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 2fhh_1_B 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 0.000 174.609 174.600 0.014 0.000 1.055 8 S CA 0.000 58.206 58.200 0.011 0.000 1.107 8 S CB 0.000 63.207 63.200 0.011 0.000 0.593 9 P HA -0.257 nan 4.420 nan 0.000 0.222 9 P C 1.473 178.792 177.300 0.032 0.000 1.157 9 P CA 1.844 64.957 63.100 0.021 0.000 0.905 9 P CB 0.181 31.894 31.700 0.021 0.000 0.792 10 E N -1.109 119.111 120.200 0.033 0.000 2.046 10 E HA -0.198 4.153 4.350 0.001 0.000 0.190 10 E C 2.246 178.874 176.600 0.046 0.000 0.982 10 E CA 0.674 57.100 56.400 0.043 0.000 0.800 10 E CB -0.279 29.442 29.700 0.035 0.000 0.756 10 E HN 0.154 nan 8.360 nan 0.000 0.449 11 Q N -0.031 119.790 119.800 0.034 0.000 2.170 11 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 11 Q C 2.019 178.037 176.000 0.030 0.000 0.976 11 Q CA 1.204 57.026 55.803 0.031 0.000 0.858 11 Q CB -0.056 28.695 28.738 0.022 0.000 0.907 11 Q HN 0.318 nan 8.270 nan 0.000 0.433 12 A N 0.741 123.575 122.820 0.022 0.000 1.883 12 A HA -0.193 4.127 4.320 0.001 0.000 0.217 12 A C 2.014 179.604 177.584 0.010 0.000 1.186 12 A CA 1.581 53.622 52.037 0.006 0.000 0.624 12 A CB -0.459 18.539 19.000 -0.004 0.000 0.822 12 A HN 0.319 nan 8.150 nan 0.000 0.444 13 M N -1.117 118.513 119.600 0.050 0.000 2.279 13 M HA -0.080 4.400 4.480 0.001 0.000 0.264 13 M C 2.120 178.528 176.300 0.179 0.000 1.062 13 M CA 1.337 56.711 55.300 0.122 0.000 1.099 13 M CB -1.133 31.589 32.600 0.203 0.000 1.394 13 M HN 0.480 nan 8.290 nan 0.000 0.426 14 R N 0.435 121.006 120.500 0.119 0.000 2.090 14 R HA -0.098 4.243 4.340 0.001 0.000 0.228 14 R C 2.023 178.377 176.300 0.090 0.000 1.110 14 R CA 1.148 57.317 56.100 0.115 0.000 0.973 14 R CB 0.131 30.476 30.300 0.074 0.000 0.869 14 R HN 0.462 nan 8.270 nan 0.000 0.440 15 E N -0.154 120.074 120.200 0.047 0.000 2.106 15 E HA -0.168 4.183 4.350 0.001 0.000 0.192 15 E C 2.026 178.624 176.600 -0.004 0.000 0.984 15 E CA 0.704 57.113 56.400 0.015 0.000 0.806 15 E CB 0.057 29.754 29.700 -0.006 0.000 0.750 15 E HN 0.256 nan 8.360 nan 0.000 0.458 16 R N 0.975 121.455 120.500 -0.035 0.000 2.070 16 R HA -0.072 4.268 4.340 0.001 0.000 0.233 16 R C 2.487 178.815 176.300 0.047 0.000 1.137 16 R CA 1.266 57.288 56.100 -0.132 0.000 0.945 16 R CB -1.076 28.915 30.300 -0.514 0.000 0.845 16 R HN 0.078 nan 8.270 nan 0.000 0.430 17 S N 1.625 117.506 115.700 0.300 0.000 2.359 17 S HA -0.174 4.296 4.470 0.001 0.000 0.223 17 S C 1.811 176.421 174.600 0.017 0.000 1.039 17 S CA 1.179 59.598 58.200 0.365 0.000 1.042 17 S CB -0.232 63.224 63.200 0.428 0.000 0.915 17 S HN 0.298 nan 8.310 nan 0.000 0.439 18 E N 1.250 121.474 120.200 0.040 0.000 2.021 18 E HA -0.183 4.167 4.350 0.001 0.000 0.200 18 E C 2.129 178.694 176.600 -0.058 0.000 1.015 18 E CA 1.211 57.606 56.400 -0.008 0.000 0.824 18 E CB -0.622 29.086 29.700 0.012 0.000 0.762 18 E HN 0.469 nan 8.360 nan 0.000 0.454 19 L N 0.427 121.620 121.223 -0.050 0.000 1.997 19 L HA -0.299 4.042 4.340 0.001 0.000 0.216 19 L C 2.392 179.206 176.870 -0.094 0.000 1.074 19 L CA 2.378 57.183 54.840 -0.058 0.000 0.763 19 L CB -0.385 41.645 42.059 -0.048 0.000 0.890 19 L HN 0.133 nan 8.230 nan 0.000 0.434 20 A N -0.341 122.382 122.820 -0.161 0.000 1.858 20 A HA -0.253 4.067 4.320 0.001 0.000 0.216 20 A C 2.463 179.855 177.584 -0.319 0.000 1.190 20 A CA 1.770 53.652 52.037 -0.258 0.000 0.617 20 A CB -0.793 17.941 19.000 -0.443 0.000 0.827 20 A HN 0.509 nan 8.150 nan 0.000 0.443 21 R N 0.156 120.403 120.500 -0.422 0.000 2.105 21 R HA -0.137 4.203 4.340 0.001 0.000 0.239 21 R C 1.995 178.242 176.300 -0.089 0.000 1.135 21 R CA 1.864 57.820 56.100 -0.241 0.000 0.967 21 R CB -0.321 29.896 30.300 -0.139 0.000 0.861 21 R HN 0.594 nan 8.270 nan 0.000 0.442 22 K N -1.027 119.328 120.400 -0.074 0.000 2.025 22 K HA -0.073 4.247 4.320 0.001 0.000 0.207 22 K C 2.097 178.684 176.600 -0.022 0.000 1.049 22 K CA 1.332 57.599 56.287 -0.033 0.000 0.933 22 K CB -0.408 32.076 32.500 -0.026 0.000 0.714 22 K HN 0.307 nan 8.250 nan 0.000 0.438 23 G N 2.197 110.978 108.800 -0.031 0.000 2.469 23 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 23 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 23 G C 1.457 176.364 174.900 0.012 0.000 1.150 23 G CA 0.874 45.970 45.100 -0.007 0.000 0.763 23 G HN 0.107 nan 8.290 nan 0.000 0.561 24 I N 1.725 122.298 120.570 0.004 0.000 2.226 24 I HA -0.101 4.069 4.170 0.001 0.000 0.245 24 I C 3.222 179.356 176.117 0.028 0.000 1.100 24 I CA 1.214 62.532 61.300 0.030 0.000 1.374 24 I CB -1.595 36.431 38.000 0.044 0.000 1.057 24 I HN 0.254 nan 8.210 nan 0.000 0.413 25 A N 2.632 125.462 122.820 0.017 0.000 1.851 25 A HA -0.235 4.086 4.320 0.001 0.000 0.216 25 A C 2.450 180.046 177.584 0.020 0.000 1.195 25 A CA 2.205 54.253 52.037 0.019 0.000 0.622 25 A CB -0.843 18.165 19.000 0.013 0.000 0.831 25 A HN 0.575 nan 8.150 nan 0.000 0.444 26 R N -0.263 120.247 120.500 0.018 0.000 2.285 26 R HA 0.261 4.601 4.340 0.001 0.000 0.213 26 R C 0.953 177.270 176.300 0.028 0.000 1.068 26 R CA 0.722 56.834 56.100 0.019 0.000 1.004 26 R CB -0.658 29.651 30.300 0.015 0.000 0.873 26 R HN 0.398 nan 8.270 nan 0.000 0.467 27 A N 1.898 124.740 122.820 0.037 0.000 2.313 27 A HA 0.270 4.591 4.320 0.001 0.000 0.261 27 A C -0.223 177.387 177.584 0.043 0.000 1.090 27 A CA -0.720 51.349 52.037 0.053 0.000 0.807 27 A CB 0.476 19.520 19.000 0.073 0.000 1.055 27 A HN 0.311 nan 8.150 nan 0.000 0.492 28 K N 0.263 120.693 120.400 0.049 0.000 2.143 28 K HA 0.349 4.669 4.320 0.001 0.000 0.239 28 K C -0.155 176.460 176.600 0.025 0.000 1.048 28 K CA -0.138 56.170 56.287 0.036 0.000 0.867 28 K CB 0.124 32.650 32.500 0.042 0.000 1.088 28 K HN 0.450 nan 8.250 nan 0.000 0.510 29 S N 0.141 115.852 115.700 0.018 0.000 2.509 29 S HA 0.449 4.920 4.470 0.001 0.000 0.297 29 S C -0.810 173.793 174.600 0.006 0.000 1.118 29 S CA -0.854 57.353 58.200 0.011 0.000 1.074 29 S CB 1.351 64.559 63.200 0.013 0.000 1.038 29 S HN 0.315 nan 8.310 nan 0.000 0.498 30 V N 3.002 122.915 119.914 -0.002 0.000 2.789 30 V HA 0.665 4.786 4.120 0.001 0.000 0.311 30 V C -0.802 175.311 176.094 0.032 0.000 1.073 30 V CA -0.634 61.668 62.300 0.003 0.000 0.921 30 V CB 2.042 33.835 31.823 -0.049 0.000 1.009 30 V HN 0.619 nan 8.190 nan 0.000 0.426 31 V N 2.479 122.431 119.914 0.064 0.000 2.760 31 V HA 0.921 5.042 4.120 0.001 0.000 0.309 31 V C -0.170 175.999 176.094 0.125 0.000 1.077 31 V CA -0.326 62.023 62.300 0.082 0.000 0.910 31 V CB 2.097 33.945 31.823 0.042 0.000 1.008 31 V HN 1.119 nan 8.190 nan 0.000 0.424 32 A N 5.063 127.957 122.820 0.124 0.000 2.386 32 A HA 1.050 5.371 4.320 0.001 0.000 0.311 32 A C -1.364 176.249 177.584 0.049 0.000 1.068 32 A CA -0.521 51.542 52.037 0.044 0.000 0.743 32 A CB 1.692 20.738 19.000 0.077 0.000 1.258 32 A HN 1.295 nan 8.150 nan 0.000 0.429 33 L N -1.185 120.041 121.223 0.004 0.000 2.518 33 L HA 0.933 5.273 4.340 0.001 0.000 0.257 33 L C -0.188 176.782 176.870 0.167 0.000 0.980 33 L CA -0.804 54.118 54.840 0.138 0.000 0.837 33 L CB 1.299 43.485 42.059 0.212 0.000 1.410 33 L HN 1.017 nan 8.230 nan 0.000 0.410 34 A N 1.249 124.232 122.820 0.270 0.000 2.363 34 A HA 0.754 5.075 4.320 0.001 0.000 0.270 34 A C -0.858 176.955 177.584 0.383 0.000 1.121 34 A CA -0.032 52.172 52.037 0.279 0.000 0.800 34 A CB -0.027 19.114 19.000 0.236 0.000 1.052 34 A HN 1.210 nan 8.150 nan 0.000 0.493 35 Y N -1.239 119.105 120.300 0.073 0.000 2.677 35 Y HA 0.623 5.174 4.550 0.001 0.000 0.334 35 Y C 0.996 176.901 175.900 0.007 0.000 1.154 35 Y CA -0.509 57.604 58.100 0.022 0.000 1.070 35 Y CB 0.802 39.259 38.460 -0.006 0.000 1.294 35 Y HN 0.747 nan 8.280 nan 0.000 0.475 36 A N 1.240 123.955 122.820 -0.175 0.000 1.896 36 A HA -0.195 4.125 4.320 0.001 0.000 0.220 36 A C 1.979 179.259 177.584 -0.506 0.000 1.206 36 A CA 2.900 54.789 52.037 -0.248 0.000 0.647 36 A CB -1.828 17.138 19.000 -0.058 0.000 0.828 36 A HN 1.350 nan 8.150 nan 0.000 0.455 37 G N -2.838 105.367 108.800 -0.992 0.000 2.650 37 G HA2 0.388 4.349 3.960 0.001 0.000 0.214 37 G HA3 0.388 4.349 3.960 0.001 0.000 0.214 37 G C 0.930 175.426 174.900 -0.674 0.000 1.136 37 G CA 1.106 45.791 45.100 -0.691 0.000 0.789 37 G HN 1.594 nan 8.290 nan 0.000 0.536 38 G N -1.495 106.712 108.800 -0.988 0.000 1.884 38 G HA2 0.162 4.123 3.960 0.001 0.000 0.053 38 G HA3 0.162 4.123 3.960 0.001 0.000 0.053 38 G C -1.183 173.619 174.900 -0.164 0.000 0.780 38 G CA 0.087 44.966 45.100 -0.368 0.000 1.118 38 G HN 0.693 nan 8.290 nan 0.000 0.344 39 V N 1.026 121.001 119.914 0.101 0.000 2.760 39 V HA 0.743 4.864 4.120 0.001 0.000 0.309 39 V C -0.888 175.238 176.094 0.053 0.000 1.077 39 V CA -0.535 61.821 62.300 0.093 0.000 0.910 39 V CB 1.787 33.530 31.823 -0.134 0.000 1.008 39 V HN 0.884 nan 8.190 nan 0.000 0.424 40 L N 4.188 125.352 121.223 -0.097 0.000 2.307 40 L HA 0.721 5.062 4.340 0.001 0.000 0.284 40 L C -1.416 175.258 176.870 -0.328 0.000 1.023 40 L CA 0.112 54.816 54.840 -0.227 0.000 0.810 40 L CB 1.139 43.025 42.059 -0.288 0.000 1.231 40 L HN 0.489 nan 8.230 nan 0.000 0.423 41 F N 4.989 124.950 119.950 0.017 0.000 2.402 41 F HA 0.622 5.150 4.527 0.001 0.000 0.355 41 F C -0.282 175.517 175.800 -0.001 0.000 1.123 41 F CA -0.655 57.362 58.000 0.028 0.000 1.021 41 F CB 1.833 40.877 39.000 0.074 0.000 1.160 41 F HN 0.082 nan 8.300 nan 0.000 0.451 42 V N 3.032 123.056 119.914 0.183 0.000 2.623 42 V HA 0.885 5.006 4.120 0.001 0.000 0.304 42 V C -0.779 175.364 176.094 0.081 0.000 1.054 42 V CA -0.758 61.597 62.300 0.092 0.000 0.882 42 V CB 1.730 33.570 31.823 0.029 0.000 1.002 42 V HN 0.872 nan 8.190 nan 0.000 0.424 43 A N 3.836 126.694 122.820 0.062 0.000 2.488 43 A HA 0.757 5.078 4.320 0.001 0.000 0.298 43 A C -0.517 177.088 177.584 0.035 0.000 1.044 43 A CA -0.762 51.300 52.037 0.042 0.000 0.693 43 A CB 1.358 20.378 19.000 0.033 0.000 1.272 43 A HN 0.921 nan 8.150 nan 0.000 0.402 44 E N 1.471 121.687 120.200 0.027 0.000 2.257 44 E HA 0.368 4.718 4.350 0.001 0.000 0.278 44 E C -0.657 175.962 176.600 0.032 0.000 1.049 44 E CA -0.356 56.058 56.400 0.024 0.000 0.876 44 E CB 0.610 30.321 29.700 0.017 0.000 1.035 44 E HN 0.419 nan 8.360 nan 0.000 0.419 45 N N 4.621 123.340 118.700 0.031 0.000 2.571 45 N HA 0.161 4.901 4.740 0.001 0.000 0.286 45 N C -2.215 173.306 175.510 0.018 0.000 1.138 45 N CA -2.074 50.996 53.050 0.034 0.000 0.859 45 N CB 1.656 40.175 38.487 0.052 0.000 1.414 45 N HN 0.190 nan 8.380 nan 0.000 0.529 46 P HA -0.068 nan 4.420 nan 0.000 0.217 46 P C 0.483 177.778 177.300 -0.008 0.000 1.150 46 P CA 0.560 63.661 63.100 0.000 0.000 0.832 46 P CB 0.200 31.898 31.700 -0.003 0.000 0.787 47 S N 0.245 115.933 115.700 -0.019 0.000 2.568 47 S HA 0.011 4.482 4.470 0.001 0.000 0.282 47 S C 1.574 176.161 174.600 -0.021 0.000 1.338 47 S CA -0.360 57.818 58.200 -0.038 0.000 1.045 47 S CB 0.509 63.659 63.200 -0.083 0.000 0.873 47 S HN 0.182 nan 8.310 nan 0.000 0.516 48 R N 1.781 122.267 120.500 -0.023 0.000 2.173 48 R HA 0.122 4.463 4.340 0.001 0.000 0.208 48 R C 1.504 177.803 176.300 -0.003 0.000 1.035 48 R CA 1.109 57.205 56.100 -0.007 0.000 1.004 48 R CB -0.297 30.000 30.300 -0.006 0.000 0.917 48 R HN 0.589 nan 8.270 nan 0.000 0.462 49 S N 0.810 116.494 115.700 -0.027 0.000 2.665 49 S HA 0.259 4.730 4.470 0.001 0.000 0.240 49 S C 0.769 175.343 174.600 -0.043 0.000 1.081 49 S CA -0.545 57.643 58.200 -0.021 0.000 0.887 49 S CB 0.115 63.296 63.200 -0.031 0.000 0.805 49 S HN 0.063 nan 8.310 nan 0.000 0.486 50 L N 3.123 124.257 121.223 -0.148 0.000 2.462 50 L HA 0.288 4.628 4.340 0.001 0.000 0.283 50 L C -0.206 176.613 176.870 -0.086 0.000 1.166 50 L CA 0.033 54.665 54.840 -0.346 0.000 0.964 50 L CB -0.341 41.309 42.059 -0.681 0.000 1.294 50 L HN 0.292 nan 8.230 nan 0.000 0.449 51 Q N 2.221 122.115 119.800 0.158 0.000 2.235 51 Q HA 0.213 4.554 4.340 0.001 0.000 0.250 51 Q C 0.359 176.656 176.000 0.496 0.000 0.909 51 Q CA -0.333 55.632 55.803 0.269 0.000 0.910 51 Q CB 1.874 30.751 28.738 0.231 0.000 1.223 51 Q HN 0.395 nan 8.270 nan 0.000 0.432 52 K N 1.303 121.924 120.400 0.367 0.000 2.353 52 K HA 0.269 4.590 4.320 0.001 0.000 0.195 52 K C -0.180 176.482 176.600 0.103 0.000 1.031 52 K CA 0.319 56.792 56.287 0.310 0.000 1.079 52 K CB 0.639 33.194 32.500 0.093 0.000 0.857 52 K HN 0.464 nan 8.250 nan 0.000 0.535 53 I N 0.317 120.977 120.570 0.149 0.000 2.498 53 I HA 0.186 4.356 4.170 0.001 0.000 0.290 53 I C -0.619 175.610 176.117 0.187 0.000 1.032 53 I CA -0.685 60.642 61.300 0.045 0.000 1.073 53 I CB 2.182 40.186 38.000 0.006 0.000 1.251 53 I HN -0.166 nan 8.210 nan 0.000 0.426 54 S N 4.325 120.102 115.700 0.128 0.000 2.579 54 S HA 0.401 4.872 4.470 0.001 0.000 0.272 54 S C -1.124 173.196 174.600 -0.468 0.000 1.141 54 S CA -0.691 57.472 58.200 -0.061 0.000 0.843 54 S CB 1.873 65.097 63.200 0.040 0.000 1.122 54 S HN 0.675 nan 8.310 nan 0.000 0.468 55 E N 1.692 121.317 120.200 -0.958 0.000 2.366 55 E HA 0.378 4.729 4.350 0.001 0.000 0.266 55 E C 0.006 176.455 176.600 -0.251 0.000 1.051 55 E CA -0.287 55.612 56.400 -0.834 0.000 0.884 55 E CB 0.648 29.841 29.700 -0.845 0.000 1.006 55 E HN 0.663 nan 8.360 nan 0.000 0.417 56 L N 2.756 123.950 121.223 -0.049 0.000 2.777 56 L HA 0.285 4.626 4.340 0.001 0.000 0.172 56 L C 0.055 177.040 176.870 0.193 0.000 1.179 56 L CA -0.176 54.717 54.840 0.088 0.000 0.859 56 L CB 0.235 42.404 42.059 0.183 0.000 1.269 56 L HN 0.548 nan 8.230 nan 0.000 0.511 57 Y N -0.183 120.148 120.300 0.051 0.000 2.698 57 Y HA 0.186 4.736 4.550 0.001 0.000 0.332 57 Y C 0.635 176.572 175.900 0.061 0.000 1.119 57 Y CA -1.044 57.091 58.100 0.058 0.000 1.109 57 Y CB 1.047 39.558 38.460 0.085 0.000 1.308 57 Y HN 0.035 nan 8.280 nan 0.000 0.499 58 D N 0.324 120.632 120.400 -0.152 0.000 2.600 58 D HA -0.254 4.386 4.640 0.001 0.000 0.194 58 D C 1.074 177.394 176.300 0.034 0.000 1.040 58 D CA 2.100 56.057 54.000 -0.072 0.000 0.871 58 D CB 0.129 40.894 40.800 -0.058 0.000 0.973 58 D HN 0.390 nan 8.370 nan 0.000 0.470 59 R N -0.663 119.873 120.500 0.060 0.000 2.508 59 R HA 0.315 4.655 4.340 0.001 0.000 0.300 59 R C -0.092 176.303 176.300 0.158 0.000 0.970 59 R CA -0.163 55.967 56.100 0.049 0.000 1.102 59 R CB 0.659 30.872 30.300 -0.144 0.000 1.246 59 R HN 0.129 nan 8.270 nan 0.000 0.539 60 V N -0.061 119.982 119.914 0.216 0.000 2.628 60 V HA 0.878 4.999 4.120 0.001 0.000 0.306 60 V C -0.597 175.671 176.094 0.290 0.000 1.045 60 V CA -0.676 61.782 62.300 0.263 0.000 0.905 60 V CB 2.008 33.982 31.823 0.252 0.000 0.997 60 V HN 0.340 nan 8.190 nan 0.000 0.436 61 G N 3.886 112.904 108.800 0.363 0.000 2.619 61 G HA2 0.680 4.640 3.960 0.001 0.000 0.296 61 G HA3 0.680 4.640 3.960 0.001 0.000 0.296 61 G C -1.997 173.078 174.900 0.292 0.000 1.334 61 G CA -0.617 44.706 45.100 0.371 0.000 0.934 61 G HN 0.749 nan 8.290 nan 0.000 0.476 62 F N 1.127 121.013 119.950 -0.105 0.000 2.520 62 F HA 0.794 5.321 4.527 0.000 0.000 0.322 62 F C -0.135 175.411 175.800 -0.424 0.000 1.103 62 F CA -0.589 57.310 58.000 -0.169 0.000 0.926 62 F CB 2.194 41.142 39.000 -0.086 0.000 1.154 62 F HN 0.788 nan 8.300 nan 0.000 0.453 63 A N 4.013 126.168 122.820 -1.108 0.000 2.547 63 A HA 0.917 5.238 4.320 0.001 0.000 0.297 63 A C -1.875 175.103 177.584 -1.010 0.000 1.056 63 A CA -0.130 51.355 52.037 -0.920 0.000 0.688 63 A CB 1.161 19.770 19.000 -0.653 0.000 1.282 63 A HN 1.621 nan 8.150 nan 0.000 0.400 64 A N 0.440 122.717 122.820 -0.905 0.000 2.549 64 A HA 0.969 5.289 4.320 0.001 0.000 0.297 64 A C -0.405 176.665 177.584 -0.857 0.000 1.061 64 A CA 0.060 51.561 52.037 -0.894 0.000 0.690 64 A CB 1.314 19.695 19.000 -1.031 0.000 1.287 64 A HN 2.551 nan 8.150 nan 0.000 0.402 65 A N 0.301 122.823 122.820 -0.498 0.000 2.355 65 A HA 1.020 5.341 4.320 0.001 0.000 0.324 65 A C 0.493 178.035 177.584 -0.070 0.000 1.117 65 A CA 0.225 52.100 52.037 -0.268 0.000 0.785 65 A CB 1.183 20.116 19.000 -0.111 0.000 1.254 65 A HN 2.884 nan 8.150 nan 0.000 0.453 66 G N 0.434 109.315 108.800 0.134 0.000 2.270 66 G HA2 0.079 4.040 3.960 0.001 0.000 0.268 66 G HA3 0.079 4.040 3.960 0.001 0.000 0.268 66 G C -0.546 174.570 174.900 0.361 0.000 1.312 66 G CA -0.406 44.833 45.100 0.231 0.000 1.050 66 G HN 0.826 nan 8.290 nan 0.000 0.474 67 K N 0.632 121.168 120.400 0.227 0.000 2.382 67 K HA 0.294 4.614 4.320 0.001 0.000 0.286 67 K C 1.328 177.933 176.600 0.008 0.000 1.062 67 K CA -0.109 56.243 56.287 0.109 0.000 1.000 67 K CB -0.023 32.469 32.500 -0.013 0.000 0.954 67 K HN 0.449 nan 8.250 nan 0.000 0.470 68 F N 5.738 125.561 119.950 -0.213 0.000 2.027 68 F HA -0.396 4.131 4.527 0.001 0.000 0.297 68 F C 2.133 177.494 175.800 -0.732 0.000 1.129 68 F CA 2.537 60.084 58.000 -0.754 0.000 1.195 68 F CB -0.332 38.426 39.000 -0.403 0.000 0.960 68 F HN 0.782 nan 8.300 nan 0.000 0.485 69 N N 0.553 119.025 118.700 -0.379 0.000 2.247 69 N HA -0.267 4.473 4.740 0.001 0.000 0.189 69 N C 1.402 176.639 175.510 -0.455 0.000 1.009 69 N CA 2.193 55.010 53.050 -0.389 0.000 0.872 69 N CB -0.874 37.526 38.487 -0.145 0.000 0.980 69 N HN 0.626 nan 8.380 nan 0.000 0.436 70 E N 0.024 119.943 120.200 -0.468 0.000 2.033 70 E HA -0.082 4.269 4.350 0.001 0.000 0.189 70 E C 1.972 178.460 176.600 -0.186 0.000 0.979 70 E CA 1.266 57.358 56.400 -0.512 0.000 0.802 70 E CB -0.392 28.837 29.700 -0.786 0.000 0.763 70 E HN 0.582 nan 8.360 nan 0.000 0.449 71 F N 1.691 121.566 119.950 -0.124 0.000 2.234 71 F HA -0.030 4.497 4.527 0.000 0.000 0.299 71 F C 1.719 177.461 175.800 -0.096 0.000 1.087 71 F CA 1.183 59.189 58.000 0.010 0.000 1.340 71 F CB -0.616 38.442 39.000 0.096 0.000 1.031 71 F HN -0.115 nan 8.300 nan 0.000 0.500 72 D N 0.531 120.506 120.400 -0.709 0.000 2.178 72 D HA -0.227 4.414 4.640 0.001 0.000 0.201 72 D C 2.090 178.206 176.300 -0.307 0.000 0.980 72 D CA 1.297 54.926 54.000 -0.618 0.000 0.842 72 D CB -0.501 39.581 40.800 -1.196 0.000 0.948 72 D HN 0.360 nan 8.370 nan 0.000 0.472 73 N N -0.031 118.536 118.700 -0.223 0.000 2.039 73 N HA -0.131 4.610 4.740 0.001 0.000 0.193 73 N C 2.075 177.601 175.510 0.026 0.000 1.044 73 N CA 0.972 53.988 53.050 -0.057 0.000 0.847 73 N CB -0.202 38.305 38.487 0.033 0.000 1.030 73 N HN 0.267 nan 8.380 nan 0.000 0.422 74 L N 1.004 122.303 121.223 0.126 0.000 2.042 74 L HA -0.167 4.174 4.340 0.001 0.000 0.210 74 L C 2.860 179.785 176.870 0.091 0.000 1.076 74 L CA 1.030 56.001 54.840 0.218 0.000 0.749 74 L CB -0.558 41.675 42.059 0.290 0.000 0.893 74 L HN 0.266 nan 8.230 nan 0.000 0.432 75 R N 0.571 120.912 120.500 -0.264 0.000 2.094 75 R HA -0.211 4.129 4.340 0.001 0.000 0.239 75 R C 2.527 178.653 176.300 -0.290 0.000 1.137 75 R CA 1.832 57.503 56.100 -0.715 0.000 0.943 75 R CB -0.153 29.689 30.300 -0.764 0.000 0.850 75 R HN 0.290 nan 8.270 nan 0.000 0.433 76 R N -0.737 119.664 120.500 -0.164 0.000 2.083 76 R HA -0.126 4.214 4.340 0.001 0.000 0.237 76 R C 2.424 178.706 176.300 -0.030 0.000 1.137 76 R CA 1.491 57.542 56.100 -0.082 0.000 0.951 76 R CB -0.721 29.543 30.300 -0.060 0.000 0.851 76 R HN 0.453 nan 8.270 nan 0.000 0.434 77 G N 0.272 109.073 108.800 0.001 0.000 2.476 77 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 77 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 77 G C 1.516 176.420 174.900 0.006 0.000 1.164 77 G CA 1.020 46.132 45.100 0.020 0.000 0.768 77 G HN 0.479 nan 8.290 nan 0.000 0.560 78 G N 1.159 109.956 108.800 -0.005 0.000 2.480 78 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 78 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 78 G C 1.794 176.732 174.900 0.062 0.000 1.200 78 G CA 0.974 46.050 45.100 -0.040 0.000 0.782 78 G HN 0.435 nan 8.290 nan 0.000 0.554 79 I N 0.046 120.637 120.570 0.036 0.000 2.194 79 I HA -0.229 3.941 4.170 0.001 0.000 0.246 79 I C 3.008 179.175 176.117 0.083 0.000 1.093 79 I CA 1.219 62.556 61.300 0.062 0.000 1.355 79 I CB -0.173 37.830 38.000 0.004 0.000 1.046 79 I HN 0.133 nan 8.210 nan 0.000 0.413 80 Q N 0.264 120.099 119.800 0.058 0.000 2.020 80 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 80 Q C 2.224 178.265 176.000 0.069 0.000 0.982 80 Q CA 1.963 57.796 55.803 0.051 0.000 0.838 80 Q CB -0.490 28.269 28.738 0.036 0.000 0.899 80 Q HN 0.521 nan 8.270 nan 0.000 0.423 81 F N 0.744 120.655 119.950 -0.064 0.000 2.069 81 F HA -0.246 4.281 4.527 0.001 0.000 0.298 81 F C 2.099 177.845 175.800 -0.090 0.000 1.113 81 F CA 1.926 59.875 58.000 -0.086 0.000 1.214 81 F CB -0.354 38.560 39.000 -0.144 0.000 0.978 81 F HN 0.098 nan 8.300 nan 0.000 0.474 82 A N 0.120 123.031 122.820 0.151 0.000 1.858 82 A HA -0.221 4.100 4.320 0.001 0.000 0.216 82 A C 2.075 179.517 177.584 -0.236 0.000 1.190 82 A CA 2.004 53.982 52.037 -0.099 0.000 0.617 82 A CB -1.204 17.803 19.000 0.012 0.000 0.827 82 A HN 0.508 nan 8.150 nan 0.000 0.443 83 D N -0.553 119.900 120.400 0.087 0.000 2.123 83 D HA -0.116 4.524 4.640 0.001 0.000 0.196 83 D C 2.058 178.401 176.300 0.072 0.000 0.992 83 D CA 1.993 56.126 54.000 0.221 0.000 0.833 83 D CB -0.361 40.539 40.800 0.168 0.000 0.954 83 D HN 0.497 nan 8.370 nan 0.000 0.455 84 T N 0.896 115.421 114.554 -0.049 0.000 2.770 84 T HA -0.094 4.256 4.350 0.001 0.000 0.263 84 T C 2.005 176.632 174.700 -0.121 0.000 1.039 84 T CA 0.430 62.489 62.100 -0.068 0.000 1.142 84 T CB 0.094 68.888 68.868 -0.123 0.000 0.868 84 T HN -0.018 nan 8.240 nan 0.000 0.435 85 R N 1.125 121.444 120.500 -0.303 0.000 2.094 85 R HA -0.072 4.269 4.340 0.001 0.000 0.239 85 R C 2.830 179.082 176.300 -0.080 0.000 1.137 85 R CA 1.952 57.892 56.100 -0.266 0.000 0.943 85 R CB -1.375 28.608 30.300 -0.528 0.000 0.850 85 R HN 0.528 nan 8.270 nan 0.000 0.433 86 G N -0.569 108.145 108.800 -0.143 0.000 2.476 86 G HA2 -0.335 3.626 3.960 0.001 0.000 0.218 86 G HA3 -0.335 3.626 3.960 0.001 0.000 0.218 86 G C 1.468 176.445 174.900 0.128 0.000 1.164 86 G CA 1.049 46.166 45.100 0.027 0.000 0.768 86 G HN 0.456 nan 8.290 nan 0.000 0.560 87 Y N 1.918 122.213 120.300 -0.009 0.000 2.314 87 Y HA 0.197 4.748 4.550 0.001 0.000 0.293 87 Y C 2.838 178.667 175.900 -0.119 0.000 1.129 87 Y CA 0.855 58.935 58.100 -0.033 0.000 1.201 87 Y CB -0.322 38.116 38.460 -0.037 0.000 0.999 87 Y HN 0.247 nan 8.280 nan 0.000 0.541 88 A N -0.986 121.677 122.820 -0.261 0.000 1.930 88 A HA -0.068 4.252 4.320 0.001 0.000 0.217 88 A C 1.181 178.308 177.584 -0.760 0.000 1.175 88 A CA 1.700 53.385 52.037 -0.588 0.000 0.627 88 A CB -0.699 17.879 19.000 -0.703 0.000 0.815 88 A HN 0.544 nan 8.150 nan 0.000 0.443 89 Y N -1.721 118.500 120.300 -0.133 0.000 2.845 89 Y HA 0.503 5.053 4.550 0.001 0.000 0.144 89 Y C 0.407 176.265 175.900 -0.070 0.000 0.890 89 Y CA -0.188 57.853 58.100 -0.099 0.000 1.725 89 Y CB -0.071 38.341 38.460 -0.080 0.000 1.172 89 Y HN 0.250 nan 8.280 nan 0.000 0.385 90 D N -1.834 118.668 120.400 0.169 0.000 2.602 90 D HA 0.341 4.981 4.640 0.001 0.000 0.236 90 D C 0.359 176.757 176.300 0.163 0.000 1.209 90 D CA -0.536 53.537 54.000 0.121 0.000 0.831 90 D CB 1.417 42.274 40.800 0.096 0.000 1.478 90 D HN 0.093 nan 8.370 nan 0.000 0.438 91 R N 0.772 121.406 120.500 0.223 0.000 2.119 91 R HA -0.187 4.154 4.340 0.001 0.000 0.246 91 R C 1.521 178.026 176.300 0.341 0.000 1.146 91 R CA 1.122 57.450 56.100 0.381 0.000 0.962 91 R CB -0.214 30.280 30.300 0.324 0.000 0.863 91 R HN 0.273 nan 8.270 nan 0.000 0.442 92 R N 0.936 121.581 120.500 0.242 0.000 2.328 92 R HA -0.053 4.288 4.340 0.001 0.000 0.207 92 R C 0.702 177.086 176.300 0.139 0.000 1.056 92 R CA 0.914 57.147 56.100 0.221 0.000 1.016 92 R CB 0.033 30.390 30.300 0.095 0.000 0.872 92 R HN 0.259 nan 8.270 nan 0.000 0.471 93 D N -0.787 119.674 120.400 0.102 0.000 2.340 93 D HA 0.039 4.680 4.640 0.001 0.000 0.217 93 D C -0.459 175.844 176.300 0.005 0.000 1.081 93 D CA 0.181 54.197 54.000 0.026 0.000 0.842 93 D CB 0.684 41.476 40.800 -0.013 0.000 0.934 93 D HN -0.053 nan 8.370 nan 0.000 0.511 94 V N 1.438 121.365 119.914 0.022 0.000 2.509 94 V HA 0.165 4.285 4.120 0.001 0.000 0.284 94 V C 1.456 177.599 176.094 0.081 0.000 1.047 94 V CA 0.057 62.337 62.300 -0.033 0.000 0.952 94 V CB 1.681 33.331 31.823 -0.290 0.000 0.988 94 V HN 0.158 nan 8.190 nan 0.000 0.469 95 T N -0.595 114.002 114.554 0.072 0.000 2.954 95 T HA 0.300 4.651 4.350 0.001 0.000 0.252 95 T C 1.499 176.253 174.700 0.090 0.000 0.983 95 T CA 0.994 63.151 62.100 0.095 0.000 0.941 95 T CB 0.641 69.542 68.868 0.054 0.000 1.141 95 T HN 1.434 nan 8.240 nan 0.000 0.500 96 G N 2.244 111.076 108.800 0.054 0.000 2.412 96 G HA2 -0.402 3.558 3.960 0.001 0.000 0.252 96 G HA3 -0.402 3.558 3.960 0.001 0.000 0.252 96 G C 1.267 176.061 174.900 -0.178 0.000 1.038 96 G CA 0.725 45.847 45.100 0.037 0.000 0.628 96 G HN 0.593 nan 8.290 nan 0.000 0.531 97 R N 0.754 121.119 120.500 -0.224 0.000 2.092 97 R HA -0.002 4.338 4.340 0.001 0.000 0.231 97 R C 2.547 178.650 176.300 -0.328 0.000 1.119 97 R CA 2.338 58.139 56.100 -0.497 0.000 0.970 97 R CB -0.522 29.676 30.300 -0.171 0.000 0.864 97 R HN 0.683 nan 8.270 nan 0.000 0.440 98 Q N 0.041 119.742 119.800 -0.165 0.000 2.030 98 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 98 Q C 2.257 178.090 176.000 -0.279 0.000 0.986 98 Q CA 1.794 57.514 55.803 -0.138 0.000 0.843 98 Q CB -0.115 28.633 28.738 0.016 0.000 0.904 98 Q HN 0.199 nan 8.270 nan 0.000 0.420 99 L N -0.022 121.051 121.223 -0.250 0.000 2.083 99 L HA -0.192 4.149 4.340 0.001 0.000 0.209 99 L C 2.300 179.019 176.870 -0.253 0.000 1.083 99 L CA 1.507 56.130 54.840 -0.360 0.000 0.752 99 L CB -0.631 41.358 42.059 -0.118 0.000 0.899 99 L HN 0.202 nan 8.230 nan 0.000 0.433 100 A N -0.414 122.303 122.820 -0.172 0.000 1.908 100 A HA -0.244 4.077 4.320 0.001 0.000 0.218 100 A C 2.193 179.705 177.584 -0.120 0.000 1.181 100 A CA 1.941 53.913 52.037 -0.107 0.000 0.627 100 A CB -0.635 18.138 19.000 -0.378 0.000 0.818 100 A HN 0.469 nan 8.150 nan 0.000 0.445 101 N N 0.263 118.837 118.700 -0.210 0.000 2.018 101 N HA -0.160 4.581 4.740 0.001 0.000 0.196 101 N C 1.853 177.242 175.510 -0.202 0.000 1.043 101 N CA 1.947 54.891 53.050 -0.177 0.000 0.856 101 N CB -0.717 37.662 38.487 -0.180 0.000 1.042 101 N HN 0.249 nan 8.380 nan 0.000 0.423 102 V N 0.895 120.588 119.914 -0.367 0.000 2.278 102 V HA -0.267 3.854 4.120 0.001 0.000 0.251 102 V C 2.024 177.923 176.094 -0.325 0.000 1.062 102 V CA 1.641 63.650 62.300 -0.485 0.000 1.038 102 V CB -0.908 30.330 31.823 -0.975 0.000 0.646 102 V HN 0.247 nan 8.190 nan 0.000 0.447 103 Y N 0.631 120.824 120.300 -0.179 0.000 2.200 103 Y HA -0.085 4.466 4.550 0.000 0.000 0.290 103 Y C 2.560 178.414 175.900 -0.077 0.000 1.137 103 Y CA 0.958 59.004 58.100 -0.090 0.000 1.163 103 Y CB -1.196 37.249 38.460 -0.025 0.000 0.988 103 Y HN 0.181 nan 8.280 nan 0.000 0.518 104 A N -0.448 122.409 122.820 0.062 0.000 1.902 104 A HA -0.279 4.042 4.320 0.001 0.000 0.217 104 A C 2.153 179.722 177.584 -0.025 0.000 1.181 104 A CA 1.936 53.973 52.037 -0.000 0.000 0.623 104 A CB -0.725 18.256 19.000 -0.031 0.000 0.818 104 A HN 0.406 nan 8.150 nan 0.000 0.443 105 Q N -0.499 119.272 119.800 -0.049 0.000 2.020 105 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 105 Q C 2.187 178.164 176.000 -0.038 0.000 0.982 105 Q CA 2.560 58.331 55.803 -0.052 0.000 0.838 105 Q CB -0.758 27.933 28.738 -0.080 0.000 0.899 105 Q HN 0.634 nan 8.270 nan 0.000 0.423 106 T N 0.612 115.142 114.554 -0.040 0.000 2.643 106 T HA -0.124 4.227 4.350 0.001 0.000 0.264 106 T C 1.780 176.453 174.700 -0.045 0.000 1.045 106 T CA 1.434 63.510 62.100 -0.040 0.000 1.155 106 T CB -0.438 68.417 68.868 -0.022 0.000 0.863 106 T HN 0.196 nan 8.240 nan 0.000 0.420 107 L N 0.804 122.022 121.223 -0.010 0.000 2.127 107 L HA -0.046 4.294 4.340 0.001 0.000 0.211 107 L C 2.928 179.822 176.870 0.040 0.000 1.089 107 L CA 1.235 56.075 54.840 0.001 0.000 0.757 107 L CB -0.949 41.139 42.059 0.047 0.000 0.899 107 L HN 0.387 nan 8.230 nan 0.000 0.434 108 G N -0.870 107.938 108.800 0.012 0.000 2.459 108 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 108 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 108 G C 1.555 176.500 174.900 0.075 0.000 1.183 108 G CA 1.322 46.437 45.100 0.025 0.000 0.776 108 G HN 0.269 nan 8.290 nan 0.000 0.552 109 T N 1.393 115.965 114.554 0.030 0.000 2.652 109 T HA -0.120 4.231 4.350 0.001 0.000 0.267 109 T C 2.401 177.121 174.700 0.033 0.000 1.039 109 T CA 1.285 63.399 62.100 0.024 0.000 1.153 109 T CB -0.252 68.610 68.868 -0.010 0.000 0.863 109 T HN 0.237 nan 8.240 nan 0.000 0.428 110 I N 0.254 120.822 120.570 -0.004 0.000 2.151 110 I HA -0.196 3.975 4.170 0.001 0.000 0.243 110 I C 2.065 178.226 176.117 0.073 0.000 1.080 110 I CA 1.482 62.764 61.300 -0.030 0.000 1.339 110 I CB -0.408 37.462 38.000 -0.216 0.000 1.039 110 I HN 0.161 nan 8.210 nan 0.000 0.409 111 F N 1.031 120.987 119.950 0.011 0.000 2.449 111 F HA -0.231 4.298 4.527 0.002 0.000 0.299 111 F C 2.035 177.863 175.800 0.047 0.000 1.092 111 F CA 1.621 59.660 58.000 0.064 0.000 1.446 111 F CB -0.107 38.944 39.000 0.086 0.000 1.084 111 F HN 0.017 nan 8.300 nan 0.000 0.567 112 T N -1.823 112.795 114.554 0.107 0.000 3.151 112 T HA 0.032 4.383 4.350 0.001 0.000 0.239 112 T C 1.464 176.162 174.700 -0.003 0.000 0.979 112 T CA 0.431 62.561 62.100 0.049 0.000 1.194 112 T CB -0.031 68.895 68.868 0.098 0.000 0.982 112 T HN -0.063 nan 8.240 nan 0.000 0.428 113 E N 1.411 121.617 120.200 0.010 0.000 2.051 113 E HA 0.100 4.450 4.350 0.001 0.000 0.189 113 E C 0.883 177.479 176.600 -0.006 0.000 0.979 113 E CA 0.681 57.081 56.400 0.000 0.000 0.803 113 E CB -0.085 29.617 29.700 0.004 0.000 0.761 113 E HN 0.366 nan 8.360 nan 0.000 0.451 114 Q N -0.059 119.739 119.800 -0.003 0.000 2.395 114 Q HA 0.132 4.472 4.340 0.001 0.000 0.271 114 Q C 1.026 177.023 176.000 -0.005 0.000 1.026 114 Q CA 0.494 56.304 55.803 0.012 0.000 0.900 114 Q CB 0.980 29.745 28.738 0.046 0.000 1.266 114 Q HN 0.190 nan 8.270 nan 0.000 0.430 115 A N 3.361 126.184 122.820 0.004 0.000 1.841 115 A HA -0.142 4.178 4.320 0.001 0.000 0.216 115 A C 0.988 178.557 177.584 -0.025 0.000 1.199 115 A CA 1.505 53.535 52.037 -0.012 0.000 0.621 115 A CB -0.007 18.993 19.000 -0.001 0.000 0.835 115 A HN 0.551 nan 8.150 nan 0.000 0.445 116 K N 0.858 121.262 120.400 0.006 0.000 2.235 116 K HA 0.357 4.677 4.320 0.001 0.000 0.266 116 K C -3.028 173.608 176.600 0.061 0.000 0.980 116 K CA -2.356 53.935 56.287 0.006 0.000 0.849 116 K CB 1.434 33.943 32.500 0.014 0.000 1.098 116 K HN 0.121 nan 8.250 nan 0.000 0.445 117 P HA 0.039 nan 4.420 nan 0.000 0.272 117 P C -0.649 176.827 177.300 0.292 0.000 1.223 117 P CA -0.231 62.954 63.100 0.141 0.000 0.784 117 P CB 0.275 32.017 31.700 0.071 0.000 0.923 118 Y N 0.696 121.079 120.300 0.139 0.000 2.526 118 Y HA 0.016 4.566 4.550 0.000 0.000 0.330 118 Y C 1.285 177.268 175.900 0.139 0.000 1.156 118 Y CA 0.177 58.354 58.100 0.129 0.000 1.419 118 Y CB -0.068 38.479 38.460 0.145 0.000 1.250 118 Y HN 0.376 nan 8.280 nan 0.000 0.540 119 E N 3.374 123.668 120.200 0.157 0.000 2.069 119 E HA 0.388 4.738 4.350 0.001 0.000 0.254 119 E C -0.843 175.848 176.600 0.151 0.000 1.088 119 E CA -0.368 56.097 56.400 0.109 0.000 1.017 119 E CB 0.112 29.835 29.700 0.038 0.000 1.226 119 E HN 0.387 nan 8.360 nan 0.000 0.458 120 V N -1.276 118.771 119.914 0.222 0.000 3.159 120 V HA 0.645 4.766 4.120 0.001 0.000 0.308 120 V C -0.828 175.368 176.094 0.170 0.000 1.190 120 V CA -1.110 61.316 62.300 0.210 0.000 1.037 120 V CB 2.388 34.381 31.823 0.283 0.000 1.060 120 V HN 0.364 nan 8.190 nan 0.000 0.437 121 E N 0.999 121.235 120.200 0.061 0.000 2.304 121 E HA 0.661 5.011 4.350 0.001 0.000 0.277 121 E C -2.251 174.278 176.600 -0.119 0.000 0.898 121 E CA -0.657 55.751 56.400 0.013 0.000 0.764 121 E CB 2.172 31.893 29.700 0.034 0.000 1.216 121 E HN 0.719 nan 8.360 nan 0.000 0.419 122 L N 2.829 123.968 121.223 -0.139 0.000 2.322 122 L HA 0.630 4.971 4.340 0.001 0.000 0.269 122 L C -0.974 175.764 176.870 -0.220 0.000 1.012 122 L CA -0.752 53.916 54.840 -0.287 0.000 0.815 122 L CB 1.893 43.769 42.059 -0.305 0.000 1.295 122 L HN 0.732 nan 8.230 nan 0.000 0.438 123 C N 2.491 121.606 119.300 -0.309 0.000 2.446 123 C HA 0.793 5.254 4.460 0.001 0.000 0.329 123 C C -0.940 174.031 174.990 -0.032 0.000 1.166 123 C CA -0.530 58.430 59.018 -0.097 0.000 1.341 123 C CB 0.588 28.323 27.740 -0.007 0.000 1.970 123 C HN 0.487 nan 8.230 nan 0.000 0.452 124 V N 5.612 125.619 119.914 0.155 0.000 2.417 124 V HA 0.835 4.956 4.120 0.001 0.000 0.291 124 V C 0.465 176.787 176.094 0.380 0.000 1.024 124 V CA -0.092 62.374 62.300 0.276 0.000 0.861 124 V CB 1.325 33.316 31.823 0.281 0.000 0.985 124 V HN 1.136 nan 8.190 nan 0.000 0.436 125 A N 4.017 127.081 122.820 0.407 0.000 2.356 125 A HA 0.810 5.131 4.320 0.001 0.000 0.310 125 A C -0.652 177.126 177.584 0.324 0.000 1.075 125 A CA -0.577 51.676 52.037 0.360 0.000 0.746 125 A CB 1.487 20.703 19.000 0.359 0.000 1.221 125 A HN 0.782 nan 8.150 nan 0.000 0.443 126 E N 0.998 121.354 120.200 0.260 0.000 2.256 126 E HA 0.626 4.976 4.350 0.001 0.000 0.267 126 E C -1.939 174.753 176.600 0.152 0.000 0.892 126 E CA -0.591 55.940 56.400 0.219 0.000 0.775 126 E CB 2.356 32.196 29.700 0.234 0.000 1.207 126 E HN 0.512 nan 8.360 nan 0.000 0.420 127 V N 3.034 123.026 119.914 0.129 0.000 2.612 127 V HA 0.513 4.633 4.120 0.001 0.000 0.301 127 V C -0.562 175.582 176.094 0.083 0.000 1.059 127 V CA -0.199 62.154 62.300 0.087 0.000 0.886 127 V CB 1.286 33.147 31.823 0.063 0.000 1.007 127 V HN 0.957 nan 8.190 nan 0.000 0.426 128 A N 6.161 129.042 122.820 0.102 0.000 2.592 128 A HA -0.074 4.246 4.320 0.001 0.000 0.234 128 A C 0.509 178.190 177.584 0.161 0.000 1.049 128 A CA 0.877 53.006 52.037 0.153 0.000 0.874 128 A CB -0.466 18.591 19.000 0.095 0.000 0.896 128 A HN 0.982 nan 8.150 nan 0.000 0.466 129 H N 0.631 119.753 119.070 0.088 0.000 2.801 129 H HA 0.012 4.568 4.556 0.001 0.000 0.377 129 H C 1.140 176.544 175.328 0.126 0.000 1.304 129 H CA 0.697 56.817 56.048 0.119 0.000 1.451 129 H CB 0.189 30.020 29.762 0.115 0.000 1.474 129 H HN 0.834 nan 8.280 nan 0.000 0.620 130 Y N 1.721 122.110 120.300 0.149 0.000 1.940 130 Y HA -0.307 4.243 4.550 0.001 0.000 0.250 130 Y C 2.419 178.361 175.900 0.071 0.000 1.132 130 Y CA 2.208 60.358 58.100 0.085 0.000 1.079 130 Y CB -0.986 37.517 38.460 0.071 0.000 0.940 130 Y HN 0.756 nan 8.280 nan 0.000 0.490 131 G N 0.129 108.813 108.800 -0.192 0.000 2.446 131 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 131 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 131 G C 0.652 175.462 174.900 -0.149 0.000 1.168 131 G CA 0.578 45.502 45.100 -0.292 0.000 0.771 131 G HN 0.577 nan 8.290 nan 0.000 0.551 132 E N 1.114 121.295 120.200 -0.031 0.000 2.492 132 E HA 0.107 4.457 4.350 0.001 0.000 0.266 132 E C -0.455 176.133 176.600 -0.019 0.000 1.047 132 E CA 0.715 57.113 56.400 -0.004 0.000 0.968 132 E CB 0.256 29.986 29.700 0.050 0.000 0.960 132 E HN 0.244 nan 8.360 nan 0.000 0.452 133 T N 1.706 116.251 114.554 -0.015 0.000 2.840 133 T HA 0.599 4.949 4.350 0.001 0.000 0.287 133 T C -0.740 173.962 174.700 0.004 0.000 0.991 133 T CA -1.039 61.052 62.100 -0.014 0.000 0.964 133 T CB 1.614 70.462 68.868 -0.032 0.000 0.954 133 T HN 0.399 nan 8.240 nan 0.000 0.438 134 K N 1.210 121.619 120.400 0.015 0.000 2.527 134 K HA 0.487 4.808 4.320 0.001 0.000 0.260 134 K C -0.813 175.798 176.600 0.019 0.000 0.937 134 K CA -0.846 55.455 56.287 0.024 0.000 0.826 134 K CB 1.752 34.282 32.500 0.050 0.000 1.359 134 K HN 0.396 nan 8.250 nan 0.000 0.434 135 R N 3.850 124.358 120.500 0.015 0.000 2.399 135 R HA 0.153 4.493 4.340 0.001 0.000 0.324 135 R C -2.087 174.219 176.300 0.010 0.000 1.030 135 R CA -1.377 54.729 56.100 0.010 0.000 0.984 135 R CB -0.189 30.112 30.300 0.002 0.000 0.961 135 R HN 0.543 nan 8.270 nan 0.000 0.433 136 P HA -0.064 nan 4.420 nan 0.000 0.263 136 P C -0.522 176.773 177.300 -0.008 0.000 1.175 136 P CA 0.492 63.602 63.100 0.016 0.000 0.761 136 P CB 0.584 32.289 31.700 0.007 0.000 0.794 137 E N 1.840 122.043 120.200 0.005 0.000 2.212 137 E HA 0.535 4.885 4.350 0.001 0.000 0.268 137 E C -0.963 175.572 176.600 -0.109 0.000 0.902 137 E CA -0.736 55.612 56.400 -0.086 0.000 0.779 137 E CB 0.972 30.646 29.700 -0.043 0.000 1.172 137 E HN 0.357 nan 8.360 nan 0.000 0.409 138 L N 4.086 125.130 121.223 -0.298 0.000 2.385 138 L HA 0.487 4.828 4.340 0.001 0.000 0.273 138 L C -1.329 175.292 176.870 -0.414 0.000 0.990 138 L CA -0.926 53.793 54.840 -0.201 0.000 0.821 138 L CB 1.133 43.117 42.059 -0.124 0.000 1.279 138 L HN 0.592 nan 8.230 nan 0.000 0.412 139 Y N 1.749 122.062 120.300 0.021 0.000 2.409 139 Y HA 0.539 5.090 4.550 0.001 0.000 0.343 139 Y C -0.062 175.833 175.900 -0.009 0.000 0.973 139 Y CA -0.664 57.438 58.100 0.004 0.000 1.064 139 Y CB 2.176 40.653 38.460 0.029 0.000 1.207 139 Y HN 0.442 nan 8.280 nan 0.000 0.452 140 R N 3.460 124.022 120.500 0.103 0.000 2.393 140 R HA 0.674 5.014 4.340 0.001 0.000 0.315 140 R C -1.907 174.407 176.300 0.024 0.000 0.952 140 R CA -0.755 55.365 56.100 0.033 0.000 0.842 140 R CB 0.680 30.971 30.300 -0.015 0.000 1.163 140 R HN 0.687 nan 8.270 nan 0.000 0.450 141 I N 3.569 124.140 120.570 0.001 0.000 2.362 141 I HA 0.246 4.417 4.170 0.001 0.000 0.289 141 I C 0.725 176.816 176.117 -0.044 0.000 0.994 141 I CA -0.460 60.831 61.300 -0.016 0.000 1.158 141 I CB 1.869 39.878 38.000 0.015 0.000 1.315 141 I HN 0.606 nan 8.210 nan 0.000 0.451 142 T N 1.460 115.955 114.554 -0.099 0.000 2.824 142 T HA 0.268 4.619 4.350 0.001 0.000 0.277 142 T C 1.276 175.892 174.700 -0.140 0.000 0.975 142 T CA -0.242 61.772 62.100 -0.143 0.000 0.966 142 T CB 0.443 69.102 68.868 -0.348 0.000 1.054 142 T HN 0.608 nan 8.240 nan 0.000 0.533 143 Y N 0.488 120.794 120.300 0.010 0.000 2.256 143 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 143 Y C 1.855 177.763 175.900 0.012 0.000 1.155 143 Y CA 1.390 59.536 58.100 0.077 0.000 1.203 143 Y CB -0.982 37.569 38.460 0.151 0.000 0.980 143 Y HN 0.659 nan 8.280 nan 0.000 0.530 144 D N -0.529 119.443 120.400 -0.714 0.000 2.340 144 D HA 0.126 4.767 4.640 0.001 0.000 0.220 144 D C 1.731 177.749 176.300 -0.470 0.000 1.039 144 D CA 0.724 54.180 54.000 -0.906 0.000 0.866 144 D CB 0.031 40.022 40.800 -1.348 0.000 0.913 144 D HN 0.605 nan 8.370 nan 0.000 0.523 145 G N -0.055 108.577 108.800 -0.281 0.000 2.176 145 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 145 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 145 G C 0.251 175.056 174.900 -0.159 0.000 0.986 145 G CA 0.129 45.138 45.100 -0.152 0.000 0.643 145 G HN 0.392 nan 8.290 nan 0.000 0.522 146 S N 0.340 115.901 115.700 -0.231 0.000 2.572 146 S HA 0.614 5.084 4.470 0.001 0.000 0.279 146 S C 0.131 174.662 174.600 -0.114 0.000 1.341 146 S CA 0.117 58.209 58.200 -0.179 0.000 1.043 146 S CB 1.488 64.552 63.200 -0.227 0.000 0.887 146 S HN 0.537 nan 8.310 nan 0.000 0.516 147 I N 1.872 122.400 120.570 -0.070 0.000 2.569 147 I HA 0.655 4.825 4.170 0.001 0.000 0.290 147 I C -0.888 175.229 176.117 0.000 0.000 1.088 147 I CA -0.473 60.817 61.300 -0.017 0.000 1.047 147 I CB 1.398 39.399 38.000 0.002 0.000 1.237 147 I HN 0.737 nan 8.210 nan 0.000 0.421 148 A N 6.029 128.860 122.820 0.018 0.000 2.539 148 A HA 0.655 4.975 4.320 0.001 0.000 0.296 148 A C -1.452 176.127 177.584 -0.009 0.000 1.073 148 A CA -0.613 51.420 52.037 -0.007 0.000 0.700 148 A CB 1.672 20.640 19.000 -0.053 0.000 1.296 148 A HN 0.669 nan 8.150 nan 0.000 0.405 149 D N 1.845 122.192 120.400 -0.088 0.000 2.454 149 D HA 0.373 5.014 4.640 0.001 0.000 0.247 149 D C -0.668 175.467 176.300 -0.276 0.000 1.129 149 D CA -0.218 53.627 54.000 -0.259 0.000 0.877 149 D CB 1.087 41.593 40.800 -0.490 0.000 1.082 149 D HN 0.324 nan 8.370 nan 0.000 0.537 150 E N 2.635 122.670 120.200 -0.275 0.000 2.392 150 E HA 0.148 4.498 4.350 0.001 0.000 0.264 150 E C -1.425 174.954 176.600 -0.369 0.000 1.024 150 E CA -1.287 54.917 56.400 -0.326 0.000 0.903 150 E CB 1.293 30.781 29.700 -0.353 0.000 0.963 150 E HN 0.328 nan 8.360 nan 0.000 0.432 151 P HA 0.053 nan 4.420 nan 0.000 0.239 151 P C -0.021 176.957 177.300 -0.538 0.000 1.188 151 P CA 1.084 63.877 63.100 -0.511 0.000 0.794 151 P CB 0.454 31.777 31.700 -0.628 0.000 0.937 152 H N -1.530 117.333 119.070 -0.346 0.000 2.258 152 H HA 0.314 4.871 4.556 0.001 0.000 0.250 152 H C 0.256 175.401 175.328 -0.305 0.000 0.908 152 H CA -0.098 55.690 56.048 -0.434 0.000 1.096 152 H CB 0.377 29.644 29.762 -0.825 0.000 1.422 152 H HN 0.051 nan 8.280 nan 0.000 0.469 153 F N -0.852 118.964 119.950 -0.223 0.000 2.668 153 F HA 0.671 5.198 4.527 0.001 0.000 0.309 153 F C -1.879 173.860 175.800 -0.102 0.000 1.117 153 F CA -1.420 56.492 58.000 -0.147 0.000 0.951 153 F CB 1.253 40.163 39.000 -0.151 0.000 1.323 153 F HN -0.292 nan 8.300 nan 0.000 0.451 154 V N 2.609 122.616 119.914 0.155 0.000 2.638 154 V HA 0.712 4.833 4.120 0.001 0.000 0.306 154 V C -0.900 175.288 176.094 0.156 0.000 1.052 154 V CA -0.790 61.561 62.300 0.085 0.000 0.885 154 V CB 1.933 33.763 31.823 0.013 0.000 0.999 154 V HN 0.823 nan 8.190 nan 0.000 0.424 155 V N 6.128 126.124 119.914 0.137 0.000 2.628 155 V HA 0.749 4.870 4.120 0.001 0.000 0.306 155 V C -0.241 175.885 176.094 0.053 0.000 1.045 155 V CA -0.482 61.882 62.300 0.107 0.000 0.905 155 V CB 1.755 33.658 31.823 0.133 0.000 0.997 155 V HN 0.965 nan 8.190 nan 0.000 0.436 156 M N 2.173 121.791 119.600 0.031 0.000 2.490 156 M HA 0.802 5.283 4.480 0.001 0.000 0.286 156 M C -0.346 175.956 176.300 0.004 0.000 1.185 156 M CA -0.365 54.942 55.300 0.011 0.000 0.912 156 M CB 2.156 34.745 32.600 -0.018 0.000 1.744 156 M HN 1.266 nan 8.290 nan 0.000 0.494 157 G N 0.705 109.513 108.800 0.014 0.000 3.039 157 G HA2 0.446 4.407 3.960 0.001 0.000 0.686 157 G HA3 0.446 4.407 3.960 0.001 0.000 0.686 157 G C 0.124 175.037 174.900 0.022 0.000 1.066 157 G CA -0.014 45.095 45.100 0.016 0.000 0.774 157 G HN 2.672 nan 8.290 nan 0.000 0.591 158 G N 0.665 109.480 108.800 0.025 0.000 2.569 158 G HA2 0.199 4.159 3.960 0.001 0.000 0.259 158 G HA3 0.199 4.159 3.960 0.001 0.000 0.259 158 G C 0.404 175.318 174.900 0.024 0.000 1.263 158 G CA 0.662 45.776 45.100 0.023 0.000 0.928 158 G HN 2.258 nan 8.290 nan 0.000 0.572 159 T N 1.019 115.586 114.554 0.021 0.000 2.727 159 T HA 0.466 4.816 4.350 0.001 0.000 0.295 159 T C 1.790 176.504 174.700 0.024 0.000 0.915 159 T CA 0.787 62.901 62.100 0.022 0.000 1.066 159 T CB 1.030 69.909 68.868 0.018 0.000 0.891 159 T HN 1.224 nan 8.240 nan 0.000 0.516 160 T N 0.965 115.537 114.554 0.031 0.000 2.894 160 T HA -0.030 4.320 4.350 0.001 0.000 0.258 160 T C 1.609 176.333 174.700 0.040 0.000 1.043 160 T CA 0.291 62.414 62.100 0.038 0.000 1.141 160 T CB -0.173 68.723 68.868 0.046 0.000 0.873 160 T HN 0.402 nan 8.240 nan 0.000 0.449 161 E N 2.716 122.938 120.200 0.036 0.000 2.082 161 E HA -0.116 4.234 4.350 0.001 0.000 0.215 161 E C -0.254 176.364 176.600 0.030 0.000 1.048 161 E CA 2.280 58.701 56.400 0.035 0.000 0.869 161 E CB -1.500 28.217 29.700 0.028 0.000 0.773 161 E HN 0.487 nan 8.360 nan 0.000 0.466 162 P HA -0.113 nan 4.420 nan 0.000 0.217 162 P C 1.370 178.670 177.300 0.001 0.000 1.150 162 P CA 1.375 64.480 63.100 0.009 0.000 0.832 162 P CB -0.019 31.684 31.700 0.006 0.000 0.787 163 I N -0.155 120.417 120.570 0.004 0.000 2.286 163 I HA -0.134 4.036 4.170 0.001 0.000 0.245 163 I C 2.622 178.725 176.117 -0.023 0.000 1.104 163 I CA 1.352 62.645 61.300 -0.011 0.000 1.397 163 I CB -0.939 37.061 38.000 -0.000 0.000 1.072 163 I HN -0.113 nan 8.210 nan 0.000 0.417 164 A N 0.716 123.555 122.820 0.032 0.000 1.929 164 A HA -0.205 4.115 4.320 0.001 0.000 0.216 164 A C 2.178 179.807 177.584 0.074 0.000 1.176 164 A CA 1.710 53.809 52.037 0.104 0.000 0.628 164 A CB -0.935 18.173 19.000 0.179 0.000 0.816 164 A HN 0.514 nan 8.150 nan 0.000 0.444 165 N N 0.263 118.989 118.700 0.045 0.000 2.084 165 N HA -0.155 4.585 4.740 0.001 0.000 0.190 165 N C 1.980 177.486 175.510 -0.007 0.000 1.030 165 N CA 1.248 54.319 53.050 0.036 0.000 0.849 165 N CB -0.208 38.295 38.487 0.026 0.000 1.012 165 N HN 0.364 nan 8.380 nan 0.000 0.423 166 A N 1.449 124.246 122.820 -0.038 0.000 1.948 166 A HA -0.129 4.192 4.320 0.001 0.000 0.220 166 A C 2.253 179.764 177.584 -0.121 0.000 1.177 166 A CA 1.040 53.039 52.037 -0.064 0.000 0.636 166 A CB -0.656 18.306 19.000 -0.064 0.000 0.815 166 A HN 0.360 nan 8.150 nan 0.000 0.449 167 L N -0.998 120.082 121.223 -0.238 0.000 2.109 167 L HA -0.115 4.225 4.340 0.001 0.000 0.207 167 L C 2.339 179.022 176.870 -0.313 0.000 1.086 167 L CA 1.131 55.673 54.840 -0.496 0.000 0.760 167 L CB -0.365 40.957 42.059 -1.229 0.000 0.910 167 L HN 0.328 nan 8.230 nan 0.000 0.437 168 K N -0.074 120.298 120.400 -0.046 0.000 2.362 168 K HA -0.223 4.097 4.320 0.001 0.000 0.202 168 K C 1.490 178.156 176.600 0.110 0.000 1.045 168 K CA 1.279 57.676 56.287 0.183 0.000 0.936 168 K CB 0.095 32.706 32.500 0.186 0.000 0.747 168 K HN 0.353 nan 8.250 nan 0.000 0.467 169 E N -0.921 119.301 120.200 0.036 0.000 2.279 169 E HA -0.029 4.321 4.350 0.001 0.000 0.199 169 E C 1.744 178.350 176.600 0.010 0.000 0.893 169 E CA 0.621 57.038 56.400 0.027 0.000 0.978 169 E CB 0.308 30.012 29.700 0.007 0.000 0.964 169 E HN 0.170 nan 8.360 nan 0.000 0.486 170 S N 0.102 115.785 115.700 -0.028 0.000 2.507 170 S HA -0.122 4.349 4.470 0.001 0.000 0.235 170 S C 0.708 175.287 174.600 -0.035 0.000 0.988 170 S CA -0.065 58.108 58.200 -0.045 0.000 0.944 170 S CB -0.501 62.659 63.200 -0.067 0.000 0.762 170 S HN 0.306 nan 8.310 nan 0.000 0.526 171 Y N 3.433 123.651 120.300 -0.137 0.000 2.754 171 Y HA 0.385 4.936 4.550 0.001 0.000 0.349 171 Y C 0.344 176.204 175.900 -0.067 0.000 1.179 171 Y CA -0.974 57.061 58.100 -0.109 0.000 1.538 171 Y CB -0.507 37.916 38.460 -0.061 0.000 1.200 171 Y HN 0.295 nan 8.280 nan 0.000 0.522 172 A N 7.091 129.602 122.820 -0.514 0.000 2.343 172 A HA 0.164 4.484 4.320 0.001 0.000 0.305 172 A C 1.473 178.550 177.584 -0.844 0.000 1.308 172 A CA -0.411 51.323 52.037 -0.504 0.000 0.949 172 A CB -0.061 18.784 19.000 -0.259 0.000 1.148 172 A HN 0.931 nan 8.150 nan 0.000 0.545 173 E N 2.082 121.783 120.200 -0.831 0.000 2.132 173 E HA -0.255 4.095 4.350 0.001 0.000 0.218 173 E C 0.226 176.639 176.600 -0.312 0.000 1.058 173 E CA 1.906 57.941 56.400 -0.607 0.000 0.882 173 E CB 0.124 29.692 29.700 -0.220 0.000 0.774 173 E HN 0.742 nan 8.360 nan 0.000 0.467 174 N N -0.375 118.204 118.700 -0.201 0.000 2.610 174 N HA 0.254 4.995 4.740 0.001 0.000 0.309 174 N C -1.015 174.458 175.510 -0.063 0.000 1.536 174 N CA 0.403 53.398 53.050 -0.091 0.000 0.954 174 N CB 0.477 38.929 38.487 -0.059 0.000 1.310 174 N HN 0.200 nan 8.380 nan 0.000 0.502 175 A N -0.173 122.604 122.820 -0.071 0.000 2.433 175 A HA 0.339 4.660 4.320 0.001 0.000 0.250 175 A C 0.787 178.422 177.584 0.085 0.000 1.113 175 A CA -0.101 51.921 52.037 -0.024 0.000 0.794 175 A CB 0.004 18.971 19.000 -0.054 0.000 1.067 175 A HN 0.375 nan 8.150 nan 0.000 0.510 176 S N -1.349 114.386 115.700 0.058 0.000 2.672 176 S HA 0.341 4.812 4.470 0.001 0.000 0.276 176 S C 1.120 175.758 174.600 0.062 0.000 1.207 176 S CA -0.149 58.110 58.200 0.098 0.000 1.002 176 S CB 0.720 63.940 63.200 0.032 0.000 0.998 176 S HN 1.188 nan 8.310 nan 0.000 0.542 177 L N 3.332 124.595 121.223 0.067 0.000 2.013 177 L HA -0.020 4.321 4.340 0.001 0.000 0.212 177 L C 2.631 179.393 176.870 -0.181 0.000 1.073 177 L CA 2.900 57.624 54.840 -0.194 0.000 0.753 177 L CB -1.458 40.577 42.059 -0.041 0.000 0.890 177 L HN 0.947 nan 8.230 nan 0.000 0.432 178 T N -2.170 112.335 114.554 -0.082 0.000 2.951 178 T HA -0.126 4.224 4.350 0.001 0.000 0.268 178 T C 1.408 176.064 174.700 -0.073 0.000 1.073 178 T CA 1.697 63.754 62.100 -0.071 0.000 1.134 178 T CB -0.340 68.504 68.868 -0.040 0.000 0.884 178 T HN 0.528 nan 8.240 nan 0.000 0.479 179 D N 0.602 120.962 120.400 -0.066 0.000 2.120 179 D HA 0.232 4.872 4.640 0.001 0.000 0.202 179 D C 2.425 178.675 176.300 -0.083 0.000 0.972 179 D CA 1.030 54.992 54.000 -0.062 0.000 0.837 179 D CB -0.212 40.560 40.800 -0.047 0.000 0.989 179 D HN 0.448 nan 8.370 nan 0.000 0.469 180 A N 0.499 123.255 122.820 -0.107 0.000 1.933 180 A HA -0.109 4.211 4.320 0.001 0.000 0.218 180 A C 1.982 179.487 177.584 -0.131 0.000 1.175 180 A CA 0.835 52.800 52.037 -0.120 0.000 0.628 180 A CB -0.623 18.283 19.000 -0.157 0.000 0.814 180 A HN 0.241 nan 8.150 nan 0.000 0.444 181 L N 0.123 121.252 121.223 -0.157 0.000 2.017 181 L HA -0.123 4.218 4.340 0.001 0.000 0.208 181 L C 2.392 179.212 176.870 -0.083 0.000 1.073 181 L CA 2.542 57.308 54.840 -0.123 0.000 0.745 181 L CB -0.834 41.150 42.059 -0.124 0.000 0.894 181 L HN 0.494 nan 8.230 nan 0.000 0.432 182 R N -0.439 120.016 120.500 -0.075 0.000 2.080 182 R HA -0.179 4.161 4.340 0.001 0.000 0.236 182 R C 2.185 178.449 176.300 -0.059 0.000 1.137 182 R CA 2.115 58.180 56.100 -0.059 0.000 0.943 182 R CB -0.434 29.835 30.300 -0.053 0.000 0.846 182 R HN 0.359 nan 8.270 nan 0.000 0.431 183 I N 1.232 121.762 120.570 -0.067 0.000 2.194 183 I HA -0.263 3.907 4.170 0.001 0.000 0.246 183 I C 2.413 178.485 176.117 -0.074 0.000 1.093 183 I CA 1.689 62.948 61.300 -0.069 0.000 1.355 183 I CB -1.684 36.273 38.000 -0.072 0.000 1.046 183 I HN 0.430 nan 8.210 nan 0.000 0.413 184 A N 0.714 123.491 122.820 -0.071 0.000 1.828 184 A HA -0.158 4.162 4.320 0.001 0.000 0.215 184 A C 2.485 180.037 177.584 -0.053 0.000 1.203 184 A CA 2.198 54.195 52.037 -0.066 0.000 0.614 184 A CB -1.199 17.765 19.000 -0.059 0.000 0.844 184 A HN 0.209 nan 8.150 nan 0.000 0.445 185 V N 0.208 120.096 119.914 -0.045 0.000 2.453 185 V HA -0.300 3.820 4.120 0.001 0.000 0.252 185 V C 2.986 179.061 176.094 -0.033 0.000 1.068 185 V CA 2.117 64.398 62.300 -0.033 0.000 1.070 185 V CB -1.475 30.330 31.823 -0.030 0.000 0.664 185 V HN 0.656 nan 8.190 nan 0.000 0.461 186 A N 0.162 122.958 122.820 -0.040 0.000 1.855 186 A HA -0.083 4.238 4.320 0.001 0.000 0.215 186 A C 2.458 180.016 177.584 -0.042 0.000 1.191 186 A CA 1.996 54.010 52.037 -0.039 0.000 0.613 186 A CB -0.929 18.046 19.000 -0.042 0.000 0.829 186 A HN 0.593 nan 8.150 nan 0.000 0.442 187 A N -0.739 122.046 122.820 -0.058 0.000 2.024 187 A HA -0.065 4.256 4.320 0.001 0.000 0.220 187 A C 2.192 179.746 177.584 -0.049 0.000 1.164 187 A CA 1.554 53.550 52.037 -0.069 0.000 0.643 187 A CB -0.547 18.384 19.000 -0.115 0.000 0.806 187 A HN 0.547 nan 8.150 nan 0.000 0.451 188 L N -1.050 120.150 121.223 -0.038 0.000 2.044 188 L HA -0.104 4.237 4.340 0.001 0.000 0.205 188 L C 2.715 179.576 176.870 -0.015 0.000 1.075 188 L CA 1.111 55.938 54.840 -0.022 0.000 0.747 188 L CB -0.249 41.801 42.059 -0.016 0.000 0.903 188 L HN 0.316 nan 8.230 nan 0.000 0.435 189 R N -0.446 120.044 120.500 -0.017 0.000 2.159 189 R HA -0.169 4.171 4.340 0.001 0.000 0.237 189 R C 2.204 178.497 176.300 -0.012 0.000 1.131 189 R CA 1.040 57.132 56.100 -0.013 0.000 0.982 189 R CB -0.460 29.831 30.300 -0.015 0.000 0.868 189 R HN 0.461 nan 8.270 nan 0.000 0.453 190 A N 0.799 123.609 122.820 -0.016 0.000 1.978 190 A HA -0.075 4.246 4.320 0.001 0.000 0.220 190 A C 1.609 179.189 177.584 -0.007 0.000 1.170 190 A CA 1.552 53.581 52.037 -0.013 0.000 0.636 190 A CB -0.359 18.629 19.000 -0.019 0.000 0.810 190 A HN 0.381 nan 8.150 nan 0.000 0.448 191 G N -0.399 108.398 108.800 -0.005 0.000 3.964 191 G HA2 0.467 4.427 3.960 0.001 0.000 0.289 191 G HA3 0.467 4.427 3.960 0.001 0.000 0.289 191 G C -0.206 174.696 174.900 0.002 0.000 1.176 191 G CA 0.683 45.784 45.100 0.001 0.000 1.553 191 G HN 0.580 nan 8.290 nan 0.000 0.588 204 G N 0.989 109.787 108.800 -0.003 0.000 2.273 204 G HA2 -0.121 3.840 3.960 0.001 0.000 0.280 204 G HA3 -0.121 3.840 3.960 0.001 0.000 0.280 204 G C 0.028 174.925 174.900 -0.006 0.000 1.047 204 G CA 0.298 45.395 45.100 -0.005 0.000 0.869 204 G HN 0.627 nan 8.290 nan 0.000 0.502 205 V N -0.379 119.533 119.914 -0.004 0.000 3.441 205 V HA 0.627 4.747 4.120 0.001 0.000 0.300 205 V C 1.919 178.011 176.094 -0.003 0.000 1.062 205 V CA 0.190 62.487 62.300 -0.004 0.000 1.064 205 V CB 1.185 33.006 31.823 -0.003 0.000 1.197 205 V HN 1.069 nan 8.190 nan 0.000 0.451 206 A N 0.594 123.412 122.820 -0.003 0.000 2.207 206 A HA 0.057 4.377 4.320 0.001 0.000 0.205 206 A C 1.252 178.838 177.584 0.002 0.000 1.310 206 A CA 1.037 53.074 52.037 -0.002 0.000 0.926 206 A CB -0.602 18.396 19.000 -0.003 0.000 0.778 206 A HN 0.610 nan 8.150 nan 0.000 0.497 207 S N 0.030 115.732 115.700 0.003 0.000 2.217 207 S HA 0.555 5.025 4.470 0.001 0.000 0.168 207 S C -0.426 174.179 174.600 0.009 0.000 1.526 207 S CA -0.573 57.630 58.200 0.005 0.000 1.150 207 S CB -1.051 62.151 63.200 0.003 0.000 1.158 207 S HN 0.563 nan 8.310 nan 0.000 0.473 208 L N -0.338 120.893 121.223 0.013 0.000 2.786 208 L HA 0.733 5.074 4.340 0.001 0.000 0.259 208 L C -0.763 176.124 176.870 0.030 0.000 1.099 208 L CA -0.930 53.923 54.840 0.020 0.000 0.995 208 L CB 0.668 42.738 42.059 0.017 0.000 1.580 208 L HN 0.154 nan 8.230 nan 0.000 0.373 209 E N -0.059 120.166 120.200 0.041 0.000 2.199 209 E HA 0.759 5.109 4.350 0.001 0.000 0.265 209 E C -1.900 174.738 176.600 0.063 0.000 0.882 209 E CA -0.651 55.784 56.400 0.058 0.000 0.759 209 E CB 2.193 31.940 29.700 0.078 0.000 1.148 209 E HN 0.514 nan 8.360 nan 0.000 0.412 210 V N 2.485 122.433 119.914 0.057 0.000 2.686 210 V HA 0.841 4.961 4.120 0.001 0.000 0.306 210 V C -0.771 175.345 176.094 0.037 0.000 1.065 210 V CA -0.477 61.852 62.300 0.050 0.000 0.894 210 V CB 1.616 33.445 31.823 0.010 0.000 1.004 210 V HN 0.806 nan 8.190 nan 0.000 0.424 211 A N 3.766 126.618 122.820 0.054 0.000 2.606 211 A HA 0.988 5.309 4.320 0.001 0.000 0.293 211 A C -1.151 176.418 177.584 -0.025 0.000 1.082 211 A CA -0.435 51.557 52.037 -0.075 0.000 0.685 211 A CB 2.220 21.124 19.000 -0.161 0.000 1.284 211 A HN 1.661 nan 8.150 nan 0.000 0.408 212 V N -1.543 118.263 119.914 -0.180 0.000 2.962 212 V HA 0.791 4.912 4.120 0.001 0.000 0.313 212 V C -1.109 174.978 176.094 -0.012 0.000 1.099 212 V CA -0.935 61.345 62.300 -0.033 0.000 0.971 212 V CB 1.717 33.552 31.823 0.020 0.000 1.028 212 V HN 0.719 nan 8.190 nan 0.000 0.430 213 L N 2.596 123.901 121.223 0.137 0.000 2.352 213 L HA 0.447 4.787 4.340 0.001 0.000 0.272 213 L C 0.055 177.004 176.870 0.131 0.000 1.109 213 L CA 0.203 55.156 54.840 0.188 0.000 0.952 213 L CB -0.399 41.800 42.059 0.233 0.000 1.314 213 L HN 0.932 nan 8.230 nan 0.000 0.427 214 D N 2.077 122.543 120.400 0.110 0.000 2.416 214 D HA 0.199 4.839 4.640 0.001 0.000 0.240 214 D C 1.378 177.726 176.300 0.080 0.000 1.250 214 D CA 0.286 54.342 54.000 0.093 0.000 0.967 214 D CB 1.053 41.905 40.800 0.087 0.000 1.059 214 D HN 0.570 nan 8.370 nan 0.000 0.512 215 A N 4.005 126.848 122.820 0.038 0.000 2.139 215 A HA -0.256 4.065 4.320 0.001 0.000 0.221 215 A C 1.987 179.627 177.584 0.094 0.000 1.159 215 A CA 1.297 53.360 52.037 0.044 0.000 0.662 215 A CB -0.427 18.562 19.000 -0.018 0.000 0.796 215 A HN 0.623 nan 8.150 nan 0.000 0.463 216 N N -0.605 118.154 118.700 0.099 0.000 2.446 216 N HA -0.032 4.708 4.740 0.001 0.000 0.179 216 N C 0.622 176.300 175.510 0.280 0.000 1.054 216 N CA 0.050 53.204 53.050 0.173 0.000 0.905 216 N CB -0.034 38.521 38.487 0.114 0.000 0.973 216 N HN 0.217 nan 8.380 nan 0.000 0.448 217 R N 0.839 121.445 120.500 0.177 0.000 2.679 217 R HA 0.049 4.389 4.340 0.001 0.000 0.268 217 R C -1.569 174.770 176.300 0.065 0.000 1.044 217 R CA -1.112 55.049 56.100 0.102 0.000 1.105 217 R CB 0.020 30.366 30.300 0.077 0.000 0.989 217 R HN 0.200 nan 8.270 nan 0.000 0.447 218 P HA -0.061 nan 4.420 nan 0.000 0.213 218 P C 0.951 178.193 177.300 -0.097 0.000 1.170 218 P CA 1.231 64.115 63.100 -0.361 0.000 0.893 218 P CB 0.311 31.793 31.700 -0.364 0.000 0.784 219 R N -1.434 119.036 120.500 -0.049 0.000 2.006 219 R HA 0.225 4.565 4.340 0.001 0.000 0.181 219 R C 0.495 176.797 176.300 0.003 0.000 1.617 219 R CA -0.125 55.969 56.100 -0.010 0.000 1.276 219 R CB 0.314 30.601 30.300 -0.021 0.000 1.107 219 R HN -0.136 nan 8.270 nan 0.000 0.474 220 R N 1.606 122.110 120.500 0.006 0.000 2.309 220 R HA 0.140 4.480 4.340 0.001 0.000 0.331 220 R C -0.155 176.204 176.300 0.099 0.000 1.116 220 R CA 0.154 56.276 56.100 0.037 0.000 0.970 220 R CB 1.097 31.419 30.300 0.036 0.000 1.024 220 R HN 0.380 nan 8.270 nan 0.000 0.472 221 A N 3.919 126.811 122.820 0.120 0.000 2.281 221 A HA 0.013 4.333 4.320 0.001 0.000 0.231 221 A C -0.056 177.671 177.584 0.239 0.000 1.317 221 A CA 0.076 52.203 52.037 0.150 0.000 0.959 221 A CB -0.312 18.763 19.000 0.125 0.000 0.900 221 A HN 0.569 nan 8.150 nan 0.000 0.497 222 F N -0.231 119.771 119.950 0.088 0.000 2.492 222 F HA 0.703 5.231 4.527 0.001 0.000 0.327 222 F C 0.246 176.106 175.800 0.100 0.000 1.079 222 F CA -1.035 57.035 58.000 0.118 0.000 0.967 222 F CB 1.226 40.294 39.000 0.114 0.000 1.169 222 F HN 0.111 nan 8.300 nan 0.000 0.472 223 R N 4.848 125.058 120.500 -0.484 0.000 2.522 223 R HA 0.321 4.662 4.340 0.001 0.000 0.273 223 R C -1.322 174.714 176.300 -0.439 0.000 1.133 223 R CA -0.768 55.167 56.100 -0.276 0.000 0.969 223 R CB 1.497 31.738 30.300 -0.100 0.000 1.235 223 R HN 0.768 nan 8.270 nan 0.000 0.433 224 R N 3.420 123.797 120.500 -0.204 0.000 2.390 224 R HA 0.271 4.612 4.340 0.001 0.000 0.291 224 R C -0.130 176.136 176.300 -0.056 0.000 1.070 224 R CA -0.559 55.481 56.100 -0.100 0.000 1.014 224 R CB 0.689 31.021 30.300 0.053 0.000 1.007 224 R HN 0.301 nan 8.270 nan 0.000 0.466 225 I N 1.943 122.486 120.570 -0.044 0.000 2.297 225 I HA 0.002 4.172 4.170 0.001 0.000 0.291 225 I C 1.281 177.397 176.117 -0.002 0.000 1.033 225 I CA 0.447 61.733 61.300 -0.024 0.000 1.253 225 I CB 1.384 39.364 38.000 -0.034 0.000 1.396 225 I HN 0.619 nan 8.210 nan 0.000 0.476 226 T N 3.810 118.366 114.554 0.004 0.000 3.141 226 T HA 0.165 4.515 4.350 0.001 0.000 0.391 226 T C 1.440 176.145 174.700 0.008 0.000 1.170 226 T CA 0.623 62.730 62.100 0.012 0.000 1.054 226 T CB 0.254 69.131 68.868 0.014 0.000 1.487 226 T HN 0.692 nan 8.240 nan 0.000 0.530 227 G N 0.018 108.823 108.800 0.008 0.000 2.473 227 G HA2 -0.061 3.899 3.960 0.001 0.000 0.212 227 G HA3 -0.061 3.899 3.960 0.001 0.000 0.212 227 G C 1.955 176.856 174.900 0.001 0.000 1.211 227 G CA 0.922 46.025 45.100 0.005 0.000 0.813 227 G HN 0.742 nan 8.290 nan 0.000 0.541 228 S N 1.792 117.493 115.700 0.002 0.000 2.356 228 S HA 0.029 4.499 4.470 0.001 0.000 0.223 228 S C 2.663 177.262 174.600 -0.002 0.000 1.032 228 S CA 1.429 59.629 58.200 0.000 0.000 1.005 228 S CB -0.690 62.511 63.200 0.002 0.000 0.867 228 S HN 0.565 nan 8.310 nan 0.000 0.449 229 A N 1.881 124.700 122.820 -0.001 0.000 1.978 229 A HA 0.026 4.346 4.320 0.001 0.000 0.220 229 A C 2.201 179.780 177.584 -0.009 0.000 1.170 229 A CA 1.463 53.498 52.037 -0.004 0.000 0.636 229 A CB -0.824 18.174 19.000 -0.002 0.000 0.810 229 A HN 0.518 nan 8.150 nan 0.000 0.448 230 L N -1.046 120.172 121.223 -0.010 0.000 2.017 230 L HA -0.220 4.121 4.340 0.001 0.000 0.208 230 L C 2.563 179.423 176.870 -0.016 0.000 1.073 230 L CA 1.823 56.654 54.840 -0.015 0.000 0.745 230 L CB -0.392 41.661 42.059 -0.011 0.000 0.894 230 L HN 0.330 nan 8.230 nan 0.000 0.432 231 Q N 0.241 120.034 119.800 -0.011 0.000 2.112 231 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 231 Q C 2.175 178.167 176.000 -0.014 0.000 0.987 231 Q CA 1.771 57.567 55.803 -0.011 0.000 0.858 231 Q CB -0.533 28.201 28.738 -0.008 0.000 0.905 231 Q HN 0.725 nan 8.270 nan 0.000 0.420 232 A N -0.465 122.348 122.820 -0.012 0.000 2.259 232 A HA -0.075 4.245 4.320 0.001 0.000 0.212 232 A C 1.487 179.060 177.584 -0.017 0.000 1.178 232 A CA 0.882 52.912 52.037 -0.012 0.000 0.734 232 A CB -0.055 18.939 19.000 -0.009 0.000 0.774 232 A HN 0.248 nan 8.150 nan 0.000 0.481 233 L N -2.424 118.785 121.223 -0.023 0.000 2.902 233 L HA 0.353 4.694 4.340 0.001 0.000 0.254 233 L C 0.335 177.183 176.870 -0.036 0.000 1.115 233 L CA 0.050 54.871 54.840 -0.033 0.000 0.947 233 L CB -0.214 41.819 42.059 -0.043 0.000 1.369 233 L HN 0.258 nan 8.230 nan 0.000 0.538 234 L N 0.182 121.387 121.223 -0.030 0.000 2.483 234 L HA 0.145 4.485 4.340 0.001 0.000 0.276 234 L C 0.230 177.084 176.870 -0.027 0.000 1.213 234 L CA 0.379 55.201 54.840 -0.029 0.000 0.843 234 L CB 0.873 42.919 42.059 -0.022 0.000 1.107 234 L HN -0.138 nan 8.230 nan 0.000 0.487 235 V N 4.088 123.984 119.914 -0.029 0.000 2.530 235 V HA 0.175 4.296 4.120 0.001 0.000 0.282 235 V C -0.129 175.952 176.094 -0.022 0.000 1.048 235 V CA -0.624 61.660 62.300 -0.028 0.000 0.997 235 V CB 1.213 33.017 31.823 -0.032 0.000 0.987 235 V HN 0.894 nan 8.190 nan 0.000 0.477 236 D N 4.491 124.879 120.400 -0.020 0.000 2.417 236 D HA 0.285 4.925 4.640 0.001 0.000 0.250 236 D C 0.291 176.581 176.300 -0.017 0.000 1.166 236 D CA 0.260 54.250 54.000 -0.016 0.000 0.881 236 D CB 0.810 41.601 40.800 -0.015 0.000 1.164 236 D HN 0.829 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 237 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 237 Q CB 0.000 28.730 28.738 -0.012 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481