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_Y 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 -0.241 nan 4.420 nan 0.000 0.219 9 P C 1.469 178.777 177.300 0.013 0.000 1.153 9 P CA 1.837 64.939 63.100 0.003 0.000 0.865 9 P CB 0.204 31.908 31.700 0.005 0.000 0.788 10 E N -0.817 119.394 120.200 0.018 0.000 2.016 10 E HA -0.209 4.141 4.350 0.000 0.000 0.190 10 E C 2.221 178.841 176.600 0.032 0.000 0.985 10 E CA 0.768 57.185 56.400 0.028 0.000 0.802 10 E CB -0.375 29.340 29.700 0.025 0.000 0.762 10 E HN 0.151 nan 8.360 nan 0.000 0.448 11 Q N 0.005 119.819 119.800 0.023 0.000 2.124 11 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 11 Q C 2.070 178.081 176.000 0.020 0.000 0.977 11 Q CA 1.234 57.051 55.803 0.023 0.000 0.850 11 Q CB -0.136 28.611 28.738 0.016 0.000 0.901 11 Q HN 0.357 nan 8.270 nan 0.000 0.429 12 A N 0.992 123.816 122.820 0.008 0.000 1.873 12 A HA -0.242 4.078 4.320 0.000 0.000 0.218 12 A C 2.016 179.593 177.584 -0.012 0.000 1.193 12 A CA 1.885 53.916 52.037 -0.010 0.000 0.629 12 A CB -0.580 18.407 19.000 -0.022 0.000 0.826 12 A HN 0.373 nan 8.150 nan 0.000 0.447 13 M N -1.068 118.538 119.600 0.010 0.000 2.213 13 M HA -0.114 4.366 4.480 0.000 0.000 0.263 13 M C 2.159 178.537 176.300 0.130 0.000 1.062 13 M CA 1.683 57.012 55.300 0.048 0.000 1.105 13 M CB -1.248 31.421 32.600 0.115 0.000 1.385 13 M HN 0.595 nan 8.290 nan 0.000 0.417 14 R N 0.518 121.079 120.500 0.100 0.000 2.075 14 R HA -0.133 4.207 4.340 0.000 0.000 0.232 14 R C 1.974 178.331 176.300 0.095 0.000 1.126 14 R CA 1.414 57.580 56.100 0.110 0.000 0.963 14 R CB -0.011 30.332 30.300 0.073 0.000 0.858 14 R HN 0.424 nan 8.270 nan 0.000 0.435 15 E N -0.110 120.121 120.200 0.051 0.000 2.085 15 E HA -0.211 4.139 4.350 0.000 0.000 0.194 15 E C 2.137 178.754 176.600 0.028 0.000 0.994 15 E CA 1.061 57.478 56.400 0.028 0.000 0.801 15 E CB 0.034 29.736 29.700 0.004 0.000 0.743 15 E HN 0.302 nan 8.360 nan 0.000 0.453 16 R N 0.598 121.106 120.500 0.013 0.000 2.082 16 R HA -0.090 4.250 4.340 0.000 0.000 0.234 16 R C 2.516 178.921 176.300 0.176 0.000 1.136 16 R CA 1.084 57.177 56.100 -0.012 0.000 0.935 16 R CB -1.159 28.949 30.300 -0.320 0.000 0.842 16 R HN 0.057 nan 8.270 nan 0.000 0.430 17 S N 1.385 117.317 115.700 0.387 0.000 2.389 17 S HA -0.203 4.267 4.470 0.000 0.000 0.229 17 S C 1.777 176.412 174.600 0.058 0.000 1.048 17 S CA 1.426 59.877 58.200 0.419 0.000 1.117 17 S CB -0.257 63.195 63.200 0.420 0.000 1.020 17 S HN 0.319 nan 8.310 nan 0.000 0.430 18 E N 0.886 121.128 120.200 0.070 0.000 2.045 18 E HA -0.232 4.118 4.350 0.000 0.000 0.212 18 E C 2.133 178.706 176.600 -0.046 0.000 1.039 18 E CA 1.427 57.834 56.400 0.010 0.000 0.860 18 E CB -0.800 28.916 29.700 0.025 0.000 0.776 18 E HN 0.452 nan 8.360 nan 0.000 0.467 19 L N 0.339 121.543 121.223 -0.031 0.000 2.010 19 L HA -0.312 4.028 4.340 0.000 0.000 0.219 19 L C 2.369 179.186 176.870 -0.089 0.000 1.077 19 L CA 2.357 57.171 54.840 -0.042 0.000 0.773 19 L CB -0.375 41.670 42.059 -0.022 0.000 0.892 19 L HN 0.166 nan 8.230 nan 0.000 0.436 20 A N -0.338 122.382 122.820 -0.167 0.000 1.835 20 A HA -0.264 4.056 4.320 0.000 0.000 0.215 20 A C 2.407 179.768 177.584 -0.371 0.000 1.199 20 A CA 1.760 53.609 52.037 -0.314 0.000 0.615 20 A CB -0.900 17.740 19.000 -0.599 0.000 0.838 20 A HN 0.496 nan 8.150 nan 0.000 0.444 21 R N 0.358 120.548 120.500 -0.517 0.000 2.153 21 R HA -0.215 4.125 4.340 0.000 0.000 0.252 21 R C 1.980 178.223 176.300 -0.094 0.000 1.158 21 R CA 2.285 58.240 56.100 -0.243 0.000 0.975 21 R CB -0.474 29.768 30.300 -0.096 0.000 0.871 21 R HN 0.651 nan 8.270 nan 0.000 0.450 22 K N -1.212 119.139 120.400 -0.082 0.000 1.984 22 K HA -0.072 4.248 4.320 0.000 0.000 0.209 22 K C 2.151 178.736 176.600 -0.025 0.000 1.046 22 K CA 1.344 57.610 56.287 -0.036 0.000 0.934 22 K CB -0.568 31.915 32.500 -0.027 0.000 0.717 22 K HN 0.354 nan 8.250 nan 0.000 0.438 23 G N 2.508 111.288 108.800 -0.033 0.000 2.513 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 23 G C 1.466 176.373 174.900 0.012 0.000 1.160 23 G CA 1.197 46.292 45.100 -0.008 0.000 0.767 23 G HN 0.109 nan 8.290 nan 0.000 0.571 24 I N 1.960 122.530 120.570 0.001 0.000 2.151 24 I HA -0.251 3.919 4.170 0.000 0.000 0.243 24 I C 3.279 179.414 176.117 0.030 0.000 1.080 24 I CA 1.584 62.901 61.300 0.029 0.000 1.339 24 I CB -1.633 36.386 38.000 0.033 0.000 1.039 24 I HN 0.290 nan 8.210 nan 0.000 0.409 25 A N 2.051 124.882 122.820 0.019 0.000 1.865 25 A HA -0.227 4.093 4.320 0.000 0.000 0.217 25 A C 2.419 180.018 177.584 0.025 0.000 1.191 25 A CA 2.075 54.126 52.037 0.022 0.000 0.623 25 A CB -0.818 18.192 19.000 0.016 0.000 0.826 25 A HN 0.585 nan 8.150 nan 0.000 0.444 26 R N -0.285 120.228 120.500 0.022 0.000 2.328 26 R HA 0.237 4.577 4.340 0.000 0.000 0.207 26 R C 0.828 177.149 176.300 0.036 0.000 1.056 26 R CA 0.751 56.866 56.100 0.025 0.000 1.016 26 R CB -0.554 29.758 30.300 0.019 0.000 0.872 26 R HN 0.404 nan 8.270 nan 0.000 0.471 27 A N 1.606 124.454 122.820 0.046 0.000 2.252 27 A HA 0.369 4.689 4.320 0.000 0.000 0.305 27 A C -0.379 177.239 177.584 0.057 0.000 1.097 27 A CA -0.833 51.243 52.037 0.065 0.000 0.849 27 A CB 0.647 19.703 19.000 0.092 0.000 1.142 27 A HN 0.261 nan 8.150 nan 0.000 0.499 28 K N 0.222 120.662 120.400 0.067 0.000 2.156 28 K HA 0.340 4.660 4.320 0.000 0.000 0.242 28 K C -0.268 176.357 176.600 0.041 0.000 1.033 28 K CA -0.029 56.291 56.287 0.054 0.000 0.878 28 K CB 0.188 32.727 32.500 0.065 0.000 1.057 28 K HN 0.522 nan 8.250 nan 0.000 0.505 29 S N 0.441 116.162 115.700 0.035 0.000 2.525 29 S HA 0.403 4.873 4.470 0.000 0.000 0.290 29 S C -0.621 173.995 174.600 0.027 0.000 1.152 29 S CA -0.905 57.312 58.200 0.029 0.000 1.072 29 S CB 1.359 64.576 63.200 0.029 0.000 1.027 29 S HN 0.297 nan 8.310 nan 0.000 0.500 30 V N 3.189 123.114 119.914 0.019 0.000 2.686 30 V HA 0.604 4.724 4.120 0.000 0.000 0.306 30 V C -0.809 175.311 176.094 0.044 0.000 1.065 30 V CA -0.612 61.702 62.300 0.023 0.000 0.894 30 V CB 1.926 33.733 31.823 -0.026 0.000 1.004 30 V HN 0.668 nan 8.190 nan 0.000 0.424 31 V N 2.865 122.821 119.914 0.072 0.000 2.760 31 V HA 0.952 5.072 4.120 0.000 0.000 0.309 31 V C -0.115 176.033 176.094 0.090 0.000 1.077 31 V CA -0.406 61.942 62.300 0.080 0.000 0.910 31 V CB 2.044 33.906 31.823 0.064 0.000 1.008 31 V HN 1.096 nan 8.190 nan 0.000 0.424 32 A N 4.547 127.402 122.820 0.058 0.000 2.435 32 A HA 1.053 5.373 4.320 0.000 0.000 0.304 32 A C -1.433 176.140 177.584 -0.018 0.000 1.064 32 A CA -0.527 51.462 52.037 -0.079 0.000 0.727 32 A CB 1.847 20.692 19.000 -0.257 0.000 1.284 32 A HN 1.287 nan 8.150 nan 0.000 0.415 33 L N -1.541 119.662 121.223 -0.034 0.000 2.479 33 L HA 0.961 5.301 4.340 0.000 0.000 0.255 33 L C -0.141 176.816 176.870 0.145 0.000 1.026 33 L CA -0.964 53.948 54.840 0.120 0.000 0.842 33 L CB 1.133 43.320 42.059 0.213 0.000 1.444 33 L HN 1.067 nan 8.230 nan 0.000 0.409 34 A N 0.752 123.726 122.820 0.257 0.000 2.320 34 A HA 0.711 5.031 4.320 0.000 0.000 0.287 34 A C -0.872 176.894 177.584 0.304 0.000 1.181 34 A CA -0.168 52.013 52.037 0.241 0.000 0.831 34 A CB -0.207 18.933 19.000 0.234 0.000 1.102 34 A HN 1.066 nan 8.150 nan 0.000 0.513 35 Y N 0.054 120.395 120.300 0.068 0.000 2.698 35 Y HA 0.661 5.211 4.550 0.000 0.000 0.332 35 Y C 1.089 176.998 175.900 0.016 0.000 1.119 35 Y CA -0.424 57.687 58.100 0.018 0.000 1.109 35 Y CB 0.844 39.303 38.460 -0.001 0.000 1.308 35 Y HN 0.688 nan 8.280 nan 0.000 0.499 36 A N 1.094 123.864 122.820 -0.084 0.000 1.881 36 A HA -0.165 4.155 4.320 0.000 0.000 0.219 36 A C 1.936 179.275 177.584 -0.408 0.000 1.215 36 A CA 2.716 54.655 52.037 -0.164 0.000 0.648 36 A CB -1.825 17.193 19.000 0.030 0.000 0.832 36 A HN 1.293 nan 8.150 nan 0.000 0.455 37 G N -2.741 105.550 108.800 -0.850 0.000 2.985 37 G HA2 0.456 4.416 3.960 0.000 0.000 0.209 37 G HA3 0.456 4.416 3.960 0.000 0.000 0.209 37 G C 0.727 175.260 174.900 -0.612 0.000 1.165 37 G CA 0.866 45.623 45.100 -0.571 0.000 0.776 37 G HN 1.541 nan 8.290 nan 0.000 0.541 38 G N -1.269 106.977 108.800 -0.923 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 -1.508 173.280 174.900 -0.187 0.000 1.159 38 G CA 0.068 44.954 45.100 -0.357 0.000 1.146 38 G HN 0.591 nan 8.290 nan 0.000 0.449 39 V N 0.971 120.933 119.914 0.080 0.000 2.656 39 V HA 0.720 4.840 4.120 0.000 0.000 0.307 39 V C -0.586 175.575 176.094 0.112 0.000 1.051 39 V CA -0.566 61.783 62.300 0.081 0.000 0.893 39 V CB 1.574 33.331 31.823 -0.111 0.000 0.999 39 V HN 0.918 nan 8.190 nan 0.000 0.426 40 L N 4.645 125.882 121.223 0.023 0.000 2.295 40 L HA 0.688 5.028 4.340 0.000 0.000 0.285 40 L C -1.285 175.452 176.870 -0.223 0.000 1.035 40 L CA 0.274 55.084 54.840 -0.049 0.000 0.806 40 L CB 0.956 42.961 42.059 -0.091 0.000 1.214 40 L HN 0.471 nan 8.230 nan 0.000 0.426 41 F N 5.011 125.034 119.950 0.122 0.000 2.426 41 F HA 0.654 5.181 4.527 0.000 0.000 0.348 41 F C -0.354 175.488 175.800 0.069 0.000 1.124 41 F CA -0.568 57.497 58.000 0.108 0.000 1.008 41 F CB 1.860 40.959 39.000 0.164 0.000 1.139 41 F HN 0.126 nan 8.300 nan 0.000 0.452 42 V N 2.898 122.942 119.914 0.216 0.000 2.668 42 V HA 0.881 5.001 4.120 0.000 0.000 0.304 42 V C -0.800 175.359 176.094 0.109 0.000 1.071 42 V CA -0.839 61.538 62.300 0.128 0.000 0.894 42 V CB 1.665 33.526 31.823 0.063 0.000 1.008 42 V HN 0.881 nan 8.190 nan 0.000 0.425 43 A N 3.523 126.399 122.820 0.093 0.000 2.520 43 A HA 0.789 5.109 4.320 0.000 0.000 0.298 43 A C -0.541 177.080 177.584 0.062 0.000 1.051 43 A CA -0.757 51.322 52.037 0.070 0.000 0.690 43 A CB 1.427 20.465 19.000 0.064 0.000 1.281 43 A HN 0.969 nan 8.150 nan 0.000 0.402 44 E N 1.049 121.279 120.200 0.050 0.000 2.324 44 E HA 0.390 4.740 4.350 0.000 0.000 0.271 44 E C -0.570 176.063 176.600 0.056 0.000 1.028 44 E CA -0.239 56.188 56.400 0.046 0.000 0.890 44 E CB 0.590 30.312 29.700 0.036 0.000 1.004 44 E HN 0.467 nan 8.360 nan 0.000 0.431 45 N N 4.068 122.800 118.700 0.054 0.000 2.655 45 N HA 0.158 4.898 4.740 0.000 0.000 0.277 45 N C -2.302 173.232 175.510 0.041 0.000 1.177 45 N CA -1.718 51.369 53.050 0.060 0.000 0.882 45 N CB 1.670 40.208 38.487 0.085 0.000 1.481 45 N HN 0.208 nan 8.380 nan 0.000 0.547 46 P HA -0.056 nan 4.420 nan 0.000 0.217 46 P C 0.464 177.770 177.300 0.009 0.000 1.151 46 P CA 0.521 63.631 63.100 0.016 0.000 0.828 46 P CB 0.150 31.856 31.700 0.010 0.000 0.788 47 S N 0.297 115.999 115.700 0.004 0.000 2.566 47 S HA -0.010 4.460 4.470 0.000 0.000 0.280 47 S C 1.507 176.109 174.600 0.003 0.000 1.343 47 S CA -0.229 57.964 58.200 -0.013 0.000 1.036 47 S CB 0.489 63.662 63.200 -0.045 0.000 0.866 47 S HN 0.180 nan 8.310 nan 0.000 0.526 48 R N 1.556 122.053 120.500 -0.004 0.000 2.206 48 R HA 0.177 4.517 4.340 0.000 0.000 0.198 48 R C 1.748 178.057 176.300 0.016 0.000 0.986 48 R CA 0.890 56.995 56.100 0.008 0.000 1.029 48 R CB -0.316 29.986 30.300 0.003 0.000 0.966 48 R HN 0.600 nan 8.270 nan 0.000 0.487 49 S N 0.802 116.502 115.700 -0.001 0.000 2.599 49 S HA 0.255 4.725 4.470 0.000 0.000 0.236 49 S C 0.730 175.343 174.600 0.022 0.000 1.077 49 S CA -0.571 57.635 58.200 0.010 0.000 0.906 49 S CB -0.005 63.188 63.200 -0.012 0.000 0.804 49 S HN 0.085 nan 8.310 nan 0.000 0.497 50 L N 2.960 124.151 121.223 -0.053 0.000 2.433 50 L HA 0.359 4.699 4.340 0.000 0.000 0.284 50 L C -0.267 176.701 176.870 0.163 0.000 1.120 50 L CA -0.095 54.675 54.840 -0.117 0.000 0.879 50 L CB 0.006 41.731 42.059 -0.557 0.000 1.232 50 L HN 0.275 nan 8.230 nan 0.000 0.454 51 Q N 2.717 122.732 119.800 0.358 0.000 2.241 51 Q HA 0.256 4.596 4.340 0.000 0.000 0.254 51 Q C 0.175 176.490 176.000 0.526 0.000 0.917 51 Q CA -0.464 55.553 55.803 0.356 0.000 0.919 51 Q CB 2.035 30.934 28.738 0.269 0.000 1.237 51 Q HN 0.431 nan 8.270 nan 0.000 0.434 52 K N 1.400 122.029 120.400 0.382 0.000 2.358 52 K HA 0.285 4.605 4.320 0.000 0.000 0.197 52 K C -0.132 176.530 176.600 0.104 0.000 1.025 52 K CA 0.315 56.766 56.287 0.273 0.000 1.104 52 K CB 0.652 33.215 32.500 0.105 0.000 0.855 52 K HN 0.450 nan 8.250 nan 0.000 0.531 53 I N 0.057 120.725 120.570 0.162 0.000 2.545 53 I HA 0.231 4.401 4.170 0.000 0.000 0.292 53 I C -0.687 175.534 176.117 0.172 0.000 1.040 53 I CA -0.718 60.621 61.300 0.066 0.000 1.068 53 I CB 2.267 40.295 38.000 0.046 0.000 1.251 53 I HN -0.167 nan 8.210 nan 0.000 0.424 54 S N 3.515 119.248 115.700 0.055 0.000 2.570 54 S HA 0.314 4.784 4.470 0.000 0.000 0.270 54 S C -1.223 173.007 174.600 -0.616 0.000 1.149 54 S CA -0.676 57.488 58.200 -0.059 0.000 0.837 54 S CB 1.757 64.976 63.200 0.031 0.000 1.124 54 S HN 0.679 nan 8.310 nan 0.000 0.465 55 E N 1.779 121.416 120.200 -0.938 0.000 2.383 55 E HA 0.351 4.701 4.350 0.000 0.000 0.264 55 E C 0.048 176.465 176.600 -0.305 0.000 1.050 55 E CA -0.199 55.653 56.400 -0.912 0.000 0.896 55 E CB 0.547 29.913 29.700 -0.555 0.000 0.982 55 E HN 0.618 nan 8.360 nan 0.000 0.424 56 L N 2.641 123.778 121.223 -0.144 0.000 2.675 56 L HA 0.286 4.626 4.340 0.000 0.000 0.178 56 L C -0.035 176.919 176.870 0.141 0.000 1.135 56 L CA -0.201 54.657 54.840 0.030 0.000 0.855 56 L CB 0.294 42.430 42.059 0.128 0.000 1.235 56 L HN 0.555 nan 8.230 nan 0.000 0.499 57 Y N -0.013 120.275 120.300 -0.020 0.000 2.638 57 Y HA 0.188 4.738 4.550 0.000 0.000 0.339 57 Y C 0.549 176.451 175.900 0.002 0.000 1.084 57 Y CA -1.166 56.929 58.100 -0.009 0.000 1.068 57 Y CB 1.194 39.654 38.460 -0.000 0.000 1.294 57 Y HN 0.065 nan 8.280 nan 0.000 0.480 58 D N 0.600 120.788 120.400 -0.354 0.000 3.000 58 D HA -0.266 4.374 4.640 0.000 0.000 0.196 58 D C 0.783 177.072 176.300 -0.018 0.000 1.110 58 D CA 2.096 55.973 54.000 -0.206 0.000 0.873 58 D CB 0.115 40.755 40.800 -0.267 0.000 0.948 58 D HN 0.403 nan 8.370 nan 0.000 0.496 59 R N -0.639 119.898 120.500 0.062 0.000 2.629 59 R HA 0.354 4.694 4.340 0.000 0.000 0.386 59 R C -0.356 176.056 176.300 0.186 0.000 1.071 59 R CA -0.185 55.988 56.100 0.121 0.000 1.104 59 R CB 0.873 31.240 30.300 0.111 0.000 1.370 59 R HN 0.119 nan 8.270 nan 0.000 0.574 60 V N -0.218 119.804 119.914 0.180 0.000 2.623 60 V HA 0.814 4.934 4.120 0.000 0.000 0.304 60 V C -0.665 175.509 176.094 0.134 0.000 1.054 60 V CA -0.657 61.765 62.300 0.203 0.000 0.882 60 V CB 1.919 33.877 31.823 0.225 0.000 1.002 60 V HN 0.341 nan 8.190 nan 0.000 0.424 61 G N 4.579 113.489 108.800 0.183 0.000 2.417 61 G HA2 0.684 4.644 3.960 0.000 0.000 0.334 61 G HA3 0.684 4.644 3.960 0.000 0.000 0.334 61 G C -1.633 173.264 174.900 -0.005 0.000 1.150 61 G CA -0.626 44.472 45.100 -0.002 0.000 0.923 61 G HN 0.828 nan 8.290 nan 0.000 0.485 62 F N 1.372 121.086 119.950 -0.393 0.000 2.507 62 F HA 0.751 5.278 4.527 0.000 0.000 0.325 62 F C -0.196 175.322 175.800 -0.470 0.000 1.116 62 F CA -0.888 56.936 58.000 -0.293 0.000 0.930 62 F CB 2.060 40.961 39.000 -0.166 0.000 1.146 62 F HN 0.718 nan 8.300 nan 0.000 0.447 63 A N 4.473 126.678 122.820 -1.024 0.000 2.459 63 A HA 0.943 5.263 4.320 0.000 0.000 0.296 63 A C -1.741 175.274 177.584 -0.949 0.000 1.039 63 A CA -0.086 51.483 52.037 -0.780 0.000 0.698 63 A CB 1.136 19.926 19.000 -0.350 0.000 1.261 63 A HN 1.582 nan 8.150 nan 0.000 0.405 64 A N 0.649 122.952 122.820 -0.863 0.000 2.587 64 A HA 1.006 5.326 4.320 0.000 0.000 0.293 64 A C -0.432 176.678 177.584 -0.790 0.000 1.087 64 A CA -0.031 51.523 52.037 -0.805 0.000 0.692 64 A CB 1.431 19.925 19.000 -0.843 0.000 1.291 64 A HN 2.554 nan 8.150 nan 0.000 0.407 65 A N -0.254 122.272 122.820 -0.490 0.000 2.401 65 A HA 1.021 5.341 4.320 0.000 0.000 0.310 65 A C 0.309 177.863 177.584 -0.050 0.000 1.075 65 A CA 0.184 52.059 52.037 -0.270 0.000 0.746 65 A CB 1.342 20.279 19.000 -0.106 0.000 1.277 65 A HN 2.849 nan 8.150 nan 0.000 0.425 66 G N 0.416 109.312 108.800 0.160 0.000 2.260 66 G HA2 0.169 4.129 3.960 0.000 0.000 0.250 66 G HA3 0.169 4.129 3.960 0.000 0.000 0.250 66 G C -0.687 174.438 174.900 0.376 0.000 1.340 66 G CA -0.368 44.883 45.100 0.253 0.000 1.056 66 G HN 0.831 nan 8.290 nan 0.000 0.471 67 K N 0.620 121.170 120.400 0.251 0.000 2.378 67 K HA 0.376 4.696 4.320 0.000 0.000 0.288 67 K C 1.238 177.847 176.600 0.014 0.000 1.057 67 K CA -0.240 56.124 56.287 0.128 0.000 0.971 67 K CB 0.140 32.645 32.500 0.009 0.000 0.975 67 K HN 0.424 nan 8.250 nan 0.000 0.475 68 F N 5.624 125.445 119.950 -0.215 0.000 2.027 68 F HA -0.386 4.141 4.527 0.000 0.000 0.297 68 F C 2.122 177.450 175.800 -0.787 0.000 1.129 68 F CA 2.477 60.012 58.000 -0.775 0.000 1.195 68 F CB -0.223 38.560 39.000 -0.362 0.000 0.960 68 F HN 0.786 nan 8.300 nan 0.000 0.485 69 N N 0.371 118.928 118.700 -0.238 0.000 2.334 69 N HA -0.246 4.494 4.740 0.000 0.000 0.187 69 N C 1.323 176.631 175.510 -0.336 0.000 1.016 69 N CA 1.980 54.885 53.050 -0.241 0.000 0.879 69 N CB -0.740 37.710 38.487 -0.062 0.000 0.965 69 N HN 0.605 nan 8.380 nan 0.000 0.438 70 E N 0.052 120.025 120.200 -0.378 0.000 2.075 70 E HA -0.052 4.298 4.350 0.000 0.000 0.190 70 E C 1.791 178.383 176.600 -0.013 0.000 0.969 70 E CA 0.956 57.155 56.400 -0.335 0.000 0.815 70 E CB -0.303 29.038 29.700 -0.599 0.000 0.776 70 E HN 0.573 nan 8.360 nan 0.000 0.457 71 F N 1.346 121.283 119.950 -0.021 0.000 2.367 71 F HA 0.079 4.606 4.527 0.000 0.000 0.298 71 F C 1.642 177.398 175.800 -0.073 0.000 1.094 71 F CA 0.884 58.923 58.000 0.065 0.000 1.409 71 F CB -0.518 38.554 39.000 0.120 0.000 1.064 71 F HN -0.130 nan 8.300 nan 0.000 0.528 72 D N 0.675 120.679 120.400 -0.660 0.000 2.144 72 D HA -0.231 4.409 4.640 0.000 0.000 0.199 72 D C 2.131 178.285 176.300 -0.244 0.000 0.984 72 D CA 1.372 55.037 54.000 -0.558 0.000 0.834 72 D CB -0.414 39.770 40.800 -1.026 0.000 0.955 72 D HN 0.264 nan 8.370 nan 0.000 0.465 73 N N 0.163 118.770 118.700 -0.156 0.000 2.025 73 N HA -0.156 4.584 4.740 0.000 0.000 0.194 73 N C 2.074 177.610 175.510 0.044 0.000 1.044 73 N CA 1.154 54.196 53.050 -0.014 0.000 0.851 73 N CB -0.359 38.178 38.487 0.085 0.000 1.036 73 N HN 0.281 nan 8.380 nan 0.000 0.422 74 L N 0.979 122.292 121.223 0.149 0.000 2.079 74 L HA -0.146 4.194 4.340 0.000 0.000 0.210 74 L C 2.848 179.803 176.870 0.141 0.000 1.081 74 L CA 1.057 56.049 54.840 0.254 0.000 0.752 74 L CB -0.472 41.829 42.059 0.404 0.000 0.896 74 L HN 0.247 nan 8.230 nan 0.000 0.433 75 R N 0.378 120.755 120.500 -0.206 0.000 2.096 75 R HA -0.209 4.131 4.340 0.000 0.000 0.240 75 R C 2.506 178.631 176.300 -0.291 0.000 1.139 75 R CA 1.748 57.429 56.100 -0.699 0.000 0.952 75 R CB -0.100 29.732 30.300 -0.780 0.000 0.854 75 R HN 0.314 nan 8.270 nan 0.000 0.436 76 R N -0.762 119.646 120.500 -0.153 0.000 2.075 76 R HA -0.095 4.245 4.340 0.000 0.000 0.230 76 R C 2.474 178.752 176.300 -0.036 0.000 1.140 76 R CA 1.433 57.487 56.100 -0.078 0.000 0.928 76 R CB -0.913 29.357 30.300 -0.050 0.000 0.834 76 R HN 0.417 nan 8.270 nan 0.000 0.429 77 G N 0.434 109.226 108.800 -0.013 0.000 2.597 77 G HA2 -0.333 3.627 3.960 0.000 0.000 0.222 77 G HA3 -0.333 3.627 3.960 0.000 0.000 0.222 77 G C 1.491 176.375 174.900 -0.027 0.000 1.135 77 G CA 1.349 46.442 45.100 -0.012 0.000 0.759 77 G HN 0.504 nan 8.290 nan 0.000 0.595 78 G N 1.081 109.860 108.800 -0.036 0.000 2.511 78 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 78 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 78 G C 1.783 176.712 174.900 0.048 0.000 1.218 78 G CA 0.934 46.018 45.100 -0.026 0.000 0.788 78 G HN 0.453 nan 8.290 nan 0.000 0.560 79 I N 0.189 120.768 120.570 0.015 0.000 2.194 79 I HA -0.243 3.927 4.170 0.000 0.000 0.246 79 I C 3.034 179.166 176.117 0.025 0.000 1.093 79 I CA 1.093 62.408 61.300 0.025 0.000 1.355 79 I CB -0.309 37.687 38.000 -0.008 0.000 1.046 79 I HN 0.157 nan 8.210 nan 0.000 0.413 80 Q N 0.510 120.323 119.800 0.021 0.000 1.985 80 Q HA -0.257 4.083 4.340 0.000 0.000 0.207 80 Q C 2.225 178.251 176.000 0.044 0.000 0.996 80 Q CA 2.135 57.955 55.803 0.028 0.000 0.851 80 Q CB -0.717 28.039 28.738 0.028 0.000 0.921 80 Q HN 0.488 nan 8.270 nan 0.000 0.418 81 F N 0.849 120.747 119.950 -0.087 0.000 2.095 81 F HA -0.231 4.296 4.527 0.000 0.000 0.298 81 F C 2.084 177.819 175.800 -0.108 0.000 1.104 81 F CA 1.653 59.592 58.000 -0.102 0.000 1.232 81 F CB -0.723 38.185 39.000 -0.152 0.000 0.987 81 F HN 0.087 nan 8.300 nan 0.000 0.475 82 A N 0.512 123.160 122.820 -0.287 0.000 1.834 82 A HA -0.254 4.066 4.320 0.000 0.000 0.216 82 A C 2.159 179.449 177.584 -0.489 0.000 1.203 82 A CA 2.094 53.834 52.037 -0.495 0.000 0.621 82 A CB -1.421 17.459 19.000 -0.200 0.000 0.841 82 A HN 0.496 nan 8.150 nan 0.000 0.446 83 D N -0.732 119.594 120.400 -0.124 0.000 2.157 83 D HA -0.166 4.474 4.640 0.000 0.000 0.191 83 D C 2.061 178.333 176.300 -0.046 0.000 1.004 83 D CA 2.150 56.178 54.000 0.047 0.000 0.854 83 D CB -0.723 40.118 40.800 0.070 0.000 0.936 83 D HN 0.472 nan 8.370 nan 0.000 0.446 84 T N 1.103 115.591 114.554 -0.111 0.000 2.607 84 T HA -0.189 4.161 4.350 0.000 0.000 0.267 84 T C 1.973 176.580 174.700 -0.156 0.000 1.049 84 T CA 0.959 63.007 62.100 -0.086 0.000 1.162 84 T CB -0.094 68.720 68.868 -0.090 0.000 0.863 84 T HN 0.046 nan 8.240 nan 0.000 0.424 85 R N 0.722 121.002 120.500 -0.366 0.000 2.103 85 R HA -0.092 4.248 4.340 0.000 0.000 0.242 85 R C 2.715 178.911 176.300 -0.173 0.000 1.142 85 R CA 1.897 57.791 56.100 -0.344 0.000 0.960 85 R CB -1.221 28.658 30.300 -0.700 0.000 0.858 85 R HN 0.535 nan 8.270 nan 0.000 0.439 86 G N -1.201 107.461 108.800 -0.231 0.000 2.443 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 86 G HA3 -0.280 3.680 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 0.451 45.528 45.100 -0.039 0.000 0.775 86 G HN 0.396 nan 8.290 nan 0.000 0.547 87 Y N 1.743 122.003 120.300 -0.067 0.000 2.314 87 Y HA 0.317 4.867 4.550 0.000 0.000 0.294 87 Y C 2.751 178.566 175.900 -0.141 0.000 1.119 87 Y CA 0.453 58.513 58.100 -0.067 0.000 1.179 87 Y CB -0.353 38.070 38.460 -0.063 0.000 1.025 87 Y HN 0.219 nan 8.280 nan 0.000 0.541 88 A N -0.495 122.140 122.820 -0.308 0.000 1.858 88 A HA -0.137 4.183 4.320 0.000 0.000 0.216 88 A C 1.463 178.629 177.584 -0.696 0.000 1.190 88 A CA 2.156 53.810 52.037 -0.638 0.000 0.617 88 A CB -0.903 17.602 19.000 -0.824 0.000 0.827 88 A HN 0.533 nan 8.150 nan 0.000 0.443 89 Y N -2.075 118.155 120.300 -0.116 0.000 2.893 89 Y HA 0.498 5.048 4.550 0.000 0.000 0.195 89 Y C 0.480 176.351 175.900 -0.048 0.000 0.964 89 Y CA -0.032 58.019 58.100 -0.082 0.000 1.596 89 Y CB 0.023 38.443 38.460 -0.067 0.000 1.247 89 Y HN 0.313 nan 8.280 nan 0.000 0.464 90 D N -2.039 118.468 120.400 0.178 0.000 2.623 90 D HA 0.298 4.938 4.640 0.000 0.000 0.241 90 D C 0.298 176.687 176.300 0.148 0.000 1.241 90 D CA -0.558 53.519 54.000 0.129 0.000 0.788 90 D CB 1.237 42.104 40.800 0.112 0.000 1.413 90 D HN 0.042 nan 8.370 nan 0.000 0.429 91 R N 0.980 121.600 120.500 0.201 0.000 2.133 91 R HA -0.214 4.126 4.340 0.000 0.000 0.245 91 R C 1.518 177.982 176.300 0.273 0.000 1.137 91 R CA 1.208 57.511 56.100 0.338 0.000 0.947 91 R CB -0.358 30.083 30.300 0.235 0.000 0.865 91 R HN 0.306 nan 8.270 nan 0.000 0.437 92 R N 0.899 121.521 120.500 0.205 0.000 2.341 92 R HA -0.089 4.251 4.340 0.000 0.000 0.213 92 R C 0.275 176.697 176.300 0.204 0.000 1.082 92 R CA 1.141 57.399 56.100 0.262 0.000 1.017 92 R CB -0.002 30.450 30.300 0.252 0.000 0.860 92 R HN 0.287 nan 8.270 nan 0.000 0.473 93 D N -1.349 119.121 120.400 0.117 0.000 2.402 93 D HA 0.079 4.719 4.640 0.000 0.000 0.216 93 D C -0.551 175.740 176.300 -0.015 0.000 1.128 93 D CA 0.050 54.073 54.000 0.038 0.000 0.833 93 D CB 0.579 41.380 40.800 0.002 0.000 0.971 93 D HN -0.120 nan 8.370 nan 0.000 0.503 94 V N 1.064 120.967 119.914 -0.019 0.000 2.481 94 V HA 0.350 4.470 4.120 0.000 0.000 0.286 94 V C 1.425 177.549 176.094 0.051 0.000 1.042 94 V CA -0.054 62.188 62.300 -0.096 0.000 0.928 94 V CB 1.751 33.354 31.823 -0.366 0.000 0.986 94 V HN 0.234 nan 8.190 nan 0.000 0.462 95 T N -0.666 113.922 114.554 0.056 0.000 2.958 95 T HA 0.312 4.662 4.350 0.000 0.000 0.256 95 T C 1.466 176.239 174.700 0.122 0.000 0.983 95 T CA 1.142 63.303 62.100 0.102 0.000 0.924 95 T CB 0.653 69.561 68.868 0.066 0.000 1.136 95 T HN 1.470 nan 8.240 nan 0.000 0.506 96 G N 2.457 111.319 108.800 0.104 0.000 2.507 96 G HA2 -0.417 3.543 3.960 0.000 0.000 0.240 96 G HA3 -0.417 3.543 3.960 0.000 0.000 0.240 96 G C 1.293 176.151 174.900 -0.070 0.000 1.119 96 G CA 0.720 45.887 45.100 0.111 0.000 0.664 96 G HN 0.609 nan 8.290 nan 0.000 0.516 97 R N 1.065 121.488 120.500 -0.128 0.000 2.096 97 R HA -0.042 4.298 4.340 0.000 0.000 0.235 97 R C 2.545 178.701 176.300 -0.241 0.000 1.127 97 R CA 2.453 58.311 56.100 -0.404 0.000 0.968 97 R CB -0.544 29.687 30.300 -0.115 0.000 0.861 97 R HN 0.728 nan 8.270 nan 0.000 0.440 98 Q N -0.060 119.696 119.800 -0.073 0.000 1.993 98 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 98 Q C 2.240 178.219 176.000 -0.034 0.000 0.984 98 Q CA 1.652 57.452 55.803 -0.005 0.000 0.837 98 Q CB -0.143 28.671 28.738 0.127 0.000 0.902 98 Q HN 0.181 nan 8.270 nan 0.000 0.423 99 L N 0.424 121.667 121.223 0.033 0.000 2.127 99 L HA -0.210 4.130 4.340 0.000 0.000 0.211 99 L C 2.297 179.164 176.870 -0.006 0.000 1.089 99 L CA 1.654 56.490 54.840 -0.007 0.000 0.757 99 L CB -0.842 41.306 42.059 0.149 0.000 0.899 99 L HN 0.192 nan 8.230 nan 0.000 0.434 100 A N -0.271 122.523 122.820 -0.043 0.000 1.865 100 A HA -0.251 4.069 4.320 0.000 0.000 0.217 100 A C 2.231 179.771 177.584 -0.073 0.000 1.191 100 A CA 1.990 53.986 52.037 -0.068 0.000 0.623 100 A CB -0.699 18.044 19.000 -0.429 0.000 0.826 100 A HN 0.483 nan 8.150 nan 0.000 0.444 101 N N 0.155 118.767 118.700 -0.146 0.000 2.037 101 N HA -0.168 4.572 4.740 0.000 0.000 0.196 101 N C 1.836 177.250 175.510 -0.160 0.000 1.034 101 N CA 1.918 54.886 53.050 -0.135 0.000 0.861 101 N CB -0.625 37.778 38.487 -0.139 0.000 1.039 101 N HN 0.284 nan 8.380 nan 0.000 0.427 102 V N 0.798 120.553 119.914 -0.265 0.000 2.233 102 V HA -0.249 3.871 4.120 0.000 0.000 0.247 102 V C 1.976 177.910 176.094 -0.266 0.000 1.050 102 V CA 1.575 63.634 62.300 -0.402 0.000 1.010 102 V CB -0.946 30.431 31.823 -0.742 0.000 0.637 102 V HN 0.202 nan 8.190 nan 0.000 0.444 103 Y N 0.859 121.085 120.300 -0.123 0.000 2.151 103 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 103 Y C 2.573 178.429 175.900 -0.074 0.000 1.166 103 Y CA 1.372 59.435 58.100 -0.062 0.000 1.163 103 Y CB -1.208 37.256 38.460 0.006 0.000 0.974 103 Y HN 0.193 nan 8.280 nan 0.000 0.511 104 A N -0.525 122.336 122.820 0.069 0.000 1.902 104 A HA -0.286 4.034 4.320 0.000 0.000 0.217 104 A C 2.155 179.716 177.584 -0.037 0.000 1.181 104 A CA 1.949 53.983 52.037 -0.005 0.000 0.623 104 A CB -0.750 18.230 19.000 -0.035 0.000 0.818 104 A HN 0.411 nan 8.150 nan 0.000 0.443 105 Q N -0.477 119.284 119.800 -0.066 0.000 1.993 105 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 105 Q C 2.211 178.171 176.000 -0.066 0.000 0.984 105 Q CA 2.573 58.329 55.803 -0.078 0.000 0.837 105 Q CB -0.892 27.775 28.738 -0.119 0.000 0.902 105 Q HN 0.633 nan 8.270 nan 0.000 0.423 106 T N 0.909 115.416 114.554 -0.078 0.000 2.607 106 T HA -0.172 4.178 4.350 0.000 0.000 0.267 106 T C 1.798 176.459 174.700 -0.065 0.000 1.049 106 T CA 1.613 63.666 62.100 -0.079 0.000 1.162 106 T CB -0.526 68.294 68.868 -0.079 0.000 0.863 106 T HN 0.208 nan 8.240 nan 0.000 0.424 107 L N 0.701 121.907 121.223 -0.029 0.000 2.079 107 L HA -0.070 4.270 4.340 0.000 0.000 0.210 107 L C 3.020 179.909 176.870 0.032 0.000 1.081 107 L CA 1.363 56.194 54.840 -0.014 0.000 0.752 107 L CB -1.151 40.924 42.059 0.026 0.000 0.896 107 L HN 0.409 nan 8.230 nan 0.000 0.433 108 G N -0.468 108.335 108.800 0.006 0.000 2.491 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 108 G C 1.537 176.485 174.900 0.081 0.000 1.180 108 G CA 1.487 46.605 45.100 0.030 0.000 0.774 108 G HN 0.317 nan 8.290 nan 0.000 0.562 109 T N 1.438 116.008 114.554 0.026 0.000 2.652 109 T HA -0.105 4.245 4.350 0.000 0.000 0.267 109 T C 2.384 177.106 174.700 0.036 0.000 1.039 109 T CA 1.229 63.340 62.100 0.019 0.000 1.153 109 T CB -0.259 68.598 68.868 -0.020 0.000 0.863 109 T HN 0.252 nan 8.240 nan 0.000 0.428 110 I N 0.410 120.986 120.570 0.009 0.000 2.113 110 I HA -0.230 3.941 4.170 0.000 0.000 0.242 110 I C 2.122 178.306 176.117 0.111 0.000 1.064 110 I CA 1.617 62.923 61.300 0.010 0.000 1.320 110 I CB -0.459 37.466 38.000 -0.125 0.000 1.028 110 I HN 0.128 nan 8.210 nan 0.000 0.406 111 F N 1.207 121.174 119.950 0.028 0.000 2.411 111 F HA -0.238 4.289 4.527 0.000 0.000 0.299 111 F C 2.105 177.937 175.800 0.052 0.000 1.077 111 F CA 1.768 59.812 58.000 0.074 0.000 1.439 111 F CB -0.237 38.815 39.000 0.086 0.000 1.085 111 F HN 0.050 nan 8.300 nan 0.000 0.564 112 T N -1.911 112.675 114.554 0.054 0.000 3.087 112 T HA 0.035 4.385 4.350 0.000 0.000 0.237 112 T C 1.499 176.181 174.700 -0.031 0.000 0.990 112 T CA 0.556 62.648 62.100 -0.013 0.000 1.160 112 T CB -0.034 68.861 68.868 0.046 0.000 0.923 112 T HN -0.031 nan 8.240 nan 0.000 0.442 113 E N 1.280 121.478 120.200 -0.003 0.000 2.033 113 E HA 0.106 4.456 4.350 0.000 0.000 0.189 113 E C 0.864 177.463 176.600 -0.003 0.000 0.979 113 E CA 0.622 57.018 56.400 -0.005 0.000 0.802 113 E CB -0.033 29.668 29.700 -0.000 0.000 0.763 113 E HN 0.340 nan 8.360 nan 0.000 0.449 114 Q N 0.080 119.887 119.800 0.013 0.000 2.395 114 Q HA 0.087 4.427 4.340 0.000 0.000 0.271 114 Q C 1.005 177.014 176.000 0.016 0.000 1.026 114 Q CA 0.486 56.310 55.803 0.036 0.000 0.900 114 Q CB 1.044 29.835 28.738 0.089 0.000 1.266 114 Q HN 0.229 nan 8.270 nan 0.000 0.430 115 A N 3.571 126.403 122.820 0.020 0.000 1.841 115 A HA -0.143 4.177 4.320 0.000 0.000 0.216 115 A C 0.991 178.571 177.584 -0.006 0.000 1.199 115 A CA 1.521 53.558 52.037 0.000 0.000 0.621 115 A CB -0.011 18.992 19.000 0.006 0.000 0.835 115 A HN 0.557 nan 8.150 nan 0.000 0.445 116 K N 0.907 121.323 120.400 0.027 0.000 2.235 116 K HA 0.357 4.677 4.320 0.000 0.000 0.266 116 K C -3.080 173.584 176.600 0.107 0.000 0.980 116 K CA -2.339 53.968 56.287 0.033 0.000 0.849 116 K CB 1.490 34.004 32.500 0.025 0.000 1.098 116 K HN 0.129 nan 8.250 nan 0.000 0.445 117 P HA 0.064 nan 4.420 nan 0.000 0.274 117 P C -0.622 176.893 177.300 0.357 0.000 1.231 117 P CA -0.280 62.984 63.100 0.272 0.000 0.790 117 P CB 0.277 32.183 31.700 0.342 0.000 0.951 118 Y N 0.606 121.015 120.300 0.181 0.000 2.717 118 Y HA -0.032 4.518 4.550 0.000 0.000 0.330 118 Y C 1.433 177.422 175.900 0.148 0.000 1.217 118 Y CA 0.454 58.645 58.100 0.150 0.000 1.506 118 Y CB -0.176 38.380 38.460 0.160 0.000 1.268 118 Y HN 0.386 nan 8.280 nan 0.000 0.561 119 E N 3.326 123.617 120.200 0.151 0.000 2.028 119 E HA 0.360 4.710 4.350 0.000 0.000 0.275 119 E C -0.864 175.829 176.600 0.156 0.000 1.171 119 E CA -0.325 56.135 56.400 0.100 0.000 1.186 119 E CB 0.002 29.723 29.700 0.034 0.000 1.256 119 E HN 0.407 nan 8.360 nan 0.000 0.474 120 V N -1.510 118.538 119.914 0.223 0.000 3.206 120 V HA 0.616 4.736 4.120 0.000 0.000 0.305 120 V C -0.822 175.374 176.094 0.170 0.000 1.257 120 V CA -1.122 61.306 62.300 0.214 0.000 1.057 120 V CB 2.420 34.419 31.823 0.292 0.000 1.075 120 V HN 0.287 nan 8.190 nan 0.000 0.443 121 E N 0.615 120.855 120.200 0.066 0.000 2.308 121 E HA 0.731 5.081 4.350 0.000 0.000 0.275 121 E C -2.148 174.380 176.600 -0.120 0.000 0.890 121 E CA -0.628 55.777 56.400 0.008 0.000 0.754 121 E CB 2.258 31.972 29.700 0.024 0.000 1.207 121 E HN 0.723 nan 8.360 nan 0.000 0.426 122 L N 2.244 123.371 121.223 -0.159 0.000 2.301 122 L HA 0.674 5.014 4.340 0.000 0.000 0.264 122 L C -1.110 175.603 176.870 -0.261 0.000 1.016 122 L CA -0.768 53.876 54.840 -0.326 0.000 0.821 122 L CB 2.053 43.879 42.059 -0.388 0.000 1.346 122 L HN 0.702 nan 8.230 nan 0.000 0.429 123 C N 1.744 120.829 119.300 -0.359 0.000 2.607 123 C HA 0.811 5.271 4.460 0.000 0.000 0.350 123 C C -1.105 173.833 174.990 -0.088 0.000 1.101 123 C CA -0.510 58.425 59.018 -0.137 0.000 1.282 123 C CB 0.471 28.190 27.740 -0.035 0.000 1.825 123 C HN 0.493 nan 8.230 nan 0.000 0.460 124 V N 5.279 125.253 119.914 0.100 0.000 2.435 124 V HA 0.878 4.998 4.120 0.000 0.000 0.290 124 V C 0.511 176.814 176.094 0.348 0.000 1.030 124 V CA -0.027 62.410 62.300 0.229 0.000 0.881 124 V CB 1.451 33.433 31.823 0.264 0.000 0.983 124 V HN 1.214 nan 8.190 nan 0.000 0.445 125 A N 3.745 126.789 122.820 0.373 0.000 2.359 125 A HA 0.782 5.102 4.320 0.000 0.000 0.303 125 A C -0.691 177.081 177.584 0.314 0.000 1.066 125 A CA -0.574 51.669 52.037 0.344 0.000 0.730 125 A CB 1.447 20.680 19.000 0.388 0.000 1.211 125 A HN 0.844 nan 8.150 nan 0.000 0.439 126 E N 1.324 121.681 120.200 0.261 0.000 2.227 126 E HA 0.641 4.991 4.350 0.000 0.000 0.268 126 E C -1.862 174.847 176.600 0.180 0.000 0.907 126 E CA -0.632 55.910 56.400 0.236 0.000 0.786 126 E CB 2.182 32.033 29.700 0.252 0.000 1.191 126 E HN 0.621 nan 8.360 nan 0.000 0.411 127 V N 3.476 123.500 119.914 0.184 0.000 2.569 127 V HA 0.619 4.739 4.120 0.000 0.000 0.301 127 V C -0.361 175.840 176.094 0.178 0.000 1.044 127 V CA -0.137 62.250 62.300 0.145 0.000 0.874 127 V CB 1.130 33.025 31.823 0.120 0.000 1.002 127 V HN 0.988 nan 8.190 nan 0.000 0.424 128 A N 5.694 128.607 122.820 0.156 0.000 2.655 128 A HA -0.011 4.309 4.320 0.000 0.000 0.226 128 A C 0.451 178.208 177.584 0.288 0.000 1.081 128 A CA 0.781 52.929 52.037 0.186 0.000 0.802 128 A CB -0.453 18.602 19.000 0.091 0.000 0.973 128 A HN 1.025 nan 8.150 nan 0.000 0.501 129 H N -0.085 119.043 119.070 0.097 0.000 2.822 129 H HA 0.030 4.586 4.556 0.000 0.000 0.373 129 H C 1.024 176.447 175.328 0.158 0.000 1.223 129 H CA 0.175 56.298 56.048 0.124 0.000 1.436 129 H CB 0.186 30.013 29.762 0.108 0.000 1.439 129 H HN 0.794 nan 8.280 nan 0.000 0.618 130 Y N 1.813 122.203 120.300 0.149 0.000 1.911 130 Y HA -0.317 4.233 4.550 0.000 0.000 0.244 130 Y C 2.299 178.244 175.900 0.075 0.000 1.139 130 Y CA 2.041 60.193 58.100 0.086 0.000 1.070 130 Y CB -1.017 37.478 38.460 0.059 0.000 0.919 130 Y HN 0.760 nan 8.280 nan 0.000 0.497 131 G N 0.149 108.844 108.800 -0.176 0.000 2.511 131 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 131 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 131 G C 0.561 175.392 174.900 -0.115 0.000 1.218 131 G CA 0.573 45.503 45.100 -0.284 0.000 0.788 131 G HN 0.569 nan 8.290 nan 0.000 0.560 132 E N 1.343 121.526 120.200 -0.027 0.000 2.641 132 E HA 0.032 4.382 4.350 0.000 0.000 0.272 132 E C -0.496 176.100 176.600 -0.007 0.000 0.990 132 E CA 0.822 57.212 56.400 -0.016 0.000 0.971 132 E CB 0.191 29.881 29.700 -0.017 0.000 0.967 132 E HN 0.292 nan 8.360 nan 0.000 0.464 133 T N 2.094 116.639 114.554 -0.015 0.000 2.809 133 T HA 0.624 4.974 4.350 0.000 0.000 0.284 133 T C -0.636 174.062 174.700 -0.004 0.000 0.992 133 T CA -1.037 61.058 62.100 -0.007 0.000 0.957 133 T CB 1.707 70.566 68.868 -0.017 0.000 0.942 133 T HN 0.426 nan 8.240 nan 0.000 0.439 134 K N 1.123 121.527 120.400 0.006 0.000 2.551 134 K HA 0.464 4.784 4.320 0.000 0.000 0.269 134 K C -0.975 175.633 176.600 0.014 0.000 0.949 134 K CA -0.843 55.448 56.287 0.007 0.000 0.849 134 K CB 1.753 34.256 32.500 0.005 0.000 1.411 134 K HN 0.382 nan 8.250 nan 0.000 0.432 135 R N 3.427 123.934 120.500 0.012 0.000 2.399 135 R HA 0.169 4.509 4.340 0.000 0.000 0.324 135 R C -2.061 174.250 176.300 0.017 0.000 1.030 135 R CA -1.327 54.782 56.100 0.016 0.000 0.984 135 R CB -0.045 30.262 30.300 0.012 0.000 0.961 135 R HN 0.535 nan 8.270 nan 0.000 0.433 136 P HA -0.012 nan 4.420 nan 0.000 0.264 136 P C -0.578 176.722 177.300 -0.000 0.000 1.183 136 P CA 0.308 63.425 63.100 0.027 0.000 0.763 136 P CB 0.642 32.354 31.700 0.019 0.000 0.807 137 E N 2.321 122.518 120.200 -0.004 0.000 2.183 137 E HA 0.503 4.853 4.350 0.000 0.000 0.271 137 E C -0.946 175.560 176.600 -0.156 0.000 0.919 137 E CA -0.732 55.599 56.400 -0.116 0.000 0.781 137 E CB 0.869 30.503 29.700 -0.111 0.000 1.140 137 E HN 0.377 nan 8.360 nan 0.000 0.402 138 L N 4.195 125.227 121.223 -0.318 0.000 2.365 138 L HA 0.504 4.844 4.340 0.000 0.000 0.273 138 L C -1.258 175.343 176.870 -0.449 0.000 1.000 138 L CA -0.986 53.711 54.840 -0.239 0.000 0.819 138 L CB 1.155 43.126 42.059 -0.147 0.000 1.284 138 L HN 0.613 nan 8.230 nan 0.000 0.418 139 Y N 1.340 121.642 120.300 0.002 0.000 2.425 139 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 139 Y C -0.147 175.731 175.900 -0.036 0.000 0.969 139 Y CA -0.698 57.394 58.100 -0.014 0.000 1.052 139 Y CB 2.158 40.629 38.460 0.018 0.000 1.215 139 Y HN 0.436 nan 8.280 nan 0.000 0.451 140 R N 3.343 123.897 120.500 0.089 0.000 2.310 140 R HA 0.655 4.995 4.340 0.000 0.000 0.324 140 R C -1.850 174.451 176.300 0.001 0.000 0.955 140 R CA -0.687 55.418 56.100 0.008 0.000 0.830 140 R CB 0.511 30.787 30.300 -0.041 0.000 1.154 140 R HN 0.655 nan 8.270 nan 0.000 0.458 141 I N 3.751 124.306 120.570 -0.025 0.000 2.362 141 I HA 0.233 4.403 4.170 0.000 0.000 0.289 141 I C 0.701 176.779 176.117 -0.065 0.000 0.994 141 I CA -0.353 60.924 61.300 -0.038 0.000 1.158 141 I CB 1.840 39.831 38.000 -0.015 0.000 1.315 141 I HN 0.592 nan 8.210 nan 0.000 0.451 142 T N 1.684 116.171 114.554 -0.111 0.000 2.862 142 T HA 0.298 4.648 4.350 0.000 0.000 0.276 142 T C 1.253 175.850 174.700 -0.172 0.000 0.974 142 T CA -0.323 61.683 62.100 -0.155 0.000 0.966 142 T CB 0.589 69.268 68.868 -0.314 0.000 1.072 142 T HN 0.595 nan 8.240 nan 0.000 0.538 143 Y N 0.455 120.719 120.300 -0.061 0.000 2.256 143 Y HA -0.050 4.500 4.550 0.000 0.000 0.288 143 Y C 1.860 177.661 175.900 -0.166 0.000 1.155 143 Y CA 1.466 59.551 58.100 -0.025 0.000 1.203 143 Y CB -0.859 37.629 38.460 0.046 0.000 0.980 143 Y HN 0.690 nan 8.280 nan 0.000 0.530 144 D N -0.519 119.306 120.400 -0.959 0.000 2.340 144 D HA 0.128 4.768 4.640 0.000 0.000 0.220 144 D C 1.736 177.701 176.300 -0.559 0.000 1.039 144 D CA 0.811 54.109 54.000 -1.169 0.000 0.866 144 D CB 0.147 40.037 40.800 -1.516 0.000 0.913 144 D HN 0.602 nan 8.370 nan 0.000 0.523 145 G N 0.159 108.753 108.800 -0.343 0.000 2.213 145 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 145 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 145 G C 0.386 175.184 174.900 -0.170 0.000 0.992 145 G CA 0.154 45.146 45.100 -0.180 0.000 0.632 145 G HN 0.400 nan 8.290 nan 0.000 0.511 146 S N 0.651 116.208 115.700 -0.239 0.000 2.563 146 S HA 0.506 4.976 4.470 0.000 0.000 0.284 146 S C 0.114 174.641 174.600 -0.122 0.000 1.331 146 S CA 0.530 58.624 58.200 -0.178 0.000 1.047 146 S CB 1.256 64.328 63.200 -0.212 0.000 0.859 146 S HN 0.721 nan 8.310 nan 0.000 0.514 147 I N 1.650 122.174 120.570 -0.076 0.000 2.607 147 I HA 0.663 4.833 4.170 0.000 0.000 0.290 147 I C -0.940 175.173 176.117 -0.006 0.000 1.129 147 I CA -0.509 60.774 61.300 -0.028 0.000 1.042 147 I CB 1.286 39.280 38.000 -0.010 0.000 1.242 147 I HN 0.722 nan 8.210 nan 0.000 0.421 148 A N 6.111 128.937 122.820 0.011 0.000 2.539 148 A HA 0.724 5.044 4.320 0.000 0.000 0.296 148 A C -1.609 175.978 177.584 0.004 0.000 1.073 148 A CA -0.631 51.403 52.037 -0.004 0.000 0.700 148 A CB 1.604 20.570 19.000 -0.056 0.000 1.296 148 A HN 0.667 nan 8.150 nan 0.000 0.405 149 D N 1.528 121.893 120.400 -0.058 0.000 2.425 149 D HA 0.475 5.115 4.640 0.000 0.000 0.240 149 D C -0.702 175.444 176.300 -0.256 0.000 1.080 149 D CA -0.294 53.579 54.000 -0.211 0.000 0.836 149 D CB 1.439 42.004 40.800 -0.391 0.000 1.125 149 D HN 0.279 nan 8.370 nan 0.000 0.525 150 E N 2.400 122.431 120.200 -0.281 0.000 2.313 150 E HA 0.230 4.580 4.350 0.000 0.000 0.276 150 E C -1.470 174.931 176.600 -0.330 0.000 1.031 150 E CA -1.701 54.502 56.400 -0.328 0.000 0.857 150 E CB 1.563 31.030 29.700 -0.389 0.000 1.040 150 E HN 0.301 nan 8.360 nan 0.000 0.408 151 P HA 0.020 nan 4.420 nan 0.000 0.245 151 P C 0.048 177.209 177.300 -0.231 0.000 1.203 151 P CA 1.129 64.025 63.100 -0.341 0.000 0.792 151 P CB 0.449 31.875 31.700 -0.455 0.000 0.997 152 H N -1.519 117.391 119.070 -0.267 0.000 2.258 152 H HA 0.295 4.851 4.556 0.000 0.000 0.250 152 H C 0.173 175.373 175.328 -0.213 0.000 0.908 152 H CA -0.104 55.756 56.048 -0.314 0.000 1.096 152 H CB 0.554 29.978 29.762 -0.563 0.000 1.422 152 H HN 0.044 nan 8.280 nan 0.000 0.469 153 F N -0.612 119.208 119.950 -0.217 0.000 2.703 153 F HA 0.603 5.130 4.527 0.000 0.000 0.308 153 F C -2.116 173.613 175.800 -0.118 0.000 1.126 153 F CA -1.352 56.550 58.000 -0.165 0.000 0.959 153 F CB 1.131 40.014 39.000 -0.195 0.000 1.297 153 F HN -0.310 nan 8.300 nan 0.000 0.441 154 V N 2.640 122.583 119.914 0.049 0.000 2.588 154 V HA 0.769 4.889 4.120 0.000 0.000 0.304 154 V C -0.856 175.293 176.094 0.092 0.000 1.042 154 V CA -0.843 61.447 62.300 -0.016 0.000 0.877 154 V CB 1.728 33.523 31.823 -0.046 0.000 0.996 154 V HN 0.830 nan 8.190 nan 0.000 0.425 155 V N 5.781 125.742 119.914 0.078 0.000 2.680 155 V HA 0.769 4.889 4.120 0.000 0.000 0.309 155 V C -0.243 175.871 176.094 0.034 0.000 1.052 155 V CA -0.471 61.878 62.300 0.082 0.000 0.908 155 V CB 1.759 33.655 31.823 0.121 0.000 1.001 155 V HN 0.987 nan 8.190 nan 0.000 0.431 156 M N 2.046 121.660 119.600 0.024 0.000 2.562 156 M HA 0.815 5.295 4.480 0.000 0.000 0.281 156 M C -0.283 176.021 176.300 0.008 0.000 1.195 156 M CA -0.283 55.022 55.300 0.008 0.000 0.888 156 M CB 2.168 34.756 32.600 -0.020 0.000 1.731 156 M HN 1.361 nan 8.290 nan 0.000 0.493 157 G N 0.589 109.399 108.800 0.016 0.000 2.862 157 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 157 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 157 G C 0.184 175.101 174.900 0.029 0.000 1.134 157 G CA 0.066 45.179 45.100 0.022 0.000 0.791 157 G HN 2.727 nan 8.290 nan 0.000 0.592 158 G N 0.679 109.498 108.800 0.032 0.000 2.569 158 G HA2 0.202 4.162 3.960 0.000 0.000 0.259 158 G HA3 0.202 4.162 3.960 0.000 0.000 0.259 158 G C 0.324 175.241 174.900 0.029 0.000 1.263 158 G CA 0.697 45.814 45.100 0.030 0.000 0.928 158 G HN 2.175 nan 8.290 nan 0.000 0.572 159 T N 1.021 115.591 114.554 0.027 0.000 2.728 159 T HA 0.514 4.864 4.350 0.000 0.000 0.296 159 T C 1.728 176.446 174.700 0.030 0.000 0.940 159 T CA 0.736 62.852 62.100 0.027 0.000 1.013 159 T CB 1.203 70.085 68.868 0.023 0.000 0.912 159 T HN 1.187 nan 8.240 nan 0.000 0.484 160 T N 1.050 115.625 114.554 0.034 0.000 2.939 160 T HA -0.020 4.330 4.350 0.000 0.000 0.254 160 T C 1.627 176.353 174.700 0.044 0.000 1.041 160 T CA 0.263 62.388 62.100 0.042 0.000 1.142 160 T CB -0.232 68.663 68.868 0.045 0.000 0.874 160 T HN 0.410 nan 8.240 nan 0.000 0.452 161 E N 2.787 123.011 120.200 0.039 0.000 2.149 161 E HA -0.143 4.207 4.350 0.000 0.000 0.215 161 E C -0.258 176.363 176.600 0.035 0.000 1.055 161 E CA 2.372 58.794 56.400 0.037 0.000 0.870 161 E CB -1.629 28.089 29.700 0.029 0.000 0.764 161 E HN 0.526 nan 8.360 nan 0.000 0.463 162 P HA -0.061 nan 4.420 nan 0.000 0.217 162 P C 1.507 178.816 177.300 0.016 0.000 1.154 162 P CA 1.245 64.357 63.100 0.019 0.000 0.841 162 P CB -0.002 31.707 31.700 0.015 0.000 0.788 163 I N 0.200 120.782 120.570 0.021 0.000 2.226 163 I HA -0.201 3.969 4.170 0.000 0.000 0.245 163 I C 2.675 178.804 176.117 0.020 0.000 1.100 163 I CA 1.509 62.818 61.300 0.015 0.000 1.374 163 I CB -0.994 37.021 38.000 0.025 0.000 1.057 163 I HN -0.097 nan 8.210 nan 0.000 0.413 164 A N 0.802 123.660 122.820 0.063 0.000 1.877 164 A HA -0.265 4.055 4.320 0.000 0.000 0.216 164 A C 2.187 179.828 177.584 0.094 0.000 1.186 164 A CA 2.151 54.269 52.037 0.136 0.000 0.620 164 A CB -1.092 18.002 19.000 0.156 0.000 0.822 164 A HN 0.549 nan 8.150 nan 0.000 0.443 165 N N 0.007 118.741 118.700 0.057 0.000 2.084 165 N HA -0.158 4.582 4.740 0.000 0.000 0.190 165 N C 1.974 177.482 175.510 -0.004 0.000 1.030 165 N CA 1.243 54.315 53.050 0.037 0.000 0.849 165 N CB -0.233 38.272 38.487 0.029 0.000 1.012 165 N HN 0.383 nan 8.380 nan 0.000 0.423 166 A N 1.370 124.175 122.820 -0.024 0.000 1.917 166 A HA -0.152 4.168 4.320 0.000 0.000 0.219 166 A C 2.229 179.751 177.584 -0.104 0.000 1.182 166 A CA 1.156 53.163 52.037 -0.050 0.000 0.633 166 A CB -0.739 18.234 19.000 -0.045 0.000 0.819 166 A HN 0.366 nan 8.150 nan 0.000 0.448 167 L N -0.992 120.115 121.223 -0.193 0.000 2.109 167 L HA -0.128 4.212 4.340 0.000 0.000 0.207 167 L C 2.410 179.045 176.870 -0.392 0.000 1.086 167 L CA 1.209 55.787 54.840 -0.438 0.000 0.760 167 L CB -0.364 41.141 42.059 -0.924 0.000 0.910 167 L HN 0.329 nan 8.230 nan 0.000 0.437 168 K N 0.085 120.396 120.400 -0.149 0.000 2.293 168 K HA -0.236 4.084 4.320 0.000 0.000 0.204 168 K C 1.556 178.183 176.600 0.045 0.000 1.045 168 K CA 1.573 57.903 56.287 0.072 0.000 0.933 168 K CB -0.010 32.569 32.500 0.131 0.000 0.736 168 K HN 0.507 nan 8.250 nan 0.000 0.463 169 E N -0.704 119.490 120.200 -0.010 0.000 2.279 169 E HA -0.039 4.311 4.350 0.000 0.000 0.199 169 E C 1.815 178.403 176.600 -0.020 0.000 0.893 169 E CA 0.566 56.967 56.400 0.000 0.000 0.978 169 E CB 0.198 29.895 29.700 -0.005 0.000 0.964 169 E HN 0.174 nan 8.360 nan 0.000 0.486 170 S N 0.557 116.225 115.700 -0.054 0.000 2.507 170 S HA -0.148 4.322 4.470 0.000 0.000 0.235 170 S C 0.662 175.220 174.600 -0.069 0.000 0.988 170 S CA 0.029 58.189 58.200 -0.066 0.000 0.944 170 S CB -0.497 62.657 63.200 -0.077 0.000 0.762 170 S HN 0.284 nan 8.310 nan 0.000 0.526 171 Y N 3.393 123.572 120.300 -0.203 0.000 2.754 171 Y HA 0.383 4.933 4.550 0.000 0.000 0.349 171 Y C 0.388 176.207 175.900 -0.134 0.000 1.179 171 Y CA -1.001 56.976 58.100 -0.205 0.000 1.538 171 Y CB -0.538 37.772 38.460 -0.250 0.000 1.200 171 Y HN 0.309 nan 8.280 nan 0.000 0.522 172 A N 7.012 129.481 122.820 -0.586 0.000 2.343 172 A HA 0.163 4.483 4.320 0.000 0.000 0.305 172 A C 1.494 178.558 177.584 -0.867 0.000 1.308 172 A CA -0.395 51.320 52.037 -0.536 0.000 0.949 172 A CB -0.049 18.780 19.000 -0.284 0.000 1.148 172 A HN 0.923 nan 8.150 nan 0.000 0.545 173 E N 2.349 122.069 120.200 -0.799 0.000 2.086 173 E HA -0.252 4.098 4.350 0.000 0.000 0.205 173 E C 0.305 176.698 176.600 -0.345 0.000 1.027 173 E CA 1.865 57.886 56.400 -0.633 0.000 0.830 173 E CB 0.132 29.689 29.700 -0.238 0.000 0.751 173 E HN 0.779 nan 8.360 nan 0.000 0.456 174 N N -0.373 118.195 118.700 -0.221 0.000 2.761 174 N HA 0.243 4.983 4.740 0.000 0.000 0.317 174 N C -1.077 174.389 175.510 -0.073 0.000 1.546 174 N CA 0.241 53.228 53.050 -0.105 0.000 1.015 174 N CB 0.634 39.084 38.487 -0.062 0.000 1.343 174 N HN 0.188 nan 8.380 nan 0.000 0.504 175 A N -0.060 122.706 122.820 -0.090 0.000 2.429 175 A HA 0.338 4.658 4.320 0.000 0.000 0.242 175 A C 0.704 178.338 177.584 0.084 0.000 1.088 175 A CA -0.196 51.818 52.037 -0.038 0.000 0.784 175 A CB 0.161 19.116 19.000 -0.074 0.000 1.038 175 A HN 0.427 nan 8.150 nan 0.000 0.501 176 S N -0.182 115.544 115.700 0.044 0.000 2.632 176 S HA 0.299 4.769 4.470 0.000 0.000 0.271 176 S C 1.216 175.806 174.600 -0.015 0.000 1.260 176 S CA -0.284 57.963 58.200 0.078 0.000 1.010 176 S CB 0.497 63.710 63.200 0.022 0.000 0.965 176 S HN 1.038 nan 8.310 nan 0.000 0.534 177 L N 3.893 125.071 121.223 -0.076 0.000 1.963 177 L HA -0.084 4.256 4.340 0.000 0.000 0.220 177 L C 2.795 179.502 176.870 -0.270 0.000 1.076 177 L CA 2.969 57.549 54.840 -0.433 0.000 0.772 177 L CB -1.628 40.283 42.059 -0.246 0.000 0.892 177 L HN 0.995 nan 8.230 nan 0.000 0.435 178 T N -1.860 112.612 114.554 -0.136 0.000 2.759 178 T HA -0.203 4.147 4.350 0.000 0.000 0.269 178 T C 1.505 176.150 174.700 -0.092 0.000 1.042 178 T CA 1.958 63.999 62.100 -0.098 0.000 1.140 178 T CB -0.410 68.424 68.868 -0.058 0.000 0.864 178 T HN 0.535 nan 8.240 nan 0.000 0.455 179 D N 0.681 121.030 120.400 -0.084 0.000 2.097 179 D HA 0.118 4.758 4.640 0.000 0.000 0.197 179 D C 2.428 178.674 176.300 -0.092 0.000 0.984 179 D CA 1.292 55.247 54.000 -0.075 0.000 0.826 179 D CB -0.397 40.367 40.800 -0.060 0.000 0.973 179 D HN 0.512 nan 8.370 nan 0.000 0.460 180 A N 0.317 123.065 122.820 -0.119 0.000 1.898 180 A HA -0.090 4.230 4.320 0.000 0.000 0.216 180 A C 2.017 179.533 177.584 -0.113 0.000 1.181 180 A CA 0.843 52.810 52.037 -0.115 0.000 0.620 180 A CB -0.731 18.188 19.000 -0.136 0.000 0.819 180 A HN 0.243 nan 8.150 nan 0.000 0.442 181 L N 0.017 121.154 121.223 -0.143 0.000 1.989 181 L HA -0.172 4.168 4.340 0.000 0.000 0.211 181 L C 2.380 179.208 176.870 -0.070 0.000 1.071 181 L CA 2.679 57.457 54.840 -0.104 0.000 0.749 181 L CB -0.838 41.156 42.059 -0.109 0.000 0.890 181 L HN 0.433 nan 8.230 nan 0.000 0.431 182 R N -0.168 120.291 120.500 -0.068 0.000 2.136 182 R HA -0.227 4.113 4.340 0.000 0.000 0.242 182 R C 2.176 178.445 176.300 -0.052 0.000 1.131 182 R CA 2.534 58.602 56.100 -0.054 0.000 0.937 182 R CB -0.716 29.552 30.300 -0.054 0.000 0.863 182 R HN 0.459 nan 8.270 nan 0.000 0.435 183 I N 0.617 121.151 120.570 -0.061 0.000 2.151 183 I HA -0.278 3.892 4.170 0.000 0.000 0.243 183 I C 2.381 178.464 176.117 -0.057 0.000 1.080 183 I CA 1.828 63.090 61.300 -0.062 0.000 1.339 183 I CB -1.760 36.197 38.000 -0.072 0.000 1.039 183 I HN 0.411 nan 8.210 nan 0.000 0.409 184 A N 0.843 123.633 122.820 -0.050 0.000 1.835 184 A HA -0.159 4.161 4.320 0.000 0.000 0.215 184 A C 2.521 180.088 177.584 -0.028 0.000 1.199 184 A CA 2.347 54.362 52.037 -0.037 0.000 0.615 184 A CB -1.156 17.828 19.000 -0.027 0.000 0.838 184 A HN 0.232 nan 8.150 nan 0.000 0.444 185 V N 0.123 120.022 119.914 -0.025 0.000 2.324 185 V HA -0.299 3.821 4.120 0.000 0.000 0.250 185 V C 3.033 179.117 176.094 -0.017 0.000 1.060 185 V CA 2.208 64.499 62.300 -0.016 0.000 1.042 185 V CB -1.536 30.278 31.823 -0.016 0.000 0.650 185 V HN 0.645 nan 8.190 nan 0.000 0.450 186 A N 0.159 122.963 122.820 -0.025 0.000 1.877 186 A HA -0.100 4.220 4.320 0.000 0.000 0.216 186 A C 2.441 180.009 177.584 -0.026 0.000 1.186 186 A CA 2.133 54.155 52.037 -0.025 0.000 0.620 186 A CB -0.922 18.060 19.000 -0.030 0.000 0.822 186 A HN 0.616 nan 8.150 nan 0.000 0.443 187 A N -0.758 122.040 122.820 -0.037 0.000 2.024 187 A HA -0.046 4.274 4.320 0.000 0.000 0.220 187 A C 2.187 179.757 177.584 -0.024 0.000 1.164 187 A CA 1.515 53.526 52.037 -0.043 0.000 0.643 187 A CB -0.497 18.459 19.000 -0.075 0.000 0.806 187 A HN 0.545 nan 8.150 nan 0.000 0.451 188 L N -1.137 120.078 121.223 -0.014 0.000 2.068 188 L HA -0.073 4.267 4.340 0.000 0.000 0.204 188 L C 2.675 179.546 176.870 0.002 0.000 1.076 188 L CA 0.886 55.726 54.840 0.000 0.000 0.753 188 L CB -0.262 41.801 42.059 0.007 0.000 0.910 188 L HN 0.320 nan 8.230 nan 0.000 0.439 189 R N -0.238 120.261 120.500 -0.002 0.000 2.211 189 R HA -0.193 4.147 4.340 0.000 0.000 0.240 189 R C 2.153 178.453 176.300 -0.000 0.000 1.144 189 R CA 1.045 57.144 56.100 -0.000 0.000 0.992 189 R CB -0.479 29.818 30.300 -0.004 0.000 0.869 189 R HN 0.447 nan 8.270 nan 0.000 0.462 190 A N 0.809 123.628 122.820 -0.003 0.000 2.024 190 A HA -0.064 4.256 4.320 0.000 0.000 0.220 190 A C 1.450 179.036 177.584 0.004 0.000 1.164 190 A CA 1.501 53.537 52.037 -0.002 0.000 0.643 190 A CB -0.200 18.796 19.000 -0.007 0.000 0.806 190 A HN 0.365 nan 8.150 nan 0.000 0.451 191 G N -0.672 108.133 108.800 0.008 0.000 3.428 191 G HA2 0.495 4.455 3.960 0.000 0.000 0.344 191 G HA3 0.495 4.455 3.960 0.000 0.000 0.344 191 G C -0.438 174.469 174.900 0.012 0.000 1.256 191 G CA 0.620 45.727 45.100 0.012 0.000 1.209 191 G HN 0.461 nan 8.290 nan 0.000 0.470 204 G N 1.009 109.812 108.800 0.005 0.000 2.314 204 G HA2 -0.094 3.866 3.960 0.000 0.000 0.292 204 G HA3 -0.094 3.866 3.960 0.000 0.000 0.292 204 G C -0.086 174.816 174.900 0.002 0.000 1.059 204 G CA 0.264 45.367 45.100 0.004 0.000 0.982 204 G HN 0.687 nan 8.290 nan 0.000 0.505 205 V N -0.273 119.643 119.914 0.004 0.000 3.295 205 V HA 0.666 4.786 4.120 0.000 0.000 0.308 205 V C 1.847 177.944 176.094 0.004 0.000 1.068 205 V CA 0.138 62.440 62.300 0.003 0.000 1.062 205 V CB 1.404 33.229 31.823 0.003 0.000 1.162 205 V HN 1.061 nan 8.190 nan 0.000 0.456 206 A N 0.779 123.601 122.820 0.002 0.000 2.253 206 A HA 0.023 4.343 4.320 0.000 0.000 0.203 206 A C 1.339 178.928 177.584 0.007 0.000 1.272 206 A CA 1.098 53.137 52.037 0.003 0.000 0.847 206 A CB -0.521 18.479 19.000 -0.000 0.000 0.772 206 A HN 0.630 nan 8.150 nan 0.000 0.494 207 S N 0.112 115.818 115.700 0.009 0.000 2.912 207 S HA 0.548 5.018 4.470 0.000 0.000 0.184 207 S C -0.475 174.137 174.600 0.019 0.000 1.390 207 S CA -0.542 57.666 58.200 0.013 0.000 1.088 207 S CB -1.196 62.010 63.200 0.010 0.000 1.284 207 S HN 0.613 nan 8.310 nan 0.000 0.502 208 L N -0.496 120.742 121.223 0.025 0.000 2.963 208 L HA 0.697 5.037 4.340 0.000 0.000 0.273 208 L C -0.810 176.087 176.870 0.045 0.000 1.078 208 L CA -0.965 53.896 54.840 0.036 0.000 0.970 208 L CB 0.868 42.947 42.059 0.033 0.000 1.564 208 L HN 0.159 nan 8.230 nan 0.000 0.381 209 E N 0.127 120.365 120.200 0.062 0.000 2.151 209 E HA 0.754 5.104 4.350 0.000 0.000 0.275 209 E C -1.784 174.869 176.600 0.088 0.000 0.936 209 E CA -0.694 55.753 56.400 0.078 0.000 0.777 209 E CB 1.822 31.584 29.700 0.103 0.000 1.108 209 E HN 0.548 nan 8.360 nan 0.000 0.401 210 V N 2.813 122.774 119.914 0.078 0.000 2.686 210 V HA 0.810 4.930 4.120 0.000 0.000 0.306 210 V C -0.722 175.415 176.094 0.072 0.000 1.065 210 V CA -0.517 61.833 62.300 0.084 0.000 0.894 210 V CB 1.495 33.342 31.823 0.040 0.000 1.004 210 V HN 0.818 nan 8.190 nan 0.000 0.424 211 A N 3.812 126.714 122.820 0.137 0.000 2.609 211 A HA 1.011 5.331 4.320 0.000 0.000 0.291 211 A C -1.085 176.639 177.584 0.234 0.000 1.096 211 A CA -0.391 51.683 52.037 0.062 0.000 0.684 211 A CB 2.277 21.248 19.000 -0.048 0.000 1.282 211 A HN 1.747 nan 8.150 nan 0.000 0.412 212 V N -1.805 118.198 119.914 0.148 0.000 3.078 212 V HA 0.823 4.943 4.120 0.000 0.000 0.311 212 V C -1.294 175.036 176.094 0.394 0.000 1.138 212 V CA -0.928 61.557 62.300 0.308 0.000 1.007 212 V CB 1.701 33.657 31.823 0.222 0.000 1.045 212 V HN 0.713 nan 8.190 nan 0.000 0.432 213 L N 2.614 124.101 121.223 0.440 0.000 2.314 213 L HA 0.468 4.808 4.340 0.000 0.000 0.275 213 L C 0.009 177.028 176.870 0.248 0.000 1.068 213 L CA 0.308 55.381 54.840 0.387 0.000 0.894 213 L CB -0.005 42.289 42.059 0.393 0.000 1.275 213 L HN 0.860 nan 8.230 nan 0.000 0.432 214 D N 2.264 122.790 120.400 0.209 0.000 2.416 214 D HA 0.188 4.828 4.640 0.000 0.000 0.240 214 D C 1.338 177.707 176.300 0.115 0.000 1.250 214 D CA 0.308 54.399 54.000 0.151 0.000 0.967 214 D CB 1.092 41.968 40.800 0.125 0.000 1.059 214 D HN 0.553 nan 8.370 nan 0.000 0.512 215 A N 4.208 127.077 122.820 0.083 0.000 1.986 215 A HA -0.302 4.018 4.320 0.000 0.000 0.220 215 A C 2.052 179.723 177.584 0.145 0.000 1.171 215 A CA 1.684 53.779 52.037 0.097 0.000 0.640 215 A CB -0.574 18.451 19.000 0.042 0.000 0.811 215 A HN 0.630 nan 8.150 nan 0.000 0.451 216 N N -0.353 118.422 118.700 0.124 0.000 2.223 216 N HA -0.103 4.637 4.740 0.000 0.000 0.185 216 N C 0.720 176.313 175.510 0.137 0.000 1.016 216 N CA 0.394 53.548 53.050 0.174 0.000 0.863 216 N CB -0.209 38.350 38.487 0.120 0.000 0.983 216 N HN 0.313 nan 8.380 nan 0.000 0.429 217 R N 0.923 121.447 120.500 0.041 0.000 2.585 217 R HA -0.023 4.317 4.340 0.000 0.000 0.275 217 R C -1.603 174.535 176.300 -0.271 0.000 1.018 217 R CA -0.844 55.205 56.100 -0.085 0.000 1.072 217 R CB -0.034 30.254 30.300 -0.020 0.000 0.953 217 R HN 0.264 nan 8.270 nan 0.000 0.419 218 P HA -0.154 nan 4.420 nan 0.000 0.208 218 P C 1.041 178.169 177.300 -0.287 0.000 1.189 218 P CA 1.320 63.978 63.100 -0.736 0.000 0.931 218 P CB 0.177 31.581 31.700 -0.493 0.000 0.783 219 R N -1.326 119.072 120.500 -0.170 0.000 1.921 219 R HA 0.198 4.538 4.340 0.000 0.000 0.190 219 R C 0.727 176.980 176.300 -0.079 0.000 1.595 219 R CA -0.076 55.962 56.100 -0.103 0.000 1.236 219 R CB 0.040 30.285 30.300 -0.093 0.000 1.010 219 R HN -0.140 nan 8.270 nan 0.000 0.482 220 R N 1.431 121.893 120.500 -0.064 0.000 2.413 220 R HA 0.084 4.424 4.340 0.000 0.000 0.333 220 R C -0.288 176.041 176.300 0.048 0.000 1.074 220 R CA 0.177 56.265 56.100 -0.019 0.000 0.982 220 R CB 0.986 31.280 30.300 -0.009 0.000 0.981 220 R HN 0.419 nan 8.270 nan 0.000 0.452 221 A N 4.347 127.219 122.820 0.087 0.000 2.412 221 A HA 0.041 4.361 4.320 0.000 0.000 0.253 221 A C -0.271 177.474 177.584 0.269 0.000 1.334 221 A CA -0.010 52.112 52.037 0.141 0.000 0.929 221 A CB -0.163 18.920 19.000 0.138 0.000 0.983 221 A HN 0.527 nan 8.150 nan 0.000 0.508 222 F N 0.165 120.153 119.950 0.063 0.000 2.508 222 F HA 0.701 5.228 4.527 0.000 0.000 0.325 222 F C 0.096 175.940 175.800 0.072 0.000 1.090 222 F CA -1.365 56.689 58.000 0.090 0.000 0.945 222 F CB 1.284 40.331 39.000 0.077 0.000 1.156 222 F HN 0.167 nan 8.300 nan 0.000 0.463 223 R N 5.557 125.761 120.500 -0.493 0.000 2.522 223 R HA 0.367 4.707 4.340 0.000 0.000 0.273 223 R C -1.405 174.565 176.300 -0.551 0.000 1.133 223 R CA -0.711 55.144 56.100 -0.408 0.000 0.969 223 R CB 1.490 31.705 30.300 -0.141 0.000 1.235 223 R HN 0.831 nan 8.270 nan 0.000 0.433 224 R N 3.489 123.708 120.500 -0.469 0.000 2.410 224 R HA 0.309 4.649 4.340 0.000 0.000 0.288 224 R C -0.103 176.112 176.300 -0.141 0.000 1.051 224 R CA -0.714 55.208 56.100 -0.297 0.000 1.021 224 R CB 0.734 30.924 30.300 -0.184 0.000 1.032 224 R HN 0.298 nan 8.270 nan 0.000 0.481 225 I N 1.996 122.517 120.570 -0.081 0.000 2.291 225 I HA -0.008 4.162 4.170 0.000 0.000 0.292 225 I C 1.192 177.293 176.117 -0.027 0.000 1.064 225 I CA 0.528 61.801 61.300 -0.045 0.000 1.269 225 I CB 1.152 39.133 38.000 -0.032 0.000 1.418 225 I HN 0.610 nan 8.210 nan 0.000 0.485 226 T N 3.848 118.386 114.554 -0.026 0.000 2.652 226 T HA 0.134 4.484 4.350 0.000 0.000 0.345 226 T C 1.509 176.204 174.700 -0.009 0.000 1.051 226 T CA 0.519 62.610 62.100 -0.015 0.000 1.021 226 T CB 0.504 69.364 68.868 -0.015 0.000 1.141 226 T HN 0.746 nan 8.240 nan 0.000 0.518 227 G N 0.062 108.859 108.800 -0.004 0.000 2.395 227 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 227 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 227 G C 1.964 176.861 174.900 -0.005 0.000 1.177 227 G CA 1.002 46.100 45.100 -0.003 0.000 0.794 227 G HN 0.806 nan 8.290 nan 0.000 0.532 228 S N 1.445 117.141 115.700 -0.006 0.000 2.345 228 S HA 0.167 4.637 4.470 0.000 0.000 0.219 228 S C 2.639 177.234 174.600 -0.009 0.000 1.031 228 S CA 1.454 59.650 58.200 -0.007 0.000 0.984 228 S CB -0.651 62.545 63.200 -0.006 0.000 0.874 228 S HN 0.528 nan 8.310 nan 0.000 0.451 229 A N 1.926 124.740 122.820 -0.011 0.000 1.972 229 A HA 0.144 4.464 4.320 0.000 0.000 0.219 229 A C 2.234 179.808 177.584 -0.017 0.000 1.169 229 A CA 1.250 53.279 52.037 -0.013 0.000 0.635 229 A CB -0.913 18.078 19.000 -0.015 0.000 0.810 229 A HN 0.568 nan 8.150 nan 0.000 0.446 230 L N -0.780 120.433 121.223 -0.016 0.000 1.990 230 L HA -0.295 4.045 4.340 0.000 0.000 0.213 230 L C 2.667 179.526 176.870 -0.018 0.000 1.072 230 L CA 2.043 56.873 54.840 -0.018 0.000 0.755 230 L CB -0.373 41.679 42.059 -0.012 0.000 0.889 230 L HN 0.365 nan 8.230 nan 0.000 0.432 231 Q N -0.110 119.682 119.800 -0.014 0.000 2.112 231 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 231 Q C 2.290 178.280 176.000 -0.016 0.000 0.987 231 Q CA 1.917 57.712 55.803 -0.013 0.000 0.858 231 Q CB -0.578 28.154 28.738 -0.010 0.000 0.905 231 Q HN 0.746 nan 8.270 nan 0.000 0.420 232 A N -0.045 122.766 122.820 -0.016 0.000 2.032 232 A HA -0.164 4.156 4.320 0.000 0.000 0.221 232 A C 1.814 179.385 177.584 -0.022 0.000 1.165 232 A CA 1.408 53.435 52.037 -0.017 0.000 0.645 232 A CB -0.201 18.790 19.000 -0.015 0.000 0.807 232 A HN 0.304 nan 8.150 nan 0.000 0.453 233 L N -1.919 119.288 121.223 -0.027 0.000 2.672 233 L HA 0.333 4.673 4.340 0.000 0.000 0.236 233 L C 0.562 177.409 176.870 -0.037 0.000 1.092 233 L CA -0.095 54.723 54.840 -0.037 0.000 0.887 233 L CB -0.395 41.634 42.059 -0.050 0.000 1.168 233 L HN 0.302 nan 8.230 nan 0.000 0.502 234 L N 0.392 121.598 121.223 -0.030 0.000 2.483 234 L HA 0.108 4.448 4.340 0.000 0.000 0.276 234 L C 0.204 177.059 176.870 -0.025 0.000 1.213 234 L CA 0.360 55.184 54.840 -0.026 0.000 0.843 234 L CB 0.765 42.813 42.059 -0.019 0.000 1.107 234 L HN -0.129 nan 8.230 nan 0.000 0.487 235 V N 4.832 124.731 119.914 -0.025 0.000 2.498 235 V HA 0.205 4.325 4.120 0.000 0.000 0.279 235 V C -0.040 176.043 176.094 -0.018 0.000 1.048 235 V CA -0.572 61.713 62.300 -0.024 0.000 0.967 235 V CB 1.199 33.006 31.823 -0.027 0.000 0.988 235 V HN 0.955 nan 8.190 nan 0.000 0.473 236 D N 4.250 124.640 120.400 -0.017 0.000 2.372 236 D HA 0.355 4.995 4.640 0.000 0.000 0.243 236 D C 0.126 176.418 176.300 -0.013 0.000 1.121 236 D CA 0.219 54.211 54.000 -0.014 0.000 0.898 236 D CB 0.949 41.741 40.800 -0.013 0.000 1.202 236 D HN 0.842 nan 8.370 nan 0.000 0.428 237 Q N 0.000 119.794 119.800 -0.011 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 -0.010 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