022 0.000 1.153 109 T CB -0.275 68.583 68.868 -0.017 0.000 0.863 109 T HN 0.258 nan 8.240 nan 0.000 0.428 110 I N 0.430 121.008 120.570 0.013 0.000 2.113 110 I HA -0.246 3.925 4.170 0.000 0.000 0.242 110 I C 2.127 178.316 176.117 0.120 0.000 1.057 110 I CA 1.689 63.001 61.300 0.020 0.000 1.314 110 I CB -0.471 37.464 38.000 -0.109 0.000 1.022 110 I HN 0.134 nan 8.210 nan 0.000 0.408 111 F N 1.170 121.140 119.950 0.034 0.000 2.449 111 F HA -0.226 4.301 4.527 0.000 0.000 0.299 111 F C 2.113 177.947 175.800 0.056 0.000 1.092 111 F CA 1.744 59.791 58.000 0.078 0.000 1.446 111 F CB -0.222 38.833 39.000 0.093 0.000 1.084 111 F HN 0.043 nan 8.300 nan 0.000 0.567 112 T N -1.768 112.824 114.554 0.064 0.000 3.111 112 T HA 0.030 4.380 4.350 0.000 0.000 0.236 112 T C 1.503 176.189 174.700 -0.025 0.000 0.984 112 T CA 0.576 62.674 62.100 -0.003 0.000 1.195 112 T CB -0.056 68.843 68.868 0.052 0.000 0.929 112 T HN -0.034 nan 8.240 nan 0.000 0.431 113 E N 1.333 121.534 120.200 0.002 0.000 2.033 113 E HA 0.096 4.446 4.350 0.000 0.000 0.189 113 E C 0.890 177.491 176.600 0.001 0.000 0.979 113 E CA 0.662 57.061 56.400 -0.001 0.000 0.802 113 E CB -0.059 29.643 29.700 0.004 0.000 0.763 113 E HN 0.348 nan 8.360 nan 0.000 0.449 114 Q N 0.066 119.877 119.800 0.018 0.000 2.395 114 Q HA 0.095 4.435 4.340 0.000 0.000 0.271 114 Q C 1.009 177.020 176.000 0.018 0.000 1.026 114 Q CA 0.476 56.303 55.803 0.040 0.000 0.900 114 Q CB 1.053 29.850 28.738 0.097 0.000 1.266 114 Q HN 0.227 nan 8.270 nan 0.000 0.430 115 A N 3.612 126.444 122.820 0.021 0.000 1.841 115 A HA -0.147 4.173 4.320 0.000 0.000 0.216 115 A C 0.992 178.572 177.584 -0.008 0.000 1.199 115 A CA 1.530 53.567 52.037 -0.000 0.000 0.621 115 A CB -0.029 18.974 19.000 0.005 0.000 0.835 115 A HN 0.564 nan 8.150 nan 0.000 0.445 116 K N 0.914 121.327 120.400 0.023 0.000 2.235 116 K HA 0.358 4.678 4.320 0.000 0.000 0.266 116 K C -3.065 173.594 176.600 0.098 0.000 0.980 116 K CA -2.328 53.975 56.287 0.026 0.000 0.849 116 K CB 1.469 33.979 32.500 0.017 0.000 1.098 116 K HN 0.131 nan 8.250 nan 0.000 0.445 117 P HA 0.063 nan 4.420 nan 0.000 0.274 117 P C -0.639 176.867 177.300 0.342 0.000 1.231 117 P CA -0.272 62.984 63.100 0.260 0.000 0.790 117 P CB 0.270 32.161 31.700 0.318 0.000 0.951 118 Y N 0.624 121.027 120.300 0.173 0.000 2.717 118 Y HA -0.034 4.516 4.550 0.000 0.000 0.330 118 Y C 1.427 177.413 175.900 0.144 0.000 1.217 118 Y CA 0.501 58.687 58.100 0.144 0.000 1.506 118 Y CB -0.172 38.381 38.460 0.155 0.000 1.268 118 Y HN 0.385 nan 8.280 nan 0.000 0.561 119 E N 3.316 123.606 120.200 0.150 0.000 2.028 119 E HA 0.364 4.714 4.350 0.000 0.000 0.275 119 E C -0.910 175.786 176.600 0.160 0.000 1.171 119 E CA -0.338 56.122 56.400 0.100 0.000 1.186 119 E CB 0.017 29.736 29.700 0.032 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.480 118.571 119.914 0.228 0.000 3.188 120 V HA 0.607 4.727 4.120 0.000 0.000 0.305 120 V C -0.825 175.374 176.094 0.175 0.000 1.232 120 V CA -1.120 61.313 62.300 0.222 0.000 1.043 120 V CB 2.409 34.415 31.823 0.305 0.000 1.068 120 V HN 0.289 nan 8.190 nan 0.000 0.439 121 E N 0.835 121.078 120.200 0.072 0.000 2.308 121 E HA 0.739 5.089 4.350 0.000 0.000 0.275 121 E C -2.114 174.417 176.600 -0.115 0.000 0.890 121 E CA -0.644 55.764 56.400 0.012 0.000 0.754 121 E CB 2.246 31.962 29.700 0.027 0.000 1.207 121 E HN 0.729 nan 8.360 nan 0.000 0.426 122 L N 2.331 123.460 121.223 -0.157 0.000 2.301 122 L HA 0.662 5.002 4.340 0.000 0.000 0.264 122 L C -1.125 175.591 176.870 -0.257 0.000 1.016 122 L CA -0.751 53.894 54.840 -0.324 0.000 0.821 122 L CB 2.062 43.887 42.059 -0.391 0.000 1.346 122 L HN 0.699 nan 8.230 nan 0.000 0.429 123 C N 1.874 120.962 119.300 -0.352 0.000 2.516 123 C HA 0.806 5.266 4.460 0.000 0.000 0.338 123 C C -1.073 173.869 174.990 -0.079 0.000 1.132 123 C CA -0.512 58.428 59.018 -0.130 0.000 1.310 123 C CB 0.484 28.208 27.740 -0.027 0.000 1.898 123 C HN 0.494 nan 8.230 nan 0.000 0.452 124 V N 5.341 125.319 119.914 0.107 0.000 2.435 124 V HA 0.869 4.989 4.120 0.000 0.000 0.290 124 V C 0.509 176.811 176.094 0.347 0.000 1.030 124 V CA -0.041 62.399 62.300 0.233 0.000 0.881 124 V CB 1.453 33.440 31.823 0.273 0.000 0.983 124 V HN 1.193 nan 8.190 nan 0.000 0.445 125 A N 3.790 126.832 122.820 0.370 0.000 2.359 125 A HA 0.775 5.095 4.320 0.000 0.000 0.303 125 A C -0.668 177.102 177.584 0.310 0.000 1.066 125 A CA -0.573 51.668 52.037 0.340 0.000 0.730 125 A CB 1.401 20.621 19.000 0.367 0.000 1.211 125 A HN 0.840 nan 8.150 nan 0.000 0.439 126 E N 1.404 121.759 120.200 0.258 0.000 2.227 126 E HA 0.638 4.988 4.350 0.000 0.000 0.268 126 E C -1.841 174.866 176.600 0.178 0.000 0.907 126 E CA -0.621 55.920 56.400 0.234 0.000 0.786 126 E CB 2.156 32.007 29.700 0.251 0.000 1.191 126 E HN 0.611 nan 8.360 nan 0.000 0.411 127 V N 3.428 123.451 119.914 0.182 0.000 2.569 127 V HA 0.625 4.745 4.120 0.000 0.000 0.301 127 V C -0.358 175.843 176.094 0.178 0.000 1.044 127 V CA -0.160 62.226 62.300 0.143 0.000 0.874 127 V CB 1.184 33.077 31.823 0.118 0.000 1.002 127 V HN 0.982 nan 8.190 nan 0.000 0.424 128 A N 5.645 128.557 122.820 0.154 0.000 2.655 128 A HA 0.014 4.335 4.320 0.000 0.000 0.226 128 A C 0.440 178.196 177.584 0.286 0.000 1.081 128 A CA 0.727 52.873 52.037 0.182 0.000 0.802 128 A CB -0.438 18.615 19.000 0.088 0.000 0.973 128 A HN 1.025 nan 8.150 nan 0.000 0.501 129 H N -0.136 118.991 119.070 0.095 0.000 2.822 129 H HA 0.034 4.590 4.556 0.000 0.000 0.373 129 H C 1.005 176.426 175.328 0.155 0.000 1.223 129 H CA 0.163 56.285 56.048 0.123 0.000 1.436 129 H CB 0.193 30.020 29.762 0.108 0.000 1.439 129 H HN 0.796 nan 8.280 nan 0.000 0.618 130 Y N 1.822 122.210 120.300 0.147 0.000 1.911 130 Y HA -0.318 4.232 4.550 0.000 0.000 0.244 130 Y C 2.299 178.243 175.900 0.074 0.000 1.139 130 Y CA 2.054 60.204 58.100 0.084 0.000 1.070 130 Y CB -1.012 37.482 38.460 0.057 0.000 0.919 130 Y HN 0.760 nan 8.280 nan 0.000 0.497 131 G N 0.151 108.845 108.800 -0.177 0.000 2.511 131 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 131 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 131 G C 0.574 175.405 174.900 -0.115 0.000 1.218 131 G CA 0.574 45.503 45.100 -0.284 0.000 0.788 131 G HN 0.567 nan 8.290 nan 0.000 0.560 132 E N 1.326 121.511 120.200 -0.025 0.000 2.565 132 E HA 0.040 4.390 4.350 0.000 0.000 0.268 132 E C -0.497 176.099 176.600 -0.007 0.000 1.000 132 E CA 0.810 57.201 56.400 -0.015 0.000 0.964 132 E CB 0.202 29.894 29.700 -0.013 0.000 0.955 132 E HN 0.288 nan 8.360 nan 0.000 0.459 133 T N 2.042 116.587 114.554 -0.016 0.000 2.809 133 T HA 0.622 4.972 4.350 0.000 0.000 0.284 133 T C -0.640 174.057 174.700 -0.005 0.000 0.992 133 T CA -1.036 61.060 62.100 -0.008 0.000 0.957 133 T CB 1.682 70.540 68.868 -0.017 0.000 0.942 133 T HN 0.421 nan 8.240 nan 0.000 0.439 134 K N 1.153 121.556 120.400 0.006 0.000 2.551 134 K HA 0.453 4.773 4.320 0.000 0.000 0.269 134 K C -0.955 175.652 176.600 0.013 0.000 0.949 134 K CA -0.822 55.468 56.287 0.006 0.000 0.849 134 K CB 1.756 34.258 32.500 0.004 0.000 1.411 134 K HN 0.387 nan 8.250 nan 0.000 0.432 135 R N 3.576 124.082 120.500 0.011 0.000 2.399 135 R HA 0.159 4.500 4.340 0.000 0.000 0.324 135 R C -2.063 174.246 176.300 0.015 0.000 1.030 135 R CA -1.306 54.803 56.100 0.014 0.000 0.984 135 R CB -0.040 30.266 30.300 0.010 0.000 0.961 135 R HN 0.534 nan 8.270 nan 0.000 0.433 136 P HA -0.015 nan 4.420 nan 0.000 0.262 136 P C -0.557 176.742 177.300 -0.002 0.000 1.182 136 P CA 0.320 63.435 63.100 0.025 0.000 0.761 136 P CB 0.642 32.352 31.700 0.017 0.000 0.795 137 E N 2.334 122.530 120.200 -0.007 0.000 2.195 137 E HA 0.514 4.864 4.350 0.000 0.000 0.271 137 E C -0.940 175.564 176.600 -0.160 0.000 0.923 137 E CA -0.747 55.582 56.400 -0.118 0.000 0.790 137 E CB 0.879 30.507 29.700 -0.119 0.000 1.155 137 E HN 0.378 nan 8.360 nan 0.000 0.402 138 L N 4.052 125.083 121.223 -0.319 0.000 2.365 138 L HA 0.507 4.847 4.340 0.000 0.000 0.273 138 L C -1.283 175.322 176.870 -0.440 0.000 1.000 138 L CA -0.986 53.711 54.840 -0.238 0.000 0.819 138 L CB 1.203 43.176 42.059 -0.143 0.000 1.284 138 L HN 0.613 nan 8.230 nan 0.000 0.418 139 Y N 1.268 121.570 120.300 0.003 0.000 2.425 139 Y HA 0.511 5.061 4.550 0.000 0.000 0.344 139 Y C -0.172 175.708 175.900 -0.034 0.000 0.969 139 Y CA -0.692 57.400 58.100 -0.014 0.000 1.052 139 Y CB 2.183 40.654 38.460 0.018 0.000 1.215 139 Y HN 0.432 nan 8.280 nan 0.000 0.451 140 R N 3.356 123.910 120.500 0.090 0.000 2.310 140 R HA 0.663 5.003 4.340 0.000 0.000 0.324 140 R C -1.851 174.450 176.300 0.001 0.000 0.955 140 R CA -0.682 55.424 56.100 0.009 0.000 0.830 140 R CB 0.512 30.788 30.300 -0.040 0.000 1.154 140 R HN 0.657 nan 8.270 nan 0.000 0.458 141 I N 3.751 124.306 120.570 -0.026 0.000 2.362 141 I HA 0.226 4.396 4.170 0.000 0.000 0.289 141 I C 0.703 176.780 176.117 -0.067 0.000 0.994 141 I CA -0.369 60.908 61.300 -0.039 0.000 1.158 141 I CB 1.864 39.855 38.000 -0.014 0.000 1.315 141 I HN 0.597 nan 8.210 nan 0.000 0.451 142 T N 1.697 116.182 114.554 -0.115 0.000 2.862 142 T HA 0.277 4.627 4.350 0.000 0.000 0.276 142 T C 1.253 175.851 174.700 -0.170 0.000 0.974 142 T CA -0.275 61.726 62.100 -0.165 0.000 0.966 142 T CB 0.553 69.223 68.868 -0.330 0.000 1.072 142 T HN 0.592 nan 8.240 nan 0.000 0.538 143 Y N 0.399 120.663 120.300 -0.059 0.000 2.274 143 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 143 Y C 1.882 177.685 175.900 -0.161 0.000 1.145 143 Y CA 1.399 59.486 58.100 -0.022 0.000 1.203 143 Y CB -0.858 37.633 38.460 0.051 0.000 0.984 143 Y HN 0.688 nan 8.280 nan 0.000 0.533 144 D N -0.411 119.421 120.400 -0.946 0.000 2.340 144 D HA 0.117 4.757 4.640 0.000 0.000 0.220 144 D C 1.734 177.701 176.300 -0.555 0.000 1.039 144 D CA 0.840 54.140 54.000 -1.165 0.000 0.866 144 D CB 0.104 40.001 40.800 -1.506 0.000 0.913 144 D HN 0.603 nan 8.370 nan 0.000 0.523 145 G N 0.121 108.716 108.800 -0.342 0.000 2.213 145 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 145 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 145 G C 0.376 175.171 174.900 -0.174 0.000 0.992 145 G CA 0.158 45.149 45.100 -0.182 0.000 0.632 145 G HN 0.401 nan 8.290 nan 0.000 0.511 146 S N 0.664 116.218 115.700 -0.244 0.000 2.563 146 S HA 0.514 4.984 4.470 0.000 0.000 0.284 146 S C 0.106 174.631 174.600 -0.126 0.000 1.331 146 S CA 0.465 58.556 58.200 -0.182 0.000 1.047 146 S CB 1.272 64.342 63.200 -0.217 0.000 0.859 146 S HN 0.686 nan 8.310 nan 0.000 0.514 147 I N 1.776 122.299 120.570 -0.079 0.000 2.569 147 I HA 0.660 4.830 4.170 0.000 0.000 0.290 147 I C -0.900 175.212 176.117 -0.008 0.000 1.088 147 I CA -0.517 60.765 61.300 -0.030 0.000 1.047 147 I CB 1.267 39.259 38.000 -0.013 0.000 1.237 147 I HN 0.718 nan 8.210 nan 0.000 0.421 148 A N 6.150 128.976 122.820 0.009 0.000 2.498 148 A HA 0.724 5.044 4.320 0.000 0.000 0.298 148 A C -1.561 176.026 177.584 0.005 0.000 1.075 148 A CA -0.634 51.400 52.037 -0.006 0.000 0.714 148 A CB 1.580 20.546 19.000 -0.057 0.000 1.299 148 A HN 0.666 nan 8.150 nan 0.000 0.407 149 D N 1.558 121.925 120.400 -0.056 0.000 2.425 149 D HA 0.474 5.114 4.640 0.000 0.000 0.240 149 D C -0.693 175.455 176.300 -0.254 0.000 1.080 149 D CA -0.298 53.578 54.000 -0.208 0.000 0.836 149 D CB 1.424 41.990 40.800 -0.390 0.000 1.125 149 D HN 0.275 nan 8.370 nan 0.000 0.525 150 E N 2.419 122.451 120.200 -0.279 0.000 2.313 150 E HA 0.232 4.582 4.350 0.000 0.000 0.276 150 E C -1.465 174.936 176.600 -0.331 0.000 1.031 150 E CA -1.699 54.504 56.400 -0.328 0.000 0.857 150 E CB 1.556 31.021 29.700 -0.391 0.000 1.040 150 E HN 0.301 nan 8.360 nan 0.000 0.408 151 P HA 0.019 nan 4.420 nan 0.000 0.245 151 P C 0.086 177.238 177.300 -0.246 0.000 1.203 151 P CA 1.149 64.039 63.100 -0.349 0.000 0.792 151 P CB 0.446 31.869 31.700 -0.462 0.000 0.997 152 H N -1.507 117.406 119.070 -0.262 0.000 2.326 152 H HA 0.296 4.852 4.556 0.000 0.000 0.272 152 H C 0.197 175.403 175.328 -0.203 0.000 0.949 152 H CA -0.080 55.785 56.048 -0.305 0.000 1.175 152 H CB 0.513 29.936 29.762 -0.565 0.000 1.462 152 H HN 0.053 nan 8.280 nan 0.000 0.514 153 F N -0.733 119.088 119.950 -0.215 0.000 2.703 153 F HA 0.598 5.125 4.527 0.000 0.000 0.308 153 F C -2.117 173.613 175.800 -0.117 0.000 1.126 153 F CA -1.369 56.533 58.000 -0.163 0.000 0.959 153 F CB 1.118 40.000 39.000 -0.197 0.000 1.297 153 F HN -0.316 nan 8.300 nan 0.000 0.441 154 V N 2.623 122.569 119.914 0.053 0.000 2.656 154 V HA 0.776 4.896 4.120 0.000 0.000 0.307 154 V C -0.838 175.312 176.094 0.093 0.000 1.051 154 V CA -0.847 61.447 62.300 -0.011 0.000 0.893 154 V CB 1.732 33.529 31.823 -0.042 0.000 0.999 154 V HN 0.833 nan 8.190 nan 0.000 0.426 155 V N 5.706 125.667 119.914 0.078 0.000 2.680 155 V HA 0.778 4.898 4.120 0.000 0.000 0.309 155 V C -0.244 175.871 176.094 0.035 0.000 1.052 155 V CA -0.479 61.870 62.300 0.082 0.000 0.908 155 V CB 1.778 33.673 31.823 0.121 0.000 1.001 155 V HN 0.995 nan 8.190 nan 0.000 0.431 156 M N 1.931 121.546 119.600 0.025 0.000 2.562 156 M HA 0.800 5.280 4.480 0.000 0.000 0.281 156 M C -0.306 176.000 176.300 0.010 0.000 1.195 156 M CA -0.258 55.048 55.300 0.010 0.000 0.888 156 M CB 2.137 34.726 32.600 -0.018 0.000 1.731 156 M HN 1.402 nan 8.290 nan 0.000 0.493 157 G N 0.600 109.411 108.800 0.020 0.000 2.999 157 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 157 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 157 G C 0.198 175.117 174.900 0.031 0.000 1.057 157 G CA 0.083 45.198 45.100 0.026 0.000 0.784 157 G HN 2.767 nan 8.290 nan 0.000 0.575 158 G N 0.717 109.537 108.800 0.035 0.000 2.598 158 G HA2 0.210 4.170 3.960 0.000 0.000 0.244 158 G HA3 0.210 4.170 3.960 0.000 0.000 0.244 158 G C 0.305 175.223 174.900 0.031 0.000 1.302 158 G CA 0.644 45.763 45.100 0.032 0.000 0.903 158 G HN 2.162 nan 8.290 nan 0.000 0.575 159 T N 1.041 115.612 114.554 0.028 0.000 2.728 159 T HA 0.506 4.856 4.350 0.000 0.000 0.296 159 T C 1.760 176.479 174.700 0.031 0.000 0.940 159 T CA 0.748 62.865 62.100 0.028 0.000 1.013 159 T CB 1.159 70.041 68.868 0.024 0.000 0.912 159 T HN 1.192 nan 8.240 nan 0.000 0.484 160 T N 1.120 115.696 114.554 0.035 0.000 2.939 160 T HA -0.031 4.319 4.350 0.000 0.000 0.254 160 T C 1.631 176.358 174.700 0.045 0.000 1.041 160 T CA 0.309 62.434 62.100 0.043 0.000 1.142 160 T CB -0.228 68.668 68.868 0.046 0.000 0.874 160 T HN 0.413 nan 8.240 nan 0.000 0.452 161 E N 2.769 122.993 120.200 0.040 0.000 2.149 161 E HA -0.146 4.204 4.350 0.000 0.000 0.215 161 E C -0.242 176.379 176.600 0.036 0.000 1.055 161 E CA 2.391 58.814 56.400 0.038 0.000 0.870 161 E CB -1.635 28.083 29.700 0.030 0.000 0.764 161 E HN 0.525 nan 8.360 nan 0.000 0.463 162 P HA -0.057 nan 4.420 nan 0.000 0.217 162 P C 1.509 178.819 177.300 0.017 0.000 1.154 162 P CA 1.244 64.356 63.100 0.020 0.000 0.841 162 P CB 0.001 31.710 31.700 0.016 0.000 0.788 163 I N 0.242 120.825 120.570 0.022 0.000 2.226 163 I HA -0.201 3.969 4.170 0.000 0.000 0.245 163 I C 2.684 178.815 176.117 0.022 0.000 1.100 163 I CA 1.504 62.814 61.300 0.017 0.000 1.374 163 I CB -1.019 36.997 38.000 0.027 0.000 1.057 163 I HN -0.099 nan 8.210 nan 0.000 0.413 164 A N 0.835 123.695 122.820 0.066 0.000 1.877 164 A HA -0.273 4.047 4.320 0.000 0.000 0.216 164 A C 2.193 179.836 177.584 0.098 0.000 1.186 164 A CA 2.198 54.319 52.037 0.140 0.000 0.620 164 A CB -1.112 17.983 19.000 0.158 0.000 0.822 164 A HN 0.556 nan 8.150 nan 0.000 0.443 165 N N -0.008 118.727 118.700 0.059 0.000 2.120 165 N HA -0.153 4.587 4.740 0.000 0.000 0.188 165 N C 1.962 177.470 175.510 -0.003 0.000 1.024 165 N CA 1.220 54.294 53.050 0.039 0.000 0.852 165 N CB -0.228 38.278 38.487 0.030 0.000 1.003 165 N HN 0.388 nan 8.380 nan 0.000 0.424 166 A N 1.322 124.128 122.820 -0.023 0.000 1.948 166 A HA -0.136 4.184 4.320 0.000 0.000 0.220 166 A C 2.222 179.744 177.584 -0.103 0.000 1.177 166 A CA 1.092 53.100 52.037 -0.049 0.000 0.636 166 A CB -0.677 18.297 19.000 -0.044 0.000 0.815 166 A HN 0.357 nan 8.150 nan 0.000 0.449 167 L N -0.993 120.115 121.223 -0.192 0.000 2.131 167 L HA -0.117 4.223 4.340 0.000 0.000 0.206 167 L C 2.396 179.023 176.870 -0.404 0.000 1.087 167 L CA 1.134 55.712 54.840 -0.436 0.000 0.767 167 L CB -0.360 41.156 42.059 -0.904 0.000 0.917 167 L HN 0.322 nan 8.230 nan 0.000 0.441 168 K N 0.128 120.435 120.400 -0.156 0.000 2.293 168 K HA -0.243 4.077 4.320 0.000 0.000 0.204 168 K C 1.569 178.196 176.600 0.045 0.000 1.045 168 K CA 1.632 57.962 56.287 0.072 0.000 0.933 168 K CB -0.020 32.560 32.500 0.134 0.000 0.736 168 K HN 0.508 nan 8.250 nan 0.000 0.463 169 E N -0.678 119.516 120.200 -0.010 0.000 2.279 169 E HA -0.040 4.310 4.350 0.000 0.000 0.199 169 E C 1.832 178.420 176.600 -0.020 0.000 0.893 169 E CA 0.584 56.984 56.400 0.000 0.000 0.978 169 E CB 0.173 29.870 29.700 -0.005 0.000 0.964 169 E HN 0.178 nan 8.360 nan 0.000 0.486 170 S N 0.567 116.235 115.700 -0.053 0.000 2.500 170 S HA -0.155 4.315 4.470 0.000 0.000 0.239 170 S C 0.664 175.224 174.600 -0.068 0.000 0.989 170 S CA 0.063 58.225 58.200 -0.064 0.000 0.951 170 S CB -0.510 62.645 63.200 -0.075 0.000 0.759 170 S HN 0.284 nan 8.310 nan 0.000 0.523 171 Y N 3.362 123.542 120.300 -0.202 0.000 2.754 171 Y HA 0.380 4.930 4.550 0.000 0.000 0.349 171 Y C 0.397 176.216 175.900 -0.135 0.000 1.179 171 Y CA -0.966 57.011 58.100 -0.205 0.000 1.538 171 Y CB -0.517 37.790 38.460 -0.254 0.000 1.200 171 Y HN 0.308 nan 8.280 nan 0.000 0.522 172 A N 7.003 129.485 122.820 -0.563 0.000 2.343 172 A HA 0.164 4.484 4.320 0.000 0.000 0.305 172 A C 1.490 178.568 177.584 -0.844 0.000 1.308 172 A CA -0.405 51.322 52.037 -0.516 0.000 0.949 172 A CB -0.042 18.792 19.000 -0.278 0.000 1.148 172 A HN 0.923 nan 8.150 nan 0.000 0.545 173 E N 2.324 122.061 120.200 -0.772 0.000 2.086 173 E HA -0.252 4.098 4.350 0.000 0.000 0.205 173 E C 0.295 176.690 176.600 -0.341 0.000 1.027 173 E CA 1.843 57.870 56.400 -0.622 0.000 0.830 173 E CB 0.132 29.689 29.700 -0.238 0.000 0.751 173 E HN 0.775 nan 8.360 nan 0.000 0.456 174 N N -0.335 118.234 118.700 -0.218 0.000 2.761 174 N HA 0.242 4.982 4.740 0.000 0.000 0.317 174 N C -1.074 174.393 175.510 -0.071 0.000 1.546 174 N CA 0.226 53.214 53.050 -0.104 0.000 1.015 174 N CB 0.619 39.068 38.487 -0.063 0.000 1.343 174 N HN 0.185 nan 8.380 nan 0.000 0.504 175 A N -0.052 122.719 122.820 -0.083 0.000 2.386 175 A HA 0.372 4.692 4.320 0.000 0.000 0.246 175 A C 0.671 178.308 177.584 0.088 0.000 1.089 175 A CA -0.268 51.749 52.037 -0.034 0.000 0.790 175 A CB 0.190 19.148 19.000 -0.070 0.000 1.042 175 A HN 0.428 nan 8.150 nan 0.000 0.497 176 S N -0.281 115.447 115.700 0.047 0.000 2.632 176 S HA 0.296 4.766 4.470 0.000 0.000 0.271 176 S C 1.207 175.799 174.600 -0.013 0.000 1.260 176 S CA -0.299 57.949 58.200 0.080 0.000 1.010 176 S CB 0.504 63.717 63.200 0.022 0.000 0.965 176 S HN 1.050 nan 8.310 nan 0.000 0.534 177 L N 4.014 125.193 121.223 -0.073 0.000 1.978 177 L HA -0.084 4.256 4.340 0.000 0.000 0.218 177 L C 2.780 179.488 176.870 -0.269 0.000 1.075 177 L CA 2.972 57.555 54.840 -0.428 0.000 0.767 177 L CB -1.628 40.285 42.059 -0.243 0.000 0.890 177 L HN 0.995 nan 8.230 nan 0.000 0.434 178 T N -1.861 112.612 114.554 -0.135 0.000 2.759 178 T HA -0.201 4.149 4.350 0.000 0.000 0.269 178 T C 1.508 176.153 174.700 -0.091 0.000 1.042 178 T CA 1.953 63.995 62.100 -0.097 0.000 1.140 178 T CB -0.409 68.425 68.868 -0.057 0.000 0.864 178 T HN 0.536 nan 8.240 nan 0.000 0.455 179 D N 0.681 121.031 120.400 -0.083 0.000 2.117 179 D HA 0.121 4.761 4.640 0.000 0.000 0.198 179 D C 2.423 178.668 176.300 -0.090 0.000 0.982 179 D CA 1.284 55.239 54.000 -0.074 0.000 0.828 179 D CB -0.386 40.378 40.800 -0.060 0.000 0.967 179 D HN 0.513 nan 8.370 nan 0.000 0.464 180 A N 0.311 123.061 122.820 -0.117 0.000 1.898 180 A HA -0.083 4.237 4.320 0.000 0.000 0.216 180 A C 2.014 179.531 177.584 -0.111 0.000 1.181 180 A CA 0.816 52.786 52.037 -0.113 0.000 0.620 180 A CB -0.725 18.196 19.000 -0.131 0.000 0.819 180 A HN 0.242 nan 8.150 nan 0.000 0.442 181 L N 0.038 121.176 121.223 -0.142 0.000 1.989 181 L HA -0.174 4.166 4.340 0.000 0.000 0.211 181 L C 2.382 179.211 176.870 -0.069 0.000 1.071 181 L CA 2.680 57.458 54.840 -0.103 0.000 0.749 181 L CB -0.826 41.168 42.059 -0.108 0.000 0.890 181 L HN 0.434 nan 8.230 nan 0.000 0.431 182 R N -0.183 120.276 120.500 -0.067 0.000 2.136 182 R HA -0.225 4.115 4.340 0.000 0.000 0.242 182 R C 2.172 178.442 176.300 -0.051 0.000 1.131 182 R CA 2.510 58.578 56.100 -0.053 0.000 0.937 182 R CB -0.693 29.576 30.300 -0.053 0.000 0.863 182 R HN 0.457 nan 8.270 nan 0.000 0.435 183 I N 0.632 121.167 120.570 -0.060 0.000 2.151 183 I HA -0.274 3.896 4.170 0.000 0.000 0.243 183 I C 2.385 178.469 176.117 -0.056 0.000 1.080 183 I CA 1.820 63.083 61.300 -0.061 0.000 1.339 183 I CB -1.769 36.189 38.000 -0.071 0.000 1.039 183 I HN 0.407 nan 8.210 nan 0.000 0.409 184 A N 0.875 123.666 122.820 -0.049 0.000 1.835 184 A HA -0.165 4.155 4.320 0.000 0.000 0.215 184 A C 2.522 180.091 177.584 -0.026 0.000 1.199 184 A CA 2.423 54.439 52.037 -0.036 0.000 0.615 184 A CB -1.176 17.809 19.000 -0.025 0.000 0.838 184 A HN 0.233 nan 8.150 nan 0.000 0.444 185 V N 0.126 120.026 119.914 -0.023 0.000 2.282 185 V HA -0.309 3.811 4.120 0.000 0.000 0.249 185 V C 3.035 179.120 176.094 -0.016 0.000 1.057 185 V CA 2.260 64.551 62.300 -0.014 0.000 1.032 185 V CB -1.560 30.254 31.823 -0.015 0.000 0.645 185 V HN 0.651 nan 8.190 nan 0.000 0.447 186 A N 0.136 122.942 122.820 -0.024 0.000 1.877 186 A HA -0.105 4.215 4.320 0.000 0.000 0.216 186 A C 2.435 180.004 177.584 -0.025 0.000 1.186 186 A CA 2.169 54.191 52.037 -0.024 0.000 0.620 186 A CB -0.918 18.065 19.000 -0.029 0.000 0.822 186 A HN 0.625 nan 8.150 nan 0.000 0.443 187 A N -0.792 122.007 122.820 -0.035 0.000 2.019 187 A HA -0.029 4.291 4.320 0.000 0.000 0.219 187 A C 2.183 179.754 177.584 -0.022 0.000 1.164 187 A CA 1.493 53.506 52.037 -0.041 0.000 0.644 187 A CB -0.484 18.473 19.000 -0.072 0.000 0.805 187 A HN 0.544 nan 8.150 nan 0.000 0.449 188 L N -1.155 120.061 121.223 -0.013 0.000 2.068 188 L HA -0.066 4.274 4.340 0.000 0.000 0.204 188 L C 2.670 179.542 176.870 0.003 0.000 1.076 188 L CA 0.855 55.696 54.840 0.001 0.000 0.753 188 L CB -0.264 41.800 42.059 0.008 0.000 0.910 188 L HN 0.316 nan 8.230 nan 0.000 0.439 189 R N -0.215 120.285 120.500 -0.001 0.000 2.211 189 R HA -0.204 4.136 4.340 0.000 0.000 0.240 189 R C 2.166 178.466 176.300 0.001 0.000 1.144 189 R CA 1.071 57.172 56.100 0.000 0.000 0.992 189 R CB -0.502 29.796 30.300 -0.003 0.000 0.869 189 R HN 0.456 nan 8.270 nan 0.000 0.462 190 A N 0.797 123.616 122.820 -0.002 0.000 2.024 190 A HA -0.079 4.241 4.320 0.000 0.000 0.220 190 A C 1.451 179.038 177.584 0.005 0.000 1.164 190 A CA 1.561 53.598 52.037 -0.001 0.000 0.643 190 A CB -0.245 18.752 19.000 -0.006 0.000 0.806 190 A HN 0.375 nan 8.150 nan 0.000 0.451 191 G N -0.741 108.064 108.800 0.009 0.000 3.428 191 G HA2 0.498 4.458 3.960 0.000 0.000 0.344 191 G HA3 0.498 4.458 3.960 0.000 0.000 0.344 191 G C -0.451 174.457 174.900 0.013 0.000 1.256 191 G CA 0.625 45.733 45.100 0.013 0.000 1.209 191 G HN 0.470 nan 8.290 nan 0.000 0.470 204 G N 1.043 109.846 108.800 0.005 0.000 2.314 204 G HA2 -0.099 3.861 3.960 0.000 0.000 0.292 204 G HA3 -0.099 3.861 3.960 0.000 0.000 0.292 204 G C -0.069 174.833 174.900 0.003 0.000 1.059 204 G CA 0.283 45.386 45.100 0.004 0.000 0.982 204 G HN 0.681 nan 8.290 nan 0.000 0.505 205 V N -0.263 119.654 119.914 0.004 0.000 3.295 205 V HA 0.661 4.781 4.120 0.000 0.000 0.308 205 V C 1.841 177.937 176.094 0.004 0.000 1.068 205 V CA 0.155 62.457 62.300 0.003 0.000 1.062 205 V CB 1.413 33.238 31.823 0.003 0.000 1.162 205 V HN 1.051 nan 8.190 nan 0.000 0.456 206 A N 0.768 123.589 122.820 0.002 0.000 2.247 206 A HA 0.033 4.353 4.320 0.000 0.000 0.205 206 A C 1.328 178.916 177.584 0.007 0.000 1.261 206 A CA 1.067 53.106 52.037 0.003 0.000 0.853 206 A CB -0.527 18.473 19.000 -0.000 0.000 0.793 206 A HN 0.625 nan 8.150 nan 0.000 0.487 207 S N 0.136 115.842 115.700 0.009 0.000 2.912 207 S HA 0.546 5.016 4.470 0.000 0.000 0.184 207 S C -0.469 174.143 174.600 0.019 0.000 1.390 207 S CA -0.546 57.661 58.200 0.012 0.000 1.088 207 S CB -1.202 62.004 63.200 0.010 0.000 1.284 207 S HN 0.605 nan 8.310 nan 0.000 0.502 208 L N -0.571 120.667 121.223 0.024 0.000 2.801 208 L HA 0.703 5.043 4.340 0.000 0.000 0.264 208 L C -0.794 176.102 176.870 0.044 0.000 1.086 208 L CA -0.967 53.894 54.840 0.035 0.000 0.920 208 L CB 0.879 42.958 42.059 0.033 0.000 1.529 208 L HN 0.153 nan 8.230 nan 0.000 0.399 209 E N 0.132 120.368 120.200 0.061 0.000 2.151 209 E HA 0.752 5.102 4.350 0.000 0.000 0.275 209 E C -1.779 174.874 176.600 0.088 0.000 0.936 209 E CA -0.696 55.751 56.400 0.078 0.000 0.777 209 E CB 1.829 31.590 29.700 0.101 0.000 1.108 209 E HN 0.550 nan 8.360 nan 0.000 0.401 210 V N 2.792 122.753 119.914 0.079 0.000 2.686 210 V HA 0.815 4.935 4.120 0.000 0.000 0.306 210 V C -0.713 175.427 176.094 0.076 0.000 1.065 210 V CA -0.521 61.830 62.300 0.086 0.000 0.894 210 V CB 1.494 33.342 31.823 0.041 0.000 1.004 210 V HN 0.818 nan 8.190 nan 0.000 0.424 211 A N 3.795 126.701 122.820 0.143 0.000 2.609 211 A HA 1.008 5.328 4.320 0.000 0.000 0.291 211 A C -1.093 176.636 177.584 0.243 0.000 1.096 211 A CA -0.405 51.677 52.037 0.074 0.000 0.684 211 A CB 2.270 21.259 19.000 -0.019 0.000 1.282 211 A HN 1.736 nan 8.150 nan 0.000 0.412 212 V N -1.751 118.255 119.914 0.152 0.000 3.078 212 V HA 0.814 4.934 4.120 0.000 0.000 0.311 212 V C -1.242 175.088 176.094 0.392 0.000 1.138 212 V CA -0.924 61.559 62.300 0.305 0.000 1.007 212 V CB 1.695 33.648 31.823 0.217 0.000 1.045 212 V HN 0.711 nan 8.190 nan 0.000 0.432 213 L N 2.648 124.135 121.223 0.440 0.000 2.352 213 L HA 0.458 4.798 4.340 0.000 0.000 0.272 213 L C 0.051 177.069 176.870 0.246 0.000 1.109 213 L CA 0.336 55.408 54.840 0.387 0.000 0.952 213 L CB -0.091 42.198 42.059 0.384 0.000 1.314 213 L HN 0.856 nan 8.230 nan 0.000 0.427 214 D N 2.216 122.741 120.400 0.207 0.000 2.416 214 D HA 0.181 4.821 4.640 0.000 0.000 0.240 214 D C 1.346 177.715 176.300 0.115 0.000 1.250 214 D CA 0.304 54.395 54.000 0.151 0.000 0.967 214 D CB 1.086 41.961 40.800 0.125 0.000 1.059 214 D HN 0.546 nan 8.370 nan 0.000 0.512 215 A N 4.200 127.070 122.820 0.083 0.000 2.032 215 A HA -0.302 4.018 4.320 0.000 0.000 0.221 215 A C 2.048 179.720 177.584 0.147 0.000 1.165 215 A CA 1.676 53.772 52.037 0.098 0.000 0.645 215 A CB -0.570 18.456 19.000 0.043 0.000 0.807 215 A HN 0.631 nan 8.150 nan 0.000 0.453 216 N N -0.378 118.398 118.700 0.126 0.000 2.223 216 N HA -0.100 4.640 4.740 0.000 0.000 0.185 216 N C 0.736 176.330 175.510 0.141 0.000 1.016 216 N CA 0.396 53.552 53.050 0.177 0.000 0.863 216 N CB -0.191 38.369 38.487 0.122 0.000 0.983 216 N HN 0.313 nan 8.380 nan 0.000 0.429 217 R N 0.903 121.428 120.500 0.043 0.000 2.585 217 R HA -0.013 4.327 4.340 0.000 0.000 0.275 217 R C -1.600 174.539 176.300 -0.268 0.000 1.018 217 R CA -0.892 55.157 56.100 -0.085 0.000 1.072 217 R CB -0.024 30.264 30.300 -0.021 0.000 0.953 217 R HN 0.255 nan 8.270 nan 0.000 0.419 218 P HA -0.156 nan 4.420 nan 0.000 0.208 218 P C 1.033 178.162 177.300 -0.285 0.000 1.189 218 P CA 1.345 64.011 63.100 -0.725 0.000 0.931 218 P CB 0.182 31.590 31.700 -0.486 0.000 0.783 219 R N -1.420 118.978 120.500 -0.170 0.000 1.921 219 R HA 0.201 4.541 4.340 0.000 0.000 0.190 219 R C 0.736 176.987 176.300 -0.081 0.000 1.595 219 R CA -0.085 55.952 56.100 -0.105 0.000 1.236 219 R CB 0.075 30.318 30.300 -0.094 0.000 1.010 219 R HN -0.144 nan 8.270 nan 0.000 0.482 220 R N 1.457 121.918 120.500 -0.065 0.000 2.357 220 R HA 0.091 4.431 4.340 0.000 0.000 0.330 220 R C -0.300 176.028 176.300 0.047 0.000 1.102 220 R CA 0.177 56.265 56.100 -0.020 0.000 0.974 220 R CB 1.003 31.297 30.300 -0.010 0.000 1.002 220 R HN 0.412 nan 8.270 nan 0.000 0.463 221 A N 4.314 127.186 122.820 0.087 0.000 2.412 221 A HA 0.039 4.359 4.320 0.000 0.000 0.253 221 A C -0.252 177.491 177.584 0.265 0.000 1.334 221 A CA -0.008 52.112 52.037 0.140 0.000 0.929 221 A CB -0.153 18.929 19.000 0.138 0.000 0.983 221 A HN 0.528 nan 8.150 nan 0.000 0.508 222 F N 0.157 120.145 119.950 0.062 0.000 2.480 222 F HA 0.704 5.231 4.527 0.000 0.000 0.329 222 F C 0.091 175.935 175.800 0.073 0.000 1.091 222 F CA -1.366 56.689 58.000 0.091 0.000 0.972 222 F CB 1.279 40.327 39.000 0.080 0.000 1.150 222 F HN 0.161 nan 8.300 nan 0.000 0.467 223 R N 5.503 125.681 120.500 -0.538 0.000 2.522 223 R HA 0.356 4.696 4.340 0.000 0.000 0.273 223 R C -1.420 174.534 176.300 -0.576 0.000 1.133 223 R CA -0.713 55.127 56.100 -0.434 0.000 0.969 223 R CB 1.473 31.682 30.300 -0.151 0.000 1.235 223 R HN 0.830 nan 8.270 nan 0.000 0.433 224 R N 3.569 123.779 120.500 -0.484 0.000 2.390 224 R HA 0.294 4.634 4.340 0.000 0.000 0.291 224 R C -0.088 176.128 176.300 -0.141 0.000 1.070 224 R CA -0.677 55.244 56.100 -0.298 0.000 1.014 224 R CB 0.709 30.901 30.300 -0.181 0.000 1.007 224 R HN 0.300 nan 8.270 nan 0.000 0.466 225 I N 2.026 122.548 120.570 -0.081 0.000 2.322 225 I HA -0.013 4.157 4.170 0.000 0.000 0.292 225 I C 1.198 177.299 176.117 -0.027 0.000 1.060 225 I CA 0.554 61.827 61.300 -0.046 0.000 1.309 225 I CB 1.223 39.204 38.000 -0.032 0.000 1.415 225 I HN 0.600 nan 8.210 nan 0.000 0.492 226 T N 3.913 118.451 114.554 -0.026 0.000 2.619 226 T HA 0.152 4.502 4.350 0.000 0.000 0.330 226 T C 1.506 176.201 174.700 -0.009 0.000 1.037 226 T CA 0.452 62.543 62.100 -0.015 0.000 1.005 226 T CB 0.568 69.427 68.868 -0.015 0.000 1.084 226 T HN 0.756 nan 8.240 nan 0.000 0.521 227 G N 0.188 108.985 108.800 -0.004 0.000 2.394 227 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 227 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 227 G C 1.954 176.851 174.900 -0.005 0.000 1.176 227 G CA 1.041 46.140 45.100 -0.003 0.000 0.786 227 G HN 0.808 nan 8.290 nan 0.000 0.533 228 S N 1.483 117.179 115.700 -0.006 0.000 2.345 228 S HA 0.155 4.625 4.470 0.000 0.000 0.220 228 S C 2.647 177.242 174.600 -0.009 0.000 1.031 228 S CA 1.483 59.679 58.200 -0.007 0.000 0.996 228 S CB -0.707 62.489 63.200 -0.006 0.000 0.882 228 S HN 0.546 nan 8.310 nan 0.000 0.445 229 A N 1.882 124.695 122.820 -0.011 0.000 1.972 229 A HA 0.131 4.451 4.320 0.000 0.000 0.219 229 A C 2.241 179.815 177.584 -0.017 0.000 1.169 229 A CA 1.282 53.311 52.037 -0.014 0.000 0.635 229 A CB -0.911 18.080 19.000 -0.015 0.000 0.810 229 A HN 0.576 nan 8.150 nan 0.000 0.446 230 L N -0.823 120.390 121.223 -0.016 0.000 2.013 230 L HA -0.281 4.059 4.340 0.000 0.000 0.212 230 L C 2.657 179.517 176.870 -0.018 0.000 1.073 230 L CA 1.977 56.806 54.840 -0.018 0.000 0.753 230 L CB -0.370 41.682 42.059 -0.012 0.000 0.890 230 L HN 0.361 nan 8.230 nan 0.000 0.432 231 Q N -0.066 119.726 119.800 -0.014 0.000 2.112 231 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 231 Q C 2.300 178.290 176.000 -0.016 0.000 0.987 231 Q CA 1.887 57.682 55.803 -0.013 0.000 0.858 231 Q CB -0.577 28.155 28.738 -0.010 0.000 0.905 231 Q HN 0.743 nan 8.270 nan 0.000 0.420 232 A N 0.032 122.843 122.820 -0.016 0.000 2.032 232 A HA -0.172 4.148 4.320 0.000 0.000 0.221 232 A C 1.816 179.388 177.584 -0.022 0.000 1.165 232 A CA 1.464 53.491 52.037 -0.017 0.000 0.645 232 A CB -0.222 18.769 19.000 -0.015 0.000 0.807 232 A HN 0.307 nan 8.150 nan 0.000 0.453 233 L N -1.926 119.281 121.223 -0.027 0.000 2.672 233 L HA 0.336 4.676 4.340 0.000 0.000 0.236 233 L C 0.552 177.400 176.870 -0.037 0.000 1.092 233 L CA -0.094 54.724 54.840 -0.037 0.000 0.887 233 L CB -0.377 41.652 42.059 -0.050 0.000 1.168 233 L HN 0.305 nan 8.230 nan 0.000 0.502 234 L N 0.354 121.560 121.223 -0.029 0.000 2.483 234 L HA 0.133 4.473 4.340 0.000 0.000 0.276 234 L C 0.196 177.051 176.870 -0.025 0.000 1.213 234 L CA 0.320 55.145 54.840 -0.026 0.000 0.843 234 L CB 0.816 42.864 42.059 -0.019 0.000 1.107 234 L HN -0.135 nan 8.230 nan 0.000 0.487 235 V N 4.807 124.707 119.914 -0.025 0.000 2.530 235 V HA 0.201 4.321 4.120 0.000 0.000 0.282 235 V C -0.071 176.012 176.094 -0.018 0.000 1.048 235 V CA -0.550 61.736 62.300 -0.024 0.000 0.997 235 V CB 1.205 33.012 31.823 -0.027 0.000 0.987 235 V HN 0.954 nan 8.190 nan 0.000 0.477 236 D N 4.236 124.626 120.400 -0.017 0.000 2.382 236 D HA 0.363 5.003 4.640 0.000 0.000 0.245 236 D C 0.122 176.415 176.300 -0.013 0.000 1.120 236 D CA 0.172 54.164 54.000 -0.013 0.000 0.890 236 D CB 0.973 41.766 40.800 -0.013 0.000 1.201 236 D HN 0.836 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481