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 2qbg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 3.271 123.444 120.200 -0.044 0.000 2.156 2 E HA 0.670 5.020 4.350 -0.000 0.000 0.279 2 E C -1.390 175.170 176.600 -0.067 0.000 0.965 2 E CA -0.226 56.142 56.400 -0.054 0.000 0.789 2 E CB 1.134 30.814 29.700 -0.033 0.000 1.098 2 E HN 0.572 nan 8.360 nan 0.000 0.397 3 L N 4.711 125.880 121.223 -0.090 0.000 2.384 3 L HA 0.337 4.677 4.340 -0.000 0.000 0.261 3 L C -0.618 176.213 176.870 -0.065 0.000 1.024 3 L CA -0.830 53.954 54.840 -0.093 0.000 0.899 3 L CB 1.023 42.987 42.059 -0.159 0.000 1.243 3 L HN 0.350 nan 8.230 nan 0.000 0.449 4 V N 4.544 124.433 119.914 -0.043 0.000 2.539 4 V HA -0.120 4.000 4.120 -0.000 0.000 0.300 4 V C 1.635 177.712 176.094 -0.028 0.000 1.019 4 V CA 0.209 62.491 62.300 -0.030 0.000 1.160 4 V CB 0.773 32.584 31.823 -0.020 0.000 0.901 4 V HN 0.538 nan 8.190 nan 0.000 0.481 5 L N 6.433 127.641 121.223 -0.025 0.000 2.855 5 L HA 0.020 4.360 4.340 -0.000 0.000 0.257 5 L C 1.813 178.678 176.870 -0.008 0.000 1.206 5 L CA 0.486 55.315 54.840 -0.018 0.000 1.042 5 L CB -0.982 41.066 42.059 -0.018 0.000 1.321 5 L HN 0.857 nan 8.230 nan 0.000 0.417 6 K N 0.815 121.211 120.400 -0.007 0.000 5.335 6 K HA -0.404 3.916 4.320 -0.000 0.000 0.272 6 K C 1.185 177.782 176.600 -0.005 0.000 0.665 6 K CA 2.758 59.044 56.287 -0.001 0.000 0.885 6 K CB -1.146 31.360 32.500 0.009 0.000 0.784 6 K HN 0.612 nan 8.250 nan 0.000 0.859 7 D N 0.239 120.637 120.400 -0.005 0.000 2.173 7 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 7 D C 1.831 178.124 176.300 -0.012 0.000 1.002 7 D CA 2.408 56.401 54.000 -0.011 0.000 0.881 7 D CB -0.953 39.836 40.800 -0.017 0.000 1.062 7 D HN 0.608 nan 8.370 nan 0.000 0.459 8 A N -0.821 121.991 122.820 -0.013 0.000 2.093 8 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 8 A C 1.261 178.837 177.584 -0.013 0.000 1.162 8 A CA 1.919 53.947 52.037 -0.014 0.000 0.655 8 A CB -1.002 17.989 19.000 -0.014 0.000 0.805 8 A HN 0.424 nan 8.150 nan 0.000 0.461 9 Q N -0.935 118.857 119.800 -0.013 0.000 2.454 9 Q HA -0.160 4.180 4.340 -0.000 0.000 0.341 9 Q C 0.147 176.138 176.000 -0.016 0.000 1.437 9 Q CA 0.961 56.756 55.803 -0.014 0.000 0.935 9 Q CB -2.066 26.665 28.738 -0.012 0.000 1.164 9 Q HN 0.491 nan 8.270 nan 0.000 0.373 10 S N -0.397 115.292 115.700 -0.019 0.000 2.730 10 S HA 0.671 5.141 4.470 -0.000 0.000 0.244 10 S C 0.578 175.162 174.600 -0.026 0.000 1.022 10 S CA 0.108 58.295 58.200 -0.020 0.000 1.014 10 S CB 0.680 63.869 63.200 -0.019 0.000 0.963 10 S HN 1.387 nan 8.310 nan 0.000 0.540 11 A N 1.495 124.296 122.820 -0.030 0.000 6.359 11 A HA -0.102 4.218 4.320 -0.000 0.000 0.256 11 A C 0.464 178.016 177.584 -0.053 0.000 2.122 11 A CA 0.821 52.834 52.037 -0.041 0.000 0.707 11 A CB -1.199 17.780 19.000 -0.036 0.000 1.048 11 A HN 0.514 nan 8.150 nan 0.000 0.373 12 L N -2.444 118.738 121.223 -0.069 0.000 2.195 12 L HA 0.260 4.600 4.340 -0.000 0.000 0.222 12 L C 0.733 177.550 176.870 -0.089 0.000 1.132 12 L CA 2.321 57.108 54.840 -0.088 0.000 1.159 12 L CB -0.739 41.239 42.059 -0.134 0.000 2.382 12 L HN 1.810 nan 8.230 nan 0.000 0.523 13 T N 0.797 115.295 114.554 -0.094 0.000 2.702 13 T HA -0.057 4.293 4.350 -0.000 0.000 0.487 13 T C -0.140 174.505 174.700 -0.091 0.000 0.797 13 T CA 0.827 62.882 62.100 -0.075 0.000 2.578 13 T CB -1.852 66.988 68.868 -0.047 0.000 1.695 13 T HN 0.523 nan 8.240 nan 0.000 0.564 14 V N -1.140 118.698 119.914 -0.126 0.000 3.221 14 V HA 0.957 5.077 4.120 -0.000 0.000 0.305 14 V C 0.769 176.853 176.094 -0.017 0.000 1.263 14 V CA -0.602 61.622 62.300 -0.126 0.000 1.048 14 V CB 1.882 33.483 31.823 -0.370 0.000 1.203 14 V HN 0.634 nan 8.190 nan 0.000 0.476 15 S N -0.560 115.193 115.700 0.089 0.000 2.549 15 S HA 0.188 4.658 4.470 -0.000 0.000 0.279 15 S C 0.811 175.521 174.600 0.185 0.000 1.321 15 S CA 0.471 58.757 58.200 0.144 0.000 1.054 15 S CB 0.519 63.825 63.200 0.176 0.000 0.899 15 S HN 0.981 nan 8.310 nan 0.000 0.497 16 E N 2.337 122.603 120.200 0.110 0.000 2.250 16 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 16 E C 0.855 177.508 176.600 0.088 0.000 0.986 16 E CA 0.740 57.200 56.400 0.100 0.000 0.849 16 E CB 0.044 29.779 29.700 0.058 0.000 0.797 16 E HN 0.745 nan 8.360 nan 0.000 0.482 17 T N -0.332 114.262 114.554 0.066 0.000 3.148 17 T HA -0.037 4.313 4.350 -0.000 0.000 0.253 17 T C 1.237 175.942 174.700 0.008 0.000 1.134 17 T CA 1.138 63.258 62.100 0.033 0.000 1.051 17 T CB 0.155 69.035 68.868 0.021 0.000 0.959 17 T HN 0.215 nan 8.240 nan 0.000 0.525 18 T N -2.316 112.255 114.554 0.028 0.000 3.262 18 T HA 0.403 4.753 4.350 -0.000 0.000 0.300 18 T C 0.408 174.924 174.700 -0.306 0.000 0.959 18 T CA -0.485 61.550 62.100 -0.109 0.000 0.936 18 T CB -0.102 68.717 68.868 -0.082 0.000 1.169 18 T HN 0.199 nan 8.240 nan 0.000 0.532 19 F N 0.104 120.051 119.950 -0.005 0.000 3.020 19 F HA 0.498 5.025 4.527 -0.000 0.000 0.392 19 F C 1.608 177.409 175.800 0.002 0.000 1.018 19 F CA -0.223 57.774 58.000 -0.004 0.000 1.045 19 F CB 1.173 40.168 39.000 -0.009 0.000 1.261 19 F HN 0.315 nan 8.300 nan 0.000 0.549 20 G N 0.636 109.528 108.800 0.153 0.000 4.299 20 G HA2 0.219 4.179 3.960 -0.000 0.000 0.290 20 G HA3 0.219 4.179 3.960 -0.000 0.000 0.290 20 G C 0.318 175.257 174.900 0.065 0.000 1.019 20 G CA -0.399 44.761 45.100 0.100 0.000 0.790 20 G HN 0.151 nan 8.290 nan 0.000 0.452 21 R N 0.168 120.698 120.500 0.050 0.000 2.954 21 R HA 0.416 4.756 4.340 -0.000 0.000 0.276 21 R C -0.918 175.416 176.300 0.057 0.000 1.218 21 R CA 0.000 56.123 56.100 0.037 0.000 1.149 21 R CB -0.024 30.283 30.300 0.011 0.000 1.112 21 R HN 0.046 nan 8.270 nan 0.000 0.577 22 D N -0.509 119.922 120.400 0.053 0.000 2.175 22 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 22 D C -1.031 175.340 176.300 0.119 0.000 1.047 22 D CA -0.575 53.473 54.000 0.080 0.000 0.883 22 D CB 0.532 41.361 40.800 0.049 0.000 1.180 22 D HN 0.390 nan 8.370 nan 0.000 0.438 23 F N 1.723 121.668 119.950 -0.008 0.000 2.502 23 F HA 0.130 4.657 4.527 -0.000 0.000 0.371 23 F C 0.474 176.271 175.800 -0.005 0.000 1.083 23 F CA -0.499 57.496 58.000 -0.009 0.000 1.174 23 F CB 0.127 39.124 39.000 -0.005 0.000 1.096 23 F HN 0.391 nan 8.300 nan 0.000 0.545 24 N N 5.401 123.803 118.700 -0.496 0.000 3.105 24 N HA 0.021 4.760 4.740 -0.000 0.000 0.256 24 N C 1.191 176.296 175.510 -0.675 0.000 1.174 24 N CA -0.135 52.664 53.050 -0.418 0.000 1.030 24 N CB 0.202 38.551 38.487 -0.230 0.000 1.305 24 N HN 0.898 nan 8.380 nan 0.000 0.509 25 E N 2.425 122.147 120.200 -0.796 0.000 2.065 25 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 25 E C 1.728 178.193 176.600 -0.225 0.000 1.016 25 E CA 1.780 57.833 56.400 -0.578 0.000 0.818 25 E CB -0.025 29.602 29.700 -0.121 0.000 0.749 25 E HN 0.727 nan 8.360 nan 0.000 0.453 26 A N 1.038 123.772 122.820 -0.143 0.000 1.903 26 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 26 A C 2.152 179.731 177.584 -0.009 0.000 1.191 26 A CA 1.813 53.820 52.037 -0.050 0.000 0.638 26 A CB -0.895 18.075 19.000 -0.050 0.000 0.823 26 A HN 0.407 nan 8.150 nan 0.000 0.451 27 L N 0.597 121.773 121.223 -0.078 0.000 1.943 27 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 27 L C 2.612 179.460 176.870 -0.038 0.000 1.074 27 L CA 2.834 57.641 54.840 -0.056 0.000 0.759 27 L CB -1.002 41.001 42.059 -0.092 0.000 0.888 27 L HN 0.525 nan 8.230 nan 0.000 0.433 28 V N -1.837 118.014 119.914 -0.106 0.000 2.439 28 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 28 V C 2.508 178.619 176.094 0.028 0.000 1.074 28 V CA 2.400 64.670 62.300 -0.049 0.000 1.076 28 V CB -1.662 30.104 31.823 -0.095 0.000 0.664 28 V HN 0.817 nan 8.190 nan 0.000 0.461 29 H N 0.711 119.758 119.070 -0.040 0.000 2.293 29 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 29 H C 2.337 177.676 175.328 0.018 0.000 1.082 29 H CA 2.357 58.408 56.048 0.004 0.000 1.308 29 H CB -0.363 29.397 29.762 -0.004 0.000 1.375 29 H HN 0.559 nan 8.280 nan 0.000 0.495 30 Q N 0.240 120.038 119.800 -0.003 0.000 2.508 30 Q HA -0.080 4.260 4.340 -0.000 0.000 0.214 30 Q C 1.419 177.395 176.000 -0.040 0.000 0.979 30 Q CA 1.156 56.935 55.803 -0.040 0.000 0.911 30 Q CB 0.250 29.009 28.738 0.035 0.000 0.969 30 Q HN 0.481 nan 8.270 nan 0.000 0.504 31 V N -0.586 119.318 119.914 -0.017 0.000 2.581 31 V HA -0.120 4.000 4.120 -0.000 0.000 0.240 31 V C 2.255 178.383 176.094 0.056 0.000 1.054 31 V CA 1.091 63.421 62.300 0.049 0.000 1.076 31 V CB -0.095 31.787 31.823 0.100 0.000 0.748 31 V HN 0.392 nan 8.190 nan 0.000 0.474 32 V N -1.146 118.772 119.914 0.007 0.000 2.594 32 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 32 V C 2.139 178.231 176.094 -0.003 0.000 1.069 32 V CA 1.979 64.289 62.300 0.015 0.000 1.082 32 V CB -0.951 30.869 31.823 -0.004 0.000 0.680 32 V HN 0.295 nan 8.190 nan 0.000 0.469 33 V N 0.899 120.739 119.914 -0.123 0.000 2.407 33 V HA -0.026 4.094 4.120 -0.000 0.000 0.245 33 V C 3.092 179.168 176.094 -0.030 0.000 1.041 33 V CA 1.814 64.041 62.300 -0.123 0.000 1.040 33 V CB -1.020 30.651 31.823 -0.252 0.000 0.671 33 V HN 0.631 nan 8.190 nan 0.000 0.455 34 A N -0.853 121.960 122.820 -0.011 0.000 1.902 34 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 34 A C 2.162 179.759 177.584 0.020 0.000 1.181 34 A CA 2.078 54.117 52.037 0.003 0.000 0.623 34 A CB -0.740 18.265 19.000 0.007 0.000 0.818 34 A HN 0.605 nan 8.150 nan 0.000 0.443 35 Y N 0.284 120.563 120.300 -0.036 0.000 2.314 35 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 35 Y C 2.610 178.497 175.900 -0.022 0.000 1.129 35 Y CA 0.543 58.629 58.100 -0.023 0.000 1.201 35 Y CB -0.384 38.078 38.460 0.003 0.000 0.999 35 Y HN 0.323 nan 8.280 nan 0.000 0.541 36 A N 0.726 123.645 122.820 0.166 0.000 1.883 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 36 A C 1.849 179.440 177.584 0.012 0.000 1.186 36 A CA 1.310 53.400 52.037 0.090 0.000 0.624 36 A CB -1.411 17.607 19.000 0.030 0.000 0.822 36 A HN 0.445 nan 8.150 nan 0.000 0.444 37 A N -3.037 119.773 122.820 -0.016 0.000 2.296 37 A HA 0.486 4.806 4.320 -0.000 0.000 0.276 37 A C 1.988 179.527 177.584 -0.076 0.000 1.356 37 A CA 0.491 52.505 52.037 -0.039 0.000 0.825 37 A CB -0.864 18.135 19.000 -0.002 0.000 1.308 37 A HN 2.013 nan 8.150 nan 0.000 0.515 38 G N -1.720 107.047 108.800 -0.054 0.000 2.934 38 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.231 38 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.231 38 G C 1.491 176.325 174.900 -0.110 0.000 1.235 38 G CA 1.688 46.729 45.100 -0.098 0.000 0.812 38 G HN 2.003 nan 8.290 nan 0.000 0.521 39 A N 0.851 123.592 122.820 -0.131 0.000 2.168 39 A HA 0.332 4.652 4.320 -0.000 0.000 0.215 39 A C 1.804 179.354 177.584 -0.056 0.000 1.152 39 A CA 1.556 53.536 52.037 -0.095 0.000 0.716 39 A CB -0.207 18.757 19.000 -0.060 0.000 0.794 39 A HN 0.463 nan 8.150 nan 0.000 0.465 40 R N -0.291 120.172 120.500 -0.062 0.000 3.160 40 R HA 0.231 4.571 4.340 -0.000 0.000 0.266 40 R C -0.027 176.263 176.300 -0.016 0.000 1.167 40 R CA 0.297 56.352 56.100 -0.076 0.000 1.124 40 R CB -0.168 30.032 30.300 -0.166 0.000 1.034 40 R HN 0.564 nan 8.270 nan 0.000 0.536 41 Q N -1.819 117.987 119.800 0.009 0.000 2.507 41 Q HA 0.214 4.554 4.340 -0.000 0.000 0.248 41 Q C 0.184 176.235 176.000 0.085 0.000 0.941 41 Q CA -0.025 55.804 55.803 0.043 0.000 1.003 41 Q CB 1.287 30.033 28.738 0.014 0.000 1.517 41 Q HN 0.755 nan 8.270 nan 0.000 0.443 42 G N 1.297 110.158 108.800 0.103 0.000 2.887 42 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.189 42 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.189 42 G C -0.008 174.933 174.900 0.069 0.000 1.467 42 G CA 1.153 46.316 45.100 0.105 0.000 0.818 42 G HN 1.430 nan 8.290 nan 0.000 0.641 43 T N -1.524 113.055 114.554 0.041 0.000 2.413 43 T HA -0.145 4.205 4.350 -0.000 0.000 0.516 43 T C -0.214 174.505 174.700 0.033 0.000 0.823 43 T CA 0.902 63.020 62.100 0.029 0.000 2.731 43 T CB -1.294 67.588 68.868 0.023 0.000 1.694 43 T HN 0.678 nan 8.240 nan 0.000 0.469 44 R N 1.707 122.225 120.500 0.030 0.000 2.564 44 R HA 0.787 5.127 4.340 -0.000 0.000 0.284 44 R C 0.920 177.235 176.300 0.025 0.000 1.031 44 R CA -0.169 55.950 56.100 0.032 0.000 0.904 44 R CB 1.904 32.229 30.300 0.042 0.000 1.199 44 R HN 0.707 nan 8.270 nan 0.000 0.443 45 A N 2.307 125.141 122.820 0.022 0.000 3.707 45 A HA 0.114 4.434 4.320 -0.000 0.000 0.150 45 A C -0.545 177.051 177.584 0.021 0.000 1.404 45 A CA 0.575 52.623 52.037 0.018 0.000 0.977 45 A CB -0.165 18.844 19.000 0.016 0.000 1.174 45 A HN 0.626 nan 8.150 nan 0.000 0.547 46 Q N -1.314 118.498 119.800 0.020 0.000 2.798 46 Q HA -0.091 4.249 4.340 -0.000 0.000 0.167 46 Q C -1.232 174.777 176.000 0.014 0.000 1.478 46 Q CA 0.946 56.762 55.803 0.021 0.000 0.498 46 Q CB -1.252 27.506 28.738 0.033 0.000 0.665 46 Q HN 0.697 nan 8.270 nan 0.000 0.319 47 K N 1.691 122.095 120.400 0.007 0.000 2.425 47 K HA 0.413 4.733 4.320 -0.000 0.000 0.259 47 K C 0.571 177.165 176.600 -0.010 0.000 0.978 47 K CA -0.236 56.050 56.287 -0.000 0.000 0.883 47 K CB 1.522 34.020 32.500 -0.002 0.000 1.110 47 K HN 0.683 nan 8.250 nan 0.000 0.436 48 T N -0.276 114.270 114.554 -0.013 0.000 2.734 48 T HA -0.015 4.335 4.350 -0.000 0.000 0.314 48 T C 1.436 176.111 174.700 -0.042 0.000 1.057 48 T CA -0.165 61.916 62.100 -0.032 0.000 1.047 48 T CB 0.700 69.552 68.868 -0.026 0.000 0.991 48 T HN 0.785 nan 8.240 nan 0.000 0.540 49 R N 0.723 121.184 120.500 -0.064 0.000 2.249 49 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 49 R C 2.058 178.322 176.300 -0.061 0.000 1.121 49 R CA 1.397 57.453 56.100 -0.072 0.000 0.997 49 R CB -0.860 29.379 30.300 -0.102 0.000 0.867 49 R HN 0.650 nan 8.270 nan 0.000 0.465 50 A N 1.178 123.970 122.820 -0.048 0.000 2.081 50 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 50 A C 1.654 179.221 177.584 -0.028 0.000 1.158 50 A CA 0.482 52.496 52.037 -0.037 0.000 0.724 50 A CB 0.054 19.036 19.000 -0.029 0.000 0.826 50 A HN 0.490 nan 8.150 nan 0.000 0.463 51 E N 0.213 120.399 120.200 -0.024 0.000 2.057 51 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 51 E C 0.088 176.678 176.600 -0.016 0.000 0.969 51 E CA 0.242 56.633 56.400 -0.016 0.000 0.812 51 E CB -0.480 29.214 29.700 -0.010 0.000 0.777 51 E HN 0.241 nan 8.360 nan 0.000 0.455 52 V N 4.299 124.201 119.914 -0.019 0.000 2.717 52 V HA -0.118 4.002 4.120 -0.000 0.000 0.302 52 V C 0.945 177.029 176.094 -0.017 0.000 1.097 52 V CA 0.902 63.192 62.300 -0.016 0.000 1.262 52 V CB -0.693 31.119 31.823 -0.019 0.000 0.846 52 V HN 0.373 nan 8.190 nan 0.000 0.485 53 T N 2.985 117.532 114.554 -0.011 0.000 2.940 53 T HA 0.532 4.882 4.350 -0.000 0.000 0.309 53 T C 0.324 175.017 174.700 -0.012 0.000 1.056 53 T CA 0.269 62.363 62.100 -0.010 0.000 1.137 53 T CB 1.136 70.001 68.868 -0.005 0.000 0.976 53 T HN 1.823 nan 8.240 nan 0.000 0.547 54 G N 0.851 109.642 108.800 -0.014 0.000 2.336 54 G HA2 0.394 4.354 3.960 -0.000 0.000 0.300 54 G HA3 0.394 4.354 3.960 -0.000 0.000 0.300 54 G C -0.628 174.259 174.900 -0.021 0.000 1.375 54 G CA -0.325 44.766 45.100 -0.016 0.000 0.885 54 G HN 1.016 nan 8.290 nan 0.000 0.599 55 S N -1.448 114.239 115.700 -0.022 0.000 2.655 55 S HA 0.604 5.074 4.470 -0.000 0.000 0.265 55 S C 1.648 176.225 174.600 -0.039 0.000 1.240 55 S CA 0.926 59.113 58.200 -0.023 0.000 0.986 55 S CB 1.066 64.257 63.200 -0.015 0.000 0.985 55 S HN 1.864 nan 8.310 nan 0.000 0.562 56 G N 0.628 109.409 108.800 -0.032 0.000 2.719 56 G HA2 0.107 4.067 3.960 -0.000 0.000 0.211 56 G HA3 0.107 4.067 3.960 -0.000 0.000 0.211 56 G C 0.360 175.235 174.900 -0.042 0.000 1.140 56 G CA -0.233 44.843 45.100 -0.041 0.000 0.790 56 G HN 0.710 nan 8.290 nan 0.000 0.529 57 K N 1.329 121.715 120.400 -0.023 0.000 2.472 57 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 57 K C -0.548 176.019 176.600 -0.055 0.000 1.028 57 K CA 0.016 56.300 56.287 -0.006 0.000 1.045 57 K CB 0.277 32.785 32.500 0.013 0.000 0.902 57 K HN -0.050 nan 8.250 nan 0.000 0.478 58 K N 5.982 126.338 120.400 -0.074 0.000 2.227 58 K HA 0.244 4.564 4.320 -0.000 0.000 0.280 58 K C -2.511 173.973 176.600 -0.195 0.000 1.041 58 K CA -2.076 54.047 56.287 -0.275 0.000 0.905 58 K CB 1.031 33.167 32.500 -0.606 0.000 1.068 58 K HN 0.345 nan 8.250 nan 0.000 0.470 59 P HA -0.046 nan 4.420 nan 0.000 0.257 59 P C -0.634 176.667 177.300 0.000 0.000 1.359 59 P CA 0.146 63.235 63.100 -0.019 0.000 1.239 59 P CB -0.062 31.659 31.700 0.035 0.000 1.549 60 W N 1.538 122.851 121.300 0.023 0.000 1.877 60 W HA 0.273 4.933 4.660 -0.000 0.000 0.645 60 W C 1.532 178.065 176.519 0.024 0.000 1.412 60 W CA -0.701 56.654 57.345 0.017 0.000 0.998 60 W CB 0.243 29.702 29.460 -0.001 0.000 3.511 60 W HN -0.017 nan 8.180 nan 0.000 0.755 61 R N 0.137 120.871 120.500 0.390 0.000 3.080 61 R HA -0.231 4.109 4.340 -0.000 0.000 0.484 61 R C 0.996 177.323 176.300 0.045 0.000 0.617 61 R CA 1.467 57.646 56.100 0.131 0.000 1.389 61 R CB -1.959 28.425 30.300 0.140 0.000 2.070 61 R HN 0.725 nan 8.270 nan 0.000 0.394 62 Q N 0.532 120.426 119.800 0.157 0.000 2.561 62 Q HA -0.313 4.027 4.340 -0.000 0.000 0.449 62 Q C -0.715 175.317 176.000 0.054 0.000 0.575 62 Q CA 3.117 58.899 55.803 -0.036 0.000 1.008 62 Q CB -0.626 27.642 28.738 -0.784 0.000 1.835 62 Q HN 0.569 nan 8.270 nan 0.000 1.046 63 K N -0.252 120.115 120.400 -0.055 0.000 2.126 63 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 63 K C 0.897 177.500 176.600 0.005 0.000 1.007 63 K CA 0.090 56.371 56.287 -0.011 0.000 0.928 63 K CB 0.782 33.257 32.500 -0.041 0.000 1.013 63 K HN 0.771 nan 8.250 nan 0.000 0.473 64 G N 0.233 109.043 108.800 0.017 0.000 2.358 64 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.224 64 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.224 64 G C 0.377 175.298 174.900 0.035 0.000 1.073 64 G CA 0.441 45.552 45.100 0.019 0.000 0.635 64 G HN 0.695 nan 8.290 nan 0.000 0.509 65 T N 0.770 115.358 114.554 0.057 0.000 2.889 65 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 65 T C 1.817 176.559 174.700 0.070 0.000 0.995 65 T CA 0.697 62.838 62.100 0.069 0.000 1.092 65 T CB 1.097 70.025 68.868 0.101 0.000 0.954 65 T HN 1.136 nan 8.240 nan 0.000 0.506 66 G N 3.986 112.819 108.800 0.055 0.000 2.432 66 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 66 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 66 G C 0.853 175.788 174.900 0.058 0.000 1.135 66 G CA 0.837 45.966 45.100 0.048 0.000 0.767 66 G HN 0.968 nan 8.290 nan 0.000 0.550 67 R N 0.225 120.768 120.500 0.072 0.000 2.944 67 R HA 0.437 4.777 4.340 -0.000 0.000 0.279 67 R C -0.153 176.216 176.300 0.114 0.000 1.048 67 R CA 0.253 56.401 56.100 0.081 0.000 1.196 67 R CB 0.318 30.674 30.300 0.094 0.000 1.134 67 R HN 0.052 nan 8.270 nan 0.000 0.525 68 A N 2.063 124.957 122.820 0.125 0.000 2.252 68 A HA 0.329 4.649 4.320 -0.000 0.000 0.309 68 A C 0.353 178.060 177.584 0.204 0.000 1.285 68 A CA -0.664 51.463 52.037 0.150 0.000 0.900 68 A CB 0.304 19.377 19.000 0.122 0.000 1.157 68 A HN 0.957 nan 8.150 nan 0.000 0.536 69 R N 1.669 122.319 120.500 0.251 0.000 3.628 69 R HA -0.339 4.001 4.340 -0.000 0.000 0.518 69 R C 0.654 176.954 176.300 0.000 0.000 0.248 69 R CA 2.125 58.441 56.100 0.360 0.000 1.374 69 R CB -1.836 28.629 30.300 0.276 0.000 0.792 69 R HN 2.227 nan 8.270 nan 0.000 0.538 70 S N -0.832 114.714 115.700 -0.257 0.000 2.862 70 S HA 0.017 4.487 4.470 -0.000 0.000 0.856 70 S C 0.149 174.003 174.600 -1.242 0.000 0.886 70 S CA 1.041 58.880 58.200 -0.601 0.000 1.464 70 S CB -0.883 62.197 63.200 -0.201 0.000 1.050 70 S HN 1.194 nan 8.310 nan 0.000 0.253 71 G N 1.796 109.998 108.800 -0.997 0.000 3.443 71 G HA2 0.544 4.504 3.960 -0.000 0.000 0.252 71 G HA3 0.544 4.504 3.960 -0.000 0.000 0.252 71 G C 0.025 174.539 174.900 -0.643 0.000 1.015 71 G CA 0.791 45.361 45.100 -0.883 0.000 0.891 71 G HN 1.827 nan 8.290 nan 0.000 0.510 72 S N -0.818 114.442 115.700 -0.733 0.000 2.556 72 S HA 0.263 4.733 4.470 -0.000 0.000 0.280 72 S C -0.345 173.837 174.600 -0.697 0.000 1.141 72 S CA -0.605 57.263 58.200 -0.553 0.000 0.883 72 S CB 1.095 64.054 63.200 -0.402 0.000 1.103 72 S HN 0.187 nan 8.310 nan 0.000 0.453 73 I N 3.305 123.645 120.570 -0.383 0.000 3.646 73 I HA 0.282 4.452 4.170 -0.000 0.000 0.301 73 I C 1.094 177.139 176.117 -0.120 0.000 1.276 73 I CA 0.505 61.687 61.300 -0.197 0.000 1.254 73 I CB -0.181 37.806 38.000 -0.022 0.000 1.020 73 I HN 0.602 nan 8.210 nan 0.000 0.473 74 K N -0.169 120.101 120.400 -0.215 0.000 2.374 74 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 74 K C 0.823 177.332 176.600 -0.153 0.000 1.040 74 K CA -0.084 56.128 56.287 -0.125 0.000 1.085 74 K CB 0.594 33.025 32.500 -0.115 0.000 0.873 74 K HN 0.149 nan 8.250 nan 0.000 0.539 75 S N 2.535 118.044 115.700 -0.318 0.000 2.784 75 S HA -0.018 4.452 4.470 -0.000 0.000 0.322 75 S C -1.747 172.822 174.600 -0.053 0.000 1.234 75 S CA -1.000 57.020 58.200 -0.301 0.000 1.064 75 S CB 0.523 63.312 63.200 -0.686 0.000 0.787 75 S HN -0.032 nan 8.310 nan 0.000 0.506 76 P HA -0.155 nan 4.420 nan 0.000 0.217 76 P C 1.111 178.443 177.300 0.054 0.000 1.148 76 P CA 1.390 64.473 63.100 -0.029 0.000 0.834 76 P CB 0.040 31.681 31.700 -0.098 0.000 0.783 77 I N -3.303 117.341 120.570 0.124 0.000 2.233 77 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 77 I C 1.729 178.016 176.117 0.284 0.000 1.093 77 I CA 0.569 61.990 61.300 0.202 0.000 1.380 77 I CB -0.661 37.513 38.000 0.291 0.000 1.067 77 I HN 0.003 nan 8.210 nan 0.000 0.413 78 W N 2.216 123.479 121.300 -0.062 0.000 2.317 78 W HA -0.116 4.544 4.660 -0.000 0.000 0.350 78 W C 1.933 178.424 176.519 -0.047 0.000 1.258 78 W CA -0.320 56.991 57.345 -0.058 0.000 1.336 78 W CB 0.300 29.719 29.460 -0.069 0.000 1.201 78 W HN 0.192 nan 8.180 nan 0.000 0.599 79 R N 0.899 121.424 120.500 0.041 0.000 2.247 79 R HA -0.116 4.224 4.340 -0.000 0.000 0.179 79 R C 0.629 176.960 176.300 0.051 0.000 0.910 79 R CA 1.193 57.296 56.100 0.004 0.000 1.095 79 R CB -1.031 29.236 30.300 -0.055 0.000 0.663 79 R HN 0.370 nan 8.270 nan 0.000 0.538 80 S N -0.233 115.494 115.700 0.045 0.000 2.552 80 S HA 0.300 4.770 4.470 -0.000 0.000 0.289 80 S C 0.250 174.884 174.600 0.056 0.000 1.304 80 S CA 0.417 58.642 58.200 0.041 0.000 1.063 80 S CB 0.339 63.559 63.200 0.033 0.000 0.848 80 S HN 0.801 nan 8.310 nan 0.000 0.499 81 G N 1.285 110.105 108.800 0.032 0.000 2.757 81 G HA2 0.345 4.305 3.960 -0.000 0.000 0.686 81 G HA3 0.345 4.305 3.960 -0.000 0.000 0.686 81 G C 0.268 175.180 174.900 0.020 0.000 1.452 81 G CA -0.366 44.746 45.100 0.020 0.000 0.922 81 G HN 1.624 nan 8.290 nan 0.000 0.588 82 G N -1.301 107.496 108.800 -0.005 0.000 2.104 82 G HA2 0.536 4.496 3.960 -0.000 0.000 0.055 82 G HA3 0.536 4.496 3.960 -0.000 0.000 0.055 82 G C 0.353 175.228 174.900 -0.042 0.000 0.815 82 G CA 1.288 46.375 45.100 -0.022 0.000 1.125 82 G HN 2.550 nan 8.290 nan 0.000 0.379 83 V N 1.115 121.005 119.914 -0.041 0.000 3.964 83 V HA -0.219 3.901 4.120 -0.000 0.000 0.444 83 V C 1.691 177.713 176.094 -0.121 0.000 0.680 83 V CA 1.624 63.895 62.300 -0.047 0.000 1.854 83 V CB -2.066 29.747 31.823 -0.016 0.000 2.264 83 V HN 1.404 nan 8.190 nan 0.000 0.491 84 T N 3.103 117.531 114.554 -0.211 0.000 2.635 84 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 84 T C 0.435 174.724 174.700 -0.686 0.000 1.040 84 T CA 2.519 64.307 62.100 -0.520 0.000 1.156 84 T CB -0.158 68.284 68.868 -0.711 0.000 0.863 84 T HN 0.535 nan 8.240 nan 0.000 0.430 85 F N 1.178 121.130 119.950 0.003 0.000 2.453 85 F HA 0.631 5.158 4.527 -0.000 0.000 0.358 85 F C 0.272 176.073 175.800 0.002 0.000 1.129 85 F CA -1.842 56.159 58.000 0.001 0.000 1.200 85 F CB 0.046 39.048 39.000 0.002 0.000 1.431 85 F HN 0.033 nan 8.300 nan 0.000 0.503 86 A N 1.968 124.852 122.820 0.107 0.000 2.537 86 A HA 0.510 4.830 4.320 -0.000 0.000 0.260 86 A C 0.759 178.390 177.584 0.080 0.000 1.082 86 A CA 0.065 52.144 52.037 0.070 0.000 0.765 86 A CB -0.448 18.572 19.000 0.033 0.000 1.019 86 A HN 0.786 nan 8.150 nan 0.000 0.507 87 A N 4.344 127.207 122.820 0.071 0.000 2.445 87 A HA 0.569 4.889 4.320 -0.000 0.000 0.242 87 A C 0.611 178.219 177.584 0.040 0.000 1.075 87 A CA -0.032 52.039 52.037 0.057 0.000 0.777 87 A CB 0.205 19.238 19.000 0.056 0.000 1.013 87 A HN 0.837 nan 8.150 nan 0.000 0.493 88 R N 0.727 121.244 120.500 0.028 0.000 2.867 88 R HA 0.481 4.821 4.340 -0.000 0.000 0.268 88 R C -3.090 173.215 176.300 0.009 0.000 1.014 88 R CA -2.556 53.554 56.100 0.017 0.000 0.946 88 R CB -0.289 30.017 30.300 0.011 0.000 1.208 88 R HN 0.386 nan 8.270 nan 0.000 0.477 89 P HA -0.066 nan 4.420 nan 0.000 0.255 89 P C -0.542 176.745 177.300 -0.022 0.000 1.161 89 P CA 0.825 63.928 63.100 0.006 0.000 0.768 89 P CB 0.345 32.047 31.700 0.003 0.000 0.746 90 Q N 1.986 121.768 119.800 -0.030 0.000 2.306 90 Q HA 0.465 4.805 4.340 -0.000 0.000 0.269 90 Q C -0.618 175.288 176.000 -0.158 0.000 1.053 90 Q CA -0.671 55.037 55.803 -0.159 0.000 0.879 90 Q CB 1.526 30.058 28.738 -0.343 0.000 1.344 90 Q HN 0.286 nan 8.270 nan 0.000 0.464 91 D N -0.315 119.928 120.400 -0.262 0.000 2.363 91 D HA 0.208 4.848 4.640 -0.000 0.000 0.258 91 D C -0.974 175.222 176.300 -0.173 0.000 1.259 91 D CA -0.318 53.605 54.000 -0.128 0.000 0.921 91 D CB 0.226 40.980 40.800 -0.077 0.000 1.201 91 D HN 0.441 nan 8.370 nan 0.000 0.524 92 H N 0.659 119.711 119.070 -0.031 0.000 2.933 92 H HA 0.279 4.835 4.556 -0.000 0.000 0.306 92 H C -0.037 175.265 175.328 -0.044 0.000 1.142 92 H CA -0.073 55.956 56.048 -0.032 0.000 1.193 92 H CB -0.157 29.588 29.762 -0.028 0.000 1.330 92 H HN 0.036 nan 8.280 nan 0.000 0.585 93 S N 1.580 117.294 115.700 0.023 0.000 2.430 93 S HA 0.146 4.616 4.470 -0.000 0.000 0.289 93 S C 0.462 175.047 174.600 -0.025 0.000 1.143 93 S CA -0.734 57.458 58.200 -0.014 0.000 1.067 93 S CB 0.805 63.984 63.200 -0.036 0.000 0.964 93 S HN 0.496 nan 8.310 nan 0.000 0.485 94 Q N 2.113 121.898 119.800 -0.026 0.000 2.179 94 Q HA 0.331 4.671 4.340 -0.000 0.000 0.174 94 Q C 1.292 177.268 176.000 -0.040 0.000 1.044 94 Q CA -0.707 55.081 55.803 -0.026 0.000 1.105 94 Q CB 0.645 29.372 28.738 -0.018 0.000 1.213 94 Q HN 0.505 nan 8.270 nan 0.000 0.574 95 K N -0.411 119.969 120.400 -0.034 0.000 2.214 95 K HA 0.084 4.404 4.320 -0.000 0.000 0.210 95 K C -0.483 176.090 176.600 -0.045 0.000 1.036 95 K CA 0.642 56.906 56.287 -0.039 0.000 0.958 95 K CB 0.514 32.999 32.500 -0.026 0.000 0.973 95 K HN 0.404 nan 8.250 nan 0.000 0.466 96 V N 3.056 122.956 119.914 -0.024 0.000 4.190 96 V HA -0.188 3.932 4.120 -0.000 0.000 0.437 96 V C -0.851 175.243 176.094 -0.000 0.000 0.680 96 V CA -0.000 62.295 62.300 -0.008 0.000 1.799 96 V CB -1.696 30.108 31.823 -0.031 0.000 2.188 96 V HN 0.515 nan 8.190 nan 0.000 0.488 97 N N 3.512 122.224 118.700 0.020 0.000 2.294 97 N HA -0.027 4.713 4.740 -0.000 0.000 0.248 97 N C 1.294 176.839 175.510 0.058 0.000 1.242 97 N CA 0.750 53.816 53.050 0.027 0.000 0.848 97 N CB 0.516 39.019 38.487 0.026 0.000 1.084 97 N HN 0.816 nan 8.380 nan 0.000 0.457 98 K N 1.967 122.396 120.400 0.047 0.000 2.218 98 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 98 K C 0.959 177.622 176.600 0.106 0.000 1.046 98 K CA 1.481 57.814 56.287 0.076 0.000 0.933 98 K CB 0.215 32.742 32.500 0.046 0.000 0.728 98 K HN 0.428 nan 8.250 nan 0.000 0.454 99 K N -0.713 119.729 120.400 0.070 0.000 2.214 99 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 99 K C 2.018 178.647 176.600 0.048 0.000 1.049 99 K CA 0.660 56.976 56.287 0.048 0.000 0.978 99 K CB 0.049 32.563 32.500 0.023 0.000 0.842 99 K HN 0.049 nan 8.250 nan 0.000 0.474 100 M N 0.276 119.911 119.600 0.058 0.000 2.202 100 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 100 M C 2.041 178.396 176.300 0.092 0.000 1.063 100 M CA 1.514 56.844 55.300 0.050 0.000 1.097 100 M CB -0.379 32.249 32.600 0.046 0.000 1.382 100 M HN 0.161 nan 8.290 nan 0.000 0.413 101 Y N 1.647 121.940 120.300 -0.013 0.000 2.060 101 Y HA -0.220 4.330 4.550 -0.000 0.000 0.276 101 Y C 2.376 178.264 175.900 -0.019 0.000 1.127 101 Y CA 1.735 59.831 58.100 -0.007 0.000 1.104 101 Y CB -0.668 37.794 38.460 0.003 0.000 0.983 101 Y HN 0.049 nan 8.280 nan 0.000 0.483 102 R N -0.121 120.262 120.500 -0.195 0.000 2.096 102 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 102 R C 2.579 178.758 176.300 -0.201 0.000 1.139 102 R CA 1.370 57.292 56.100 -0.296 0.000 0.952 102 R CB -1.253 28.965 30.300 -0.138 0.000 0.854 102 R HN 0.575 nan 8.270 nan 0.000 0.436 103 G N 1.006 109.744 108.800 -0.104 0.000 2.553 103 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 103 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 103 G C 1.584 176.421 174.900 -0.105 0.000 1.195 103 G CA 1.180 46.229 45.100 -0.085 0.000 0.779 103 G HN 0.464 nan 8.290 nan 0.000 0.577 104 A N 0.135 122.898 122.820 -0.095 0.000 1.873 104 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 104 A C 1.931 179.445 177.584 -0.118 0.000 1.186 104 A CA 1.118 53.100 52.037 -0.092 0.000 0.616 104 A CB -0.460 18.518 19.000 -0.037 0.000 0.823 104 A HN 0.521 nan 8.150 nan 0.000 0.442 105 L N -0.599 120.496 121.223 -0.212 0.000 2.858 105 L HA 0.121 4.461 4.340 -0.000 0.000 0.243 105 L C 0.892 177.607 176.870 -0.258 0.000 1.416 105 L CA 0.768 55.444 54.840 -0.273 0.000 1.182 105 L CB -0.471 41.273 42.059 -0.525 0.000 1.564 105 L HN 0.363 nan 8.230 nan 0.000 0.436 106 K N -2.251 118.038 120.400 -0.186 0.000 2.948 106 K HA 0.057 4.377 4.320 -0.000 0.000 0.182 106 K C 1.723 178.252 176.600 -0.118 0.000 1.750 106 K CA 0.782 56.943 56.287 -0.209 0.000 1.390 106 K CB 0.434 32.826 32.500 -0.181 0.000 1.986 106 K HN 0.412 nan 8.250 nan 0.000 0.628 107 S N 1.156 116.838 115.700 -0.031 0.000 2.486 107 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 107 S C 1.721 176.494 174.600 0.288 0.000 1.011 107 S CA -0.031 58.236 58.200 0.111 0.000 0.921 107 S CB 0.091 63.332 63.200 0.068 0.000 0.785 107 S HN 0.211 nan 8.310 nan 0.000 0.517 108 I N 0.735 121.416 120.570 0.185 0.000 2.830 108 I HA 0.096 4.266 4.170 -0.000 0.000 0.263 108 I C 1.584 177.745 176.117 0.073 0.000 1.230 108 I CA 0.803 62.246 61.300 0.239 0.000 1.480 108 I CB -0.154 37.919 38.000 0.123 0.000 1.095 108 I HN 0.352 nan 8.210 nan 0.000 0.455 109 L N -0.414 120.808 121.223 -0.002 0.000 2.445 109 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 109 L C 2.470 179.331 176.870 -0.015 0.000 1.053 109 L CA 1.464 56.274 54.840 -0.050 0.000 0.841 109 L CB -0.508 41.449 42.059 -0.171 0.000 1.074 109 L HN 0.051 nan 8.230 nan 0.000 0.479 110 S N -0.496 115.193 115.700 -0.019 0.000 2.387 110 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 110 S C 1.985 176.609 174.600 0.040 0.000 1.035 110 S CA 1.579 59.801 58.200 0.036 0.000 1.014 110 S CB -0.319 62.906 63.200 0.041 0.000 0.836 110 S HN 0.504 nan 8.310 nan 0.000 0.466 111 E N 1.006 121.215 120.200 0.015 0.000 2.047 111 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 111 E C 2.151 178.706 176.600 -0.075 0.000 0.987 111 E CA 0.886 57.232 56.400 -0.090 0.000 0.799 111 E CB -0.574 28.937 29.700 -0.316 0.000 0.752 111 E HN 0.535 nan 8.360 nan 0.000 0.449 112 L N 0.313 121.508 121.223 -0.047 0.000 2.089 112 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 112 L C 2.547 179.417 176.870 -0.000 0.000 1.079 112 L CA 1.026 55.851 54.840 -0.024 0.000 0.758 112 L CB -0.482 41.576 42.059 -0.001 0.000 0.891 112 L HN 0.050 nan 8.230 nan 0.000 0.433 113 V N -0.358 119.573 119.914 0.030 0.000 2.237 113 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 113 V C 2.553 178.655 176.094 0.013 0.000 1.046 113 V CA 1.856 64.182 62.300 0.043 0.000 1.007 113 V CB -0.558 31.316 31.823 0.085 0.000 0.638 113 V HN 0.433 nan 8.190 nan 0.000 0.445 114 R N -0.244 120.257 120.500 0.002 0.000 2.103 114 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 114 R C 2.061 178.346 176.300 -0.026 0.000 1.142 114 R CA 1.549 57.641 56.100 -0.013 0.000 0.960 114 R CB -0.322 29.963 30.300 -0.026 0.000 0.858 114 R HN 0.578 nan 8.270 nan 0.000 0.439 115 Q N 0.943 120.719 119.800 -0.040 0.000 2.329 115 Q HA -0.029 4.311 4.340 -0.000 0.000 0.208 115 Q C -0.877 175.110 176.000 -0.022 0.000 0.934 115 Q CA 0.054 55.832 55.803 -0.042 0.000 0.951 115 Q CB 0.125 28.824 28.738 -0.064 0.000 1.017 115 Q HN 0.345 nan 8.270 nan 0.000 0.490 116 D N 0.072 120.465 120.400 -0.011 0.000 2.706 116 D HA -0.232 4.408 4.640 -0.000 0.000 0.230 116 D C 0.077 176.377 176.300 -0.001 0.000 1.184 116 D CA 0.632 54.630 54.000 -0.003 0.000 0.628 116 D CB -0.642 40.156 40.800 -0.003 0.000 1.019 116 D HN 0.300 nan 8.370 nan 0.000 0.415 117 R N -0.371 120.129 120.500 -0.001 0.000 2.472 117 R HA 0.295 4.635 4.340 -0.000 0.000 0.279 117 R C 0.237 176.539 176.300 0.003 0.000 0.953 117 R CA -0.388 55.712 56.100 0.001 0.000 1.088 117 R CB 0.853 31.150 30.300 -0.004 0.000 1.197 117 R HN 0.291 nan 8.270 nan 0.000 0.536 118 L N 2.607 123.836 121.223 0.010 0.000 2.360 118 L HA 0.338 4.678 4.340 -0.000 0.000 0.265 118 L C -0.398 176.478 176.870 0.010 0.000 1.066 118 L CA -0.524 54.325 54.840 0.016 0.000 0.929 118 L CB 0.851 42.938 42.059 0.046 0.000 1.306 118 L HN 0.083 nan 8.230 nan 0.000 0.434 119 I N 4.357 124.931 120.570 0.007 0.000 2.397 119 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 119 I C 0.707 176.836 176.117 0.021 0.000 1.125 119 I CA 0.202 61.512 61.300 0.017 0.000 1.961 119 I CB -0.093 37.926 38.000 0.032 0.000 1.508 119 I HN 0.162 nan 8.210 nan 0.000 0.886 120 V N 6.279 126.196 119.914 0.006 0.000 2.599 120 V HA 0.244 4.364 4.120 -0.000 0.000 0.300 120 V C 0.425 176.526 176.094 0.011 0.000 1.034 120 V CA 0.363 62.661 62.300 -0.002 0.000 1.115 120 V CB 1.137 32.937 31.823 -0.038 0.000 0.934 120 V HN 0.473 nan 8.190 nan 0.000 0.485 121 V N 3.453 123.385 119.914 0.029 0.000 3.089 121 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 121 V C -1.482 174.633 176.094 0.035 0.000 1.433 121 V CA -0.702 61.621 62.300 0.039 0.000 1.025 121 V CB 2.148 34.020 31.823 0.081 0.000 1.077 121 V HN 0.856 nan 8.190 nan 0.000 0.478 122 E N 0.554 120.777 120.200 0.037 0.000 2.265 122 E HA 0.665 5.015 4.350 -0.000 0.000 0.262 122 E C -1.273 175.350 176.600 0.038 0.000 0.889 122 E CA -0.787 55.631 56.400 0.029 0.000 0.789 122 E CB 1.348 31.052 29.700 0.007 0.000 1.221 122 E HN 0.703 nan 8.360 nan 0.000 0.414 123 K N 2.157 122.593 120.400 0.060 0.000 6.451 123 K HA -0.160 4.160 4.320 -0.000 0.000 0.695 123 K C -1.487 175.171 176.600 0.096 0.000 1.739 123 K CA 0.305 56.632 56.287 0.066 0.000 1.661 123 K CB -0.708 31.806 32.500 0.023 0.000 1.886 123 K HN 0.693 nan 8.250 nan 0.000 0.334 124 F N 1.910 121.856 119.950 -0.006 0.000 2.477 124 F HA 0.604 5.131 4.527 -0.000 0.000 0.335 124 F C 0.080 175.882 175.800 0.002 0.000 1.130 124 F CA -0.361 57.637 58.000 -0.004 0.000 0.948 124 F CB 1.778 40.773 39.000 -0.008 0.000 1.154 124 F HN 0.373 nan 8.300 nan 0.000 0.439 125 S N 3.725 119.545 115.700 0.201 0.000 2.643 125 S HA 0.725 5.195 4.470 -0.000 0.000 0.266 125 S C -2.269 172.375 174.600 0.073 0.000 1.130 125 S CA -0.533 57.786 58.200 0.198 0.000 0.817 125 S CB 1.064 64.332 63.200 0.112 0.000 1.107 125 S HN 0.725 nan 8.310 nan 0.000 0.471 126 V N 1.916 121.883 119.914 0.089 0.000 3.001 126 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 126 V C 0.252 176.368 176.094 0.036 0.000 1.099 126 V CA -0.423 61.906 62.300 0.049 0.000 0.989 126 V CB 1.928 33.796 31.823 0.075 0.000 1.040 126 V HN 1.016 nan 8.190 nan 0.000 0.434 127 E N 2.711 122.922 120.200 0.018 0.000 2.001 127 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 127 E C 0.572 177.186 176.600 0.022 0.000 0.994 127 E CA 1.553 57.963 56.400 0.015 0.000 0.815 127 E CB -0.365 29.338 29.700 0.006 0.000 0.770 127 E HN 0.815 nan 8.360 nan 0.000 0.453 128 A N 0.988 123.820 122.820 0.020 0.000 2.356 128 A HA 0.545 4.865 4.320 -0.000 0.000 0.323 128 A C -2.520 175.078 177.584 0.023 0.000 1.119 128 A CA -1.798 50.251 52.037 0.020 0.000 0.790 128 A CB 0.960 19.969 19.000 0.014 0.000 1.273 128 A HN -0.107 nan 8.150 nan 0.000 0.452 129 P HA 0.098 nan 4.420 nan 0.000 0.254 129 P C -0.959 176.347 177.300 0.009 0.000 1.467 129 P CA 0.771 63.880 63.100 0.014 0.000 1.281 129 P CB -0.119 31.584 31.700 0.005 0.000 1.754 130 K N 1.598 122.008 120.400 0.016 0.000 2.668 130 K HA 0.138 4.458 4.320 -0.000 0.000 0.246 130 K C 1.176 177.789 176.600 0.021 0.000 0.976 130 K CA -0.157 56.138 56.287 0.014 0.000 0.902 130 K CB 1.370 33.878 32.500 0.013 0.000 1.172 130 K HN 0.205 nan 8.250 nan 0.000 0.452 131 T N -0.860 113.704 114.554 0.018 0.000 2.822 131 T HA -0.239 4.111 4.350 -0.000 0.000 0.270 131 T C 1.680 176.399 174.700 0.032 0.000 1.064 131 T CA 1.395 63.511 62.100 0.027 0.000 1.131 131 T CB 0.134 69.015 68.868 0.021 0.000 0.858 131 T HN 0.558 nan 8.240 nan 0.000 0.483 132 K N 0.941 121.355 120.400 0.023 0.000 2.026 132 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 132 K C 2.303 178.917 176.600 0.024 0.000 1.048 132 K CA 1.146 57.446 56.287 0.022 0.000 0.929 132 K CB -0.436 32.073 32.500 0.015 0.000 0.713 132 K HN 0.401 nan 8.250 nan 0.000 0.439 133 L N 0.650 121.887 121.223 0.023 0.000 1.943 133 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 133 L C 2.520 179.410 176.870 0.033 0.000 1.074 133 L CA 1.049 55.902 54.840 0.022 0.000 0.759 133 L CB -0.833 41.239 42.059 0.022 0.000 0.888 133 L HN 0.304 nan 8.230 nan 0.000 0.433 134 L N 0.508 121.764 121.223 0.055 0.000 2.010 134 L HA -0.289 4.051 4.340 -0.000 0.000 0.219 134 L C 2.654 179.572 176.870 0.079 0.000 1.077 134 L CA 2.299 57.193 54.840 0.090 0.000 0.773 134 L CB -1.121 41.001 42.059 0.105 0.000 0.892 134 L HN 0.272 nan 8.230 nan 0.000 0.436 135 A N -1.316 121.541 122.820 0.061 0.000 1.903 135 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 135 A C 2.262 179.872 177.584 0.044 0.000 1.191 135 A CA 2.259 54.328 52.037 0.053 0.000 0.638 135 A CB -0.819 18.206 19.000 0.041 0.000 0.823 135 A HN 0.656 nan 8.150 nan 0.000 0.451 136 Q N -0.169 119.650 119.800 0.032 0.000 1.993 136 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 136 Q C 2.056 178.065 176.000 0.014 0.000 0.984 136 Q CA 2.439 58.253 55.803 0.018 0.000 0.837 136 Q CB -0.372 28.371 28.738 0.008 0.000 0.902 136 Q HN 0.517 nan 8.270 nan 0.000 0.423 137 K N -0.012 120.394 120.400 0.009 0.000 2.077 137 K HA -0.196 4.124 4.320 -0.000 0.000 0.213 137 K C 1.893 178.506 176.600 0.021 0.000 1.051 137 K CA 2.044 58.320 56.287 -0.019 0.000 0.929 137 K CB -0.763 31.719 32.500 -0.030 0.000 0.715 137 K HN 0.350 nan 8.250 nan 0.000 0.451 138 L N 0.587 121.856 121.223 0.076 0.000 1.961 138 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 138 L C 2.656 179.560 176.870 0.056 0.000 1.072 138 L CA 2.055 56.953 54.840 0.095 0.000 0.749 138 L CB -0.810 41.309 42.059 0.100 0.000 0.889 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 K N 0.195 120.621 120.400 0.043 0.000 2.127 139 K HA -0.302 4.018 4.320 -0.000 0.000 0.212 139 K C 1.613 178.225 176.600 0.020 0.000 1.050 139 K CA 2.464 58.769 56.287 0.029 0.000 0.929 139 K CB -0.220 32.294 32.500 0.023 0.000 0.715 139 K HN 0.318 nan 8.250 nan 0.000 0.457 140 D N 0.480 120.887 120.400 0.012 0.000 2.077 140 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 140 D C 1.781 178.084 176.300 0.005 0.000 0.989 140 D CA 1.628 55.628 54.000 0.000 0.000 0.831 140 D CB -0.266 40.523 40.800 -0.018 0.000 0.979 140 D HN 0.312 nan 8.370 nan 0.000 0.449 141 M N 0.274 119.880 119.600 0.011 0.000 2.748 141 M HA 0.156 4.636 4.480 -0.000 0.000 0.241 141 M C 0.442 176.764 176.300 0.037 0.000 1.080 141 M CA 0.291 55.606 55.300 0.024 0.000 1.068 141 M CB -0.148 32.480 32.600 0.046 0.000 1.536 141 M HN 0.023 nan 8.290 nan 0.000 0.540 142 A N 1.202 124.041 122.820 0.032 0.000 2.415 142 A HA -0.169 4.151 4.320 -0.000 0.000 0.292 142 A C -0.336 177.274 177.584 0.043 0.000 1.452 142 A CA 0.645 52.701 52.037 0.033 0.000 0.750 142 A CB -2.002 17.012 19.000 0.024 0.000 1.099 142 A HN 0.553 nan 8.150 nan 0.000 0.391 143 L N -0.125 121.133 121.223 0.057 0.000 2.410 143 L HA 0.719 5.059 4.340 -0.000 0.000 0.270 143 L C 0.074 176.985 176.870 0.068 0.000 0.983 143 L CA -0.500 54.379 54.840 0.065 0.000 0.822 143 L CB 2.138 44.249 42.059 0.086 0.000 1.285 143 L HN 0.751 nan 8.230 nan 0.000 0.409 144 E N 1.039 121.277 120.200 0.064 0.000 2.366 144 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 144 E C -1.233 175.421 176.600 0.090 0.000 0.923 144 E CA -0.918 55.524 56.400 0.071 0.000 0.761 144 E CB 2.242 31.976 29.700 0.056 0.000 1.231 144 E HN 0.467 nan 8.360 nan 0.000 0.443 145 D N 0.452 120.927 120.400 0.125 0.000 2.828 145 D HA -0.138 4.502 4.640 -0.000 0.000 0.241 145 D C -1.321 175.187 176.300 0.346 0.000 1.142 145 D CA 0.718 54.861 54.000 0.238 0.000 0.755 145 D CB -0.701 40.152 40.800 0.089 0.000 1.014 145 D HN 0.403 nan 8.370 nan 0.000 0.420 146 V N 1.347 121.380 119.914 0.198 0.000 3.103 146 V HA 0.399 4.519 4.120 -0.000 0.000 0.318 146 V C 1.168 176.922 176.094 -0.566 0.000 1.114 146 V CA -1.137 61.109 62.300 -0.090 0.000 1.020 146 V CB 1.804 33.577 31.823 -0.083 0.000 1.085 146 V HN 0.200 nan 8.190 nan 0.000 0.446 147 L N 1.716 122.580 121.223 -0.598 0.000 2.408 147 L HA 0.281 4.621 4.340 -0.000 0.000 0.215 147 L C 1.295 177.890 176.870 -0.459 0.000 1.081 147 L CA 0.958 55.357 54.840 -0.737 0.000 0.840 147 L CB -0.117 41.627 42.059 -0.525 0.000 1.002 147 L HN 0.758 nan 8.230 nan 0.000 0.468 148 I N 0.988 121.323 120.570 -0.391 0.000 6.170 148 I HA -0.291 3.879 4.170 -0.000 0.000 0.126 148 I C 0.812 176.721 176.117 -0.346 0.000 1.661 148 I CA 0.582 61.606 61.300 -0.459 0.000 2.441 148 I CB -2.465 35.201 38.000 -0.557 0.000 3.131 148 I HN 0.284 nan 8.210 nan 0.000 0.276 149 I N 2.105 122.522 120.570 -0.256 0.000 2.691 149 I HA 0.005 4.175 4.170 -0.000 0.000 0.288 149 I C 1.246 177.279 176.117 -0.141 0.000 1.143 149 I CA 0.606 61.800 61.300 -0.176 0.000 1.364 149 I CB 0.568 38.490 38.000 -0.130 0.000 1.435 149 I HN 0.452 nan 8.210 nan 0.000 0.551 150 T N 3.916 118.390 114.554 -0.133 0.000 2.816 150 T HA 0.363 4.713 4.350 -0.000 0.000 0.282 150 T C 1.232 175.904 174.700 -0.047 0.000 0.993 150 T CA 0.097 62.148 62.100 -0.081 0.000 0.994 150 T CB 1.561 70.391 68.868 -0.064 0.000 1.025 150 T HN 0.720 nan 8.240 nan 0.000 0.529 151 G N 0.359 109.148 108.800 -0.019 0.000 2.492 151 G HA2 0.065 4.025 3.960 -0.000 0.000 0.214 151 G HA3 0.065 4.025 3.960 -0.000 0.000 0.214 151 G C 1.287 176.179 174.900 -0.013 0.000 1.147 151 G CA 0.780 45.873 45.100 -0.011 0.000 0.809 151 G HN 0.711 nan 8.290 nan 0.000 0.533 152 E N -1.071 119.124 120.200 -0.010 0.000 2.406 152 E HA 0.276 4.626 4.350 -0.000 0.000 0.204 152 E C 0.712 177.298 176.600 -0.022 0.000 0.820 152 E CA -0.237 56.156 56.400 -0.011 0.000 1.136 152 E CB 0.193 29.895 29.700 0.003 0.000 1.129 152 E HN 0.319 nan 8.360 nan 0.000 0.530 153 L N 1.378 122.593 121.223 -0.014 0.000 0.588 153 L HA -0.136 4.204 4.340 -0.000 0.000 0.356 153 L C -2.061 174.812 176.870 0.004 0.000 1.005 153 L CA 0.660 55.488 54.840 -0.020 0.000 1.223 153 L CB -0.018 41.991 42.059 -0.084 0.000 0.021 153 L HN 0.414 nan 8.230 nan 0.000 0.093 154 D N 3.528 123.954 120.400 0.044 0.000 2.896 154 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 154 D C 0.077 176.465 176.300 0.147 0.000 1.188 154 D CA -0.610 53.434 54.000 0.073 0.000 0.879 154 D CB 1.607 42.450 40.800 0.072 0.000 1.553 154 D HN 0.691 nan 8.370 nan 0.000 0.515 155 E N 1.481 121.785 120.200 0.173 0.000 2.393 155 E HA -0.200 4.150 4.350 -0.000 0.000 0.201 155 E C 1.060 177.786 176.600 0.209 0.000 1.025 155 E CA 0.823 57.408 56.400 0.310 0.000 0.856 155 E CB -0.027 29.821 29.700 0.247 0.000 0.771 155 E HN 0.540 nan 8.360 nan 0.000 0.526 156 N N 0.586 119.368 118.700 0.138 0.000 2.092 156 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 156 N C 1.739 177.310 175.510 0.101 0.000 1.040 156 N CA 0.658 53.763 53.050 0.091 0.000 0.845 156 N CB -0.095 38.435 38.487 0.072 0.000 1.017 156 N HN 0.091 nan 8.380 nan 0.000 0.426 157 L N -0.108 121.195 121.223 0.132 0.000 2.275 157 L HA 0.105 4.445 4.340 -0.000 0.000 0.215 157 L C 1.675 178.656 176.870 0.184 0.000 1.119 157 L CA 1.319 56.247 54.840 0.146 0.000 0.790 157 L CB -0.803 41.352 42.059 0.161 0.000 0.919 157 L HN 0.313 nan 8.230 nan 0.000 0.443 158 F N -1.135 118.831 119.950 0.026 0.000 2.163 158 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 158 F C 1.944 177.758 175.800 0.023 0.000 1.094 158 F CA 0.715 58.725 58.000 0.017 0.000 1.290 158 F CB 0.109 39.117 39.000 0.013 0.000 1.017 158 F HN 0.117 nan 8.300 nan 0.000 0.483 159 L N 1.092 122.233 121.223 -0.138 0.000 2.187 159 L HA -0.042 4.298 4.340 -0.000 0.000 0.213 159 L C 1.560 178.346 176.870 -0.140 0.000 1.100 159 L CA 1.209 55.907 54.840 -0.237 0.000 0.765 159 L CB -1.602 40.398 42.059 -0.098 0.000 0.904 159 L HN 0.171 nan 8.230 nan 0.000 0.437 160 A N -2.330 120.469 122.820 -0.035 0.000 2.332 160 A HA 0.511 4.831 4.320 -0.000 0.000 0.258 160 A C 1.469 179.062 177.584 0.014 0.000 1.087 160 A CA 0.289 52.331 52.037 0.008 0.000 0.802 160 A CB 0.257 19.292 19.000 0.059 0.000 1.042 160 A HN 0.707 nan 8.150 nan 0.000 0.489 161 A N -0.067 122.772 122.820 0.031 0.000 4.414 161 A HA -0.226 4.094 4.320 -0.000 0.000 0.259 161 A C 1.624 179.225 177.584 0.028 0.000 0.774 161 A CA 1.711 53.778 52.037 0.049 0.000 1.184 161 A CB -1.616 17.427 19.000 0.071 0.000 1.070 161 A HN 0.969 nan 8.150 nan 0.000 0.747 162 R N 0.240 120.713 120.500 -0.046 0.000 2.526 162 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 162 R C 0.725 176.996 176.300 -0.049 0.000 1.250 162 R CA 1.041 57.078 56.100 -0.105 0.000 1.227 162 R CB -0.791 29.323 30.300 -0.310 0.000 1.109 162 R HN 0.705 nan 8.270 nan 0.000 0.499 163 N N -0.569 118.132 118.700 0.001 0.000 1.872 163 N HA 0.040 4.780 4.740 -0.000 0.000 0.223 163 N C -1.000 174.540 175.510 0.050 0.000 1.424 163 N CA -0.134 52.926 53.050 0.017 0.000 0.710 163 N CB 0.633 39.120 38.487 0.000 0.000 1.074 163 N HN 0.106 nan 8.380 nan 0.000 0.544 164 L N 2.280 123.543 121.223 0.067 0.000 2.262 164 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 164 L C 1.495 178.441 176.870 0.126 0.000 1.035 164 L CA -0.452 54.444 54.840 0.092 0.000 0.820 164 L CB 1.309 43.417 42.059 0.082 0.000 1.204 164 L HN 0.173 nan 8.230 nan 0.000 0.424 165 H N 3.864 122.956 119.070 0.037 0.000 2.466 165 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 165 H C 0.128 175.470 175.328 0.024 0.000 1.113 165 H CA 1.556 57.616 56.048 0.020 0.000 1.273 165 H CB 0.250 30.011 29.762 -0.003 0.000 1.371 165 H HN 0.422 nan 8.280 nan 0.000 0.528 166 K N 0.374 120.723 120.400 -0.085 0.000 2.724 166 K HA 0.468 4.788 4.320 -0.000 0.000 0.198 166 K C -1.341 175.389 176.600 0.216 0.000 1.099 166 K CA -0.310 55.937 56.287 -0.068 0.000 1.025 166 K CB 1.458 33.918 32.500 -0.067 0.000 1.509 166 K HN 0.052 nan 8.250 nan 0.000 0.564 167 V N 0.946 121.095 119.914 0.392 0.000 2.705 167 V HA 0.125 4.245 4.120 -0.000 0.000 0.251 167 V C -2.466 173.726 176.094 0.164 0.000 1.810 167 V CA -0.744 61.704 62.300 0.247 0.000 0.845 167 V CB 1.958 33.839 31.823 0.097 0.000 1.357 167 V HN 0.633 nan 8.190 nan 0.000 0.462 168 D N 4.461 124.851 120.400 -0.016 0.000 2.616 168 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 168 D C -0.396 175.861 176.300 -0.072 0.000 1.354 168 D CA 0.115 54.135 54.000 0.033 0.000 0.970 168 D CB 2.128 42.996 40.800 0.114 0.000 1.369 168 D HN 1.083 nan 8.370 nan 0.000 0.585 169 V N 2.529 122.451 119.914 0.014 0.000 2.341 169 V HA 0.506 4.626 4.120 -0.000 0.000 0.248 169 V C 0.653 176.690 176.094 -0.095 0.000 1.107 169 V CA -0.429 61.838 62.300 -0.056 0.000 1.069 169 V CB -0.617 31.221 31.823 0.025 0.000 1.177 169 V HN 0.290 nan 8.190 nan 0.000 0.492 170 R N 2.638 123.055 120.500 -0.139 0.000 2.596 170 R HA 0.508 4.848 4.340 -0.000 0.000 0.267 170 R C 0.149 176.367 176.300 -0.137 0.000 1.026 170 R CA -0.577 55.435 56.100 -0.145 0.000 1.087 170 R CB 0.882 31.115 30.300 -0.112 0.000 1.132 170 R HN 0.833 nan 8.270 nan 0.000 0.531 171 D N -0.290 120.034 120.400 -0.126 0.000 2.398 171 D HA 0.219 4.859 4.640 -0.000 0.000 0.264 171 D C 0.622 176.883 176.300 -0.064 0.000 1.263 171 D CA 0.419 54.363 54.000 -0.093 0.000 1.037 171 D CB 0.757 41.505 40.800 -0.086 0.000 1.101 171 D HN 0.411 nan 8.370 nan 0.000 0.551 172 A N -1.063 121.732 122.820 -0.042 0.000 1.844 172 A HA -0.021 4.299 4.320 -0.000 0.000 0.212 172 A C 2.075 179.651 177.584 -0.013 0.000 1.221 172 A CA 1.989 54.011 52.037 -0.024 0.000 0.607 172 A CB -1.345 17.649 19.000 -0.010 0.000 0.878 172 A HN 0.687 nan 8.150 nan 0.000 0.451 173 T N -1.912 112.639 114.554 -0.006 0.000 2.915 173 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 173 T C 1.551 176.262 174.700 0.018 0.000 1.071 173 T CA 1.145 63.252 62.100 0.012 0.000 1.132 173 T CB -0.660 68.216 68.868 0.013 0.000 0.878 173 T HN 0.474 nan 8.240 nan 0.000 0.479 174 G N 0.848 109.644 108.800 -0.006 0.000 3.155 174 G HA2 0.281 4.241 3.960 -0.000 0.000 0.213 174 G HA3 0.281 4.241 3.960 -0.000 0.000 0.213 174 G C 0.414 175.316 174.900 0.003 0.000 1.196 174 G CA -0.552 44.545 45.100 -0.005 0.000 0.846 174 G HN 0.621 nan 8.290 nan 0.000 0.516 175 I N -0.243 120.332 120.570 0.008 0.000 3.292 175 I HA 0.128 4.298 4.170 -0.000 0.000 0.279 175 I C -0.476 175.658 176.117 0.028 0.000 1.268 175 I CA 0.118 61.416 61.300 -0.004 0.000 1.342 175 I CB 0.955 38.946 38.000 -0.015 0.000 1.366 175 I HN 0.013 nan 8.210 nan 0.000 0.615 176 D N 5.257 125.646 120.400 -0.019 0.000 2.990 176 D HA 0.307 4.947 4.640 -0.000 0.000 0.227 176 D C -2.389 173.825 176.300 -0.143 0.000 1.249 176 D CA -1.663 52.294 54.000 -0.072 0.000 0.891 176 D CB 2.456 43.196 40.800 -0.100 0.000 1.647 176 D HN 0.087 nan 8.370 nan 0.000 0.530 177 P HA -0.135 nan 4.420 nan 0.000 0.211 177 P C 1.590 178.784 177.300 -0.177 0.000 1.179 177 P CA 0.606 63.623 63.100 -0.138 0.000 0.910 177 P CB 0.364 32.039 31.700 -0.041 0.000 0.785 178 V N -0.515 119.194 119.914 -0.342 0.000 2.490 178 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 178 V C 2.125 178.166 176.094 -0.089 0.000 1.061 178 V CA 2.410 64.590 62.300 -0.200 0.000 1.064 178 V CB -1.173 30.504 31.823 -0.243 0.000 0.670 178 V HN 0.088 nan 8.190 nan 0.000 0.461 179 S N 0.150 115.792 115.700 -0.097 0.000 2.355 179 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 179 S C 1.764 176.407 174.600 0.072 0.000 1.031 179 S CA 1.770 60.005 58.200 0.058 0.000 0.993 179 S CB -0.366 62.849 63.200 0.024 0.000 0.859 179 S HN 0.596 nan 8.310 nan 0.000 0.453 180 L N 0.870 122.085 121.223 -0.014 0.000 2.129 180 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 180 L C 2.036 178.921 176.870 0.024 0.000 1.087 180 L CA 1.243 56.074 54.840 -0.014 0.000 0.757 180 L CB -0.736 41.301 42.059 -0.037 0.000 0.896 180 L HN 0.325 nan 8.230 nan 0.000 0.434 181 I N -0.638 119.950 120.570 0.031 0.000 2.716 181 I HA -0.013 4.157 4.170 -0.000 0.000 0.259 181 I C 1.659 177.813 176.117 0.063 0.000 1.172 181 I CA -0.058 61.265 61.300 0.039 0.000 1.478 181 I CB -0.200 37.823 38.000 0.038 0.000 1.104 181 I HN 0.111 nan 8.210 nan 0.000 0.439 182 A N 0.554 123.438 122.820 0.106 0.000 2.310 182 A HA 0.460 4.780 4.320 -0.000 0.000 0.260 182 A C 0.033 177.788 177.584 0.285 0.000 1.112 182 A CA -0.236 51.868 52.037 0.113 0.000 0.804 182 A CB -0.063 18.991 19.000 0.090 0.000 1.081 182 A HN 0.206 nan 8.150 nan 0.000 0.499 183 F N -2.059 117.859 119.950 -0.052 0.000 2.183 183 F HA -0.213 4.314 4.527 -0.000 0.000 0.318 183 F C 0.976 176.751 175.800 -0.043 0.000 0.132 183 F CA 1.229 59.194 58.000 -0.057 0.000 0.912 183 F CB -0.610 38.354 39.000 -0.060 0.000 4.135 183 F HN 0.708 nan 8.300 nan 0.000 0.137 184 D N -0.155 120.359 120.400 0.189 0.000 2.323 184 D HA 0.151 4.791 4.640 -0.000 0.000 0.218 184 D C 0.271 176.614 176.300 0.071 0.000 0.973 184 D CA 1.149 55.203 54.000 0.089 0.000 0.890 184 D CB 0.341 41.178 40.800 0.063 0.000 1.011 184 D HN 0.288 nan 8.370 nan 0.000 0.499 185 K N -0.333 120.112 120.400 0.075 0.000 2.533 185 K HA 0.474 4.794 4.320 -0.000 0.000 0.272 185 K C -1.688 174.889 176.600 -0.038 0.000 0.985 185 K CA -0.681 55.618 56.287 0.020 0.000 0.876 185 K CB 3.673 36.182 32.500 0.016 0.000 1.452 185 K HN -0.228 nan 8.250 nan 0.000 0.439 186 V N 3.511 123.390 119.914 -0.058 0.000 2.409 186 V HA 0.213 4.333 4.120 -0.000 0.000 0.290 186 V C 0.440 176.482 176.094 -0.088 0.000 1.017 186 V CA -0.431 61.800 62.300 -0.116 0.000 0.841 186 V CB 1.263 33.026 31.823 -0.100 0.000 1.003 186 V HN 0.671 nan 8.190 nan 0.000 0.426 187 V N 6.345 126.182 119.914 -0.128 0.000 2.231 187 V HA -0.078 4.042 4.120 -0.000 0.000 0.239 187 V C 1.302 177.360 176.094 -0.059 0.000 1.035 187 V CA 2.152 64.398 62.300 -0.090 0.000 0.989 187 V CB -0.621 31.085 31.823 -0.195 0.000 0.636 187 V HN 1.308 nan 8.190 nan 0.000 0.457 188 M N 0.174 119.717 119.600 -0.094 0.000 4.047 188 M HA -0.149 4.331 4.480 -0.000 0.000 0.157 188 M C -0.043 176.251 176.300 -0.011 0.000 1.532 188 M CA 0.855 56.126 55.300 -0.048 0.000 1.097 188 M CB -0.691 31.902 32.600 -0.010 0.000 1.346 188 M HN 0.756 nan 8.290 nan 0.000 0.190 189 T N 2.851 117.404 114.554 -0.002 0.000 2.880 189 T HA 0.892 5.242 4.350 -0.000 0.000 0.279 189 T C 1.108 175.811 174.700 0.004 0.000 0.990 189 T CA -0.254 61.861 62.100 0.024 0.000 0.938 189 T CB 1.319 70.215 68.868 0.047 0.000 1.206 189 T HN 1.292 nan 8.240 nan 0.000 0.573 190 A N 0.492 123.314 122.820 0.003 0.000 1.835 190 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 190 A C 2.103 179.681 177.584 -0.010 0.000 1.199 190 A CA 1.941 53.969 52.037 -0.015 0.000 0.615 190 A CB -1.437 17.555 19.000 -0.012 0.000 0.838 190 A HN 1.048 nan 8.150 nan 0.000 0.444 191 D N 0.089 120.489 120.400 0.001 0.000 2.190 191 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 191 D C 1.960 178.264 176.300 0.006 0.000 0.992 191 D CA 1.508 55.510 54.000 0.003 0.000 0.854 191 D CB -0.075 40.729 40.800 0.007 0.000 0.936 191 D HN 0.351 nan 8.370 nan 0.000 0.462 192 A N 0.526 123.349 122.820 0.006 0.000 1.840 192 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 192 A C 2.663 180.266 177.584 0.031 0.000 1.198 192 A CA 1.439 53.482 52.037 0.010 0.000 0.608 192 A CB -0.967 18.032 19.000 -0.002 0.000 0.839 192 A HN 0.179 nan 8.150 nan 0.000 0.443 193 V N 0.632 120.561 119.914 0.026 0.000 2.370 193 V HA -0.353 3.767 4.120 -0.000 0.000 0.252 193 V C 2.552 178.678 176.094 0.052 0.000 1.068 193 V CA 2.611 64.938 62.300 0.044 0.000 1.061 193 V CB -0.797 30.975 31.823 -0.085 0.000 0.656 193 V HN 0.687 nan 8.190 nan 0.000 0.455 194 K N -0.412 119.997 120.400 0.015 0.000 2.032 194 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 194 K C 2.276 178.902 176.600 0.042 0.000 1.048 194 K CA 1.905 58.203 56.287 0.018 0.000 0.927 194 K CB -0.115 32.387 32.500 0.005 0.000 0.712 194 K HN 0.610 nan 8.250 nan 0.000 0.441 195 Q N -0.194 119.629 119.800 0.039 0.000 1.994 195 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 195 Q C 2.059 178.089 176.000 0.051 0.000 0.976 195 Q CA 1.542 57.367 55.803 0.036 0.000 0.828 195 Q CB -0.061 28.689 28.738 0.021 0.000 0.894 195 Q HN 0.105 nan 8.270 nan 0.000 0.432 196 V N 1.562 121.519 119.914 0.071 0.000 2.660 196 V HA -0.282 3.838 4.120 -0.000 0.000 0.257 196 V C 2.136 178.294 176.094 0.107 0.000 1.088 196 V CA 2.014 64.359 62.300 0.075 0.000 1.106 196 V CB -0.658 31.241 31.823 0.127 0.000 0.686 196 V HN 0.353 nan 8.190 nan 0.000 0.481 197 E N 0.688 120.989 120.200 0.168 0.000 2.016 197 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 197 E C 2.227 178.880 176.600 0.088 0.000 0.985 197 E CA 1.434 57.951 56.400 0.194 0.000 0.802 197 E CB -0.193 29.605 29.700 0.163 0.000 0.762 197 E HN 0.653 nan 8.360 nan 0.000 0.448 198 E N 0.763 120.998 120.200 0.058 0.000 2.028 198 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 198 E C 2.300 178.912 176.600 0.021 0.000 0.988 198 E CA 1.235 57.656 56.400 0.034 0.000 0.799 198 E CB -0.823 28.893 29.700 0.027 0.000 0.755 198 E HN 0.387 nan 8.360 nan 0.000 0.447 199 M N 0.644 120.255 119.600 0.019 0.000 2.308 199 M HA -0.185 4.295 4.480 -0.000 0.000 0.257 199 M C 0.655 176.949 176.300 -0.010 0.000 1.070 199 M CA 1.422 56.726 55.300 0.007 0.000 1.080 199 M CB -0.063 32.539 32.600 0.003 0.000 1.274 199 M HN -0.018 nan 8.290 nan 0.000 0.434 200 L N 0.804 122.006 121.223 -0.034 0.000 2.473 200 L HA 0.288 4.628 4.340 -0.000 0.000 0.268 200 L C 0.921 177.770 176.870 -0.034 0.000 1.215 200 L CA 0.871 55.670 54.840 -0.068 0.000 0.823 200 L CB -0.446 41.538 42.059 -0.125 0.000 1.099 200 L HN 0.732 nan 8.230 nan 0.000 0.483 201 A N 0.000 122.796 122.820 -0.039 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 201 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486