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 1m6j_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAGKFVVGGN WKCNGTLASI ETLTKGVAAS VDAELAKKVE VIVGVPFIYI DATA SEQUENCE PKVQQILAGE ANGANILVSA ENAWTKSGAY TGEVHVGMLV DCQVPYVILG DATA SEQUENCE HSERRQIFHE SNEQVAEKVK VAIDAGLKVI ACIGETEAQR IANQTEEVVA DATA SEQUENCE AQLKAINNAI SKEAWKNIIL AYEPVWAIGT GKTATPDQAQ EVHQYIRKWM DATA SEQUENCE TENISKEVAE ATRIQYGGSV NPANCNELAK KADIDGFLVG GASLDAAKFK DATA SEQUENCE TIINSVSEKL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 2 G C 0.000 174.932 174.900 0.053 0.000 0.946 2 G CA 0.000 45.135 45.100 0.058 0.000 0.502 3 A N -0.179 122.667 122.820 0.043 0.000 2.251 3 A HA 0.607 4.937 4.320 0.017 0.000 0.209 3 A C 1.440 179.053 177.584 0.049 0.000 1.187 3 A CA 1.173 53.233 52.037 0.039 0.000 0.823 3 A CB -0.322 18.694 19.000 0.027 0.000 0.846 3 A HN 1.642 nan 8.150 nan 0.000 0.486 4 G N -0.243 108.592 108.800 0.059 0.000 2.572 4 G HA2 0.382 4.353 3.960 0.017 0.000 0.261 4 G HA3 0.382 4.353 3.960 0.017 0.000 0.261 4 G C -0.080 174.869 174.900 0.082 0.000 1.197 4 G CA -0.586 44.553 45.100 0.065 0.000 0.870 4 G HN 0.412 nan 8.290 nan 0.000 0.548 5 K N 0.456 120.904 120.400 0.081 0.000 2.412 5 K HA 0.109 4.439 4.320 0.017 0.000 0.281 5 K C -0.311 176.368 176.600 0.131 0.000 1.027 5 K CA -0.569 55.780 56.287 0.104 0.000 0.989 5 K CB 0.216 32.767 32.500 0.085 0.000 0.935 5 K HN 0.218 nan 8.250 nan 0.000 0.475 6 F N 4.718 124.663 119.950 -0.008 0.000 2.623 6 F HA 0.039 4.576 4.527 0.017 0.000 0.383 6 F C -0.222 175.566 175.800 -0.019 0.000 1.077 6 F CA 0.539 58.521 58.000 -0.029 0.000 1.268 6 F CB 0.589 39.566 39.000 -0.039 0.000 1.053 6 F HN 0.195 nan 8.300 nan 0.000 0.571 7 V N 7.621 127.289 119.914 -0.410 0.000 2.577 7 V HA 0.611 4.741 4.120 0.017 0.000 0.303 7 V C -1.629 174.250 176.094 -0.358 0.000 1.042 7 V CA -0.556 61.586 62.300 -0.264 0.000 0.872 7 V CB 1.882 33.618 31.823 -0.146 0.000 0.998 7 V HN 0.487 nan 8.190 nan 0.000 0.423 8 V N 6.590 126.393 119.914 -0.186 0.000 2.378 8 V HA 0.775 4.905 4.120 0.017 0.000 0.288 8 V C 0.705 176.838 176.094 0.064 0.000 1.016 8 V CA 0.083 62.339 62.300 -0.073 0.000 0.840 8 V CB 1.486 33.264 31.823 -0.074 0.000 0.994 8 V HN 1.022 nan 8.190 nan 0.000 0.431 9 G N 2.659 111.527 108.800 0.113 0.000 2.388 9 G HA2 0.604 4.574 3.960 0.017 0.000 0.330 9 G HA3 0.604 4.574 3.960 0.017 0.000 0.330 9 G C -0.068 174.994 174.900 0.270 0.000 1.142 9 G CA -0.551 44.623 45.100 0.122 0.000 0.908 9 G HN 0.974 nan 8.290 nan 0.000 0.473 10 G N 0.785 109.679 108.800 0.157 0.000 2.603 10 G HA2 0.350 4.320 3.960 0.017 0.000 0.324 10 G HA3 0.350 4.320 3.960 0.017 0.000 0.324 10 G C -0.379 174.453 174.900 -0.113 0.000 1.178 10 G CA -0.614 44.454 45.100 -0.054 0.000 1.023 10 G HN 0.535 nan 8.290 nan 0.000 0.482 11 N N 2.514 121.208 118.700 -0.010 0.000 2.439 11 N HA 0.087 4.838 4.740 0.017 0.000 0.243 11 N C 0.657 176.218 175.510 0.084 0.000 1.088 11 N CA -1.043 51.979 53.050 -0.047 0.000 0.940 11 N CB 0.352 38.823 38.487 -0.028 0.000 1.180 11 N HN 0.498 nan 8.380 nan 0.000 0.505 12 W N 3.744 124.945 121.300 -0.165 0.000 2.825 12 W HA 0.092 4.759 4.660 0.012 0.000 0.243 12 W C 1.135 177.573 176.519 -0.135 0.000 1.293 12 W CA -0.378 56.873 57.345 -0.157 0.000 1.403 12 W CB -0.836 28.532 29.460 -0.152 0.000 1.134 12 W HN 0.531 nan 8.180 nan 0.000 0.666 13 K N -0.992 119.434 120.400 0.042 0.000 2.020 13 K HA -0.362 3.969 4.320 0.017 0.000 0.142 13 K C 0.378 176.977 176.600 -0.002 0.000 1.458 13 K CA 1.484 57.741 56.287 -0.049 0.000 0.544 13 K CB -1.653 30.805 32.500 -0.071 0.000 0.566 13 K HN 0.066 nan 8.250 nan 0.000 0.927 14 C N 3.623 122.921 119.300 -0.004 0.000 2.560 14 C HA 0.302 4.772 4.460 0.017 0.000 0.506 14 C C -0.786 174.227 174.990 0.038 0.000 1.116 14 C CA -0.377 58.657 59.018 0.025 0.000 1.425 14 C CB -2.198 25.556 27.740 0.022 0.000 1.543 14 C HN 0.334 nan 8.230 nan 0.000 0.586 15 N N 1.310 120.043 118.700 0.054 0.000 2.329 15 N HA 0.697 5.448 4.740 0.017 0.000 0.282 15 N C -0.515 174.990 175.510 -0.009 0.000 1.198 15 N CA 0.131 53.185 53.050 0.007 0.000 0.790 15 N CB 2.192 40.651 38.487 -0.048 0.000 1.579 15 N HN 0.733 nan 8.380 nan 0.000 0.475 16 G N 0.059 108.814 108.800 -0.074 0.000 2.465 16 G HA2 0.124 4.095 3.960 0.017 0.000 0.681 16 G HA3 0.124 4.095 3.960 0.017 0.000 0.681 16 G C -0.890 173.893 174.900 -0.195 0.000 1.340 16 G CA -0.555 44.425 45.100 -0.200 0.000 0.884 16 G HN 0.750 nan 8.290 nan 0.000 0.650 17 T N -1.068 113.294 114.554 -0.319 0.000 2.883 17 T HA 0.685 5.046 4.350 0.017 0.000 0.296 17 T C 1.574 176.041 174.700 -0.387 0.000 1.117 17 T CA -0.297 61.664 62.100 -0.232 0.000 1.006 17 T CB 1.669 70.482 68.868 -0.092 0.000 1.191 17 T HN 0.790 nan 8.240 nan 0.000 0.508 18 L N 0.741 121.853 121.223 -0.185 0.000 2.079 18 L HA -0.055 4.296 4.340 0.017 0.000 0.210 18 L C 3.148 179.942 176.870 -0.126 0.000 1.081 18 L CA 1.921 56.686 54.840 -0.126 0.000 0.752 18 L CB -0.904 41.188 42.059 0.055 0.000 0.896 18 L HN 0.957 nan 8.230 nan 0.000 0.433 19 A N -0.042 122.719 122.820 -0.099 0.000 1.873 19 A HA -0.208 4.123 4.320 0.017 0.000 0.215 19 A C 2.538 180.043 177.584 -0.131 0.000 1.186 19 A CA 1.919 53.903 52.037 -0.089 0.000 0.616 19 A CB -0.719 18.244 19.000 -0.063 0.000 0.823 19 A HN 0.507 nan 8.150 nan 0.000 0.442 20 S N -0.157 115.437 115.700 -0.176 0.000 2.402 20 S HA -0.055 4.425 4.470 0.017 0.000 0.229 20 S C 1.861 176.286 174.600 -0.292 0.000 1.021 20 S CA 1.315 59.384 58.200 -0.219 0.000 0.974 20 S CB -0.649 62.411 63.200 -0.234 0.000 0.800 20 S HN 0.455 nan 8.310 nan 0.000 0.484 21 I N 1.589 121.960 120.570 -0.331 0.000 2.439 21 I HA -0.083 4.097 4.170 0.017 0.000 0.251 21 I C 2.892 178.903 176.117 -0.177 0.000 1.139 21 I CA 1.483 62.575 61.300 -0.347 0.000 1.438 21 I CB -0.309 37.486 38.000 -0.341 0.000 1.085 21 I HN 0.452 nan 8.210 nan 0.000 0.427 22 E N 0.646 120.772 120.200 -0.124 0.000 2.072 22 E HA -0.195 4.165 4.350 0.017 0.000 0.191 22 E C 2.036 178.599 176.600 -0.063 0.000 0.985 22 E CA 1.766 58.132 56.400 -0.057 0.000 0.801 22 E CB 0.128 29.804 29.700 -0.040 0.000 0.750 22 E HN 0.353 nan 8.360 nan 0.000 0.452 23 T N 1.455 115.952 114.554 -0.095 0.000 2.777 23 T HA -0.156 4.205 4.350 0.017 0.000 0.266 23 T C 1.752 176.392 174.700 -0.100 0.000 1.040 23 T CA 1.107 63.155 62.100 -0.086 0.000 1.141 23 T CB -0.247 68.563 68.868 -0.097 0.000 0.868 23 T HN 0.112 nan 8.240 nan 0.000 0.444 24 L N 1.184 122.301 121.223 -0.177 0.000 2.027 24 L HA -0.054 4.296 4.340 0.017 0.000 0.206 24 L C 2.492 179.310 176.870 -0.087 0.000 1.074 24 L CA 1.911 56.620 54.840 -0.218 0.000 0.745 24 L CB -1.323 40.435 42.059 -0.502 0.000 0.898 24 L HN 0.168 nan 8.230 nan 0.000 0.433 25 T N -0.322 114.217 114.554 -0.025 0.000 2.720 25 T HA -0.206 4.154 4.350 0.017 0.000 0.268 25 T C 1.893 176.641 174.700 0.081 0.000 1.037 25 T CA 1.818 63.989 62.100 0.118 0.000 1.144 25 T CB -0.186 68.778 68.868 0.160 0.000 0.864 25 T HN 0.339 nan 8.240 nan 0.000 0.444 26 K N 0.461 120.883 120.400 0.037 0.000 2.097 26 K HA -0.012 4.319 4.320 0.017 0.000 0.206 26 K C 2.642 179.266 176.600 0.040 0.000 1.049 26 K CA 1.135 57.443 56.287 0.035 0.000 0.933 26 K CB -0.414 32.095 32.500 0.015 0.000 0.717 26 K HN 0.381 nan 8.250 nan 0.000 0.442 27 G N 0.766 109.582 108.800 0.027 0.000 2.402 27 G HA2 -0.186 3.784 3.960 0.017 0.000 0.216 27 G HA3 -0.186 3.784 3.960 0.017 0.000 0.216 27 G C 1.556 176.506 174.900 0.083 0.000 1.162 27 G CA 0.525 45.648 45.100 0.038 0.000 0.777 27 G HN 0.075 nan 8.290 nan 0.000 0.539 28 V N 1.550 121.534 119.914 0.116 0.000 2.307 28 V HA -0.113 4.018 4.120 0.017 0.000 0.245 28 V C 3.329 179.520 176.094 0.162 0.000 1.045 28 V CA 2.008 64.429 62.300 0.201 0.000 1.024 28 V CB -0.857 31.122 31.823 0.262 0.000 0.651 28 V HN 0.462 nan 8.190 nan 0.000 0.449 29 A N 0.131 123.025 122.820 0.124 0.000 1.902 29 A HA -0.147 4.183 4.320 0.017 0.000 0.217 29 A C 2.413 180.042 177.584 0.076 0.000 1.181 29 A CA 2.142 54.236 52.037 0.096 0.000 0.623 29 A CB -0.866 18.181 19.000 0.078 0.000 0.818 29 A HN 0.592 nan 8.150 nan 0.000 0.443 30 A N 0.199 123.058 122.820 0.066 0.000 2.019 30 A HA -0.077 4.254 4.320 0.017 0.000 0.219 30 A C 2.377 179.992 177.584 0.051 0.000 1.164 30 A CA 2.184 54.251 52.037 0.050 0.000 0.644 30 A CB -0.817 18.208 19.000 0.040 0.000 0.805 30 A HN 1.064 nan 8.150 nan 0.000 0.449 31 S N -1.329 114.412 115.700 0.068 0.000 2.527 31 S HA 0.186 4.666 4.470 0.017 0.000 0.222 31 S C 0.264 174.895 174.600 0.052 0.000 0.985 31 S CA 0.514 58.751 58.200 0.061 0.000 0.921 31 S CB -0.171 63.078 63.200 0.081 0.000 0.772 31 S HN 0.209 nan 8.310 nan 0.000 0.529 32 V N 4.009 123.959 119.914 0.059 0.000 2.305 32 V HA 0.355 4.485 4.120 0.017 0.000 0.275 32 V C -0.532 175.588 176.094 0.044 0.000 1.020 32 V CA -1.014 61.316 62.300 0.050 0.000 0.811 32 V CB 0.722 32.582 31.823 0.062 0.000 1.031 32 V HN 0.488 nan 8.190 nan 0.000 0.439 33 D N 4.040 124.460 120.400 0.034 0.000 2.478 33 D HA 0.477 5.128 4.640 0.017 0.000 0.269 33 D C 1.425 177.742 176.300 0.029 0.000 1.232 33 D CA -0.002 54.016 54.000 0.030 0.000 1.059 33 D CB 1.254 42.068 40.800 0.024 0.000 1.104 33 D HN 0.311 nan 8.370 nan 0.000 0.566 34 A N -0.152 122.684 122.820 0.026 0.000 1.892 34 A HA -0.247 4.083 4.320 0.017 0.000 0.218 34 A C 1.977 179.575 177.584 0.024 0.000 1.188 34 A CA 1.981 54.033 52.037 0.025 0.000 0.631 34 A CB -0.979 18.035 19.000 0.022 0.000 0.822 34 A HN 0.590 nan 8.150 nan 0.000 0.447 35 E N -0.826 119.385 120.200 0.020 0.000 2.110 35 E HA -0.130 4.230 4.350 0.017 0.000 0.193 35 E C 1.854 178.464 176.600 0.018 0.000 0.988 35 E CA 0.990 57.399 56.400 0.016 0.000 0.804 35 E CB -0.329 29.378 29.700 0.012 0.000 0.745 35 E HN 0.498 nan 8.360 nan 0.000 0.458 36 L N -0.058 121.177 121.223 0.020 0.000 2.109 36 L HA 0.103 4.454 4.340 0.017 0.000 0.207 36 L C 1.933 178.823 176.870 0.033 0.000 1.086 36 L CA 1.714 56.567 54.840 0.022 0.000 0.760 36 L CB -0.785 41.286 42.059 0.021 0.000 0.910 36 L HN 0.088 nan 8.230 nan 0.000 0.437 37 A N -0.734 122.107 122.820 0.035 0.000 2.019 37 A HA -0.218 4.113 4.320 0.017 0.000 0.219 37 A C 2.277 179.888 177.584 0.043 0.000 1.164 37 A CA 1.691 53.753 52.037 0.042 0.000 0.644 37 A CB -0.505 18.519 19.000 0.041 0.000 0.805 37 A HN 0.505 nan 8.150 nan 0.000 0.449 38 K N -0.495 119.927 120.400 0.036 0.000 2.288 38 K HA -0.054 4.276 4.320 0.017 0.000 0.201 38 K C 1.648 178.272 176.600 0.040 0.000 1.048 38 K CA 1.286 57.594 56.287 0.035 0.000 0.956 38 K CB -0.020 32.495 32.500 0.026 0.000 0.746 38 K HN 0.470 nan 8.250 nan 0.000 0.461 39 K N -0.094 120.331 120.400 0.041 0.000 2.308 39 K HA 0.098 4.429 4.320 0.017 0.000 0.197 39 K C 0.029 176.687 176.600 0.097 0.000 1.049 39 K CA 0.358 56.673 56.287 0.047 0.000 0.991 39 K CB 0.986 33.495 32.500 0.015 0.000 0.836 39 K HN -0.152 nan 8.250 nan 0.000 0.500 40 V N 1.716 121.690 119.914 0.101 0.000 2.686 40 V HA 0.173 4.303 4.120 0.017 0.000 0.306 40 V C -0.928 175.216 176.094 0.082 0.000 1.065 40 V CA -1.112 61.273 62.300 0.142 0.000 0.894 40 V CB 1.912 33.844 31.823 0.180 0.000 1.004 40 V HN 0.110 nan 8.190 nan 0.000 0.424 41 E N 3.228 123.465 120.200 0.061 0.000 2.229 41 E HA 0.552 4.912 4.350 0.017 0.000 0.283 41 E C -1.410 175.189 176.600 -0.002 0.000 1.030 41 E CA -0.354 56.063 56.400 0.029 0.000 0.836 41 E CB 1.599 31.312 29.700 0.022 0.000 1.068 41 E HN 0.512 nan 8.360 nan 0.000 0.401 42 V N 6.712 126.635 119.914 0.015 0.000 2.417 42 V HA 0.439 4.570 4.120 0.017 0.000 0.291 42 V C -0.067 176.038 176.094 0.019 0.000 1.024 42 V CA -0.593 61.731 62.300 0.040 0.000 0.861 42 V CB 1.265 33.142 31.823 0.090 0.000 0.985 42 V HN 0.630 nan 8.190 nan 0.000 0.436 43 I N 5.020 125.591 120.570 0.001 0.000 2.608 43 I HA 0.644 4.825 4.170 0.017 0.000 0.295 43 I C -0.627 175.438 176.117 -0.086 0.000 1.049 43 I CA -1.114 60.115 61.300 -0.118 0.000 1.063 43 I CB 2.404 40.194 38.000 -0.349 0.000 1.248 43 I HN 0.485 nan 8.210 nan 0.000 0.424 44 V N 1.387 121.169 119.914 -0.220 0.000 2.487 44 V HA 0.826 4.957 4.120 0.017 0.000 0.298 44 V C 0.147 175.851 176.094 -0.650 0.000 1.028 44 V CA -0.519 61.491 62.300 -0.484 0.000 0.860 44 V CB 1.220 32.692 31.823 -0.586 0.000 0.991 44 V HN 0.845 nan 8.190 nan 0.000 0.427 45 G N 3.642 112.021 108.800 -0.702 0.000 2.338 45 G HA2 0.564 4.534 3.960 0.017 0.000 0.295 45 G HA3 0.564 4.534 3.960 0.017 0.000 0.295 45 G C -0.639 173.818 174.900 -0.738 0.000 1.132 45 G CA -0.393 44.385 45.100 -0.538 0.000 0.922 45 G HN 0.945 nan 8.290 nan 0.000 0.427 46 V N 4.693 124.274 119.914 -0.554 0.000 2.628 46 V HA 0.369 4.499 4.120 0.017 0.000 0.306 46 V C -2.092 173.899 176.094 -0.171 0.000 1.045 46 V CA -1.909 60.159 62.300 -0.386 0.000 0.905 46 V CB 2.465 34.067 31.823 -0.369 0.000 0.997 46 V HN 0.540 nan 8.190 nan 0.000 0.436 47 P HA 0.129 nan 4.420 nan 0.000 0.266 47 P C 0.430 177.712 177.300 -0.031 0.000 1.195 47 P CA 0.016 63.086 63.100 -0.050 0.000 0.768 47 P CB 0.295 32.097 31.700 0.170 0.000 0.838 48 F N 1.834 121.768 119.950 -0.025 0.000 2.063 48 F HA -0.226 4.309 4.527 0.014 0.000 0.298 48 F C 2.259 178.013 175.800 -0.076 0.000 1.105 48 F CA 1.440 59.408 58.000 -0.053 0.000 1.215 48 F CB -1.300 37.658 39.000 -0.070 0.000 0.972 48 F HN 0.336 nan 8.300 nan 0.000 0.483 49 I N -1.601 118.998 120.570 0.050 0.000 2.567 49 I HA -0.316 3.865 4.170 0.017 0.000 0.257 49 I C 1.397 177.397 176.117 -0.194 0.000 1.184 49 I CA 1.355 62.566 61.300 -0.148 0.000 1.451 49 I CB -0.156 37.649 38.000 -0.325 0.000 1.089 49 I HN 0.163 nan 8.210 nan 0.000 0.441 50 Y N -0.645 119.704 120.300 0.082 0.000 2.458 50 Y HA 0.181 4.739 4.550 0.013 0.000 0.256 50 Y C 2.005 177.945 175.900 0.066 0.000 1.159 50 Y CA -0.357 57.791 58.100 0.080 0.000 1.261 50 Y CB 0.151 38.681 38.460 0.116 0.000 1.119 50 Y HN 0.081 nan 8.280 nan 0.000 0.524 51 I N 1.021 121.689 120.570 0.164 0.000 2.163 51 I HA -0.220 3.961 4.170 0.017 0.000 0.243 51 I C -0.727 175.442 176.117 0.087 0.000 1.085 51 I CA 1.229 62.587 61.300 0.096 0.000 1.347 51 I CB -1.234 36.812 38.000 0.078 0.000 1.044 51 I HN 0.142 nan 8.210 nan 0.000 0.408 52 P HA -0.196 nan 4.420 nan 0.000 0.215 52 P C 1.473 178.823 177.300 0.083 0.000 1.153 52 P CA 1.322 64.461 63.100 0.066 0.000 0.853 52 P CB 0.041 31.771 31.700 0.050 0.000 0.788 53 K N 0.095 120.569 120.400 0.122 0.000 2.026 53 K HA -0.102 4.228 4.320 0.017 0.000 0.208 53 K C 1.819 178.486 176.600 0.112 0.000 1.048 53 K CA 1.554 57.918 56.287 0.127 0.000 0.929 53 K CB -1.333 31.281 32.500 0.189 0.000 0.713 53 K HN -0.120 nan 8.250 nan 0.000 0.439 54 V N 1.299 121.292 119.914 0.132 0.000 2.343 54 V HA -0.276 3.854 4.120 0.017 0.000 0.247 54 V C 2.409 178.548 176.094 0.076 0.000 1.051 54 V CA 2.100 64.470 62.300 0.117 0.000 1.036 54 V CB -0.560 31.324 31.823 0.103 0.000 0.654 54 V HN 0.433 nan 8.190 nan 0.000 0.451 55 Q N -0.548 119.288 119.800 0.060 0.000 2.084 55 Q HA -0.273 4.078 4.340 0.017 0.000 0.202 55 Q C 2.395 178.422 176.000 0.046 0.000 0.978 55 Q CA 1.867 57.697 55.803 0.045 0.000 0.844 55 Q CB -0.201 28.560 28.738 0.038 0.000 0.898 55 Q HN 0.707 nan 8.270 nan 0.000 0.426 56 Q N 0.234 120.064 119.800 0.051 0.000 2.050 56 Q HA -0.150 4.201 4.340 0.017 0.000 0.202 56 Q C 2.114 178.141 176.000 0.045 0.000 0.980 56 Q CA 1.183 57.013 55.803 0.045 0.000 0.840 56 Q CB -0.126 28.640 28.738 0.046 0.000 0.898 56 Q HN 0.418 nan 8.270 nan 0.000 0.424 57 I N 0.611 121.213 120.570 0.053 0.000 2.142 57 I HA -0.300 3.881 4.170 0.017 0.000 0.240 57 I C 2.209 178.356 176.117 0.050 0.000 1.078 57 I CA 1.155 62.485 61.300 0.051 0.000 1.343 57 I CB -0.312 37.725 38.000 0.061 0.000 1.046 57 I HN 0.201 nan 8.210 nan 0.000 0.405 58 L N 0.616 121.872 121.223 0.056 0.000 2.079 58 L HA -0.210 4.140 4.340 0.017 0.000 0.210 58 L C 2.793 179.689 176.870 0.043 0.000 1.081 58 L CA 1.276 56.148 54.840 0.053 0.000 0.752 58 L CB -0.714 41.377 42.059 0.054 0.000 0.896 58 L HN 0.262 nan 8.230 nan 0.000 0.433 59 A N -0.035 122.809 122.820 0.039 0.000 2.070 59 A HA -0.089 4.241 4.320 0.017 0.000 0.220 59 A C 2.191 179.793 177.584 0.030 0.000 1.159 59 A CA 1.607 53.664 52.037 0.033 0.000 0.656 59 A CB -0.785 18.233 19.000 0.030 0.000 0.800 59 A HN 0.463 nan 8.150 nan 0.000 0.453 60 G N -1.190 107.629 108.800 0.031 0.000 3.088 60 G HA2 0.256 4.226 3.960 0.017 0.000 0.217 60 G HA3 0.256 4.226 3.960 0.017 0.000 0.217 60 G C 0.218 175.134 174.900 0.028 0.000 1.159 60 G CA -0.189 44.928 45.100 0.028 0.000 0.760 60 G HN 0.345 nan 8.290 nan 0.000 0.550 61 E N 0.049 120.268 120.200 0.033 0.000 2.214 61 E HA 0.507 4.867 4.350 0.017 0.000 0.274 61 E C 1.064 177.683 176.600 0.032 0.000 0.977 61 E CA -0.226 56.194 56.400 0.033 0.000 0.827 61 E CB 1.778 31.502 29.700 0.040 0.000 1.130 61 E HN -0.022 nan 8.360 nan 0.000 0.394 62 A N 3.431 126.268 122.820 0.029 0.000 1.917 62 A HA -0.234 4.097 4.320 0.017 0.000 0.219 62 A C 1.351 178.954 177.584 0.032 0.000 1.182 62 A CA 1.849 53.903 52.037 0.028 0.000 0.633 62 A CB -0.435 18.580 19.000 0.025 0.000 0.819 62 A HN 0.690 nan 8.150 nan 0.000 0.448 63 N N -0.672 118.050 118.700 0.037 0.000 2.270 63 N HA 0.149 4.900 4.740 0.017 0.000 0.198 63 N C 1.521 177.060 175.510 0.048 0.000 1.117 63 N CA 0.226 53.301 53.050 0.042 0.000 0.845 63 N CB 0.069 38.584 38.487 0.046 0.000 0.980 63 N HN 0.478 nan 8.380 nan 0.000 0.486 64 G N 1.498 110.326 108.800 0.046 0.000 2.505 64 G HA2 -0.346 3.624 3.960 0.017 0.000 0.220 64 G HA3 -0.346 3.624 3.960 0.017 0.000 0.220 64 G C 1.556 176.485 174.900 0.048 0.000 1.145 64 G CA 1.028 46.157 45.100 0.050 0.000 0.761 64 G HN 0.384 nan 8.290 nan 0.000 0.571 65 A N 0.571 123.417 122.820 0.043 0.000 2.172 65 A HA 0.016 4.347 4.320 0.017 0.000 0.216 65 A C 2.004 179.617 177.584 0.047 0.000 1.154 65 A CA 1.398 53.460 52.037 0.042 0.000 0.701 65 A CB -0.428 18.594 19.000 0.037 0.000 0.789 65 A HN 0.561 nan 8.150 nan 0.000 0.465 66 N N -0.615 118.115 118.700 0.050 0.000 2.467 66 N HA 0.097 4.848 4.740 0.017 0.000 0.184 66 N C -0.559 174.988 175.510 0.061 0.000 1.106 66 N CA 0.022 53.105 53.050 0.054 0.000 0.892 66 N CB 0.313 38.832 38.487 0.053 0.000 0.969 66 N HN 0.276 nan 8.380 nan 0.000 0.454 67 I N 2.025 122.633 120.570 0.064 0.000 2.389 67 I HA 0.301 4.481 4.170 0.017 0.000 0.288 67 I C -0.256 175.886 176.117 0.043 0.000 0.999 67 I CA -0.577 60.763 61.300 0.066 0.000 1.129 67 I CB 1.329 39.382 38.000 0.088 0.000 1.288 67 I HN -0.058 nan 8.210 nan 0.000 0.444 68 L N 5.898 127.135 121.223 0.023 0.000 2.325 68 L HA 0.576 4.926 4.340 0.017 0.000 0.279 68 L C -0.118 176.734 176.870 -0.029 0.000 1.054 68 L CA -1.016 53.838 54.840 0.024 0.000 0.804 68 L CB 1.974 44.068 42.059 0.059 0.000 1.200 68 L HN 0.197 nan 8.230 nan 0.000 0.436 69 V N 1.607 121.515 119.914 -0.010 0.000 2.481 69 V HA 0.396 4.526 4.120 0.017 0.000 0.286 69 V C 0.146 176.223 176.094 -0.027 0.000 1.042 69 V CA -0.186 62.072 62.300 -0.070 0.000 0.928 69 V CB 1.562 33.354 31.823 -0.052 0.000 0.986 69 V HN 0.816 nan 8.190 nan 0.000 0.462 70 S N 3.092 118.726 115.700 -0.109 0.000 2.542 70 S HA 0.840 5.320 4.470 0.017 0.000 0.293 70 S C -0.228 174.307 174.600 -0.109 0.000 1.089 70 S CA -0.109 58.067 58.200 -0.041 0.000 0.961 70 S CB 1.707 64.869 63.200 -0.064 0.000 1.062 70 S HN 1.130 nan 8.310 nan 0.000 0.483 71 A N 2.350 125.143 122.820 -0.046 0.000 2.271 71 A HA 0.543 4.873 4.320 0.017 0.000 0.288 71 A C 0.550 178.032 177.584 -0.171 0.000 1.094 71 A CA -0.351 51.622 52.037 -0.106 0.000 0.828 71 A CB 0.236 19.275 19.000 0.064 0.000 1.091 71 A HN 0.954 nan 8.150 nan 0.000 0.493 72 E N -0.516 119.485 120.200 -0.332 0.000 2.474 72 E HA 0.084 4.445 4.350 0.017 0.000 0.194 72 E C -0.250 176.238 176.600 -0.187 0.000 1.041 72 E CA 0.194 56.432 56.400 -0.271 0.000 0.874 72 E CB 0.196 29.692 29.700 -0.340 0.000 0.914 72 E HN 0.627 nan 8.360 nan 0.000 0.498 73 N N -0.528 118.089 118.700 -0.140 0.000 3.501 73 N HA 0.428 5.179 4.740 0.017 0.000 0.235 73 N C -2.184 173.483 175.510 0.263 0.000 1.442 73 N CA -0.135 52.942 53.050 0.045 0.000 0.872 73 N CB 1.165 39.667 38.487 0.026 0.000 1.414 73 N HN -0.054 nan 8.380 nan 0.000 0.485 74 A N 0.194 123.166 122.820 0.253 0.000 2.594 74 A HA 0.439 4.770 4.320 0.017 0.000 0.296 74 A C -1.990 175.739 177.584 0.242 0.000 1.056 74 A CA -0.728 51.466 52.037 0.261 0.000 0.693 74 A CB 0.530 19.626 19.000 0.160 0.000 1.278 74 A HN 0.538 nan 8.150 nan 0.000 0.408 75 W N 2.184 123.485 121.300 0.001 0.000 2.253 75 W HA 0.332 5.002 4.660 0.016 0.000 0.348 75 W C 1.327 177.810 176.519 -0.059 0.000 1.229 75 W CA 0.385 57.693 57.345 -0.061 0.000 1.335 75 W CB 1.757 31.156 29.460 -0.101 0.000 1.165 75 W HN 1.041 nan 8.180 nan 0.000 0.631 76 T N 0.049 113.978 114.554 -1.041 0.000 2.674 76 T HA -0.159 4.201 4.350 0.017 0.000 0.265 76 T C 0.568 175.011 174.700 -0.429 0.000 1.039 76 T CA 1.486 63.145 62.100 -0.736 0.000 1.150 76 T CB -0.102 68.195 68.868 -0.953 0.000 0.864 76 T HN 0.445 nan 8.240 nan 0.000 0.427 77 K N 1.151 121.289 120.400 -0.437 0.000 2.507 77 K HA 0.437 4.768 4.320 0.017 0.000 0.284 77 K C -0.699 175.796 176.600 -0.176 0.000 1.038 77 K CA -0.464 55.647 56.287 -0.295 0.000 0.903 77 K CB 1.028 33.387 32.500 -0.235 0.000 1.531 77 K HN 0.300 nan 8.250 nan 0.000 0.430 78 S N -0.936 114.481 115.700 -0.471 0.000 2.600 78 S HA 0.719 5.200 4.470 0.017 0.000 0.265 78 S C 0.712 175.445 174.600 0.222 0.000 1.325 78 S CA 0.584 58.691 58.200 -0.154 0.000 1.002 78 S CB 0.436 63.493 63.200 -0.238 0.000 0.921 78 S HN 1.500 nan 8.310 nan 0.000 0.554 79 G N -0.239 108.702 108.800 0.234 0.000 2.302 79 G HA2 0.434 4.404 3.960 0.017 0.000 0.276 79 G HA3 0.434 4.404 3.960 0.017 0.000 0.276 79 G C -0.364 174.457 174.900 -0.133 0.000 1.316 79 G CA -0.377 44.779 45.100 0.093 0.000 0.988 79 G HN 1.668 nan 8.290 nan 0.000 0.479 80 A N 0.089 122.600 122.820 -0.516 0.000 3.026 80 A HA 0.622 4.953 4.320 0.017 0.000 0.272 80 A C -0.520 176.563 177.584 -0.835 0.000 1.782 80 A CA 0.169 51.887 52.037 -0.533 0.000 1.451 80 A CB -1.184 17.575 19.000 -0.401 0.000 1.081 80 A HN 1.006 nan 8.150 nan 0.000 0.611 81 Y N 0.302 120.554 120.300 -0.079 0.000 2.511 81 Y HA 0.181 4.741 4.550 0.017 0.000 0.356 81 Y C 0.676 176.440 175.900 -0.226 0.000 1.002 81 Y CA -0.712 57.254 58.100 -0.224 0.000 1.127 81 Y CB 0.397 38.618 38.460 -0.398 0.000 1.137 81 Y HN 0.320 nan 8.280 nan 0.000 0.652 82 T N 1.380 115.877 114.554 -0.096 0.000 2.866 82 T HA 0.246 4.606 4.350 0.017 0.000 0.293 82 T C 1.266 175.901 174.700 -0.108 0.000 1.005 82 T CA 1.918 63.965 62.100 -0.089 0.000 1.162 82 T CB 0.307 69.127 68.868 -0.080 0.000 0.968 82 T HN 1.052 nan 8.240 nan 0.000 0.530 83 G N 2.944 111.682 108.800 -0.103 0.000 2.234 83 G HA2 -0.184 3.787 3.960 0.017 0.000 0.235 83 G HA3 -0.184 3.787 3.960 0.017 0.000 0.235 83 G C 0.015 174.823 174.900 -0.154 0.000 0.997 83 G CA -0.378 44.654 45.100 -0.114 0.000 0.623 83 G HN 0.622 nan 8.290 nan 0.000 0.514 84 E N -0.040 120.050 120.200 -0.183 0.000 2.283 84 E HA 0.617 4.977 4.350 0.017 0.000 0.271 84 E C -0.221 176.259 176.600 -0.200 0.000 1.031 84 E CA -0.527 55.750 56.400 -0.205 0.000 0.868 84 E CB 2.177 31.678 29.700 -0.332 0.000 1.094 84 E HN 0.233 nan 8.360 nan 0.000 0.401 85 V N 2.971 122.706 119.914 -0.298 0.000 2.407 85 V HA 0.137 4.268 4.120 0.017 0.000 0.291 85 V C -0.266 175.749 176.094 -0.132 0.000 1.018 85 V CA -0.801 61.246 62.300 -0.422 0.000 0.842 85 V CB 0.828 31.960 31.823 -1.152 0.000 0.996 85 V HN 0.673 nan 8.190 nan 0.000 0.426 86 H N 3.069 122.127 119.070 -0.019 0.000 2.508 86 H HA 0.479 5.046 4.556 0.019 0.000 0.358 86 H C 1.180 176.509 175.328 0.003 0.000 1.212 86 H CA -0.217 55.861 56.048 0.050 0.000 1.356 86 H CB 1.005 30.816 29.762 0.082 0.000 1.525 86 H HN 0.308 nan 8.280 nan 0.000 0.578 87 V N -0.410 119.608 119.914 0.174 0.000 2.370 87 V HA -0.211 3.920 4.120 0.017 0.000 0.252 87 V C 2.142 178.283 176.094 0.077 0.000 1.068 87 V CA 2.068 64.420 62.300 0.087 0.000 1.061 87 V CB -1.542 30.308 31.823 0.045 0.000 0.656 87 V HN 0.958 nan 8.190 nan 0.000 0.455 88 G N -0.311 108.656 108.800 0.277 0.000 2.432 88 G HA2 -0.193 3.777 3.960 0.017 0.000 0.219 88 G HA3 -0.193 3.777 3.960 0.017 0.000 0.219 88 G C 1.543 176.400 174.900 -0.071 0.000 1.135 88 G CA 1.190 46.394 45.100 0.173 0.000 0.767 88 G HN 0.543 nan 8.290 nan 0.000 0.550 89 M N -0.089 119.273 119.600 -0.397 0.000 2.254 89 M HA 0.147 4.638 4.480 0.017 0.000 0.265 89 M C 2.435 178.645 176.300 -0.149 0.000 1.066 89 M CA 0.809 55.917 55.300 -0.320 0.000 1.123 89 M CB -0.308 32.010 32.600 -0.470 0.000 1.388 89 M HN 0.129 nan 8.290 nan 0.000 0.425 90 L N -0.633 120.527 121.223 -0.104 0.000 2.027 90 L HA -0.153 4.197 4.340 0.017 0.000 0.206 90 L C 2.469 179.327 176.870 -0.020 0.000 1.074 90 L CA 0.864 55.688 54.840 -0.026 0.000 0.745 90 L CB -0.810 41.259 42.059 0.017 0.000 0.898 90 L HN 0.119 nan 8.230 nan 0.000 0.433 91 V N 0.156 120.057 119.914 -0.022 0.000 2.343 91 V HA -0.307 3.824 4.120 0.017 0.000 0.247 91 V C 2.199 178.285 176.094 -0.014 0.000 1.051 91 V CA 2.132 64.423 62.300 -0.015 0.000 1.036 91 V CB -0.524 31.293 31.823 -0.009 0.000 0.654 91 V HN 0.483 nan 8.190 nan 0.000 0.451 92 D N -0.543 119.845 120.400 -0.020 0.000 2.149 92 D HA -0.183 4.467 4.640 0.017 0.000 0.198 92 D C 1.727 178.017 176.300 -0.016 0.000 0.990 92 D CA 1.544 55.533 54.000 -0.018 0.000 0.839 92 D CB -0.217 40.566 40.800 -0.028 0.000 0.948 92 D HN 0.490 nan 8.370 nan 0.000 0.460 93 C N 0.380 119.668 119.300 -0.021 0.000 2.613 93 C HA 0.229 4.699 4.460 0.017 0.000 0.273 93 C C 0.520 175.511 174.990 0.002 0.000 1.304 93 C CA -0.146 58.867 59.018 -0.009 0.000 1.702 93 C CB -1.710 26.024 27.740 -0.010 0.000 1.792 93 C HN 0.415 nan 8.230 nan 0.000 0.588 94 Q N -0.816 118.984 119.800 -0.000 0.000 2.487 94 Q HA -0.164 4.186 4.340 0.017 0.000 0.279 94 Q C -0.314 175.693 176.000 0.012 0.000 1.228 94 Q CA 0.193 55.999 55.803 0.005 0.000 0.873 94 Q CB -1.555 27.188 28.738 0.008 0.000 1.260 94 Q HN 0.535 nan 8.270 nan 0.000 0.471 95 V N 1.694 121.615 119.914 0.012 0.000 2.408 95 V HA 0.099 4.229 4.120 0.017 0.000 0.267 95 V C -0.643 175.463 176.094 0.020 0.000 1.047 95 V CA -0.627 61.688 62.300 0.025 0.000 0.937 95 V CB 1.066 32.908 31.823 0.032 0.000 0.999 95 V HN 0.188 nan 8.190 nan 0.000 0.472 96 P HA -0.015 nan 4.420 nan 0.000 0.224 96 P C -0.146 177.099 177.300 -0.092 0.000 1.157 96 P CA 0.872 63.968 63.100 -0.006 0.000 0.799 96 P CB 0.434 32.170 31.700 0.060 0.000 0.809 97 Y N -1.404 118.880 120.300 -0.027 0.000 2.598 97 Y HA 0.555 5.113 4.550 0.015 0.000 0.340 97 Y C -0.157 175.721 175.900 -0.036 0.000 1.038 97 Y CA -0.934 57.146 58.100 -0.033 0.000 1.100 97 Y CB 2.434 40.870 38.460 -0.041 0.000 1.281 97 Y HN -0.357 nan 8.280 nan 0.000 0.488 98 V N 3.766 123.782 119.914 0.170 0.000 2.851 98 V HA 0.512 4.642 4.120 0.017 0.000 0.307 98 V C -1.374 174.769 176.094 0.081 0.000 1.129 98 V CA -0.730 61.621 62.300 0.085 0.000 0.932 98 V CB 1.721 33.574 31.823 0.050 0.000 1.024 98 V HN 0.642 nan 8.190 nan 0.000 0.426 99 I N 7.014 127.605 120.570 0.034 0.000 2.342 99 I HA 0.480 4.661 4.170 0.017 0.000 0.291 99 I C -0.559 175.577 176.117 0.032 0.000 1.010 99 I CA -0.273 61.046 61.300 0.031 0.000 1.308 99 I CB 1.269 39.272 38.000 0.004 0.000 1.400 99 I HN 0.402 nan 8.210 nan 0.000 0.488 100 L N 4.874 126.118 121.223 0.035 0.000 2.401 100 L HA 0.563 4.913 4.340 0.017 0.000 0.266 100 L C 0.773 177.663 176.870 0.033 0.000 0.991 100 L CA -0.649 54.208 54.840 0.029 0.000 0.818 100 L CB 1.958 44.016 42.059 -0.002 0.000 1.321 100 L HN 0.845 nan 8.230 nan 0.000 0.413 101 G N 0.213 109.043 108.800 0.049 0.000 2.160 101 G HA2 -0.265 3.705 3.960 0.017 0.000 0.251 101 G HA3 -0.265 3.705 3.960 0.017 0.000 0.251 101 G C 0.314 175.244 174.900 0.050 0.000 1.008 101 G CA 0.123 45.248 45.100 0.042 0.000 0.724 101 G HN 0.796 nan 8.290 nan 0.000 0.514 102 H N 1.270 120.340 119.070 -0.001 0.000 2.972 102 H HA 0.217 4.783 4.556 0.018 0.000 0.343 102 H C 2.123 177.447 175.328 -0.005 0.000 1.054 102 H CA 1.181 57.221 56.048 -0.014 0.000 1.412 102 H CB 0.906 30.659 29.762 -0.015 0.000 1.385 102 H HN 0.411 nan 8.280 nan 0.000 0.600 103 S N 3.125 118.672 115.700 -0.254 0.000 2.387 103 S HA -0.220 4.260 4.470 0.017 0.000 0.230 103 S C 1.612 176.270 174.600 0.096 0.000 1.035 103 S CA 1.644 59.794 58.200 -0.084 0.000 1.014 103 S CB -0.204 62.881 63.200 -0.191 0.000 0.836 103 S HN 0.778 nan 8.310 nan 0.000 0.466 104 E N 0.995 121.400 120.200 0.341 0.000 2.153 104 E HA -0.074 4.287 4.350 0.017 0.000 0.194 104 E C 2.531 179.250 176.600 0.197 0.000 0.988 104 E CA 1.083 57.613 56.400 0.216 0.000 0.811 104 E CB -0.081 29.731 29.700 0.187 0.000 0.746 104 E HN 0.560 nan 8.360 nan 0.000 0.466 105 R N 0.101 120.756 120.500 0.259 0.000 2.100 105 R HA 0.076 4.426 4.340 0.017 0.000 0.220 105 R C 2.277 178.702 176.300 0.207 0.000 1.091 105 R CA 0.467 56.763 56.100 0.327 0.000 0.986 105 R CB -0.049 30.398 30.300 0.244 0.000 0.888 105 R HN 0.059 nan 8.270 nan 0.000 0.444 106 R N 0.355 120.923 120.500 0.112 0.000 2.092 106 R HA -0.089 4.262 4.340 0.017 0.000 0.231 106 R C 2.238 178.511 176.300 -0.046 0.000 1.119 106 R CA 1.120 57.250 56.100 0.049 0.000 0.970 106 R CB 0.042 30.356 30.300 0.023 0.000 0.864 106 R HN 0.178 nan 8.270 nan 0.000 0.440 107 Q N 0.183 119.932 119.800 -0.085 0.000 2.107 107 Q HA 0.045 4.395 4.340 0.017 0.000 0.195 107 Q C 2.257 178.009 176.000 -0.413 0.000 0.964 107 Q CA 1.112 56.788 55.803 -0.213 0.000 0.833 107 Q CB 0.029 28.691 28.738 -0.127 0.000 0.910 107 Q HN 0.342 nan 8.270 nan 0.000 0.465 108 I N -0.437 119.948 120.570 -0.308 0.000 2.286 108 I HA -0.165 4.015 4.170 0.017 0.000 0.245 108 I C 1.073 176.819 176.117 -0.619 0.000 1.104 108 I CA 1.076 62.075 61.300 -0.502 0.000 1.397 108 I CB -0.054 37.597 38.000 -0.581 0.000 1.072 108 I HN 0.010 nan 8.210 nan 0.000 0.417 109 F N -0.427 119.524 119.950 0.001 0.000 2.639 109 F HA 0.203 4.741 4.527 0.018 0.000 0.300 109 F C 0.244 176.183 175.800 0.232 0.000 1.109 109 F CA -0.479 57.611 58.000 0.151 0.000 1.335 109 F CB -0.709 38.356 39.000 0.108 0.000 1.014 109 F HN 0.053 nan 8.300 nan 0.000 0.537 110 H N -0.073 119.070 119.070 0.122 0.000 2.527 110 H HA -0.209 4.357 4.556 0.017 0.000 0.321 110 H C -0.168 175.236 175.328 0.126 0.000 1.092 110 H CA 0.102 56.210 56.048 0.099 0.000 1.118 110 H CB -1.941 27.864 29.762 0.072 0.000 1.536 110 H HN 0.479 nan 8.280 nan 0.000 0.407 111 E N 1.008 121.326 120.200 0.196 0.000 2.180 111 E HA 0.263 4.623 4.350 0.017 0.000 0.283 111 E C 0.554 177.219 176.600 0.108 0.000 1.061 111 E CA 0.018 56.517 56.400 0.164 0.000 0.861 111 E CB 0.848 30.640 29.700 0.154 0.000 1.056 111 E HN 0.545 nan 8.360 nan 0.000 0.407 112 S N 3.129 118.888 115.700 0.098 0.000 2.634 112 S HA 0.112 4.593 4.470 0.017 0.000 0.261 112 S C 1.019 175.644 174.600 0.041 0.000 1.271 112 S CA -0.691 57.550 58.200 0.068 0.000 0.985 112 S CB 0.828 64.067 63.200 0.066 0.000 0.968 112 S HN 0.422 nan 8.310 nan 0.000 0.568 113 N N 1.259 119.977 118.700 0.030 0.000 2.104 113 N HA -0.100 4.651 4.740 0.017 0.000 0.190 113 N C 1.518 177.031 175.510 0.006 0.000 1.024 113 N CA 1.633 54.691 53.050 0.014 0.000 0.853 113 N CB -0.718 37.777 38.487 0.014 0.000 1.008 113 N HN 0.694 nan 8.380 nan 0.000 0.424 114 E N 0.962 121.169 120.200 0.012 0.000 2.106 114 E HA -0.075 4.286 4.350 0.017 0.000 0.192 114 E C 2.032 178.620 176.600 -0.020 0.000 0.984 114 E CA 0.827 57.227 56.400 0.000 0.000 0.806 114 E CB -0.213 29.492 29.700 0.009 0.000 0.750 114 E HN 0.471 nan 8.360 nan 0.000 0.458 115 Q N -0.060 119.736 119.800 -0.007 0.000 2.079 115 Q HA -0.090 4.260 4.340 0.017 0.000 0.200 115 Q C 2.213 178.184 176.000 -0.049 0.000 0.974 115 Q CA 1.303 57.090 55.803 -0.028 0.000 0.840 115 Q CB -0.039 28.715 28.738 0.027 0.000 0.898 115 Q HN 0.156 nan 8.270 nan 0.000 0.430 116 V N 1.009 120.911 119.914 -0.020 0.000 2.358 116 V HA -0.262 3.869 4.120 0.017 0.000 0.246 116 V C 2.277 178.333 176.094 -0.063 0.000 1.047 116 V CA 1.773 64.056 62.300 -0.029 0.000 1.035 116 V CB -0.927 30.889 31.823 -0.010 0.000 0.658 116 V HN 0.392 nan 8.190 nan 0.000 0.452 117 A N -0.023 122.761 122.820 -0.059 0.000 1.933 117 A HA -0.268 4.062 4.320 0.017 0.000 0.218 117 A C 2.184 179.709 177.584 -0.098 0.000 1.175 117 A CA 2.109 54.101 52.037 -0.075 0.000 0.628 117 A CB -0.500 18.473 19.000 -0.044 0.000 0.814 117 A HN 0.559 nan 8.150 nan 0.000 0.444 118 E N 0.381 120.518 120.200 -0.105 0.000 2.077 118 E HA -0.170 4.191 4.350 0.017 0.000 0.193 118 E C 1.930 178.426 176.600 -0.172 0.000 0.989 118 E CA 1.877 58.193 56.400 -0.141 0.000 0.800 118 E CB -0.233 29.365 29.700 -0.170 0.000 0.746 118 E HN 0.622 nan 8.360 nan 0.000 0.452 119 K N -0.395 119.901 120.400 -0.172 0.000 2.057 119 K HA -0.086 4.244 4.320 0.017 0.000 0.207 119 K C 2.154 178.676 176.600 -0.130 0.000 1.049 119 K CA 1.371 57.559 56.287 -0.165 0.000 0.931 119 K CB -0.170 32.258 32.500 -0.120 0.000 0.714 119 K HN 0.035 nan 8.250 nan 0.000 0.440 120 V N 2.089 121.927 119.914 -0.126 0.000 2.295 120 V HA -0.286 3.845 4.120 0.017 0.000 0.246 120 V C 2.411 178.412 176.094 -0.155 0.000 1.049 120 V CA 1.763 63.977 62.300 -0.144 0.000 1.024 120 V CB -0.451 31.263 31.823 -0.182 0.000 0.648 120 V HN 0.359 nan 8.190 nan 0.000 0.447 121 K N 0.541 120.853 120.400 -0.147 0.000 2.009 121 K HA -0.197 4.133 4.320 0.017 0.000 0.210 121 K C 2.145 178.675 176.600 -0.118 0.000 1.049 121 K CA 2.319 58.527 56.287 -0.132 0.000 0.929 121 K CB -0.294 32.139 32.500 -0.112 0.000 0.714 121 K HN 0.475 nan 8.250 nan 0.000 0.440 122 V N -1.467 118.372 119.914 -0.125 0.000 2.515 122 V HA -0.056 4.074 4.120 0.017 0.000 0.250 122 V C 2.272 178.311 176.094 -0.091 0.000 1.058 122 V CA 1.572 63.804 62.300 -0.113 0.000 1.064 122 V CB -0.982 30.754 31.823 -0.146 0.000 0.675 122 V HN 0.355 nan 8.190 nan 0.000 0.461 123 A N 1.106 123.869 122.820 -0.095 0.000 1.873 123 A HA -0.027 4.303 4.320 0.017 0.000 0.215 123 A C 2.207 179.738 177.584 -0.087 0.000 1.186 123 A CA 2.140 54.131 52.037 -0.077 0.000 0.616 123 A CB -0.648 18.306 19.000 -0.077 0.000 0.823 123 A HN 0.564 nan 8.150 nan 0.000 0.442 124 I N -0.191 120.314 120.570 -0.108 0.000 2.315 124 I HA -0.197 3.984 4.170 0.017 0.000 0.248 124 I C 1.674 177.741 176.117 -0.083 0.000 1.117 124 I CA 1.175 62.410 61.300 -0.109 0.000 1.404 124 I CB -0.468 37.452 38.000 -0.133 0.000 1.071 124 I HN 0.235 nan 8.210 nan 0.000 0.419 125 D N 1.357 121.711 120.400 -0.077 0.000 2.149 125 D HA -0.150 4.501 4.640 0.017 0.000 0.198 125 D C 2.193 178.464 176.300 -0.048 0.000 0.990 125 D CA 1.564 55.528 54.000 -0.059 0.000 0.839 125 D CB -0.044 40.720 40.800 -0.060 0.000 0.948 125 D HN 0.351 nan 8.370 nan 0.000 0.460 126 A N -0.489 122.303 122.820 -0.047 0.000 2.167 126 A HA 0.317 4.647 4.320 0.017 0.000 0.214 126 A C 1.822 179.383 177.584 -0.038 0.000 1.151 126 A CA 1.519 53.537 52.037 -0.032 0.000 0.735 126 A CB -0.050 18.941 19.000 -0.016 0.000 0.802 126 A HN 0.307 nan 8.150 nan 0.000 0.467 127 G N -1.929 106.837 108.800 -0.056 0.000 2.184 127 G HA2 -0.155 3.815 3.960 0.017 0.000 0.206 127 G HA3 -0.155 3.815 3.960 0.017 0.000 0.206 127 G C 0.071 174.914 174.900 -0.095 0.000 0.995 127 G CA 0.029 45.090 45.100 -0.065 0.000 0.651 127 G HN 0.363 nan 8.290 nan 0.000 0.511 128 L N 0.516 121.676 121.223 -0.104 0.000 2.436 128 L HA 0.473 4.824 4.340 0.017 0.000 0.265 128 L C 0.917 177.651 176.870 -0.226 0.000 1.168 128 L CA -0.308 54.444 54.840 -0.147 0.000 0.815 128 L CB 0.729 42.727 42.059 -0.100 0.000 1.109 128 L HN 0.016 nan 8.230 nan 0.000 0.462 129 K N 1.082 121.238 120.400 -0.406 0.000 2.110 129 K HA 0.630 4.960 4.320 0.017 0.000 0.263 129 K C -1.146 175.226 176.600 -0.379 0.000 0.975 129 K CA -0.659 55.293 56.287 -0.558 0.000 0.895 129 K CB 2.118 33.862 32.500 -1.260 0.000 1.060 129 K HN 0.222 nan 8.250 nan 0.000 0.448 130 V N 3.463 123.291 119.914 -0.144 0.000 2.735 130 V HA 0.399 4.529 4.120 0.017 0.000 0.310 130 V C -0.431 175.739 176.094 0.126 0.000 1.061 130 V CA -0.851 61.459 62.300 0.017 0.000 0.913 130 V CB 1.891 33.673 31.823 -0.068 0.000 1.005 130 V HN 0.644 nan 8.190 nan 0.000 0.428 131 I N 3.785 124.440 120.570 0.142 0.000 2.337 131 I HA 0.558 4.738 4.170 0.017 0.000 0.285 131 I C 0.421 176.561 176.117 0.039 0.000 1.041 131 I CA -0.344 61.013 61.300 0.094 0.000 1.199 131 I CB 1.372 39.416 38.000 0.073 0.000 1.370 131 I HN 0.714 nan 8.210 nan 0.000 0.470 132 A N 6.342 129.169 122.820 0.012 0.000 2.260 132 A HA 0.499 4.829 4.320 0.017 0.000 0.308 132 A C -0.299 177.281 177.584 -0.008 0.000 1.254 132 A CA -0.341 51.687 52.037 -0.017 0.000 0.874 132 A CB 0.274 19.236 19.000 -0.064 0.000 1.153 132 A HN 0.761 nan 8.150 nan 0.000 0.527 133 C N 3.399 122.688 119.300 -0.019 0.000 2.388 133 C HA 0.735 5.205 4.460 0.017 0.000 0.362 133 C C 0.465 175.427 174.990 -0.046 0.000 1.266 133 C CA -0.364 58.623 59.018 -0.052 0.000 2.028 133 C CB -0.890 26.782 27.740 -0.113 0.000 2.440 133 C HN 0.764 nan 8.230 nan 0.000 0.547 134 I N 0.382 120.934 120.570 -0.030 0.000 3.191 134 I HA 1.028 5.209 4.170 0.017 0.000 0.313 134 I C -0.186 175.961 176.117 0.050 0.000 1.193 134 I CA -0.550 60.758 61.300 0.014 0.000 0.968 134 I CB 2.245 40.268 38.000 0.038 0.000 1.262 134 I HN 0.848 nan 8.210 nan 0.000 0.456 135 G N 1.936 110.802 108.800 0.110 0.000 2.352 135 G HA2 0.318 4.289 3.960 0.017 0.000 0.303 135 G HA3 0.318 4.289 3.960 0.017 0.000 0.303 135 G C -1.969 173.026 174.900 0.158 0.000 1.593 135 G CA -0.645 44.556 45.100 0.168 0.000 0.963 135 G HN 1.031 nan 8.290 nan 0.000 0.685 136 E N 0.059 120.424 120.200 0.276 0.000 2.222 136 E HA 0.699 5.060 4.350 0.017 0.000 0.272 136 E C 0.459 177.209 176.600 0.250 0.000 0.982 136 E CA -0.098 56.431 56.400 0.216 0.000 0.842 136 E CB 1.574 31.388 29.700 0.190 0.000 1.144 136 E HN 0.859 nan 8.360 nan 0.000 0.397 137 T N -0.707 113.943 114.554 0.161 0.000 2.788 137 T HA 0.100 4.460 4.350 0.017 0.000 0.280 137 T C 1.050 175.871 174.700 0.201 0.000 0.984 137 T CA -0.070 62.125 62.100 0.158 0.000 0.972 137 T CB 1.101 70.019 68.868 0.083 0.000 1.039 137 T HN 0.598 nan 8.240 nan 0.000 0.530 138 E N 0.802 121.125 120.200 0.206 0.000 2.077 138 E HA -0.070 4.290 4.350 0.017 0.000 0.193 138 E C 2.244 178.892 176.600 0.080 0.000 0.989 138 E CA 1.816 58.331 56.400 0.192 0.000 0.800 138 E CB -1.002 28.802 29.700 0.173 0.000 0.746 138 E HN 0.779 nan 8.360 nan 0.000 0.452 139 A N 0.388 123.246 122.820 0.063 0.000 1.902 139 A HA -0.256 4.074 4.320 0.017 0.000 0.217 139 A C 2.175 179.768 177.584 0.015 0.000 1.181 139 A CA 1.875 53.931 52.037 0.032 0.000 0.623 139 A CB -0.634 18.385 19.000 0.031 0.000 0.818 139 A HN 0.423 nan 8.150 nan 0.000 0.443 140 Q N -1.218 118.597 119.800 0.024 0.000 2.119 140 Q HA -0.115 4.236 4.340 0.017 0.000 0.201 140 Q C 2.356 178.335 176.000 -0.036 0.000 0.972 140 Q CA 1.345 57.151 55.803 0.006 0.000 0.847 140 Q CB -0.149 28.606 28.738 0.029 0.000 0.903 140 Q HN 0.684 nan 8.270 nan 0.000 0.433 141 R N 1.217 121.678 120.500 -0.065 0.000 2.075 141 R HA -0.106 4.244 4.340 0.017 0.000 0.232 141 R C 2.394 178.596 176.300 -0.164 0.000 1.126 141 R CA 1.296 57.284 56.100 -0.187 0.000 0.963 141 R CB -0.259 29.790 30.300 -0.418 0.000 0.858 141 R HN 0.410 nan 8.270 nan 0.000 0.435 142 I N -2.000 118.506 120.570 -0.106 0.000 2.493 142 I HA 0.002 4.182 4.170 0.017 0.000 0.254 142 I C 1.807 177.888 176.117 -0.061 0.000 1.160 142 I CA 1.508 62.761 61.300 -0.079 0.000 1.445 142 I CB -0.350 37.627 38.000 -0.038 0.000 1.086 142 I HN 0.016 nan 8.210 nan 0.000 0.433 143 A N 1.182 123.972 122.820 -0.050 0.000 2.259 143 A HA 0.069 4.400 4.320 0.017 0.000 0.208 143 A C 0.720 178.274 177.584 -0.051 0.000 1.201 143 A CA 0.282 52.296 52.037 -0.038 0.000 0.824 143 A CB -1.008 17.979 19.000 -0.022 0.000 0.838 143 A HN 0.691 nan 8.150 nan 0.000 0.485 144 N N -0.545 118.109 118.700 -0.076 0.000 2.740 144 N HA -0.145 4.606 4.740 0.017 0.000 0.248 144 N C 0.174 175.635 175.510 -0.082 0.000 1.062 144 N CA 1.048 54.044 53.050 -0.089 0.000 0.704 144 N CB -0.800 37.643 38.487 -0.074 0.000 0.968 144 N HN 0.551 nan 8.380 nan 0.000 0.547 145 Q N -1.488 118.267 119.800 -0.074 0.000 2.172 145 Q HA 0.227 4.577 4.340 0.017 0.000 0.217 145 Q C 1.161 177.123 176.000 -0.063 0.000 0.832 145 Q CA 0.147 55.916 55.803 -0.057 0.000 1.010 145 Q CB 0.410 29.133 28.738 -0.026 0.000 1.133 145 Q HN 0.440 nan 8.270 nan 0.000 0.489 146 T N 1.269 115.765 114.554 -0.097 0.000 2.635 146 T HA -0.194 4.166 4.350 0.017 0.000 0.267 146 T C 1.546 176.174 174.700 -0.120 0.000 1.040 146 T CA 1.668 63.717 62.100 -0.085 0.000 1.156 146 T CB 0.115 68.910 68.868 -0.123 0.000 0.863 146 T HN 0.412 nan 8.240 nan 0.000 0.430 147 E N 0.822 120.859 120.200 -0.272 0.000 2.051 147 E HA -0.160 4.201 4.350 0.017 0.000 0.192 147 E C 2.410 178.958 176.600 -0.087 0.000 0.991 147 E CA 1.147 57.264 56.400 -0.472 0.000 0.799 147 E CB -0.173 29.033 29.700 -0.824 0.000 0.748 147 E HN 0.604 nan 8.360 nan 0.000 0.449 148 E N 0.454 120.627 120.200 -0.046 0.000 2.077 148 E HA -0.160 4.200 4.350 0.017 0.000 0.193 148 E C 2.225 178.850 176.600 0.042 0.000 0.989 148 E CA 1.061 57.482 56.400 0.036 0.000 0.800 148 E CB 0.052 29.763 29.700 0.019 0.000 0.746 148 E HN 0.038 nan 8.360 nan 0.000 0.452 149 V N 0.636 120.563 119.914 0.021 0.000 2.307 149 V HA -0.226 3.905 4.120 0.017 0.000 0.245 149 V C 2.287 178.396 176.094 0.025 0.000 1.045 149 V CA 1.349 63.666 62.300 0.029 0.000 1.024 149 V CB -0.295 31.551 31.823 0.037 0.000 0.651 149 V HN 0.143 nan 8.190 nan 0.000 0.449 150 V N 0.272 120.211 119.914 0.042 0.000 2.407 150 V HA -0.231 3.899 4.120 0.017 0.000 0.248 150 V C 2.686 178.704 176.094 -0.125 0.000 1.055 150 V CA 1.869 64.180 62.300 0.018 0.000 1.049 150 V CB -1.095 30.787 31.823 0.098 0.000 0.662 150 V HN 0.555 nan 8.190 nan 0.000 0.455 151 A N 0.102 122.893 122.820 -0.048 0.000 1.902 151 A HA -0.135 4.195 4.320 0.017 0.000 0.217 151 A C 2.423 179.903 177.584 -0.173 0.000 1.181 151 A CA 2.118 54.024 52.037 -0.218 0.000 0.623 151 A CB -0.747 18.403 19.000 0.251 0.000 0.818 151 A HN 0.569 nan 8.150 nan 0.000 0.443 152 A N -0.729 122.074 122.820 -0.029 0.000 1.930 152 A HA -0.182 4.148 4.320 0.017 0.000 0.217 152 A C 2.112 179.670 177.584 -0.044 0.000 1.175 152 A CA 1.581 53.622 52.037 0.006 0.000 0.627 152 A CB -0.515 18.503 19.000 0.031 0.000 0.815 152 A HN 0.669 nan 8.150 nan 0.000 0.443 153 Q N -0.454 119.296 119.800 -0.083 0.000 2.079 153 Q HA -0.041 4.310 4.340 0.017 0.000 0.200 153 Q C 2.040 177.956 176.000 -0.140 0.000 0.974 153 Q CA 1.319 57.074 55.803 -0.080 0.000 0.840 153 Q CB -0.293 28.410 28.738 -0.058 0.000 0.898 153 Q HN 0.658 nan 8.270 nan 0.000 0.430 154 L N 0.647 121.670 121.223 -0.333 0.000 2.056 154 L HA -0.162 4.188 4.340 0.017 0.000 0.207 154 L C 2.543 179.247 176.870 -0.277 0.000 1.078 154 L CA 1.073 55.607 54.840 -0.510 0.000 0.749 154 L CB -0.328 40.894 42.059 -1.395 0.000 0.901 154 L HN 0.154 nan 8.230 nan 0.000 0.433 155 K N 0.441 120.754 120.400 -0.144 0.000 2.057 155 K HA -0.191 4.139 4.320 0.017 0.000 0.207 155 K C 2.150 178.857 176.600 0.179 0.000 1.049 155 K CA 1.292 57.742 56.287 0.271 0.000 0.931 155 K CB -0.078 32.609 32.500 0.313 0.000 0.714 155 K HN 0.261 nan 8.250 nan 0.000 0.440 156 A N 1.351 124.217 122.820 0.078 0.000 1.908 156 A HA -0.171 4.159 4.320 0.017 0.000 0.218 156 A C 2.075 179.690 177.584 0.053 0.000 1.181 156 A CA 1.639 53.710 52.037 0.056 0.000 0.627 156 A CB -0.583 18.428 19.000 0.020 0.000 0.818 156 A HN 0.352 nan 8.150 nan 0.000 0.445 157 I N -0.580 120.016 120.570 0.044 0.000 2.202 157 I HA -0.236 3.944 4.170 0.017 0.000 0.242 157 I C 2.427 178.601 176.117 0.095 0.000 1.091 157 I CA 1.670 62.972 61.300 0.003 0.000 1.368 157 I CB -0.424 37.536 38.000 -0.066 0.000 1.058 157 I HN 0.398 nan 8.210 nan 0.000 0.410 158 N N 1.338 120.237 118.700 0.332 0.000 2.166 158 N HA -0.192 4.558 4.740 0.017 0.000 0.186 158 N C 1.474 177.147 175.510 0.272 0.000 1.019 158 N CA 1.613 54.959 53.050 0.493 0.000 0.856 158 N CB -0.293 38.606 38.487 0.687 0.000 0.993 158 N HN 0.301 nan 8.380 nan 0.000 0.426 159 N N -0.821 117.997 118.700 0.197 0.000 2.205 159 N HA -0.108 4.642 4.740 0.017 0.000 0.186 159 N C 1.185 176.740 175.510 0.075 0.000 1.015 159 N CA 0.934 54.057 53.050 0.123 0.000 0.862 159 N CB -0.077 38.469 38.487 0.099 0.000 0.986 159 N HN 0.315 nan 8.380 nan 0.000 0.429 160 A N 0.790 123.640 122.820 0.049 0.000 2.132 160 A HA 0.171 4.502 4.320 0.017 0.000 0.213 160 A C 0.988 178.564 177.584 -0.014 0.000 1.154 160 A CA 0.077 52.115 52.037 0.002 0.000 0.753 160 A CB -0.135 18.846 19.000 -0.033 0.000 0.826 160 A HN 0.363 nan 8.150 nan 0.000 0.469 161 I N -3.129 117.442 120.570 0.002 0.000 3.067 161 I HA 0.672 4.853 4.170 0.017 0.000 0.312 161 I C 0.052 176.206 176.117 0.063 0.000 1.073 161 I CA -0.797 60.490 61.300 -0.022 0.000 1.016 161 I CB 2.088 39.997 38.000 -0.151 0.000 1.227 161 I HN 0.041 nan 8.210 nan 0.000 0.456 162 S N 1.702 117.433 115.700 0.051 0.000 2.645 162 S HA 0.270 4.750 4.470 0.017 0.000 0.266 162 S C 0.835 175.554 174.600 0.199 0.000 1.258 162 S CA -0.423 57.836 58.200 0.097 0.000 0.990 162 S CB 1.603 64.836 63.200 0.054 0.000 0.967 162 S HN 0.905 nan 8.310 nan 0.000 0.556 163 K N 0.387 120.899 120.400 0.188 0.000 2.057 163 K HA -0.146 4.185 4.320 0.017 0.000 0.207 163 K C 1.578 178.319 176.600 0.235 0.000 1.049 163 K CA 1.753 58.179 56.287 0.232 0.000 0.931 163 K CB -0.322 32.237 32.500 0.098 0.000 0.714 163 K HN 0.687 nan 8.250 nan 0.000 0.440 164 E N 0.268 120.550 120.200 0.136 0.000 2.204 164 E HA -0.105 4.255 4.350 0.017 0.000 0.194 164 E C 1.671 178.330 176.600 0.098 0.000 0.989 164 E CA 1.069 57.530 56.400 0.101 0.000 0.824 164 E CB -0.186 29.547 29.700 0.054 0.000 0.756 164 E HN 0.428 nan 8.360 nan 0.000 0.477 165 A N -0.214 122.652 122.820 0.076 0.000 2.019 165 A HA -0.156 4.174 4.320 0.017 0.000 0.219 165 A C 1.600 179.161 177.584 -0.039 0.000 1.164 165 A CA 0.902 52.928 52.037 -0.019 0.000 0.644 165 A CB -0.938 18.006 19.000 -0.092 0.000 0.805 165 A HN 0.389 nan 8.150 nan 0.000 0.449 166 W N 0.210 121.515 121.300 0.008 0.000 2.421 166 W HA -0.057 4.614 4.660 0.018 0.000 0.270 166 W C 2.109 178.634 176.519 0.011 0.000 1.233 166 W CA 1.421 58.775 57.345 0.016 0.000 1.226 166 W CB 0.019 29.497 29.460 0.030 0.000 1.121 166 W HN 0.252 nan 8.180 nan 0.000 0.579 167 K N 0.033 120.545 120.400 0.187 0.000 2.160 167 K HA -0.186 4.144 4.320 0.017 0.000 0.206 167 K C 1.240 177.878 176.600 0.063 0.000 1.047 167 K CA 1.438 57.793 56.287 0.113 0.000 0.930 167 K CB -0.393 32.149 32.500 0.070 0.000 0.720 167 K HN 0.307 nan 8.250 nan 0.000 0.450 168 N N -0.016 118.689 118.700 0.008 0.000 2.398 168 N HA 0.059 4.809 4.740 0.017 0.000 0.188 168 N C -0.246 175.238 175.510 -0.044 0.000 1.122 168 N CA 0.044 53.060 53.050 -0.057 0.000 0.866 168 N CB 0.394 38.814 38.487 -0.113 0.000 0.970 168 N HN 0.077 nan 8.380 nan 0.000 0.462 169 I N 1.589 122.167 120.570 0.013 0.000 2.392 169 I HA 0.325 4.506 4.170 0.017 0.000 0.295 169 I C -0.378 175.817 176.117 0.129 0.000 0.985 169 I CA -0.519 60.792 61.300 0.019 0.000 1.221 169 I CB 1.887 39.816 38.000 -0.118 0.000 1.366 169 I HN -0.178 nan 8.210 nan 0.000 0.467 170 I N 6.776 127.420 120.570 0.123 0.000 2.406 170 I HA 0.370 4.550 4.170 0.017 0.000 0.290 170 I C -0.503 175.672 176.117 0.096 0.000 0.999 170 I CA -0.596 60.778 61.300 0.123 0.000 1.124 170 I CB 1.753 39.831 38.000 0.129 0.000 1.289 170 I HN 0.318 nan 8.210 nan 0.000 0.441 171 L N 5.718 127.001 121.223 0.100 0.000 2.325 171 L HA 0.708 5.058 4.340 0.017 0.000 0.279 171 L C 0.109 177.003 176.870 0.040 0.000 1.054 171 L CA -0.519 54.367 54.840 0.076 0.000 0.804 171 L CB 1.634 43.753 42.059 0.099 0.000 1.200 171 L HN 0.636 nan 8.230 nan 0.000 0.436 172 A N 2.675 125.511 122.820 0.026 0.000 2.332 172 A HA 0.423 4.753 4.320 0.017 0.000 0.300 172 A C -1.423 176.172 177.584 0.018 0.000 1.153 172 A CA -0.396 51.652 52.037 0.018 0.000 0.764 172 A CB 0.652 19.647 19.000 -0.009 0.000 1.174 172 A HN 0.556 nan 8.150 nan 0.000 0.467 173 Y N 2.145 122.398 120.300 -0.078 0.000 2.365 173 Y HA 0.443 5.003 4.550 0.017 0.000 0.340 173 Y C -0.065 175.786 175.900 -0.081 0.000 1.016 173 Y CA -0.393 57.674 58.100 -0.055 0.000 1.196 173 Y CB 0.749 39.190 38.460 -0.033 0.000 1.167 173 Y HN 0.671 nan 8.280 nan 0.000 0.509 174 E N 8.973 128.727 120.200 -0.743 0.000 2.092 174 E HA 0.227 4.587 4.350 0.017 0.000 0.271 174 E C -2.540 173.483 176.600 -0.962 0.000 0.919 174 E CA -2.290 53.642 56.400 -0.781 0.000 0.760 174 E CB 1.069 30.466 29.700 -0.505 0.000 1.106 174 E HN 0.465 nan 8.360 nan 0.000 0.408 175 P HA 0.016 nan 4.420 nan 0.000 0.244 175 P C 0.928 177.808 177.300 -0.700 0.000 1.769 175 P CA -0.017 62.655 63.100 -0.713 0.000 1.102 175 P CB 0.425 31.758 31.700 -0.612 0.000 1.937 176 V N 2.396 122.114 119.914 -0.327 0.000 2.380 176 V HA -0.215 3.915 4.120 0.017 0.000 0.251 176 V C 2.310 178.319 176.094 -0.141 0.000 1.063 176 V CA 2.027 64.210 62.300 -0.196 0.000 1.055 176 V CB -1.418 30.369 31.823 -0.060 0.000 0.657 176 V HN 0.571 nan 8.190 nan 0.000 0.455 177 W N 0.728 122.015 121.300 -0.022 0.000 2.468 177 W HA 0.101 4.771 4.660 0.018 0.000 0.262 177 W C 1.482 178.010 176.519 0.014 0.000 1.241 177 W CA 0.992 58.342 57.345 0.008 0.000 1.232 177 W CB -0.645 28.836 29.460 0.035 0.000 1.124 177 W HN 0.353 nan 8.180 nan 0.000 0.597 178 A N 0.453 122.799 122.820 -0.791 0.000 2.571 178 A HA 0.370 4.700 4.320 0.017 0.000 0.274 178 A C 0.194 177.535 177.584 -0.406 0.000 1.196 178 A CA -0.431 51.192 52.037 -0.691 0.000 0.957 178 A CB -0.439 17.755 19.000 -1.342 0.000 1.150 178 A HN 0.154 nan 8.150 nan 0.000 0.539 179 I N 0.909 121.288 120.570 -0.317 0.000 2.282 179 I HA 0.387 4.568 4.170 0.017 0.000 0.290 179 I C 1.351 177.396 176.117 -0.121 0.000 1.090 179 I CA 0.367 61.541 61.300 -0.211 0.000 1.231 179 I CB 0.632 38.504 38.000 -0.213 0.000 1.434 179 I HN 0.401 nan 8.210 nan 0.000 0.487 180 G N 4.024 112.769 108.800 -0.093 0.000 2.155 180 G HA2 -0.351 3.619 3.960 0.017 0.000 0.257 180 G HA3 -0.351 3.619 3.960 0.017 0.000 0.257 180 G C 0.879 175.757 174.900 -0.037 0.000 0.983 180 G CA 0.854 45.921 45.100 -0.054 0.000 0.676 180 G HN 0.657 nan 8.290 nan 0.000 0.528 181 T N -3.351 111.179 114.554 -0.039 0.000 3.067 181 T HA 0.440 4.800 4.350 0.017 0.000 0.257 181 T C 2.314 177.022 174.700 0.013 0.000 1.105 181 T CA 1.714 63.812 62.100 -0.004 0.000 1.104 181 T CB 0.439 69.317 68.868 0.018 0.000 0.925 181 T HN 2.123 nan 8.240 nan 0.000 0.498 182 G N 1.018 109.821 108.800 0.005 0.000 2.218 182 G HA2 -0.159 3.812 3.960 0.017 0.000 0.216 182 G HA3 -0.159 3.812 3.960 0.017 0.000 0.216 182 G C -0.080 174.843 174.900 0.039 0.000 0.994 182 G CA -0.316 44.796 45.100 0.020 0.000 0.637 182 G HN 0.614 nan 8.290 nan 0.000 0.505 183 K N 1.222 121.653 120.400 0.052 0.000 2.156 183 K HA 0.577 4.907 4.320 0.017 0.000 0.271 183 K C -0.629 175.995 176.600 0.040 0.000 0.995 183 K CA -0.249 56.102 56.287 0.107 0.000 0.890 183 K CB 1.486 34.132 32.500 0.242 0.000 1.073 183 K HN 0.080 nan 8.250 nan 0.000 0.454 184 T N 1.505 116.108 114.554 0.081 0.000 2.758 184 T HA 0.316 4.677 4.350 0.017 0.000 0.285 184 T C -0.346 174.413 174.700 0.098 0.000 0.981 184 T CA -0.668 61.455 62.100 0.040 0.000 0.965 184 T CB 1.325 70.222 68.868 0.049 0.000 0.927 184 T HN 0.614 nan 8.240 nan 0.000 0.448 185 A N 3.683 126.504 122.820 0.002 0.000 2.302 185 A HA 0.555 4.885 4.320 0.017 0.000 0.295 185 A C 1.002 178.673 177.584 0.146 0.000 1.235 185 A CA -0.727 51.398 52.037 0.147 0.000 0.876 185 A CB -0.265 18.736 19.000 0.001 0.000 1.133 185 A HN 0.858 nan 8.150 nan 0.000 0.533 186 T N 1.143 115.803 114.554 0.177 0.000 2.828 186 T HA 0.366 4.726 4.350 0.017 0.000 0.290 186 T C -1.838 172.885 174.700 0.039 0.000 1.019 186 T CA -1.279 60.873 62.100 0.088 0.000 1.031 186 T CB 0.658 69.579 68.868 0.087 0.000 1.001 186 T HN 0.281 nan 8.240 nan 0.000 0.531 187 P HA -0.060 nan 4.420 nan 0.000 0.216 187 P C 1.047 178.328 177.300 -0.031 0.000 1.150 187 P CA 0.910 63.970 63.100 -0.067 0.000 0.837 187 P CB 0.022 31.694 31.700 -0.046 0.000 0.786 188 D N -0.886 119.521 120.400 0.012 0.000 2.117 188 D HA -0.155 4.495 4.640 0.017 0.000 0.197 188 D C 2.063 178.397 176.300 0.057 0.000 0.987 188 D CA 1.160 55.175 54.000 0.026 0.000 0.829 188 D CB -0.505 40.314 40.800 0.031 0.000 0.961 188 D HN 0.298 nan 8.370 nan 0.000 0.460 189 Q N 0.192 120.055 119.800 0.106 0.000 2.119 189 Q HA -0.043 4.308 4.340 0.017 0.000 0.201 189 Q C 2.186 178.324 176.000 0.229 0.000 0.972 189 Q CA 1.301 57.212 55.803 0.179 0.000 0.847 189 Q CB -0.065 28.855 28.738 0.302 0.000 0.903 189 Q HN 0.209 nan 8.270 nan 0.000 0.433 190 A N 0.951 123.884 122.820 0.189 0.000 1.873 190 A HA -0.263 4.067 4.320 0.017 0.000 0.215 190 A C 2.078 179.704 177.584 0.070 0.000 1.186 190 A CA 1.677 53.831 52.037 0.196 0.000 0.616 190 A CB -0.596 18.303 19.000 -0.168 0.000 0.823 190 A HN 0.267 nan 8.150 nan 0.000 0.442 191 Q N 0.132 119.912 119.800 -0.034 0.000 2.135 191 Q HA -0.222 4.129 4.340 0.017 0.000 0.204 191 Q C 1.807 177.852 176.000 0.074 0.000 0.981 191 Q CA 2.416 58.208 55.803 -0.018 0.000 0.856 191 Q CB -0.391 28.333 28.738 -0.022 0.000 0.902 191 Q HN 0.665 nan 8.270 nan 0.000 0.425 192 E N -0.937 119.308 120.200 0.075 0.000 2.058 192 E HA -0.126 4.234 4.350 0.017 0.000 0.194 192 E C 1.780 178.435 176.600 0.091 0.000 0.997 192 E CA 1.693 58.138 56.400 0.075 0.000 0.801 192 E CB -0.254 29.477 29.700 0.052 0.000 0.746 192 E HN 0.273 nan 8.360 nan 0.000 0.450 193 V N 0.160 120.114 119.914 0.067 0.000 2.453 193 V HA -0.212 3.918 4.120 0.017 0.000 0.247 193 V C 1.985 178.088 176.094 0.014 0.000 1.048 193 V CA 2.061 64.332 62.300 -0.048 0.000 1.049 193 V CB -0.738 30.817 31.823 -0.446 0.000 0.672 193 V HN 0.346 nan 8.190 nan 0.000 0.457 194 H N -0.020 119.011 119.070 -0.065 0.000 2.387 194 H HA -0.176 4.390 4.556 0.017 0.000 0.299 194 H C 2.340 177.683 175.328 0.025 0.000 1.090 194 H CA 2.053 58.103 56.048 0.003 0.000 1.332 194 H CB -0.191 29.606 29.762 0.058 0.000 1.386 194 H HN 0.462 nan 8.280 nan 0.000 0.516 195 Q N -0.683 119.218 119.800 0.169 0.000 2.084 195 Q HA -0.222 4.128 4.340 0.017 0.000 0.202 195 Q C 1.885 177.948 176.000 0.106 0.000 0.978 195 Q CA 1.589 57.461 55.803 0.114 0.000 0.844 195 Q CB -0.173 28.627 28.738 0.103 0.000 0.898 195 Q HN 0.607 nan 8.270 nan 0.000 0.426 196 Y N 0.500 120.814 120.300 0.023 0.000 2.314 196 Y HA -0.119 4.442 4.550 0.017 0.000 0.293 196 Y C 1.685 177.623 175.900 0.064 0.000 1.129 196 Y CA 1.210 59.330 58.100 0.034 0.000 1.201 196 Y CB -0.077 38.388 38.460 0.009 0.000 0.999 196 Y HN 0.108 nan 8.280 nan 0.000 0.541 197 I N -0.061 120.448 120.570 -0.103 0.000 2.226 197 I HA -0.310 3.871 4.170 0.017 0.000 0.245 197 I C 2.540 178.599 176.117 -0.097 0.000 1.100 197 I CA 1.619 62.830 61.300 -0.149 0.000 1.374 197 I CB -0.342 37.592 38.000 -0.110 0.000 1.057 197 I HN 0.096 nan 8.210 nan 0.000 0.413 198 R N 1.551 122.015 120.500 -0.061 0.000 2.081 198 R HA -0.199 4.152 4.340 0.017 0.000 0.235 198 R C 2.238 178.488 176.300 -0.084 0.000 1.131 198 R CA 1.694 57.767 56.100 -0.045 0.000 0.960 198 R CB -0.331 29.965 30.300 -0.007 0.000 0.856 198 R HN 0.213 nan 8.270 nan 0.000 0.436 199 K N -1.176 119.156 120.400 -0.113 0.000 2.057 199 K HA -0.202 4.128 4.320 0.017 0.000 0.207 199 K C 1.951 178.425 176.600 -0.210 0.000 1.049 199 K CA 1.632 57.837 56.287 -0.137 0.000 0.931 199 K CB -0.411 32.036 32.500 -0.088 0.000 0.714 199 K HN 0.328 nan 8.250 nan 0.000 0.440 200 W N 1.345 122.345 121.300 -0.500 0.000 2.355 200 W HA -0.180 4.490 4.660 0.017 0.000 0.309 200 W C 1.875 178.215 176.519 -0.298 0.000 1.206 200 W CA 1.775 58.854 57.345 -0.443 0.000 1.284 200 W CB -0.058 29.068 29.460 -0.556 0.000 1.145 200 W HN 0.002 nan 8.180 nan 0.000 0.502 201 M N -0.402 119.205 119.600 0.013 0.000 2.159 201 M HA -0.196 4.295 4.480 0.017 0.000 0.263 201 M C 1.871 177.970 176.300 -0.335 0.000 1.063 201 M CA 2.073 57.264 55.300 -0.180 0.000 1.110 201 M CB -0.950 31.553 32.600 -0.163 0.000 1.374 201 M HN -0.106 nan 8.290 nan 0.000 0.411 202 T N -0.099 114.305 114.554 -0.250 0.000 2.746 202 T HA -0.194 4.166 4.350 0.017 0.000 0.267 202 T C 1.673 176.215 174.700 -0.264 0.000 1.039 202 T CA 1.636 63.605 62.100 -0.219 0.000 1.142 202 T CB -0.221 68.557 68.868 -0.150 0.000 0.866 202 T HN 0.507 nan 8.240 nan 0.000 0.444 203 E N 0.638 120.640 120.200 -0.330 0.000 2.170 203 E HA -0.047 4.313 4.350 0.017 0.000 0.191 203 E C 1.571 177.909 176.600 -0.437 0.000 0.981 203 E CA 0.750 56.951 56.400 -0.332 0.000 0.830 203 E CB 0.030 29.545 29.700 -0.307 0.000 0.775 203 E HN 0.460 nan 8.360 nan 0.000 0.470 204 N N -0.674 117.601 118.700 -0.708 0.000 2.392 204 N HA 0.138 4.889 4.740 0.017 0.000 0.177 204 N C 1.016 176.212 175.510 -0.523 0.000 1.066 204 N CA 0.558 53.143 53.050 -0.774 0.000 0.895 204 N CB 0.615 38.163 38.487 -1.566 0.000 0.988 204 N HN 0.187 nan 8.380 nan 0.000 0.457 205 I N -2.075 118.217 120.570 -0.463 0.000 4.061 205 I HA 0.258 4.439 4.170 0.017 0.000 0.254 205 I C -0.144 175.825 176.117 -0.246 0.000 1.038 205 I CA -0.179 60.919 61.300 -0.336 0.000 1.945 205 I CB 0.327 38.054 38.000 -0.455 0.000 1.592 205 I HN -0.004 nan 8.210 nan 0.000 0.449 206 S N 0.185 115.740 115.700 -0.243 0.000 2.597 206 S HA 0.220 4.701 4.470 0.017 0.000 0.274 206 S C -0.084 174.423 174.600 -0.154 0.000 1.132 206 S CA -0.645 57.454 58.200 -0.169 0.000 0.835 206 S CB 1.448 64.574 63.200 -0.123 0.000 1.092 206 S HN 0.397 nan 8.310 nan 0.000 0.457 207 K N 0.595 120.926 120.400 -0.114 0.000 2.097 207 K HA -0.045 4.286 4.320 0.017 0.000 0.205 207 K C 1.157 177.712 176.600 -0.075 0.000 1.050 207 K CA 1.733 57.965 56.287 -0.092 0.000 0.938 207 K CB -0.426 32.032 32.500 -0.069 0.000 0.718 207 K HN 0.513 nan 8.250 nan 0.000 0.442 208 E N 1.416 121.577 120.200 -0.066 0.000 2.058 208 E HA -0.131 4.229 4.350 0.017 0.000 0.194 208 E C 2.127 178.699 176.600 -0.047 0.000 0.997 208 E CA 1.408 57.781 56.400 -0.044 0.000 0.801 208 E CB -0.401 29.279 29.700 -0.034 0.000 0.746 208 E HN 0.117 nan 8.360 nan 0.000 0.450 209 V N 0.907 120.773 119.914 -0.079 0.000 2.358 209 V HA -0.249 3.882 4.120 0.017 0.000 0.246 209 V C 2.193 178.222 176.094 -0.108 0.000 1.047 209 V CA 1.712 63.957 62.300 -0.093 0.000 1.035 209 V CB -0.878 30.831 31.823 -0.190 0.000 0.658 209 V HN 0.347 nan 8.190 nan 0.000 0.452 210 A N -0.211 122.525 122.820 -0.138 0.000 1.883 210 A HA -0.218 4.112 4.320 0.017 0.000 0.217 210 A C 2.189 179.745 177.584 -0.048 0.000 1.186 210 A CA 1.796 53.765 52.037 -0.114 0.000 0.624 210 A CB -0.411 18.517 19.000 -0.120 0.000 0.822 210 A HN 0.529 nan 8.150 nan 0.000 0.444 211 E N -0.250 119.929 120.200 -0.035 0.000 2.152 211 E HA -0.030 4.331 4.350 0.017 0.000 0.192 211 E C 2.192 178.801 176.600 0.014 0.000 0.983 211 E CA 1.102 57.498 56.400 -0.007 0.000 0.818 211 E CB -0.493 29.202 29.700 -0.009 0.000 0.758 211 E HN 0.595 nan 8.360 nan 0.000 0.467 212 A N 0.991 123.821 122.820 0.015 0.000 2.016 212 A HA -0.016 4.315 4.320 0.017 0.000 0.217 212 A C 1.353 178.976 177.584 0.064 0.000 1.162 212 A CA 0.595 52.655 52.037 0.039 0.000 0.662 212 A CB -0.275 18.750 19.000 0.041 0.000 0.812 212 A HN 0.079 nan 8.150 nan 0.000 0.450 213 T N 1.844 116.438 114.554 0.068 0.000 2.752 213 T HA 0.354 4.715 4.350 0.017 0.000 0.295 213 T C 0.098 174.852 174.700 0.089 0.000 0.923 213 T CA -0.116 62.051 62.100 0.112 0.000 1.112 213 T CB 0.347 69.301 68.868 0.143 0.000 0.884 213 T HN 0.282 nan 8.240 nan 0.000 0.525 214 R N 2.720 123.275 120.500 0.091 0.000 2.438 214 R HA 0.390 4.740 4.340 0.017 0.000 0.287 214 R C -0.083 176.254 176.300 0.061 0.000 1.077 214 R CA -0.031 56.106 56.100 0.063 0.000 1.034 214 R CB 0.205 30.528 30.300 0.039 0.000 0.993 214 R HN 0.606 nan 8.270 nan 0.000 0.459 215 I N 3.278 123.881 120.570 0.056 0.000 2.390 215 I HA 0.198 4.379 4.170 0.017 0.000 0.283 215 I C -0.038 176.139 176.117 0.101 0.000 1.016 215 I CA -0.543 60.779 61.300 0.037 0.000 1.151 215 I CB 1.436 39.421 38.000 -0.026 0.000 1.293 215 I HN 0.378 nan 8.210 nan 0.000 0.458 216 Q N 4.024 123.869 119.800 0.075 0.000 2.299 216 Q HA 0.249 4.599 4.340 0.017 0.000 0.246 216 Q C -1.032 175.184 176.000 0.360 0.000 0.935 216 Q CA -0.540 55.327 55.803 0.107 0.000 0.887 216 Q CB 1.896 30.651 28.738 0.029 0.000 1.223 216 Q HN 0.495 nan 8.270 nan 0.000 0.439 217 Y N 0.062 120.549 120.300 0.311 0.000 2.350 217 Y HA 0.431 4.992 4.550 0.017 0.000 0.340 217 Y C 0.520 176.611 175.900 0.317 0.000 1.006 217 Y CA -0.479 57.888 58.100 0.446 0.000 1.166 217 Y CB 0.986 39.681 38.460 0.392 0.000 1.168 217 Y HN 0.700 nan 8.280 nan 0.000 0.502 218 G N 4.186 112.737 108.800 -0.415 0.000 3.805 218 G HA2 0.349 4.319 3.960 0.017 0.000 0.290 218 G HA3 0.349 4.319 3.960 0.017 0.000 0.290 218 G C 0.428 174.956 174.900 -0.620 0.000 1.077 218 G CA 0.097 44.962 45.100 -0.392 0.000 0.852 218 G HN 1.012 nan 8.290 nan 0.000 0.531 219 G N 0.111 108.198 108.800 -1.188 0.000 2.531 219 G HA2 0.369 4.340 3.960 0.017 0.000 0.253 219 G HA3 0.369 4.340 3.960 0.017 0.000 0.253 219 G C 0.158 174.864 174.900 -0.324 0.000 1.439 219 G CA -0.185 44.473 45.100 -0.737 0.000 1.056 219 G HN 0.255 nan 8.290 nan 0.000 0.555 220 S N -0.881 114.739 115.700 -0.134 0.000 2.430 220 S HA 0.394 4.875 4.470 0.017 0.000 0.282 220 S C -0.262 174.350 174.600 0.020 0.000 1.186 220 S CA -0.548 57.620 58.200 -0.054 0.000 1.060 220 S CB -0.208 62.961 63.200 -0.052 0.000 0.966 220 S HN 0.392 nan 8.310 nan 0.000 0.501 221 V N 6.628 126.527 119.914 -0.025 0.000 2.495 221 V HA 0.581 4.712 4.120 0.017 0.000 0.298 221 V C -0.268 175.766 176.094 -0.100 0.000 1.031 221 V CA -0.887 61.353 62.300 -0.100 0.000 0.871 221 V CB 1.534 33.208 31.823 -0.248 0.000 0.988 221 V HN 1.011 nan 8.190 nan 0.000 0.432 222 N N 3.913 122.547 118.700 -0.111 0.000 2.853 222 N HA 0.586 5.336 4.740 0.017 0.000 0.258 222 N C -2.686 172.779 175.510 -0.074 0.000 1.444 222 N CA -1.784 51.225 53.050 -0.068 0.000 0.837 222 N CB 1.258 39.723 38.487 -0.038 0.000 1.489 222 N HN 0.080 nan 8.380 nan 0.000 0.529 223 P HA -0.089 nan 4.420 nan 0.000 0.218 223 P C 0.831 178.113 177.300 -0.030 0.000 1.148 223 P CA 2.133 65.214 63.100 -0.031 0.000 0.822 223 P CB -0.017 31.675 31.700 -0.013 0.000 0.784 224 A N 0.264 123.067 122.820 -0.027 0.000 2.014 224 A HA -0.143 4.188 4.320 0.017 0.000 0.218 224 A C 1.783 179.354 177.584 -0.022 0.000 1.163 224 A CA 1.775 53.800 52.037 -0.020 0.000 0.652 224 A CB -1.063 17.928 19.000 -0.015 0.000 0.808 224 A HN 0.319 nan 8.150 nan 0.000 0.449 225 N N -0.927 117.751 118.700 -0.037 0.000 2.184 225 N HA -0.052 4.699 4.740 0.017 0.000 0.206 225 N C 1.284 176.764 175.510 -0.050 0.000 1.151 225 N CA 0.860 53.889 53.050 -0.034 0.000 0.878 225 N CB -1.360 37.111 38.487 -0.027 0.000 1.014 225 N HN 0.516 nan 8.380 nan 0.000 0.512 226 C N -0.269 118.975 119.300 -0.094 0.000 2.425 226 C HA 0.111 4.581 4.460 0.017 0.000 0.277 226 C C 2.091 177.140 174.990 0.099 0.000 1.280 226 C CA 0.710 59.650 59.018 -0.129 0.000 1.744 226 C CB -1.579 26.018 27.740 -0.239 0.000 1.989 226 C HN 0.311 nan 8.230 nan 0.000 0.491 227 N N 1.493 120.229 118.700 0.060 0.000 2.084 227 N HA -0.099 4.651 4.740 0.017 0.000 0.190 227 N C 1.814 177.365 175.510 0.068 0.000 1.030 227 N CA 1.644 54.737 53.050 0.072 0.000 0.849 227 N CB -0.339 38.164 38.487 0.026 0.000 1.012 227 N HN 0.544 nan 8.380 nan 0.000 0.423 228 E N 0.348 120.572 120.200 0.041 0.000 2.204 228 E HA -0.084 4.276 4.350 0.017 0.000 0.195 228 E C 1.922 178.540 176.600 0.030 0.000 0.990 228 E CA 0.542 56.956 56.400 0.023 0.000 0.821 228 E CB -0.125 29.578 29.700 0.006 0.000 0.750 228 E HN 0.451 nan 8.360 nan 0.000 0.477 229 L N 0.035 121.305 121.223 0.078 0.000 2.095 229 L HA -0.014 4.337 4.340 0.017 0.000 0.204 229 L C 2.419 179.374 176.870 0.143 0.000 1.080 229 L CA 0.877 55.767 54.840 0.083 0.000 0.759 229 L CB -0.380 41.788 42.059 0.180 0.000 0.914 229 L HN 0.013 nan 8.230 nan 0.000 0.439 230 A N -0.026 122.966 122.820 0.286 0.000 2.070 230 A HA -0.201 4.129 4.320 0.017 0.000 0.220 230 A C 2.207 179.807 177.584 0.027 0.000 1.159 230 A CA 1.425 53.565 52.037 0.173 0.000 0.656 230 A CB -0.345 18.776 19.000 0.201 0.000 0.800 230 A HN 0.324 nan 8.150 nan 0.000 0.453 231 K N -0.072 120.340 120.400 0.020 0.000 2.365 231 K HA -0.022 4.309 4.320 0.017 0.000 0.199 231 K C 0.010 176.601 176.600 -0.014 0.000 1.045 231 K CA 0.414 56.695 56.287 -0.011 0.000 0.962 231 K CB 0.039 32.535 32.500 -0.007 0.000 0.759 231 K HN 0.176 nan 8.250 nan 0.000 0.469 232 K N 0.908 121.297 120.400 -0.019 0.000 2.412 232 K HA 0.063 4.393 4.320 0.017 0.000 0.281 232 K C 0.919 177.512 176.600 -0.012 0.000 1.027 232 K CA 0.071 56.340 56.287 -0.030 0.000 0.989 232 K CB 1.125 33.580 32.500 -0.075 0.000 0.935 232 K HN 0.011 nan 8.250 nan 0.000 0.475 233 A N 3.372 126.192 122.820 0.001 0.000 1.917 233 A HA -0.185 4.145 4.320 0.017 0.000 0.219 233 A C 1.020 178.628 177.584 0.041 0.000 1.182 233 A CA 1.738 53.786 52.037 0.018 0.000 0.633 233 A CB -0.047 18.964 19.000 0.019 0.000 0.819 233 A HN 0.709 nan 8.150 nan 0.000 0.448 234 D N -0.937 119.495 120.400 0.053 0.000 2.368 234 D HA 0.232 4.882 4.640 0.017 0.000 0.218 234 D C -0.202 176.214 176.300 0.193 0.000 1.112 234 D CA 0.080 54.151 54.000 0.118 0.000 0.834 234 D CB 0.216 41.108 40.800 0.153 0.000 0.953 234 D HN 0.394 nan 8.370 nan 0.000 0.505 235 I N 1.925 122.530 120.570 0.058 0.000 2.307 235 I HA 0.066 4.247 4.170 0.017 0.000 0.287 235 I C 0.353 176.499 176.117 0.048 0.000 1.054 235 I CA -0.255 61.053 61.300 0.012 0.000 1.218 235 I CB 1.012 38.897 38.000 -0.192 0.000 1.398 235 I HN -0.315 nan 8.210 nan 0.000 0.475 236 D N 5.457 125.887 120.400 0.050 0.000 2.325 236 D HA 0.280 4.930 4.640 0.017 0.000 0.225 236 D C 0.828 176.879 176.300 -0.417 0.000 1.096 236 D CA 0.324 54.327 54.000 0.006 0.000 0.844 236 D CB 1.014 41.836 40.800 0.036 0.000 0.925 236 D HN 0.761 nan 8.370 nan 0.000 0.513 237 G N -0.231 108.111 108.800 -0.763 0.000 2.345 237 G HA2 0.306 4.276 3.960 0.017 0.000 0.285 237 G HA3 0.306 4.276 3.960 0.017 0.000 0.285 237 G C -1.908 172.443 174.900 -0.915 0.000 1.297 237 G CA -1.022 43.264 45.100 -1.356 0.000 0.875 237 G HN -0.004 nan 8.290 nan 0.000 0.506 238 F N -0.954 118.861 119.950 -0.225 0.000 2.601 238 F HA 0.726 5.263 4.527 0.016 0.000 0.309 238 F C -0.459 175.339 175.800 -0.003 0.000 1.089 238 F CA -0.844 57.154 58.000 -0.004 0.000 0.940 238 F CB 2.332 41.371 39.000 0.065 0.000 1.273 238 F HN 0.452 nan 8.300 nan 0.000 0.450 239 L N 3.669 125.032 121.223 0.232 0.000 2.324 239 L HA 0.675 5.026 4.340 0.017 0.000 0.274 239 L C -1.174 175.779 176.870 0.139 0.000 1.012 239 L CA -0.522 54.401 54.840 0.138 0.000 0.859 239 L CB 0.829 42.925 42.059 0.061 0.000 1.224 239 L HN 0.365 nan 8.230 nan 0.000 0.429 240 V N 5.401 125.430 119.914 0.193 0.000 2.498 240 V HA 0.589 4.719 4.120 0.017 0.000 0.279 240 V C 1.041 177.199 176.094 0.107 0.000 1.048 240 V CA 0.260 62.657 62.300 0.163 0.000 0.967 240 V CB 0.691 32.691 31.823 0.295 0.000 0.988 240 V HN 0.852 nan 8.190 nan 0.000 0.473 241 G N 3.154 111.990 108.800 0.059 0.000 3.199 241 G HA2 0.297 4.267 3.960 0.017 0.000 0.184 241 G HA3 0.297 4.267 3.960 0.017 0.000 0.184 241 G C 1.394 176.306 174.900 0.020 0.000 1.974 241 G CA 0.439 45.562 45.100 0.037 0.000 0.885 241 G HN 0.901 nan 8.290 nan 0.000 0.575 242 G N 0.846 109.645 108.800 -0.002 0.000 2.505 242 G HA2 -0.037 3.933 3.960 0.017 0.000 0.220 242 G HA3 -0.037 3.933 3.960 0.017 0.000 0.220 242 G C 1.991 176.876 174.900 -0.024 0.000 1.145 242 G CA 1.970 47.057 45.100 -0.021 0.000 0.761 242 G HN 0.878 nan 8.290 nan 0.000 0.571 243 A N 1.023 123.845 122.820 0.004 0.000 2.070 243 A HA 0.024 4.355 4.320 0.017 0.000 0.220 243 A C 2.628 180.240 177.584 0.047 0.000 1.159 243 A CA 2.246 54.299 52.037 0.027 0.000 0.656 243 A CB -0.564 18.466 19.000 0.050 0.000 0.800 243 A HN 0.829 nan 8.150 nan 0.000 0.453 244 S N -0.348 115.361 115.700 0.014 0.000 2.515 244 S HA 0.041 4.522 4.470 0.017 0.000 0.231 244 S C 1.404 175.827 174.600 -0.296 0.000 0.987 244 S CA 0.923 59.021 58.200 -0.169 0.000 0.936 244 S CB -0.550 62.540 63.200 -0.183 0.000 0.766 244 S HN 0.481 nan 8.310 nan 0.000 0.528 245 L N 1.070 122.148 121.223 -0.243 0.000 2.599 245 L HA 0.288 4.639 4.340 0.017 0.000 0.230 245 L C 0.562 177.265 176.870 -0.278 0.000 1.141 245 L CA 0.265 54.879 54.840 -0.378 0.000 0.877 245 L CB -0.156 41.729 42.059 -0.291 0.000 1.009 245 L HN 0.320 nan 8.230 nan 0.000 0.447 246 D N -0.034 120.274 120.400 -0.154 0.000 2.471 246 D HA 0.277 4.927 4.640 0.017 0.000 0.245 246 D C 0.744 177.046 176.300 0.003 0.000 1.116 246 D CA -0.009 53.943 54.000 -0.080 0.000 0.853 246 D CB 2.226 43.002 40.800 -0.039 0.000 1.123 246 D HN -0.008 nan 8.370 nan 0.000 0.540 247 A N 3.736 126.554 122.820 -0.004 0.000 1.917 247 A HA -0.129 4.201 4.320 0.017 0.000 0.219 247 A C 2.047 179.704 177.584 0.120 0.000 1.182 247 A CA 2.116 54.205 52.037 0.087 0.000 0.633 247 A CB -0.390 18.636 19.000 0.045 0.000 0.819 247 A HN 0.636 nan 8.150 nan 0.000 0.448 248 A N -0.336 122.521 122.820 0.062 0.000 1.873 248 A HA -0.144 4.187 4.320 0.017 0.000 0.215 248 A C 2.128 179.751 177.584 0.066 0.000 1.186 248 A CA 1.752 53.820 52.037 0.052 0.000 0.616 248 A CB -0.418 18.596 19.000 0.023 0.000 0.823 248 A HN 0.544 nan 8.150 nan 0.000 0.442 249 K N -1.661 118.782 120.400 0.072 0.000 2.057 249 K HA -0.094 4.236 4.320 0.017 0.000 0.206 249 K C 1.804 178.486 176.600 0.138 0.000 1.050 249 K CA 1.440 57.772 56.287 0.076 0.000 0.935 249 K CB -0.328 32.207 32.500 0.059 0.000 0.715 249 K HN 0.445 nan 8.250 nan 0.000 0.439 250 F N 2.530 122.486 119.950 0.010 0.000 2.102 250 F HA -0.169 4.367 4.527 0.016 0.000 0.298 250 F C 2.257 178.090 175.800 0.056 0.000 1.105 250 F CA 1.499 59.522 58.000 0.039 0.000 1.239 250 F CB -0.086 38.949 39.000 0.057 0.000 0.991 250 F HN -0.154 nan 8.300 nan 0.000 0.474 251 K N -0.739 119.701 120.400 0.066 0.000 2.211 251 K HA -0.118 4.213 4.320 0.017 0.000 0.203 251 K C 1.869 178.448 176.600 -0.036 0.000 1.050 251 K CA 1.581 57.849 56.287 -0.032 0.000 0.945 251 K CB -0.185 32.337 32.500 0.037 0.000 0.732 251 K HN 0.235 nan 8.250 nan 0.000 0.451 252 T N 1.631 116.183 114.554 -0.003 0.000 2.708 252 T HA -0.122 4.238 4.350 0.017 0.000 0.266 252 T C 1.794 176.487 174.700 -0.012 0.000 1.037 252 T CA 1.494 63.592 62.100 -0.004 0.000 1.146 252 T CB -0.115 68.755 68.868 0.005 0.000 0.865 252 T HN 0.197 nan 8.240 nan 0.000 0.435 253 I N 0.450 121.000 120.570 -0.034 0.000 2.252 253 I HA -0.105 4.076 4.170 0.017 0.000 0.245 253 I C 2.236 178.386 176.117 0.055 0.000 1.102 253 I CA 1.172 62.459 61.300 -0.023 0.000 1.385 253 I CB -0.404 37.549 38.000 -0.078 0.000 1.064 253 I HN 0.212 nan 8.210 nan 0.000 0.414 254 I N 0.904 121.417 120.570 -0.095 0.000 2.208 254 I HA -0.305 3.875 4.170 0.017 0.000 0.245 254 I C 1.878 178.032 176.117 0.061 0.000 1.097 254 I CA 1.325 62.602 61.300 -0.037 0.000 1.363 254 I CB -0.503 37.385 38.000 -0.187 0.000 1.051 254 I HN 0.307 nan 8.210 nan 0.000 0.413 255 N N 0.639 119.346 118.700 0.012 0.000 2.571 255 N HA -0.082 4.668 4.740 0.017 0.000 0.189 255 N C 1.763 177.269 175.510 -0.006 0.000 1.154 255 N CA 1.126 54.176 53.050 0.001 0.000 0.907 255 N CB -0.123 38.359 38.487 -0.007 0.000 0.977 255 N HN 0.387 nan 8.380 nan 0.000 0.449 256 S N -0.708 115.021 115.700 0.047 0.000 2.603 256 S HA -0.018 4.462 4.470 0.017 0.000 0.229 256 S C 1.765 176.283 174.600 -0.136 0.000 0.972 256 S CA 0.047 58.270 58.200 0.039 0.000 0.935 256 S CB -0.298 63.018 63.200 0.193 0.000 0.769 256 S HN 0.077 nan 8.310 nan 0.000 0.536 257 V N 3.088 122.844 119.914 -0.263 0.000 3.026 257 V HA -0.119 4.012 4.120 0.017 0.000 0.265 257 V C 2.378 178.252 176.094 -0.367 0.000 1.121 257 V CA 1.748 63.651 62.300 -0.663 0.000 1.142 257 V CB -1.109 30.452 31.823 -0.437 0.000 0.730 257 V HN 0.827 nan 8.190 nan 0.000 0.503 258 S N -0.549 115.033 115.700 -0.196 0.000 2.469 258 S HA -0.125 4.356 4.470 0.017 0.000 0.238 258 S C 1.527 176.051 174.600 -0.128 0.000 0.998 258 S CA 1.134 59.258 58.200 -0.126 0.000 0.957 258 S CB -0.353 62.804 63.200 -0.073 0.000 0.764 258 S HN 0.718 nan 8.310 nan 0.000 0.514 259 E N 1.010 121.111 120.200 -0.165 0.000 2.481 259 E HA 0.134 4.494 4.350 0.017 0.000 0.195 259 E C 1.359 177.870 176.600 -0.148 0.000 1.047 259 E CA 0.395 56.719 56.400 -0.127 0.000 0.867 259 E CB 0.053 29.695 29.700 -0.097 0.000 0.858 259 E HN 0.529 nan 8.360 nan 0.000 0.513 260 K N 0.001 120.270 120.400 -0.218 0.000 2.253 260 K HA 0.143 4.473 4.320 0.017 0.000 0.225 260 K C 1.062 177.594 176.600 -0.114 0.000 1.037 260 K CA -0.427 55.752 56.287 -0.180 0.000 0.928 260 K CB -0.289 32.048 32.500 -0.273 0.000 1.057 260 K HN -0.063 nan 8.250 nan 0.000 0.462 261 L N 0.000 121.152 121.223 -0.118 0.000 2.949 261 L HA 0.000 4.350 4.340 0.017 0.000 0.249 261 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 261 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502