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 2g6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYVQERTISF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGIT H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.092 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 2 S N -0.848 114.803 115.700 -0.082 0.000 2.579 2 S HA 0.574 5.047 4.470 0.005 0.000 0.272 2 S C 0.082 174.654 174.600 -0.046 0.000 1.141 2 S CA 0.131 58.288 58.200 -0.073 0.000 0.843 2 S CB 1.673 64.814 63.200 -0.097 0.000 1.122 2 S HN 0.693 nan 8.310 nan 0.000 0.468 3 K N 1.092 121.468 120.400 -0.039 0.000 2.057 3 K HA 0.021 4.344 4.320 0.005 0.000 0.207 3 K C 2.115 178.706 176.600 -0.015 0.000 1.049 3 K CA 1.551 57.820 56.287 -0.030 0.000 0.931 3 K CB -0.796 31.684 32.500 -0.034 0.000 0.714 3 K HN 0.760 nan 8.250 nan 0.000 0.440 4 G N 2.124 110.922 108.800 -0.003 0.000 2.448 4 G HA2 -0.318 3.646 3.960 0.005 0.000 0.219 4 G HA3 -0.318 3.646 3.960 0.005 0.000 0.219 4 G C 1.389 176.383 174.900 0.157 0.000 1.127 4 G CA 1.076 46.213 45.100 0.063 0.000 0.766 4 G HN 0.577 nan 8.290 nan 0.000 0.552 5 E N 0.843 121.097 120.200 0.090 0.000 2.268 5 E HA -0.083 4.270 4.350 0.005 0.000 0.195 5 E C 1.903 178.603 176.600 0.167 0.000 0.995 5 E CA 1.158 57.644 56.400 0.143 0.000 0.836 5 E CB -0.333 29.372 29.700 0.008 0.000 0.763 5 E HN 0.556 nan 8.360 nan 0.000 0.491 6 E N 0.738 120.978 120.200 0.068 0.000 2.209 6 E HA -0.148 4.205 4.350 0.005 0.000 0.196 6 E C 1.809 178.396 176.600 -0.021 0.000 0.993 6 E CA 1.073 57.483 56.400 0.017 0.000 0.819 6 E CB -0.154 29.532 29.700 -0.025 0.000 0.745 6 E HN 0.430 nan 8.360 nan 0.000 0.477 7 L N -0.445 120.740 121.223 -0.063 0.000 2.552 7 L HA -0.015 4.328 4.340 0.005 0.000 0.227 7 L C 0.949 177.573 176.870 -0.410 0.000 1.146 7 L CA 0.441 55.080 54.840 -0.336 0.000 0.858 7 L CB 0.053 41.744 42.059 -0.613 0.000 0.969 7 L HN 0.099 nan 8.230 nan 0.000 0.451 8 F N -1.462 118.505 119.950 0.027 0.000 2.683 8 F HA 0.056 4.586 4.527 0.005 0.000 0.306 8 F C 2.181 178.023 175.800 0.069 0.000 1.102 8 F CA 0.082 58.126 58.000 0.073 0.000 1.244 8 F CB -0.049 38.959 39.000 0.013 0.000 1.029 8 F HN -0.012 nan 8.300 nan 0.000 0.545 9 T N -2.607 112.033 114.554 0.144 0.000 3.035 9 T HA 0.207 4.560 4.350 0.005 0.000 0.268 9 T C 1.195 175.951 174.700 0.094 0.000 1.109 9 T CA 0.784 62.941 62.100 0.095 0.000 1.119 9 T CB -0.200 68.696 68.868 0.047 0.000 0.900 9 T HN 0.187 nan 8.240 nan 0.000 0.503 10 G N 0.391 109.256 108.800 0.108 0.000 3.016 10 G HA2 0.564 4.527 3.960 0.005 0.000 0.270 10 G HA3 0.564 4.527 3.960 0.005 0.000 0.270 10 G C -1.063 173.935 174.900 0.162 0.000 1.352 10 G CA -0.828 44.341 45.100 0.114 0.000 1.060 10 G HN 0.202 nan 8.290 nan 0.000 0.538 11 V N 0.179 120.173 119.914 0.134 0.000 2.521 11 V HA 0.308 4.431 4.120 0.005 0.000 0.286 11 V C -0.020 176.144 176.094 0.115 0.000 1.034 11 V CA -0.152 62.221 62.300 0.122 0.000 1.045 11 V CB 0.971 32.837 31.823 0.072 0.000 0.974 11 V HN 0.371 nan 8.190 nan 0.000 0.480 12 V N 7.976 127.981 119.914 0.151 0.000 2.448 12 V HA 0.394 4.517 4.120 0.005 0.000 0.295 12 V C -2.259 173.877 176.094 0.070 0.000 1.025 12 V CA -1.967 60.440 62.300 0.178 0.000 0.859 12 V CB 1.966 34.023 31.823 0.389 0.000 0.988 12 V HN 0.733 nan 8.190 nan 0.000 0.431 13 P HA 0.396 nan 4.420 nan 0.000 0.271 13 P C -0.802 176.491 177.300 -0.012 0.000 1.218 13 P CA 0.037 63.132 63.100 -0.009 0.000 0.780 13 P CB 0.843 32.545 31.700 0.004 0.000 0.901 14 I N 2.348 122.878 120.570 -0.067 0.000 2.608 14 I HA 0.410 4.583 4.170 0.005 0.000 0.295 14 I C -0.213 175.873 176.117 -0.052 0.000 1.049 14 I CA -0.891 60.375 61.300 -0.058 0.000 1.063 14 I CB 1.743 39.673 38.000 -0.117 0.000 1.248 14 I HN 0.043 nan 8.210 nan 0.000 0.424 15 L N 6.080 127.291 121.223 -0.021 0.000 2.365 15 L HA 0.700 5.043 4.340 0.005 0.000 0.273 15 L C -0.977 175.915 176.870 0.038 0.000 1.000 15 L CA -0.945 53.893 54.840 -0.003 0.000 0.819 15 L CB 2.195 44.255 42.059 0.002 0.000 1.284 15 L HN 0.230 nan 8.230 nan 0.000 0.418 16 V N 1.861 121.822 119.914 0.080 0.000 2.588 16 V HA 0.531 4.654 4.120 0.005 0.000 0.304 16 V C -0.625 175.562 176.094 0.154 0.000 1.042 16 V CA -0.641 61.753 62.300 0.157 0.000 0.877 16 V CB 2.137 34.157 31.823 0.329 0.000 0.996 16 V HN 0.640 nan 8.190 nan 0.000 0.425 17 E N 4.256 124.526 120.200 0.117 0.000 2.241 17 E HA 0.548 4.901 4.350 0.005 0.000 0.263 17 E C -1.364 175.276 176.600 0.066 0.000 0.882 17 E CA -0.437 56.017 56.400 0.091 0.000 0.769 17 E CB 3.127 32.861 29.700 0.056 0.000 1.185 17 E HN 0.632 nan 8.360 nan 0.000 0.415 18 L N 2.289 123.546 121.223 0.057 0.000 2.385 18 L HA 0.506 4.849 4.340 0.005 0.000 0.273 18 L C -1.204 175.614 176.870 -0.087 0.000 0.990 18 L CA -0.649 54.187 54.840 -0.007 0.000 0.821 18 L CB 1.906 43.972 42.059 0.012 0.000 1.279 18 L HN 0.316 nan 8.230 nan 0.000 0.412 19 D N 3.032 123.340 120.400 -0.153 0.000 2.308 19 D HA 0.689 5.332 4.640 0.005 0.000 0.242 19 D C -0.486 175.559 176.300 -0.425 0.000 1.059 19 D CA -0.103 53.744 54.000 -0.255 0.000 0.830 19 D CB 1.960 42.668 40.800 -0.154 0.000 1.161 19 D HN 0.716 nan 8.370 nan 0.000 0.494 20 G N 1.971 110.286 108.800 -0.807 0.000 2.563 20 G HA2 0.481 4.444 3.960 0.005 0.000 0.302 20 G HA3 0.481 4.444 3.960 0.005 0.000 0.302 20 G C -1.588 172.897 174.900 -0.692 0.000 1.301 20 G CA -0.635 43.846 45.100 -1.031 0.000 0.965 20 G HN 0.446 nan 8.290 nan 0.000 0.480 21 D N 0.644 120.869 120.400 -0.291 0.000 2.602 21 D HA 0.398 5.041 4.640 0.005 0.000 0.245 21 D C -1.208 175.150 176.300 0.097 0.000 1.325 21 D CA -0.272 53.706 54.000 -0.037 0.000 0.952 21 D CB 1.999 42.779 40.800 -0.034 0.000 1.317 21 D HN 0.162 nan 8.370 nan 0.000 0.577 22 V N 4.706 124.754 119.914 0.224 0.000 2.376 22 V HA 0.294 4.417 4.120 0.005 0.000 0.287 22 V C 0.287 176.510 176.094 0.215 0.000 1.015 22 V CA -0.792 61.625 62.300 0.196 0.000 0.834 22 V CB 1.064 32.924 31.823 0.063 0.000 1.001 22 V HN 0.670 nan 8.190 nan 0.000 0.428 23 N N 4.055 122.878 118.700 0.205 0.000 2.708 23 N HA -0.218 4.525 4.740 0.005 0.000 0.249 23 N C 1.195 176.695 175.510 -0.016 0.000 1.097 23 N CA 1.855 54.990 53.050 0.142 0.000 0.710 23 N CB -1.064 37.544 38.487 0.202 0.000 1.032 23 N HN 1.460 nan 8.380 nan 0.000 0.551 24 G N -1.877 106.919 108.800 -0.007 0.000 2.179 24 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 24 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 24 G C -0.268 174.555 174.900 -0.129 0.000 0.977 24 G CA 0.373 45.423 45.100 -0.084 0.000 0.641 24 G HN 0.679 nan 8.290 nan 0.000 0.533 25 H N 1.348 120.455 119.070 0.062 0.000 2.864 25 H HA 0.341 4.900 4.556 0.005 0.000 0.281 25 H C 0.484 175.911 175.328 0.166 0.000 1.093 25 H CA 0.204 56.301 56.048 0.081 0.000 1.453 25 H CB 0.602 30.391 29.762 0.045 0.000 1.462 25 H HN 0.312 nan 8.280 nan 0.000 0.480 26 K N 3.886 124.413 120.400 0.211 0.000 2.172 26 K HA 0.360 4.684 4.320 0.005 0.000 0.276 26 K C -0.471 176.258 176.600 0.215 0.000 1.013 26 K CA -0.400 55.959 56.287 0.120 0.000 0.913 26 K CB 0.983 33.499 32.500 0.027 0.000 1.055 26 K HN 0.399 nan 8.250 nan 0.000 0.461 27 F N -2.032 117.900 119.950 -0.030 0.000 2.686 27 F HA 0.610 5.141 4.527 0.006 0.000 0.311 27 F C -1.065 174.711 175.800 -0.040 0.000 1.128 27 F CA -0.999 56.974 58.000 -0.045 0.000 0.946 27 F CB 1.394 40.338 39.000 -0.093 0.000 1.336 27 F HN 0.228 nan 8.300 nan 0.000 0.457 28 S N 0.771 116.503 115.700 0.053 0.000 2.548 28 S HA 0.849 5.322 4.470 0.005 0.000 0.286 28 S C -1.468 173.233 174.600 0.168 0.000 1.098 28 S CA -0.765 57.446 58.200 0.020 0.000 0.930 28 S CB 2.153 65.363 63.200 0.015 0.000 1.070 28 S HN 0.648 nan 8.310 nan 0.000 0.480 29 V N 1.894 121.906 119.914 0.164 0.000 2.709 29 V HA 0.641 4.764 4.120 0.005 0.000 0.308 29 V C -0.588 175.651 176.094 0.242 0.000 1.062 29 V CA -0.576 61.884 62.300 0.266 0.000 0.901 29 V CB 2.180 34.195 31.823 0.321 0.000 1.003 29 V HN 0.863 nan 8.190 nan 0.000 0.425 30 S N 2.130 117.992 115.700 0.270 0.000 2.502 30 S HA 0.847 5.320 4.470 0.005 0.000 0.304 30 S C 0.115 174.863 174.600 0.247 0.000 1.097 30 S CA -0.497 57.829 58.200 0.211 0.000 1.045 30 S CB 1.858 65.135 63.200 0.128 0.000 1.019 30 S HN 1.133 nan 8.310 nan 0.000 0.481 31 G N 1.540 110.458 108.800 0.196 0.000 2.519 31 G HA2 0.718 4.681 3.960 0.005 0.000 0.307 31 G HA3 0.718 4.681 3.960 0.005 0.000 0.307 31 G C -1.475 173.347 174.900 -0.131 0.000 1.266 31 G CA -0.656 44.413 45.100 -0.052 0.000 0.970 31 G HN 0.584 nan 8.290 nan 0.000 0.481 32 E N -0.506 119.547 120.200 -0.245 0.000 2.340 32 E HA 0.701 5.054 4.350 0.005 0.000 0.273 32 E C 0.004 176.458 176.600 -0.243 0.000 0.891 32 E CA -0.682 55.609 56.400 -0.181 0.000 0.757 32 E CB 2.706 32.335 29.700 -0.119 0.000 1.231 32 E HN 0.933 nan 8.360 nan 0.000 0.439 33 G N 1.428 110.111 108.800 -0.195 0.000 2.452 33 G HA2 0.300 4.263 3.960 0.005 0.000 0.224 33 G HA3 0.300 4.263 3.960 0.005 0.000 0.224 33 G C -1.639 173.152 174.900 -0.182 0.000 1.208 33 G CA -0.515 44.465 45.100 -0.199 0.000 0.946 33 G HN 0.594 nan 8.290 nan 0.000 0.481 34 E N -1.377 118.691 120.200 -0.220 0.000 2.412 34 E HA 0.617 4.970 4.350 0.005 0.000 0.279 34 E C -0.562 175.810 176.600 -0.380 0.000 0.984 34 E CA -0.838 55.419 56.400 -0.239 0.000 0.788 34 E CB 1.746 31.364 29.700 -0.135 0.000 1.277 34 E HN 1.294 nan 8.360 nan 0.000 0.455 35 G N 0.341 108.816 108.800 -0.541 0.000 2.524 35 G HA2 0.493 4.456 3.960 0.005 0.000 0.310 35 G HA3 0.493 4.456 3.960 0.005 0.000 0.310 35 G C -1.572 173.248 174.900 -0.133 0.000 1.279 35 G CA -0.459 44.178 45.100 -0.773 0.000 0.974 35 G HN 0.424 nan 8.290 nan 0.000 0.484 36 D N 1.121 121.569 120.400 0.081 0.000 2.363 36 D HA 0.438 5.081 4.640 0.005 0.000 0.258 36 D C 1.128 177.624 176.300 0.327 0.000 1.259 36 D CA -0.104 54.062 54.000 0.276 0.000 0.921 36 D CB 1.297 42.270 40.800 0.289 0.000 1.201 36 D HN 0.377 nan 8.370 nan 0.000 0.524 37 A N 2.004 125.076 122.820 0.420 0.000 2.019 37 A HA -0.124 4.199 4.320 0.005 0.000 0.219 37 A C 1.989 179.635 177.584 0.105 0.000 1.164 37 A CA 1.519 53.734 52.037 0.296 0.000 0.644 37 A CB -0.327 18.819 19.000 0.244 0.000 0.805 37 A HN 0.518 nan 8.150 nan 0.000 0.449 38 T N -1.125 113.418 114.554 -0.018 0.000 2.778 38 T HA -0.174 4.179 4.350 0.005 0.000 0.269 38 T C 0.872 175.260 174.700 -0.520 0.000 1.050 38 T CA 1.861 63.753 62.100 -0.348 0.000 1.137 38 T CB -0.403 68.105 68.868 -0.600 0.000 0.860 38 T HN 0.700 nan 8.240 nan 0.000 0.468 39 Y N -0.437 119.948 120.300 0.140 0.000 2.584 39 Y HA 0.469 5.022 4.550 0.005 0.000 0.254 39 Y C 1.632 177.665 175.900 0.222 0.000 1.177 39 Y CA -0.750 57.446 58.100 0.160 0.000 1.216 39 Y CB -0.057 38.510 38.460 0.177 0.000 1.172 39 Y HN 0.186 nan 8.280 nan 0.000 0.529 40 G N 1.424 110.372 108.800 0.247 0.000 2.258 40 G HA2 -0.357 3.606 3.960 0.005 0.000 0.274 40 G HA3 -0.357 3.606 3.960 0.005 0.000 0.274 40 G C 0.161 175.169 174.900 0.180 0.000 1.021 40 G CA 0.539 45.766 45.100 0.213 0.000 0.798 40 G HN 0.381 nan 8.290 nan 0.000 0.507 41 K N -0.217 120.264 120.400 0.135 0.000 2.244 41 K HA 0.726 5.049 4.320 0.005 0.000 0.260 41 K C -0.065 176.406 176.600 -0.215 0.000 0.951 41 K CA -0.932 55.262 56.287 -0.156 0.000 0.826 41 K CB 0.682 33.181 32.500 -0.002 0.000 1.108 41 K HN 0.155 nan 8.250 nan 0.000 0.433 42 L N 3.247 124.262 121.223 -0.347 0.000 2.365 42 L HA 0.481 4.824 4.340 0.005 0.000 0.273 42 L C -0.529 176.161 176.870 -0.299 0.000 1.000 42 L CA -0.859 53.796 54.840 -0.309 0.000 0.819 42 L CB 2.224 44.146 42.059 -0.228 0.000 1.284 42 L HN 0.758 nan 8.230 nan 0.000 0.418 43 T N 1.409 115.807 114.554 -0.260 0.000 2.890 43 T HA 0.761 5.114 4.350 0.005 0.000 0.295 43 T C -0.742 173.817 174.700 -0.236 0.000 0.993 43 T CA -0.607 61.363 62.100 -0.217 0.000 0.979 43 T CB 1.005 69.766 68.868 -0.178 0.000 0.967 43 T HN 0.331 nan 8.240 nan 0.000 0.441 44 L N 2.171 123.240 121.223 -0.257 0.000 2.422 44 L HA 0.657 5.000 4.340 0.005 0.000 0.264 44 L C -0.515 176.070 176.870 -0.475 0.000 0.984 44 L CA -1.003 53.579 54.840 -0.431 0.000 0.819 44 L CB 2.861 44.588 42.059 -0.554 0.000 1.330 44 L HN 0.618 nan 8.230 nan 0.000 0.410 45 K N 2.372 122.456 120.400 -0.526 0.000 2.323 45 K HA 0.623 4.946 4.320 0.005 0.000 0.259 45 K C -1.728 174.583 176.600 -0.482 0.000 0.947 45 K CA -0.398 55.664 56.287 -0.374 0.000 0.819 45 K CB 1.163 33.551 32.500 -0.188 0.000 1.109 45 K HN 0.316 nan 8.250 nan 0.000 0.429 46 F N 4.644 124.559 119.950 -0.059 0.000 2.469 46 F HA 0.514 5.044 4.527 0.005 0.000 0.332 46 F C 0.073 175.896 175.800 0.038 0.000 1.103 46 F CA -0.893 57.112 58.000 0.009 0.000 0.979 46 F CB 1.409 40.436 39.000 0.044 0.000 1.137 46 F HN 0.222 nan 8.300 nan 0.000 0.463 47 I N 2.332 123.121 120.570 0.365 0.000 2.498 47 I HA 0.243 4.416 4.170 0.005 0.000 0.290 47 I C -0.861 175.533 176.117 0.462 0.000 1.032 47 I CA -0.784 60.731 61.300 0.359 0.000 1.073 47 I CB 1.905 40.021 38.000 0.194 0.000 1.251 47 I HN 0.590 nan 8.210 nan 0.000 0.426 48 C N 5.160 124.775 119.300 0.525 0.000 2.442 48 C HA 0.203 4.666 4.460 0.005 0.000 0.362 48 C C 1.791 176.913 174.990 0.220 0.000 1.242 48 C CA -0.066 59.155 59.018 0.339 0.000 1.741 48 C CB -0.819 27.059 27.740 0.230 0.000 2.378 48 C HN 0.965 nan 8.230 nan 0.000 0.549 49 T N 0.729 115.391 114.554 0.179 0.000 3.129 49 T HA -0.036 4.317 4.350 0.005 0.000 0.251 49 T C 1.211 175.970 174.700 0.098 0.000 1.117 49 T CA 1.077 63.252 62.100 0.125 0.000 1.034 49 T CB -0.333 68.598 68.868 0.104 0.000 0.968 49 T HN 0.832 nan 8.240 nan 0.000 0.526 50 T N -2.331 112.287 114.554 0.107 0.000 3.069 50 T HA 0.618 4.971 4.350 0.005 0.000 0.252 50 T C 1.260 176.004 174.700 0.072 0.000 1.053 50 T CA 0.188 62.340 62.100 0.086 0.000 0.964 50 T CB 0.257 69.187 68.868 0.103 0.000 1.005 50 T HN 0.809 nan 8.240 nan 0.000 0.532 51 G N 1.403 110.248 108.800 0.074 0.000 2.217 51 G HA2 0.037 4.000 3.960 0.005 0.000 0.173 51 G HA3 0.037 4.000 3.960 0.005 0.000 0.173 51 G C -1.566 173.358 174.900 0.039 0.000 1.324 51 G CA -1.027 44.103 45.100 0.051 0.000 1.225 51 G HN 0.371 nan 8.290 nan 0.000 0.494 52 K N 0.325 120.722 120.400 -0.005 0.000 2.298 52 K HA 0.460 4.783 4.320 0.005 0.000 0.280 52 K C -0.266 176.251 176.600 -0.139 0.000 1.032 52 K CA -0.486 55.767 56.287 -0.058 0.000 0.958 52 K CB 1.793 34.237 32.500 -0.092 0.000 0.978 52 K HN 0.389 nan 8.250 nan 0.000 0.472 53 L N 6.178 127.259 121.223 -0.236 0.000 2.410 53 L HA 0.097 4.440 4.340 0.005 0.000 0.273 53 L C -1.585 175.012 176.870 -0.455 0.000 1.144 53 L CA -1.055 53.486 54.840 -0.500 0.000 0.863 53 L CB 0.716 42.252 42.059 -0.871 0.000 1.140 53 L HN 0.538 nan 8.230 nan 0.000 0.463 54 P HA 0.028 nan 4.420 nan 0.000 0.249 54 P C -0.405 176.596 177.300 -0.497 0.000 1.229 54 P CA 0.382 63.211 63.100 -0.452 0.000 0.788 54 P CB 0.165 31.553 31.700 -0.520 0.000 1.072 55 V N -4.724 114.820 119.914 -0.617 0.000 3.074 55 V HA 0.718 4.841 4.120 0.005 0.000 0.314 55 V C -3.205 172.605 176.094 -0.473 0.000 1.117 55 V CA -3.359 58.559 62.300 -0.637 0.000 1.014 55 V CB 1.493 32.969 31.823 -0.578 0.000 1.057 55 V HN -0.338 nan 8.190 nan 0.000 0.438 56 P HA 0.223 nan 4.420 nan 0.000 0.271 56 P C -0.107 177.143 177.300 -0.083 0.000 1.216 56 P CA 0.174 63.196 63.100 -0.130 0.000 0.771 56 P CB 0.438 32.075 31.700 -0.105 0.000 0.864 57 W N 4.291 125.623 121.300 0.052 0.000 2.304 57 W HA -0.174 4.489 4.660 0.005 0.000 0.315 57 W C -0.658 175.905 176.519 0.074 0.000 1.233 57 W CA 1.526 58.917 57.345 0.077 0.000 1.261 57 W CB -2.396 27.193 29.460 0.216 0.000 1.150 57 W HN 0.555 nan 8.180 nan 0.000 0.494 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.587 179.097 177.300 0.351 0.000 1.146 58 P CA 2.764 66.064 63.100 0.334 0.000 0.808 58 P CB -0.541 31.332 31.700 0.288 0.000 0.779 59 T N -3.748 110.866 114.554 0.101 0.000 3.051 59 T HA -0.028 4.325 4.350 0.005 0.000 0.269 59 T C 1.419 176.398 174.700 0.465 0.000 1.127 59 T CA 0.834 63.076 62.100 0.236 0.000 1.107 59 T CB -0.941 67.985 68.868 0.096 0.000 0.898 59 T HN 0.085 nan 8.240 nan 0.000 0.517 60 L N 0.207 121.611 121.223 0.302 0.000 2.640 60 L HA 0.264 4.607 4.340 0.005 0.000 0.230 60 L C 2.401 179.376 176.870 0.176 0.000 1.123 60 L CA -0.146 54.829 54.840 0.224 0.000 0.900 60 L CB -0.026 42.080 42.059 0.078 0.000 1.146 60 L HN 0.116 nan 8.230 nan 0.000 0.484 61 V N 0.608 120.644 119.914 0.204 0.000 2.287 61 V HA -0.318 3.805 4.120 0.005 0.000 0.248 61 V C 2.784 178.945 176.094 0.112 0.000 1.053 61 V CA 2.773 65.097 62.300 0.041 0.000 1.027 61 V CB -0.908 30.806 31.823 -0.182 0.000 0.646 61 V HN 0.670 nan 8.190 nan 0.000 0.447 62 T N -3.239 111.484 114.554 0.282 0.000 2.867 62 T HA -0.193 4.160 4.350 0.005 0.000 0.268 62 T C 1.757 176.629 174.700 0.286 0.000 1.057 62 T CA 1.929 64.224 62.100 0.325 0.000 1.136 62 T CB -0.626 68.543 68.868 0.502 0.000 0.874 62 T HN 0.455 nan 8.240 nan 0.000 0.466 63 T N 1.893 116.604 114.554 0.262 0.000 2.812 63 T HA 0.251 4.604 4.350 0.005 0.000 0.264 63 T C 1.005 175.785 174.700 0.133 0.000 1.042 63 T CA 0.435 62.654 62.100 0.199 0.000 1.140 63 T CB -0.390 68.580 68.868 0.170 0.000 0.870 63 T HN 0.299 nan 8.240 nan 0.000 0.445 69 Q N 0.404 120.151 119.800 -0.088 0.000 2.488 69 Q HA -0.049 4.294 4.340 0.005 0.000 0.211 69 Q C 2.119 177.748 176.000 -0.618 0.000 0.967 69 Q CA 1.577 57.071 55.803 -0.515 0.000 0.926 69 Q CB 0.069 28.168 28.738 -1.066 0.000 0.992 69 Q HN 1.131 nan 8.270 nan 0.000 0.506 70 C N -1.294 117.823 119.300 -0.306 0.000 2.409 70 C HA -0.051 4.412 4.460 0.005 0.000 0.288 70 C C 1.630 176.202 174.990 -0.698 0.000 1.395 70 C CA -0.126 58.624 59.018 -0.445 0.000 1.792 70 C CB -1.370 26.107 27.740 -0.438 0.000 1.847 70 C HN 0.268 nan 8.230 nan 0.000 0.534 71 F N 2.003 121.863 119.950 -0.150 0.000 2.732 71 F HA 0.230 4.761 4.527 0.005 0.000 0.303 71 F C 1.556 177.329 175.800 -0.044 0.000 1.110 71 F CA -0.056 57.911 58.000 -0.054 0.000 1.355 71 F CB -0.450 38.566 39.000 0.028 0.000 1.081 71 F HN 0.030 nan 8.300 nan 0.000 0.565 72 S N 0.934 116.656 115.700 0.036 0.000 2.568 72 S HA 0.069 4.542 4.470 0.005 0.000 0.282 72 S C 0.545 175.204 174.600 0.098 0.000 1.338 72 S CA -0.535 57.690 58.200 0.041 0.000 1.045 72 S CB 0.523 63.731 63.200 0.014 0.000 0.873 72 S HN 0.263 nan 8.310 nan 0.000 0.516 73 R N 2.068 122.592 120.500 0.040 0.000 2.210 73 R HA 0.158 4.501 4.340 0.005 0.000 0.338 73 R C -1.504 174.763 176.300 -0.054 0.000 1.062 73 R CA -0.173 55.948 56.100 0.034 0.000 0.902 73 R CB 0.080 30.393 30.300 0.023 0.000 1.050 73 R HN 0.565 nan 8.270 nan 0.000 0.461 74 Y N 6.468 126.730 120.300 -0.064 0.000 2.383 74 Y HA 0.265 4.818 4.550 0.005 0.000 0.344 74 Y C -1.730 174.095 175.900 -0.125 0.000 0.986 74 Y CA -2.307 55.733 58.100 -0.099 0.000 1.175 74 Y CB 1.139 39.543 38.460 -0.095 0.000 1.152 74 Y HN 0.579 nan 8.280 nan 0.000 0.511 75 P HA -0.089 nan 4.420 nan 0.000 0.266 75 P C 0.542 177.775 177.300 -0.112 0.000 1.193 75 P CA 0.336 63.370 63.100 -0.111 0.000 0.770 75 P CB 0.846 32.435 31.700 -0.185 0.000 0.836 76 D N 1.529 121.909 120.400 -0.034 0.000 2.149 76 D HA -0.276 4.367 4.640 0.005 0.000 0.194 76 D C 1.506 177.798 176.300 -0.013 0.000 1.001 76 D CA 1.498 55.491 54.000 -0.012 0.000 0.849 76 D CB -0.214 40.595 40.800 0.015 0.000 0.939 76 D HN 0.581 nan 8.370 nan 0.000 0.449 77 H N -0.818 118.237 119.070 -0.024 0.000 2.559 77 H HA 0.027 4.587 4.556 0.005 0.000 0.273 77 H C 1.198 176.563 175.328 0.062 0.000 1.000 77 H CA 0.597 56.643 56.048 -0.003 0.000 1.195 77 H CB -0.285 29.449 29.762 -0.047 0.000 1.368 77 H HN 0.334 nan 8.280 nan 0.000 0.592 78 M N 1.261 120.651 119.600 -0.351 0.000 2.347 78 M HA 0.099 4.582 4.480 0.005 0.000 0.302 78 M C 1.784 178.111 176.300 0.045 0.000 1.051 78 M CA -0.070 55.173 55.300 -0.094 0.000 0.988 78 M CB 0.597 33.063 32.600 -0.222 0.000 1.475 78 M HN 0.200 nan 8.290 nan 0.000 0.530 79 K N 0.870 121.244 120.400 -0.042 0.000 2.283 79 K HA -0.142 4.181 4.320 0.005 0.000 0.202 79 K C 1.576 178.065 176.600 -0.186 0.000 1.048 79 K CA 1.058 57.294 56.287 -0.085 0.000 0.948 79 K CB -0.257 32.200 32.500 -0.071 0.000 0.742 79 K HN 0.402 nan 8.250 nan 0.000 0.458 80 Q N 0.722 120.381 119.800 -0.235 0.000 2.515 80 Q HA -0.131 4.212 4.340 0.005 0.000 0.212 80 Q C 0.362 176.067 176.000 -0.491 0.000 0.970 80 Q CA 1.108 56.700 55.803 -0.353 0.000 0.941 80 Q CB -0.229 28.283 28.738 -0.378 0.000 0.998 80 Q HN 0.593 nan 8.270 nan 0.000 0.518 81 H N 0.130 119.097 119.070 -0.172 0.000 2.594 81 H HA 0.187 4.746 4.556 0.005 0.000 0.279 81 H C -0.438 174.689 175.328 -0.335 0.000 1.042 81 H CA -0.188 55.746 56.048 -0.190 0.000 1.177 81 H CB 0.650 30.269 29.762 -0.238 0.000 1.524 81 H HN 0.224 nan 8.280 nan 0.000 0.537 82 D N 0.990 121.077 120.400 -0.522 0.000 2.494 82 D HA -0.050 4.593 4.640 0.005 0.000 0.217 82 D C 1.052 177.120 176.300 -0.387 0.000 1.153 82 D CA -0.492 52.995 54.000 -0.856 0.000 0.954 82 D CB -0.359 39.813 40.800 -1.046 0.000 1.034 82 D HN 0.073 nan 8.370 nan 0.000 0.518 83 F N 3.258 122.950 119.950 -0.430 0.000 2.095 83 F HA -0.200 4.330 4.527 0.004 0.000 0.298 83 F C 1.224 176.816 175.800 -0.347 0.000 1.104 83 F CA 1.533 59.280 58.000 -0.421 0.000 1.232 83 F CB -0.249 38.396 39.000 -0.591 0.000 0.987 83 F HN 0.219 nan 8.300 nan 0.000 0.475 84 F N 1.016 120.827 119.950 -0.231 0.000 2.095 84 F HA -0.155 4.375 4.527 0.005 0.000 0.298 84 F C 2.388 178.050 175.800 -0.229 0.000 1.104 84 F CA 1.835 59.691 58.000 -0.240 0.000 1.232 84 F CB -1.016 37.943 39.000 -0.068 0.000 0.987 84 F HN -0.130 nan 8.300 nan 0.000 0.475 85 K N 0.170 120.485 120.400 -0.143 0.000 2.155 85 K HA -0.096 4.227 4.320 0.005 0.000 0.203 85 K C 2.253 178.803 176.600 -0.084 0.000 1.052 85 K CA 1.348 57.521 56.287 -0.190 0.000 0.948 85 K CB -0.387 31.909 32.500 -0.340 0.000 0.728 85 K HN 0.317 nan 8.250 nan 0.000 0.448 86 S N 0.930 116.502 115.700 -0.213 0.000 2.419 86 S HA -0.084 4.389 4.470 0.005 0.000 0.233 86 S C 2.075 176.559 174.600 -0.194 0.000 1.016 86 S CA 0.934 59.016 58.200 -0.198 0.000 0.974 86 S CB -0.120 62.937 63.200 -0.238 0.000 0.786 86 S HN 0.263 nan 8.310 nan 0.000 0.492 87 A N 0.986 123.638 122.820 -0.279 0.000 2.208 87 A HA 0.401 4.724 4.320 0.005 0.000 0.209 87 A C 0.972 178.562 177.584 0.010 0.000 1.161 87 A CA 0.143 52.073 52.037 -0.178 0.000 0.782 87 A CB -0.334 18.500 19.000 -0.276 0.000 0.816 87 A HN 0.492 nan 8.150 nan 0.000 0.477 88 M N 0.051 119.700 119.600 0.082 0.000 2.288 88 M HA 0.238 4.721 4.480 0.005 0.000 0.334 88 M C -1.731 174.626 176.300 0.095 0.000 1.150 88 M CA -2.404 53.011 55.300 0.191 0.000 1.118 88 M CB 0.411 33.276 32.600 0.441 0.000 1.501 88 M HN -0.034 nan 8.290 nan 0.000 0.462 89 P HA 0.034 nan 4.420 nan 0.000 0.245 89 P C 0.367 177.760 177.300 0.154 0.000 1.206 89 P CA 0.825 64.030 63.100 0.175 0.000 0.781 89 P CB 0.335 32.031 31.700 -0.006 0.000 0.994 90 E N 0.473 120.721 120.200 0.080 0.000 2.150 90 E HA 0.161 4.514 4.350 0.005 0.000 0.193 90 E C 1.381 178.011 176.600 0.050 0.000 0.985 90 E CA 1.238 57.673 56.400 0.058 0.000 0.814 90 E CB -0.660 29.065 29.700 0.041 0.000 0.752 90 E HN 0.341 nan 8.360 nan 0.000 0.466 91 G N -0.605 108.225 108.800 0.049 0.000 2.549 91 G HA2 -0.068 3.895 3.960 0.005 0.000 0.404 91 G HA3 -0.068 3.895 3.960 0.005 0.000 0.404 91 G C -1.180 173.762 174.900 0.070 0.000 1.292 91 G CA -0.549 44.536 45.100 -0.024 0.000 0.935 91 G HN 0.262 nan 8.290 nan 0.000 0.512 92 Y N -2.927 117.435 120.300 0.103 0.000 2.588 92 Y HA 0.764 5.317 4.550 0.004 0.000 0.343 92 Y C -0.115 175.872 175.900 0.145 0.000 1.065 92 Y CA -1.645 56.548 58.100 0.155 0.000 1.038 92 Y CB 1.129 39.750 38.460 0.268 0.000 1.297 92 Y HN 0.730 nan 8.280 nan 0.000 0.467 93 V N 2.825 122.956 119.914 0.362 0.000 2.465 93 V HA 0.338 4.461 4.120 0.005 0.000 0.279 93 V C -0.399 175.897 176.094 0.337 0.000 1.045 93 V CA -0.448 62.012 62.300 0.266 0.000 0.938 93 V CB 1.136 33.057 31.823 0.163 0.000 0.986 93 V HN 0.846 nan 8.190 nan 0.000 0.467 94 Q N 3.741 123.726 119.800 0.307 0.000 2.333 94 Q HA 0.509 4.852 4.340 0.005 0.000 0.268 94 Q C -0.964 175.130 176.000 0.157 0.000 1.007 94 Q CA -0.495 55.468 55.803 0.267 0.000 0.810 94 Q CB 1.655 30.615 28.738 0.369 0.000 1.264 94 Q HN 0.816 nan 8.270 nan 0.000 0.452 95 E N 3.127 123.380 120.200 0.089 0.000 2.238 95 E HA 0.555 4.908 4.350 0.005 0.000 0.267 95 E C -1.070 175.539 176.600 0.016 0.000 0.887 95 E CA -0.794 55.636 56.400 0.051 0.000 0.769 95 E CB 2.089 31.803 29.700 0.023 0.000 1.187 95 E HN 0.428 nan 8.360 nan 0.000 0.416 96 R N 0.963 121.484 120.500 0.035 0.000 2.771 96 R HA 0.516 4.859 4.340 0.005 0.000 0.274 96 R C -1.065 175.249 176.300 0.023 0.000 0.987 96 R CA -0.871 55.236 56.100 0.011 0.000 0.908 96 R CB 2.394 32.722 30.300 0.046 0.000 1.213 96 R HN 0.384 nan 8.270 nan 0.000 0.468 97 T N 2.642 117.202 114.554 0.011 0.000 2.786 97 T HA 0.485 4.838 4.350 0.005 0.000 0.283 97 T C -0.024 174.598 174.700 -0.130 0.000 0.992 97 T CA -0.461 61.643 62.100 0.007 0.000 0.954 97 T CB 0.696 69.603 68.868 0.064 0.000 0.934 97 T HN 0.308 nan 8.240 nan 0.000 0.440 98 I N 2.864 123.313 120.570 -0.202 0.000 2.354 98 I HA 0.294 4.467 4.170 0.005 0.000 0.286 98 I C 0.106 175.943 176.117 -0.467 0.000 1.007 98 I CA -0.535 60.454 61.300 -0.518 0.000 1.167 98 I CB 1.357 38.961 38.000 -0.660 0.000 1.320 98 I HN 0.485 nan 8.210 nan 0.000 0.458 99 S N 6.435 121.864 115.700 -0.451 0.000 2.420 99 S HA 0.479 4.952 4.470 0.005 0.000 0.313 99 S C -0.384 173.994 174.600 -0.369 0.000 1.079 99 S CA -0.480 57.542 58.200 -0.297 0.000 1.104 99 S CB 0.159 63.249 63.200 -0.183 0.000 0.969 99 S HN 0.251 nan 8.310 nan 0.000 0.471 100 F N 2.962 122.814 119.950 -0.163 0.000 2.444 100 F HA 0.269 4.799 4.527 0.005 0.000 0.360 100 F C 0.949 176.689 175.800 -0.102 0.000 1.106 100 F CA -0.658 57.281 58.000 -0.100 0.000 1.170 100 F CB 0.549 39.513 39.000 -0.059 0.000 1.113 100 F HN 0.383 nan 8.300 nan 0.000 0.521 101 K N 3.882 124.318 120.400 0.059 0.000 2.511 101 K HA -0.096 4.227 4.320 0.005 0.000 0.280 101 K C 0.128 176.745 176.600 0.029 0.000 1.008 101 K CA 0.349 56.646 56.287 0.017 0.000 1.050 101 K CB 0.179 32.684 32.500 0.008 0.000 0.889 101 K HN 0.721 nan 8.250 nan 0.000 0.484 102 D N 1.712 122.108 120.400 -0.006 0.000 2.983 102 D HA -0.212 4.431 4.640 0.005 0.000 0.225 102 D C -0.455 175.830 176.300 -0.025 0.000 1.174 102 D CA 1.474 55.465 54.000 -0.015 0.000 0.831 102 D CB -0.510 40.289 40.800 -0.002 0.000 1.104 102 D HN 0.724 nan 8.370 nan 0.000 0.421 103 D N -2.184 118.187 120.400 -0.049 0.000 3.236 103 D HA 0.547 5.190 4.640 0.005 0.000 0.325 103 D C 0.632 176.748 176.300 -0.306 0.000 1.352 103 D CA 0.268 54.195 54.000 -0.122 0.000 0.979 103 D CB 0.490 41.271 40.800 -0.032 0.000 1.410 103 D HN 0.003 nan 8.370 nan 0.000 0.588 104 G N -0.803 107.509 108.800 -0.813 0.000 2.535 104 G HA2 0.493 4.456 3.960 0.005 0.000 0.282 104 G HA3 0.493 4.456 3.960 0.005 0.000 0.282 104 G C -0.494 173.913 174.900 -0.821 0.000 1.350 104 G CA -0.274 44.052 45.100 -1.289 0.000 1.039 104 G HN 0.669 nan 8.290 nan 0.000 0.509 105 N N -2.783 115.617 118.700 -0.501 0.000 2.242 105 N HA 0.470 5.213 4.740 0.005 0.000 0.292 105 N C -1.807 173.944 175.510 0.402 0.000 1.125 105 N CA -0.844 52.216 53.050 0.016 0.000 0.783 105 N CB 1.628 40.101 38.487 -0.023 0.000 1.558 105 N HN 0.320 nan 8.380 nan 0.000 0.472 106 Y N 0.214 120.736 120.300 0.370 0.000 2.342 106 Y HA 0.466 5.019 4.550 0.005 0.000 0.334 106 Y C 0.128 176.100 175.900 0.120 0.000 1.067 106 Y CA -0.992 57.276 58.100 0.280 0.000 1.128 106 Y CB 1.376 40.009 38.460 0.288 0.000 1.200 106 Y HN 0.370 nan 8.280 nan 0.000 0.464 107 K N 2.163 122.721 120.400 0.263 0.000 2.323 107 K HA 0.565 4.888 4.320 0.005 0.000 0.259 107 K C -0.545 176.125 176.600 0.115 0.000 0.947 107 K CA -0.677 55.697 56.287 0.145 0.000 0.819 107 K CB 1.814 34.377 32.500 0.106 0.000 1.109 107 K HN 0.766 nan 8.250 nan 0.000 0.429 108 T N -0.017 114.594 114.554 0.095 0.000 2.876 108 T HA 0.512 4.865 4.350 0.005 0.000 0.289 108 T C -0.630 174.111 174.700 0.069 0.000 1.014 108 T CA -1.024 61.121 62.100 0.075 0.000 0.986 108 T CB 2.025 70.950 68.868 0.095 0.000 1.021 108 T HN 0.582 nan 8.240 nan 0.000 0.458 109 R N 1.272 121.806 120.500 0.058 0.000 2.532 109 R HA 0.725 5.068 4.340 0.005 0.000 0.297 109 R C -1.508 174.832 176.300 0.066 0.000 0.984 109 R CA -0.621 55.518 56.100 0.064 0.000 0.884 109 R CB 1.594 31.924 30.300 0.049 0.000 1.182 109 R HN 1.016 nan 8.270 nan 0.000 0.442 110 A N 3.544 126.419 122.820 0.093 0.000 2.454 110 A HA 0.537 4.860 4.320 0.005 0.000 0.302 110 A C -1.261 176.377 177.584 0.091 0.000 1.079 110 A CA -0.761 51.330 52.037 0.090 0.000 0.731 110 A CB 1.775 20.847 19.000 0.119 0.000 1.299 110 A HN 0.761 nan 8.150 nan 0.000 0.413 111 E N 0.747 120.976 120.200 0.049 0.000 2.176 111 E HA 0.507 4.860 4.350 0.005 0.000 0.267 111 E C -1.434 175.133 176.600 -0.055 0.000 0.893 111 E CA -0.663 55.746 56.400 0.014 0.000 0.761 111 E CB 2.240 31.948 29.700 0.014 0.000 1.133 111 E HN 0.331 nan 8.360 nan 0.000 0.409 112 V N 4.447 124.247 119.914 -0.190 0.000 2.378 112 V HA 0.424 4.547 4.120 0.005 0.000 0.288 112 V C -0.172 175.708 176.094 -0.355 0.000 1.016 112 V CA -0.543 61.563 62.300 -0.322 0.000 0.840 112 V CB 0.945 32.427 31.823 -0.568 0.000 0.994 112 V HN 0.682 nan 8.190 nan 0.000 0.431 113 K N 3.335 123.602 120.400 -0.222 0.000 2.615 113 K HA 0.589 4.912 4.320 0.005 0.000 0.291 113 K C -1.583 174.925 176.600 -0.154 0.000 1.017 113 K CA -0.928 55.277 56.287 -0.136 0.000 0.882 113 K CB 1.475 33.949 32.500 -0.043 0.000 1.522 113 K HN 0.195 nan 8.250 nan 0.000 0.412 114 F N 1.534 121.463 119.950 -0.035 0.000 2.443 114 F HA 0.215 4.745 4.527 0.005 0.000 0.353 114 F C 0.382 176.168 175.800 -0.023 0.000 1.101 114 F CA 0.165 58.145 58.000 -0.033 0.000 1.226 114 F CB 1.039 40.004 39.000 -0.059 0.000 1.140 114 F HN 0.311 nan 8.300 nan 0.000 0.557 115 E N 3.000 123.284 120.200 0.140 0.000 2.149 115 E HA 0.366 4.719 4.350 0.005 0.000 0.255 115 E C 0.711 177.377 176.600 0.110 0.000 0.888 115 E CA 0.013 56.469 56.400 0.093 0.000 0.742 115 E CB 1.108 30.835 29.700 0.044 0.000 1.164 115 E HN 0.820 nan 8.360 nan 0.000 0.422 116 G N 4.792 113.649 108.800 0.094 0.000 2.583 116 G HA2 -0.372 3.591 3.960 0.005 0.000 0.292 116 G HA3 -0.372 3.591 3.960 0.005 0.000 0.292 116 G C 0.513 175.481 174.900 0.114 0.000 1.203 116 G CA 0.504 45.645 45.100 0.067 0.000 0.987 116 G HN 0.614 nan 8.290 nan 0.000 0.554 117 D N 0.619 121.077 120.400 0.097 0.000 2.328 117 D HA 0.193 4.836 4.640 0.005 0.000 0.221 117 D C 0.829 177.299 176.300 0.283 0.000 1.072 117 D CA 1.135 55.212 54.000 0.128 0.000 0.850 117 D CB -0.224 40.603 40.800 0.044 0.000 0.922 117 D HN 0.401 nan 8.370 nan 0.000 0.516 118 T N 1.839 116.536 114.554 0.238 0.000 2.795 118 T HA 0.263 4.616 4.350 0.005 0.000 0.282 118 T C -0.264 174.408 174.700 -0.046 0.000 0.980 118 T CA -0.788 61.378 62.100 0.110 0.000 1.012 118 T CB 1.907 70.805 68.868 0.050 0.000 0.936 118 T HN 0.063 nan 8.240 nan 0.000 0.457 119 L N 5.368 126.464 121.223 -0.213 0.000 2.281 119 L HA 0.530 4.873 4.340 0.005 0.000 0.285 119 L C -0.870 175.906 176.870 -0.157 0.000 1.074 119 L CA -0.184 54.383 54.840 -0.454 0.000 0.817 119 L CB 0.627 42.485 42.059 -0.335 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.261 125.084 119.914 -0.153 0.000 2.555 120 V HA 0.394 4.518 4.120 0.005 0.000 0.302 120 V C -0.142 175.925 176.094 -0.045 0.000 1.038 120 V CA -0.873 61.393 62.300 -0.058 0.000 0.887 120 V CB 1.960 33.760 31.823 -0.038 0.000 0.991 120 V HN 0.791 nan 8.190 nan 0.000 0.434 121 N N 3.980 122.687 118.700 0.012 0.000 2.518 121 N HA 0.382 5.126 4.740 0.005 0.000 0.254 121 N C -0.654 174.886 175.510 0.050 0.000 0.979 121 N CA -0.470 52.602 53.050 0.037 0.000 0.930 121 N CB 0.939 39.480 38.487 0.091 0.000 1.152 121 N HN 0.590 nan 8.380 nan 0.000 0.505 122 R N 3.377 123.896 120.500 0.032 0.000 2.295 122 R HA 0.556 4.899 4.340 0.005 0.000 0.324 122 R C -0.532 175.790 176.300 0.036 0.000 0.968 122 R CA -0.585 55.534 56.100 0.032 0.000 0.837 122 R CB 1.112 31.423 30.300 0.019 0.000 1.133 122 R HN 0.511 nan 8.270 nan 0.000 0.450 123 I N 1.503 122.091 120.570 0.031 0.000 2.647 123 I HA 0.289 4.462 4.170 0.005 0.000 0.295 123 I C -0.391 175.718 176.117 -0.014 0.000 1.078 123 I CA -0.684 60.631 61.300 0.024 0.000 1.048 123 I CB 2.489 40.511 38.000 0.038 0.000 1.239 123 I HN 0.394 nan 8.210 nan 0.000 0.421 124 E N 5.627 125.818 120.200 -0.016 0.000 2.171 124 E HA 0.637 4.990 4.350 0.005 0.000 0.271 124 E C -1.293 175.277 176.600 -0.050 0.000 0.916 124 E CA -0.759 55.611 56.400 -0.049 0.000 0.774 124 E CB 2.975 32.656 29.700 -0.031 0.000 1.128 124 E HN 0.403 nan 8.360 nan 0.000 0.403 125 L N 2.927 124.083 121.223 -0.111 0.000 2.362 125 L HA 0.564 4.907 4.340 0.005 0.000 0.275 125 L C -1.337 175.474 176.870 -0.099 0.000 0.998 125 L CA -0.811 53.963 54.840 -0.109 0.000 0.820 125 L CB 1.129 43.077 42.059 -0.185 0.000 1.270 125 L HN 0.290 nan 8.230 nan 0.000 0.415 126 K N 3.277 123.675 120.400 -0.003 0.000 2.376 126 K HA 0.726 5.050 4.320 0.005 0.000 0.257 126 K C -0.727 175.985 176.600 0.186 0.000 0.939 126 K CA -0.339 55.981 56.287 0.054 0.000 0.809 126 K CB 2.016 34.551 32.500 0.059 0.000 1.121 126 K HN 0.654 nan 8.250 nan 0.000 0.425 127 G N 4.777 113.732 108.800 0.258 0.000 2.470 127 G HA2 0.655 4.618 3.960 0.005 0.000 0.320 127 G HA3 0.655 4.618 3.960 0.005 0.000 0.320 127 G C -0.764 174.421 174.900 0.476 0.000 1.245 127 G CA -0.768 44.673 45.100 0.569 0.000 0.935 127 G HN 0.717 nan 8.290 nan 0.000 0.476 128 I N -1.150 119.674 120.570 0.423 0.000 2.934 128 I HA 0.649 4.822 4.170 0.005 0.000 0.306 128 I C -0.440 175.703 176.117 0.043 0.000 1.110 128 I CA -1.004 60.430 61.300 0.223 0.000 1.019 128 I CB 2.610 40.678 38.000 0.115 0.000 1.227 128 I HN 0.443 nan 8.210 nan 0.000 0.434 129 D N 1.748 122.167 120.400 0.031 0.000 2.870 129 D HA -0.191 4.452 4.640 0.005 0.000 0.228 129 D C -0.651 175.532 176.300 -0.195 0.000 1.147 129 D CA 1.053 55.008 54.000 -0.074 0.000 0.757 129 D CB -1.033 39.700 40.800 -0.112 0.000 1.091 129 D HN 0.424 nan 8.370 nan 0.000 0.429 130 F N 0.908 120.869 119.950 0.018 0.000 2.429 130 F HA 0.194 4.724 4.527 0.005 0.000 0.348 130 F C 1.649 177.440 175.800 -0.015 0.000 1.109 130 F CA -0.047 57.943 58.000 -0.016 0.000 1.232 130 F CB 0.671 39.651 39.000 -0.032 0.000 1.157 130 F HN -0.391 nan 8.300 nan 0.000 0.564 131 K N 2.877 123.350 120.400 0.122 0.000 2.322 131 K HA 0.042 4.365 4.320 0.005 0.000 0.283 131 K C 0.985 177.629 176.600 0.073 0.000 1.042 131 K CA -0.461 55.866 56.287 0.067 0.000 0.958 131 K CB 0.827 33.346 32.500 0.030 0.000 0.984 131 K HN 0.584 nan 8.250 nan 0.000 0.473 132 E N 1.511 121.746 120.200 0.059 0.000 2.114 132 E HA -0.244 4.109 4.350 0.005 0.000 0.199 132 E C 0.274 176.890 176.600 0.025 0.000 1.008 132 E CA 1.740 58.171 56.400 0.051 0.000 0.810 132 E CB 0.088 29.815 29.700 0.045 0.000 0.739 132 E HN 0.562 nan 8.360 nan 0.000 0.456 133 D N -0.540 119.870 120.400 0.017 0.000 2.804 133 D HA 0.205 4.848 4.640 0.005 0.000 0.308 133 D C 0.080 176.379 176.300 -0.002 0.000 1.371 133 D CA -0.020 53.983 54.000 0.004 0.000 0.823 133 D CB 0.185 40.991 40.800 0.009 0.000 1.126 133 D HN 0.074 nan 8.370 nan 0.000 0.467 134 G N -0.306 108.493 108.800 -0.002 0.000 2.553 134 G HA2 -0.045 3.918 3.960 0.005 0.000 0.278 134 G HA3 -0.045 3.918 3.960 0.005 0.000 0.278 134 G C 1.112 175.988 174.900 -0.041 0.000 1.349 134 G CA -0.413 44.683 45.100 -0.007 0.000 1.037 134 G HN 0.162 nan 8.290 nan 0.000 0.508 135 N N -0.877 117.797 118.700 -0.042 0.000 2.381 135 N HA -0.077 4.666 4.740 0.005 0.000 0.182 135 N C 2.028 177.436 175.510 -0.171 0.000 1.025 135 N CA 0.651 53.659 53.050 -0.070 0.000 0.888 135 N CB 0.003 38.472 38.487 -0.030 0.000 0.965 135 N HN 0.362 nan 8.380 nan 0.000 0.438 136 I N 0.598 121.028 120.570 -0.233 0.000 2.368 136 I HA -0.067 4.106 4.170 0.005 0.000 0.238 136 I C 2.125 177.928 176.117 -0.522 0.000 1.076 136 I CA 0.588 61.629 61.300 -0.432 0.000 1.397 136 I CB -0.348 37.304 38.000 -0.580 0.000 1.141 136 I HN -0.054 nan 8.210 nan 0.000 0.430 137 L N 0.292 121.295 121.223 -0.368 0.000 2.291 137 L HA -0.030 4.313 4.340 0.005 0.000 0.214 137 L C 2.155 178.874 176.870 -0.251 0.000 1.120 137 L CA 1.013 55.639 54.840 -0.357 0.000 0.799 137 L CB -0.833 41.132 42.059 -0.157 0.000 0.925 137 L HN 0.401 nan 8.230 nan 0.000 0.446 138 G N -2.685 106.014 108.800 -0.167 0.000 2.985 138 G HA2 -0.075 3.888 3.960 0.005 0.000 0.209 138 G HA3 -0.075 3.888 3.960 0.005 0.000 0.209 138 G C 0.324 175.231 174.900 0.011 0.000 1.165 138 G CA -0.268 44.806 45.100 -0.043 0.000 0.776 138 G HN 0.544 nan 8.290 nan 0.000 0.541 139 H N -0.272 118.731 119.070 -0.111 0.000 2.672 139 H HA -0.113 4.446 4.556 0.005 0.000 0.325 139 H C 0.613 175.909 175.328 -0.054 0.000 1.158 139 H CA 1.276 57.265 56.048 -0.098 0.000 1.134 139 H CB -1.166 28.535 29.762 -0.102 0.000 1.553 139 H HN 0.498 nan 8.280 nan 0.000 0.419 140 K N 0.653 121.055 120.400 0.003 0.000 2.373 140 K HA 0.281 4.604 4.320 0.005 0.000 0.202 140 K C 0.705 177.321 176.600 0.027 0.000 1.025 140 K CA -0.011 56.288 56.287 0.019 0.000 1.115 140 K CB 1.135 33.638 32.500 0.005 0.000 0.858 140 K HN 0.157 nan 8.250 nan 0.000 0.525 141 L N 2.041 123.277 121.223 0.022 0.000 2.289 141 L HA 0.247 4.590 4.340 0.005 0.000 0.285 141 L C 0.310 177.239 176.870 0.097 0.000 1.049 141 L CA -0.640 54.225 54.840 0.042 0.000 0.804 141 L CB 1.137 43.184 42.059 -0.019 0.000 1.195 141 L HN 0.074 nan 8.230 nan 0.000 0.428 142 E N 1.157 121.423 120.200 0.110 0.000 2.404 142 E HA -0.046 4.307 4.350 0.005 0.000 0.261 142 E C -1.001 175.725 176.600 0.209 0.000 1.074 142 E CA -0.157 56.330 56.400 0.144 0.000 0.917 142 E CB 0.733 30.502 29.700 0.115 0.000 0.965 142 E HN 0.350 nan 8.360 nan 0.000 0.433 143 Y N 4.397 124.754 120.300 0.095 0.000 2.636 143 Y HA 0.095 4.648 4.550 0.005 0.000 0.334 143 Y C -0.750 175.224 175.900 0.124 0.000 1.286 143 Y CA -0.257 57.912 58.100 0.115 0.000 1.688 143 Y CB -0.814 37.694 38.460 0.080 0.000 1.662 143 Y HN 0.504 nan 8.280 nan 0.000 0.465 144 N N 1.195 119.908 118.700 0.021 0.000 3.277 144 N HA 0.384 5.127 4.740 0.005 0.000 0.278 144 N C -2.359 173.255 175.510 0.173 0.000 1.544 144 N CA -1.046 52.030 53.050 0.043 0.000 0.869 144 N CB 1.292 39.827 38.487 0.080 0.000 1.584 144 N HN 0.150 nan 8.380 nan 0.000 0.564 145 Y N -0.743 119.567 120.300 0.017 0.000 2.424 145 Y HA 0.434 4.987 4.550 0.005 0.000 0.323 145 Y C -1.555 174.382 175.900 0.063 0.000 1.174 145 Y CA -0.759 57.376 58.100 0.057 0.000 1.060 145 Y CB 1.677 40.164 38.460 0.044 0.000 1.314 145 Y HN 0.572 nan 8.280 nan 0.000 0.439 146 N N 2.352 120.983 118.700 -0.116 0.000 2.509 146 N HA 0.318 5.061 4.740 0.005 0.000 0.287 146 N C -0.691 174.893 175.510 0.122 0.000 1.121 146 N CA -0.362 52.684 53.050 -0.006 0.000 0.977 146 N CB 1.740 40.181 38.487 -0.078 0.000 1.167 146 N HN 0.522 nan 8.380 nan 0.000 0.476 147 S N 1.090 116.867 115.700 0.128 0.000 2.573 147 S HA 0.107 4.580 4.470 0.005 0.000 0.277 147 S C 0.120 174.808 174.600 0.145 0.000 1.346 147 S CA -0.217 58.058 58.200 0.125 0.000 1.034 147 S CB 0.067 63.301 63.200 0.056 0.000 0.879 147 S HN 0.670 nan 8.310 nan 0.000 0.528 148 H N 0.004 119.075 119.070 0.001 0.000 2.981 148 H HA 0.455 5.014 4.556 0.005 0.000 0.327 148 H C -1.750 173.510 175.328 -0.113 0.000 1.342 148 H CA -1.124 54.898 56.048 -0.044 0.000 1.123 148 H CB 0.712 30.456 29.762 -0.030 0.000 1.851 148 H HN 0.442 nan 8.280 nan 0.000 0.531 149 N N 0.477 119.099 118.700 -0.130 0.000 2.362 149 N HA 0.305 5.048 4.740 0.005 0.000 0.298 149 N C -0.701 174.537 175.510 -0.452 0.000 1.048 149 N CA -0.650 52.167 53.050 -0.387 0.000 0.858 149 N CB 2.683 40.720 38.487 -0.750 0.000 1.218 149 N HN 0.337 nan 8.380 nan 0.000 0.488 150 V N 3.359 122.964 119.914 -0.516 0.000 2.348 150 V HA 0.229 4.352 4.120 0.005 0.000 0.270 150 V C -0.717 175.183 176.094 -0.323 0.000 1.037 150 V CA -0.566 61.427 62.300 -0.512 0.000 0.872 150 V CB -0.612 30.857 31.823 -0.590 0.000 1.002 150 V HN 0.465 nan 8.190 nan 0.000 0.464 151 Y N 5.349 125.709 120.300 0.099 0.000 2.404 151 Y HA 0.509 5.062 4.550 0.005 0.000 0.344 151 Y C 0.413 176.340 175.900 0.045 0.000 0.995 151 Y CA -0.357 57.791 58.100 0.079 0.000 1.201 151 Y CB 0.627 39.137 38.460 0.083 0.000 1.151 151 Y HN 0.455 nan 8.280 nan 0.000 0.517 152 I N 2.728 123.311 120.570 0.021 0.000 2.392 152 I HA 0.408 4.581 4.170 0.005 0.000 0.295 152 I C 0.200 176.305 176.117 -0.020 0.000 0.985 152 I CA -0.406 60.855 61.300 -0.066 0.000 1.221 152 I CB 1.929 39.751 38.000 -0.298 0.000 1.366 152 I HN 0.506 nan 8.210 nan 0.000 0.467 153 T N 4.193 118.753 114.554 0.010 0.000 2.903 153 T HA 0.705 5.058 4.350 0.005 0.000 0.299 153 T C -0.634 174.057 174.700 -0.015 0.000 1.093 153 T CA -0.460 61.657 62.100 0.029 0.000 1.002 153 T CB 1.495 70.393 68.868 0.051 0.000 1.127 153 T HN 0.652 nan 8.240 nan 0.000 0.488 154 A N 2.126 124.946 122.820 0.001 0.000 2.371 154 A HA 0.506 4.829 4.320 0.005 0.000 0.257 154 A C -0.051 177.507 177.584 -0.043 0.000 1.089 154 A CA -0.222 51.791 52.037 -0.039 0.000 0.794 154 A CB 0.225 19.227 19.000 0.003 0.000 1.029 154 A HN 0.745 nan 8.150 nan 0.000 0.488 155 D N 1.150 121.501 120.400 -0.082 0.000 2.460 155 D HA 0.264 4.907 4.640 0.005 0.000 0.268 155 D C 0.686 176.961 176.300 -0.042 0.000 1.153 155 D CA -0.229 53.738 54.000 -0.055 0.000 0.929 155 D CB 0.381 41.136 40.800 -0.075 0.000 1.015 155 D HN 0.527 nan 8.370 nan 0.000 0.502 156 K N 0.935 121.326 120.400 -0.016 0.000 2.211 156 K HA -0.120 4.203 4.320 0.005 0.000 0.203 156 K C 1.745 178.346 176.600 0.001 0.000 1.050 156 K CA 0.552 56.836 56.287 -0.004 0.000 0.945 156 K CB 0.324 32.829 32.500 0.007 0.000 0.732 156 K HN 0.375 nan 8.250 nan 0.000 0.451 157 Q N 1.608 121.409 119.800 0.002 0.000 2.170 157 Q HA -0.147 4.196 4.340 0.005 0.000 0.203 157 Q C 1.066 177.071 176.000 0.008 0.000 0.976 157 Q CA 1.482 57.290 55.803 0.008 0.000 0.858 157 Q CB 0.210 28.954 28.738 0.010 0.000 0.907 157 Q HN 0.132 nan 8.270 nan 0.000 0.433 158 K N 0.100 120.498 120.400 -0.002 0.000 2.372 158 K HA 0.044 4.367 4.320 0.005 0.000 0.200 158 K C -0.067 176.537 176.600 0.006 0.000 1.022 158 K CA 0.167 56.454 56.287 0.001 0.000 1.125 158 K CB 0.390 32.883 32.500 -0.012 0.000 0.855 158 K HN 0.183 nan 8.250 nan 0.000 0.524 159 N N 0.097 118.802 118.700 0.008 0.000 2.735 159 N HA -0.173 4.570 4.740 0.005 0.000 0.248 159 N C -0.536 174.997 175.510 0.039 0.000 1.083 159 N CA 1.082 54.154 53.050 0.037 0.000 0.703 159 N CB -0.962 37.564 38.487 0.066 0.000 1.005 159 N HN 0.459 nan 8.380 nan 0.000 0.550 160 G N -1.211 107.527 108.800 -0.104 0.000 2.871 160 G HA2 0.711 4.675 3.960 0.005 0.000 0.282 160 G HA3 0.711 4.675 3.960 0.005 0.000 0.282 160 G C -0.758 173.812 174.900 -0.549 0.000 1.212 160 G CA -0.250 44.607 45.100 -0.405 0.000 0.812 160 G HN 0.629 nan 8.290 nan 0.000 0.547 161 I N -2.820 117.328 120.570 -0.702 0.000 3.074 161 I HA 0.823 4.996 4.170 0.005 0.000 0.310 161 I C -1.193 174.740 176.117 -0.307 0.000 1.153 161 I CA -1.206 59.792 61.300 -0.504 0.000 0.993 161 I CB 2.598 40.208 38.000 -0.649 0.000 1.237 161 I HN 0.331 nan 8.210 nan 0.000 0.443 162 K N 1.979 122.280 120.400 -0.166 0.000 2.340 162 K HA 0.917 5.240 4.320 0.005 0.000 0.244 162 K C -1.187 175.416 176.600 0.006 0.000 0.973 162 K CA -0.963 55.273 56.287 -0.085 0.000 0.828 162 K CB 2.450 34.965 32.500 0.024 0.000 1.226 162 K HN 0.862 nan 8.250 nan 0.000 0.437 163 A N 1.719 124.583 122.820 0.074 0.000 2.539 163 A HA 0.618 4.941 4.320 0.005 0.000 0.296 163 A C -1.519 176.267 177.584 0.337 0.000 1.073 163 A CA -0.859 51.313 52.037 0.225 0.000 0.700 163 A CB 1.367 20.538 19.000 0.286 0.000 1.296 163 A HN 0.719 nan 8.150 nan 0.000 0.405 164 N N 0.233 119.188 118.700 0.425 0.000 2.287 164 N HA 0.783 5.526 4.740 0.005 0.000 0.289 164 N C -1.618 174.223 175.510 0.551 0.000 1.066 164 N CA -0.004 53.273 53.050 0.379 0.000 0.841 164 N CB 2.416 41.057 38.487 0.258 0.000 1.599 164 N HN 0.704 nan 8.380 nan 0.000 0.476 165 F N -1.188 118.880 119.950 0.196 0.000 2.807 165 F HA 0.533 5.063 4.527 0.005 0.000 0.316 165 F C -1.464 174.372 175.800 0.060 0.000 1.162 165 F CA -1.114 56.982 58.000 0.159 0.000 0.910 165 F CB 1.186 40.252 39.000 0.110 0.000 1.314 165 F HN 0.015 nan 8.300 nan 0.000 0.454 166 K N 2.183 122.680 120.400 0.163 0.000 2.358 166 K HA 0.609 4.932 4.320 0.005 0.000 0.260 166 K C -1.402 175.151 176.600 -0.078 0.000 0.956 166 K CA -0.770 55.513 56.287 -0.007 0.000 0.834 166 K CB 2.102 34.606 32.500 0.008 0.000 1.102 166 K HN 0.432 nan 8.250 nan 0.000 0.431 167 I N 3.218 123.656 120.570 -0.221 0.000 2.353 167 I HA 0.292 4.465 4.170 0.005 0.000 0.293 167 I C 0.097 175.990 176.117 -0.373 0.000 0.992 167 I CA -0.691 60.373 61.300 -0.393 0.000 1.268 167 I CB 1.331 39.020 38.000 -0.518 0.000 1.387 167 I HN 0.465 nan 8.210 nan 0.000 0.478 168 R N 5.416 125.693 120.500 -0.372 0.000 2.239 168 R HA 0.358 4.701 4.340 0.005 0.000 0.332 168 R C -0.645 175.472 176.300 -0.305 0.000 0.988 168 R CA -0.616 55.333 56.100 -0.252 0.000 0.859 168 R CB 0.896 31.117 30.300 -0.132 0.000 1.148 168 R HN 0.462 nan 8.270 nan 0.000 0.482 169 H N 1.941 120.977 119.070 -0.057 0.000 2.527 169 H HA 0.168 4.726 4.556 0.005 0.000 0.321 169 H C -0.092 175.230 175.328 -0.010 0.000 1.087 169 H CA -0.546 55.477 56.048 -0.041 0.000 1.337 169 H CB 0.982 30.773 29.762 0.048 0.000 1.440 169 H HN 0.348 nan 8.280 nan 0.000 0.490 170 N N 3.545 122.311 118.700 0.111 0.000 2.475 170 N HA 0.099 4.842 4.740 0.005 0.000 0.267 170 N C 0.400 175.961 175.510 0.086 0.000 1.169 170 N CA -0.041 53.055 53.050 0.076 0.000 0.947 170 N CB 0.951 39.474 38.487 0.060 0.000 1.061 170 N HN 0.447 nan 8.380 nan 0.000 0.466 171 I N 1.189 121.800 120.570 0.068 0.000 2.532 171 I HA 0.010 4.183 4.170 0.005 0.000 0.292 171 I C 1.889 178.035 176.117 0.049 0.000 1.014 171 I CA -0.464 60.870 61.300 0.055 0.000 1.340 171 I CB 0.923 38.950 38.000 0.045 0.000 1.422 171 I HN 0.580 nan 8.210 nan 0.000 0.528 172 E N 2.901 123.129 120.200 0.046 0.000 2.401 172 E HA -0.236 4.117 4.350 0.005 0.000 0.199 172 E C 0.434 177.055 176.600 0.035 0.000 1.023 172 E CA 1.116 57.542 56.400 0.044 0.000 0.859 172 E CB -0.220 29.506 29.700 0.043 0.000 0.780 172 E HN 0.778 nan 8.360 nan 0.000 0.523 173 D N -0.386 120.033 120.400 0.030 0.000 2.340 173 D HA 0.106 4.749 4.640 0.005 0.000 0.217 173 D C 1.309 177.623 176.300 0.024 0.000 1.081 173 D CA 0.403 54.418 54.000 0.025 0.000 0.842 173 D CB 0.462 41.275 40.800 0.021 0.000 0.934 173 D HN 0.300 nan 8.370 nan 0.000 0.511 174 G N -0.487 108.330 108.800 0.027 0.000 2.175 174 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 174 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 174 G C 0.415 175.329 174.900 0.023 0.000 0.982 174 G CA 0.373 45.488 45.100 0.025 0.000 0.641 174 G HN 0.619 nan 8.290 nan 0.000 0.527 175 S N -1.320 114.395 115.700 0.025 0.000 2.646 175 S HA 0.797 5.270 4.470 0.005 0.000 0.273 175 S C 0.231 174.849 174.600 0.031 0.000 1.168 175 S CA 0.405 58.620 58.200 0.024 0.000 1.013 175 S CB 1.577 64.790 63.200 0.022 0.000 1.098 175 S HN 1.737 nan 8.310 nan 0.000 0.544 176 V N 1.352 121.284 119.914 0.031 0.000 2.841 176 V HA 0.700 4.823 4.120 0.005 0.000 0.310 176 V C -1.473 174.654 176.094 0.055 0.000 1.090 176 V CA -0.643 61.680 62.300 0.039 0.000 0.930 176 V CB 1.887 33.719 31.823 0.016 0.000 1.014 176 V HN 0.909 nan 8.190 nan 0.000 0.425 177 Q N 4.347 124.204 119.800 0.095 0.000 2.398 177 Q HA 0.529 4.872 4.340 0.005 0.000 0.251 177 Q C -1.015 175.067 176.000 0.136 0.000 0.999 177 Q CA -0.313 55.576 55.803 0.143 0.000 0.874 177 Q CB 1.324 30.183 28.738 0.202 0.000 1.215 177 Q HN 0.947 nan 8.270 nan 0.000 0.470 178 L N 3.411 124.678 121.223 0.073 0.000 2.416 178 L HA 0.648 4.991 4.340 0.005 0.000 0.272 178 L C -0.925 175.942 176.870 -0.005 0.000 1.161 178 L CA 0.392 55.234 54.840 0.004 0.000 0.845 178 L CB 0.951 42.998 42.059 -0.020 0.000 1.119 178 L HN 0.733 nan 8.230 nan 0.000 0.464 179 A N 4.641 127.387 122.820 -0.124 0.000 2.483 179 A HA 0.416 4.739 4.320 0.005 0.000 0.308 179 A C -0.877 176.581 177.584 -0.209 0.000 1.291 179 A CA -0.745 51.088 52.037 -0.339 0.000 0.774 179 A CB -0.042 18.715 19.000 -0.405 0.000 1.134 179 A HN 0.715 nan 8.150 nan 0.000 0.471 180 D N 1.824 122.080 120.400 -0.240 0.000 2.351 180 D HA 0.260 4.903 4.640 0.005 0.000 0.251 180 D C -0.607 175.550 176.300 -0.238 0.000 1.137 180 D CA 0.853 54.752 54.000 -0.168 0.000 0.879 180 D CB 0.694 41.407 40.800 -0.146 0.000 1.181 180 D HN 0.559 nan 8.370 nan 0.000 0.448 181 H N 1.286 120.079 119.070 -0.461 0.000 2.481 181 H HA 0.240 4.799 4.556 0.005 0.000 0.333 181 H C -0.884 174.268 175.328 -0.293 0.000 1.066 181 H CA -0.520 55.189 56.048 -0.565 0.000 1.209 181 H CB 0.790 29.721 29.762 -1.385 0.000 1.445 181 H HN 0.289 nan 8.280 nan 0.000 0.488 182 Y N 2.668 122.864 120.300 -0.174 0.000 2.341 182 Y HA 0.379 4.932 4.550 0.004 0.000 0.338 182 Y C -0.867 175.034 175.900 0.002 0.000 0.965 182 Y CA -0.859 57.204 58.100 -0.062 0.000 1.108 182 Y CB 1.381 39.809 38.460 -0.053 0.000 1.180 182 Y HN 0.650 nan 8.280 nan 0.000 0.458 183 Q N 4.768 124.368 119.800 -0.333 0.000 2.372 183 Q HA 0.548 4.891 4.340 0.005 0.000 0.273 183 Q C -1.897 173.869 176.000 -0.390 0.000 1.078 183 Q CA -0.813 54.858 55.803 -0.221 0.000 0.806 183 Q CB 2.009 30.819 28.738 0.121 0.000 1.332 183 Q HN 0.837 nan 8.270 nan 0.000 0.435 184 Q N 2.016 121.652 119.800 -0.273 0.000 2.347 184 Q HA 0.523 4.866 4.340 0.005 0.000 0.271 184 Q C -1.629 174.308 176.000 -0.104 0.000 1.064 184 Q CA -0.788 54.881 55.803 -0.224 0.000 0.800 184 Q CB 2.280 30.878 28.738 -0.234 0.000 1.304 184 Q HN 0.538 nan 8.270 nan 0.000 0.438 185 N N 0.498 119.101 118.700 -0.162 0.000 2.249 185 N HA 0.611 5.354 4.740 0.005 0.000 0.296 185 N C -1.608 173.816 175.510 -0.142 0.000 1.051 185 N CA -0.571 52.412 53.050 -0.112 0.000 0.815 185 N CB 2.427 40.764 38.487 -0.251 0.000 1.487 185 N HN 0.445 nan 8.380 nan 0.000 0.475 186 T N 0.673 115.290 114.554 0.105 0.000 2.912 186 T HA 0.573 4.926 4.350 0.005 0.000 0.299 186 T C -3.003 171.893 174.700 0.327 0.000 1.052 186 T CA -2.192 60.005 62.100 0.160 0.000 0.996 186 T CB 1.277 70.199 68.868 0.089 0.000 1.070 186 T HN 0.175 nan 8.240 nan 0.000 0.465 187 P HA 0.310 nan 4.420 nan 0.000 0.271 187 P C 0.739 178.143 177.300 0.174 0.000 1.218 187 P CA -0.245 63.018 63.100 0.271 0.000 0.780 187 P CB 0.910 32.723 31.700 0.189 0.000 0.901 188 I N 0.650 121.307 120.570 0.145 0.000 2.400 188 I HA 0.020 4.193 4.170 0.005 0.000 0.248 188 I C 1.705 177.864 176.117 0.069 0.000 1.109 188 I CA 0.856 62.213 61.300 0.096 0.000 1.425 188 I CB -0.581 37.465 38.000 0.077 0.000 1.094 188 I HN 0.423 nan 8.210 nan 0.000 0.425 189 G N 0.838 109.674 108.800 0.061 0.000 2.621 189 G HA2 0.125 4.088 3.960 0.005 0.000 0.271 189 G HA3 0.125 4.088 3.960 0.005 0.000 0.271 189 G C -0.291 174.634 174.900 0.041 0.000 1.236 189 G CA -0.076 45.049 45.100 0.042 0.000 0.958 189 G HN 0.394 nan 8.290 nan 0.000 0.512 190 D N -1.584 118.833 120.400 0.029 0.000 2.395 190 D HA 0.250 4.893 4.640 0.005 0.000 0.213 190 D C 1.190 177.501 176.300 0.019 0.000 1.110 190 D CA -0.022 53.994 54.000 0.027 0.000 0.835 190 D CB 0.426 41.239 40.800 0.022 0.000 0.965 190 D HN 0.542 nan 8.370 nan 0.000 0.505 191 G N 1.360 110.167 108.800 0.013 0.000 2.572 191 G HA2 0.427 4.390 3.960 0.005 0.000 0.261 191 G HA3 0.427 4.390 3.960 0.005 0.000 0.261 191 G C -2.110 172.790 174.900 0.001 0.000 1.197 191 G CA -1.095 44.007 45.100 0.002 0.000 0.870 191 G HN -0.013 nan 8.290 nan 0.000 0.548 192 P HA 0.277 nan 4.420 nan 0.000 0.271 192 P C -0.012 177.275 177.300 -0.022 0.000 1.218 192 P CA -0.187 62.910 63.100 -0.005 0.000 0.780 192 P CB 1.269 32.963 31.700 -0.011 0.000 0.901 193 V N 0.241 120.150 119.914 -0.008 0.000 3.113 193 V HA 0.546 4.669 4.120 0.005 0.000 0.316 193 V C -0.289 175.803 176.094 -0.004 0.000 1.125 193 V CA -1.311 60.967 62.300 -0.038 0.000 1.026 193 V CB 1.573 33.386 31.823 -0.016 0.000 1.080 193 V HN 0.262 nan 8.190 nan 0.000 0.444 194 L N 2.337 123.543 121.223 -0.029 0.000 2.276 194 L HA 0.488 4.831 4.340 0.005 0.000 0.286 194 L C -0.599 176.322 176.870 0.085 0.000 1.061 194 L CA -0.288 54.541 54.840 -0.017 0.000 0.807 194 L CB 1.085 43.083 42.059 -0.102 0.000 1.177 194 L HN 0.502 nan 8.230 nan 0.000 0.429 195 L N 6.323 127.581 121.223 0.058 0.000 2.276 195 L HA 0.455 4.798 4.340 0.005 0.000 0.286 195 L C -1.973 174.952 176.870 0.090 0.000 1.024 195 L CA -1.703 53.176 54.840 0.067 0.000 0.826 195 L CB 1.211 43.295 42.059 0.042 0.000 1.211 195 L HN 0.405 nan 8.230 nan 0.000 0.422 196 P HA 0.230 nan 4.420 nan 0.000 0.279 196 P C -1.000 176.469 177.300 0.282 0.000 1.252 196 P CA -0.631 62.655 63.100 0.310 0.000 0.811 196 P CB 1.335 33.254 31.700 0.365 0.000 1.035 197 D N 0.718 121.316 120.400 0.330 0.000 2.361 197 D HA 0.079 4.722 4.640 0.005 0.000 0.239 197 D C 0.324 176.721 176.300 0.161 0.000 1.200 197 D CA 0.252 54.329 54.000 0.128 0.000 0.915 197 D CB 0.009 40.811 40.800 0.003 0.000 1.170 197 D HN 0.249 nan 8.370 nan 0.000 0.444 198 N N 1.879 120.655 118.700 0.128 0.000 2.357 198 N HA 0.023 4.766 4.740 0.005 0.000 0.257 198 N C 0.169 175.806 175.510 0.212 0.000 1.250 198 N CA 0.637 53.776 53.050 0.149 0.000 0.862 198 N CB 0.106 38.660 38.487 0.112 0.000 1.066 198 N HN 0.486 nan 8.380 nan 0.000 0.468 199 H N -0.707 118.417 119.070 0.090 0.000 2.883 199 H HA 0.384 4.943 4.556 0.005 0.000 0.277 199 H C -1.371 174.051 175.328 0.156 0.000 1.451 199 H CA -0.879 55.208 56.048 0.065 0.000 1.157 199 H CB 0.619 30.329 29.762 -0.086 0.000 1.851 199 H HN 0.519 nan 8.280 nan 0.000 0.566 200 Y N -0.390 119.870 120.300 -0.066 0.000 2.609 200 Y HA 0.682 5.235 4.550 0.005 0.000 0.342 200 Y C -1.565 174.214 175.900 -0.202 0.000 1.058 200 Y CA -1.502 56.432 58.100 -0.276 0.000 1.055 200 Y CB 1.600 39.780 38.460 -0.466 0.000 1.292 200 Y HN 0.482 nan 8.280 nan 0.000 0.476 201 L N 2.848 123.984 121.223 -0.145 0.000 2.265 201 L HA 0.453 4.796 4.340 0.005 0.000 0.289 201 L C 0.114 176.899 176.870 -0.142 0.000 1.033 201 L CA -0.846 53.879 54.840 -0.193 0.000 0.814 201 L CB 1.710 43.650 42.059 -0.198 0.000 1.203 201 L HN 0.797 nan 8.230 nan 0.000 0.423 202 S N 2.302 117.943 115.700 -0.099 0.000 2.448 202 S HA 0.401 4.874 4.470 0.005 0.000 0.279 202 S C -0.102 174.406 174.600 -0.153 0.000 1.195 202 S CA -0.300 57.864 58.200 -0.061 0.000 1.051 202 S CB 0.245 63.468 63.200 0.038 0.000 0.948 202 S HN 0.598 nan 8.310 nan 0.000 0.493 203 T N 5.588 119.971 114.554 -0.285 0.000 2.841 203 T HA 0.488 4.841 4.350 0.005 0.000 0.283 203 T C -1.030 173.576 174.700 -0.156 0.000 1.000 203 T CA -0.651 61.273 62.100 -0.292 0.000 0.977 203 T CB 1.539 70.044 68.868 -0.604 0.000 0.979 203 T HN 0.661 nan 8.240 nan 0.000 0.446 204 Q N 1.407 121.205 119.800 -0.004 0.000 2.304 204 Q HA 0.654 4.997 4.340 0.005 0.000 0.270 204 Q C -1.170 174.894 176.000 0.107 0.000 1.035 204 Q CA -0.669 55.188 55.803 0.089 0.000 0.781 204 Q CB 2.211 31.024 28.738 0.126 0.000 1.261 204 Q HN 0.598 nan 8.270 nan 0.000 0.444 205 S N 1.059 116.832 115.700 0.122 0.000 2.557 205 S HA 0.863 5.336 4.470 0.005 0.000 0.291 205 S C -1.247 173.383 174.600 0.051 0.000 1.116 205 S CA -0.838 57.373 58.200 0.018 0.000 0.992 205 S CB 1.748 64.841 63.200 -0.179 0.000 1.028 205 S HN 0.633 nan 8.310 nan 0.000 0.484 206 A N 3.365 126.185 122.820 0.001 0.000 2.330 206 A HA 0.787 5.110 4.320 0.005 0.000 0.313 206 A C -0.864 176.687 177.584 -0.055 0.000 1.124 206 A CA -0.670 51.372 52.037 0.008 0.000 0.774 206 A CB 0.550 19.576 19.000 0.044 0.000 1.198 206 A HN 0.791 nan 8.150 nan 0.000 0.465 207 L N 2.409 123.568 121.223 -0.106 0.000 2.325 207 L HA 0.765 5.108 4.340 0.005 0.000 0.278 207 L C 0.521 177.362 176.870 -0.048 0.000 1.023 207 L CA -0.396 54.316 54.840 -0.212 0.000 0.811 207 L CB 1.816 43.480 42.059 -0.659 0.000 1.249 207 L HN 0.923 nan 8.230 nan 0.000 0.431 208 S N 1.396 117.156 115.700 0.100 0.000 2.752 208 S HA 0.691 5.164 4.470 0.005 0.000 0.284 208 S C -1.338 173.369 174.600 0.179 0.000 1.189 208 S CA -1.118 57.201 58.200 0.199 0.000 0.835 208 S CB 2.508 65.763 63.200 0.092 0.000 1.192 208 S HN 0.374 nan 8.310 nan 0.000 0.506 209 K N 0.978 121.441 120.400 0.105 0.000 2.375 209 K HA 0.502 4.825 4.320 0.005 0.000 0.249 209 K C -1.696 175.029 176.600 0.208 0.000 0.942 209 K CA -0.516 55.831 56.287 0.100 0.000 0.806 209 K CB 1.786 34.269 32.500 -0.029 0.000 1.227 209 K HN 0.805 nan 8.250 nan 0.000 0.430 210 D N 3.362 123.992 120.400 0.385 0.000 2.316 210 D HA 0.140 4.783 4.640 0.005 0.000 0.245 210 D C -1.434 174.884 176.300 0.031 0.000 1.171 210 D CA -2.049 51.995 54.000 0.073 0.000 0.856 210 D CB 1.214 41.945 40.800 -0.114 0.000 1.090 210 D HN 0.091 nan 8.370 nan 0.000 0.476 211 P HA -0.075 nan 4.420 nan 0.000 0.225 211 P C 0.403 177.693 177.300 -0.017 0.000 1.148 211 P CA 0.566 63.672 63.100 0.010 0.000 0.779 211 P CB 0.467 32.170 31.700 0.006 0.000 0.780 212 N N -0.134 118.537 118.700 -0.048 0.000 2.336 212 N HA -0.002 4.741 4.740 0.005 0.000 0.189 212 N C 0.313 175.765 175.510 -0.097 0.000 1.113 212 N CA 0.350 53.364 53.050 -0.061 0.000 0.858 212 N CB 0.208 38.660 38.487 -0.057 0.000 0.970 212 N HN 0.227 nan 8.380 nan 0.000 0.471 213 E N 1.025 121.129 120.200 -0.161 0.000 2.134 213 E HA 0.202 4.555 4.350 0.005 0.000 0.278 213 E C 0.327 176.849 176.600 -0.131 0.000 0.959 213 E CA -0.159 56.084 56.400 -0.261 0.000 0.783 213 E CB 0.986 30.260 29.700 -0.711 0.000 1.095 213 E HN -0.103 nan 8.360 nan 0.000 0.399 214 K N 2.998 123.359 120.400 -0.066 0.000 2.323 214 K HA 0.193 4.516 4.320 0.005 0.000 0.197 214 K C 0.292 176.919 176.600 0.045 0.000 1.043 214 K CA 0.060 56.348 56.287 0.001 0.000 0.997 214 K CB 0.376 32.874 32.500 -0.003 0.000 0.807 214 K HN 0.338 nan 8.250 nan 0.000 0.497 215 R N 1.578 122.101 120.500 0.038 0.000 2.679 215 R HA 0.025 4.368 4.340 0.005 0.000 0.269 215 R C -0.137 176.308 176.300 0.243 0.000 1.076 215 R CA -0.404 55.761 56.100 0.107 0.000 1.160 215 R CB 0.285 30.638 30.300 0.087 0.000 1.054 215 R HN -0.051 nan 8.270 nan 0.000 0.507 216 D N 1.921 122.474 120.400 0.255 0.000 2.401 216 D HA 0.011 4.654 4.640 0.005 0.000 0.254 216 D C -0.493 176.119 176.300 0.521 0.000 1.192 216 D CA 0.650 54.866 54.000 0.361 0.000 0.885 216 D CB 0.333 41.316 40.800 0.305 0.000 1.147 216 D HN 0.533 nan 8.370 nan 0.000 0.478 217 H N 1.487 120.641 119.070 0.141 0.000 2.948 217 H HA 0.509 5.068 4.556 0.005 0.000 0.315 217 H C -1.661 173.103 175.328 -0.940 0.000 1.360 217 H CA -1.123 54.766 56.048 -0.266 0.000 1.125 217 H CB 0.903 30.596 29.762 -0.115 0.000 1.844 217 H HN 0.413 nan 8.280 nan 0.000 0.529 218 M N 2.259 121.296 119.600 -0.938 0.000 2.271 218 M HA 0.426 4.909 4.480 0.005 0.000 0.285 218 M C -2.056 174.168 176.300 -0.127 0.000 1.059 218 M CA -0.761 54.145 55.300 -0.658 0.000 0.940 218 M CB 2.018 34.107 32.600 -0.853 0.000 1.636 218 M HN 0.384 nan 8.290 nan 0.000 0.460 219 V N 5.263 125.163 119.914 -0.024 0.000 2.394 219 V HA 0.540 4.663 4.120 0.005 0.000 0.282 219 V C -0.835 175.255 176.094 -0.006 0.000 1.031 219 V CA -0.693 61.607 62.300 -0.000 0.000 0.881 219 V CB 1.439 33.277 31.823 0.026 0.000 0.982 219 V HN 0.758 nan 8.190 nan 0.000 0.451 220 L N 6.411 127.625 121.223 -0.016 0.000 2.356 220 L HA 0.729 5.072 4.340 0.005 0.000 0.277 220 L C -1.065 175.755 176.870 -0.083 0.000 0.996 220 L CA -0.443 54.383 54.840 -0.022 0.000 0.822 220 L CB 1.659 43.776 42.059 0.097 0.000 1.256 220 L HN 0.613 nan 8.230 nan 0.000 0.413 221 L N 4.628 125.791 121.223 -0.099 0.000 2.325 221 L HA 0.656 4.999 4.340 0.005 0.000 0.281 221 L C -0.899 175.850 176.870 -0.202 0.000 1.004 221 L CA 0.141 54.882 54.840 -0.166 0.000 0.823 221 L CB 1.418 43.416 42.059 -0.102 0.000 1.236 221 L HN 0.823 nan 8.230 nan 0.000 0.415 222 E N 3.952 123.948 120.200 -0.340 0.000 2.272 222 E HA 0.516 4.869 4.350 0.005 0.000 0.269 222 E C -1.845 174.444 176.600 -0.518 0.000 0.877 222 E CA -0.588 55.651 56.400 -0.269 0.000 0.755 222 E CB 1.382 30.988 29.700 -0.157 0.000 1.192 222 E HN 0.524 nan 8.360 nan 0.000 0.422 223 F N 2.698 122.635 119.950 -0.021 0.000 2.482 223 F HA 0.507 5.037 4.527 0.005 0.000 0.331 223 F C -0.633 175.139 175.800 -0.046 0.000 1.115 223 F CA -0.789 57.201 58.000 -0.015 0.000 0.955 223 F CB 1.944 40.941 39.000 -0.006 0.000 1.136 223 F HN 0.136 nan 8.300 nan 0.000 0.452 224 V N 2.199 122.180 119.914 0.111 0.000 2.577 224 V HA 0.577 4.700 4.120 0.005 0.000 0.303 224 V C -0.681 175.403 176.094 -0.016 0.000 1.042 224 V CA -0.638 61.660 62.300 -0.004 0.000 0.872 224 V CB 2.050 33.837 31.823 -0.060 0.000 0.998 224 V HN 0.795 nan 8.190 nan 0.000 0.423 225 T N 3.515 118.020 114.554 -0.082 0.000 2.879 225 T HA 0.698 5.051 4.350 0.005 0.000 0.290 225 T C 0.077 174.611 174.700 -0.276 0.000 0.993 225 T CA -0.317 61.700 62.100 -0.138 0.000 0.975 225 T CB 1.767 70.585 68.868 -0.083 0.000 0.981 225 T HN 0.964 nan 8.240 nan 0.000 0.439 226 A N 2.456 125.006 122.820 -0.450 0.000 2.425 226 A HA 0.846 5.169 4.320 0.005 0.000 0.249 226 A C 0.380 177.683 177.584 -0.467 0.000 1.084 226 A CA -0.208 51.468 52.037 -0.601 0.000 0.781 226 A CB 0.024 18.256 19.000 -1.279 0.000 1.019 226 A HN 1.262 nan 8.150 nan 0.000 0.490 227 A N 0.051 122.532 122.820 -0.565 0.000 2.557 227 A HA 0.801 5.124 4.320 0.005 0.000 0.292 227 A C 0.612 177.819 177.584 -0.628 0.000 1.139 227 A CA -0.015 51.676 52.037 -0.577 0.000 0.665 227 A CB 0.197 18.805 19.000 -0.655 0.000 1.285 227 A HN 2.635 nan 8.150 nan 0.000 0.433 228 G N -1.345 107.277 108.800 -0.298 0.000 2.176 228 G HA2 -0.100 3.863 3.960 0.005 0.000 0.232 228 G HA3 -0.100 3.863 3.960 0.005 0.000 0.232 228 G C -0.133 174.807 174.900 0.066 0.000 0.986 228 G CA 0.257 45.361 45.100 0.007 0.000 0.643 228 G HN 1.086 nan 8.290 nan 0.000 0.522 229 I N 2.216 122.812 120.570 0.043 0.000 2.410 229 I HA 0.475 4.648 4.170 0.005 0.000 0.286 229 I C 0.725 176.970 176.117 0.215 0.000 1.009 229 I CA -0.269 61.077 61.300 0.077 0.000 1.111 229 I CB 1.946 39.923 38.000 -0.038 0.000 1.262 229 I HN 0.258 nan 8.210 nan 0.000 0.443 230 T N 2.387 117.016 114.554 0.125 0.000 2.910 230 T HA 0.547 4.900 4.350 0.005 0.000 0.279 230 T C -0.144 174.603 174.700 0.078 0.000 0.989 230 T CA -0.547 61.604 62.100 0.085 0.000 0.968 230 T CB 1.577 70.299 68.868 -0.244 0.000 1.135 230 T HN 0.604 nan 8.240 nan 0.000 0.562 231 H N 0.000 119.010 119.070 -0.100 0.000 2.539 231 H HA 0.000 4.559 4.556 0.005 0.000 0.296 231 H CA 0.000 55.980 56.048 -0.113 0.000 1.023 231 H CB 0.000 29.576 29.762 -0.310 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496