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 3bjd_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTRNFSLPQL QNLPIEEARI VADALAVHAT SRQIDSAASK LAALAEAGLK DATA SEQUENCE GDRQAYAAYQ QLLYVLSLSD DVATAQTRRW LARAIYRVEE RFXPAADLSR DATA SEQUENCE ALSEEDFQKR LEQEIAAQSR ERHPXSQYVF SGSASRAQLQ VFLRHQWFRT DATA SEQUENCE FRLYRDAADL LVNLTDVDEA AALARYLYGE LGEEDEKGSH PRLLAKLLEA DATA SEQUENCE IGLEADFQAV STXPEEIAYL NNRARAFRHA EVGWGLAVFY ITELVVXXNH DATA SEQUENCE EKLYRALLQA GLSEDQAEYY KVHISLVPPR AKREWQLIAR RIPDVQFQNA DATA SEQUENCE FLTSLSQHFR VERAYYDAIW EEXQSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.440 175.510 -0.117 0.000 1.280 2 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 2 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 3 T N 2.821 117.210 114.554 -0.274 0.000 2.800 3 T HA 0.000 4.419 4.350 0.114 0.000 0.283 3 T C 1.657 176.203 174.700 -0.257 0.000 0.999 3 T CA 0.450 62.285 62.100 -0.442 0.000 1.176 3 T CB 0.744 68.921 68.868 -1.150 0.000 0.973 3 T HN 0.396 nan 8.240 nan 0.000 0.519 4 R N 3.279 123.705 120.500 -0.122 0.000 2.152 4 R HA -0.113 4.296 4.340 0.114 0.000 0.232 4 R C 1.173 177.500 176.300 0.044 0.000 1.117 4 R CA 1.530 57.621 56.100 -0.015 0.000 0.981 4 R CB -0.273 30.036 30.300 0.014 0.000 0.870 4 R HN 0.608 nan 8.270 nan 0.000 0.451 5 N N -0.027 118.718 118.700 0.075 0.000 2.238 5 N HA 0.033 4.841 4.740 0.114 0.000 0.222 5 N C -0.871 174.832 175.510 0.322 0.000 1.133 5 N CA -0.337 52.809 53.050 0.159 0.000 0.854 5 N CB 0.088 38.687 38.487 0.185 0.000 1.041 5 N HN -0.018 nan 8.380 nan 0.000 0.510 6 F N 1.571 121.523 119.950 0.005 0.000 2.370 6 F HA 0.289 4.884 4.527 0.114 0.000 0.324 6 F C 2.185 177.974 175.800 -0.019 0.000 1.116 6 F CA -1.709 56.288 58.000 -0.006 0.000 1.123 6 F CB 1.431 40.432 39.000 0.002 0.000 1.238 6 F HN 0.054 nan 8.300 nan 0.000 0.536 7 S N 1.062 116.825 115.700 0.104 0.000 2.355 7 S HA -0.166 4.373 4.470 0.114 0.000 0.222 7 S C 1.859 176.490 174.600 0.052 0.000 1.031 7 S CA 1.045 59.266 58.200 0.034 0.000 0.993 7 S CB -0.564 62.621 63.200 -0.025 0.000 0.859 7 S HN 0.468 nan 8.310 nan 0.000 0.453 8 L N 2.574 123.838 121.223 0.068 0.000 2.056 8 L HA 0.123 4.531 4.340 0.114 0.000 0.207 8 L C -0.678 176.228 176.870 0.060 0.000 1.078 8 L CA 1.522 56.394 54.840 0.054 0.000 0.749 8 L CB -1.655 40.436 42.059 0.052 0.000 0.901 8 L HN 0.249 nan 8.230 nan 0.000 0.433 9 P HA -0.181 nan 4.420 nan 0.000 0.216 9 P C 1.569 178.899 177.300 0.048 0.000 1.150 9 P CA 1.282 64.417 63.100 0.059 0.000 0.837 9 P CB -0.009 31.727 31.700 0.059 0.000 0.786 10 Q N -0.814 119.019 119.800 0.054 0.000 2.079 10 Q HA -0.077 4.331 4.340 0.114 0.000 0.200 10 Q C 2.192 178.212 176.000 0.032 0.000 0.974 10 Q CA 1.109 56.936 55.803 0.039 0.000 0.840 10 Q CB -0.651 28.102 28.738 0.025 0.000 0.898 10 Q HN 0.287 nan 8.270 nan 0.000 0.430 11 L N 0.485 121.725 121.223 0.029 0.000 2.093 11 L HA -0.205 4.204 4.340 0.114 0.000 0.208 11 L C 2.294 179.178 176.870 0.024 0.000 1.085 11 L CA 1.097 55.951 54.840 0.023 0.000 0.755 11 L CB -0.314 41.756 42.059 0.018 0.000 0.904 11 L HN 0.249 nan 8.230 nan 0.000 0.435 12 Q N -0.374 119.442 119.800 0.026 0.000 2.364 12 Q HA -0.139 4.269 4.340 0.114 0.000 0.209 12 Q C 1.492 177.506 176.000 0.023 0.000 0.977 12 Q CA 0.763 56.580 55.803 0.024 0.000 0.885 12 Q CB -0.067 28.686 28.738 0.024 0.000 0.941 12 Q HN 0.452 nan 8.270 nan 0.000 0.464 13 N N -0.043 118.672 118.700 0.026 0.000 2.412 13 N HA 0.067 4.876 4.740 0.114 0.000 0.184 13 N C -0.422 175.104 175.510 0.025 0.000 1.101 13 N CA 0.345 53.411 53.050 0.026 0.000 0.881 13 N CB 0.469 38.975 38.487 0.031 0.000 0.969 13 N HN 0.175 nan 8.380 nan 0.000 0.459 14 L N 2.352 123.590 121.223 0.024 0.000 2.262 14 L HA 0.346 4.755 4.340 0.114 0.000 0.288 14 L C -1.673 175.208 176.870 0.019 0.000 1.035 14 L CA -1.443 53.410 54.840 0.022 0.000 0.820 14 L CB 1.693 43.765 42.059 0.022 0.000 1.204 14 L HN -0.207 nan 8.230 nan 0.000 0.424 15 P HA 0.101 nan 4.420 nan 0.000 0.253 15 P C -0.213 177.096 177.300 0.016 0.000 1.508 15 P CA 0.124 63.233 63.100 0.016 0.000 0.883 15 P CB -0.426 31.284 31.700 0.015 0.000 1.519 16 I N -4.202 116.378 120.570 0.017 0.000 2.498 16 I HA 0.457 4.696 4.170 0.114 0.000 0.301 16 I C 1.627 177.753 176.117 0.016 0.000 0.984 16 I CA -1.065 60.245 61.300 0.017 0.000 1.204 16 I CB 1.395 39.406 38.000 0.019 0.000 1.362 16 I HN -0.363 nan 8.210 nan 0.000 0.471 17 E N 2.678 122.887 120.200 0.015 0.000 2.130 17 E HA -0.240 4.179 4.350 0.114 0.000 0.196 17 E C 1.597 178.205 176.600 0.014 0.000 0.998 17 E CA 1.854 58.263 56.400 0.014 0.000 0.806 17 E CB 0.010 29.718 29.700 0.013 0.000 0.738 17 E HN 0.798 nan 8.360 nan 0.000 0.459 18 E N -0.349 119.860 120.200 0.015 0.000 2.204 18 E HA -0.116 4.303 4.350 0.114 0.000 0.195 18 E C 1.805 178.413 176.600 0.014 0.000 0.990 18 E CA 1.160 57.569 56.400 0.015 0.000 0.821 18 E CB -0.347 29.364 29.700 0.018 0.000 0.750 18 E HN 0.402 nan 8.360 nan 0.000 0.477 19 A N 1.113 123.942 122.820 0.015 0.000 1.930 19 A HA -0.177 4.211 4.320 0.114 0.000 0.217 19 A C 1.912 179.504 177.584 0.013 0.000 1.175 19 A CA 1.181 53.227 52.037 0.014 0.000 0.627 19 A CB -0.235 18.774 19.000 0.016 0.000 0.815 19 A HN 0.060 nan 8.150 nan 0.000 0.443 20 R N -0.189 120.319 120.500 0.013 0.000 2.075 20 R HA -0.024 4.385 4.340 0.114 0.000 0.232 20 R C 1.953 178.260 176.300 0.012 0.000 1.126 20 R CA 1.464 57.571 56.100 0.013 0.000 0.963 20 R CB -0.901 29.407 30.300 0.013 0.000 0.858 20 R HN 0.582 nan 8.270 nan 0.000 0.435 21 I N 0.877 121.454 120.570 0.012 0.000 2.252 21 I HA -0.217 4.021 4.170 0.114 0.000 0.245 21 I C 2.420 178.544 176.117 0.012 0.000 1.102 21 I CA 0.981 62.288 61.300 0.012 0.000 1.385 21 I CB -0.249 37.758 38.000 0.012 0.000 1.064 21 I HN -0.134 nan 8.210 nan 0.000 0.414 22 V N 0.893 120.813 119.914 0.011 0.000 2.358 22 V HA -0.278 3.911 4.120 0.114 0.000 0.246 22 V C 2.711 178.809 176.094 0.005 0.000 1.047 22 V CA 1.910 64.215 62.300 0.009 0.000 1.035 22 V CB -1.025 30.802 31.823 0.007 0.000 0.658 22 V HN 0.488 nan 8.190 nan 0.000 0.452 23 A N 0.117 122.941 122.820 0.006 0.000 1.883 23 A HA -0.286 4.103 4.320 0.114 0.000 0.217 23 A C 1.986 179.571 177.584 0.002 0.000 1.186 23 A CA 2.185 54.224 52.037 0.004 0.000 0.624 23 A CB -0.765 18.241 19.000 0.009 0.000 0.822 23 A HN 0.528 nan 8.150 nan 0.000 0.444 24 D N 0.071 120.474 120.400 0.005 0.000 2.133 24 D HA -0.115 4.594 4.640 0.114 0.000 0.195 24 D C 2.120 178.421 176.300 0.001 0.000 0.997 24 D CA 1.692 55.696 54.000 0.006 0.000 0.840 24 D CB -0.451 40.355 40.800 0.010 0.000 0.947 24 D HN 0.456 nan 8.370 nan 0.000 0.452 25 A N 0.088 122.910 122.820 0.003 0.000 2.067 25 A HA -0.040 4.349 4.320 0.114 0.000 0.219 25 A C 2.146 179.722 177.584 -0.014 0.000 1.158 25 A CA 0.638 52.676 52.037 0.001 0.000 0.661 25 A CB -0.434 18.576 19.000 0.017 0.000 0.801 25 A HN 0.245 nan 8.150 nan 0.000 0.452 26 L N -0.694 120.519 121.223 -0.017 0.000 2.592 26 L HA 0.197 4.606 4.340 0.114 0.000 0.227 26 L C 1.344 178.184 176.870 -0.049 0.000 1.127 26 L CA -0.112 54.708 54.840 -0.034 0.000 0.884 26 L CB -0.474 41.567 42.059 -0.030 0.000 1.065 26 L HN 0.369 nan 8.230 nan 0.000 0.457 27 A N 0.159 122.954 122.820 -0.041 0.000 2.425 27 A HA 0.111 4.500 4.320 0.114 0.000 0.242 27 A C 1.375 178.896 177.584 -0.104 0.000 1.077 27 A CA 0.086 52.088 52.037 -0.058 0.000 0.781 27 A CB 0.761 19.744 19.000 -0.027 0.000 1.020 27 A HN -0.012 nan 8.150 nan 0.000 0.494 28 V N 1.932 121.733 119.914 -0.188 0.000 2.324 28 V HA -0.201 3.988 4.120 0.114 0.000 0.250 28 V C 1.463 177.356 176.094 -0.335 0.000 1.060 28 V CA 2.479 64.587 62.300 -0.320 0.000 1.042 28 V CB -0.840 30.698 31.823 -0.475 0.000 0.650 28 V HN 0.866 nan 8.190 nan 0.000 0.450 29 H N -0.009 119.046 119.070 -0.026 0.000 2.507 29 H HA 0.520 5.145 4.556 0.115 0.000 0.294 29 H C 0.858 176.169 175.328 -0.028 0.000 1.064 29 H CA 0.113 56.145 56.048 -0.027 0.000 1.138 29 H CB -0.732 29.017 29.762 -0.020 0.000 1.515 29 H HN 0.547 nan 8.280 nan 0.000 0.547 30 A N 1.903 124.742 122.820 0.031 0.000 2.587 30 A HA 0.153 4.542 4.320 0.114 0.000 0.233 30 A C 1.150 178.738 177.584 0.006 0.000 1.049 30 A CA 0.438 52.481 52.037 0.010 0.000 0.754 30 A CB -0.040 18.949 19.000 -0.018 0.000 0.977 30 A HN 0.436 nan 8.150 nan 0.000 0.509 31 T N -0.264 114.293 114.554 0.004 0.000 2.902 31 T HA 0.397 4.815 4.350 0.114 0.000 0.280 31 T C 1.280 175.970 174.700 -0.017 0.000 0.992 31 T CA 0.122 62.219 62.100 -0.005 0.000 1.015 31 T CB 1.392 70.260 68.868 0.001 0.000 1.044 31 T HN 0.694 nan 8.240 nan 0.000 0.520 32 S N -0.340 115.345 115.700 -0.024 0.000 2.382 32 S HA -0.141 4.398 4.470 0.114 0.000 0.228 32 S C 2.110 176.714 174.600 0.006 0.000 1.027 32 S CA 1.256 59.443 58.200 -0.023 0.000 0.991 32 S CB -0.676 62.508 63.200 -0.027 0.000 0.823 32 S HN 0.760 nan 8.310 nan 0.000 0.469 33 R N 0.434 120.938 120.500 0.007 0.000 2.083 33 R HA -0.144 4.265 4.340 0.114 0.000 0.237 33 R C 2.429 178.741 176.300 0.019 0.000 1.137 33 R CA 2.033 58.142 56.100 0.015 0.000 0.951 33 R CB -0.328 29.978 30.300 0.010 0.000 0.851 33 R HN 0.538 nan 8.270 nan 0.000 0.434 34 Q N -0.064 119.745 119.800 0.014 0.000 2.079 34 Q HA -0.109 4.300 4.340 0.114 0.000 0.200 34 Q C 2.235 178.250 176.000 0.025 0.000 0.974 34 Q CA 1.607 57.420 55.803 0.017 0.000 0.840 34 Q CB -0.031 28.713 28.738 0.011 0.000 0.898 34 Q HN 0.432 nan 8.270 nan 0.000 0.430 35 I N 0.935 121.521 120.570 0.026 0.000 2.179 35 I HA -0.287 3.952 4.170 0.114 0.000 0.242 35 I C 1.934 178.111 176.117 0.099 0.000 1.088 35 I CA 1.122 62.456 61.300 0.056 0.000 1.357 35 I CB -0.353 37.659 38.000 0.020 0.000 1.051 35 I HN 0.202 nan 8.210 nan 0.000 0.409 36 D N 0.320 120.774 120.400 0.090 0.000 2.116 36 D HA -0.210 4.499 4.640 0.114 0.000 0.193 36 D C 2.296 178.629 176.300 0.055 0.000 0.998 36 D CA 1.874 55.929 54.000 0.091 0.000 0.836 36 D CB 0.016 40.857 40.800 0.069 0.000 0.951 36 D HN 0.214 nan 8.370 nan 0.000 0.449 37 S N 0.108 115.831 115.700 0.040 0.000 2.370 37 S HA -0.166 4.372 4.470 0.114 0.000 0.226 37 S C 2.060 176.674 174.600 0.023 0.000 1.033 37 S CA 1.603 59.818 58.200 0.026 0.000 1.011 37 S CB -0.081 63.132 63.200 0.020 0.000 0.852 37 S HN 0.293 nan 8.310 nan 0.000 0.457 38 A N 1.418 124.256 122.820 0.029 0.000 1.877 38 A HA 0.180 4.568 4.320 0.114 0.000 0.216 38 A C 2.488 180.081 177.584 0.015 0.000 1.186 38 A CA 1.940 53.991 52.037 0.023 0.000 0.620 38 A CB -1.476 17.542 19.000 0.030 0.000 0.822 38 A HN 0.758 nan 8.150 nan 0.000 0.443 39 A N -0.797 122.041 122.820 0.029 0.000 1.883 39 A HA -0.162 4.226 4.320 0.114 0.000 0.217 39 A C 2.511 180.079 177.584 -0.026 0.000 1.186 39 A CA 2.378 54.412 52.037 -0.005 0.000 0.624 39 A CB -1.152 17.854 19.000 0.009 0.000 0.822 39 A HN 0.562 nan 8.150 nan 0.000 0.444 40 S N -0.694 115.001 115.700 -0.007 0.000 2.359 40 S HA -0.198 4.341 4.470 0.114 0.000 0.224 40 S C 2.086 176.676 174.600 -0.017 0.000 1.035 40 S CA 1.903 60.095 58.200 -0.012 0.000 1.018 40 S CB -0.301 62.899 63.200 0.001 0.000 0.876 40 S HN 0.593 nan 8.310 nan 0.000 0.448 41 K N 0.321 120.715 120.400 -0.009 0.000 2.103 41 K HA 0.059 4.448 4.320 0.114 0.000 0.204 41 K C 2.132 178.721 176.600 -0.017 0.000 1.052 41 K CA 1.061 57.343 56.287 -0.008 0.000 0.945 41 K CB -0.314 32.187 32.500 0.002 0.000 0.722 41 K HN 0.370 nan 8.250 nan 0.000 0.443 42 L N 0.570 121.779 121.223 -0.023 0.000 2.042 42 L HA -0.218 4.191 4.340 0.114 0.000 0.210 42 L C 2.577 179.402 176.870 -0.076 0.000 1.076 42 L CA 1.310 56.129 54.840 -0.035 0.000 0.749 42 L CB -0.576 41.459 42.059 -0.040 0.000 0.893 42 L HN 0.193 nan 8.230 nan 0.000 0.432 43 A N -0.116 122.657 122.820 -0.080 0.000 1.902 43 A HA -0.149 4.240 4.320 0.114 0.000 0.217 43 A C 2.538 180.068 177.584 -0.090 0.000 1.181 43 A CA 1.657 53.636 52.037 -0.098 0.000 0.623 43 A CB -0.730 18.225 19.000 -0.075 0.000 0.818 43 A HN 0.397 nan 8.150 nan 0.000 0.443 44 A N -0.600 122.187 122.820 -0.055 0.000 1.902 44 A HA -0.060 4.329 4.320 0.114 0.000 0.217 44 A C 2.136 179.687 177.584 -0.055 0.000 1.181 44 A CA 1.751 53.764 52.037 -0.039 0.000 0.623 44 A CB -0.610 18.380 19.000 -0.017 0.000 0.818 44 A HN 0.572 nan 8.150 nan 0.000 0.443 45 L N -0.350 120.839 121.223 -0.057 0.000 2.017 45 L HA -0.078 4.330 4.340 0.114 0.000 0.208 45 L C 2.781 179.572 176.870 -0.133 0.000 1.073 45 L CA 2.105 56.921 54.840 -0.040 0.000 0.745 45 L CB -0.711 41.355 42.059 0.013 0.000 0.894 45 L HN 0.361 nan 8.230 nan 0.000 0.432 46 A N -0.818 121.803 122.820 -0.333 0.000 1.877 46 A HA -0.289 4.099 4.320 0.114 0.000 0.216 46 A C 2.270 179.539 177.584 -0.524 0.000 1.186 46 A CA 1.857 53.380 52.037 -0.857 0.000 0.620 46 A CB -0.773 17.672 19.000 -0.925 0.000 0.822 46 A HN 0.579 nan 8.150 nan 0.000 0.443 47 E N -0.030 120.010 120.200 -0.267 0.000 2.038 47 E HA -0.137 4.282 4.350 0.114 0.000 0.195 47 E C 2.083 178.616 176.600 -0.111 0.000 1.000 47 E CA 1.630 57.956 56.400 -0.125 0.000 0.803 47 E CB -0.392 29.321 29.700 0.022 0.000 0.750 47 E HN 0.496 nan 8.360 nan 0.000 0.448 48 A N 0.421 123.203 122.820 -0.063 0.000 1.908 48 A HA -0.139 4.249 4.320 0.114 0.000 0.218 48 A C 2.446 180.026 177.584 -0.008 0.000 1.181 48 A CA 1.995 54.023 52.037 -0.015 0.000 0.627 48 A CB -1.429 17.574 19.000 0.005 0.000 0.818 48 A HN 0.477 nan 8.150 nan 0.000 0.445 49 G N -0.396 108.403 108.800 -0.002 0.000 2.404 49 G HA2 -0.104 3.925 3.960 0.114 0.000 0.215 49 G HA3 -0.104 3.925 3.960 0.114 0.000 0.215 49 G C 1.510 176.473 174.900 0.106 0.000 1.174 49 G CA 0.955 46.147 45.100 0.155 0.000 0.780 49 G HN 0.437 nan 8.290 nan 0.000 0.537 50 L N -0.069 121.061 121.223 -0.154 0.000 2.275 50 L HA 0.044 4.452 4.340 0.114 0.000 0.215 50 L C 2.731 179.391 176.870 -0.350 0.000 1.119 50 L CA 0.744 55.332 54.840 -0.421 0.000 0.790 50 L CB -0.130 41.187 42.059 -1.237 0.000 0.919 50 L HN 0.150 nan 8.230 nan 0.000 0.443 51 K N -0.239 120.052 120.400 -0.182 0.000 2.365 51 K HA 0.020 4.409 4.320 0.114 0.000 0.199 51 K C 1.340 177.952 176.600 0.019 0.000 1.045 51 K CA 0.846 57.151 56.287 0.030 0.000 0.962 51 K CB 0.163 32.715 32.500 0.086 0.000 0.759 51 K HN 0.453 nan 8.250 nan 0.000 0.469 52 G N 1.329 110.123 108.800 -0.010 0.000 2.425 52 G HA2 -0.179 3.850 3.960 0.114 0.000 0.177 52 G HA3 -0.179 3.850 3.960 0.114 0.000 0.177 52 G C -0.508 174.392 174.900 0.001 0.000 0.999 52 G CA -0.328 44.762 45.100 -0.016 0.000 0.723 52 G HN 0.269 nan 8.290 nan 0.000 0.491 53 D N 1.223 121.640 120.400 0.029 0.000 2.346 53 D HA 0.232 4.940 4.640 0.114 0.000 0.267 53 D C 1.752 178.101 176.300 0.081 0.000 1.320 53 D CA -0.203 53.824 54.000 0.046 0.000 0.951 53 D CB 0.381 41.210 40.800 0.048 0.000 1.079 53 D HN 0.439 nan 8.370 nan 0.000 0.509 54 R N 2.344 122.877 120.500 0.055 0.000 2.096 54 R HA -0.139 4.269 4.340 0.114 0.000 0.235 54 R C 1.819 178.188 176.300 0.116 0.000 1.127 54 R CA 0.921 57.064 56.100 0.072 0.000 0.968 54 R CB 0.084 30.399 30.300 0.024 0.000 0.861 54 R HN 0.519 nan 8.270 nan 0.000 0.440 55 Q N 0.227 120.076 119.800 0.081 0.000 2.079 55 Q HA -0.037 4.371 4.340 0.114 0.000 0.200 55 Q C 2.163 178.217 176.000 0.089 0.000 0.974 55 Q CA 1.651 57.497 55.803 0.072 0.000 0.840 55 Q CB -0.279 28.487 28.738 0.047 0.000 0.898 55 Q HN 0.335 nan 8.270 nan 0.000 0.430 56 A N -0.066 122.817 122.820 0.105 0.000 1.930 56 A HA -0.190 4.199 4.320 0.114 0.000 0.217 56 A C 1.996 179.700 177.584 0.201 0.000 1.175 56 A CA 1.232 53.341 52.037 0.119 0.000 0.627 56 A CB -0.777 18.278 19.000 0.092 0.000 0.815 56 A HN 0.418 nan 8.150 nan 0.000 0.443 57 Y N 0.519 120.884 120.300 0.108 0.000 2.163 57 Y HA -0.047 4.571 4.550 0.114 0.000 0.288 57 Y C 2.601 178.492 175.900 -0.015 0.000 1.136 57 Y CA 1.370 59.564 58.100 0.156 0.000 1.147 57 Y CB -0.385 38.121 38.460 0.076 0.000 0.987 57 Y HN 0.296 nan 8.280 nan 0.000 0.509 58 A N 0.497 123.365 122.820 0.080 0.000 1.930 58 A HA -0.090 4.299 4.320 0.114 0.000 0.217 58 A C 2.377 179.881 177.584 -0.133 0.000 1.175 58 A CA 1.717 53.721 52.037 -0.054 0.000 0.627 58 A CB -1.444 17.580 19.000 0.041 0.000 0.815 58 A HN 0.611 nan 8.150 nan 0.000 0.443 59 A N -0.536 122.257 122.820 -0.044 0.000 1.877 59 A HA -0.076 4.313 4.320 0.114 0.000 0.216 59 A C 2.179 179.740 177.584 -0.038 0.000 1.186 59 A CA 1.711 53.735 52.037 -0.021 0.000 0.620 59 A CB -0.966 18.052 19.000 0.029 0.000 0.822 59 A HN 1.045 nan 8.150 nan 0.000 0.443 60 Y N -0.174 120.053 120.300 -0.122 0.000 2.242 60 Y HA -0.133 4.486 4.550 0.114 0.000 0.291 60 Y C 2.165 177.963 175.900 -0.171 0.000 1.137 60 Y CA 1.686 59.703 58.100 -0.139 0.000 1.181 60 Y CB -0.442 37.927 38.460 -0.151 0.000 0.989 60 Y HN 0.275 nan 8.280 nan 0.000 0.527 61 Q N 0.745 119.944 119.800 -1.003 0.000 2.079 61 Q HA -0.186 4.222 4.340 0.114 0.000 0.200 61 Q C 2.223 178.017 176.000 -0.342 0.000 0.974 61 Q CA 1.825 57.101 55.803 -0.879 0.000 0.840 61 Q CB -0.261 27.911 28.738 -0.943 0.000 0.898 61 Q HN 0.731 nan 8.270 nan 0.000 0.430 62 Q N 0.203 119.873 119.800 -0.216 0.000 2.050 62 Q HA -0.097 4.311 4.340 0.114 0.000 0.202 62 Q C 2.314 178.327 176.000 0.022 0.000 0.980 62 Q CA 0.944 56.723 55.803 -0.039 0.000 0.840 62 Q CB -0.060 28.664 28.738 -0.023 0.000 0.898 62 Q HN 0.317 nan 8.270 nan 0.000 0.424 63 L N 0.148 121.363 121.223 -0.014 0.000 2.046 63 L HA -0.209 4.200 4.340 0.114 0.000 0.208 63 L C 2.380 179.258 176.870 0.014 0.000 1.077 63 L CA 0.537 55.383 54.840 0.010 0.000 0.747 63 L CB -0.408 41.662 42.059 0.017 0.000 0.896 63 L HN 0.273 nan 8.230 nan 0.000 0.432 64 L N -1.133 120.093 121.223 0.005 0.000 2.079 64 L HA -0.275 4.134 4.340 0.114 0.000 0.210 64 L C 2.446 179.367 176.870 0.084 0.000 1.081 64 L CA 1.758 56.610 54.840 0.020 0.000 0.752 64 L CB -0.734 41.342 42.059 0.028 0.000 0.896 64 L HN 0.188 nan 8.230 nan 0.000 0.433 65 Y N -0.656 119.606 120.300 -0.063 0.000 2.181 65 Y HA -0.181 4.437 4.550 0.114 0.000 0.288 65 Y C 2.342 178.244 175.900 0.002 0.000 1.146 65 Y CA 1.832 59.913 58.100 -0.030 0.000 1.164 65 Y CB -0.689 37.739 38.460 -0.052 0.000 0.982 65 Y HN 0.031 nan 8.280 nan 0.000 0.515 66 V N 0.330 120.230 119.914 -0.023 0.000 2.295 66 V HA -0.330 3.858 4.120 0.114 0.000 0.246 66 V C 2.570 178.626 176.094 -0.063 0.000 1.049 66 V CA 2.087 64.332 62.300 -0.092 0.000 1.024 66 V CB -0.916 30.889 31.823 -0.031 0.000 0.648 66 V HN 0.389 nan 8.190 nan 0.000 0.447 67 L N 0.787 121.992 121.223 -0.030 0.000 2.017 67 L HA -0.156 4.253 4.340 0.114 0.000 0.208 67 L C 2.617 179.468 176.870 -0.032 0.000 1.073 67 L CA 2.056 56.874 54.840 -0.037 0.000 0.745 67 L CB -0.610 41.419 42.059 -0.051 0.000 0.894 67 L HN 0.562 nan 8.230 nan 0.000 0.432 68 S N -1.304 114.395 115.700 -0.002 0.000 2.478 68 S HA 0.075 4.613 4.470 0.114 0.000 0.222 68 S C 1.426 176.037 174.600 0.019 0.000 1.008 68 S CA 0.217 58.439 58.200 0.037 0.000 0.928 68 S CB 0.082 63.359 63.200 0.128 0.000 0.781 68 S HN 0.382 nan 8.310 nan 0.000 0.518 69 L N 1.156 122.364 121.223 -0.026 0.000 3.298 69 L HA 0.382 4.791 4.340 0.114 0.000 0.296 69 L C 0.039 176.853 176.870 -0.094 0.000 1.237 69 L CA -0.305 54.504 54.840 -0.052 0.000 1.038 69 L CB 0.716 42.773 42.059 -0.003 0.000 1.423 69 L HN 0.075 nan 8.230 nan 0.000 0.605 70 S N 0.106 115.752 115.700 -0.091 0.000 2.584 70 S HA 0.044 4.583 4.470 0.114 0.000 0.270 70 S C 0.455 175.031 174.600 -0.039 0.000 1.346 70 S CA -0.096 58.074 58.200 -0.049 0.000 1.018 70 S CB 0.957 64.124 63.200 -0.055 0.000 0.899 70 S HN 0.154 nan 8.310 nan 0.000 0.542 71 D N 0.485 120.897 120.400 0.020 0.000 2.395 71 D HA 0.076 4.784 4.640 0.114 0.000 0.213 71 D C -0.411 175.698 176.300 -0.318 0.000 1.110 71 D CA -0.047 53.953 54.000 0.000 0.000 0.835 71 D CB 0.114 41.048 40.800 0.222 0.000 0.965 71 D HN 0.534 nan 8.370 nan 0.000 0.505 72 D N 0.651 120.626 120.400 -0.709 0.000 2.393 72 D HA -0.004 4.704 4.640 0.114 0.000 0.232 72 D C 1.363 177.398 176.300 -0.441 0.000 1.192 72 D CA -0.406 52.965 54.000 -1.049 0.000 0.882 72 D CB 1.900 41.877 40.800 -1.372 0.000 1.038 72 D HN -0.169 nan 8.370 nan 0.000 0.499 73 V N 2.977 122.712 119.914 -0.298 0.000 2.490 73 V HA -0.277 3.912 4.120 0.114 0.000 0.250 73 V C 2.714 178.723 176.094 -0.142 0.000 1.061 73 V CA 2.034 64.237 62.300 -0.162 0.000 1.064 73 V CB -0.745 31.018 31.823 -0.100 0.000 0.670 73 V HN 0.737 nan 8.190 nan 0.000 0.461 74 A N 0.822 123.544 122.820 -0.164 0.000 1.986 74 A HA -0.253 4.135 4.320 0.114 0.000 0.220 74 A C 2.310 179.823 177.584 -0.117 0.000 1.171 74 A CA 2.567 54.529 52.037 -0.126 0.000 0.640 74 A CB -0.729 18.197 19.000 -0.124 0.000 0.811 74 A HN 0.664 nan 8.150 nan 0.000 0.451 75 T N -4.173 110.300 114.554 -0.135 0.000 3.069 75 T HA 0.565 4.984 4.350 0.114 0.000 0.252 75 T C 1.548 176.199 174.700 -0.081 0.000 1.053 75 T CA 0.829 62.867 62.100 -0.104 0.000 0.964 75 T CB 0.262 69.068 68.868 -0.103 0.000 1.005 75 T HN 0.478 nan 8.240 nan 0.000 0.532 76 A N 1.881 124.650 122.820 -0.085 0.000 1.902 76 A HA -0.143 4.246 4.320 0.114 0.000 0.217 76 A C 2.411 179.982 177.584 -0.022 0.000 1.181 76 A CA 1.772 53.775 52.037 -0.057 0.000 0.623 76 A CB -0.847 18.118 19.000 -0.059 0.000 0.818 76 A HN 0.587 nan 8.150 nan 0.000 0.443 77 Q N -0.953 118.832 119.800 -0.025 0.000 2.050 77 Q HA -0.158 4.250 4.340 0.114 0.000 0.202 77 Q C 2.020 178.039 176.000 0.032 0.000 0.980 77 Q CA 2.162 57.966 55.803 0.001 0.000 0.840 77 Q CB -0.236 28.483 28.738 -0.031 0.000 0.898 77 Q HN 0.611 nan 8.270 nan 0.000 0.424 78 T N 0.413 114.961 114.554 -0.009 0.000 2.857 78 T HA -0.056 4.362 4.350 0.114 0.000 0.266 78 T C 1.662 176.409 174.700 0.078 0.000 1.048 78 T CA 0.990 63.102 62.100 0.019 0.000 1.139 78 T CB -0.109 68.732 68.868 -0.046 0.000 0.874 78 T HN 0.297 nan 8.240 nan 0.000 0.455 79 R N 0.903 121.417 120.500 0.023 0.000 2.083 79 R HA 0.002 4.411 4.340 0.114 0.000 0.237 79 R C 2.722 179.030 176.300 0.013 0.000 1.137 79 R CA 1.236 57.340 56.100 0.007 0.000 0.951 79 R CB -0.188 30.097 30.300 -0.025 0.000 0.851 79 R HN 0.323 nan 8.270 nan 0.000 0.434 80 R N -0.352 120.171 120.500 0.038 0.000 2.115 80 R HA -0.147 4.262 4.340 0.114 0.000 0.230 80 R C 2.071 178.400 176.300 0.049 0.000 1.111 80 R CA 1.029 57.148 56.100 0.031 0.000 0.976 80 R CB -0.266 30.071 30.300 0.062 0.000 0.870 80 R HN 0.474 nan 8.270 nan 0.000 0.445 81 W N 1.691 122.941 121.300 -0.082 0.000 2.335 81 W HA -0.194 4.535 4.660 0.114 0.000 0.311 81 W C 1.496 177.950 176.519 -0.109 0.000 1.213 81 W CA 1.354 58.650 57.345 -0.081 0.000 1.274 81 W CB -0.213 29.210 29.460 -0.061 0.000 1.148 81 W HN 0.081 nan 8.180 nan 0.000 0.498 82 L N 0.751 122.021 121.223 0.079 0.000 2.056 82 L HA -0.183 4.225 4.340 0.114 0.000 0.207 82 L C 2.844 179.588 176.870 -0.210 0.000 1.078 82 L CA 1.340 56.148 54.840 -0.054 0.000 0.749 82 L CB -1.355 40.709 42.059 0.008 0.000 0.901 82 L HN -0.087 nan 8.230 nan 0.000 0.433 83 A N 0.326 122.986 122.820 -0.267 0.000 1.940 83 A HA -0.268 4.121 4.320 0.114 0.000 0.219 83 A C 2.423 179.484 177.584 -0.873 0.000 1.176 83 A CA 1.920 53.620 52.037 -0.562 0.000 0.631 83 A CB -0.618 18.062 19.000 -0.532 0.000 0.814 83 A HN 0.385 nan 8.150 nan 0.000 0.446 84 R N -0.298 119.869 120.500 -0.556 0.000 2.096 84 R HA -0.093 4.316 4.340 0.114 0.000 0.235 84 R C 2.229 178.331 176.300 -0.330 0.000 1.127 84 R CA 1.472 57.333 56.100 -0.399 0.000 0.968 84 R CB -0.453 29.645 30.300 -0.336 0.000 0.861 84 R HN 0.420 nan 8.270 nan 0.000 0.440 85 A N 1.070 123.684 122.820 -0.343 0.000 1.908 85 A HA -0.172 4.217 4.320 0.114 0.000 0.218 85 A C 2.132 179.605 177.584 -0.185 0.000 1.181 85 A CA 1.661 53.551 52.037 -0.244 0.000 0.627 85 A CB -0.516 18.358 19.000 -0.210 0.000 0.818 85 A HN 0.395 nan 8.150 nan 0.000 0.445 86 I N -1.916 118.519 120.570 -0.224 0.000 2.202 86 I HA -0.235 4.003 4.170 0.114 0.000 0.242 86 I C 2.367 178.454 176.117 -0.050 0.000 1.091 86 I CA 1.192 62.393 61.300 -0.165 0.000 1.368 86 I CB -0.527 37.388 38.000 -0.141 0.000 1.058 86 I HN 0.338 nan 8.210 nan 0.000 0.410 87 Y N 1.341 121.584 120.300 -0.095 0.000 2.151 87 Y HA -0.231 4.388 4.550 0.114 0.000 0.284 87 Y C 2.713 178.546 175.900 -0.112 0.000 1.166 87 Y CA 1.023 59.057 58.100 -0.111 0.000 1.163 87 Y CB -1.084 37.275 38.460 -0.169 0.000 0.974 87 Y HN 0.098 nan 8.280 nan 0.000 0.511 88 R N -0.573 119.951 120.500 0.039 0.000 2.105 88 R HA -0.135 4.274 4.340 0.114 0.000 0.239 88 R C 2.197 178.515 176.300 0.030 0.000 1.135 88 R CA 1.599 57.696 56.100 -0.005 0.000 0.967 88 R CB -0.650 29.615 30.300 -0.059 0.000 0.861 88 R HN 0.200 nan 8.270 nan 0.000 0.442 89 V N 1.073 121.003 119.914 0.026 0.000 2.323 89 V HA -0.202 3.987 4.120 0.114 0.000 0.244 89 V C 2.016 178.224 176.094 0.191 0.000 1.041 89 V CA 1.755 64.105 62.300 0.083 0.000 1.025 89 V CB -0.445 31.371 31.823 -0.013 0.000 0.656 89 V HN 0.337 nan 8.190 nan 0.000 0.451 90 E N 0.188 120.455 120.200 0.111 0.000 2.085 90 E HA -0.277 4.141 4.350 0.114 0.000 0.194 90 E C 2.183 178.913 176.600 0.216 0.000 0.994 90 E CA 1.646 58.141 56.400 0.159 0.000 0.801 90 E CB -0.204 29.584 29.700 0.147 0.000 0.743 90 E HN 0.689 nan 8.360 nan 0.000 0.453 91 E N 0.465 120.746 120.200 0.134 0.000 2.204 91 E HA -0.148 4.271 4.350 0.114 0.000 0.195 91 E C 2.018 178.712 176.600 0.156 0.000 0.990 91 E CA 0.544 57.020 56.400 0.127 0.000 0.821 91 E CB -0.032 29.685 29.700 0.029 0.000 0.750 91 E HN 0.171 nan 8.360 nan 0.000 0.477 92 R N -0.213 120.366 120.500 0.131 0.000 2.189 92 R HA 0.006 4.415 4.340 0.114 0.000 0.218 92 R C 0.505 176.754 176.300 -0.085 0.000 1.074 92 R CA 0.358 56.466 56.100 0.012 0.000 0.991 92 R CB 0.008 30.273 30.300 -0.059 0.000 0.883 92 R HN 0.040 nan 8.270 nan 0.000 0.457 96 A N 1.239 124.075 122.820 0.026 0.000 2.310 96 A HA 0.692 5.081 4.320 0.114 0.000 0.299 96 A C 1.404 178.976 177.584 -0.020 0.000 1.147 96 A CA 0.127 52.165 52.037 0.002 0.000 0.818 96 A CB 1.106 20.116 19.000 0.017 0.000 1.096 96 A HN 0.680 nan 8.150 nan 0.000 0.495 97 A N 1.567 124.353 122.820 -0.056 0.000 1.927 97 A HA -0.102 4.286 4.320 0.114 0.000 0.220 97 A C 1.154 178.723 177.584 -0.024 0.000 1.185 97 A CA 2.202 54.212 52.037 -0.045 0.000 0.639 97 A CB -0.801 18.155 19.000 -0.073 0.000 0.820 97 A HN 1.425 nan 8.150 nan 0.000 0.451 98 D N -2.223 118.163 120.400 -0.025 0.000 2.751 98 D HA -0.129 4.580 4.640 0.114 0.000 0.233 98 D C -0.435 175.861 176.300 -0.007 0.000 1.149 98 D CA 0.586 54.579 54.000 -0.011 0.000 0.682 98 D CB -1.650 39.147 40.800 -0.004 0.000 1.068 98 D HN 0.480 nan 8.370 nan 0.000 0.429 99 L N 0.027 121.245 121.223 -0.008 0.000 2.426 99 L HA 0.203 4.612 4.340 0.114 0.000 0.271 99 L C 1.694 178.564 176.870 -0.000 0.000 1.169 99 L CA -0.165 54.676 54.840 0.001 0.000 0.836 99 L CB 1.127 43.190 42.059 0.008 0.000 1.112 99 L HN -0.036 nan 8.230 nan 0.000 0.465 100 S N 0.938 116.640 115.700 0.003 0.000 2.492 100 S HA 0.094 4.633 4.470 0.114 0.000 0.218 100 S C 0.446 175.047 174.600 0.002 0.000 1.016 100 S CA 0.110 58.311 58.200 0.002 0.000 0.916 100 S CB 0.128 63.329 63.200 0.003 0.000 0.791 100 S HN 0.606 nan 8.310 nan 0.000 0.513 101 R N 0.982 121.485 120.500 0.004 0.000 2.574 101 R HA 0.630 5.039 4.340 0.114 0.000 0.288 101 R C -1.140 175.165 176.300 0.007 0.000 1.004 101 R CA -0.541 55.561 56.100 0.003 0.000 0.895 101 R CB 1.107 31.409 30.300 0.004 0.000 1.191 101 R HN 0.091 nan 8.270 nan 0.000 0.444 102 A N 5.107 127.927 122.820 -0.001 0.000 2.511 102 A HA 0.226 4.614 4.320 0.114 0.000 0.242 102 A C 0.094 177.687 177.584 0.015 0.000 1.069 102 A CA -0.204 51.831 52.037 -0.003 0.000 0.763 102 A CB 0.030 19.010 19.000 -0.034 0.000 1.001 102 A HN 0.720 nan 8.150 nan 0.000 0.498 103 L N 2.444 123.699 121.223 0.053 0.000 2.467 103 L HA 0.188 4.596 4.340 0.114 0.000 0.270 103 L C 1.393 178.300 176.870 0.060 0.000 1.205 103 L CA -0.187 54.703 54.840 0.084 0.000 0.828 103 L CB 0.454 42.615 42.059 0.171 0.000 1.101 103 L HN 0.943 nan 8.230 nan 0.000 0.479 104 S N 0.272 116.008 115.700 0.059 0.000 2.569 104 S HA -0.056 4.482 4.470 0.114 0.000 0.274 104 S C 0.959 175.611 174.600 0.087 0.000 1.353 104 S CA -0.133 58.096 58.200 0.048 0.000 1.023 104 S CB 0.836 64.062 63.200 0.045 0.000 0.876 104 S HN 0.793 nan 8.310 nan 0.000 0.540 105 E N 0.825 121.063 120.200 0.063 0.000 2.070 105 E HA -0.295 4.124 4.350 0.114 0.000 0.197 105 E C 1.969 178.673 176.600 0.174 0.000 1.004 105 E CA 1.768 58.235 56.400 0.112 0.000 0.805 105 E CB -0.294 29.453 29.700 0.078 0.000 0.744 105 E HN 0.915 nan 8.360 nan 0.000 0.451 106 E N 0.298 120.568 120.200 0.117 0.000 2.058 106 E HA -0.245 4.173 4.350 0.114 0.000 0.194 106 E C 1.691 178.354 176.600 0.104 0.000 0.997 106 E CA 1.936 58.397 56.400 0.101 0.000 0.801 106 E CB -0.085 29.655 29.700 0.066 0.000 0.746 106 E HN 0.249 nan 8.360 nan 0.000 0.450 107 D N -0.426 120.036 120.400 0.103 0.000 2.178 107 D HA -0.138 4.571 4.640 0.114 0.000 0.202 107 D C 1.585 177.953 176.300 0.113 0.000 0.974 107 D CA 0.708 54.762 54.000 0.090 0.000 0.841 107 D CB -0.336 40.511 40.800 0.078 0.000 0.953 107 D HN 0.236 nan 8.370 nan 0.000 0.478 108 F N 1.674 121.635 119.950 0.017 0.000 2.102 108 F HA -0.175 4.420 4.527 0.113 0.000 0.298 108 F C 2.379 178.201 175.800 0.037 0.000 1.105 108 F CA 1.496 59.499 58.000 0.005 0.000 1.239 108 F CB -0.189 38.798 39.000 -0.022 0.000 0.991 108 F HN -0.105 nan 8.300 nan 0.000 0.474 109 Q N -0.147 119.744 119.800 0.151 0.000 2.096 109 Q HA -0.278 4.130 4.340 0.114 0.000 0.204 109 Q C 2.170 178.161 176.000 -0.015 0.000 0.982 109 Q CA 1.969 57.818 55.803 0.077 0.000 0.850 109 Q CB -0.292 28.531 28.738 0.142 0.000 0.901 109 Q HN 0.212 nan 8.270 nan 0.000 0.422 110 K N 1.189 121.591 120.400 0.003 0.000 2.026 110 K HA -0.203 4.186 4.320 0.114 0.000 0.208 110 K C 1.935 178.516 176.600 -0.031 0.000 1.048 110 K CA 1.596 57.882 56.287 -0.003 0.000 0.929 110 K CB -0.161 32.347 32.500 0.013 0.000 0.713 110 K HN -0.013 nan 8.250 nan 0.000 0.439 111 R N -0.164 120.291 120.500 -0.076 0.000 2.091 111 R HA -0.112 4.296 4.340 0.114 0.000 0.238 111 R C 1.915 178.161 176.300 -0.090 0.000 1.136 111 R CA 1.539 57.582 56.100 -0.095 0.000 0.959 111 R CB -0.600 29.613 30.300 -0.144 0.000 0.856 111 R HN 0.153 nan 8.270 nan 0.000 0.437 112 L N 1.212 122.335 121.223 -0.167 0.000 1.989 112 L HA -0.141 4.268 4.340 0.114 0.000 0.211 112 L C 2.178 179.113 176.870 0.109 0.000 1.071 112 L CA 2.008 56.840 54.840 -0.014 0.000 0.749 112 L CB -0.937 41.090 42.059 -0.054 0.000 0.890 112 L HN 0.299 nan 8.230 nan 0.000 0.431 113 E N -0.954 119.286 120.200 0.067 0.000 2.097 113 E HA -0.294 4.124 4.350 0.114 0.000 0.196 113 E C 2.180 178.809 176.600 0.049 0.000 1.000 113 E CA 1.499 57.939 56.400 0.068 0.000 0.804 113 E CB -0.185 29.537 29.700 0.036 0.000 0.740 113 E HN 0.599 nan 8.360 nan 0.000 0.454 114 Q N 0.291 120.108 119.800 0.029 0.000 2.123 114 Q HA -0.159 4.250 4.340 0.114 0.000 0.199 114 Q C 1.979 177.990 176.000 0.017 0.000 0.966 114 Q CA 1.045 56.857 55.803 0.015 0.000 0.845 114 Q CB 0.046 28.788 28.738 0.006 0.000 0.907 114 Q HN 0.173 nan 8.270 nan 0.000 0.439 115 E N 0.746 120.977 120.200 0.053 0.000 2.077 115 E HA -0.142 4.276 4.350 0.114 0.000 0.193 115 E C 1.769 178.366 176.600 -0.004 0.000 0.989 115 E CA 0.940 57.385 56.400 0.074 0.000 0.800 115 E CB -0.010 29.818 29.700 0.214 0.000 0.746 115 E HN 0.307 nan 8.360 nan 0.000 0.452 116 I N 0.474 121.100 120.570 0.095 0.000 2.226 116 I HA -0.300 3.938 4.170 0.114 0.000 0.245 116 I C 2.377 178.459 176.117 -0.058 0.000 1.100 116 I CA 0.975 62.299 61.300 0.040 0.000 1.374 116 I CB -0.445 37.651 38.000 0.160 0.000 1.057 116 I HN 0.116 nan 8.210 nan 0.000 0.413 117 A N 1.083 123.889 122.820 -0.022 0.000 1.903 117 A HA -0.278 4.110 4.320 0.114 0.000 0.219 117 A C 2.520 180.063 177.584 -0.068 0.000 1.191 117 A CA 2.305 54.322 52.037 -0.034 0.000 0.638 117 A CB -1.012 17.979 19.000 -0.015 0.000 0.823 117 A HN 0.464 nan 8.150 nan 0.000 0.451 118 A N -1.648 121.120 122.820 -0.087 0.000 2.125 118 A HA -0.129 4.259 4.320 0.114 0.000 0.219 118 A C 2.013 179.505 177.584 -0.153 0.000 1.156 118 A CA 1.556 53.532 52.037 -0.100 0.000 0.671 118 A CB -0.334 18.616 19.000 -0.084 0.000 0.794 118 A HN 0.539 nan 8.150 nan 0.000 0.459 119 Q N -0.450 119.205 119.800 -0.242 0.000 2.245 119 Q HA -0.013 4.395 4.340 0.114 0.000 0.201 119 Q C 0.698 176.621 176.000 -0.128 0.000 0.955 119 Q CA 0.970 56.604 55.803 -0.282 0.000 0.870 119 Q CB -0.343 28.062 28.738 -0.555 0.000 0.945 119 Q HN 0.642 nan 8.270 nan 0.000 0.461 120 S N 0.880 116.524 115.700 -0.094 0.000 3.486 120 S HA -0.242 4.296 4.470 0.114 0.000 0.371 120 S C 0.940 175.515 174.600 -0.041 0.000 1.001 120 S CA 0.831 58.995 58.200 -0.059 0.000 1.164 120 S CB -1.124 62.040 63.200 -0.061 0.000 0.911 120 S HN 0.458 nan 8.310 nan 0.000 0.472 121 R N 1.196 121.686 120.500 -0.017 0.000 2.096 121 R HA -0.127 4.282 4.340 0.114 0.000 0.235 121 R C 2.281 178.543 176.300 -0.064 0.000 1.127 121 R CA 1.441 57.550 56.100 0.015 0.000 0.968 121 R CB -0.255 30.104 30.300 0.098 0.000 0.861 121 R HN 0.684 nan 8.270 nan 0.000 0.440 122 E N 0.817 120.980 120.200 -0.062 0.000 2.171 122 E HA -0.202 4.216 4.350 0.114 0.000 0.197 122 E C 1.308 177.806 176.600 -0.170 0.000 0.997 122 E CA 1.053 57.395 56.400 -0.096 0.000 0.810 122 E CB 0.212 29.896 29.700 -0.027 0.000 0.738 122 E HN 0.122 nan 8.360 nan 0.000 0.467 123 R N 0.131 120.552 120.500 -0.131 0.000 2.317 123 R HA 0.050 4.458 4.340 0.114 0.000 0.208 123 R C 0.496 176.671 176.300 -0.209 0.000 0.914 123 R CA -0.010 55.994 56.100 -0.161 0.000 1.060 123 R CB -0.601 29.633 30.300 -0.110 0.000 1.015 123 R HN 0.261 nan 8.270 nan 0.000 0.498 124 H N 2.751 121.637 119.070 -0.306 0.000 2.964 124 H HA 0.067 4.692 4.556 0.115 0.000 0.328 124 H C -1.937 173.073 175.328 -0.530 0.000 1.030 124 H CA -1.518 54.306 56.048 -0.373 0.000 1.445 124 H CB 0.799 30.314 29.762 -0.412 0.000 1.449 124 H HN -0.085 nan 8.280 nan 0.000 0.581 128 Q N 0.777 120.066 119.800 -0.851 0.000 2.135 128 Q HA -0.044 4.365 4.340 0.114 0.000 0.204 128 Q C 1.604 177.373 176.000 -0.384 0.000 0.981 128 Q CA 1.743 57.019 55.803 -0.878 0.000 0.856 128 Q CB -0.398 28.068 28.738 -0.454 0.000 0.902 128 Q HN 0.731 nan 8.270 nan 0.000 0.425 129 Y N 0.313 120.372 120.300 -0.403 0.000 2.243 129 Y HA -0.120 4.498 4.550 0.114 0.000 0.293 129 Y C 2.174 178.018 175.900 -0.092 0.000 1.124 129 Y CA 0.874 58.876 58.100 -0.163 0.000 1.159 129 Y CB 0.049 38.450 38.460 -0.098 0.000 1.008 129 Y HN -0.155 nan 8.280 nan 0.000 0.527 130 V N 0.976 120.796 119.914 -0.157 0.000 2.407 130 V HA -0.243 3.945 4.120 0.114 0.000 0.245 130 V C 2.260 178.267 176.094 -0.145 0.000 1.041 130 V CA 1.866 64.020 62.300 -0.243 0.000 1.040 130 V CB -0.957 30.602 31.823 -0.440 0.000 0.671 130 V HN 0.624 nan 8.190 nan 0.000 0.455 131 F N 1.184 120.963 119.950 -0.285 0.000 2.604 131 F HA -0.036 4.559 4.527 0.114 0.000 0.298 131 F C 1.884 177.569 175.800 -0.193 0.000 1.131 131 F CA 0.685 58.544 58.000 -0.235 0.000 1.457 131 F CB -0.206 38.674 39.000 -0.200 0.000 1.095 131 F HN 0.297 nan 8.300 nan 0.000 0.574 132 S N -0.293 115.639 115.700 0.387 0.000 2.557 132 S HA 0.380 4.918 4.470 0.114 0.000 0.223 132 S C 1.357 175.911 174.600 -0.077 0.000 0.969 132 S CA 0.194 58.459 58.200 0.108 0.000 0.927 132 S CB 0.028 63.352 63.200 0.207 0.000 0.806 132 S HN 0.774 nan 8.310 nan 0.000 0.489 133 G N 1.030 109.752 108.800 -0.131 0.000 2.221 133 G HA2 -0.272 3.756 3.960 0.114 0.000 0.265 133 G HA3 -0.272 3.756 3.960 0.114 0.000 0.265 133 G C 0.605 175.380 174.900 -0.209 0.000 1.041 133 G CA 0.405 45.407 45.100 -0.163 0.000 0.807 133 G HN 0.637 nan 8.290 nan 0.000 0.502 134 S N -0.703 114.778 115.700 -0.366 0.000 2.503 134 S HA 0.526 5.065 4.470 0.114 0.000 0.215 134 S C 1.513 175.799 174.600 -0.524 0.000 1.003 134 S CA 0.670 58.585 58.200 -0.475 0.000 0.910 134 S CB 0.518 63.327 63.200 -0.653 0.000 0.790 134 S HN 1.588 nan 8.310 nan 0.000 0.514 135 A N 2.939 125.445 122.820 -0.523 0.000 2.450 135 A HA 0.524 4.913 4.320 0.114 0.000 0.255 135 A C 0.817 178.386 177.584 -0.026 0.000 1.096 135 A CA -0.519 51.432 52.037 -0.143 0.000 0.778 135 A CB 0.062 19.050 19.000 -0.020 0.000 1.031 135 A HN 0.424 nan 8.150 nan 0.000 0.494 136 S N 2.254 117.993 115.700 0.065 0.000 2.606 136 S HA 0.124 4.662 4.470 0.114 0.000 0.257 136 S C 1.328 175.958 174.600 0.049 0.000 1.327 136 S CA 0.296 58.526 58.200 0.050 0.000 0.984 136 S CB 0.450 63.691 63.200 0.069 0.000 0.941 136 S HN 0.859 nan 8.310 nan 0.000 0.576 137 R N 0.521 121.042 120.500 0.036 0.000 2.091 137 R HA -0.151 4.258 4.340 0.114 0.000 0.238 137 R C 2.347 178.680 176.300 0.056 0.000 1.136 137 R CA 1.619 57.741 56.100 0.038 0.000 0.959 137 R CB -1.180 29.134 30.300 0.025 0.000 0.856 137 R HN 0.827 nan 8.270 nan 0.000 0.437 138 A N 0.747 123.601 122.820 0.056 0.000 1.902 138 A HA -0.220 4.168 4.320 0.114 0.000 0.217 138 A C 2.080 179.721 177.584 0.095 0.000 1.181 138 A CA 1.627 53.701 52.037 0.062 0.000 0.623 138 A CB -0.488 18.542 19.000 0.049 0.000 0.818 138 A HN 0.549 nan 8.150 nan 0.000 0.443 139 Q N -1.264 118.608 119.800 0.121 0.000 2.123 139 Q HA -0.071 4.338 4.340 0.114 0.000 0.199 139 Q C 2.037 178.162 176.000 0.209 0.000 0.966 139 Q CA 1.213 57.123 55.803 0.178 0.000 0.845 139 Q CB -0.262 28.624 28.738 0.247 0.000 0.907 139 Q HN 0.576 nan 8.270 nan 0.000 0.439 140 L N 0.936 122.253 121.223 0.158 0.000 2.141 140 L HA -0.190 4.219 4.340 0.114 0.000 0.209 140 L C 1.985 178.980 176.870 0.209 0.000 1.094 140 L CA 1.750 56.690 54.840 0.166 0.000 0.763 140 L CB -0.250 41.862 42.059 0.088 0.000 0.908 140 L HN 0.152 nan 8.230 nan 0.000 0.437 141 Q N -1.307 118.580 119.800 0.145 0.000 2.124 141 Q HA -0.172 4.237 4.340 0.114 0.000 0.202 141 Q C 2.172 178.250 176.000 0.129 0.000 0.977 141 Q CA 1.807 57.677 55.803 0.111 0.000 0.850 141 Q CB -0.196 28.578 28.738 0.060 0.000 0.901 141 Q HN 0.471 nan 8.270 nan 0.000 0.429 142 V N 0.474 120.492 119.914 0.172 0.000 2.261 142 V HA -0.268 3.920 4.120 0.114 0.000 0.246 142 V C 1.880 178.163 176.094 0.315 0.000 1.047 142 V CA 1.942 64.373 62.300 0.219 0.000 1.015 142 V CB -0.644 31.327 31.823 0.246 0.000 0.642 142 V HN 0.340 nan 8.190 nan 0.000 0.446 143 F N 0.277 120.346 119.950 0.198 0.000 2.095 143 F HA -0.218 4.377 4.527 0.113 0.000 0.298 143 F C 2.059 177.981 175.800 0.203 0.000 1.104 143 F CA 1.839 59.959 58.000 0.199 0.000 1.232 143 F CB -0.170 38.922 39.000 0.152 0.000 0.987 143 F HN 0.022 nan 8.300 nan 0.000 0.475 144 L N -0.482 120.928 121.223 0.311 0.000 2.109 144 L HA -0.124 4.284 4.340 0.114 0.000 0.207 144 L C 2.621 179.541 176.870 0.083 0.000 1.086 144 L CA 0.934 55.897 54.840 0.204 0.000 0.760 144 L CB -0.644 41.550 42.059 0.225 0.000 0.910 144 L HN 0.013 nan 8.230 nan 0.000 0.437 145 R N -0.733 119.780 120.500 0.022 0.000 2.091 145 R HA -0.167 4.241 4.340 0.114 0.000 0.238 145 R C 2.305 178.620 176.300 0.024 0.000 1.136 145 R CA 1.316 57.375 56.100 -0.069 0.000 0.959 145 R CB -0.297 29.893 30.300 -0.184 0.000 0.856 145 R HN 0.479 nan 8.270 nan 0.000 0.437 146 H N -0.703 118.484 119.070 0.196 0.000 2.436 146 H HA -0.051 4.574 4.556 0.114 0.000 0.294 146 H C 2.032 177.468 175.328 0.179 0.000 1.048 146 H CA 0.974 57.179 56.048 0.261 0.000 1.353 146 H CB 0.081 29.908 29.762 0.107 0.000 1.414 146 H HN 0.155 nan 8.280 nan 0.000 0.536 147 Q N 0.967 120.813 119.800 0.077 0.000 2.152 147 Q HA -0.168 4.241 4.340 0.114 0.000 0.206 147 Q C 2.323 178.398 176.000 0.124 0.000 0.985 147 Q CA 1.589 57.416 55.803 0.040 0.000 0.863 147 Q CB -0.523 28.222 28.738 0.012 0.000 0.904 147 Q HN 0.580 nan 8.270 nan 0.000 0.422 148 W N -0.238 121.007 121.300 -0.091 0.000 2.333 148 W HA -0.282 4.446 4.660 0.113 0.000 0.316 148 W C 1.307 177.735 176.519 -0.152 0.000 1.215 148 W CA 1.507 58.706 57.345 -0.244 0.000 1.278 148 W CB -0.529 28.638 29.460 -0.488 0.000 1.154 148 W HN 0.252 nan 8.180 nan 0.000 0.486 149 F N 0.867 120.807 119.950 -0.017 0.000 2.120 149 F HA -0.225 4.371 4.527 0.115 0.000 0.300 149 F C 2.720 178.664 175.800 0.239 0.000 1.095 149 F CA 2.272 60.311 58.000 0.065 0.000 1.249 149 F CB -0.942 38.168 39.000 0.183 0.000 0.995 149 F HN -0.166 nan 8.300 nan 0.000 0.480 150 R N -0.976 119.759 120.500 0.391 0.000 2.075 150 R HA -0.080 4.329 4.340 0.114 0.000 0.232 150 R C 2.042 178.489 176.300 0.246 0.000 1.126 150 R CA 1.834 58.153 56.100 0.365 0.000 0.963 150 R CB -0.899 29.586 30.300 0.308 0.000 0.858 150 R HN 0.221 nan 8.270 nan 0.000 0.435 151 T N 1.120 115.747 114.554 0.121 0.000 2.976 151 T HA -0.034 4.385 4.350 0.114 0.000 0.257 151 T C 1.497 176.183 174.700 -0.022 0.000 1.051 151 T CA 0.818 62.959 62.100 0.068 0.000 1.141 151 T CB -0.127 68.737 68.868 -0.006 0.000 0.881 151 T HN 0.369 nan 8.240 nan 0.000 0.461 152 F N 1.454 121.056 119.950 -0.579 0.000 2.216 152 F HA 0.084 4.680 4.527 0.114 0.000 0.300 152 F C 1.579 177.286 175.800 -0.154 0.000 1.085 152 F CA 0.701 58.233 58.000 -0.779 0.000 1.326 152 F CB -0.028 37.745 39.000 -2.045 0.000 1.027 152 F HN -0.136 nan 8.300 nan 0.000 0.497 153 R N 0.683 120.756 120.500 -0.712 0.000 2.629 153 R HA 0.210 4.619 4.340 0.114 0.000 0.386 153 R C 1.412 177.414 176.300 -0.497 0.000 1.071 153 R CA -0.136 55.530 56.100 -0.725 0.000 1.104 153 R CB -0.212 29.538 30.300 -0.917 0.000 1.370 153 R HN 0.366 nan 8.270 nan 0.000 0.574 154 L N 1.420 122.535 121.223 -0.180 0.000 2.079 154 L HA -0.206 4.202 4.340 0.114 0.000 0.210 154 L C 2.080 178.875 176.870 -0.125 0.000 1.081 154 L CA 1.881 56.668 54.840 -0.088 0.000 0.752 154 L CB -0.675 41.452 42.059 0.113 0.000 0.896 154 L HN 0.317 nan 8.230 nan 0.000 0.433 155 Y N -0.973 119.326 120.300 -0.002 0.000 2.256 155 Y HA -0.165 4.456 4.550 0.118 0.000 0.288 155 Y C 2.404 178.286 175.900 -0.029 0.000 1.155 155 Y CA 1.349 59.471 58.100 0.037 0.000 1.203 155 Y CB -1.018 37.440 38.460 -0.004 0.000 0.980 155 Y HN 0.077 nan 8.280 nan 0.000 0.530 156 R N 0.524 120.484 120.500 -0.900 0.000 2.092 156 R HA -0.119 4.290 4.340 0.114 0.000 0.231 156 R C 1.526 177.636 176.300 -0.317 0.000 1.119 156 R CA 1.459 57.216 56.100 -0.572 0.000 0.970 156 R CB -0.322 29.593 30.300 -0.641 0.000 0.864 156 R HN 0.414 nan 8.270 nan 0.000 0.440 157 D N 0.705 120.867 120.400 -0.396 0.000 2.117 157 D HA -0.086 4.623 4.640 0.114 0.000 0.198 157 D C 1.829 177.783 176.300 -0.577 0.000 0.982 157 D CA 1.376 55.093 54.000 -0.470 0.000 0.828 157 D CB -0.260 40.138 40.800 -0.670 0.000 0.967 157 D HN 0.198 nan 8.370 nan 0.000 0.464 158 A N 1.137 123.631 122.820 -0.544 0.000 1.908 158 A HA -0.103 4.286 4.320 0.114 0.000 0.218 158 A C 2.314 179.908 177.584 0.016 0.000 1.181 158 A CA 2.316 54.247 52.037 -0.177 0.000 0.627 158 A CB -0.770 18.330 19.000 0.167 0.000 0.818 158 A HN 0.238 nan 8.150 nan 0.000 0.445 159 A N -0.160 122.672 122.820 0.020 0.000 1.933 159 A HA -0.185 4.204 4.320 0.114 0.000 0.218 159 A C 1.758 179.368 177.584 0.043 0.000 1.175 159 A CA 1.816 53.886 52.037 0.055 0.000 0.628 159 A CB -0.544 18.492 19.000 0.060 0.000 0.814 159 A HN 0.485 nan 8.150 nan 0.000 0.444 160 D N -0.437 119.980 120.400 0.028 0.000 2.144 160 D HA -0.136 4.573 4.640 0.114 0.000 0.199 160 D C 1.843 178.208 176.300 0.108 0.000 0.984 160 D CA 1.356 55.395 54.000 0.065 0.000 0.834 160 D CB -0.320 40.525 40.800 0.076 0.000 0.955 160 D HN 0.394 nan 8.370 nan 0.000 0.465 161 L N 0.865 122.188 121.223 0.168 0.000 2.056 161 L HA -0.049 4.360 4.340 0.114 0.000 0.207 161 L C 2.241 179.158 176.870 0.077 0.000 1.078 161 L CA 1.183 56.122 54.840 0.165 0.000 0.749 161 L CB -0.680 41.537 42.059 0.263 0.000 0.901 161 L HN 0.009 nan 8.230 nan 0.000 0.433 162 L N -1.316 119.943 121.223 0.060 0.000 2.013 162 L HA -0.264 4.145 4.340 0.114 0.000 0.212 162 L C 2.365 179.256 176.870 0.036 0.000 1.073 162 L CA 1.797 56.659 54.840 0.037 0.000 0.753 162 L CB -0.299 41.791 42.059 0.051 0.000 0.890 162 L HN 0.154 nan 8.230 nan 0.000 0.432 163 V N 0.247 120.188 119.914 0.044 0.000 2.392 163 V HA -0.290 3.899 4.120 0.114 0.000 0.249 163 V C 1.836 177.951 176.094 0.036 0.000 1.059 163 V CA 1.999 64.322 62.300 0.037 0.000 1.051 163 V CB -0.786 31.060 31.823 0.039 0.000 0.658 163 V HN 0.552 nan 8.190 nan 0.000 0.455 164 N N -0.210 118.517 118.700 0.045 0.000 2.336 164 N HA 0.148 4.956 4.740 0.114 0.000 0.189 164 N C 0.347 175.876 175.510 0.033 0.000 1.113 164 N CA 0.252 53.328 53.050 0.044 0.000 0.858 164 N CB 0.123 38.648 38.487 0.064 0.000 0.970 164 N HN 0.394 nan 8.380 nan 0.000 0.471 165 L N 1.655 122.891 121.223 0.021 0.000 2.328 165 L HA 0.161 4.569 4.340 0.114 0.000 0.280 165 L C 1.407 178.276 176.870 -0.003 0.000 1.111 165 L CA -0.263 54.577 54.840 0.001 0.000 0.909 165 L CB 0.463 42.514 42.059 -0.013 0.000 1.277 165 L HN 0.063 nan 8.230 nan 0.000 0.433 166 T N -2.621 111.931 114.554 -0.003 0.000 3.035 166 T HA -0.108 4.310 4.350 0.114 0.000 0.268 166 T C 0.713 175.406 174.700 -0.013 0.000 1.109 166 T CA 0.095 62.193 62.100 -0.004 0.000 1.119 166 T CB -0.008 68.859 68.868 -0.002 0.000 0.900 166 T HN 0.459 nan 8.240 nan 0.000 0.503 167 D N 1.312 121.699 120.400 -0.022 0.000 2.348 167 D HA 0.076 4.784 4.640 0.114 0.000 0.253 167 D C 1.301 177.587 176.300 -0.023 0.000 1.161 167 D CA -0.152 53.832 54.000 -0.028 0.000 0.876 167 D CB 1.948 42.722 40.800 -0.043 0.000 1.160 167 D HN -0.015 nan 8.370 nan 0.000 0.459 168 V N 4.716 124.618 119.914 -0.019 0.000 2.332 168 V HA -0.242 3.946 4.120 0.114 0.000 0.248 168 V C 1.411 177.496 176.094 -0.015 0.000 1.055 168 V CA 1.968 64.259 62.300 -0.015 0.000 1.038 168 V CB -0.145 31.670 31.823 -0.013 0.000 0.651 168 V HN 0.586 nan 8.190 nan 0.000 0.450 169 D N -0.481 119.907 120.400 -0.020 0.000 2.144 169 D HA -0.143 4.566 4.640 0.114 0.000 0.200 169 D C 2.151 178.440 176.300 -0.019 0.000 0.978 169 D CA 1.537 55.526 54.000 -0.018 0.000 0.833 169 D CB -0.119 40.668 40.800 -0.022 0.000 0.961 169 D HN 0.655 nan 8.370 nan 0.000 0.470 170 E N 0.911 121.093 120.200 -0.030 0.000 2.072 170 E HA -0.047 4.371 4.350 0.114 0.000 0.190 170 E C 2.179 178.763 176.600 -0.027 0.000 0.982 170 E CA 0.696 57.074 56.400 -0.037 0.000 0.803 170 E CB -0.007 29.659 29.700 -0.057 0.000 0.755 170 E HN 0.145 nan 8.360 nan 0.000 0.453 171 A N 1.921 124.730 122.820 -0.017 0.000 1.908 171 A HA -0.193 4.196 4.320 0.114 0.000 0.218 171 A C 2.461 180.049 177.584 0.006 0.000 1.181 171 A CA 1.858 53.892 52.037 -0.004 0.000 0.627 171 A CB -0.753 18.247 19.000 0.000 0.000 0.818 171 A HN 0.294 nan 8.150 nan 0.000 0.445 172 A N -0.103 122.718 122.820 0.002 0.000 1.917 172 A HA 0.047 4.435 4.320 0.114 0.000 0.219 172 A C 2.537 180.137 177.584 0.027 0.000 1.182 172 A CA 2.508 54.549 52.037 0.007 0.000 0.633 172 A CB -1.146 17.853 19.000 -0.001 0.000 0.819 172 A HN 1.191 nan 8.150 nan 0.000 0.448 173 A N -0.663 122.173 122.820 0.026 0.000 1.883 173 A HA -0.079 4.309 4.320 0.114 0.000 0.217 173 A C 2.081 179.711 177.584 0.077 0.000 1.186 173 A CA 1.696 53.764 52.037 0.051 0.000 0.624 173 A CB -0.490 18.527 19.000 0.028 0.000 0.822 173 A HN 0.413 nan 8.150 nan 0.000 0.444 174 L N -0.930 120.311 121.223 0.031 0.000 2.156 174 L HA -0.101 4.308 4.340 0.114 0.000 0.208 174 L C 2.968 179.931 176.870 0.155 0.000 1.095 174 L CA 1.771 56.648 54.840 0.062 0.000 0.770 174 L CB -1.518 40.529 42.059 -0.019 0.000 0.914 174 L HN 0.477 nan 8.230 nan 0.000 0.439 175 A N -0.177 122.702 122.820 0.099 0.000 1.930 175 A HA -0.199 4.190 4.320 0.114 0.000 0.217 175 A C 2.390 180.045 177.584 0.118 0.000 1.175 175 A CA 1.094 53.187 52.037 0.094 0.000 0.627 175 A CB -0.364 18.660 19.000 0.040 0.000 0.815 175 A HN 0.324 nan 8.150 nan 0.000 0.443 176 R N -2.049 118.521 120.500 0.116 0.000 2.081 176 R HA -0.162 4.247 4.340 0.114 0.000 0.235 176 R C 2.168 178.597 176.300 0.214 0.000 1.131 176 R CA 1.682 57.867 56.100 0.142 0.000 0.960 176 R CB -0.618 29.755 30.300 0.121 0.000 0.856 176 R HN 0.705 nan 8.270 nan 0.000 0.436 177 Y N 1.801 122.192 120.300 0.152 0.000 2.097 177 Y HA -0.233 4.389 4.550 0.120 0.000 0.282 177 Y C 2.001 177.992 175.900 0.153 0.000 1.152 177 Y CA 1.569 59.786 58.100 0.196 0.000 1.136 177 Y CB -0.408 38.224 38.460 0.287 0.000 0.975 177 Y HN -0.054 nan 8.280 nan 0.000 0.498 178 L N -1.111 120.152 121.223 0.067 0.000 2.046 178 L HA -0.254 4.155 4.340 0.114 0.000 0.208 178 L C 2.379 179.196 176.870 -0.088 0.000 1.077 178 L CA 1.769 56.590 54.840 -0.032 0.000 0.747 178 L CB -0.879 41.258 42.059 0.131 0.000 0.896 178 L HN 0.349 nan 8.230 nan 0.000 0.432 179 Y N 0.864 121.093 120.300 -0.118 0.000 2.128 179 Y HA -0.235 4.313 4.550 -0.004 0.000 0.284 179 Y C 2.324 178.107 175.900 -0.195 0.000 1.154 179 Y CA 1.691 59.716 58.100 -0.123 0.000 1.149 179 Y CB -0.715 37.707 38.460 -0.063 0.000 0.976 179 Y HN 0.078 nan 8.280 nan 0.000 0.505 180 G N -0.582 108.105 108.800 -0.189 0.000 2.421 180 G HA2 -0.343 3.686 3.960 0.114 0.000 0.216 180 G HA3 -0.343 3.686 3.960 0.114 0.000 0.216 180 G C 1.484 175.999 174.900 -0.642 0.000 1.171 180 G CA 1.101 45.992 45.100 -0.348 0.000 0.775 180 G HN 0.442 nan 8.290 nan 0.000 0.543 181 E N 0.163 119.932 120.200 -0.718 0.000 2.204 181 E HA 0.002 4.420 4.350 0.114 0.000 0.195 181 E C 2.066 178.306 176.600 -0.599 0.000 0.990 181 E CA 0.589 56.503 56.400 -0.810 0.000 0.821 181 E CB -0.304 29.006 29.700 -0.650 0.000 0.750 181 E HN 0.439 nan 8.360 nan 0.000 0.477 182 L N -1.296 119.649 121.223 -0.463 0.000 2.741 182 L HA 0.352 4.761 4.340 0.114 0.000 0.237 182 L C 1.103 177.777 176.870 -0.326 0.000 1.178 182 L CA 0.256 54.875 54.840 -0.369 0.000 0.973 182 L CB 0.351 42.206 42.059 -0.340 0.000 1.255 182 L HN 0.376 nan 8.230 nan 0.000 0.498 183 G N -0.727 107.849 108.800 -0.374 0.000 2.159 183 G HA2 -0.237 3.791 3.960 0.114 0.000 0.227 183 G HA3 -0.237 3.791 3.960 0.114 0.000 0.227 183 G C 0.373 175.049 174.900 -0.373 0.000 0.986 183 G CA 0.190 45.127 45.100 -0.271 0.000 0.651 183 G HN 0.432 nan 8.290 nan 0.000 0.523 184 E N -1.518 118.268 120.200 -0.690 0.000 3.211 184 E HA -0.295 4.123 4.350 0.114 0.000 0.393 184 E C 0.806 177.060 176.600 -0.578 0.000 1.515 184 E CA 1.578 57.260 56.400 -1.197 0.000 1.385 184 E CB -1.148 28.117 29.700 -0.725 0.000 1.616 184 E HN 0.294 nan 8.360 nan 0.000 0.489 185 E N 0.971 121.034 120.200 -0.228 0.000 2.481 185 E HA 0.012 4.431 4.350 0.114 0.000 0.195 185 E C -0.205 176.360 176.600 -0.060 0.000 1.047 185 E CA 0.619 56.994 56.400 -0.042 0.000 0.867 185 E CB -0.002 29.715 29.700 0.028 0.000 0.858 185 E HN 0.208 nan 8.360 nan 0.000 0.513 186 D N 0.807 121.146 120.400 -0.103 0.000 2.421 186 D HA -0.007 4.702 4.640 0.114 0.000 0.254 186 D C 1.027 177.277 176.300 -0.083 0.000 1.238 186 D CA -0.205 53.754 54.000 -0.068 0.000 0.919 186 D CB 0.818 41.591 40.800 -0.044 0.000 1.152 186 D HN -0.139 nan 8.370 nan 0.000 0.552 187 E N 3.422 123.576 120.200 -0.077 0.000 2.333 187 E HA -0.200 4.219 4.350 0.114 0.000 0.198 187 E C 0.568 177.141 176.600 -0.046 0.000 1.007 187 E CA 0.795 57.144 56.400 -0.085 0.000 0.845 187 E CB 0.000 29.646 29.700 -0.090 0.000 0.766 187 E HN 0.471 nan 8.360 nan 0.000 0.507 188 K N 0.427 120.815 120.400 -0.021 0.000 2.283 188 K HA -0.017 4.371 4.320 0.114 0.000 0.202 188 K C 1.823 178.444 176.600 0.035 0.000 1.048 188 K CA 1.046 57.341 56.287 0.013 0.000 0.948 188 K CB -0.057 32.452 32.500 0.015 0.000 0.742 188 K HN 0.267 nan 8.250 nan 0.000 0.458 189 G N 1.525 110.333 108.800 0.014 0.000 3.284 189 G HA2 -0.047 3.982 3.960 0.114 0.000 0.236 189 G HA3 -0.047 3.982 3.960 0.114 0.000 0.236 189 G C 0.164 175.105 174.900 0.068 0.000 1.158 189 G CA -0.311 44.815 45.100 0.042 0.000 0.774 189 G HN 0.232 nan 8.290 nan 0.000 0.545 190 S N -0.940 114.775 115.700 0.025 0.000 2.563 190 S HA 0.020 4.559 4.470 0.114 0.000 0.284 190 S C 1.027 175.758 174.600 0.218 0.000 1.331 190 S CA -0.018 58.185 58.200 0.004 0.000 1.047 190 S CB 0.545 63.705 63.200 -0.068 0.000 0.859 190 S HN 0.511 nan 8.310 nan 0.000 0.514 191 H N 2.360 121.480 119.070 0.084 0.000 2.387 191 H HA -0.049 4.576 4.556 0.114 0.000 0.299 191 H C -0.788 174.715 175.328 0.292 0.000 1.099 191 H CA 1.194 57.394 56.048 0.253 0.000 1.315 191 H CB -1.304 28.643 29.762 0.308 0.000 1.380 191 H HN 0.538 nan 8.280 nan 0.000 0.513 192 P HA -0.140 nan 4.420 nan 0.000 0.215 192 P C 1.295 178.861 177.300 0.444 0.000 1.153 192 P CA 1.383 64.674 63.100 0.317 0.000 0.853 192 P CB 0.043 31.995 31.700 0.419 0.000 0.788 193 R N -0.849 119.894 120.500 0.405 0.000 2.115 193 R HA 0.000 4.409 4.340 0.114 0.000 0.230 193 R C 2.300 178.743 176.300 0.239 0.000 1.111 193 R CA 0.966 57.268 56.100 0.338 0.000 0.976 193 R CB -1.012 29.429 30.300 0.237 0.000 0.870 193 R HN 0.288 nan 8.270 nan 0.000 0.445 194 L N 0.445 121.815 121.223 0.245 0.000 2.046 194 L HA -0.190 4.218 4.340 0.114 0.000 0.208 194 L C 2.425 179.396 176.870 0.169 0.000 1.077 194 L CA 0.775 55.748 54.840 0.222 0.000 0.747 194 L CB -0.458 41.767 42.059 0.276 0.000 0.896 194 L HN 0.161 nan 8.230 nan 0.000 0.432 195 L N 0.295 121.556 121.223 0.063 0.000 2.083 195 L HA -0.134 4.275 4.340 0.114 0.000 0.209 195 L C 2.617 179.491 176.870 0.006 0.000 1.083 195 L CA 1.906 56.618 54.840 -0.214 0.000 0.752 195 L CB -0.702 41.020 42.059 -0.562 0.000 0.899 195 L HN 0.145 nan 8.230 nan 0.000 0.433 196 A N -0.433 122.461 122.820 0.123 0.000 1.902 196 A HA -0.285 4.103 4.320 0.114 0.000 0.217 196 A C 2.440 179.999 177.584 -0.042 0.000 1.181 196 A CA 1.976 53.983 52.037 -0.049 0.000 0.623 196 A CB -0.648 18.377 19.000 0.042 0.000 0.818 196 A HN 0.528 nan 8.150 nan 0.000 0.443 197 K N -0.346 120.077 120.400 0.040 0.000 2.032 197 K HA -0.148 4.241 4.320 0.114 0.000 0.209 197 K C 1.979 178.602 176.600 0.037 0.000 1.048 197 K CA 1.695 58.008 56.287 0.043 0.000 0.927 197 K CB -0.340 32.208 32.500 0.079 0.000 0.712 197 K HN 0.474 nan 8.250 nan 0.000 0.441 198 L N 0.695 121.951 121.223 0.056 0.000 2.017 198 L HA -0.198 4.211 4.340 0.114 0.000 0.208 198 L C 2.194 179.085 176.870 0.034 0.000 1.073 198 L CA 1.006 55.895 54.840 0.081 0.000 0.745 198 L CB -0.262 41.878 42.059 0.134 0.000 0.894 198 L HN 0.215 nan 8.230 nan 0.000 0.432 199 L N 0.452 121.657 121.223 -0.030 0.000 1.990 199 L HA -0.279 4.130 4.340 0.114 0.000 0.213 199 L C 2.587 179.402 176.870 -0.091 0.000 1.072 199 L CA 2.269 57.054 54.840 -0.092 0.000 0.755 199 L CB -0.886 41.025 42.059 -0.246 0.000 0.889 199 L HN 0.452 nan 8.230 nan 0.000 0.432 200 E N -0.072 120.070 120.200 -0.097 0.000 2.085 200 E HA -0.236 4.183 4.350 0.114 0.000 0.194 200 E C 2.051 178.632 176.600 -0.033 0.000 0.994 200 E CA 1.635 57.992 56.400 -0.072 0.000 0.801 200 E CB -0.395 29.269 29.700 -0.059 0.000 0.743 200 E HN 0.370 nan 8.360 nan 0.000 0.453 201 A N 0.107 122.922 122.820 -0.007 0.000 2.024 201 A HA -0.080 4.308 4.320 0.114 0.000 0.220 201 A C 2.009 179.598 177.584 0.009 0.000 1.164 201 A CA 1.457 53.501 52.037 0.011 0.000 0.643 201 A CB -0.367 18.655 19.000 0.036 0.000 0.806 201 A HN 0.414 nan 8.150 nan 0.000 0.451 202 I N -1.505 119.068 120.570 0.005 0.000 3.877 202 I HA 0.395 4.633 4.170 0.114 0.000 0.332 202 I C 1.138 177.249 176.117 -0.010 0.000 1.525 202 I CA 0.494 61.799 61.300 0.008 0.000 1.146 202 I CB -0.289 37.730 38.000 0.032 0.000 1.137 202 I HN 0.446 nan 8.210 nan 0.000 0.424 203 G N 0.793 109.576 108.800 -0.027 0.000 2.136 203 G HA2 -0.219 3.810 3.960 0.114 0.000 0.242 203 G HA3 -0.219 3.810 3.960 0.114 0.000 0.242 203 G C 0.114 174.976 174.900 -0.064 0.000 0.989 203 G CA 0.388 45.464 45.100 -0.039 0.000 0.682 203 G HN 0.367 nan 8.290 nan 0.000 0.522 204 L N -0.299 120.868 121.223 -0.093 0.000 2.334 204 L HA 0.712 5.120 4.340 0.114 0.000 0.272 204 L C 0.431 177.171 176.870 -0.217 0.000 1.020 204 L CA -1.111 53.642 54.840 -0.146 0.000 0.812 204 L CB 1.483 43.448 42.059 -0.156 0.000 1.264 204 L HN 0.112 nan 8.230 nan 0.000 0.439 205 E N 0.701 120.740 120.200 -0.269 0.000 2.277 205 E HA 0.547 4.966 4.350 0.114 0.000 0.274 205 E C -0.658 175.562 176.600 -0.633 0.000 1.022 205 E CA -0.545 55.649 56.400 -0.344 0.000 0.853 205 E CB 1.681 31.229 29.700 -0.254 0.000 1.086 205 E HN 0.609 nan 8.360 nan 0.000 0.397 206 A N 2.952 125.317 122.820 -0.758 0.000 2.511 206 A HA 0.202 4.590 4.320 0.114 0.000 0.340 206 A C -1.012 175.921 177.584 -1.085 0.000 1.396 206 A CA -0.615 50.507 52.037 -1.526 0.000 0.887 206 A CB 0.257 18.428 19.000 -1.381 0.000 1.145 206 A HN 0.473 nan 8.150 nan 0.000 0.497 207 D N 2.153 121.990 120.400 -0.938 0.000 2.359 207 D HA 0.352 5.061 4.640 0.114 0.000 0.230 207 D C 0.113 176.455 176.300 0.071 0.000 1.118 207 D CA -0.463 53.375 54.000 -0.271 0.000 0.844 207 D CB 0.313 40.979 40.800 -0.224 0.000 1.059 207 D HN 0.372 nan 8.370 nan 0.000 0.493 208 F N 1.750 121.916 119.950 0.360 0.000 2.699 208 F HA -0.025 4.570 4.527 0.113 0.000 0.298 208 F C 1.714 177.796 175.800 0.471 0.000 1.154 208 F CA 0.553 58.890 58.000 0.561 0.000 1.457 208 F CB 0.229 39.483 39.000 0.424 0.000 1.106 208 F HN 0.350 nan 8.300 nan 0.000 0.585 209 Q N 0.078 120.118 119.800 0.402 0.000 2.189 209 Q HA 0.358 4.767 4.340 0.114 0.000 0.221 209 Q C 0.419 176.560 176.000 0.234 0.000 0.848 209 Q CA -0.192 55.791 55.803 0.300 0.000 1.007 209 Q CB 0.291 29.134 28.738 0.175 0.000 1.116 209 Q HN 0.175 nan 8.270 nan 0.000 0.481 210 A N 0.234 123.158 122.820 0.173 0.000 2.531 210 A HA 0.351 4.739 4.320 0.114 0.000 0.236 210 A C -0.291 177.522 177.584 0.383 0.000 1.062 210 A CA 0.052 52.134 52.037 0.075 0.000 0.760 210 A CB 0.455 19.168 19.000 -0.479 0.000 0.995 210 A HN 0.147 nan 8.150 nan 0.000 0.501 211 V N 2.783 122.980 119.914 0.471 0.000 2.482 211 V HA 0.330 4.519 4.120 0.114 0.000 0.295 211 V C 0.446 176.830 176.094 0.484 0.000 1.026 211 V CA -0.478 62.117 62.300 0.492 0.000 0.856 211 V CB 1.490 33.464 31.823 0.252 0.000 1.001 211 V HN 1.036 nan 8.190 nan 0.000 0.424 212 S N 3.892 119.792 115.700 0.334 0.000 2.576 212 S HA 0.538 5.077 4.470 0.114 0.000 0.276 212 S C 0.425 174.982 174.600 -0.070 0.000 1.339 212 S CA 0.258 58.273 58.200 -0.308 0.000 1.039 212 S CB 0.767 63.457 63.200 -0.850 0.000 0.902 212 S HN 1.036 nan 8.310 nan 0.000 0.516 216 E N 0.805 120.942 120.200 -0.104 0.000 2.150 216 E HA -0.126 4.293 4.350 0.114 0.000 0.193 216 E C 1.823 178.232 176.600 -0.319 0.000 0.985 216 E CA 1.452 57.796 56.400 -0.094 0.000 0.814 216 E CB 0.030 29.748 29.700 0.030 0.000 0.752 216 E HN 0.590 nan 8.360 nan 0.000 0.466 217 E N 0.533 120.435 120.200 -0.497 0.000 2.072 217 E HA -0.146 4.273 4.350 0.114 0.000 0.190 217 E C 1.922 178.143 176.600 -0.631 0.000 0.982 217 E CA 0.807 56.651 56.400 -0.925 0.000 0.803 217 E CB -0.059 29.260 29.700 -0.635 0.000 0.755 217 E HN 0.220 nan 8.360 nan 0.000 0.453 218 I N 1.076 121.300 120.570 -0.576 0.000 2.163 218 I HA -0.306 3.933 4.170 0.114 0.000 0.243 218 I C 2.556 178.429 176.117 -0.407 0.000 1.085 218 I CA 1.197 62.087 61.300 -0.683 0.000 1.347 218 I CB -0.341 37.237 38.000 -0.703 0.000 1.044 218 I HN 0.223 nan 8.210 nan 0.000 0.408 219 A N -0.078 122.569 122.820 -0.289 0.000 1.902 219 A HA -0.293 4.096 4.320 0.114 0.000 0.217 219 A C 2.280 179.792 177.584 -0.120 0.000 1.181 219 A CA 1.659 53.595 52.037 -0.168 0.000 0.623 219 A CB -1.056 17.904 19.000 -0.067 0.000 0.818 219 A HN 0.524 nan 8.150 nan 0.000 0.443 220 Y N 0.498 120.625 120.300 -0.288 0.000 2.114 220 Y HA -0.186 4.432 4.550 0.113 0.000 0.284 220 Y C 2.017 177.839 175.900 -0.130 0.000 1.143 220 Y CA 2.063 60.018 58.100 -0.241 0.000 1.135 220 Y CB -0.339 37.849 38.460 -0.454 0.000 0.980 220 Y HN 0.219 nan 8.280 nan 0.000 0.499 221 L N -0.014 121.145 121.223 -0.108 0.000 2.056 221 L HA -0.250 4.159 4.340 0.114 0.000 0.207 221 L C 2.215 179.071 176.870 -0.022 0.000 1.078 221 L CA 1.280 56.102 54.840 -0.030 0.000 0.749 221 L CB -0.737 41.385 42.059 0.105 0.000 0.901 221 L HN 0.251 nan 8.230 nan 0.000 0.433 222 N N 0.389 119.072 118.700 -0.028 0.000 2.069 222 N HA -0.229 4.579 4.740 0.114 0.000 0.191 222 N C 1.689 177.197 175.510 -0.003 0.000 1.031 222 N CA 1.677 54.750 53.050 0.038 0.000 0.852 222 N CB -0.552 37.941 38.487 0.010 0.000 1.018 222 N HN 0.304 nan 8.380 nan 0.000 0.423 223 N N 0.903 119.552 118.700 -0.084 0.000 2.142 223 N HA -0.080 4.729 4.740 0.114 0.000 0.186 223 N C 1.748 177.185 175.510 -0.121 0.000 1.023 223 N CA 0.888 53.873 53.050 -0.109 0.000 0.852 223 N CB 0.029 38.447 38.487 -0.115 0.000 0.998 223 N HN 0.160 nan 8.380 nan 0.000 0.424 224 R N -0.200 120.200 120.500 -0.166 0.000 2.073 224 R HA -0.070 4.339 4.340 0.114 0.000 0.234 224 R C 2.018 178.400 176.300 0.137 0.000 1.134 224 R CA 1.455 57.540 56.100 -0.026 0.000 0.952 224 R CB -0.421 29.823 30.300 -0.092 0.000 0.850 224 R HN 0.313 nan 8.270 nan 0.000 0.433 225 A N 1.111 123.971 122.820 0.067 0.000 1.883 225 A HA -0.220 4.169 4.320 0.114 0.000 0.217 225 A C 2.181 179.779 177.584 0.024 0.000 1.186 225 A CA 1.582 53.673 52.037 0.089 0.000 0.624 225 A CB -0.659 18.394 19.000 0.089 0.000 0.822 225 A HN 0.408 nan 8.150 nan 0.000 0.444 226 R N -0.336 120.072 120.500 -0.153 0.000 2.096 226 R HA -0.168 4.241 4.340 0.114 0.000 0.240 226 R C 2.301 178.385 176.300 -0.360 0.000 1.139 226 R CA 1.724 57.461 56.100 -0.605 0.000 0.952 226 R CB -0.465 29.227 30.300 -1.013 0.000 0.854 226 R HN 0.445 nan 8.270 nan 0.000 0.436 227 A N 0.264 122.971 122.820 -0.189 0.000 1.877 227 A HA -0.137 4.252 4.320 0.114 0.000 0.216 227 A C 1.992 179.543 177.584 -0.054 0.000 1.186 227 A CA 1.264 53.241 52.037 -0.100 0.000 0.620 227 A CB -0.774 18.173 19.000 -0.088 0.000 0.822 227 A HN 0.404 nan 8.150 nan 0.000 0.443 228 F N -0.203 119.744 119.950 -0.005 0.000 2.333 228 F HA -0.063 4.532 4.527 0.114 0.000 0.300 228 F C 2.445 178.256 175.800 0.020 0.000 1.083 228 F CA 1.407 59.421 58.000 0.024 0.000 1.395 228 F CB -0.055 38.957 39.000 0.019 0.000 1.056 228 F HN 0.120 nan 8.300 nan 0.000 0.529 229 R N -1.580 119.005 120.500 0.143 0.000 2.300 229 R HA -0.008 4.401 4.340 0.114 0.000 0.199 229 R C 0.595 176.911 176.300 0.026 0.000 0.920 229 R CA -0.076 56.071 56.100 0.079 0.000 1.046 229 R CB -0.264 30.075 30.300 0.065 0.000 0.984 229 R HN 0.157 nan 8.270 nan 0.000 0.493 230 H N 0.330 119.341 119.070 -0.097 0.000 2.928 230 H HA 0.014 4.638 4.556 0.114 0.000 0.338 230 H C 0.916 176.222 175.328 -0.036 0.000 1.047 230 H CA 0.508 56.457 56.048 -0.165 0.000 1.435 230 H CB 1.264 30.831 29.762 -0.326 0.000 1.428 230 H HN 0.149 nan 8.280 nan 0.000 0.590 231 A N 4.731 127.507 122.820 -0.073 0.000 2.019 231 A HA -0.114 4.275 4.320 0.114 0.000 0.219 231 A C 0.840 178.564 177.584 0.234 0.000 1.164 231 A CA 1.006 53.082 52.037 0.065 0.000 0.644 231 A CB -0.063 18.921 19.000 -0.026 0.000 0.805 231 A HN 0.790 nan 8.150 nan 0.000 0.449 232 E N 0.300 120.813 120.200 0.521 0.000 2.046 232 E HA 0.277 4.696 4.350 0.114 0.000 0.279 232 E C 0.990 177.803 176.600 0.355 0.000 0.989 232 E CA -0.051 56.584 56.400 0.392 0.000 0.798 232 E CB 1.429 31.375 29.700 0.411 0.000 1.086 232 E HN 0.287 nan 8.360 nan 0.000 0.399 233 V N 1.599 121.658 119.914 0.243 0.000 2.913 233 V HA -0.100 4.089 4.120 0.114 0.000 0.260 233 V C 1.820 178.046 176.094 0.220 0.000 1.098 233 V CA 1.737 64.156 62.300 0.198 0.000 1.121 233 V CB -0.720 31.180 31.823 0.129 0.000 0.714 233 V HN 0.750 nan 8.190 nan 0.000 0.487 234 G N -0.237 108.727 108.800 0.273 0.000 2.503 234 G HA2 -0.290 3.739 3.960 0.114 0.000 0.221 234 G HA3 -0.290 3.739 3.960 0.114 0.000 0.221 234 G C 1.120 175.942 174.900 -0.129 0.000 1.131 234 G CA 1.159 46.340 45.100 0.135 0.000 0.756 234 G HN 0.676 nan 8.290 nan 0.000 0.572 235 W N 0.545 121.710 121.300 -0.226 0.000 2.379 235 W HA 0.132 4.860 4.660 0.113 0.000 0.307 235 W C 2.831 179.115 176.519 -0.392 0.000 1.200 235 W CA 1.136 58.269 57.345 -0.353 0.000 1.297 235 W CB -0.685 28.526 29.460 -0.416 0.000 1.140 235 W HN 0.164 nan 8.180 nan 0.000 0.507 236 G N -0.093 108.649 108.800 -0.095 0.000 2.421 236 G HA2 -0.164 3.865 3.960 0.114 0.000 0.217 236 G HA3 -0.164 3.865 3.960 0.114 0.000 0.217 236 G C 1.487 176.141 174.900 -0.410 0.000 1.143 236 G CA 0.651 45.471 45.100 -0.466 0.000 0.784 236 G HN 0.161 nan 8.290 nan 0.000 0.541 237 L N 0.651 121.825 121.223 -0.080 0.000 2.083 237 L HA -0.040 4.368 4.340 0.114 0.000 0.209 237 L C 3.364 180.291 176.870 0.094 0.000 1.083 237 L CA 0.886 55.812 54.840 0.144 0.000 0.752 237 L CB -0.305 41.975 42.059 0.369 0.000 0.899 237 L HN 0.301 nan 8.230 nan 0.000 0.433 238 A N -0.236 122.318 122.820 -0.444 0.000 1.858 238 A HA -0.157 4.231 4.320 0.114 0.000 0.216 238 A C 2.306 179.582 177.584 -0.515 0.000 1.190 238 A CA 1.899 53.284 52.037 -1.087 0.000 0.617 238 A CB -0.854 17.273 19.000 -1.456 0.000 0.827 238 A HN 0.177 nan 8.150 nan 0.000 0.443 239 V N -1.306 118.301 119.914 -0.512 0.000 2.343 239 V HA -0.224 3.965 4.120 0.114 0.000 0.247 239 V C 2.281 178.241 176.094 -0.223 0.000 1.051 239 V CA 2.021 64.015 62.300 -0.509 0.000 1.036 239 V CB -0.996 30.512 31.823 -0.525 0.000 0.654 239 V HN 0.584 nan 8.190 nan 0.000 0.451 240 F N 0.237 120.038 119.950 -0.247 0.000 2.126 240 F HA -0.263 4.330 4.527 0.109 0.000 0.299 240 F C 2.352 178.221 175.800 0.116 0.000 1.096 240 F CA 2.045 60.089 58.000 0.073 0.000 1.255 240 F CB -0.539 38.524 39.000 0.105 0.000 0.997 240 F HN 0.275 nan 8.300 nan 0.000 0.479 241 Y N 0.179 120.557 120.300 0.130 0.000 2.097 241 Y HA -0.240 4.378 4.550 0.113 0.000 0.282 241 Y C 2.192 178.106 175.900 0.024 0.000 1.152 241 Y CA 2.085 60.295 58.100 0.183 0.000 1.136 241 Y CB -0.814 37.894 38.460 0.413 0.000 0.975 241 Y HN 0.134 nan 8.280 nan 0.000 0.498 242 I N 0.089 120.543 120.570 -0.194 0.000 2.546 242 I HA -0.162 4.077 4.170 0.114 0.000 0.255 242 I C 2.322 178.335 176.117 -0.172 0.000 1.163 242 I CA 2.015 63.137 61.300 -0.296 0.000 1.457 242 I CB -0.494 37.318 38.000 -0.314 0.000 1.092 242 I HN 0.542 nan 8.210 nan 0.000 0.434 243 T N -4.090 110.372 114.554 -0.152 0.000 3.040 243 T HA 0.135 4.554 4.350 0.114 0.000 0.252 243 T C 1.578 176.245 174.700 -0.056 0.000 1.064 243 T CA 0.388 62.479 62.100 -0.015 0.000 1.110 243 T CB 0.055 68.976 68.868 0.088 0.000 0.921 243 T HN 0.206 nan 8.240 nan 0.000 0.480 244 E N 0.420 120.462 120.200 -0.264 0.000 2.399 244 E HA 0.362 4.781 4.350 0.114 0.000 0.206 244 E C 2.089 178.577 176.600 -0.187 0.000 0.812 244 E CA 0.146 56.364 56.400 -0.304 0.000 1.138 244 E CB 0.231 29.415 29.700 -0.859 0.000 1.140 244 E HN 0.402 nan 8.360 nan 0.000 0.536 245 L N 0.938 122.037 121.223 -0.206 0.000 2.127 245 L HA 0.084 4.493 4.340 0.114 0.000 0.203 245 L C 0.840 177.654 176.870 -0.094 0.000 1.080 245 L CA 0.459 55.281 54.840 -0.031 0.000 0.768 245 L CB 0.189 42.369 42.059 0.202 0.000 0.924 245 L HN -0.174 nan 8.230 nan 0.000 0.444 246 V N 1.262 121.021 119.914 -0.259 0.000 2.408 246 V HA 0.150 4.339 4.120 0.114 0.000 0.267 246 V C 0.595 176.660 176.094 -0.048 0.000 1.047 246 V CA -0.280 61.903 62.300 -0.195 0.000 0.937 246 V CB 1.478 33.106 31.823 -0.326 0.000 0.999 246 V HN -0.103 nan 8.190 nan 0.000 0.472 251 H N -0.179 118.970 119.070 0.130 0.000 2.389 251 H HA 0.028 4.655 4.556 0.118 0.000 0.299 251 H C 1.119 176.522 175.328 0.126 0.000 1.081 251 H CA 1.748 57.904 56.048 0.179 0.000 1.345 251 H CB 0.277 30.176 29.762 0.229 0.000 1.393 251 H HN 0.755 nan 8.280 nan 0.000 0.520 252 E N 1.254 121.573 120.200 0.200 0.000 2.077 252 E HA -0.143 4.275 4.350 0.114 0.000 0.193 252 E C 2.119 178.789 176.600 0.117 0.000 0.989 252 E CA 0.837 57.332 56.400 0.159 0.000 0.800 252 E CB 0.195 29.954 29.700 0.099 0.000 0.746 252 E HN 0.253 nan 8.360 nan 0.000 0.452 253 K N 0.075 120.492 120.400 0.028 0.000 2.167 253 K HA -0.022 4.367 4.320 0.114 0.000 0.203 253 K C 2.176 178.728 176.600 -0.081 0.000 1.052 253 K CA 0.377 56.624 56.287 -0.066 0.000 0.956 253 K CB 0.048 32.471 32.500 -0.128 0.000 0.735 253 K HN 0.158 nan 8.250 nan 0.000 0.451 254 L N 0.091 121.260 121.223 -0.090 0.000 2.109 254 L HA -0.161 4.247 4.340 0.114 0.000 0.207 254 L C 2.195 178.955 176.870 -0.184 0.000 1.086 254 L CA 1.101 55.797 54.840 -0.240 0.000 0.760 254 L CB -0.232 41.536 42.059 -0.483 0.000 0.910 254 L HN 0.252 nan 8.230 nan 0.000 0.437 255 Y N 0.407 120.615 120.300 -0.154 0.000 2.145 255 Y HA -0.272 4.349 4.550 0.119 0.000 0.286 255 Y C 2.662 178.548 175.900 -0.024 0.000 1.145 255 Y CA 1.553 59.647 58.100 -0.009 0.000 1.148 255 Y CB -0.015 38.505 38.460 0.100 0.000 0.981 255 Y HN 0.009 nan 8.280 nan 0.000 0.507 256 R N 0.059 120.499 120.500 -0.100 0.000 2.148 256 R HA -0.120 4.289 4.340 0.114 0.000 0.227 256 R C 2.435 178.621 176.300 -0.189 0.000 1.103 256 R CA 0.841 56.827 56.100 -0.191 0.000 0.983 256 R CB -0.462 29.784 30.300 -0.090 0.000 0.874 256 R HN 0.477 nan 8.270 nan 0.000 0.451 257 A N 1.224 123.945 122.820 -0.164 0.000 1.898 257 A HA -0.111 4.278 4.320 0.114 0.000 0.216 257 A C 2.144 179.640 177.584 -0.147 0.000 1.181 257 A CA 1.044 52.986 52.037 -0.157 0.000 0.620 257 A CB -0.412 18.491 19.000 -0.163 0.000 0.819 257 A HN 0.161 nan 8.150 nan 0.000 0.442 258 L N -0.797 120.338 121.223 -0.147 0.000 2.056 258 L HA -0.144 4.265 4.340 0.114 0.000 0.207 258 L C 2.524 179.323 176.870 -0.119 0.000 1.078 258 L CA 0.864 55.646 54.840 -0.096 0.000 0.749 258 L CB -0.523 41.528 42.059 -0.013 0.000 0.901 258 L HN 0.345 nan 8.230 nan 0.000 0.433 259 L N -0.649 120.444 121.223 -0.216 0.000 2.046 259 L HA -0.247 4.162 4.340 0.114 0.000 0.208 259 L C 2.650 179.439 176.870 -0.134 0.000 1.077 259 L CA 1.339 56.056 54.840 -0.205 0.000 0.747 259 L CB -0.484 41.382 42.059 -0.322 0.000 0.896 259 L HN 0.328 nan 8.230 nan 0.000 0.432 260 Q N -0.139 119.580 119.800 -0.135 0.000 2.364 260 Q HA -0.106 4.303 4.340 0.114 0.000 0.207 260 Q C 1.416 177.367 176.000 -0.081 0.000 0.970 260 Q CA 1.000 56.742 55.803 -0.102 0.000 0.888 260 Q CB 0.119 28.792 28.738 -0.108 0.000 0.951 260 Q HN 0.522 nan 8.270 nan 0.000 0.469 261 A N -1.011 121.762 122.820 -0.079 0.000 2.577 261 A HA 0.446 4.834 4.320 0.114 0.000 0.280 261 A C 1.120 178.681 177.584 -0.038 0.000 1.331 261 A CA 0.483 52.487 52.037 -0.056 0.000 0.935 261 A CB -0.117 18.850 19.000 -0.055 0.000 1.082 261 A HN 0.466 nan 8.150 nan 0.000 0.525 262 G N -0.985 107.787 108.800 -0.046 0.000 2.234 262 G HA2 -0.206 3.822 3.960 0.114 0.000 0.260 262 G HA3 -0.206 3.822 3.960 0.114 0.000 0.260 262 G C 0.118 175.006 174.900 -0.020 0.000 0.987 262 G CA 0.214 45.297 45.100 -0.029 0.000 0.625 262 G HN 0.376 nan 8.290 nan 0.000 0.532 263 L N 2.508 123.719 121.223 -0.021 0.000 2.455 263 L HA 0.435 4.844 4.340 0.114 0.000 0.272 263 L C 1.687 178.553 176.870 -0.006 0.000 1.174 263 L CA 0.601 55.442 54.840 0.001 0.000 0.869 263 L CB 0.425 42.500 42.059 0.026 0.000 1.130 263 L HN 0.647 nan 8.230 nan 0.000 0.474 264 S N 2.978 118.689 115.700 0.019 0.000 2.617 264 S HA 0.124 4.663 4.470 0.114 0.000 0.255 264 S C 1.003 175.632 174.600 0.047 0.000 1.318 264 S CA -0.411 57.802 58.200 0.022 0.000 0.978 264 S CB 0.673 63.892 63.200 0.031 0.000 0.961 264 S HN 0.613 nan 8.310 nan 0.000 0.582 265 E N 0.088 120.329 120.200 0.069 0.000 2.152 265 E HA -0.104 4.314 4.350 0.114 0.000 0.192 265 E C 1.385 178.097 176.600 0.188 0.000 0.983 265 E CA 1.070 57.563 56.400 0.155 0.000 0.818 265 E CB -0.271 29.531 29.700 0.169 0.000 0.758 265 E HN 0.826 nan 8.360 nan 0.000 0.467 266 D N 1.254 121.726 120.400 0.121 0.000 2.117 266 D HA -0.186 4.523 4.640 0.114 0.000 0.197 266 D C 1.964 178.337 176.300 0.123 0.000 0.987 266 D CA 1.262 55.326 54.000 0.107 0.000 0.829 266 D CB 0.129 40.973 40.800 0.074 0.000 0.961 266 D HN 0.093 nan 8.370 nan 0.000 0.460 267 Q N -0.588 119.281 119.800 0.115 0.000 2.124 267 Q HA -0.033 4.375 4.340 0.114 0.000 0.202 267 Q C 1.588 177.697 176.000 0.182 0.000 0.977 267 Q CA 1.366 57.241 55.803 0.119 0.000 0.850 267 Q CB -0.052 28.739 28.738 0.087 0.000 0.901 267 Q HN 0.330 nan 8.270 nan 0.000 0.429 268 A N 0.231 123.196 122.820 0.241 0.000 2.379 268 A HA 0.003 4.392 4.320 0.114 0.000 0.236 268 A C 1.462 179.313 177.584 0.445 0.000 1.272 268 A CA -0.093 52.175 52.037 0.385 0.000 0.886 268 A CB -0.100 19.122 19.000 0.370 0.000 0.962 268 A HN 0.334 nan 8.150 nan 0.000 0.504 269 E N -0.635 119.734 120.200 0.282 0.000 2.114 269 E HA -0.302 4.116 4.350 0.114 0.000 0.199 269 E C 1.503 178.150 176.600 0.078 0.000 1.008 269 E CA 1.825 58.314 56.400 0.149 0.000 0.810 269 E CB -0.329 29.432 29.700 0.103 0.000 0.739 269 E HN 0.737 nan 8.360 nan 0.000 0.456 270 Y N 0.073 120.381 120.300 0.013 0.000 2.096 270 Y HA -0.359 4.260 4.550 0.115 0.000 0.278 270 Y C 1.757 177.577 175.900 -0.133 0.000 1.192 270 Y CA 2.409 60.443 58.100 -0.110 0.000 1.143 270 Y CB -0.696 37.654 38.460 -0.184 0.000 0.963 270 Y HN 0.186 nan 8.280 nan 0.000 0.505 271 Y N -0.021 120.312 120.300 0.053 0.000 2.220 271 Y HA -0.171 4.449 4.550 0.116 0.000 0.291 271 Y C 2.697 178.464 175.900 -0.222 0.000 1.129 271 Y CA 1.684 59.766 58.100 -0.029 0.000 1.161 271 Y CB -0.406 38.221 38.460 0.279 0.000 0.997 271 Y HN 0.047 nan 8.280 nan 0.000 0.522 272 K N 0.624 120.845 120.400 -0.298 0.000 2.063 272 K HA -0.186 4.202 4.320 0.114 0.000 0.208 272 K C 1.897 178.295 176.600 -0.338 0.000 1.048 272 K CA 1.866 57.803 56.287 -0.584 0.000 0.928 272 K CB -0.305 31.743 32.500 -0.753 0.000 0.713 272 K HN 0.329 nan 8.250 nan 0.000 0.442 273 V N -1.906 117.805 119.914 -0.338 0.000 3.141 273 V HA -0.088 4.101 4.120 0.114 0.000 0.265 273 V C 1.044 176.812 176.094 -0.544 0.000 1.126 273 V CA 1.366 63.422 62.300 -0.406 0.000 1.141 273 V CB -0.752 30.795 31.823 -0.461 0.000 0.743 273 V HN 0.284 nan 8.190 nan 0.000 0.492 274 H N -0.029 118.764 119.070 -0.463 0.000 2.553 274 H HA 0.450 5.079 4.556 0.122 0.000 0.265 274 H C 0.816 175.995 175.328 -0.249 0.000 0.964 274 H CA -0.180 55.582 56.048 -0.476 0.000 1.156 274 H CB -0.091 29.090 29.762 -0.968 0.000 1.411 274 H HN 0.396 nan 8.280 nan 0.000 0.558 275 I N 1.114 121.640 120.570 -0.073 0.000 2.668 275 I HA -0.029 4.210 4.170 0.114 0.000 0.285 275 I C 0.305 176.426 176.117 0.006 0.000 1.168 275 I CA 0.450 61.761 61.300 0.019 0.000 1.424 275 I CB 0.405 38.396 38.000 -0.015 0.000 1.377 275 I HN 0.095 nan 8.210 nan 0.000 0.560 276 S N 6.394 122.125 115.700 0.051 0.000 2.603 276 S HA 0.442 4.980 4.470 0.114 0.000 0.274 276 S C 0.184 174.812 174.600 0.047 0.000 1.168 276 S CA -0.763 57.461 58.200 0.040 0.000 0.963 276 S CB 1.101 64.330 63.200 0.048 0.000 1.078 276 S HN 0.572 nan 8.310 nan 0.000 0.477 277 L N 3.648 124.892 121.223 0.034 0.000 2.567 277 L HA 0.291 4.699 4.340 0.114 0.000 0.225 277 L C 0.233 177.120 176.870 0.028 0.000 1.119 277 L CA 0.051 54.908 54.840 0.029 0.000 0.871 277 L CB 0.146 42.218 42.059 0.022 0.000 1.036 277 L HN 0.437 nan 8.230 nan 0.000 0.459 278 V N 2.970 122.904 119.914 0.034 0.000 2.529 278 V HA 0.068 4.257 4.120 0.114 0.000 0.292 278 V C -1.648 174.461 176.094 0.026 0.000 1.028 278 V CA -1.177 61.144 62.300 0.035 0.000 1.074 278 V CB 0.145 31.998 31.823 0.050 0.000 0.958 278 V HN 0.093 nan 8.190 nan 0.000 0.481 279 P HA 0.137 nan 4.420 nan 0.000 0.268 279 P C -2.265 175.018 177.300 -0.028 0.000 1.204 279 P CA -1.411 61.678 63.100 -0.017 0.000 0.768 279 P CB 0.400 32.081 31.700 -0.032 0.000 0.842 280 P HA -0.143 nan 4.420 nan 0.000 0.216 280 P C 1.374 178.590 177.300 -0.139 0.000 1.154 280 P CA 1.760 64.835 63.100 -0.041 0.000 0.865 280 P CB -0.055 31.615 31.700 -0.049 0.000 0.789 281 R N -1.114 119.159 120.500 -0.378 0.000 2.280 281 R HA 0.138 4.546 4.340 0.114 0.000 0.207 281 R C 1.848 178.096 176.300 -0.086 0.000 1.043 281 R CA 0.877 56.609 56.100 -0.612 0.000 1.006 281 R CB -0.414 29.478 30.300 -0.680 0.000 0.885 281 R HN 0.162 nan 8.270 nan 0.000 0.467 282 A N 1.018 123.835 122.820 -0.005 0.000 2.218 282 A HA 0.053 4.441 4.320 0.114 0.000 0.209 282 A C 0.356 178.018 177.584 0.131 0.000 1.168 282 A CA 0.164 52.245 52.037 0.072 0.000 0.804 282 A CB 0.173 19.200 19.000 0.045 0.000 0.834 282 A HN 0.069 nan 8.150 nan 0.000 0.482 283 K N 0.226 120.730 120.400 0.172 0.000 2.249 283 K HA 0.271 4.659 4.320 0.114 0.000 0.280 283 K C 0.649 177.413 176.600 0.273 0.000 1.033 283 K CA -0.580 55.837 56.287 0.217 0.000 0.946 283 K CB 0.910 33.553 32.500 0.239 0.000 1.005 283 K HN 0.196 nan 8.250 nan 0.000 0.469 284 R N 1.846 122.481 120.500 0.225 0.000 2.127 284 R HA -0.185 4.223 4.340 0.114 0.000 0.238 284 R C 1.147 177.576 176.300 0.215 0.000 1.134 284 R CA 1.629 57.848 56.100 0.197 0.000 0.975 284 R CB 0.028 30.418 30.300 0.149 0.000 0.865 284 R HN 0.608 nan 8.270 nan 0.000 0.447 285 E N -0.252 120.115 120.200 0.279 0.000 2.268 285 E HA -0.190 4.229 4.350 0.114 0.000 0.195 285 E C 1.368 178.147 176.600 0.298 0.000 0.995 285 E CA 0.568 57.127 56.400 0.265 0.000 0.836 285 E CB -0.271 29.671 29.700 0.403 0.000 0.763 285 E HN 0.455 nan 8.360 nan 0.000 0.491 286 W N 1.754 123.173 121.300 0.197 0.000 2.374 286 W HA -0.245 4.481 4.660 0.111 0.000 0.288 286 W C 1.144 177.710 176.519 0.078 0.000 1.218 286 W CA 1.384 58.834 57.345 0.174 0.000 1.245 286 W CB 0.006 29.571 29.460 0.176 0.000 1.126 286 W HN 0.186 nan 8.180 nan 0.000 0.545 287 Q N 0.281 120.065 119.800 -0.027 0.000 2.181 287 Q HA -0.246 4.163 4.340 0.114 0.000 0.205 287 Q C 2.137 177.961 176.000 -0.293 0.000 0.980 287 Q CA 1.627 57.329 55.803 -0.169 0.000 0.862 287 Q CB -0.438 28.277 28.738 -0.039 0.000 0.905 287 Q HN 0.243 nan 8.270 nan 0.000 0.429 288 L N -0.120 120.968 121.223 -0.225 0.000 2.131 288 L HA -0.167 4.242 4.340 0.114 0.000 0.210 288 L C 1.973 178.588 176.870 -0.425 0.000 1.092 288 L CA 1.523 56.212 54.840 -0.252 0.000 0.759 288 L CB -0.288 41.688 42.059 -0.138 0.000 0.903 288 L HN 0.224 nan 8.230 nan 0.000 0.435 289 I N -1.397 118.854 120.570 -0.531 0.000 2.296 289 I HA -0.162 4.076 4.170 0.114 0.000 0.242 289 I C 2.573 178.108 176.117 -0.970 0.000 1.087 289 I CA 0.912 61.770 61.300 -0.736 0.000 1.393 289 I CB -0.502 37.036 38.000 -0.771 0.000 1.093 289 I HN 0.150 nan 8.210 nan 0.000 0.421 290 A N 1.862 124.015 122.820 -1.112 0.000 1.917 290 A HA -0.272 4.117 4.320 0.114 0.000 0.219 290 A C 2.258 179.532 177.584 -0.517 0.000 1.182 290 A CA 2.443 54.022 52.037 -0.764 0.000 0.633 290 A CB -0.682 17.981 19.000 -0.561 0.000 0.819 290 A HN 0.528 nan 8.150 nan 0.000 0.448 291 R N -0.296 119.915 120.500 -0.482 0.000 2.189 291 R HA 0.027 4.435 4.340 0.114 0.000 0.218 291 R C 1.704 177.730 176.300 -0.456 0.000 1.074 291 R CA 1.577 57.453 56.100 -0.374 0.000 0.991 291 R CB -0.455 29.677 30.300 -0.280 0.000 0.883 291 R HN 0.467 nan 8.270 nan 0.000 0.457 292 R N 0.268 120.336 120.500 -0.719 0.000 2.297 292 R HA 0.273 4.682 4.340 0.114 0.000 0.197 292 R C 1.814 177.661 176.300 -0.755 0.000 0.943 292 R CA 0.429 55.983 56.100 -0.911 0.000 1.038 292 R CB -0.176 29.084 30.300 -1.732 0.000 0.957 292 R HN 0.230 nan 8.270 nan 0.000 0.484 293 I N 1.718 121.897 120.570 -0.652 0.000 2.185 293 I HA -0.243 3.995 4.170 0.114 0.000 0.246 293 I C -0.807 175.131 176.117 -0.298 0.000 1.088 293 I CA 1.510 62.496 61.300 -0.523 0.000 1.347 293 I CB -0.916 36.765 38.000 -0.531 0.000 1.041 293 I HN 0.048 nan 8.210 nan 0.000 0.415 294 P HA -0.125 nan 4.420 nan 0.000 0.225 294 P C 0.123 177.361 177.300 -0.102 0.000 1.148 294 P CA 1.093 64.108 63.100 -0.142 0.000 0.779 294 P CB -0.254 31.370 31.700 -0.128 0.000 0.780 295 D N -0.403 119.936 120.400 -0.102 0.000 2.339 295 D HA 0.006 4.715 4.640 0.114 0.000 0.241 295 D C 1.193 177.500 176.300 0.011 0.000 1.183 295 D CA -0.270 53.708 54.000 -0.036 0.000 0.859 295 D CB 0.824 41.604 40.800 -0.033 0.000 1.067 295 D HN -0.266 nan 8.370 nan 0.000 0.484 296 V N 4.111 124.021 119.914 -0.006 0.000 2.469 296 V HA -0.253 3.936 4.120 0.114 0.000 0.251 296 V C 1.794 177.885 176.094 -0.004 0.000 1.064 296 V CA 1.939 64.235 62.300 -0.007 0.000 1.066 296 V CB -0.171 31.647 31.823 -0.008 0.000 0.667 296 V HN 0.528 nan 8.190 nan 0.000 0.461 297 Q N -0.744 119.067 119.800 0.018 0.000 2.119 297 Q HA -0.132 4.277 4.340 0.114 0.000 0.201 297 Q C 1.853 177.861 176.000 0.014 0.000 0.972 297 Q CA 2.198 58.013 55.803 0.019 0.000 0.847 297 Q CB -0.605 28.159 28.738 0.043 0.000 0.903 297 Q HN 0.793 nan 8.270 nan 0.000 0.433 298 F N 0.998 120.895 119.950 -0.088 0.000 2.102 298 F HA -0.225 4.370 4.527 0.114 0.000 0.298 298 F C 1.882 177.617 175.800 -0.107 0.000 1.105 298 F CA 1.639 59.573 58.000 -0.110 0.000 1.239 298 F CB -0.183 38.716 39.000 -0.168 0.000 0.991 298 F HN 0.079 nan 8.300 nan 0.000 0.474 299 Q N 0.094 119.727 119.800 -0.279 0.000 2.084 299 Q HA -0.209 4.200 4.340 0.114 0.000 0.202 299 Q C 1.955 177.832 176.000 -0.205 0.000 0.978 299 Q CA 1.525 57.153 55.803 -0.292 0.000 0.844 299 Q CB -0.388 28.309 28.738 -0.068 0.000 0.898 299 Q HN 0.454 nan 8.270 nan 0.000 0.426 300 N N 0.560 119.154 118.700 -0.177 0.000 2.142 300 N HA -0.115 4.694 4.740 0.114 0.000 0.186 300 N C 1.656 176.954 175.510 -0.354 0.000 1.023 300 N CA 1.345 54.287 53.050 -0.180 0.000 0.852 300 N CB -0.321 38.103 38.487 -0.105 0.000 0.998 300 N HN 0.226 nan 8.380 nan 0.000 0.424 301 A N 0.521 123.073 122.820 -0.447 0.000 1.877 301 A HA -0.126 4.263 4.320 0.114 0.000 0.216 301 A C 2.176 179.144 177.584 -1.027 0.000 1.186 301 A CA 0.982 52.500 52.037 -0.865 0.000 0.620 301 A CB -1.058 17.580 19.000 -0.604 0.000 0.822 301 A HN 0.281 nan 8.150 nan 0.000 0.443 302 F N 0.398 119.822 119.950 -0.876 0.000 2.069 302 F HA -0.179 4.415 4.527 0.113 0.000 0.298 302 F C 2.024 177.515 175.800 -0.515 0.000 1.113 302 F CA 2.009 59.579 58.000 -0.716 0.000 1.214 302 F CB -0.169 38.339 39.000 -0.820 0.000 0.978 302 F HN 0.139 nan 8.300 nan 0.000 0.474 303 L N -0.981 120.147 121.223 -0.158 0.000 2.109 303 L HA -0.185 4.223 4.340 0.114 0.000 0.207 303 L C 2.318 179.034 176.870 -0.257 0.000 1.086 303 L CA 1.547 56.313 54.840 -0.123 0.000 0.760 303 L CB -1.011 41.025 42.059 -0.038 0.000 0.910 303 L HN 0.121 nan 8.230 nan 0.000 0.437 304 T N -1.292 113.023 114.554 -0.399 0.000 2.746 304 T HA -0.218 4.200 4.350 0.114 0.000 0.267 304 T C 2.155 176.562 174.700 -0.488 0.000 1.039 304 T CA 1.791 63.639 62.100 -0.421 0.000 1.142 304 T CB -0.167 68.385 68.868 -0.525 0.000 0.866 304 T HN 0.262 nan 8.240 nan 0.000 0.444 305 S N 0.729 115.927 115.700 -0.837 0.000 2.368 305 S HA -0.077 4.462 4.470 0.114 0.000 0.225 305 S C 2.006 176.405 174.600 -0.334 0.000 1.030 305 S CA 0.922 58.810 58.200 -0.520 0.000 0.999 305 S CB -0.478 62.356 63.200 -0.610 0.000 0.844 305 S HN 0.315 nan 8.310 nan 0.000 0.459 306 L N 1.463 122.410 121.223 -0.460 0.000 2.046 306 L HA 0.010 4.419 4.340 0.114 0.000 0.208 306 L C 2.532 179.218 176.870 -0.306 0.000 1.077 306 L CA 2.417 56.975 54.840 -0.470 0.000 0.747 306 L CB -1.313 40.496 42.059 -0.415 0.000 0.896 306 L HN 0.379 nan 8.230 nan 0.000 0.432 307 S N -1.204 114.440 115.700 -0.092 0.000 2.359 307 S HA -0.292 4.246 4.470 0.114 0.000 0.224 307 S C 2.036 176.701 174.600 0.109 0.000 1.035 307 S CA 1.647 59.903 58.200 0.094 0.000 1.018 307 S CB -0.341 62.890 63.200 0.052 0.000 0.876 307 S HN 0.684 nan 8.310 nan 0.000 0.448 308 Q N 0.493 120.325 119.800 0.053 0.000 2.079 308 Q HA -0.147 4.261 4.340 0.114 0.000 0.200 308 Q C 1.869 177.919 176.000 0.082 0.000 0.974 308 Q CA 2.514 58.376 55.803 0.098 0.000 0.840 308 Q CB -0.890 27.937 28.738 0.149 0.000 0.898 308 Q HN 0.842 nan 8.270 nan 0.000 0.430 309 H N -0.798 118.227 119.070 -0.076 0.000 2.289 309 H HA -0.176 4.449 4.556 0.115 0.000 0.296 309 H C 1.307 176.650 175.328 0.025 0.000 1.091 309 H CA 2.412 58.396 56.048 -0.107 0.000 1.274 309 H CB -0.406 29.183 29.762 -0.287 0.000 1.364 309 H HN 0.330 nan 8.280 nan 0.000 0.490 310 F N 0.726 120.728 119.950 0.087 0.000 2.126 310 F HA -0.111 4.485 4.527 0.114 0.000 0.299 310 F C 2.721 178.516 175.800 -0.008 0.000 1.096 310 F CA 1.466 59.487 58.000 0.035 0.000 1.255 310 F CB -0.685 38.366 39.000 0.085 0.000 0.997 310 F HN 0.145 nan 8.300 nan 0.000 0.479 311 R N 0.150 120.782 120.500 0.220 0.000 2.080 311 R HA -0.153 4.255 4.340 0.114 0.000 0.236 311 R C 2.280 178.637 176.300 0.096 0.000 1.137 311 R CA 2.114 58.296 56.100 0.136 0.000 0.943 311 R CB -0.989 29.384 30.300 0.121 0.000 0.846 311 R HN 0.361 nan 8.270 nan 0.000 0.431 312 V N 0.160 120.117 119.914 0.070 0.000 2.427 312 V HA -0.210 3.978 4.120 0.114 0.000 0.248 312 V C 2.149 178.309 176.094 0.110 0.000 1.051 312 V CA 2.136 64.485 62.300 0.082 0.000 1.048 312 V CB -0.663 31.197 31.823 0.060 0.000 0.666 312 V HN 0.369 nan 8.190 nan 0.000 0.456 313 E N 2.044 122.251 120.200 0.011 0.000 2.152 313 E HA -0.229 4.190 4.350 0.114 0.000 0.192 313 E C 2.226 178.683 176.600 -0.239 0.000 0.983 313 E CA 1.594 57.905 56.400 -0.149 0.000 0.818 313 E CB -0.558 28.936 29.700 -0.342 0.000 0.758 313 E HN 0.591 nan 8.360 nan 0.000 0.467 314 R N 0.900 121.382 120.500 -0.031 0.000 2.081 314 R HA 0.008 4.417 4.340 0.114 0.000 0.235 314 R C 2.236 178.615 176.300 0.131 0.000 1.131 314 R CA 1.846 58.001 56.100 0.092 0.000 0.960 314 R CB -0.861 29.516 30.300 0.129 0.000 0.856 314 R HN 0.267 nan 8.270 nan 0.000 0.436 315 A N -0.289 122.596 122.820 0.108 0.000 1.933 315 A HA -0.180 4.209 4.320 0.114 0.000 0.218 315 A C 2.098 179.772 177.584 0.151 0.000 1.175 315 A CA 1.402 53.510 52.037 0.117 0.000 0.628 315 A CB -0.952 18.103 19.000 0.090 0.000 0.814 315 A HN 0.590 nan 8.150 nan 0.000 0.444 316 Y N -0.733 119.534 120.300 -0.055 0.000 2.133 316 Y HA -0.207 4.411 4.550 0.114 0.000 0.287 316 Y C 2.191 178.058 175.900 -0.056 0.000 1.134 316 Y CA 1.264 59.290 58.100 -0.123 0.000 1.133 316 Y CB -1.035 37.265 38.460 -0.267 0.000 0.987 316 Y HN 0.381 nan 8.280 nan 0.000 0.502 317 Y N 1.220 121.391 120.300 -0.215 0.000 2.081 317 Y HA -0.273 4.345 4.550 0.114 0.000 0.280 317 Y C 2.472 178.314 175.900 -0.097 0.000 1.163 317 Y CA 1.733 59.628 58.100 -0.341 0.000 1.135 317 Y CB -1.102 37.117 38.460 -0.401 0.000 0.970 317 Y HN 0.202 nan 8.280 nan 0.000 0.498 318 D N -0.717 119.857 120.400 0.289 0.000 2.117 318 D HA -0.146 4.563 4.640 0.114 0.000 0.197 318 D C 2.289 178.730 176.300 0.235 0.000 0.987 318 D CA 1.426 55.635 54.000 0.347 0.000 0.829 318 D CB -0.519 40.439 40.800 0.264 0.000 0.961 318 D HN 0.306 nan 8.370 nan 0.000 0.460 319 A N 0.655 123.559 122.820 0.140 0.000 1.902 319 A HA -0.131 4.258 4.320 0.114 0.000 0.217 319 A C 2.386 179.987 177.584 0.028 0.000 1.181 319 A CA 0.898 52.979 52.037 0.072 0.000 0.623 319 A CB -0.716 18.321 19.000 0.061 0.000 0.818 319 A HN 0.198 nan 8.150 nan 0.000 0.443 320 I N -1.757 118.797 120.570 -0.028 0.000 2.163 320 I HA -0.314 3.924 4.170 0.114 0.000 0.243 320 I C 2.545 178.757 176.117 0.158 0.000 1.085 320 I CA 1.696 62.957 61.300 -0.066 0.000 1.347 320 I CB -0.415 37.478 38.000 -0.178 0.000 1.044 320 I HN 0.727 nan 8.210 nan 0.000 0.408 321 W N 2.274 123.572 121.300 -0.003 0.000 2.338 321 W HA -0.221 4.508 4.660 0.115 0.000 0.304 321 W C 2.360 178.881 176.519 0.004 0.000 1.212 321 W CA 1.251 58.616 57.345 0.033 0.000 1.264 321 W CB 0.013 29.547 29.460 0.123 0.000 1.142 321 W HN 0.143 nan 8.180 nan 0.000 0.512 322 E N 0.652 120.821 120.200 -0.051 0.000 2.077 322 E HA -0.207 4.212 4.350 0.114 0.000 0.193 322 E C 1.029 177.529 176.600 -0.167 0.000 0.989 322 E CA 1.183 57.463 56.400 -0.199 0.000 0.800 322 E CB -0.557 29.096 29.700 -0.078 0.000 0.746 322 E HN 0.475 nan 8.360 nan 0.000 0.452 326 S N -0.142 115.450 115.700 -0.181 0.000 2.501 326 S HA 0.115 4.654 4.470 0.114 0.000 0.220 326 S C 1.014 175.578 174.600 -0.061 0.000 0.997 326 S CA 0.341 58.477 58.200 -0.106 0.000 0.919 326 S CB -0.197 62.957 63.200 -0.076 0.000 0.778 326 S HN 0.244 nan 8.310 nan 0.000 0.523 327 V N 0.000 119.888 119.914 -0.044 0.000 2.409 327 V HA 0.000 4.189 4.120 0.114 0.000 0.244 327 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 327 V CB 0.000 31.838 31.823 0.025 0.000 1.184 327 V HN 0.000 nan 8.190 nan 0.000 0.556