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 1fwr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFQFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP KGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.096 176.300 -0.339 0.000 1.140 1 M CA 0.000 54.908 55.300 -0.653 0.000 0.988 1 M CB 0.000 31.633 32.600 -1.612 0.000 1.302 2 K N 0.165 120.425 120.400 -0.234 0.000 2.519 2 K HA 0.010 4.331 4.320 0.001 0.000 0.196 2 K C 0.175 176.739 176.600 -0.060 0.000 1.041 2 K CA 1.698 57.919 56.287 -0.111 0.000 0.954 2 K CB -0.173 32.276 32.500 -0.085 0.000 0.774 2 K HN 0.722 nan 8.250 nan 0.000 0.480 3 N N -0.605 118.042 118.700 -0.090 0.000 2.184 3 N HA 0.057 4.798 4.740 0.001 0.000 0.206 3 N C -0.933 174.759 175.510 0.302 0.000 1.151 3 N CA -0.515 52.579 53.050 0.073 0.000 0.878 3 N CB 0.353 38.894 38.487 0.089 0.000 1.014 3 N HN 0.110 nan 8.380 nan 0.000 0.512 4 W N 1.983 123.282 121.300 -0.001 0.000 2.316 4 W HA 0.350 5.011 4.660 0.001 0.000 0.308 4 W C 1.194 177.712 176.519 -0.001 0.000 1.106 4 W CA -1.342 56.002 57.345 -0.002 0.000 1.262 4 W CB 1.100 30.556 29.460 -0.006 0.000 1.233 4 W HN -0.129 nan 8.180 nan 0.000 0.447 5 K N 1.948 122.467 120.400 0.199 0.000 2.002 5 K HA -0.117 4.203 4.320 0.001 0.000 0.209 5 K C 1.010 177.671 176.600 0.101 0.000 1.048 5 K CA 1.541 57.895 56.287 0.111 0.000 0.930 5 K CB -0.295 32.245 32.500 0.066 0.000 0.714 5 K HN 0.399 nan 8.250 nan 0.000 0.438 6 T N -0.922 113.686 114.554 0.089 0.000 2.867 6 T HA 0.478 4.829 4.350 0.001 0.000 0.282 6 T C 0.040 174.803 174.700 0.104 0.000 1.000 6 T CA -0.580 61.559 62.100 0.066 0.000 1.042 6 T CB 1.368 70.252 68.868 0.026 0.000 0.973 6 T HN 0.237 nan 8.240 nan 0.000 0.465 7 S N 2.461 118.220 115.700 0.099 0.000 2.614 7 S HA 0.539 5.010 4.470 0.001 0.000 0.265 7 S C 1.706 176.346 174.600 0.067 0.000 1.303 7 S CA -0.441 57.843 58.200 0.141 0.000 1.000 7 S CB 0.656 63.910 63.200 0.089 0.000 0.935 7 S HN 1.177 nan 8.310 nan 0.000 0.551 8 A N 0.472 123.353 122.820 0.102 0.000 1.968 8 A HA -0.023 4.298 4.320 0.001 0.000 0.217 8 A C 2.093 179.640 177.584 -0.062 0.000 1.169 8 A CA 1.433 53.458 52.037 -0.021 0.000 0.638 8 A CB -1.038 17.974 19.000 0.019 0.000 0.812 8 A HN 1.020 nan 8.150 nan 0.000 0.446 9 E N 0.728 120.914 120.200 -0.023 0.000 2.077 9 E HA -0.184 4.167 4.350 0.001 0.000 0.193 9 E C 2.147 178.720 176.600 -0.046 0.000 0.989 9 E CA 1.690 58.069 56.400 -0.035 0.000 0.800 9 E CB -0.143 29.550 29.700 -0.012 0.000 0.746 9 E HN 0.711 nan 8.360 nan 0.000 0.452 10 S N 0.763 116.441 115.700 -0.036 0.000 2.382 10 S HA -0.166 4.305 4.470 0.001 0.000 0.228 10 S C 2.011 176.559 174.600 -0.086 0.000 1.027 10 S CA 1.038 59.212 58.200 -0.042 0.000 0.991 10 S CB -0.376 62.811 63.200 -0.022 0.000 0.823 10 S HN 0.254 nan 8.310 nan 0.000 0.469 11 I N 2.196 122.682 120.570 -0.140 0.000 2.208 11 I HA -0.080 4.090 4.170 0.001 0.000 0.245 11 I C 2.318 178.284 176.117 -0.253 0.000 1.097 11 I CA 1.204 62.344 61.300 -0.266 0.000 1.363 11 I CB -1.319 36.409 38.000 -0.454 0.000 1.051 11 I HN 0.360 nan 8.210 nan 0.000 0.413 12 L N 0.129 121.244 121.223 -0.180 0.000 2.341 12 L HA -0.056 4.284 4.340 0.001 0.000 0.214 12 L C 2.229 179.060 176.870 -0.065 0.000 1.115 12 L CA 1.206 55.972 54.840 -0.124 0.000 0.820 12 L CB -0.736 41.271 42.059 -0.086 0.000 0.944 12 L HN 0.323 nan 8.230 nan 0.000 0.452 13 T N -5.991 108.531 114.554 -0.054 0.000 3.081 13 T HA -0.013 4.338 4.350 0.001 0.000 0.250 13 T C 1.667 176.352 174.700 -0.025 0.000 1.100 13 T CA 0.458 62.543 62.100 -0.025 0.000 1.038 13 T CB -0.109 68.750 68.868 -0.015 0.000 0.962 13 T HN 0.037 nan 8.240 nan 0.000 0.516 14 T N 1.451 115.978 114.554 -0.045 0.000 2.759 14 T HA 0.260 4.611 4.350 0.001 0.000 0.269 14 T C 1.009 175.698 174.700 -0.019 0.000 1.042 14 T CA 1.376 63.455 62.100 -0.035 0.000 1.140 14 T CB -0.475 68.361 68.868 -0.054 0.000 0.864 14 T HN 0.767 nan 8.240 nan 0.000 0.455 15 G N 0.012 108.800 108.800 -0.020 0.000 2.646 15 G HA2 0.480 4.441 3.960 0.001 0.000 0.291 15 G HA3 0.480 4.441 3.960 0.001 0.000 0.291 15 G C -2.465 172.444 174.900 0.016 0.000 1.445 15 G CA -0.890 44.211 45.100 0.002 0.000 0.814 15 G HN -0.217 nan 8.290 nan 0.000 0.495 16 P HA 0.079 nan 4.420 nan 0.000 0.229 16 P C 0.191 177.554 177.300 0.106 0.000 1.160 16 P CA 0.525 63.673 63.100 0.080 0.000 0.777 16 P CB 0.596 32.356 31.700 0.100 0.000 0.814 17 V N 0.478 120.431 119.914 0.065 0.000 2.588 17 V HA 0.279 4.400 4.120 0.001 0.000 0.304 17 V C -0.200 175.862 176.094 -0.054 0.000 1.042 17 V CA -0.846 61.464 62.300 0.016 0.000 0.877 17 V CB 2.835 34.651 31.823 -0.012 0.000 0.996 17 V HN -0.326 nan 8.190 nan 0.000 0.425 18 V N 6.626 126.492 119.914 -0.081 0.000 2.326 18 V HA 0.391 4.512 4.120 0.001 0.000 0.281 18 V C -2.259 173.762 176.094 -0.122 0.000 1.015 18 V CA -1.721 60.530 62.300 -0.082 0.000 0.823 18 V CB 2.010 33.793 31.823 -0.066 0.000 1.009 18 V HN 0.741 nan 8.190 nan 0.000 0.436 19 P HA 0.160 nan 4.420 nan 0.000 0.276 19 P C -0.491 176.748 177.300 -0.101 0.000 1.235 19 P CA -0.003 62.990 63.100 -0.179 0.000 0.772 19 P CB 1.583 33.181 31.700 -0.170 0.000 0.871 20 V N 6.176 126.024 119.914 -0.111 0.000 2.284 20 V HA 0.192 4.313 4.120 0.001 0.000 0.260 20 V C 0.799 176.856 176.094 -0.061 0.000 1.084 20 V CA -0.394 61.867 62.300 -0.065 0.000 0.894 20 V CB -0.271 31.518 31.823 -0.057 0.000 1.119 20 V HN 0.407 nan 8.190 nan 0.000 0.484 21 I N 4.386 124.926 120.570 -0.050 0.000 2.474 21 I HA 0.307 4.478 4.170 0.001 0.000 0.287 21 I C -0.097 176.001 176.117 -0.033 0.000 1.048 21 I CA -0.248 61.027 61.300 -0.041 0.000 1.383 21 I CB 1.499 39.480 38.000 -0.032 0.000 1.412 21 I HN 0.208 nan 8.210 nan 0.000 0.531 22 V N 7.196 127.096 119.914 -0.023 0.000 2.350 22 V HA 0.295 4.416 4.120 0.001 0.000 0.285 22 V C -0.149 175.941 176.094 -0.007 0.000 1.014 22 V CA -0.642 61.647 62.300 -0.018 0.000 0.831 22 V CB 1.622 33.438 31.823 -0.012 0.000 1.000 22 V HN 0.399 nan 8.190 nan 0.000 0.433 23 V N 5.914 125.824 119.914 -0.008 0.000 2.347 23 V HA 0.376 4.497 4.120 0.001 0.000 0.280 23 V C 0.778 176.869 176.094 -0.006 0.000 1.021 23 V CA -0.499 61.804 62.300 0.005 0.000 0.847 23 V CB 1.248 33.074 31.823 0.005 0.000 0.990 23 V HN 0.844 nan 8.190 nan 0.000 0.444 24 K N 2.472 122.870 120.400 -0.003 0.000 2.202 24 K HA 0.220 4.540 4.320 0.001 0.000 0.201 24 K C 0.315 176.889 176.600 -0.043 0.000 1.051 24 K CA 0.529 56.805 56.287 -0.019 0.000 0.977 24 K CB 0.363 32.856 32.500 -0.012 0.000 0.792 24 K HN 0.439 nan 8.250 nan 0.000 0.469 25 K N 1.841 122.200 120.400 -0.070 0.000 2.367 25 K HA 0.124 4.445 4.320 0.001 0.000 0.263 25 K C 0.299 176.823 176.600 -0.126 0.000 1.000 25 K CA -0.228 55.973 56.287 -0.144 0.000 0.891 25 K CB 1.724 34.043 32.500 -0.301 0.000 1.117 25 K HN -0.099 nan 8.250 nan 0.000 0.443 26 L N 3.418 124.592 121.223 -0.081 0.000 2.137 26 L HA -0.227 4.113 4.340 0.001 0.000 0.213 26 L C 1.488 178.339 176.870 -0.032 0.000 1.085 26 L CA 2.014 56.827 54.840 -0.045 0.000 0.760 26 L CB -0.222 41.813 42.059 -0.040 0.000 0.893 26 L HN 0.662 nan 8.230 nan 0.000 0.434 27 E N -1.566 118.585 120.200 -0.082 0.000 2.333 27 E HA -0.205 4.146 4.350 0.001 0.000 0.198 27 E C 1.401 178.081 176.600 0.134 0.000 1.007 27 E CA 1.179 57.563 56.400 -0.026 0.000 0.845 27 E CB -0.177 29.476 29.700 -0.079 0.000 0.766 27 E HN 0.756 nan 8.360 nan 0.000 0.507 28 H N -1.160 117.952 119.070 0.071 0.000 2.551 28 H HA 0.246 4.802 4.556 0.001 0.000 0.271 28 H C 1.946 177.348 175.328 0.123 0.000 0.984 28 H CA -0.065 56.068 56.048 0.141 0.000 1.164 28 H CB 0.522 30.356 29.762 0.120 0.000 1.437 28 H HN 0.127 nan 8.280 nan 0.000 0.550 29 A N 0.850 123.770 122.820 0.166 0.000 1.851 29 A HA -0.162 4.159 4.320 0.001 0.000 0.216 29 A C 2.425 180.053 177.584 0.073 0.000 1.195 29 A CA 1.695 53.788 52.037 0.093 0.000 0.622 29 A CB -0.885 18.138 19.000 0.038 0.000 0.831 29 A HN 0.190 nan 8.150 nan 0.000 0.444 30 V N 1.283 121.224 119.914 0.045 0.000 2.261 30 V HA -0.149 3.972 4.120 0.001 0.000 0.246 30 V C -0.069 176.011 176.094 -0.024 0.000 1.047 30 V CA 2.361 64.664 62.300 0.005 0.000 1.015 30 V CB -1.652 30.162 31.823 -0.015 0.000 0.642 30 V HN 0.490 nan 8.190 nan 0.000 0.446 31 P HA -0.230 nan 4.420 nan 0.000 0.218 31 P C 1.879 179.119 177.300 -0.101 0.000 1.148 31 P CA 1.807 64.725 63.100 -0.304 0.000 0.822 31 P CB -0.114 31.161 31.700 -0.708 0.000 0.784 32 M N -0.073 119.654 119.600 0.212 0.000 2.099 32 M HA -0.082 4.399 4.480 0.001 0.000 0.262 32 M C 2.149 178.517 176.300 0.114 0.000 1.067 32 M CA 2.120 57.582 55.300 0.270 0.000 1.124 32 M CB -0.579 32.140 32.600 0.198 0.000 1.353 32 M HN -0.105 nan 8.290 nan 0.000 0.410 33 A N 0.788 123.644 122.820 0.060 0.000 1.940 33 A HA -0.199 4.122 4.320 0.001 0.000 0.219 33 A C 2.053 179.646 177.584 0.015 0.000 1.176 33 A CA 1.963 54.016 52.037 0.027 0.000 0.631 33 A CB -0.603 18.404 19.000 0.012 0.000 0.814 33 A HN 0.623 nan 8.150 nan 0.000 0.446 34 K N -0.450 119.950 120.400 -0.000 0.000 2.103 34 K HA 0.027 4.348 4.320 0.001 0.000 0.204 34 K C 2.319 178.920 176.600 0.003 0.000 1.052 34 K CA 0.926 57.203 56.287 -0.016 0.000 0.945 34 K CB -0.285 32.182 32.500 -0.056 0.000 0.722 34 K HN 0.434 nan 8.250 nan 0.000 0.443 35 A N 1.530 124.371 122.820 0.035 0.000 1.902 35 A HA -0.140 4.180 4.320 0.001 0.000 0.217 35 A C 2.119 179.730 177.584 0.045 0.000 1.181 35 A CA 1.278 53.357 52.037 0.070 0.000 0.623 35 A CB -0.624 18.483 19.000 0.178 0.000 0.818 35 A HN 0.143 nan 8.150 nan 0.000 0.443 36 L N -0.647 120.597 121.223 0.035 0.000 2.056 36 L HA -0.147 4.194 4.340 0.001 0.000 0.207 36 L C 2.527 179.403 176.870 0.009 0.000 1.078 36 L CA 1.035 55.883 54.840 0.013 0.000 0.749 36 L CB -0.561 41.498 42.059 -0.000 0.000 0.901 36 L HN 0.239 nan 8.230 nan 0.000 0.433 37 V N 0.191 120.110 119.914 0.010 0.000 2.343 37 V HA -0.297 3.823 4.120 0.001 0.000 0.247 37 V C 2.731 178.831 176.094 0.009 0.000 1.051 37 V CA 1.790 64.094 62.300 0.007 0.000 1.036 37 V CB -0.926 30.900 31.823 0.004 0.000 0.654 37 V HN 0.493 nan 8.190 nan 0.000 0.451 38 A N 0.364 123.190 122.820 0.011 0.000 2.019 38 A HA -0.049 4.271 4.320 0.001 0.000 0.219 38 A C 2.215 179.810 177.584 0.018 0.000 1.164 38 A CA 1.689 53.734 52.037 0.012 0.000 0.644 38 A CB -0.771 18.236 19.000 0.013 0.000 0.805 38 A HN 0.570 nan 8.150 nan 0.000 0.449 39 G N -2.417 106.394 108.800 0.020 0.000 2.985 39 G HA2 0.374 4.335 3.960 0.001 0.000 0.209 39 G HA3 0.374 4.335 3.960 0.001 0.000 0.209 39 G C 1.076 175.990 174.900 0.023 0.000 1.165 39 G CA 0.544 45.658 45.100 0.024 0.000 0.776 39 G HN 1.594 nan 8.290 nan 0.000 0.541 40 G N -1.346 107.464 108.800 0.018 0.000 2.179 40 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 40 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 40 G C 0.108 175.015 174.900 0.012 0.000 0.990 40 G CA 0.054 45.165 45.100 0.018 0.000 0.646 40 G HN 0.713 nan 8.290 nan 0.000 0.517 41 V N 1.156 121.073 119.914 0.005 0.000 2.333 41 V HA 0.540 4.661 4.120 0.001 0.000 0.274 41 V C 1.064 177.156 176.094 -0.002 0.000 1.028 41 V CA -0.137 62.160 62.300 -0.006 0.000 0.851 41 V CB 1.183 32.991 31.823 -0.025 0.000 1.000 41 V HN 0.381 nan 8.190 nan 0.000 0.456 42 R N 2.983 123.483 120.500 0.000 0.000 2.365 42 R HA 0.275 4.615 4.340 0.001 0.000 0.223 42 R C -0.063 176.251 176.300 0.023 0.000 0.899 42 R CA 0.022 56.128 56.100 0.009 0.000 1.059 42 R CB 0.430 30.734 30.300 0.008 0.000 1.086 42 R HN 0.483 nan 8.270 nan 0.000 0.522 43 V N 3.128 123.049 119.914 0.013 0.000 2.348 43 V HA 0.325 4.446 4.120 0.001 0.000 0.270 43 V C -0.488 175.656 176.094 0.082 0.000 1.037 43 V CA -0.496 61.828 62.300 0.040 0.000 0.872 43 V CB 0.949 32.729 31.823 -0.072 0.000 1.002 43 V HN 0.158 nan 8.190 nan 0.000 0.464 44 L N 4.497 125.817 121.223 0.162 0.000 2.313 44 L HA 0.619 4.960 4.340 0.001 0.000 0.283 44 L C 0.112 177.084 176.870 0.169 0.000 1.013 44 L CA -0.409 54.499 54.840 0.113 0.000 0.816 44 L CB 1.917 44.000 42.059 0.041 0.000 1.236 44 L HN 0.558 nan 8.230 nan 0.000 0.419 45 E N 3.195 123.468 120.200 0.122 0.000 2.035 45 E HA 0.323 4.674 4.350 0.001 0.000 0.271 45 E C -1.314 175.266 176.600 -0.034 0.000 0.953 45 E CA -0.587 55.858 56.400 0.074 0.000 0.777 45 E CB 1.512 31.283 29.700 0.117 0.000 1.104 45 E HN 0.390 nan 8.360 nan 0.000 0.408 46 V N 5.100 124.957 119.914 -0.096 0.000 2.368 46 V HA 0.106 4.226 4.120 0.001 0.000 0.266 46 V C 0.615 176.652 176.094 -0.096 0.000 1.045 46 V CA -0.516 61.733 62.300 -0.086 0.000 0.899 46 V CB 0.756 32.523 31.823 -0.093 0.000 1.006 46 V HN 0.745 nan 8.190 nan 0.000 0.470 47 T N 3.686 118.196 114.554 -0.073 0.000 2.884 47 T HA 0.433 4.784 4.350 0.001 0.000 0.298 47 T C 0.061 174.720 174.700 -0.070 0.000 0.998 47 T CA -0.607 61.447 62.100 -0.076 0.000 1.124 47 T CB 0.571 69.399 68.868 -0.067 0.000 0.931 47 T HN 0.384 nan 8.240 nan 0.000 0.531 48 L N 3.804 124.982 121.223 -0.074 0.000 2.382 48 L HA 0.283 4.624 4.340 0.001 0.000 0.259 48 L C 1.562 178.402 176.870 -0.051 0.000 1.291 48 L CA -0.106 54.696 54.840 -0.063 0.000 1.176 48 L CB -0.552 41.467 42.059 -0.067 0.000 1.373 48 L HN 0.710 nan 8.230 nan 0.000 0.426 49 R N 0.073 120.547 120.500 -0.043 0.000 2.541 49 R HA 0.159 4.500 4.340 0.001 0.000 0.332 49 R C 0.160 176.444 176.300 -0.027 0.000 0.951 49 R CA 0.077 56.157 56.100 -0.033 0.000 1.136 49 R CB 1.261 31.543 30.300 -0.030 0.000 1.449 49 R HN 0.511 nan 8.270 nan 0.000 0.531 50 T N -2.660 111.876 114.554 -0.030 0.000 2.896 50 T HA 0.156 4.507 4.350 0.001 0.000 0.297 50 T C 1.028 175.710 174.700 -0.029 0.000 1.108 50 T CA -0.894 61.191 62.100 -0.027 0.000 1.004 50 T CB 2.447 71.300 68.868 -0.025 0.000 1.159 50 T HN 0.152 nan 8.240 nan 0.000 0.499 51 E N -0.208 119.976 120.200 -0.027 0.000 2.118 51 E HA -0.182 4.169 4.350 0.001 0.000 0.195 51 E C 1.761 178.342 176.600 -0.031 0.000 0.992 51 E CA 1.659 58.043 56.400 -0.028 0.000 0.804 51 E CB -0.658 29.026 29.700 -0.025 0.000 0.741 51 E HN 0.770 nan 8.360 nan 0.000 0.458 52 C N -0.563 118.718 119.300 -0.032 0.000 2.673 52 C HA 0.675 5.135 4.460 0.001 0.000 0.274 52 C C 2.525 177.493 174.990 -0.037 0.000 1.276 52 C CA -0.424 58.574 59.018 -0.034 0.000 1.701 52 C CB -0.591 27.129 27.740 -0.035 0.000 1.836 52 C HN 0.480 nan 8.230 nan 0.000 0.596 53 A N 2.064 124.860 122.820 -0.040 0.000 1.884 53 A HA -0.111 4.210 4.320 0.001 0.000 0.219 53 A C 2.358 179.908 177.584 -0.057 0.000 1.197 53 A CA 2.718 54.726 52.037 -0.048 0.000 0.637 53 A CB -1.029 17.939 19.000 -0.053 0.000 0.827 53 A HN 0.525 nan 8.150 nan 0.000 0.450 54 V N 0.601 120.481 119.914 -0.056 0.000 2.343 54 V HA -0.240 3.880 4.120 0.001 0.000 0.247 54 V C 2.114 178.175 176.094 -0.055 0.000 1.051 54 V CA 2.263 64.526 62.300 -0.062 0.000 1.036 54 V CB -0.851 30.938 31.823 -0.056 0.000 0.654 54 V HN 0.517 nan 8.190 nan 0.000 0.451 55 D N 0.355 120.729 120.400 -0.045 0.000 2.178 55 D HA -0.090 4.551 4.640 0.001 0.000 0.202 55 D C 2.212 178.490 176.300 -0.037 0.000 0.974 55 D CA 1.495 55.472 54.000 -0.039 0.000 0.841 55 D CB -0.162 40.618 40.800 -0.033 0.000 0.953 55 D HN 0.461 nan 8.370 nan 0.000 0.478 56 A N 0.771 123.568 122.820 -0.038 0.000 1.930 56 A HA -0.111 4.209 4.320 0.001 0.000 0.217 56 A C 2.346 179.904 177.584 -0.043 0.000 1.175 56 A CA 0.710 52.728 52.037 -0.032 0.000 0.627 56 A CB -0.581 18.402 19.000 -0.028 0.000 0.815 56 A HN 0.166 nan 8.150 nan 0.000 0.443 57 I N -1.188 119.346 120.570 -0.061 0.000 2.252 57 I HA -0.227 3.943 4.170 0.001 0.000 0.245 57 I C 2.735 178.810 176.117 -0.069 0.000 1.102 57 I CA 1.563 62.814 61.300 -0.081 0.000 1.385 57 I CB -0.283 37.650 38.000 -0.112 0.000 1.064 57 I HN 0.360 nan 8.210 nan 0.000 0.414 58 R N 1.048 121.513 120.500 -0.058 0.000 2.081 58 R HA -0.166 4.175 4.340 0.001 0.000 0.235 58 R C 2.377 178.654 176.300 -0.038 0.000 1.131 58 R CA 1.551 57.622 56.100 -0.049 0.000 0.960 58 R CB -0.211 30.063 30.300 -0.043 0.000 0.856 58 R HN 0.347 nan 8.270 nan 0.000 0.436 59 A N 1.155 123.955 122.820 -0.033 0.000 1.858 59 A HA -0.151 4.170 4.320 0.001 0.000 0.216 59 A C 2.165 179.734 177.584 -0.024 0.000 1.190 59 A CA 1.498 53.520 52.037 -0.025 0.000 0.617 59 A CB -0.587 18.402 19.000 -0.019 0.000 0.827 59 A HN 0.343 nan 8.150 nan 0.000 0.443 60 I N -0.142 120.412 120.570 -0.026 0.000 2.163 60 I HA -0.303 3.868 4.170 0.001 0.000 0.243 60 I C 2.983 179.084 176.117 -0.027 0.000 1.085 60 I CA 1.074 62.360 61.300 -0.023 0.000 1.347 60 I CB -0.419 37.566 38.000 -0.025 0.000 1.044 60 I HN 0.372 nan 8.210 nan 0.000 0.408 61 A N 1.660 124.457 122.820 -0.037 0.000 1.948 61 A HA -0.276 4.044 4.320 0.001 0.000 0.220 61 A C 2.320 179.887 177.584 -0.028 0.000 1.177 61 A CA 2.452 54.467 52.037 -0.038 0.000 0.636 61 A CB -0.547 18.422 19.000 -0.051 0.000 0.815 61 A HN 0.625 nan 8.150 nan 0.000 0.449 62 K N -1.844 118.540 120.400 -0.026 0.000 2.202 62 K HA 0.093 4.414 4.320 0.001 0.000 0.201 62 K C 1.352 177.941 176.600 -0.019 0.000 1.051 62 K CA 0.855 57.129 56.287 -0.021 0.000 0.977 62 K CB -0.058 32.429 32.500 -0.021 0.000 0.792 62 K HN 0.194 nan 8.250 nan 0.000 0.469 63 E N 1.228 121.416 120.200 -0.020 0.000 2.158 63 E HA -0.001 4.350 4.350 0.001 0.000 0.191 63 E C 0.349 176.938 176.600 -0.018 0.000 0.982 63 E CA 0.722 57.111 56.400 -0.019 0.000 0.823 63 E CB 0.446 30.134 29.700 -0.021 0.000 0.766 63 E HN 0.134 nan 8.360 nan 0.000 0.468 64 V N 2.668 122.572 119.914 -0.016 0.000 2.271 64 V HA 0.130 4.251 4.120 0.001 0.000 0.259 64 V C -1.980 174.109 176.094 -0.008 0.000 1.030 64 V CA -0.935 61.357 62.300 -0.013 0.000 0.957 64 V CB 1.098 32.914 31.823 -0.012 0.000 1.186 64 V HN -0.064 nan 8.190 nan 0.000 0.471 65 P HA -0.153 nan 4.420 nan 0.000 0.220 65 P C 1.265 178.564 177.300 -0.001 0.000 1.144 65 P CA 1.273 64.371 63.100 -0.005 0.000 0.800 65 P CB 0.303 32.000 31.700 -0.006 0.000 0.772 66 E N -1.269 118.930 120.200 -0.001 0.000 2.502 66 E HA 0.173 4.524 4.350 0.001 0.000 0.194 66 E C 0.714 177.318 176.600 0.007 0.000 1.062 66 E CA -0.161 56.240 56.400 0.002 0.000 0.867 66 E CB 0.075 29.775 29.700 -0.000 0.000 0.888 66 E HN 0.210 nan 8.360 nan 0.000 0.510 67 A N 1.046 123.871 122.820 0.009 0.000 2.313 67 A HA 0.660 4.981 4.320 0.001 0.000 0.323 67 A C -0.478 177.125 177.584 0.032 0.000 1.133 67 A CA -0.630 51.418 52.037 0.019 0.000 0.847 67 A CB 0.983 19.993 19.000 0.017 0.000 1.308 67 A HN 0.094 nan 8.150 nan 0.000 0.475 68 I N 1.449 122.057 120.570 0.062 0.000 2.464 68 I HA 0.277 4.448 4.170 0.001 0.000 0.277 68 I C -0.510 175.714 176.117 0.178 0.000 1.040 68 I CA -0.552 60.814 61.300 0.111 0.000 1.153 68 I CB 1.403 39.476 38.000 0.122 0.000 1.274 68 I HN 0.354 nan 8.210 nan 0.000 0.469 69 V N 6.287 126.236 119.914 0.059 0.000 2.465 69 V HA 0.845 4.966 4.120 0.001 0.000 0.279 69 V C 0.362 176.251 176.094 -0.342 0.000 1.045 69 V CA 0.244 62.512 62.300 -0.052 0.000 0.938 69 V CB 1.345 33.121 31.823 -0.078 0.000 0.986 69 V HN 0.804 nan 8.190 nan 0.000 0.467 70 G N 4.200 112.559 108.800 -0.734 0.000 2.818 70 G HA2 0.816 4.776 3.960 0.001 0.000 0.286 70 G HA3 0.816 4.776 3.960 0.001 0.000 0.286 70 G C -1.070 173.351 174.900 -0.797 0.000 1.364 70 G CA -0.336 43.847 45.100 -1.528 0.000 0.938 70 G HN 1.244 nan 8.290 nan 0.000 0.490 71 A N -1.183 121.243 122.820 -0.657 0.000 2.325 71 A HA 0.926 5.247 4.320 0.001 0.000 0.333 71 A C 0.325 177.775 177.584 -0.223 0.000 1.155 71 A CA 0.043 51.882 52.037 -0.330 0.000 0.814 71 A CB 1.453 20.305 19.000 -0.247 0.000 1.206 71 A HN 1.636 nan 8.150 nan 0.000 0.482 72 G N -0.875 107.839 108.800 -0.143 0.000 2.537 72 G HA2 0.570 4.530 3.960 0.001 0.000 0.308 72 G HA3 0.570 4.530 3.960 0.001 0.000 0.308 72 G C -0.080 174.757 174.900 -0.106 0.000 1.237 72 G CA 0.071 45.111 45.100 -0.101 0.000 0.968 72 G HN 1.672 nan 8.290 nan 0.000 0.481 73 T N -1.914 112.570 114.554 -0.117 0.000 4.194 73 T HA -0.225 4.126 4.350 0.001 0.000 0.339 73 T C 0.272 174.919 174.700 -0.088 0.000 0.757 73 T CA 0.495 62.527 62.100 -0.113 0.000 1.931 73 T CB -2.136 66.675 68.868 -0.095 0.000 1.886 73 T HN 0.836 nan 8.240 nan 0.000 0.878 74 V N 1.724 121.586 119.914 -0.087 0.000 2.408 74 V HA 0.272 4.393 4.120 0.001 0.000 0.267 74 V C 1.534 177.593 176.094 -0.057 0.000 1.047 74 V CA -0.179 62.077 62.300 -0.073 0.000 0.937 74 V CB 1.005 32.781 31.823 -0.079 0.000 0.999 74 V HN 0.565 nan 8.190 nan 0.000 0.472 75 L N 4.740 125.935 121.223 -0.047 0.000 2.556 75 L HA 0.337 4.677 4.340 0.001 0.000 0.226 75 L C 0.883 177.738 176.870 -0.025 0.000 1.089 75 L CA 0.262 55.083 54.840 -0.033 0.000 0.864 75 L CB -0.121 41.922 42.059 -0.027 0.000 1.067 75 L HN 0.861 nan 8.230 nan 0.000 0.477 76 N N -2.230 116.453 118.700 -0.028 0.000 3.020 76 N HA 0.229 4.970 4.740 0.001 0.000 0.248 76 N C -2.702 172.794 175.510 -0.023 0.000 1.480 76 N CA -1.301 51.736 53.050 -0.022 0.000 0.874 76 N CB 1.631 40.108 38.487 -0.016 0.000 1.433 76 N HN -0.405 nan 8.380 nan 0.000 0.530 77 P HA -0.207 nan 4.420 nan 0.000 0.216 77 P C 1.568 178.858 177.300 -0.016 0.000 1.150 77 P CA 1.582 64.675 63.100 -0.012 0.000 0.837 77 P CB 0.215 31.913 31.700 -0.002 0.000 0.786 78 Q N 0.032 119.822 119.800 -0.016 0.000 2.061 78 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 78 Q C 2.132 178.115 176.000 -0.028 0.000 0.984 78 Q CA 1.796 57.587 55.803 -0.019 0.000 0.846 78 Q CB -0.396 28.331 28.738 -0.017 0.000 0.902 78 Q HN 0.321 nan 8.270 nan 0.000 0.421 79 Q N -0.047 119.733 119.800 -0.034 0.000 2.167 79 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 79 Q C 2.180 178.146 176.000 -0.056 0.000 0.970 79 Q CA 0.976 56.752 55.803 -0.046 0.000 0.855 79 Q CB -0.070 28.639 28.738 -0.049 0.000 0.911 79 Q HN 0.326 nan 8.270 nan 0.000 0.438 80 L N 0.887 122.080 121.223 -0.051 0.000 2.017 80 L HA -0.134 4.206 4.340 0.001 0.000 0.208 80 L C 2.187 179.024 176.870 -0.056 0.000 1.073 80 L CA 2.129 56.933 54.840 -0.060 0.000 0.745 80 L CB -0.823 41.209 42.059 -0.044 0.000 0.894 80 L HN 0.120 nan 8.230 nan 0.000 0.432 81 A N -1.040 121.757 122.820 -0.038 0.000 1.902 81 A HA -0.228 4.093 4.320 0.001 0.000 0.217 81 A C 2.205 179.764 177.584 -0.042 0.000 1.181 81 A CA 1.782 53.799 52.037 -0.033 0.000 0.623 81 A CB -0.638 18.350 19.000 -0.020 0.000 0.818 81 A HN 0.602 nan 8.150 nan 0.000 0.443 82 E N -0.412 119.761 120.200 -0.045 0.000 2.023 82 E HA -0.172 4.179 4.350 0.001 0.000 0.196 82 E C 2.144 178.706 176.600 -0.064 0.000 1.003 82 E CA 1.963 58.333 56.400 -0.049 0.000 0.809 82 E CB -0.341 29.331 29.700 -0.047 0.000 0.755 82 E HN 0.616 nan 8.360 nan 0.000 0.449 83 V N -1.164 118.701 119.914 -0.081 0.000 2.626 83 V HA -0.159 3.962 4.120 0.001 0.000 0.252 83 V C 2.024 178.052 176.094 -0.110 0.000 1.067 83 V CA 1.961 64.197 62.300 -0.106 0.000 1.081 83 V CB -0.741 30.999 31.823 -0.139 0.000 0.686 83 V HN 0.129 nan 8.190 nan 0.000 0.468 84 T N 0.264 114.761 114.554 -0.095 0.000 2.777 84 T HA -0.134 4.216 4.350 0.001 0.000 0.266 84 T C 1.899 176.558 174.700 -0.068 0.000 1.040 84 T CA 1.769 63.816 62.100 -0.088 0.000 1.141 84 T CB -0.329 68.497 68.868 -0.070 0.000 0.868 84 T HN 0.651 nan 8.240 nan 0.000 0.444 85 E N 1.437 121.604 120.200 -0.056 0.000 2.150 85 E HA -0.009 4.342 4.350 0.001 0.000 0.193 85 E C 2.122 178.693 176.600 -0.048 0.000 0.985 85 E CA 0.917 57.290 56.400 -0.044 0.000 0.814 85 E CB -0.190 29.488 29.700 -0.036 0.000 0.752 85 E HN 0.455 nan 8.360 nan 0.000 0.466 86 A N -0.197 122.587 122.820 -0.060 0.000 2.206 86 A HA 0.200 4.521 4.320 0.001 0.000 0.211 86 A C 1.640 179.183 177.584 -0.068 0.000 1.158 86 A CA 1.239 53.239 52.037 -0.062 0.000 0.761 86 A CB -0.291 18.667 19.000 -0.070 0.000 0.801 86 A HN 0.408 nan 8.150 nan 0.000 0.473 87 G N -2.366 106.390 108.800 -0.074 0.000 2.163 87 G HA2 0.161 4.122 3.960 0.001 0.000 0.213 87 G HA3 0.161 4.122 3.960 0.001 0.000 0.213 87 G C 0.394 175.231 174.900 -0.105 0.000 0.991 87 G CA 0.101 45.156 45.100 -0.075 0.000 0.653 87 G HN 1.522 nan 8.290 nan 0.000 0.518 88 A N -0.166 122.568 122.820 -0.145 0.000 2.498 88 A HA 0.573 4.893 4.320 0.001 0.000 0.239 88 A C 1.127 178.592 177.584 -0.198 0.000 1.068 88 A CA 1.271 53.172 52.037 -0.225 0.000 0.766 88 A CB 0.255 19.086 19.000 -0.280 0.000 1.003 88 A HN 0.528 nan 8.150 nan 0.000 0.497 89 Q N -0.154 119.518 119.800 -0.212 0.000 2.319 89 Q HA 0.314 4.655 4.340 0.001 0.000 0.209 89 Q C -0.826 175.180 176.000 0.009 0.000 0.884 89 Q CA 0.369 56.134 55.803 -0.063 0.000 0.938 89 Q CB 0.323 29.094 28.738 0.056 0.000 1.098 89 Q HN 0.809 nan 8.270 nan 0.000 0.517 90 F N -2.867 116.981 119.950 -0.169 0.000 2.770 90 F HA 0.758 5.286 4.527 0.001 0.000 0.313 90 F C -2.035 173.652 175.800 -0.188 0.000 1.154 90 F CA -1.677 56.190 58.000 -0.221 0.000 0.923 90 F CB 0.563 39.447 39.000 -0.194 0.000 1.301 90 F HN -0.277 nan 8.300 nan 0.000 0.449 91 A N 2.164 124.958 122.820 -0.043 0.000 2.435 91 A HA 0.898 5.219 4.320 0.001 0.000 0.304 91 A C -1.556 176.051 177.584 0.038 0.000 1.064 91 A CA -0.849 51.127 52.037 -0.102 0.000 0.727 91 A CB 1.419 20.331 19.000 -0.146 0.000 1.284 91 A HN 0.825 nan 8.150 nan 0.000 0.415 92 I N 1.576 122.155 120.570 0.016 0.000 2.545 92 I HA 0.511 4.682 4.170 0.001 0.000 0.292 92 I C 0.027 176.116 176.117 -0.047 0.000 1.040 92 I CA -0.511 60.801 61.300 0.020 0.000 1.068 92 I CB 2.559 40.599 38.000 0.066 0.000 1.251 92 I HN 0.752 nan 8.210 nan 0.000 0.424 93 S N 5.025 120.696 115.700 -0.048 0.000 2.542 93 S HA 0.537 5.007 4.470 0.001 0.000 0.293 93 S C -2.205 172.331 174.600 -0.106 0.000 1.089 93 S CA -1.354 56.801 58.200 -0.074 0.000 0.961 93 S CB 2.272 65.450 63.200 -0.037 0.000 1.062 93 S HN 0.461 nan 8.310 nan 0.000 0.483 94 P HA 0.185 nan 4.420 nan 0.000 0.233 94 P C 0.655 177.978 177.300 0.038 0.000 1.167 94 P CA 0.739 63.661 63.100 -0.296 0.000 0.770 94 P CB -0.123 31.340 31.700 -0.396 0.000 0.837 95 G N -0.445 108.379 108.800 0.041 0.000 2.619 95 G HA2 0.543 4.503 3.960 0.001 0.000 0.305 95 G HA3 0.543 4.503 3.960 0.001 0.000 0.305 95 G C -1.973 172.965 174.900 0.064 0.000 1.330 95 G CA -0.617 44.535 45.100 0.087 0.000 0.789 95 G HN 0.130 nan 8.290 nan 0.000 0.487 96 L N -1.705 119.556 121.223 0.064 0.000 2.350 96 L HA 1.006 5.347 4.340 0.001 0.000 0.260 96 L C -0.038 176.840 176.870 0.014 0.000 1.015 96 L CA -1.085 53.779 54.840 0.041 0.000 0.821 96 L CB 1.491 43.595 42.059 0.075 0.000 1.370 96 L HN 1.045 nan 8.230 nan 0.000 0.416 97 T N -3.616 110.924 114.554 -0.023 0.000 2.889 97 T HA 0.452 4.803 4.350 0.001 0.000 0.315 97 T C 0.360 175.007 174.700 -0.088 0.000 1.291 97 T CA -0.518 61.565 62.100 -0.028 0.000 1.028 97 T CB 1.669 70.529 68.868 -0.013 0.000 1.235 97 T HN 0.743 nan 8.240 nan 0.000 0.491 98 E N 0.705 120.866 120.200 -0.065 0.000 2.118 98 E HA -0.071 4.279 4.350 0.001 0.000 0.195 98 E C -0.973 175.571 176.600 -0.095 0.000 0.992 98 E CA 1.379 57.714 56.400 -0.109 0.000 0.804 98 E CB -1.024 28.720 29.700 0.072 0.000 0.741 98 E HN 0.537 nan 8.360 nan 0.000 0.458 99 P HA -0.164 nan 4.420 nan 0.000 0.215 99 P C 1.500 178.781 177.300 -0.032 0.000 1.153 99 P CA 0.849 63.942 63.100 -0.011 0.000 0.853 99 P CB 0.047 31.747 31.700 0.000 0.000 0.788 100 L N -1.154 120.036 121.223 -0.054 0.000 2.072 100 L HA -0.076 4.265 4.340 0.001 0.000 0.205 100 L C 2.136 178.963 176.870 -0.072 0.000 1.079 100 L CA 1.679 56.490 54.840 -0.049 0.000 0.752 100 L CB -1.239 40.795 42.059 -0.042 0.000 0.906 100 L HN -0.131 nan 8.230 nan 0.000 0.436 101 L N -0.529 120.582 121.223 -0.186 0.000 2.093 101 L HA -0.213 4.128 4.340 0.001 0.000 0.208 101 L C 2.618 179.374 176.870 -0.191 0.000 1.085 101 L CA 1.534 56.192 54.840 -0.303 0.000 0.755 101 L CB -0.578 40.989 42.059 -0.820 0.000 0.904 101 L HN 0.324 nan 8.230 nan 0.000 0.435 102 K N 0.389 120.710 120.400 -0.132 0.000 2.025 102 K HA -0.148 4.173 4.320 0.001 0.000 0.207 102 K C 2.172 178.826 176.600 0.091 0.000 1.049 102 K CA 1.248 57.597 56.287 0.103 0.000 0.933 102 K CB -0.048 32.541 32.500 0.147 0.000 0.714 102 K HN 0.230 nan 8.250 nan 0.000 0.438 103 A N 1.169 124.020 122.820 0.053 0.000 1.877 103 A HA -0.083 4.237 4.320 0.001 0.000 0.216 103 A C 2.340 179.983 177.584 0.099 0.000 1.186 103 A CA 1.828 53.902 52.037 0.061 0.000 0.620 103 A CB -0.863 18.155 19.000 0.031 0.000 0.822 103 A HN 0.482 nan 8.150 nan 0.000 0.443 104 A N -0.070 122.814 122.820 0.107 0.000 1.865 104 A HA -0.163 4.158 4.320 0.001 0.000 0.217 104 A C 2.450 180.290 177.584 0.426 0.000 1.191 104 A CA 2.835 54.990 52.037 0.196 0.000 0.623 104 A CB -1.609 17.492 19.000 0.169 0.000 0.826 104 A HN 0.844 nan 8.150 nan 0.000 0.444 105 T N -2.123 112.629 114.554 0.330 0.000 2.962 105 T HA -0.075 4.276 4.350 0.001 0.000 0.270 105 T C 1.355 176.139 174.700 0.139 0.000 1.088 105 T CA 1.589 63.807 62.100 0.196 0.000 1.127 105 T CB -0.289 68.621 68.868 0.069 0.000 0.883 105 T HN 0.655 nan 8.240 nan 0.000 0.493 106 E N 0.881 121.179 120.200 0.162 0.000 2.400 106 E HA 0.257 4.608 4.350 0.001 0.000 0.195 106 E C 1.513 178.205 176.600 0.154 0.000 1.012 106 E CA -0.040 56.429 56.400 0.115 0.000 0.875 106 E CB 0.058 29.809 29.700 0.085 0.000 0.859 106 E HN 0.656 nan 8.360 nan 0.000 0.498 107 G N 0.642 109.573 108.800 0.219 0.000 2.553 107 G HA2 0.053 4.014 3.960 0.001 0.000 0.278 107 G HA3 0.053 4.014 3.960 0.001 0.000 0.278 107 G C 0.828 175.886 174.900 0.263 0.000 1.349 107 G CA 0.293 45.503 45.100 0.183 0.000 1.037 107 G HN 0.170 nan 8.290 nan 0.000 0.508 108 T N -2.515 112.118 114.554 0.131 0.000 3.054 108 T HA 0.327 4.678 4.350 0.001 0.000 0.255 108 T C 0.807 175.479 174.700 -0.048 0.000 1.035 108 T CA 0.115 62.291 62.100 0.126 0.000 0.941 108 T CB -0.568 68.337 68.868 0.063 0.000 1.026 108 T HN 0.625 nan 8.240 nan 0.000 0.533 109 I N -1.246 119.147 120.570 -0.296 0.000 2.785 109 I HA 0.701 4.872 4.170 0.001 0.000 0.302 109 I C -3.062 172.321 176.117 -1.223 0.000 1.069 109 I CA -3.354 57.632 61.300 -0.524 0.000 1.045 109 I CB 2.312 40.135 38.000 -0.296 0.000 1.236 109 I HN -0.311 nan 8.210 nan 0.000 0.429 110 P HA 0.186 nan 4.420 nan 0.000 0.275 110 P C -1.098 175.663 177.300 -0.897 0.000 1.227 110 P CA -0.199 61.823 63.100 -1.796 0.000 0.781 110 P CB 1.782 33.016 31.700 -0.777 0.000 0.906 111 L N 4.406 125.170 121.223 -0.765 0.000 2.313 111 L HA 0.496 4.837 4.340 0.001 0.000 0.283 111 L C -0.813 175.982 176.870 -0.124 0.000 1.013 111 L CA -0.556 54.136 54.840 -0.245 0.000 0.816 111 L CB 1.040 43.044 42.059 -0.091 0.000 1.236 111 L HN 0.146 nan 8.230 nan 0.000 0.419 112 I N 8.047 128.569 120.570 -0.079 0.000 2.412 112 I HA 0.403 4.574 4.170 0.001 0.000 0.279 112 I C -2.156 173.958 176.117 -0.005 0.000 1.063 112 I CA -1.577 59.677 61.300 -0.077 0.000 1.193 112 I CB 1.073 39.028 38.000 -0.074 0.000 1.370 112 I HN 0.500 nan 8.210 nan 0.000 0.479 113 P HA 0.264 nan 4.420 nan 0.000 0.282 113 P C 0.046 177.489 177.300 0.239 0.000 1.249 113 P CA -0.265 62.904 63.100 0.116 0.000 0.806 113 P CB 1.469 33.252 31.700 0.137 0.000 0.984 114 G N 1.987 110.901 108.800 0.191 0.000 2.425 114 G HA2 0.595 4.556 3.960 0.001 0.000 0.302 114 G HA3 0.595 4.556 3.960 0.001 0.000 0.302 114 G C -0.420 174.631 174.900 0.252 0.000 1.159 114 G CA -0.556 44.698 45.100 0.256 0.000 0.865 114 G HN 0.582 nan 8.290 nan 0.000 0.515 115 I N -2.217 118.513 120.570 0.267 0.000 3.095 115 I HA 0.714 4.884 4.170 0.001 0.000 0.310 115 I C 0.188 176.381 176.117 0.126 0.000 1.196 115 I CA -0.849 60.554 61.300 0.172 0.000 0.985 115 I CB 2.078 40.135 38.000 0.095 0.000 1.250 115 I HN 0.232 nan 8.210 nan 0.000 0.446 116 S N -0.140 115.599 115.700 0.066 0.000 2.628 116 S HA 0.242 4.712 4.470 0.001 0.000 0.246 116 S C 0.500 175.161 174.600 0.101 0.000 1.062 116 S CA 0.540 58.744 58.200 0.007 0.000 1.028 116 S CB 0.339 63.494 63.200 -0.076 0.000 0.985 116 S HN 0.989 nan 8.310 nan 0.000 0.551 117 T N -1.456 113.147 114.554 0.081 0.000 2.916 117 T HA 0.589 4.940 4.350 0.001 0.000 0.292 117 T C 1.066 175.796 174.700 0.050 0.000 1.064 117 T CA -0.598 61.545 62.100 0.073 0.000 1.011 117 T CB 1.305 70.202 68.868 0.048 0.000 1.152 117 T HN -0.215 nan 8.240 nan 0.000 0.510 118 V N 1.488 121.442 119.914 0.067 0.000 2.427 118 V HA -0.123 3.998 4.120 0.001 0.000 0.248 118 V C 2.898 179.002 176.094 0.015 0.000 1.051 118 V CA 2.261 64.600 62.300 0.066 0.000 1.048 118 V CB -1.124 30.805 31.823 0.178 0.000 0.666 118 V HN 0.993 nan 8.190 nan 0.000 0.456 119 S N -0.145 115.576 115.700 0.035 0.000 2.368 119 S HA -0.215 4.256 4.470 0.001 0.000 0.225 119 S C 1.914 176.516 174.600 0.003 0.000 1.030 119 S CA 1.644 59.862 58.200 0.030 0.000 0.999 119 S CB -0.272 62.952 63.200 0.040 0.000 0.844 119 S HN 0.728 nan 8.310 nan 0.000 0.459 120 E N 0.712 120.908 120.200 -0.006 0.000 2.110 120 E HA -0.128 4.223 4.350 0.001 0.000 0.193 120 E C 2.077 178.620 176.600 -0.095 0.000 0.988 120 E CA 0.810 57.203 56.400 -0.012 0.000 0.804 120 E CB -0.258 29.448 29.700 0.011 0.000 0.745 120 E HN 0.269 nan 8.360 nan 0.000 0.458 121 L N 0.663 121.759 121.223 -0.213 0.000 2.056 121 L HA -0.128 4.213 4.340 0.001 0.000 0.207 121 L C 2.188 178.829 176.870 -0.382 0.000 1.078 121 L CA 1.677 56.203 54.840 -0.523 0.000 0.749 121 L CB -0.230 41.477 42.059 -0.588 0.000 0.901 121 L HN 0.105 nan 8.230 nan 0.000 0.433 122 M N -1.497 117.980 119.600 -0.204 0.000 2.175 122 M HA -0.170 4.311 4.480 0.001 0.000 0.264 122 M C 2.052 178.373 176.300 0.034 0.000 1.063 122 M CA 1.404 56.665 55.300 -0.065 0.000 1.119 122 M CB -0.406 32.210 32.600 0.025 0.000 1.377 122 M HN 0.381 nan 8.290 nan 0.000 0.415 123 L N 0.460 121.714 121.223 0.053 0.000 2.046 123 L HA -0.006 4.335 4.340 0.001 0.000 0.208 123 L C 2.259 179.274 176.870 0.241 0.000 1.077 123 L CA 2.147 57.074 54.840 0.145 0.000 0.747 123 L CB -1.332 40.797 42.059 0.117 0.000 0.896 123 L HN 0.228 nan 8.230 nan 0.000 0.432 124 G N -0.671 108.247 108.800 0.197 0.000 2.422 124 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 124 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 124 G C 1.529 176.676 174.900 0.411 0.000 1.146 124 G CA 0.992 46.319 45.100 0.379 0.000 0.769 124 G HN 0.434 nan 8.290 nan 0.000 0.547 125 M N 0.521 120.294 119.600 0.289 0.000 2.296 125 M HA -0.006 4.474 4.480 0.001 0.000 0.265 125 M C 1.748 178.143 176.300 0.158 0.000 1.064 125 M CA 0.894 56.325 55.300 0.218 0.000 1.109 125 M CB -0.189 32.474 32.600 0.105 0.000 1.396 125 M HN 0.037 nan 8.290 nan 0.000 0.430 126 D N -0.181 120.319 120.400 0.167 0.000 2.218 126 D HA -0.137 4.504 4.640 0.001 0.000 0.204 126 D C 1.026 177.308 176.300 -0.031 0.000 0.976 126 D CA 1.362 55.398 54.000 0.059 0.000 0.853 126 D CB -0.107 40.718 40.800 0.041 0.000 0.939 126 D HN 0.401 nan 8.370 nan 0.000 0.481 127 Y N -0.799 119.521 120.300 0.034 0.000 2.468 127 Y HA 0.327 4.877 4.550 0.001 0.000 0.268 127 Y C 1.824 177.696 175.900 -0.048 0.000 1.177 127 Y CA 0.218 58.317 58.100 -0.001 0.000 1.265 127 Y CB 0.611 39.082 38.460 0.019 0.000 1.103 127 Y HN 0.003 nan 8.280 nan 0.000 0.522 128 G N -0.006 108.842 108.800 0.080 0.000 2.175 128 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 128 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 128 G C 0.103 174.987 174.900 -0.026 0.000 0.982 128 G CA -0.112 44.986 45.100 -0.004 0.000 0.641 128 G HN 0.212 nan 8.290 nan 0.000 0.527 129 L N -0.400 120.833 121.223 0.016 0.000 2.439 129 L HA 0.457 4.798 4.340 0.001 0.000 0.269 129 L C 1.423 178.220 176.870 -0.123 0.000 1.179 129 L CA 0.219 54.982 54.840 -0.128 0.000 0.828 129 L CB 0.951 42.845 42.059 -0.274 0.000 1.106 129 L HN 0.123 nan 8.230 nan 0.000 0.467 130 K N 0.579 120.826 120.400 -0.255 0.000 2.502 130 K HA 0.163 4.484 4.320 0.001 0.000 0.211 130 K C -0.362 176.080 176.600 -0.263 0.000 1.259 130 K CA -0.097 56.124 56.287 -0.109 0.000 0.983 130 K CB 0.914 33.389 32.500 -0.041 0.000 1.054 130 K HN 0.455 nan 8.250 nan 0.000 0.572 131 E N 0.598 120.496 120.200 -0.504 0.000 2.151 131 E HA 0.425 4.775 4.350 0.001 0.000 0.275 131 E C -1.174 175.003 176.600 -0.706 0.000 0.936 131 E CA -0.279 55.870 56.400 -0.419 0.000 0.777 131 E CB 0.836 30.402 29.700 -0.223 0.000 1.108 131 E HN -0.090 nan 8.360 nan 0.000 0.401 132 F N 0.282 120.108 119.950 -0.206 0.000 2.629 132 F HA 0.406 4.934 4.527 0.001 0.000 0.316 132 F C 0.106 175.984 175.800 0.129 0.000 1.081 132 F CA -1.019 56.951 58.000 -0.049 0.000 0.954 132 F CB 1.594 40.559 39.000 -0.057 0.000 1.337 132 F HN 0.197 nan 8.300 nan 0.000 0.474 133 Q N 0.938 120.987 119.800 0.414 0.000 2.235 133 Q HA 0.401 4.742 4.340 0.001 0.000 0.256 133 Q C -1.745 174.580 176.000 0.541 0.000 0.951 133 Q CA -0.734 55.296 55.803 0.378 0.000 0.890 133 Q CB 1.563 30.432 28.738 0.218 0.000 1.279 133 Q HN 0.598 nan 8.270 nan 0.000 0.444 134 F N 5.270 125.421 119.950 0.334 0.000 2.308 134 F HA 0.458 4.986 4.527 0.002 0.000 0.370 134 F C -1.899 174.043 175.800 0.236 0.000 1.100 134 F CA -0.965 57.181 58.000 0.243 0.000 1.108 134 F CB 0.302 39.362 39.000 0.101 0.000 1.293 134 F HN 0.470 nan 8.300 nan 0.000 0.478 135 F N 8.074 127.857 119.950 -0.279 0.000 2.569 135 F HA 0.656 5.183 4.527 0.001 0.000 0.312 135 F C -2.965 172.652 175.800 -0.306 0.000 1.109 135 F CA -2.725 55.120 58.000 -0.258 0.000 0.919 135 F CB 2.176 41.129 39.000 -0.079 0.000 1.211 135 F HN 0.211 nan 8.300 nan 0.000 0.446 136 P HA 0.314 nan 4.420 nan 0.000 0.288 136 P C 0.018 176.949 177.300 -0.615 0.000 1.363 136 P CA 0.072 62.433 63.100 -1.232 0.000 0.837 136 P CB 1.237 32.262 31.700 -1.125 0.000 0.981 137 A N 4.792 127.378 122.820 -0.389 0.000 1.887 137 A HA -0.318 4.003 4.320 0.001 0.000 0.225 137 A C 2.091 179.693 177.584 0.030 0.000 1.464 137 A CA 1.917 53.870 52.037 -0.141 0.000 0.717 137 A CB -1.210 17.792 19.000 0.005 0.000 0.848 137 A HN 0.439 nan 8.150 nan 0.000 0.477 138 E N -0.710 119.517 120.200 0.045 0.000 2.038 138 E HA -0.167 4.184 4.350 0.001 0.000 0.195 138 E C 2.443 179.041 176.600 -0.002 0.000 1.000 138 E CA 1.406 57.857 56.400 0.085 0.000 0.803 138 E CB -0.873 28.868 29.700 0.068 0.000 0.750 138 E HN 0.640 nan 8.360 nan 0.000 0.448 139 A N 1.977 124.735 122.820 -0.102 0.000 1.986 139 A HA -0.203 4.117 4.320 0.001 0.000 0.220 139 A C 1.792 179.307 177.584 -0.114 0.000 1.171 139 A CA 1.561 53.525 52.037 -0.122 0.000 0.640 139 A CB -0.488 18.396 19.000 -0.195 0.000 0.811 139 A HN 0.147 nan 8.150 nan 0.000 0.451 140 N N -0.889 117.712 118.700 -0.165 0.000 2.515 140 N HA 0.106 4.846 4.740 0.001 0.000 0.185 140 N C 1.049 176.595 175.510 0.061 0.000 1.109 140 N CA 1.166 54.147 53.050 -0.116 0.000 0.903 140 N CB 0.233 38.507 38.487 -0.356 0.000 0.969 140 N HN 0.719 nan 8.380 nan 0.000 0.450 141 G N -0.744 108.105 108.800 0.082 0.000 2.145 141 G HA2 -0.018 3.943 3.960 0.001 0.000 0.145 141 G HA3 -0.018 3.943 3.960 0.001 0.000 0.145 141 G C 0.626 175.617 174.900 0.152 0.000 1.017 141 G CA 0.261 45.423 45.100 0.104 0.000 0.682 141 G HN 0.622 nan 8.290 nan 0.000 0.504 142 G N -0.953 107.995 108.800 0.246 0.000 2.574 142 G HA2 -0.151 3.809 3.960 0.001 0.000 0.295 142 G HA3 -0.151 3.809 3.960 0.001 0.000 0.295 142 G C 1.372 176.350 174.900 0.131 0.000 1.300 142 G CA 1.404 46.680 45.100 0.293 0.000 0.944 142 G HN 1.294 nan 8.290 nan 0.000 0.551 143 V N 0.779 120.558 119.914 -0.225 0.000 2.324 143 V HA -0.241 3.880 4.120 0.001 0.000 0.250 143 V C 2.898 178.877 176.094 -0.192 0.000 1.060 143 V CA 3.194 65.279 62.300 -0.359 0.000 1.042 143 V CB -0.741 30.791 31.823 -0.485 0.000 0.650 143 V HN 0.701 nan 8.190 nan 0.000 0.450 144 K N 0.259 120.589 120.400 -0.117 0.000 2.026 144 K HA -0.118 4.202 4.320 0.001 0.000 0.208 144 K C 2.366 178.923 176.600 -0.071 0.000 1.048 144 K CA 1.483 57.721 56.287 -0.082 0.000 0.929 144 K CB -0.472 31.999 32.500 -0.048 0.000 0.713 144 K HN 0.477 nan 8.250 nan 0.000 0.439 145 A N 1.643 124.450 122.820 -0.022 0.000 1.877 145 A HA -0.177 4.144 4.320 0.001 0.000 0.216 145 A C 2.144 179.649 177.584 -0.132 0.000 1.186 145 A CA 1.304 53.351 52.037 0.016 0.000 0.620 145 A CB -0.640 18.465 19.000 0.175 0.000 0.822 145 A HN 0.241 nan 8.150 nan 0.000 0.443 146 L N -0.051 120.958 121.223 -0.356 0.000 2.042 146 L HA -0.221 4.120 4.340 0.001 0.000 0.210 146 L C 2.452 179.043 176.870 -0.466 0.000 1.076 146 L CA 2.364 56.710 54.840 -0.822 0.000 0.749 146 L CB -0.805 40.666 42.059 -0.980 0.000 0.893 146 L HN 0.525 nan 8.230 nan 0.000 0.432 147 Q N -0.917 118.721 119.800 -0.271 0.000 2.124 147 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 147 Q C 2.241 178.178 176.000 -0.106 0.000 0.977 147 Q CA 1.586 57.293 55.803 -0.160 0.000 0.850 147 Q CB -0.317 28.351 28.738 -0.116 0.000 0.901 147 Q HN 0.709 nan 8.270 nan 0.000 0.429 148 A N 0.857 123.620 122.820 -0.094 0.000 1.873 148 A HA -0.167 4.154 4.320 0.001 0.000 0.215 148 A C 2.011 179.588 177.584 -0.011 0.000 1.186 148 A CA 1.121 53.133 52.037 -0.042 0.000 0.616 148 A CB -0.573 18.413 19.000 -0.023 0.000 0.823 148 A HN 0.291 nan 8.150 nan 0.000 0.442 149 I N -0.382 120.166 120.570 -0.036 0.000 2.252 149 I HA -0.247 3.924 4.170 0.001 0.000 0.245 149 I C 2.957 179.180 176.117 0.177 0.000 1.102 149 I CA 1.036 62.365 61.300 0.049 0.000 1.385 149 I CB -0.304 37.667 38.000 -0.047 0.000 1.064 149 I HN 0.363 nan 8.210 nan 0.000 0.414 150 A N 0.922 123.754 122.820 0.020 0.000 1.930 150 A HA -0.078 4.243 4.320 0.001 0.000 0.217 150 A C 2.420 180.152 177.584 0.248 0.000 1.175 150 A CA 1.559 53.727 52.037 0.219 0.000 0.627 150 A CB -1.439 17.583 19.000 0.037 0.000 0.815 150 A HN 0.452 nan 8.150 nan 0.000 0.443 151 G N 0.874 109.719 108.800 0.076 0.000 2.843 151 G HA2 -0.332 3.629 3.960 0.001 0.000 0.232 151 G HA3 -0.332 3.629 3.960 0.001 0.000 0.232 151 G C -0.253 174.595 174.900 -0.086 0.000 1.186 151 G CA 1.608 46.706 45.100 -0.003 0.000 0.766 151 G HN 0.540 nan 8.290 nan 0.000 0.647 152 P HA 0.121 nan 4.420 nan 0.000 0.239 152 P C -0.349 176.445 177.300 -0.844 0.000 1.184 152 P CA 0.567 63.281 63.100 -0.644 0.000 0.760 152 P CB -0.081 31.063 31.700 -0.926 0.000 0.884 153 F N -0.917 119.073 119.950 0.067 0.000 2.564 153 F HA 0.248 4.775 4.527 0.001 0.000 0.368 153 F C 1.536 177.389 175.800 0.088 0.000 1.127 153 F CA -0.684 57.364 58.000 0.080 0.000 1.170 153 F CB 0.277 39.339 39.000 0.103 0.000 1.397 153 F HN -0.226 nan 8.300 nan 0.000 0.493 154 S N 0.756 116.552 115.700 0.159 0.000 2.382 154 S HA -0.213 4.258 4.470 0.001 0.000 0.228 154 S C 1.404 176.082 174.600 0.131 0.000 1.027 154 S CA 1.142 59.415 58.200 0.122 0.000 0.991 154 S CB -0.257 62.983 63.200 0.066 0.000 0.823 154 S HN 0.708 nan 8.310 nan 0.000 0.469 155 Q N 0.639 120.521 119.800 0.137 0.000 2.472 155 Q HA 0.223 4.564 4.340 0.001 0.000 0.208 155 Q C -0.177 175.881 176.000 0.097 0.000 0.958 155 Q CA 0.167 56.032 55.803 0.104 0.000 0.932 155 Q CB 0.035 28.827 28.738 0.090 0.000 1.007 155 Q HN 0.410 nan 8.270 nan 0.000 0.508 156 V N 1.968 121.963 119.914 0.135 0.000 2.546 156 V HA 0.214 4.334 4.120 0.001 0.000 0.284 156 V C 0.227 176.304 176.094 -0.027 0.000 1.050 156 V CA -0.352 61.970 62.300 0.038 0.000 0.981 156 V CB 1.206 33.032 31.823 0.005 0.000 0.990 156 V HN 0.159 nan 8.190 nan 0.000 0.474 157 R N 3.045 123.447 120.500 -0.163 0.000 2.670 157 R HA 0.651 4.991 4.340 0.001 0.000 0.289 157 R C -1.308 174.846 176.300 -0.243 0.000 0.965 157 R CA -0.487 55.567 56.100 -0.076 0.000 0.899 157 R CB 1.977 32.276 30.300 -0.002 0.000 1.173 157 R HN 0.530 nan 8.270 nan 0.000 0.456 158 F N -0.426 119.609 119.950 0.142 0.000 2.618 158 F HA 0.487 5.014 4.527 0.001 0.000 0.332 158 F C 0.209 176.090 175.800 0.135 0.000 1.061 158 F CA -0.963 57.139 58.000 0.171 0.000 0.974 158 F CB 1.554 40.656 39.000 0.169 0.000 1.310 158 F HN 0.328 nan 8.300 nan 0.000 0.491 159 C N 3.778 123.303 119.300 0.375 0.000 2.814 159 C HA 0.558 5.018 4.460 0.001 0.000 0.269 159 C C -2.829 172.313 174.990 0.254 0.000 1.090 159 C CA -2.316 56.839 59.018 0.229 0.000 1.492 159 C CB -0.593 27.221 27.740 0.125 0.000 1.825 159 C HN 0.424 nan 8.230 nan 0.000 0.442 160 P HA 0.240 nan 4.420 nan 0.000 0.268 160 P C -0.966 176.364 177.300 0.049 0.000 1.205 160 P CA 0.466 63.660 63.100 0.156 0.000 0.771 160 P CB 0.392 32.032 31.700 -0.100 0.000 0.858 161 K N 1.965 122.424 120.400 0.098 0.000 2.557 161 K HA 0.591 4.911 4.320 0.001 0.000 0.257 161 K C -1.453 175.265 176.600 0.196 0.000 0.933 161 K CA -0.629 55.733 56.287 0.125 0.000 0.820 161 K CB 1.617 34.213 32.500 0.159 0.000 1.330 161 K HN 0.684 nan 8.250 nan 0.000 0.432 162 G N 1.581 110.463 108.800 0.137 0.000 3.071 162 G HA2 0.322 4.282 3.960 0.001 0.000 0.620 162 G HA3 0.322 4.282 3.960 0.001 0.000 0.620 162 G C 0.424 175.341 174.900 0.028 0.000 1.204 162 G CA 0.016 45.172 45.100 0.092 0.000 1.200 162 G HN 1.263 nan 8.290 nan 0.000 0.530 163 G N 0.183 109.021 108.800 0.064 0.000 2.143 163 G HA2 -0.202 3.759 3.960 0.001 0.000 0.248 163 G HA3 -0.202 3.759 3.960 0.001 0.000 0.248 163 G C 0.519 175.475 174.900 0.092 0.000 0.991 163 G CA 0.563 45.702 45.100 0.064 0.000 0.689 163 G HN 1.457 nan 8.290 nan 0.000 0.522 164 I N 1.623 122.256 120.570 0.106 0.000 2.396 164 I HA 0.542 4.713 4.170 0.001 0.000 0.292 164 I C 0.881 177.105 176.117 0.179 0.000 0.999 164 I CA 0.167 61.552 61.300 0.141 0.000 1.310 164 I CB 1.572 39.625 38.000 0.088 0.000 1.404 164 I HN 0.381 nan 8.210 nan 0.000 0.496 165 S N 5.273 120.989 115.700 0.028 0.000 2.806 165 S HA 0.546 5.017 4.470 0.001 0.000 0.306 165 S C -2.462 171.717 174.600 -0.702 0.000 1.167 165 S CA -1.259 56.698 58.200 -0.406 0.000 0.847 165 S CB 1.792 64.825 63.200 -0.278 0.000 1.216 165 S HN 0.260 nan 8.310 nan 0.000 0.532 166 P HA 0.175 nan 4.420 nan 0.000 0.226 166 P C 1.097 178.342 177.300 -0.092 0.000 1.153 166 P CA 1.283 63.935 63.100 -0.746 0.000 0.777 166 P CB -0.162 31.067 31.700 -0.785 0.000 0.794 167 A N 0.352 123.097 122.820 -0.125 0.000 2.072 167 A HA -0.085 4.235 4.320 0.001 0.000 0.216 167 A C 1.679 179.310 177.584 0.078 0.000 1.156 167 A CA 1.509 53.539 52.037 -0.011 0.000 0.701 167 A CB -0.812 18.161 19.000 -0.045 0.000 0.816 167 A HN 0.313 nan 8.150 nan 0.000 0.458 168 N N -2.333 116.457 118.700 0.151 0.000 2.168 168 N HA -0.032 4.708 4.740 0.001 0.000 0.216 168 N C 1.185 176.916 175.510 0.367 0.000 1.259 168 N CA 0.440 53.619 53.050 0.215 0.000 0.902 168 N CB -0.848 37.773 38.487 0.222 0.000 1.079 168 N HN 0.590 nan 8.380 nan 0.000 0.507 169 Y N 0.813 121.219 120.300 0.177 0.000 2.384 169 Y HA 0.067 4.618 4.550 0.001 0.000 0.289 169 Y C 1.685 177.726 175.900 0.235 0.000 1.152 169 Y CA 0.509 58.769 58.100 0.267 0.000 1.258 169 Y CB -0.131 38.505 38.460 0.292 0.000 0.979 169 Y HN -0.111 nan 8.280 nan 0.000 0.549 170 R N 0.732 121.146 120.500 -0.143 0.000 2.189 170 R HA -0.091 4.250 4.340 0.001 0.000 0.218 170 R C 1.410 177.687 176.300 -0.038 0.000 1.074 170 R CA 1.153 57.123 56.100 -0.216 0.000 0.991 170 R CB -0.181 29.983 30.300 -0.225 0.000 0.883 170 R HN 0.473 nan 8.270 nan 0.000 0.457 171 D N 0.008 120.423 120.400 0.024 0.000 2.144 171 D HA -0.165 4.475 4.640 0.001 0.000 0.200 171 D C 1.547 177.806 176.300 -0.068 0.000 0.978 171 D CA 1.434 55.406 54.000 -0.046 0.000 0.833 171 D CB -0.156 40.585 40.800 -0.099 0.000 0.961 171 D HN 0.273 nan 8.370 nan 0.000 0.470 172 Y N 0.882 121.208 120.300 0.044 0.000 2.206 172 Y HA 0.026 4.576 4.550 0.001 0.000 0.292 172 Y C 2.528 178.452 175.900 0.041 0.000 1.123 172 Y CA 0.413 58.547 58.100 0.056 0.000 1.142 172 Y CB -0.385 38.146 38.460 0.119 0.000 1.006 172 Y HN -0.128 nan 8.280 nan 0.000 0.518 173 L N -0.644 120.697 121.223 0.197 0.000 2.187 173 L HA -0.253 4.088 4.340 0.001 0.000 0.213 173 L C 2.508 179.409 176.870 0.051 0.000 1.100 173 L CA 1.009 55.910 54.840 0.101 0.000 0.765 173 L CB -0.688 41.383 42.059 0.019 0.000 0.904 173 L HN 0.237 nan 8.230 nan 0.000 0.437 174 A N -0.261 122.572 122.820 0.022 0.000 2.121 174 A HA 0.023 4.343 4.320 0.001 0.000 0.218 174 A C 1.208 178.796 177.584 0.007 0.000 1.154 174 A CA 0.405 52.442 52.037 -0.001 0.000 0.679 174 A CB -0.452 18.533 19.000 -0.025 0.000 0.795 174 A HN 0.265 nan 8.150 nan 0.000 0.458 175 L N -0.190 121.045 121.223 0.021 0.000 2.426 175 L HA 0.102 4.442 4.340 0.001 0.000 0.271 175 L C 1.245 178.144 176.870 0.048 0.000 1.169 175 L CA -0.401 54.451 54.840 0.020 0.000 0.836 175 L CB 0.593 42.661 42.059 0.014 0.000 1.112 175 L HN 0.263 nan 8.230 nan 0.000 0.465 176 K N 0.772 121.199 120.400 0.044 0.000 2.148 176 K HA -0.112 4.209 4.320 0.001 0.000 0.204 176 K C 1.916 178.574 176.600 0.097 0.000 1.050 176 K CA 1.515 57.837 56.287 0.059 0.000 0.942 176 K CB -0.019 32.510 32.500 0.048 0.000 0.724 176 K HN 0.766 nan 8.250 nan 0.000 0.446 177 S N 0.191 115.968 115.700 0.129 0.000 2.522 177 S HA 0.022 4.493 4.470 0.001 0.000 0.227 177 S C 0.783 175.550 174.600 0.278 0.000 0.986 177 S CA -0.212 58.126 58.200 0.230 0.000 0.929 177 S CB 0.010 63.394 63.200 0.306 0.000 0.769 177 S HN -0.099 nan 8.310 nan 0.000 0.529 178 V N 2.626 122.659 119.914 0.198 0.000 2.383 178 V HA 0.330 4.450 4.120 0.001 0.000 0.275 178 V C 0.883 177.065 176.094 0.146 0.000 1.036 178 V CA -0.383 62.041 62.300 0.206 0.000 0.889 178 V CB 1.206 33.150 31.823 0.201 0.000 0.985 178 V HN 0.417 nan 8.190 nan 0.000 0.459 179 L N 4.140 125.443 121.223 0.134 0.000 2.298 179 L HA 0.213 4.554 4.340 0.001 0.000 0.209 179 L C 0.798 177.713 176.870 0.075 0.000 1.084 179 L CA 0.637 55.526 54.840 0.082 0.000 0.816 179 L CB 0.438 42.527 42.059 0.051 0.000 0.967 179 L HN 0.897 nan 8.230 nan 0.000 0.460 180 C N -1.917 117.441 119.300 0.096 0.000 3.211 180 C HA 0.624 5.085 4.460 0.001 0.000 0.350 180 C C -0.987 174.073 174.990 0.116 0.000 1.413 180 C CA -1.593 57.480 59.018 0.092 0.000 1.203 180 C CB 0.807 28.572 27.740 0.042 0.000 1.506 180 C HN 0.176 nan 8.230 nan 0.000 0.448 181 I N -0.632 120.008 120.570 0.117 0.000 3.042 181 I HA 0.907 5.078 4.170 0.001 0.000 0.310 181 I C 0.040 176.186 176.117 0.048 0.000 1.117 181 I CA -0.848 60.515 61.300 0.106 0.000 1.003 181 I CB 1.497 39.600 38.000 0.171 0.000 1.228 181 I HN 1.268 nan 8.210 nan 0.000 0.443 182 G N 1.194 110.012 108.800 0.029 0.000 2.329 182 G HA2 0.626 4.586 3.960 0.001 0.000 0.309 182 G HA3 0.626 4.586 3.960 0.001 0.000 0.309 182 G C -0.389 174.481 174.900 -0.050 0.000 1.110 182 G CA -0.535 44.555 45.100 -0.017 0.000 0.923 182 G HN 1.068 nan 8.290 nan 0.000 0.430 183 G N 0.567 109.234 108.800 -0.222 0.000 2.470 183 G HA2 0.455 4.415 3.960 0.001 0.000 0.320 183 G HA3 0.455 4.415 3.960 0.001 0.000 0.320 183 G C 0.599 175.247 174.900 -0.420 0.000 1.245 183 G CA -0.124 44.697 45.100 -0.466 0.000 0.935 183 G HN 0.874 nan 8.290 nan 0.000 0.476 184 S N 0.115 115.712 115.700 -0.171 0.000 2.568 184 S HA 0.031 4.502 4.470 0.001 0.000 0.232 184 S C 1.025 175.604 174.600 -0.035 0.000 0.975 184 S CA -0.279 57.863 58.200 -0.097 0.000 0.949 184 S CB -0.303 62.904 63.200 0.012 0.000 0.829 184 S HN 0.906 nan 8.310 nan 0.000 0.479 185 W N 0.948 122.216 121.300 -0.053 0.000 3.278 185 W HA 0.497 5.157 4.660 0.001 0.000 0.308 185 W C 0.711 177.198 176.519 -0.054 0.000 1.253 185 W CA -0.513 56.798 57.345 -0.056 0.000 1.759 185 W CB -0.396 29.018 29.460 -0.076 0.000 1.093 185 W HN 0.112 nan 8.180 nan 0.000 0.648 186 L N 1.274 122.202 121.223 -0.491 0.000 2.395 186 L HA 0.082 4.423 4.340 0.001 0.000 0.218 186 L C 0.105 176.907 176.870 -0.113 0.000 1.130 186 L CA 0.402 55.061 54.840 -0.301 0.000 0.826 186 L CB -0.381 41.448 42.059 -0.383 0.000 0.941 186 L HN -0.146 nan 8.230 nan 0.000 0.451 187 V N 0.583 120.442 119.914 -0.092 0.000 2.380 187 V HA 0.290 4.411 4.120 0.001 0.000 0.272 187 V C -2.343 173.732 176.094 -0.031 0.000 1.011 187 V CA -1.300 60.965 62.300 -0.058 0.000 0.826 187 V CB 1.028 32.815 31.823 -0.060 0.000 1.040 187 V HN -0.003 nan 8.190 nan 0.000 0.441 188 P HA 0.243 nan 4.420 nan 0.000 0.271 188 P C 0.986 178.270 177.300 -0.026 0.000 1.216 188 P CA -0.079 63.017 63.100 -0.007 0.000 0.771 188 P CB 1.296 32.993 31.700 -0.005 0.000 0.864 189 A N 3.297 126.111 122.820 -0.010 0.000 2.084 189 A HA -0.209 4.112 4.320 0.001 0.000 0.221 189 A C 1.540 179.113 177.584 -0.019 0.000 1.161 189 A CA 1.710 53.741 52.037 -0.009 0.000 0.653 189 A CB -0.732 18.269 19.000 0.002 0.000 0.802 189 A HN 0.546 nan 8.150 nan 0.000 0.457 190 D N 0.347 120.730 120.400 -0.027 0.000 2.106 190 D HA 0.008 4.648 4.640 0.001 0.000 0.203 190 D C 2.250 178.503 176.300 -0.078 0.000 0.977 190 D CA 1.261 55.239 54.000 -0.037 0.000 0.844 190 D CB -0.817 39.967 40.800 -0.026 0.000 1.002 190 D HN 0.397 nan 8.370 nan 0.000 0.461 191 A N 1.330 124.091 122.820 -0.099 0.000 2.009 191 A HA -0.197 4.124 4.320 0.001 0.000 0.222 191 A C 2.405 179.805 177.584 -0.307 0.000 1.175 191 A CA 1.184 53.117 52.037 -0.173 0.000 0.651 191 A CB -0.942 17.965 19.000 -0.155 0.000 0.815 191 A HN 0.192 nan 8.150 nan 0.000 0.459 192 L N -0.539 120.534 121.223 -0.249 0.000 2.044 192 L HA -0.206 4.135 4.340 0.001 0.000 0.205 192 L C 2.801 179.496 176.870 -0.291 0.000 1.075 192 L CA 1.682 56.325 54.840 -0.329 0.000 0.747 192 L CB -0.697 41.326 42.059 -0.061 0.000 0.903 192 L HN 0.740 nan 8.230 nan 0.000 0.435 193 E N 0.981 121.146 120.200 -0.059 0.000 2.007 193 E HA -0.280 4.071 4.350 0.001 0.000 0.203 193 E C 2.051 178.633 176.600 -0.030 0.000 1.020 193 E CA 1.361 57.788 56.400 0.044 0.000 0.845 193 E CB -0.584 29.134 29.700 0.030 0.000 0.779 193 E HN 0.322 nan 8.360 nan 0.000 0.466 194 A N 0.904 123.684 122.820 -0.068 0.000 2.245 194 A HA 0.036 4.357 4.320 0.001 0.000 0.217 194 A C 1.942 179.459 177.584 -0.111 0.000 1.171 194 A CA 1.385 53.384 52.037 -0.063 0.000 0.688 194 A CB -1.246 17.719 19.000 -0.058 0.000 0.781 194 A HN 0.802 nan 8.150 nan 0.000 0.479 195 G N -0.494 108.145 108.800 -0.268 0.000 2.246 195 G HA2 -0.262 3.699 3.960 0.001 0.000 0.273 195 G HA3 -0.262 3.699 3.960 0.001 0.000 0.273 195 G C 0.026 174.714 174.900 -0.354 0.000 1.055 195 G CA 0.447 45.301 45.100 -0.410 0.000 0.851 195 G HN 0.586 nan 8.290 nan 0.000 0.500 196 D N -0.192 119.992 120.400 -0.360 0.000 2.713 196 D HA 0.243 4.884 4.640 0.001 0.000 0.229 196 D C 1.352 177.519 176.300 -0.222 0.000 1.136 196 D CA -0.585 53.302 54.000 -0.189 0.000 1.010 196 D CB -0.274 40.453 40.800 -0.122 0.000 1.084 196 D HN 0.490 nan 8.370 nan 0.000 0.495 197 Y N 0.265 120.527 120.300 -0.064 0.000 2.384 197 Y HA -0.160 4.391 4.550 0.001 0.000 0.289 197 Y C 1.989 177.871 175.900 -0.030 0.000 1.152 197 Y CA 0.699 58.768 58.100 -0.053 0.000 1.258 197 Y CB 0.087 38.514 38.460 -0.055 0.000 0.979 197 Y HN 0.229 nan 8.280 nan 0.000 0.549 198 D N -0.335 120.124 120.400 0.099 0.000 2.144 198 D HA -0.132 4.508 4.640 0.001 0.000 0.200 198 D C 2.165 178.484 176.300 0.032 0.000 0.978 198 D CA 0.705 54.741 54.000 0.061 0.000 0.833 198 D CB -0.215 40.613 40.800 0.046 0.000 0.961 198 D HN 0.262 nan 8.370 nan 0.000 0.470 199 R N 0.508 121.010 120.500 0.005 0.000 2.081 199 R HA -0.060 4.281 4.340 0.001 0.000 0.235 199 R C 2.486 178.790 176.300 0.007 0.000 1.131 199 R CA 0.603 56.702 56.100 -0.002 0.000 0.960 199 R CB -0.429 29.854 30.300 -0.029 0.000 0.856 199 R HN 0.257 nan 8.270 nan 0.000 0.436 200 I N -0.129 120.436 120.570 -0.008 0.000 2.179 200 I HA -0.262 3.909 4.170 0.001 0.000 0.242 200 I C 2.153 178.283 176.117 0.022 0.000 1.088 200 I CA 1.528 62.827 61.300 -0.001 0.000 1.357 200 I CB -0.479 37.515 38.000 -0.009 0.000 1.051 200 I HN 0.150 nan 8.210 nan 0.000 0.409 201 T N 0.451 115.029 114.554 0.040 0.000 2.788 201 T HA -0.222 4.129 4.350 0.001 0.000 0.268 201 T C 1.920 176.644 174.700 0.039 0.000 1.044 201 T CA 1.336 63.460 62.100 0.040 0.000 1.139 201 T CB -0.170 68.726 68.868 0.046 0.000 0.867 201 T HN 0.305 nan 8.240 nan 0.000 0.454 202 K N 0.775 121.199 120.400 0.041 0.000 2.025 202 K HA 0.000 4.321 4.320 0.001 0.000 0.207 202 K C 2.245 178.883 176.600 0.064 0.000 1.049 202 K CA 0.991 57.306 56.287 0.047 0.000 0.933 202 K CB -0.285 32.240 32.500 0.041 0.000 0.714 202 K HN 0.277 nan 8.250 nan 0.000 0.438 203 L N 0.668 121.932 121.223 0.069 0.000 2.012 203 L HA -0.215 4.126 4.340 0.001 0.000 0.210 203 L C 2.680 179.610 176.870 0.099 0.000 1.073 203 L CA 1.436 56.343 54.840 0.111 0.000 0.748 203 L CB -0.623 41.503 42.059 0.112 0.000 0.891 203 L HN 0.305 nan 8.230 nan 0.000 0.431 204 A N 0.013 122.857 122.820 0.040 0.000 1.883 204 A HA -0.242 4.079 4.320 0.001 0.000 0.217 204 A C 2.378 179.997 177.584 0.058 0.000 1.186 204 A CA 1.780 53.828 52.037 0.019 0.000 0.624 204 A CB -0.558 18.442 19.000 -0.001 0.000 0.822 204 A HN 0.313 nan 8.150 nan 0.000 0.444 205 R N -0.358 120.178 120.500 0.060 0.000 2.094 205 R HA -0.190 4.150 4.340 0.001 0.000 0.239 205 R C 2.215 178.572 176.300 0.094 0.000 1.137 205 R CA 1.961 58.100 56.100 0.066 0.000 0.943 205 R CB -0.430 29.903 30.300 0.055 0.000 0.850 205 R HN 0.730 nan 8.270 nan 0.000 0.433 206 E N 0.236 120.501 120.200 0.110 0.000 2.077 206 E HA -0.198 4.152 4.350 0.001 0.000 0.193 206 E C 2.048 178.772 176.600 0.208 0.000 0.989 206 E CA 1.182 57.665 56.400 0.138 0.000 0.800 206 E CB -0.182 29.596 29.700 0.130 0.000 0.746 206 E HN 0.384 nan 8.360 nan 0.000 0.452 207 A N 1.144 124.109 122.820 0.242 0.000 1.851 207 A HA -0.198 4.123 4.320 0.001 0.000 0.216 207 A C 2.580 180.365 177.584 0.335 0.000 1.195 207 A CA 1.675 53.917 52.037 0.341 0.000 0.622 207 A CB -0.974 18.154 19.000 0.213 0.000 0.831 207 A HN 0.133 nan 8.150 nan 0.000 0.444 208 V N 0.132 120.165 119.914 0.197 0.000 2.287 208 V HA -0.315 3.806 4.120 0.001 0.000 0.248 208 V C 2.577 178.756 176.094 0.141 0.000 1.053 208 V CA 2.501 64.892 62.300 0.152 0.000 1.027 208 V CB -0.860 31.017 31.823 0.090 0.000 0.646 208 V HN 0.790 nan 8.190 nan 0.000 0.447 209 E N 0.512 120.789 120.200 0.129 0.000 2.051 209 E HA -0.191 4.160 4.350 0.001 0.000 0.192 209 E C 2.167 178.832 176.600 0.109 0.000 0.991 209 E CA 1.376 57.837 56.400 0.101 0.000 0.799 209 E CB -0.495 29.258 29.700 0.088 0.000 0.748 209 E HN 0.584 nan 8.360 nan 0.000 0.449 210 G N -0.263 108.643 108.800 0.176 0.000 2.708 210 G HA2 -0.087 3.874 3.960 0.001 0.000 0.210 210 G HA3 -0.087 3.874 3.960 0.001 0.000 0.210 210 G C 1.306 176.236 174.900 0.050 0.000 1.141 210 G CA 0.592 45.795 45.100 0.173 0.000 0.788 210 G HN 0.371 nan 8.290 nan 0.000 0.531 211 A N 0.299 123.155 122.820 0.059 0.000 2.030 211 A HA 0.267 4.587 4.320 0.001 0.000 0.215 211 A C 1.354 178.906 177.584 -0.053 0.000 1.164 211 A CA 0.096 52.090 52.037 -0.070 0.000 0.697 211 A CB 0.033 19.071 19.000 0.063 0.000 0.827 211 A HN 0.311 nan 8.150 nan 0.000 0.457 212 K N 0.949 121.347 120.400 -0.004 0.000 2.437 212 K HA 0.310 4.631 4.320 0.001 0.000 0.277 212 K C -0.345 176.243 176.600 -0.021 0.000 1.073 212 K CA 0.223 56.508 56.287 -0.003 0.000 1.105 212 K CB -0.194 32.314 32.500 0.013 0.000 0.881 212 K HN 0.425 nan 8.250 nan 0.000 0.475 213 L N 0.000 121.209 121.223 -0.023 0.000 2.949 213 L HA 0.000 4.341 4.340 0.001 0.000 0.249 213 L CA 0.000 54.824 54.840 -0.028 0.000 0.813 213 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502