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 2gas_1_A DATA FIRST_RESID 3 DATA SEQUENCE TENKILILGP TGAIGRHIVW ASIKAGNPTY ALVRKTXXXX XXXXXITAAN DATA SEQUENCE PETKEELIDN YQSLGVILLE GDINDHETLV KAIKQVDIVI CAAGRLLIED DATA SEQUENCE QVKIIKAIKE AGNVKKFFPS EFGLDVDRHD AVEPVRQVFE EKASIRRVIE DATA SEQUENCE AEGVPYTYLC CHAFTGYFLR NLAQLDATDP PRDKVVILGD GNVKGAYVTE DATA SEQUENCE ADVGTFTIRA ANDPNTLNKA VHIRLPKNYL TQNEVIALWE KKIGKTLEKT DATA SEQUENCE YVSEEQVLKD IQESSFPHNY LLALYHSQQI KGDAVYEIDP AKDIEASEAY DATA SEQUENCE PDVTYTTADE YLNQFV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.720 174.700 0.033 0.000 1.109 3 T CA 0.000 62.115 62.100 0.025 0.000 1.349 3 T CB 0.000 68.880 68.868 0.020 0.000 0.612 4 E N 1.650 121.870 120.200 0.033 0.000 2.285 4 E HA 0.075 4.407 4.350 -0.031 0.000 0.194 4 E C 0.120 176.747 176.600 0.045 0.000 0.997 4 E CA 0.087 56.508 56.400 0.037 0.000 0.845 4 E CB 0.059 29.777 29.700 0.030 0.000 0.782 4 E HN 0.500 nan 8.360 nan 0.000 0.491 5 N N 2.530 121.257 118.700 0.045 0.000 2.452 5 N HA 0.009 4.730 4.740 -0.031 0.000 0.266 5 N C -0.508 175.042 175.510 0.066 0.000 1.209 5 N CA 0.599 53.679 53.050 0.049 0.000 0.929 5 N CB 0.679 39.197 38.487 0.053 0.000 1.063 5 N HN 0.030 nan 8.380 nan 0.000 0.472 6 K N 2.767 123.203 120.400 0.059 0.000 2.276 6 K HA 0.381 4.683 4.320 -0.031 0.000 0.285 6 K C -0.020 176.611 176.600 0.051 0.000 1.062 6 K CA -0.140 56.204 56.287 0.095 0.000 0.918 6 K CB 0.959 33.453 32.500 -0.011 0.000 1.055 6 K HN 0.401 nan 8.250 nan 0.000 0.477 7 I N 4.535 125.181 120.570 0.128 0.000 2.339 7 I HA 0.196 4.347 4.170 -0.031 0.000 0.290 7 I C -0.743 175.444 176.117 0.116 0.000 0.994 7 I CA -1.119 60.232 61.300 0.085 0.000 1.191 7 I CB 1.195 39.223 38.000 0.046 0.000 1.343 7 I HN 0.329 nan 8.210 nan 0.000 0.458 8 L N 8.398 129.656 121.223 0.059 0.000 2.296 8 L HA 0.549 4.871 4.340 -0.031 0.000 0.286 8 L C -0.818 176.085 176.870 0.056 0.000 1.023 8 L CA -0.191 54.690 54.840 0.068 0.000 0.812 8 L CB 0.965 43.032 42.059 0.013 0.000 1.223 8 L HN 0.325 nan 8.230 nan 0.000 0.421 9 I N 6.604 127.191 120.570 0.028 0.000 2.330 9 I HA 0.320 4.472 4.170 -0.031 0.000 0.289 9 I C -0.216 175.908 176.117 0.013 0.000 1.001 9 I CA -0.450 60.847 61.300 -0.004 0.000 1.193 9 I CB 1.252 39.196 38.000 -0.093 0.000 1.345 9 I HN 0.556 nan 8.210 nan 0.000 0.461 10 L N 4.796 126.048 121.223 0.049 0.000 2.334 10 L HA 0.559 4.881 4.340 -0.031 0.000 0.277 10 L C 1.130 178.015 176.870 0.025 0.000 1.075 10 L CA -0.543 54.330 54.840 0.054 0.000 0.804 10 L CB 1.141 43.261 42.059 0.102 0.000 1.174 10 L HN 0.896 nan 8.230 nan 0.000 0.438 11 G N 2.459 111.268 108.800 0.015 0.000 2.246 11 G HA2 -0.171 3.771 3.960 -0.031 0.000 0.273 11 G HA3 -0.171 3.771 3.960 -0.031 0.000 0.273 11 G C -1.100 173.776 174.900 -0.041 0.000 1.055 11 G CA -0.000 45.096 45.100 -0.007 0.000 0.851 11 G HN 0.636 nan 8.290 nan 0.000 0.500 12 P HA -0.119 nan 4.420 nan 0.000 0.220 12 P C 1.656 178.953 177.300 -0.005 0.000 1.148 12 P CA 2.029 65.093 63.100 -0.060 0.000 0.803 12 P CB -0.171 31.509 31.700 -0.033 0.000 0.782 13 T N -4.295 110.266 114.554 0.011 0.000 3.086 13 T HA 0.309 4.641 4.350 -0.031 0.000 0.250 13 T C 1.136 175.796 174.700 -0.068 0.000 1.074 13 T CA -0.149 61.935 62.100 -0.028 0.000 0.988 13 T CB -0.607 68.233 68.868 -0.047 0.000 0.988 13 T HN 0.008 nan 8.240 nan 0.000 0.530 14 G N 0.362 109.120 108.800 -0.070 0.000 2.651 14 G HA2 0.480 4.422 3.960 -0.031 0.000 0.260 14 G HA3 0.480 4.422 3.960 -0.031 0.000 0.260 14 G C 1.239 176.093 174.900 -0.076 0.000 1.216 14 G CA -0.323 44.739 45.100 -0.063 0.000 0.913 14 G HN 0.347 nan 8.290 nan 0.000 0.535 15 A N -0.120 122.682 122.820 -0.031 0.000 1.940 15 A HA -0.068 4.234 4.320 -0.031 0.000 0.219 15 A C 2.210 179.798 177.584 0.006 0.000 1.176 15 A CA 1.450 53.491 52.037 0.007 0.000 0.631 15 A CB -0.259 18.784 19.000 0.072 0.000 0.814 15 A HN 0.454 nan 8.150 nan 0.000 0.446 16 I N -0.718 119.800 120.570 -0.087 0.000 2.429 16 I HA -0.024 4.128 4.170 -0.031 0.000 0.247 16 I C 2.713 178.737 176.117 -0.154 0.000 1.099 16 I CA 1.205 62.422 61.300 -0.138 0.000 1.422 16 I CB -2.046 35.768 38.000 -0.311 0.000 1.112 16 I HN 0.311 nan 8.210 nan 0.000 0.430 17 G N 2.451 111.126 108.800 -0.208 0.000 2.469 17 G HA2 -0.284 3.657 3.960 -0.031 0.000 0.220 17 G HA3 -0.284 3.657 3.960 -0.031 0.000 0.220 17 G C 1.757 176.479 174.900 -0.296 0.000 1.136 17 G CA 1.015 45.978 45.100 -0.228 0.000 0.759 17 G HN 0.488 nan 8.290 nan 0.000 0.562 18 R N -0.580 119.696 120.500 -0.374 0.000 2.105 18 R HA -0.100 4.221 4.340 -0.031 0.000 0.239 18 R C 2.049 177.821 176.300 -0.880 0.000 1.135 18 R CA 1.644 57.295 56.100 -0.748 0.000 0.967 18 R CB -0.905 28.856 30.300 -0.898 0.000 0.861 18 R HN 0.380 nan 8.270 nan 0.000 0.442 19 H N 0.542 119.485 119.070 -0.212 0.000 2.462 19 H HA 0.061 4.598 4.556 -0.031 0.000 0.292 19 H C 2.154 177.494 175.328 0.020 0.000 1.049 19 H CA 1.006 57.108 56.048 0.089 0.000 1.334 19 H CB 0.207 30.072 29.762 0.171 0.000 1.404 19 H HN 0.196 nan 8.280 nan 0.000 0.544 20 I N 0.297 120.852 120.570 -0.026 0.000 2.286 20 I HA -0.164 3.988 4.170 -0.031 0.000 0.245 20 I C 2.555 178.590 176.117 -0.136 0.000 1.104 20 I CA 0.590 61.852 61.300 -0.063 0.000 1.397 20 I CB -0.900 37.025 38.000 -0.124 0.000 1.072 20 I HN 0.010 nan 8.210 nan 0.000 0.417 21 V N 0.131 119.859 119.914 -0.309 0.000 2.295 21 V HA -0.256 3.846 4.120 -0.031 0.000 0.246 21 V C 2.414 178.367 176.094 -0.236 0.000 1.049 21 V CA 1.656 63.695 62.300 -0.436 0.000 1.024 21 V CB -0.623 30.625 31.823 -0.957 0.000 0.648 21 V HN 0.401 nan 8.190 nan 0.000 0.447 22 W N 0.067 121.279 121.300 -0.146 0.000 2.363 22 W HA -0.091 4.551 4.660 -0.030 0.000 0.296 22 W C 2.684 179.181 176.519 -0.037 0.000 1.212 22 W CA 1.444 58.751 57.345 -0.064 0.000 1.260 22 W CB -1.233 28.226 29.460 -0.001 0.000 1.131 22 W HN 0.330 nan 8.180 nan 0.000 0.530 23 A N -0.436 122.498 122.820 0.190 0.000 1.969 23 A HA -0.160 4.142 4.320 -0.031 0.000 0.218 23 A C 2.239 179.844 177.584 0.035 0.000 1.169 23 A CA 2.043 54.139 52.037 0.098 0.000 0.635 23 A CB -0.988 18.056 19.000 0.073 0.000 0.810 23 A HN 0.162 nan 8.150 nan 0.000 0.445 24 S N -0.477 115.226 115.700 0.005 0.000 2.368 24 S HA -0.103 4.348 4.470 -0.031 0.000 0.224 24 S C 1.910 176.510 174.600 0.001 0.000 1.029 24 S CA 1.308 59.498 58.200 -0.017 0.000 0.988 24 S CB -0.373 62.799 63.200 -0.047 0.000 0.838 24 S HN 0.381 nan 8.310 nan 0.000 0.462 25 I N 1.695 122.275 120.570 0.016 0.000 2.226 25 I HA -0.090 4.062 4.170 -0.031 0.000 0.245 25 I C 2.473 178.609 176.117 0.032 0.000 1.100 25 I CA 1.401 62.717 61.300 0.028 0.000 1.374 25 I CB -1.271 36.771 38.000 0.070 0.000 1.057 25 I HN 0.312 nan 8.210 nan 0.000 0.413 26 K N 1.798 122.226 120.400 0.046 0.000 2.063 26 K HA -0.099 4.202 4.320 -0.031 0.000 0.208 26 K C 2.030 178.635 176.600 0.009 0.000 1.048 26 K CA 1.826 58.129 56.287 0.027 0.000 0.928 26 K CB -0.415 32.105 32.500 0.033 0.000 0.713 26 K HN 0.236 nan 8.250 nan 0.000 0.442 27 A N -0.881 121.942 122.820 0.003 0.000 2.067 27 A HA 0.165 4.466 4.320 -0.031 0.000 0.219 27 A C 1.601 179.186 177.584 0.001 0.000 1.158 27 A CA 1.349 53.382 52.037 -0.006 0.000 0.661 27 A CB -0.634 18.356 19.000 -0.016 0.000 0.801 27 A HN 0.626 nan 8.150 nan 0.000 0.452 28 G N -1.310 107.493 108.800 0.005 0.000 2.159 28 G HA2 -0.222 3.720 3.960 -0.031 0.000 0.227 28 G HA3 -0.222 3.720 3.960 -0.031 0.000 0.227 28 G C -0.130 174.777 174.900 0.011 0.000 0.986 28 G CA 0.089 45.193 45.100 0.007 0.000 0.651 28 G HN 0.575 nan 8.290 nan 0.000 0.523 29 N N 1.659 120.367 118.700 0.013 0.000 2.508 29 N HA 0.499 5.221 4.740 -0.031 0.000 0.264 29 N C -2.562 172.967 175.510 0.032 0.000 1.216 29 N CA -0.876 52.191 53.050 0.028 0.000 0.943 29 N CB 0.768 39.273 38.487 0.030 0.000 1.113 29 N HN 0.059 nan 8.380 nan 0.000 0.447 30 P HA 0.091 nan 4.420 nan 0.000 0.271 30 P C -0.979 176.379 177.300 0.098 0.000 1.233 30 P CA 0.204 63.341 63.100 0.063 0.000 0.764 30 P CB 0.608 32.416 31.700 0.181 0.000 0.825 31 T N 3.964 118.477 114.554 -0.068 0.000 2.797 31 T HA 0.494 4.826 4.350 -0.031 0.000 0.279 31 T C -0.719 173.871 174.700 -0.183 0.000 0.991 31 T CA -0.186 61.895 62.100 -0.031 0.000 0.979 31 T CB 0.371 69.190 68.868 -0.082 0.000 0.943 31 T HN 0.114 nan 8.240 nan 0.000 0.444 32 Y N 0.814 121.080 120.300 -0.057 0.000 2.485 32 Y HA 0.688 5.220 4.550 -0.031 0.000 0.345 32 Y C 0.052 175.913 175.900 -0.066 0.000 0.998 32 Y CA -1.342 56.731 58.100 -0.045 0.000 1.059 32 Y CB 1.847 40.294 38.460 -0.021 0.000 1.234 32 Y HN 0.792 nan 8.280 nan 0.000 0.461 33 A N 2.733 125.603 122.820 0.083 0.000 2.359 33 A HA 0.653 4.954 4.320 -0.031 0.000 0.303 33 A C -1.823 175.800 177.584 0.064 0.000 1.066 33 A CA -0.696 51.359 52.037 0.030 0.000 0.730 33 A CB 1.010 20.000 19.000 -0.017 0.000 1.211 33 A HN 0.706 nan 8.150 nan 0.000 0.439 34 L N 3.949 125.203 121.223 0.052 0.000 2.315 34 L HA 0.609 4.930 4.340 -0.031 0.000 0.283 34 L C -0.219 176.675 176.870 0.041 0.000 1.089 34 L CA 0.218 55.087 54.840 0.047 0.000 0.833 34 L CB 1.013 43.095 42.059 0.038 0.000 1.170 34 L HN 0.777 nan 8.230 nan 0.000 0.442 35 V N 2.552 122.490 119.914 0.040 0.000 2.925 35 V HA 0.655 4.757 4.120 -0.031 0.000 0.311 35 V C -0.402 175.707 176.094 0.024 0.000 1.104 35 V CA -1.095 61.225 62.300 0.033 0.000 0.954 35 V CB 1.895 33.741 31.823 0.039 0.000 1.022 35 V HN 0.674 nan 8.190 nan 0.000 0.427 36 R N 2.306 122.816 120.500 0.017 0.000 2.254 36 R HA 0.468 4.790 4.340 -0.031 0.000 0.318 36 R C -0.204 176.102 176.300 0.010 0.000 1.031 36 R CA -0.702 55.406 56.100 0.013 0.000 0.905 36 R CB 1.136 31.443 30.300 0.011 0.000 1.050 36 R HN 0.549 nan 8.270 nan 0.000 0.456 37 K N 2.131 122.536 120.400 0.010 0.000 3.041 37 K HA 0.081 4.383 4.320 -0.031 0.000 0.243 37 K C 0.067 176.670 176.600 0.005 0.000 1.167 37 K CA 0.168 56.460 56.287 0.007 0.000 1.235 37 K CB 0.317 32.822 32.500 0.009 0.000 1.205 37 K HN 0.530 nan 8.250 nan 0.000 0.448 49 T N 1.529 116.082 114.554 -0.002 0.000 2.807 49 T HA 0.742 5.073 4.350 -0.031 0.000 0.277 49 T C 0.719 175.417 174.700 -0.003 0.000 1.006 49 T CA -0.034 62.065 62.100 -0.002 0.000 1.006 49 T CB 2.008 70.875 68.868 -0.001 0.000 1.274 49 T HN 0.537 nan 8.240 nan 0.000 0.569 50 A N -0.183 122.635 122.820 -0.003 0.000 2.278 50 A HA 0.671 4.973 4.320 -0.031 0.000 0.212 50 A C 1.314 178.896 177.584 -0.004 0.000 1.213 50 A CA 0.130 52.165 52.037 -0.003 0.000 0.840 50 A CB -1.365 17.634 19.000 -0.002 0.000 0.866 50 A HN 1.292 nan 8.150 nan 0.000 0.489 51 A N 0.462 123.278 122.820 -0.006 0.000 2.531 51 A HA 0.242 4.544 4.320 -0.031 0.000 0.236 51 A C 0.423 178.001 177.584 -0.010 0.000 1.062 51 A CA -0.101 51.932 52.037 -0.008 0.000 0.760 51 A CB -0.463 18.530 19.000 -0.011 0.000 0.995 51 A HN 0.625 nan 8.150 nan 0.000 0.501 52 N N 2.602 121.296 118.700 -0.010 0.000 2.374 52 N HA 0.048 4.770 4.740 -0.031 0.000 0.269 52 N C -1.036 174.464 175.510 -0.017 0.000 1.310 52 N CA -0.655 52.389 53.050 -0.011 0.000 0.877 52 N CB 0.751 39.233 38.487 -0.009 0.000 1.096 52 N HN 0.418 nan 8.380 nan 0.000 0.484 53 P HA -0.153 nan 4.420 nan 0.000 0.219 53 P C 0.198 177.483 177.300 -0.024 0.000 1.150 53 P CA 1.366 64.454 63.100 -0.019 0.000 0.814 53 P CB 0.286 31.978 31.700 -0.014 0.000 0.787 54 E N -0.271 119.918 120.200 -0.020 0.000 2.046 54 E HA -0.077 4.254 4.350 -0.031 0.000 0.190 54 E C 2.099 178.681 176.600 -0.031 0.000 0.982 54 E CA 1.418 57.805 56.400 -0.021 0.000 0.800 54 E CB -0.697 28.995 29.700 -0.013 0.000 0.756 54 E HN 0.243 nan 8.360 nan 0.000 0.449 55 T N 1.572 116.109 114.554 -0.030 0.000 2.708 55 T HA -0.173 4.158 4.350 -0.031 0.000 0.266 55 T C 1.870 176.525 174.700 -0.075 0.000 1.037 55 T CA 1.425 63.500 62.100 -0.041 0.000 1.146 55 T CB -0.114 68.737 68.868 -0.029 0.000 0.865 55 T HN 0.100 nan 8.240 nan 0.000 0.435 56 K N 0.853 121.213 120.400 -0.067 0.000 2.002 56 K HA -0.154 4.147 4.320 -0.031 0.000 0.209 56 K C 2.442 178.977 176.600 -0.108 0.000 1.048 56 K CA 1.297 57.533 56.287 -0.086 0.000 0.930 56 K CB -0.062 32.406 32.500 -0.053 0.000 0.714 56 K HN 0.124 nan 8.250 nan 0.000 0.438 57 E N 0.969 121.123 120.200 -0.076 0.000 2.058 57 E HA -0.218 4.114 4.350 -0.031 0.000 0.194 57 E C 1.893 178.437 176.600 -0.093 0.000 0.997 57 E CA 1.565 57.922 56.400 -0.072 0.000 0.801 57 E CB 0.013 29.686 29.700 -0.045 0.000 0.746 57 E HN 0.401 nan 8.360 nan 0.000 0.450 58 E N -0.038 120.111 120.200 -0.085 0.000 2.077 58 E HA -0.193 4.139 4.350 -0.031 0.000 0.193 58 E C 2.143 178.655 176.600 -0.147 0.000 0.989 58 E CA 0.681 57.033 56.400 -0.080 0.000 0.800 58 E CB -0.031 29.643 29.700 -0.043 0.000 0.746 58 E HN 0.082 nan 8.360 nan 0.000 0.452 59 L N 0.895 121.969 121.223 -0.249 0.000 2.027 59 L HA -0.167 4.155 4.340 -0.031 0.000 0.206 59 L C 2.185 178.512 176.870 -0.905 0.000 1.074 59 L CA 1.319 55.816 54.840 -0.571 0.000 0.745 59 L CB -0.593 41.111 42.059 -0.592 0.000 0.898 59 L HN 0.194 nan 8.230 nan 0.000 0.433 60 I N -0.324 119.927 120.570 -0.532 0.000 2.226 60 I HA -0.271 3.881 4.170 -0.031 0.000 0.245 60 I C 2.148 178.169 176.117 -0.161 0.000 1.100 60 I CA 1.215 62.323 61.300 -0.319 0.000 1.374 60 I CB -1.219 36.702 38.000 -0.131 0.000 1.057 60 I HN 0.271 nan 8.210 nan 0.000 0.413 61 D N 0.598 120.921 120.400 -0.128 0.000 2.117 61 D HA -0.190 4.431 4.640 -0.031 0.000 0.197 61 D C 2.016 178.310 176.300 -0.011 0.000 0.987 61 D CA 0.999 54.969 54.000 -0.049 0.000 0.829 61 D CB -0.460 40.315 40.800 -0.041 0.000 0.961 61 D HN 0.360 nan 8.370 nan 0.000 0.460 62 N N 0.169 118.850 118.700 -0.031 0.000 2.084 62 N HA -0.187 4.535 4.740 -0.031 0.000 0.190 62 N C 1.980 177.636 175.510 0.243 0.000 1.030 62 N CA 1.010 54.119 53.050 0.097 0.000 0.849 62 N CB -0.268 38.318 38.487 0.164 0.000 1.012 62 N HN 0.374 nan 8.380 nan 0.000 0.423 63 Y N 1.031 121.386 120.300 0.092 0.000 2.128 63 Y HA -0.195 4.336 4.550 -0.031 0.000 0.284 63 Y C 2.799 178.712 175.900 0.022 0.000 1.154 63 Y CA 0.927 59.057 58.100 0.050 0.000 1.149 63 Y CB -0.153 38.292 38.460 -0.024 0.000 0.976 63 Y HN 0.222 nan 8.280 nan 0.000 0.505 64 Q N 0.011 119.913 119.800 0.170 0.000 2.124 64 Q HA -0.171 4.150 4.340 -0.031 0.000 0.202 64 Q C 2.401 178.438 176.000 0.062 0.000 0.977 64 Q CA 1.778 57.630 55.803 0.081 0.000 0.850 64 Q CB -0.265 28.500 28.738 0.046 0.000 0.901 64 Q HN 0.483 nan 8.270 nan 0.000 0.429 65 S N 0.202 115.945 115.700 0.072 0.000 2.447 65 S HA -0.043 4.408 4.470 -0.031 0.000 0.233 65 S C 1.695 176.329 174.600 0.056 0.000 1.006 65 S CA 0.635 58.867 58.200 0.052 0.000 0.957 65 S CB -0.142 63.086 63.200 0.047 0.000 0.773 65 S HN 0.302 nan 8.310 nan 0.000 0.507 66 L N 0.579 121.856 121.223 0.089 0.000 2.607 66 L HA 0.376 4.698 4.340 -0.031 0.000 0.228 66 L C 1.785 178.678 176.870 0.037 0.000 1.123 66 L CA 0.359 55.246 54.840 0.078 0.000 0.890 66 L CB -0.227 41.916 42.059 0.141 0.000 1.103 66 L HN 0.588 nan 8.230 nan 0.000 0.468 67 G N 0.021 108.833 108.800 0.020 0.000 2.159 67 G HA2 -0.234 3.708 3.960 -0.031 0.000 0.227 67 G HA3 -0.234 3.708 3.960 -0.031 0.000 0.227 67 G C 0.240 175.098 174.900 -0.071 0.000 0.986 67 G CA -0.099 44.986 45.100 -0.024 0.000 0.651 67 G HN 0.055 nan 8.290 nan 0.000 0.523 68 V N 1.396 121.284 119.914 -0.045 0.000 2.655 68 V HA 0.356 4.458 4.120 -0.031 0.000 0.300 68 V C 0.926 176.942 176.094 -0.130 0.000 1.044 68 V CA 0.061 62.296 62.300 -0.108 0.000 1.095 68 V CB 1.067 32.847 31.823 -0.073 0.000 0.952 68 V HN 0.276 nan 8.190 nan 0.000 0.485 69 I N 5.984 126.390 120.570 -0.273 0.000 2.325 69 I HA 0.286 4.438 4.170 -0.031 0.000 0.291 69 I C 0.114 176.180 176.117 -0.084 0.000 1.019 69 I CA 0.217 61.367 61.300 -0.250 0.000 1.302 69 I CB 0.954 38.618 38.000 -0.560 0.000 1.401 69 I HN 0.369 nan 8.210 nan 0.000 0.485 70 L N 7.145 128.364 121.223 -0.006 0.000 2.265 70 L HA 0.429 4.751 4.340 -0.031 0.000 0.288 70 L C -0.470 176.442 176.870 0.069 0.000 1.058 70 L CA -0.400 54.467 54.840 0.044 0.000 0.809 70 L CB 0.356 42.441 42.059 0.042 0.000 1.179 70 L HN 0.370 nan 8.230 nan 0.000 0.429 71 L N 3.718 124.998 121.223 0.094 0.000 2.296 71 L HA 0.381 4.703 4.340 -0.031 0.000 0.286 71 L C 0.276 177.178 176.870 0.053 0.000 1.023 71 L CA -0.401 54.492 54.840 0.088 0.000 0.812 71 L CB 1.850 43.974 42.059 0.109 0.000 1.223 71 L HN 0.616 nan 8.230 nan 0.000 0.421 72 E N 2.255 122.477 120.200 0.038 0.000 2.259 72 E HA 0.538 4.869 4.350 -0.031 0.000 0.281 72 E C -0.221 176.389 176.600 0.017 0.000 1.037 72 E CA -0.112 56.303 56.400 0.026 0.000 0.854 72 E CB 1.070 30.783 29.700 0.020 0.000 1.051 72 E HN 0.790 nan 8.360 nan 0.000 0.409 73 G N 3.249 112.059 108.800 0.016 0.000 2.338 73 G HA2 0.234 4.176 3.960 -0.031 0.000 0.295 73 G HA3 0.234 4.176 3.960 -0.031 0.000 0.295 73 G C -1.955 172.952 174.900 0.012 0.000 1.461 73 G CA -0.791 44.314 45.100 0.009 0.000 0.817 73 G HN 0.543 nan 8.290 nan 0.000 0.556 74 D N -0.360 120.046 120.400 0.011 0.000 2.896 74 D HA 0.456 5.078 4.640 -0.031 0.000 0.241 74 D C 1.557 177.868 176.300 0.018 0.000 1.188 74 D CA -0.825 53.185 54.000 0.016 0.000 0.879 74 D CB 1.171 41.980 40.800 0.017 0.000 1.553 74 D HN 0.181 nan 8.370 nan 0.000 0.515 75 I N 2.705 123.290 120.570 0.024 0.000 2.381 75 I HA -0.234 3.918 4.170 -0.031 0.000 0.255 75 I C 0.877 177.015 176.117 0.036 0.000 1.140 75 I CA 1.131 62.450 61.300 0.031 0.000 1.404 75 I CB -1.164 36.861 38.000 0.041 0.000 1.075 75 I HN 0.475 nan 8.210 nan 0.000 0.433 76 N N 0.227 118.947 118.700 0.033 0.000 2.322 76 N HA -0.032 4.689 4.740 -0.031 0.000 0.194 76 N C 0.066 175.602 175.510 0.044 0.000 1.126 76 N CA 0.200 53.272 53.050 0.037 0.000 0.845 76 N CB 0.059 38.561 38.487 0.026 0.000 0.976 76 N HN 0.182 nan 8.380 nan 0.000 0.475 77 D N -0.420 120.006 120.400 0.043 0.000 2.432 77 D HA 0.038 4.660 4.640 -0.031 0.000 0.265 77 D C 0.792 177.126 176.300 0.057 0.000 1.160 77 D CA -0.349 53.680 54.000 0.048 0.000 0.911 77 D CB -0.043 40.773 40.800 0.026 0.000 1.052 77 D HN 0.193 nan 8.370 nan 0.000 0.508 78 H N 3.124 122.191 119.070 -0.004 0.000 2.325 78 H HA -0.180 4.357 4.556 -0.031 0.000 0.293 78 H C 0.821 176.143 175.328 -0.009 0.000 1.106 78 H CA 2.082 58.124 56.048 -0.009 0.000 1.247 78 H CB 0.649 30.404 29.762 -0.010 0.000 1.359 78 H HN 0.530 nan 8.280 nan 0.000 0.488 79 E N -0.618 119.586 120.200 0.007 0.000 2.058 79 E HA -0.160 4.171 4.350 -0.031 0.000 0.194 79 E C 2.407 178.956 176.600 -0.085 0.000 0.997 79 E CA 2.001 58.374 56.400 -0.044 0.000 0.801 79 E CB -0.119 29.595 29.700 0.023 0.000 0.746 79 E HN 0.689 nan 8.360 nan 0.000 0.450 80 T N -0.109 114.415 114.554 -0.050 0.000 2.821 80 T HA -0.105 4.227 4.350 -0.031 0.000 0.267 80 T C 2.039 176.696 174.700 -0.070 0.000 1.046 80 T CA 0.575 62.650 62.100 -0.043 0.000 1.139 80 T CB -0.341 68.518 68.868 -0.015 0.000 0.871 80 T HN 0.046 nan 8.240 nan 0.000 0.454 81 L N 0.569 121.730 121.223 -0.103 0.000 1.994 81 L HA -0.072 4.249 4.340 -0.031 0.000 0.208 81 L C 2.959 179.732 176.870 -0.162 0.000 1.071 81 L CA 1.343 56.111 54.840 -0.119 0.000 0.745 81 L CB -0.482 41.500 42.059 -0.130 0.000 0.892 81 L HN 0.194 nan 8.230 nan 0.000 0.431 82 V N -0.016 119.740 119.914 -0.263 0.000 2.332 82 V HA -0.347 3.755 4.120 -0.031 0.000 0.248 82 V C 2.489 178.503 176.094 -0.133 0.000 1.055 82 V CA 2.076 64.239 62.300 -0.228 0.000 1.038 82 V CB -0.618 31.027 31.823 -0.297 0.000 0.651 82 V HN 0.469 nan 8.190 nan 0.000 0.450 83 K N 0.206 120.541 120.400 -0.109 0.000 2.097 83 K HA -0.188 4.114 4.320 -0.031 0.000 0.206 83 K C 2.147 178.710 176.600 -0.061 0.000 1.049 83 K CA 1.609 57.856 56.287 -0.067 0.000 0.933 83 K CB -0.276 32.197 32.500 -0.045 0.000 0.717 83 K HN 0.441 nan 8.250 nan 0.000 0.442 84 A N 1.247 124.030 122.820 -0.062 0.000 1.872 84 A HA -0.070 4.232 4.320 -0.031 0.000 0.214 84 A C 2.059 179.588 177.584 -0.091 0.000 1.187 84 A CA 1.219 53.224 52.037 -0.055 0.000 0.614 84 A CB -0.487 18.494 19.000 -0.031 0.000 0.826 84 A HN 0.323 nan 8.150 nan 0.000 0.442 85 I N -0.406 120.109 120.570 -0.092 0.000 2.361 85 I HA -0.257 3.895 4.170 -0.031 0.000 0.251 85 I C 2.218 178.273 176.117 -0.103 0.000 1.133 85 I CA 1.380 62.621 61.300 -0.097 0.000 1.413 85 I CB -0.252 37.691 38.000 -0.095 0.000 1.073 85 I HN 0.284 nan 8.210 nan 0.000 0.424 86 K N 0.497 120.841 120.400 -0.093 0.000 2.360 86 K HA -0.165 4.137 4.320 -0.031 0.000 0.201 86 K C 1.761 178.304 176.600 -0.095 0.000 1.046 86 K CA 0.933 57.173 56.287 -0.079 0.000 0.945 86 K CB -0.035 32.428 32.500 -0.061 0.000 0.750 86 K HN 0.475 nan 8.250 nan 0.000 0.464 87 Q N 0.190 119.909 119.800 -0.136 0.000 2.392 87 Q HA 0.023 4.344 4.340 -0.031 0.000 0.203 87 Q C 0.493 176.296 176.000 -0.329 0.000 0.917 87 Q CA 0.085 55.775 55.803 -0.188 0.000 0.939 87 Q CB 0.630 29.261 28.738 -0.179 0.000 1.063 87 Q HN 0.131 nan 8.270 nan 0.000 0.516 88 V N -4.034 115.705 119.914 -0.291 0.000 3.164 88 V HA 0.388 4.490 4.120 -0.031 0.000 0.313 88 V C -0.241 175.775 176.094 -0.129 0.000 1.188 88 V CA -0.835 61.285 62.300 -0.300 0.000 1.058 88 V CB 1.959 33.576 31.823 -0.344 0.000 1.110 88 V HN -0.162 nan 8.190 nan 0.000 0.453 89 D N -0.218 120.137 120.400 -0.074 0.000 2.463 89 D HA 0.364 4.985 4.640 -0.031 0.000 0.237 89 D C 0.307 176.629 176.300 0.037 0.000 1.013 89 D CA 0.973 54.966 54.000 -0.011 0.000 0.910 89 D CB 1.185 41.989 40.800 0.008 0.000 1.080 89 D HN 0.498 nan 8.370 nan 0.000 0.498 90 I N 1.507 122.111 120.570 0.057 0.000 2.509 90 I HA 0.260 4.411 4.170 -0.031 0.000 0.293 90 I C -0.765 175.442 176.117 0.151 0.000 1.020 90 I CA -0.840 60.543 61.300 0.140 0.000 1.088 90 I CB 3.006 41.104 38.000 0.164 0.000 1.267 90 I HN -0.382 nan 8.210 nan 0.000 0.430 91 V N 7.049 127.121 119.914 0.262 0.000 2.448 91 V HA 0.487 4.588 4.120 -0.031 0.000 0.295 91 V C -0.170 176.189 176.094 0.440 0.000 1.025 91 V CA -0.431 62.046 62.300 0.295 0.000 0.859 91 V CB 1.922 33.908 31.823 0.272 0.000 0.988 91 V HN 0.467 nan 8.190 nan 0.000 0.431 92 I N 4.170 124.908 120.570 0.280 0.000 2.382 92 I HA 0.324 4.476 4.170 -0.031 0.000 0.286 92 I C -0.222 176.046 176.117 0.253 0.000 1.002 92 I CA -0.266 61.180 61.300 0.244 0.000 1.135 92 I CB 1.645 39.657 38.000 0.020 0.000 1.288 92 I HN 0.604 nan 8.210 nan 0.000 0.448 93 C N 7.326 126.817 119.300 0.319 0.000 2.135 93 C HA 0.644 5.086 4.460 -0.031 0.000 0.345 93 C C 1.075 176.224 174.990 0.265 0.000 1.067 93 C CA -0.581 58.607 59.018 0.283 0.000 1.517 93 C CB -1.262 26.683 27.740 0.342 0.000 1.923 93 C HN 0.806 nan 8.230 nan 0.000 0.466 94 A N 5.142 128.022 122.820 0.099 0.000 2.488 94 A HA 0.552 4.854 4.320 -0.031 0.000 0.249 94 A C 0.776 178.329 177.584 -0.051 0.000 1.083 94 A CA 0.309 52.275 52.037 -0.119 0.000 0.768 94 A CB 0.220 19.092 19.000 -0.214 0.000 1.017 94 A HN 1.505 nan 8.150 nan 0.000 0.496 95 A N 2.132 124.903 122.820 -0.083 0.000 2.498 95 A HA 0.581 4.883 4.320 -0.031 0.000 0.239 95 A C 1.113 178.682 177.584 -0.025 0.000 1.068 95 A CA 0.867 52.936 52.037 0.053 0.000 0.766 95 A CB -0.122 18.982 19.000 0.174 0.000 1.003 95 A HN 2.532 nan 8.150 nan 0.000 0.497 96 G N 0.613 109.418 108.800 0.009 0.000 2.579 96 G HA2 0.084 4.026 3.960 -0.031 0.000 0.080 96 G HA3 0.084 4.026 3.960 -0.031 0.000 0.080 96 G C 0.793 175.696 174.900 0.005 0.000 1.040 96 G CA 0.166 45.260 45.100 -0.010 0.000 1.118 96 G HN 0.739 nan 8.290 nan 0.000 0.485 97 R N 0.169 120.670 120.500 0.003 0.000 2.120 97 R HA 0.136 4.458 4.340 -0.031 0.000 0.234 97 R C 0.810 177.119 176.300 0.016 0.000 1.123 97 R CA 0.477 56.581 56.100 0.006 0.000 0.975 97 R CB -0.638 29.664 30.300 0.004 0.000 0.866 97 R HN 0.405 nan 8.270 nan 0.000 0.446 98 L N 2.601 123.840 121.223 0.027 0.000 2.525 98 L HA 0.016 4.338 4.340 -0.031 0.000 0.278 98 L C 0.170 177.066 176.870 0.044 0.000 1.218 98 L CA -0.051 54.813 54.840 0.040 0.000 0.878 98 L CB 0.383 42.477 42.059 0.060 0.000 1.127 98 L HN 0.170 nan 8.230 nan 0.000 0.492 99 L N 3.946 125.193 121.223 0.039 0.000 2.380 99 L HA 0.050 4.372 4.340 -0.031 0.000 0.273 99 L C 1.425 178.327 176.870 0.054 0.000 1.138 99 L CA -0.553 54.309 54.840 0.036 0.000 0.832 99 L CB 0.903 42.976 42.059 0.023 0.000 1.124 99 L HN 0.592 nan 8.230 nan 0.000 0.454 100 I N 2.193 122.795 120.570 0.054 0.000 2.163 100 I HA -0.250 3.902 4.170 -0.031 0.000 0.243 100 I C 2.511 178.666 176.117 0.063 0.000 1.085 100 I CA 1.413 62.753 61.300 0.067 0.000 1.347 100 I CB -0.913 37.123 38.000 0.061 0.000 1.044 100 I HN 0.798 nan 8.210 nan 0.000 0.408 101 E N 0.566 120.793 120.200 0.045 0.000 2.265 101 E HA -0.247 4.085 4.350 -0.031 0.000 0.196 101 E C 1.081 177.709 176.600 0.045 0.000 0.996 101 E CA 1.214 57.637 56.400 0.039 0.000 0.832 101 E CB -0.638 29.076 29.700 0.023 0.000 0.756 101 E HN 0.442 nan 8.360 nan 0.000 0.491 102 D N 1.283 121.713 120.400 0.051 0.000 2.371 102 D HA -0.060 4.562 4.640 -0.031 0.000 0.221 102 D C 1.572 177.916 176.300 0.072 0.000 0.986 102 D CA 0.429 54.461 54.000 0.053 0.000 0.899 102 D CB -0.066 40.764 40.800 0.050 0.000 0.902 102 D HN 0.398 nan 8.370 nan 0.000 0.530 103 Q N -0.150 119.709 119.800 0.098 0.000 2.437 103 Q HA -0.047 4.275 4.340 -0.031 0.000 0.210 103 Q C 2.022 178.078 176.000 0.094 0.000 0.972 103 Q CA 0.256 56.144 55.803 0.141 0.000 0.903 103 Q CB 0.369 29.238 28.738 0.220 0.000 0.967 103 Q HN 0.175 nan 8.270 nan 0.000 0.486 104 V N 1.040 120.993 119.914 0.065 0.000 2.427 104 V HA -0.273 3.829 4.120 -0.031 0.000 0.248 104 V C 1.890 178.002 176.094 0.030 0.000 1.051 104 V CA 1.813 64.138 62.300 0.042 0.000 1.048 104 V CB -0.288 31.554 31.823 0.030 0.000 0.666 104 V HN 0.314 nan 8.190 nan 0.000 0.456 105 K N -0.261 120.162 120.400 0.039 0.000 2.097 105 K HA -0.061 4.240 4.320 -0.031 0.000 0.205 105 K C 2.039 178.664 176.600 0.041 0.000 1.050 105 K CA 1.137 57.455 56.287 0.051 0.000 0.938 105 K CB -0.199 32.335 32.500 0.057 0.000 0.718 105 K HN 0.277 nan 8.250 nan 0.000 0.442 106 I N 1.372 121.948 120.570 0.010 0.000 2.252 106 I HA -0.231 3.920 4.170 -0.031 0.000 0.245 106 I C 2.204 178.221 176.117 -0.166 0.000 1.102 106 I CA 1.247 62.508 61.300 -0.063 0.000 1.385 106 I CB -0.780 37.194 38.000 -0.044 0.000 1.064 106 I HN 0.129 nan 8.210 nan 0.000 0.414 107 I N 0.948 121.430 120.570 -0.147 0.000 2.286 107 I HA -0.267 3.885 4.170 -0.031 0.000 0.248 107 I C 2.513 178.584 176.117 -0.075 0.000 1.115 107 I CA 1.230 62.431 61.300 -0.165 0.000 1.392 107 I CB -1.088 36.877 38.000 -0.058 0.000 1.065 107 I HN 0.317 nan 8.210 nan 0.000 0.418 108 K N 1.261 121.655 120.400 -0.010 0.000 2.057 108 K HA -0.166 4.135 4.320 -0.031 0.000 0.207 108 K C 2.189 178.845 176.600 0.093 0.000 1.049 108 K CA 1.665 57.979 56.287 0.044 0.000 0.931 108 K CB 0.012 32.549 32.500 0.062 0.000 0.714 108 K HN 0.231 nan 8.250 nan 0.000 0.440 109 A N 1.397 124.256 122.820 0.064 0.000 1.930 109 A HA -0.115 4.187 4.320 -0.031 0.000 0.217 109 A C 2.027 179.561 177.584 -0.083 0.000 1.175 109 A CA 1.121 53.131 52.037 -0.045 0.000 0.627 109 A CB -0.423 18.484 19.000 -0.154 0.000 0.815 109 A HN 0.288 nan 8.150 nan 0.000 0.443 110 I N 0.053 120.553 120.570 -0.117 0.000 2.179 110 I HA -0.197 3.954 4.170 -0.031 0.000 0.242 110 I C 2.181 178.255 176.117 -0.070 0.000 1.088 110 I CA 1.426 62.647 61.300 -0.131 0.000 1.357 110 I CB -0.994 36.865 38.000 -0.235 0.000 1.051 110 I HN 0.264 nan 8.210 nan 0.000 0.409 111 K N 0.566 120.939 120.400 -0.045 0.000 2.057 111 K HA -0.212 4.089 4.320 -0.031 0.000 0.207 111 K C 1.946 178.545 176.600 -0.002 0.000 1.049 111 K CA 1.212 57.490 56.287 -0.014 0.000 0.931 111 K CB -0.398 32.101 32.500 -0.001 0.000 0.714 111 K HN 0.455 nan 8.250 nan 0.000 0.440 112 E N 0.492 120.700 120.200 0.014 0.000 2.072 112 E HA -0.120 4.212 4.350 -0.031 0.000 0.191 112 E C 1.916 178.511 176.600 -0.008 0.000 0.985 112 E CA 0.900 57.314 56.400 0.023 0.000 0.801 112 E CB 0.028 29.773 29.700 0.074 0.000 0.750 112 E HN 0.243 nan 8.360 nan 0.000 0.452 113 A N 0.347 123.146 122.820 -0.034 0.000 1.877 113 A HA -0.057 4.244 4.320 -0.031 0.000 0.216 113 A C 2.211 179.777 177.584 -0.029 0.000 1.186 113 A CA 1.999 54.010 52.037 -0.044 0.000 0.620 113 A CB -1.133 17.828 19.000 -0.065 0.000 0.822 113 A HN 0.573 nan 8.150 nan 0.000 0.443 114 G N -0.332 108.453 108.800 -0.025 0.000 2.189 114 G HA2 -0.388 3.553 3.960 -0.031 0.000 0.267 114 G HA3 -0.388 3.553 3.960 -0.031 0.000 0.267 114 G C 0.630 175.521 174.900 -0.014 0.000 0.975 114 G CA 1.018 46.109 45.100 -0.015 0.000 0.644 114 G HN 0.985 nan 8.290 nan 0.000 0.537 115 N N 0.044 118.731 118.700 -0.021 0.000 2.280 115 N HA 0.129 4.851 4.740 -0.031 0.000 0.192 115 N C 0.616 176.119 175.510 -0.011 0.000 1.109 115 N CA 0.499 53.538 53.050 -0.017 0.000 0.855 115 N CB 0.399 38.870 38.487 -0.026 0.000 0.974 115 N HN 0.306 nan 8.380 nan 0.000 0.482 116 V N 2.188 122.097 119.914 -0.009 0.000 2.485 116 V HA 0.003 4.105 4.120 -0.031 0.000 0.287 116 V C 1.274 177.386 176.094 0.030 0.000 1.022 116 V CA 0.238 62.546 62.300 0.013 0.000 1.067 116 V CB 0.739 32.570 31.823 0.013 0.000 0.967 116 V HN 0.217 nan 8.190 nan 0.000 0.479 117 K N 3.176 123.600 120.400 0.041 0.000 2.356 117 K HA 0.190 4.491 4.320 -0.031 0.000 0.195 117 K C 0.504 177.134 176.600 0.050 0.000 1.037 117 K CA 0.330 56.638 56.287 0.036 0.000 1.014 117 K CB 0.399 32.918 32.500 0.031 0.000 0.815 117 K HN 0.564 nan 8.250 nan 0.000 0.507 118 K N 0.369 120.830 120.400 0.103 0.000 2.580 118 K HA 0.171 4.472 4.320 -0.031 0.000 0.258 118 K C -2.196 174.571 176.600 0.279 0.000 0.936 118 K CA -0.591 55.770 56.287 0.123 0.000 0.852 118 K CB 1.062 33.623 32.500 0.102 0.000 1.329 118 K HN -0.142 nan 8.250 nan 0.000 0.430 119 F N 5.059 125.049 119.950 0.066 0.000 2.493 119 F HA 0.579 5.087 4.527 -0.032 0.000 0.329 119 F C -1.805 174.073 175.800 0.129 0.000 1.126 119 F CA -1.221 56.870 58.000 0.151 0.000 0.937 119 F CB 0.836 39.910 39.000 0.123 0.000 1.146 119 F HN 0.387 nan 8.300 nan 0.000 0.442 120 F N 8.014 127.769 119.950 -0.324 0.000 2.308 120 F HA 0.447 4.955 4.527 -0.032 0.000 0.370 120 F C -2.069 173.271 175.800 -0.768 0.000 1.100 120 F CA -2.343 55.418 58.000 -0.398 0.000 1.108 120 F CB 0.687 39.639 39.000 -0.079 0.000 1.293 120 F HN 0.312 nan 8.300 nan 0.000 0.478 121 P HA 0.008 nan 4.420 nan 0.000 0.275 121 P C -0.095 177.161 177.300 -0.072 0.000 1.266 121 P CA -0.455 62.320 63.100 -0.541 0.000 0.793 121 P CB 0.917 32.408 31.700 -0.347 0.000 1.074 122 S N 0.380 116.128 115.700 0.080 0.000 3.829 122 S HA 0.028 4.480 4.470 -0.031 0.000 0.250 122 S C 0.739 175.426 174.600 0.144 0.000 1.263 122 S CA -0.187 58.153 58.200 0.234 0.000 0.955 122 S CB -1.123 62.198 63.200 0.203 0.000 1.611 122 S HN 0.221 nan 8.310 nan 0.000 0.483 123 E N 2.411 122.612 120.200 0.002 0.000 2.611 123 E HA 0.216 4.548 4.350 -0.031 0.000 0.284 123 E C 0.121 176.733 176.600 0.019 0.000 0.800 123 E CA -0.063 56.246 56.400 -0.151 0.000 1.264 123 E CB -0.338 29.146 29.700 -0.360 0.000 1.735 123 E HN 0.672 nan 8.360 nan 0.000 0.526 124 F N 0.052 120.018 119.950 0.027 0.000 3.074 124 F HA -0.217 4.291 4.527 -0.032 0.000 0.287 124 F C 0.684 176.481 175.800 -0.004 0.000 0.932 124 F CA 0.539 58.580 58.000 0.069 0.000 0.995 124 F CB -1.586 37.582 39.000 0.280 0.000 0.966 124 F HN 0.350 nan 8.300 nan 0.000 0.721 125 G N -0.727 108.017 108.800 -0.093 0.000 2.793 125 G HA2 0.636 4.578 3.960 -0.031 0.000 0.248 125 G HA3 0.636 4.578 3.960 -0.031 0.000 0.248 125 G C -0.405 174.241 174.900 -0.423 0.000 1.198 125 G CA -0.500 44.500 45.100 -0.167 0.000 0.865 125 G HN 0.505 nan 8.290 nan 0.000 0.534 126 L N -1.070 119.895 121.223 -0.429 0.000 2.475 126 L HA 0.638 4.960 4.340 -0.031 0.000 0.250 126 L C -0.425 176.176 176.870 -0.447 0.000 1.224 126 L CA -0.510 54.025 54.840 -0.509 0.000 0.821 126 L CB 0.567 42.449 42.059 -0.294 0.000 1.141 126 L HN 0.320 nan 8.230 nan 0.000 0.494 127 D N 0.702 120.931 120.400 -0.285 0.000 2.352 127 D HA 0.115 4.737 4.640 -0.031 0.000 0.245 127 D C 1.084 177.237 176.300 -0.244 0.000 1.224 127 D CA -0.250 53.612 54.000 -0.230 0.000 0.879 127 D CB 1.418 42.118 40.800 -0.166 0.000 1.057 127 D HN 0.537 nan 8.370 nan 0.000 0.491 128 V N 1.182 120.934 119.914 -0.270 0.000 3.241 128 V HA -0.055 4.047 4.120 -0.031 0.000 0.269 128 V C 0.844 176.938 176.094 0.000 0.000 1.151 128 V CA 1.081 63.275 62.300 -0.176 0.000 1.158 128 V CB -0.177 31.531 31.823 -0.191 0.000 0.764 128 V HN 0.290 nan 8.190 nan 0.000 0.508 129 D N 0.875 121.219 120.400 -0.093 0.000 2.349 129 D HA 0.200 4.822 4.640 -0.031 0.000 0.214 129 D C 0.816 177.041 176.300 -0.124 0.000 1.063 129 D CA 0.303 54.251 54.000 -0.086 0.000 0.847 129 D CB 0.199 40.944 40.800 -0.092 0.000 0.933 129 D HN 0.529 nan 8.370 nan 0.000 0.513 130 R N 1.213 121.629 120.500 -0.141 0.000 2.644 130 R HA 0.169 4.490 4.340 -0.031 0.000 0.271 130 R C -0.409 175.847 176.300 -0.074 0.000 1.687 130 R CA -0.387 55.597 56.100 -0.194 0.000 1.655 130 R CB 0.847 30.893 30.300 -0.424 0.000 1.285 130 R HN 0.217 nan 8.270 nan 0.000 0.643 131 H N -1.437 117.594 119.070 -0.066 0.000 3.008 131 H HA 0.366 4.903 4.556 -0.032 0.000 0.354 131 H C -1.296 174.064 175.328 0.055 0.000 1.252 131 H CA -0.793 55.259 56.048 0.006 0.000 1.117 131 H CB 2.325 32.115 29.762 0.046 0.000 1.857 131 H HN 0.089 nan 8.280 nan 0.000 0.547 132 D N 0.835 121.358 120.400 0.206 0.000 2.837 132 D HA 0.290 4.912 4.640 -0.031 0.000 0.340 132 D C 0.255 176.737 176.300 0.302 0.000 1.451 132 D CA -0.236 53.850 54.000 0.144 0.000 0.798 132 D CB 1.181 42.027 40.800 0.077 0.000 1.169 132 D HN 0.681 nan 8.370 nan 0.000 0.449 133 A N 0.688 123.842 122.820 0.556 0.000 2.346 133 A HA 0.515 4.816 4.320 -0.031 0.000 0.252 133 A C 0.668 178.385 177.584 0.222 0.000 1.089 133 A CA -0.303 51.954 52.037 0.367 0.000 0.797 133 A CB 0.687 19.839 19.000 0.255 0.000 1.047 133 A HN 0.126 nan 8.150 nan 0.000 0.494 134 V N -1.498 118.487 119.914 0.118 0.000 2.994 134 V HA 0.605 4.707 4.120 -0.031 0.000 0.318 134 V C -0.034 176.028 176.094 -0.053 0.000 1.085 134 V CA -1.122 61.190 62.300 0.021 0.000 0.998 134 V CB 1.297 33.088 31.823 -0.053 0.000 1.063 134 V HN 0.836 nan 8.190 nan 0.000 0.447 135 E N 2.781 122.956 120.200 -0.041 0.000 2.408 135 E HA 0.218 4.550 4.350 -0.031 0.000 0.259 135 E C -1.836 174.735 176.600 -0.048 0.000 1.110 135 E CA -1.592 54.781 56.400 -0.045 0.000 0.929 135 E CB 0.757 30.451 29.700 -0.011 0.000 0.971 135 E HN 0.690 nan 8.360 nan 0.000 0.438 136 P HA 0.013 nan 4.420 nan 0.000 0.255 136 P C 1.171 178.467 177.300 -0.005 0.000 1.248 136 P CA 0.252 63.382 63.100 0.050 0.000 0.807 136 P CB 0.423 32.238 31.700 0.192 0.000 1.150 137 V N 0.710 120.468 119.914 -0.260 0.000 2.667 137 V HA -0.127 3.975 4.120 -0.031 0.000 0.252 137 V C 2.801 178.448 176.094 -0.745 0.000 1.065 137 V CA 1.365 63.290 62.300 -0.624 0.000 1.083 137 V CB -0.910 30.306 31.823 -1.012 0.000 0.692 137 V HN 0.003 nan 8.190 nan 0.000 0.468 138 R N -0.232 120.002 120.500 -0.442 0.000 2.103 138 R HA -0.282 4.040 4.340 -0.031 0.000 0.242 138 R C 2.338 178.553 176.300 -0.141 0.000 1.142 138 R CA 2.443 58.385 56.100 -0.264 0.000 0.960 138 R CB -0.324 29.967 30.300 -0.014 0.000 0.858 138 R HN 0.550 nan 8.270 nan 0.000 0.439 139 Q N 0.188 119.938 119.800 -0.084 0.000 2.170 139 Q HA -0.088 4.233 4.340 -0.031 0.000 0.203 139 Q C 1.884 177.884 176.000 0.000 0.000 0.976 139 Q CA 1.761 57.556 55.803 -0.013 0.000 0.858 139 Q CB -0.101 28.637 28.738 0.001 0.000 0.907 139 Q HN 0.282 nan 8.270 nan 0.000 0.433 140 V N 0.060 119.953 119.914 -0.036 0.000 2.358 140 V HA -0.196 3.905 4.120 -0.031 0.000 0.246 140 V C 2.006 178.193 176.094 0.155 0.000 1.047 140 V CA 1.796 64.128 62.300 0.053 0.000 1.035 140 V CB -0.741 31.151 31.823 0.114 0.000 0.658 140 V HN 0.381 nan 8.190 nan 0.000 0.452 141 F N -0.121 119.786 119.950 -0.072 0.000 2.134 141 F HA -0.137 4.376 4.527 -0.023 0.000 0.299 141 F C 2.718 178.483 175.800 -0.058 0.000 1.097 141 F CA 0.808 58.718 58.000 -0.150 0.000 1.264 141 F CB -0.174 38.540 39.000 -0.476 0.000 1.001 141 F HN 0.162 nan 8.300 nan 0.000 0.479 142 E N 0.610 120.923 120.200 0.188 0.000 2.150 142 E HA -0.223 4.109 4.350 -0.031 0.000 0.193 142 E C 1.831 178.475 176.600 0.074 0.000 0.985 142 E CA 0.903 57.387 56.400 0.139 0.000 0.814 142 E CB -0.424 29.348 29.700 0.120 0.000 0.752 142 E HN 0.545 nan 8.360 nan 0.000 0.466 143 E N 1.122 121.362 120.200 0.068 0.000 2.106 143 E HA -0.164 4.168 4.350 -0.031 0.000 0.192 143 E C 1.749 178.365 176.600 0.027 0.000 0.984 143 E CA 1.017 57.442 56.400 0.043 0.000 0.806 143 E CB 0.158 29.885 29.700 0.045 0.000 0.750 143 E HN 0.088 nan 8.360 nan 0.000 0.458 144 K N 0.019 120.438 120.400 0.033 0.000 2.097 144 K HA -0.052 4.250 4.320 -0.031 0.000 0.205 144 K C 2.174 178.716 176.600 -0.097 0.000 1.050 144 K CA 0.871 57.143 56.287 -0.026 0.000 0.938 144 K CB -0.065 32.418 32.500 -0.029 0.000 0.718 144 K HN 0.131 nan 8.250 nan 0.000 0.442 145 A N 1.147 123.928 122.820 -0.065 0.000 1.933 145 A HA -0.142 4.160 4.320 -0.031 0.000 0.218 145 A C 2.207 179.738 177.584 -0.087 0.000 1.175 145 A CA 1.700 53.677 52.037 -0.101 0.000 0.628 145 A CB -0.458 18.527 19.000 -0.024 0.000 0.814 145 A HN 0.146 nan 8.150 nan 0.000 0.444 146 S N -0.259 115.418 115.700 -0.038 0.000 2.382 146 S HA -0.087 4.364 4.470 -0.031 0.000 0.228 146 S C 1.765 176.345 174.600 -0.034 0.000 1.027 146 S CA 1.339 59.524 58.200 -0.025 0.000 0.991 146 S CB -0.434 62.765 63.200 -0.002 0.000 0.823 146 S HN 0.557 nan 8.310 nan 0.000 0.469 147 I N 1.129 121.675 120.570 -0.039 0.000 2.315 147 I HA -0.186 3.966 4.170 -0.031 0.000 0.248 147 I C 2.596 178.678 176.117 -0.058 0.000 1.117 147 I CA 1.049 62.337 61.300 -0.019 0.000 1.404 147 I CB -0.282 37.721 38.000 0.004 0.000 1.071 147 I HN 0.219 nan 8.210 nan 0.000 0.419 148 R N 0.341 120.736 120.500 -0.175 0.000 2.081 148 R HA -0.131 4.190 4.340 -0.031 0.000 0.235 148 R C 2.422 178.644 176.300 -0.129 0.000 1.131 148 R CA 1.057 56.999 56.100 -0.263 0.000 0.960 148 R CB -0.282 29.719 30.300 -0.499 0.000 0.856 148 R HN 0.280 nan 8.270 nan 0.000 0.436 149 R N 0.393 120.838 120.500 -0.091 0.000 2.096 149 R HA -0.077 4.245 4.340 -0.031 0.000 0.235 149 R C 2.287 178.574 176.300 -0.021 0.000 1.127 149 R CA 0.992 57.063 56.100 -0.048 0.000 0.968 149 R CB -0.891 29.389 30.300 -0.033 0.000 0.861 149 R HN 0.150 nan 8.270 nan 0.000 0.440 150 V N 1.523 121.432 119.914 -0.008 0.000 2.307 150 V HA -0.202 3.899 4.120 -0.031 0.000 0.245 150 V C 2.456 178.570 176.094 0.033 0.000 1.045 150 V CA 1.567 63.877 62.300 0.017 0.000 1.024 150 V CB -0.444 31.397 31.823 0.029 0.000 0.651 150 V HN 0.162 nan 8.190 nan 0.000 0.449 151 I N 0.030 120.628 120.570 0.046 0.000 2.163 151 I HA -0.292 3.860 4.170 -0.031 0.000 0.243 151 I C 2.563 178.710 176.117 0.049 0.000 1.085 151 I CA 1.882 63.234 61.300 0.086 0.000 1.347 151 I CB -0.415 37.655 38.000 0.118 0.000 1.044 151 I HN 0.397 nan 8.210 nan 0.000 0.408 152 E N 0.822 121.004 120.200 -0.030 0.000 2.072 152 E HA -0.183 4.149 4.350 -0.031 0.000 0.191 152 E C 2.340 178.971 176.600 0.053 0.000 0.985 152 E CA 1.246 57.655 56.400 0.015 0.000 0.801 152 E CB -0.223 29.459 29.700 -0.029 0.000 0.750 152 E HN 0.516 nan 8.360 nan 0.000 0.452 153 A N 1.553 124.391 122.820 0.030 0.000 1.902 153 A HA -0.188 4.114 4.320 -0.031 0.000 0.217 153 A C 1.913 179.520 177.584 0.037 0.000 1.181 153 A CA 1.192 53.247 52.037 0.030 0.000 0.623 153 A CB -0.233 18.778 19.000 0.019 0.000 0.818 153 A HN 0.057 nan 8.150 nan 0.000 0.443 154 E N -1.090 119.136 120.200 0.043 0.000 2.418 154 E HA 0.076 4.407 4.350 -0.031 0.000 0.197 154 E C 1.240 177.872 176.600 0.054 0.000 1.026 154 E CA 0.701 57.126 56.400 0.042 0.000 0.862 154 E CB -0.351 29.373 29.700 0.039 0.000 0.799 154 E HN 0.819 nan 8.360 nan 0.000 0.518 155 G N 1.306 110.152 108.800 0.077 0.000 2.176 155 G HA2 -0.274 3.667 3.960 -0.031 0.000 0.252 155 G HA3 -0.274 3.667 3.960 -0.031 0.000 0.252 155 G C 0.294 175.253 174.900 0.098 0.000 1.024 155 G CA 0.383 45.534 45.100 0.084 0.000 0.755 155 G HN 0.159 nan 8.290 nan 0.000 0.507 156 V N 2.636 122.632 119.914 0.137 0.000 2.488 156 V HA 0.370 4.472 4.120 -0.031 0.000 0.277 156 V C -0.966 175.260 176.094 0.220 0.000 1.046 156 V CA -1.260 61.132 62.300 0.153 0.000 0.986 156 V CB 1.299 33.225 31.823 0.172 0.000 0.989 156 V HN 0.309 nan 8.190 nan 0.000 0.475 157 P HA 0.137 nan 4.420 nan 0.000 0.267 157 P C -1.327 176.000 177.300 0.044 0.000 1.205 157 P CA 0.317 63.420 63.100 0.005 0.000 0.765 157 P CB 0.257 31.940 31.700 -0.028 0.000 0.828 158 Y N -0.279 119.919 120.300 -0.169 0.000 2.634 158 Y HA 0.852 5.385 4.550 -0.028 0.000 0.340 158 Y C -0.854 174.692 175.900 -0.589 0.000 1.058 158 Y CA -1.214 56.688 58.100 -0.330 0.000 1.081 158 Y CB 1.037 39.289 38.460 -0.346 0.000 1.295 158 Y HN 0.216 nan 8.280 nan 0.000 0.487 159 T N 1.462 115.644 114.554 -0.619 0.000 3.071 159 T HA 0.337 4.668 4.350 -0.031 0.000 0.311 159 T C -1.769 172.567 174.700 -0.606 0.000 1.042 159 T CA -0.731 60.891 62.100 -0.795 0.000 1.028 159 T CB 0.319 68.478 68.868 -1.182 0.000 1.068 159 T HN 0.625 nan 8.240 nan 0.000 0.451 160 Y N 2.912 123.048 120.300 -0.274 0.000 2.385 160 Y HA 0.431 4.965 4.550 -0.028 0.000 0.341 160 Y C 0.220 175.924 175.900 -0.327 0.000 0.965 160 Y CA -1.333 56.592 58.100 -0.292 0.000 1.180 160 Y CB 0.954 39.278 38.460 -0.226 0.000 1.139 160 Y HN 0.260 nan 8.280 nan 0.000 0.502 161 L N 5.393 126.489 121.223 -0.212 0.000 2.282 161 L HA 0.280 4.602 4.340 -0.031 0.000 0.287 161 L C -0.867 175.787 176.870 -0.360 0.000 1.075 161 L CA -0.213 54.473 54.840 -0.256 0.000 0.839 161 L CB -0.290 41.602 42.059 -0.279 0.000 1.219 161 L HN 0.801 nan 8.230 nan 0.000 0.434 162 C N 4.868 123.972 119.300 -0.327 0.000 2.146 162 C HA 0.194 4.636 4.460 -0.031 0.000 0.338 162 C C 1.744 176.514 174.990 -0.368 0.000 1.074 162 C CA -0.903 57.881 59.018 -0.390 0.000 1.527 162 C CB -1.038 26.467 27.740 -0.392 0.000 1.915 162 C HN 0.932 nan 8.230 nan 0.000 0.453 163 C N 1.740 120.836 119.300 -0.340 0.000 2.697 163 C HA 0.194 4.635 4.460 -0.031 0.000 0.267 163 C C 1.403 176.195 174.990 -0.329 0.000 1.278 163 C CA -0.048 58.795 59.018 -0.291 0.000 1.708 163 C CB -1.889 25.691 27.740 -0.266 0.000 1.860 163 C HN 0.929 nan 8.230 nan 0.000 0.589 164 H N 1.399 120.294 119.070 -0.292 0.000 1.452 164 H HA -0.272 4.265 4.556 -0.031 0.000 0.090 164 H C 0.866 175.900 175.328 -0.491 0.000 0.692 164 H CA 1.830 57.671 56.048 -0.345 0.000 1.901 164 H CB -1.917 27.656 29.762 -0.315 0.000 2.257 164 H HN 0.728 nan 8.280 nan 0.000 0.961 165 A N 1.898 124.431 122.820 -0.478 0.000 2.310 165 A HA 0.457 4.759 4.320 -0.031 0.000 0.300 165 A C -0.327 177.176 177.584 -0.134 0.000 1.269 165 A CA -0.244 51.390 52.037 -0.672 0.000 0.909 165 A CB -0.671 17.597 19.000 -1.221 0.000 1.144 165 A HN 0.277 nan 8.150 nan 0.000 0.540 166 F N 2.155 122.273 119.950 0.281 0.000 2.529 166 F HA 0.108 4.616 4.527 -0.032 0.000 0.365 166 F C 2.244 178.232 175.800 0.314 0.000 1.102 166 F CA 1.061 59.263 58.000 0.337 0.000 1.271 166 F CB 0.778 40.103 39.000 0.540 0.000 1.120 166 F HN 0.778 nan 8.300 nan 0.000 0.579 167 T N -0.546 114.156 114.554 0.247 0.000 2.746 167 T HA -0.138 4.194 4.350 -0.031 0.000 0.267 167 T C 2.182 176.805 174.700 -0.127 0.000 1.039 167 T CA 1.117 63.113 62.100 -0.174 0.000 1.142 167 T CB -0.928 67.386 68.868 -0.922 0.000 0.866 167 T HN 0.717 nan 8.240 nan 0.000 0.444 168 G N -0.776 108.013 108.800 -0.018 0.000 2.559 168 G HA2 -0.005 3.937 3.960 -0.031 0.000 0.216 168 G HA3 -0.005 3.937 3.960 -0.031 0.000 0.216 168 G C 0.993 175.786 174.900 -0.179 0.000 1.126 168 G CA 0.377 45.446 45.100 -0.052 0.000 0.778 168 G HN 0.594 nan 8.290 nan 0.000 0.543 169 Y N -1.987 118.461 120.300 0.247 0.000 2.559 169 Y HA 0.390 4.923 4.550 -0.028 0.000 0.279 169 Y C 1.965 177.920 175.900 0.092 0.000 1.117 169 Y CA -0.170 58.030 58.100 0.166 0.000 1.263 169 Y CB 0.140 38.733 38.460 0.222 0.000 1.230 169 Y HN 0.137 nan 8.280 nan 0.000 0.528 170 F N -1.874 118.288 119.950 0.353 0.000 2.399 170 F HA 0.063 4.571 4.527 -0.031 0.000 0.282 170 F C 1.943 177.821 175.800 0.131 0.000 1.027 170 F CA 0.342 58.519 58.000 0.295 0.000 1.333 170 F CB -0.780 38.456 39.000 0.392 0.000 1.132 170 F HN -0.130 nan 8.300 nan 0.000 0.590 171 L N 0.725 122.123 121.223 0.291 0.000 2.141 171 L HA -0.039 4.283 4.340 -0.031 0.000 0.209 171 L C 2.469 179.304 176.870 -0.057 0.000 1.094 171 L CA 1.451 56.271 54.840 -0.035 0.000 0.763 171 L CB -0.698 41.232 42.059 -0.215 0.000 0.908 171 L HN 0.043 nan 8.230 nan 0.000 0.437 172 R N 0.435 120.954 120.500 0.031 0.000 2.117 172 R HA -0.202 4.120 4.340 -0.031 0.000 0.243 172 R C 1.086 177.147 176.300 -0.399 0.000 1.143 172 R CA 1.994 58.012 56.100 -0.137 0.000 0.968 172 R CB -0.355 29.947 30.300 0.003 0.000 0.863 172 R HN 0.806 nan 8.270 nan 0.000 0.444 173 N N -0.495 118.064 118.700 -0.235 0.000 2.282 173 N HA 0.058 4.780 4.740 -0.031 0.000 0.240 173 N C -0.578 174.783 175.510 -0.249 0.000 1.182 173 N CA -0.338 52.556 53.050 -0.260 0.000 0.874 173 N CB 0.632 39.029 38.487 -0.149 0.000 1.126 173 N HN -0.037 nan 8.380 nan 0.000 0.516 174 L N 0.498 121.563 121.223 -0.263 0.000 3.742 174 L HA -0.330 3.991 4.340 -0.031 0.000 0.431 174 L C 0.819 177.563 176.870 -0.210 0.000 1.220 174 L CA 0.772 55.473 54.840 -0.233 0.000 0.863 174 L CB -2.097 39.797 42.059 -0.275 0.000 1.751 174 L HN 0.568 nan 8.230 nan 0.000 0.922 175 A N -1.860 120.825 122.820 -0.225 0.000 2.783 175 A HA -0.250 4.052 4.320 -0.031 0.000 0.292 175 A C 0.834 178.080 177.584 -0.564 0.000 1.495 175 A CA 1.491 53.197 52.037 -0.552 0.000 0.787 175 A CB -1.062 17.608 19.000 -0.549 0.000 1.017 175 A HN 0.548 nan 8.150 nan 0.000 0.516 176 Q N -0.603 119.041 119.800 -0.260 0.000 2.256 176 Q HA 0.640 4.962 4.340 -0.031 0.000 0.257 176 Q C 0.338 176.336 176.000 -0.003 0.000 0.936 176 Q CA -0.504 55.221 55.803 -0.130 0.000 0.903 176 Q CB 1.224 29.899 28.738 -0.105 0.000 1.263 176 Q HN 0.640 nan 8.270 nan 0.000 0.440 177 L N 2.286 123.550 121.223 0.068 0.000 2.439 177 L HA 0.031 4.353 4.340 -0.031 0.000 0.269 177 L C 0.284 177.192 176.870 0.063 0.000 1.179 177 L CA 0.034 54.946 54.840 0.119 0.000 0.828 177 L CB 0.270 42.406 42.059 0.129 0.000 1.106 177 L HN 0.669 nan 8.230 nan 0.000 0.467 178 D N 1.488 121.927 120.400 0.065 0.000 2.689 178 D HA -0.162 4.460 4.640 -0.031 0.000 0.237 178 D C -0.290 176.022 176.300 0.019 0.000 1.148 178 D CA 1.093 55.119 54.000 0.043 0.000 0.656 178 D CB -0.503 40.327 40.800 0.050 0.000 1.050 178 D HN 0.672 nan 8.370 nan 0.000 0.426 179 A N -0.558 122.266 122.820 0.007 0.000 2.488 179 A HA 0.644 4.946 4.320 -0.031 0.000 0.298 179 A C 0.929 178.492 177.584 -0.036 0.000 1.044 179 A CA 0.124 52.148 52.037 -0.022 0.000 0.693 179 A CB 1.614 20.586 19.000 -0.046 0.000 1.272 179 A HN 0.076 nan 8.150 nan 0.000 0.402 180 T N -1.729 112.798 114.554 -0.044 0.000 3.034 180 T HA 0.254 4.586 4.350 -0.031 0.000 0.248 180 T C 0.183 174.805 174.700 -0.130 0.000 1.040 180 T CA 0.939 63.010 62.100 -0.050 0.000 1.107 180 T CB -0.110 68.754 68.868 -0.007 0.000 0.932 180 T HN 0.472 nan 8.240 nan 0.000 0.474 181 D N 1.861 122.163 120.400 -0.163 0.000 2.392 181 D HA 0.539 5.161 4.640 -0.031 0.000 0.246 181 D C -2.895 173.170 176.300 -0.392 0.000 1.013 181 D CA -2.111 51.688 54.000 -0.335 0.000 0.993 181 D CB 1.263 41.978 40.800 -0.141 0.000 1.219 181 D HN 0.007 nan 8.370 nan 0.000 0.538 182 P HA 0.156 nan 4.420 nan 0.000 0.267 182 P C -2.400 174.748 177.300 -0.255 0.000 1.205 182 P CA -0.784 61.908 63.100 -0.680 0.000 0.765 182 P CB -0.105 30.692 31.700 -1.504 0.000 0.828 183 P HA 0.153 nan 4.420 nan 0.000 0.271 183 P C -0.084 177.371 177.300 0.259 0.000 1.216 183 P CA 0.055 63.176 63.100 0.034 0.000 0.776 183 P CB 1.172 32.868 31.700 -0.007 0.000 0.881 184 R N 1.043 121.677 120.500 0.223 0.000 2.437 184 R HA 0.132 4.454 4.340 -0.031 0.000 0.257 184 R C 0.596 176.966 176.300 0.117 0.000 0.927 184 R CA 0.178 56.422 56.100 0.240 0.000 1.078 184 R CB 0.268 30.678 30.300 0.183 0.000 1.161 184 R HN 0.435 nan 8.270 nan 0.000 0.529 185 D N 0.144 120.597 120.400 0.089 0.000 2.680 185 D HA 0.139 4.760 4.640 -0.031 0.000 0.295 185 D C -0.482 175.841 176.300 0.038 0.000 1.097 185 D CA 0.714 54.744 54.000 0.050 0.000 0.952 185 D CB 0.872 41.693 40.800 0.036 0.000 1.491 185 D HN -0.143 nan 8.370 nan 0.000 0.486 186 K N 0.221 120.640 120.400 0.032 0.000 2.464 186 K HA 0.641 4.943 4.320 -0.031 0.000 0.253 186 K C -1.712 174.885 176.600 -0.006 0.000 0.933 186 K CA -0.937 55.356 56.287 0.010 0.000 0.801 186 K CB 3.634 36.136 32.500 0.003 0.000 1.271 186 K HN -0.116 nan 8.250 nan 0.000 0.430 187 V N 2.041 121.935 119.914 -0.034 0.000 2.971 187 V HA 0.494 4.596 4.120 -0.031 0.000 0.309 187 V C -1.568 174.458 176.094 -0.114 0.000 1.130 187 V CA -0.730 61.530 62.300 -0.067 0.000 0.964 187 V CB 2.260 34.043 31.823 -0.065 0.000 1.029 187 V HN 0.515 nan 8.190 nan 0.000 0.427 188 V N 6.998 126.844 119.914 -0.114 0.000 2.417 188 V HA 0.572 4.673 4.120 -0.031 0.000 0.291 188 V C -0.450 175.550 176.094 -0.157 0.000 1.024 188 V CA -0.404 61.820 62.300 -0.128 0.000 0.861 188 V CB 1.603 33.388 31.823 -0.064 0.000 0.985 188 V HN 0.707 nan 8.190 nan 0.000 0.436 189 I N 5.517 125.950 120.570 -0.228 0.000 2.404 189 I HA 0.402 4.553 4.170 -0.031 0.000 0.293 189 I C -0.153 175.944 176.117 -0.034 0.000 0.992 189 I CA -0.186 61.006 61.300 -0.180 0.000 1.149 189 I CB 1.584 39.366 38.000 -0.363 0.000 1.315 189 I HN 0.342 nan 8.210 nan 0.000 0.446 190 L N 6.345 127.581 121.223 0.023 0.000 2.319 190 L HA 0.627 4.948 4.340 -0.031 0.000 0.280 190 L C 1.069 178.007 176.870 0.113 0.000 1.099 190 L CA -0.139 54.751 54.840 0.083 0.000 0.828 190 L CB 0.039 42.162 42.059 0.107 0.000 1.150 190 L HN 0.947 nan 8.230 nan 0.000 0.442 191 G N 3.385 112.266 108.800 0.134 0.000 2.645 191 G HA2 -0.311 3.631 3.960 -0.031 0.000 0.239 191 G HA3 -0.311 3.631 3.960 -0.031 0.000 0.239 191 G C 0.356 175.371 174.900 0.191 0.000 1.331 191 G CA 0.201 45.379 45.100 0.130 0.000 0.890 191 G HN 0.910 nan 8.290 nan 0.000 0.572 192 D N 0.297 120.771 120.400 0.124 0.000 2.355 192 D HA 0.330 4.951 4.640 -0.031 0.000 0.218 192 D C 1.899 178.309 176.300 0.183 0.000 1.004 192 D CA 1.404 55.459 54.000 0.092 0.000 0.880 192 D CB -0.544 40.239 40.800 -0.028 0.000 0.911 192 D HN 2.321 nan 8.370 nan 0.000 0.528 193 G N 0.610 109.521 108.800 0.186 0.000 2.148 193 G HA2 -0.286 3.656 3.960 -0.031 0.000 0.254 193 G HA3 -0.286 3.656 3.960 -0.031 0.000 0.254 193 G C 0.413 175.364 174.900 0.084 0.000 0.981 193 G CA 0.185 45.386 45.100 0.168 0.000 0.670 193 G HN 0.409 nan 8.290 nan 0.000 0.528 194 N N 0.016 118.740 118.700 0.040 0.000 2.380 194 N HA 0.281 5.003 4.740 -0.031 0.000 0.255 194 N C -0.093 175.399 175.510 -0.030 0.000 1.158 194 N CA 0.195 53.247 53.050 0.002 0.000 0.878 194 N CB 1.363 39.846 38.487 -0.006 0.000 1.138 194 N HN 0.259 nan 8.380 nan 0.000 0.509 195 V N 1.458 121.349 119.914 -0.039 0.000 2.370 195 V HA 0.201 4.303 4.120 -0.031 0.000 0.283 195 V C 0.480 176.484 176.094 -0.149 0.000 1.023 195 V CA -0.969 61.283 62.300 -0.080 0.000 0.857 195 V CB 1.839 33.626 31.823 -0.058 0.000 0.985 195 V HN -0.044 nan 8.190 nan 0.000 0.443 196 K N 3.194 123.439 120.400 -0.259 0.000 2.448 196 K HA 0.355 4.656 4.320 -0.031 0.000 0.278 196 K C 0.415 176.726 176.600 -0.481 0.000 1.009 196 K CA 0.240 56.223 56.287 -0.507 0.000 0.995 196 K CB 1.169 33.077 32.500 -0.988 0.000 0.917 196 K HN 0.918 nan 8.250 nan 0.000 0.481 197 G N -0.099 108.425 108.800 -0.460 0.000 2.533 197 G HA2 0.655 4.596 3.960 -0.031 0.000 0.304 197 G HA3 0.655 4.596 3.960 -0.031 0.000 0.304 197 G C -1.449 173.125 174.900 -0.543 0.000 1.263 197 G CA -0.668 44.146 45.100 -0.477 0.000 0.964 197 G HN 0.560 nan 8.290 nan 0.000 0.479 198 A N 0.501 122.934 122.820 -0.646 0.000 2.304 198 A HA 0.773 5.074 4.320 -0.031 0.000 0.314 198 A C -1.505 175.719 177.584 -0.601 0.000 1.187 198 A CA -0.564 51.238 52.037 -0.392 0.000 0.810 198 A CB 0.646 19.488 19.000 -0.264 0.000 1.183 198 A HN 0.587 nan 8.150 nan 0.000 0.487 199 Y N 0.806 121.057 120.300 -0.081 0.000 2.429 199 Y HA 0.681 5.213 4.550 -0.030 0.000 0.342 199 Y C 0.133 176.000 175.900 -0.056 0.000 1.004 199 Y CA -0.803 57.251 58.100 -0.077 0.000 1.075 199 Y CB 2.329 40.763 38.460 -0.044 0.000 1.214 199 Y HN 0.583 nan 8.280 nan 0.000 0.455 200 V N 2.024 121.996 119.914 0.096 0.000 2.969 200 V HA 0.488 4.590 4.120 -0.031 0.000 0.304 200 V C -0.543 175.641 176.094 0.150 0.000 1.192 200 V CA -0.627 61.730 62.300 0.095 0.000 0.962 200 V CB 2.265 34.096 31.823 0.013 0.000 1.045 200 V HN 0.921 nan 8.190 nan 0.000 0.428 201 T N 1.977 116.636 114.554 0.175 0.000 2.860 201 T HA 0.352 4.684 4.350 -0.031 0.000 0.299 201 T C 0.826 175.669 174.700 0.239 0.000 1.045 201 T CA 0.262 62.461 62.100 0.164 0.000 1.071 201 T CB 1.194 70.155 68.868 0.156 0.000 0.985 201 T HN 0.757 nan 8.240 nan 0.000 0.537 202 E N 1.319 121.624 120.200 0.174 0.000 2.077 202 E HA 0.002 4.333 4.350 -0.031 0.000 0.193 202 E C 2.408 178.921 176.600 -0.146 0.000 0.989 202 E CA 1.604 58.062 56.400 0.097 0.000 0.800 202 E CB -0.911 28.694 29.700 -0.157 0.000 0.746 202 E HN 0.811 nan 8.360 nan 0.000 0.452 203 A N 1.299 123.896 122.820 -0.372 0.000 1.883 203 A HA -0.241 4.061 4.320 -0.031 0.000 0.217 203 A C 1.693 179.339 177.584 0.105 0.000 1.186 203 A CA 1.986 53.934 52.037 -0.148 0.000 0.624 203 A CB -0.599 18.395 19.000 -0.010 0.000 0.822 203 A HN 0.118 nan 8.150 nan 0.000 0.444 204 D N -0.489 120.002 120.400 0.152 0.000 2.178 204 D HA -0.071 4.551 4.640 -0.031 0.000 0.202 204 D C 1.993 178.500 176.300 0.344 0.000 0.974 204 D CA 1.140 55.278 54.000 0.229 0.000 0.841 204 D CB -0.335 40.667 40.800 0.336 0.000 0.953 204 D HN 0.209 nan 8.370 nan 0.000 0.478 205 V N 0.804 120.928 119.914 0.350 0.000 2.407 205 V HA -0.155 3.947 4.120 -0.031 0.000 0.248 205 V C 2.493 178.792 176.094 0.342 0.000 1.055 205 V CA 1.942 64.483 62.300 0.400 0.000 1.049 205 V CB -0.885 31.231 31.823 0.488 0.000 0.662 205 V HN 0.241 nan 8.190 nan 0.000 0.455 206 G N -0.351 108.610 108.800 0.268 0.000 2.421 206 G HA2 -0.249 3.692 3.960 -0.031 0.000 0.216 206 G HA3 -0.249 3.692 3.960 -0.031 0.000 0.216 206 G C 1.697 176.668 174.900 0.119 0.000 1.171 206 G CA 1.557 46.776 45.100 0.198 0.000 0.775 206 G HN 0.463 nan 8.290 nan 0.000 0.543 207 T N 1.005 115.603 114.554 0.074 0.000 2.684 207 T HA -0.104 4.227 4.350 -0.031 0.000 0.267 207 T C 2.081 176.691 174.700 -0.150 0.000 1.036 207 T CA 1.231 63.282 62.100 -0.083 0.000 1.148 207 T CB -0.381 68.368 68.868 -0.199 0.000 0.863 207 T HN 0.266 nan 8.240 nan 0.000 0.436 208 F N 1.409 121.382 119.950 0.037 0.000 2.234 208 F HA -0.082 4.427 4.527 -0.030 0.000 0.299 208 F C 2.830 178.622 175.800 -0.013 0.000 1.087 208 F CA 0.780 58.776 58.000 -0.006 0.000 1.340 208 F CB -0.738 38.308 39.000 0.076 0.000 1.031 208 F HN 0.101 nan 8.300 nan 0.000 0.500 209 T N 0.342 115.023 114.554 0.212 0.000 2.777 209 T HA -0.151 4.181 4.350 -0.031 0.000 0.266 209 T C 1.822 176.483 174.700 -0.064 0.000 1.040 209 T CA 1.292 63.455 62.100 0.105 0.000 1.141 209 T CB -0.272 68.669 68.868 0.122 0.000 0.868 209 T HN 0.010 nan 8.240 nan 0.000 0.444 210 I N 0.726 121.256 120.570 -0.067 0.000 2.353 210 I HA -0.010 4.142 4.170 -0.031 0.000 0.248 210 I C 2.483 178.545 176.117 -0.092 0.000 1.119 210 I CA 0.863 62.107 61.300 -0.092 0.000 1.417 210 I CB -0.451 37.508 38.000 -0.068 0.000 1.078 210 I HN -0.019 nan 8.210 nan 0.000 0.421 211 R N 0.640 121.040 120.500 -0.167 0.000 2.081 211 R HA -0.057 4.264 4.340 -0.031 0.000 0.235 211 R C 2.270 178.403 176.300 -0.278 0.000 1.131 211 R CA 1.567 57.465 56.100 -0.336 0.000 0.960 211 R CB -1.047 28.841 30.300 -0.686 0.000 0.856 211 R HN 0.403 nan 8.270 nan 0.000 0.436 212 A N 0.869 123.624 122.820 -0.108 0.000 1.898 212 A HA -0.043 4.259 4.320 -0.031 0.000 0.216 212 A C 2.371 180.125 177.584 0.283 0.000 1.181 212 A CA 1.700 53.844 52.037 0.179 0.000 0.620 212 A CB -0.536 18.680 19.000 0.359 0.000 0.819 212 A HN 0.345 nan 8.150 nan 0.000 0.442 213 A N 0.272 123.262 122.820 0.284 0.000 1.940 213 A HA -0.181 4.120 4.320 -0.031 0.000 0.219 213 A C 1.746 179.428 177.584 0.162 0.000 1.176 213 A CA 1.697 53.914 52.037 0.300 0.000 0.631 213 A CB -0.514 18.519 19.000 0.054 0.000 0.814 213 A HN 0.537 nan 8.150 nan 0.000 0.446 214 N N 0.155 118.904 118.700 0.081 0.000 2.398 214 N HA -0.009 4.713 4.740 -0.031 0.000 0.188 214 N C -0.489 175.063 175.510 0.070 0.000 1.122 214 N CA 0.383 53.467 53.050 0.057 0.000 0.866 214 N CB 0.063 38.563 38.487 0.021 0.000 0.970 214 N HN 0.471 nan 8.380 nan 0.000 0.462 215 D N 1.365 121.826 120.400 0.101 0.000 2.412 215 D HA 0.156 4.778 4.640 -0.031 0.000 0.224 215 D C -1.464 174.892 176.300 0.093 0.000 1.093 215 D CA -2.284 51.795 54.000 0.132 0.000 0.850 215 D CB 1.636 42.591 40.800 0.257 0.000 1.046 215 D HN -0.008 nan 8.370 nan 0.000 0.507 216 P HA -0.140 nan 4.420 nan 0.000 0.221 216 P C 0.578 177.879 177.300 0.001 0.000 1.145 216 P CA 0.618 63.732 63.100 0.023 0.000 0.795 216 P CB 0.431 32.142 31.700 0.018 0.000 0.775 217 N N -0.132 118.582 118.700 0.023 0.000 2.520 217 N HA -0.057 4.665 4.740 -0.031 0.000 0.185 217 N C 1.439 176.931 175.510 -0.030 0.000 1.068 217 N CA 1.463 54.511 53.050 -0.003 0.000 0.911 217 N CB -0.748 37.745 38.487 0.011 0.000 0.961 217 N HN 0.359 nan 8.380 nan 0.000 0.446 218 T N -1.731 112.811 114.554 -0.020 0.000 3.144 218 T HA 0.127 4.459 4.350 -0.031 0.000 0.249 218 T C 0.715 175.285 174.700 -0.217 0.000 1.089 218 T CA -0.475 61.575 62.100 -0.082 0.000 0.989 218 T CB -0.336 68.520 68.868 -0.020 0.000 0.992 218 T HN -0.033 nan 8.240 nan 0.000 0.540 219 L N 2.819 123.921 121.223 -0.201 0.000 2.584 219 L HA 0.194 4.516 4.340 -0.031 0.000 0.272 219 L C 0.346 176.938 176.870 -0.463 0.000 1.195 219 L CA 0.665 55.327 54.840 -0.296 0.000 0.920 219 L CB -1.099 40.843 42.059 -0.195 0.000 1.173 219 L HN 0.508 nan 8.230 nan 0.000 0.489 220 N N 2.569 120.760 118.700 -0.847 0.000 2.727 220 N HA -0.215 4.507 4.740 -0.031 0.000 0.249 220 N C -0.873 174.145 175.510 -0.820 0.000 1.048 220 N CA 0.510 52.661 53.050 -1.498 0.000 0.714 220 N CB -0.493 37.453 38.487 -0.902 0.000 0.959 220 N HN 0.564 nan 8.380 nan 0.000 0.544 221 K N 0.093 120.137 120.400 -0.594 0.000 2.443 221 K HA 0.721 5.023 4.320 -0.031 0.000 0.251 221 K C -0.556 175.898 176.600 -0.244 0.000 0.972 221 K CA -0.575 55.552 56.287 -0.267 0.000 0.833 221 K CB 2.071 34.463 32.500 -0.180 0.000 1.317 221 K HN 0.093 nan 8.250 nan 0.000 0.441 222 A N 1.434 124.198 122.820 -0.092 0.000 2.292 222 A HA 0.523 4.825 4.320 -0.031 0.000 0.319 222 A C -0.496 176.920 177.584 -0.280 0.000 1.206 222 A CA -0.623 51.333 52.037 -0.137 0.000 0.835 222 A CB 0.631 19.620 19.000 -0.018 0.000 1.164 222 A HN 0.313 nan 8.150 nan 0.000 0.505 223 V N 4.913 124.639 119.914 -0.313 0.000 2.370 223 V HA 0.298 4.400 4.120 -0.031 0.000 0.279 223 V C -0.318 175.559 176.094 -0.362 0.000 1.029 223 V CA -0.493 61.688 62.300 -0.199 0.000 0.870 223 V CB 0.893 32.718 31.823 0.004 0.000 0.984 223 V HN 0.881 nan 8.190 nan 0.000 0.451 224 H N 5.342 124.412 119.070 0.000 0.000 2.459 224 H HA 0.461 4.998 4.556 -0.031 0.000 0.332 224 H C -0.731 174.539 175.328 -0.095 0.000 1.094 224 H CA -0.710 55.338 56.048 0.001 0.000 1.224 224 H CB 2.177 31.994 29.762 0.093 0.000 1.449 224 H HN 0.357 nan 8.280 nan 0.000 0.484 225 I N 3.961 124.514 120.570 -0.028 0.000 2.307 225 I HA 0.214 4.366 4.170 -0.031 0.000 0.287 225 I C 0.203 176.232 176.117 -0.146 0.000 1.054 225 I CA -0.364 60.809 61.300 -0.212 0.000 1.218 225 I CB 0.308 38.127 38.000 -0.301 0.000 1.398 225 I HN 0.402 nan 8.210 nan 0.000 0.475 226 R N 5.825 126.180 120.500 -0.241 0.000 2.513 226 R HA 0.493 4.815 4.340 -0.031 0.000 0.283 226 R C -0.843 175.256 176.300 -0.335 0.000 1.535 226 R CA -0.334 55.596 56.100 -0.284 0.000 1.315 226 R CB 1.175 31.208 30.300 -0.445 0.000 1.163 226 R HN 0.483 nan 8.270 nan 0.000 0.573 227 L N 4.013 125.035 121.223 -0.335 0.000 2.319 227 L HA 0.302 4.624 4.340 -0.031 0.000 0.280 227 L C -1.354 175.404 176.870 -0.188 0.000 1.099 227 L CA -1.849 52.718 54.840 -0.456 0.000 0.828 227 L CB 0.826 42.292 42.059 -0.987 0.000 1.150 227 L HN 0.233 nan 8.230 nan 0.000 0.442 228 P HA -0.254 nan 4.420 nan 0.000 0.218 228 P C 0.950 178.356 177.300 0.177 0.000 1.165 228 P CA 1.704 64.840 63.100 0.061 0.000 0.922 228 P CB 0.159 31.918 31.700 0.099 0.000 0.794 229 K N -1.843 118.734 120.400 0.294 0.000 2.504 229 K HA 0.010 4.311 4.320 -0.031 0.000 0.195 229 K C 0.623 177.384 176.600 0.269 0.000 1.036 229 K CA 0.624 57.081 56.287 0.283 0.000 0.984 229 K CB -0.303 32.382 32.500 0.308 0.000 0.788 229 K HN 0.135 nan 8.250 nan 0.000 0.488 230 N N -0.386 118.464 118.700 0.249 0.000 2.187 230 N HA -0.028 4.694 4.740 -0.031 0.000 0.212 230 N C -1.031 174.636 175.510 0.261 0.000 1.152 230 N CA -0.049 53.146 53.050 0.242 0.000 0.872 230 N CB 0.377 38.984 38.487 0.201 0.000 1.025 230 N HN 0.080 nan 8.380 nan 0.000 0.514 231 Y N 1.845 122.173 120.300 0.047 0.000 2.594 231 Y HA 0.470 5.001 4.550 -0.031 0.000 0.342 231 Y C -0.808 175.116 175.900 0.041 0.000 1.010 231 Y CA -0.653 57.438 58.100 -0.015 0.000 1.270 231 Y CB -0.184 38.231 38.460 -0.075 0.000 1.125 231 Y HN -0.128 nan 8.280 nan 0.000 0.513 232 L N 4.237 125.435 121.223 -0.042 0.000 2.409 232 L HA 0.514 4.836 4.340 -0.031 0.000 0.262 232 L C 0.182 177.023 176.870 -0.049 0.000 0.992 232 L CA -1.191 53.639 54.840 -0.016 0.000 0.817 232 L CB 2.484 44.595 42.059 0.088 0.000 1.350 232 L HN 0.458 nan 8.230 nan 0.000 0.411 233 T N -2.411 112.106 114.554 -0.062 0.000 2.828 233 T HA 0.107 4.439 4.350 -0.031 0.000 0.290 233 T C 0.666 175.380 174.700 0.023 0.000 1.019 233 T CA -0.309 61.765 62.100 -0.044 0.000 1.031 233 T CB 1.464 70.310 68.868 -0.036 0.000 1.001 233 T HN 0.639 nan 8.240 nan 0.000 0.531 234 Q N 0.868 120.689 119.800 0.035 0.000 2.170 234 Q HA -0.111 4.211 4.340 -0.031 0.000 0.203 234 Q C 1.991 178.015 176.000 0.041 0.000 0.976 234 Q CA 2.112 57.939 55.803 0.040 0.000 0.858 234 Q CB -0.689 28.068 28.738 0.032 0.000 0.907 234 Q HN 0.849 nan 8.270 nan 0.000 0.433 235 N N -0.600 118.140 118.700 0.067 0.000 2.166 235 N HA -0.146 4.575 4.740 -0.031 0.000 0.186 235 N C 1.462 177.010 175.510 0.064 0.000 1.019 235 N CA 1.134 54.237 53.050 0.089 0.000 0.856 235 N CB -0.024 38.530 38.487 0.112 0.000 0.993 235 N HN 0.361 nan 8.380 nan 0.000 0.426 236 E N 0.323 120.551 120.200 0.046 0.000 2.106 236 E HA -0.104 4.228 4.350 -0.031 0.000 0.192 236 E C 2.002 178.630 176.600 0.047 0.000 0.984 236 E CA 0.647 57.073 56.400 0.044 0.000 0.806 236 E CB 0.142 29.862 29.700 0.033 0.000 0.750 236 E HN 0.124 nan 8.360 nan 0.000 0.458 237 V N 1.452 121.382 119.914 0.027 0.000 2.295 237 V HA -0.265 3.837 4.120 -0.031 0.000 0.246 237 V C 2.223 178.352 176.094 0.058 0.000 1.049 237 V CA 1.568 63.867 62.300 -0.002 0.000 1.024 237 V CB -0.344 31.426 31.823 -0.089 0.000 0.648 237 V HN 0.273 nan 8.190 nan 0.000 0.447 238 I N 0.362 120.968 120.570 0.060 0.000 2.226 238 I HA -0.247 3.904 4.170 -0.031 0.000 0.245 238 I C 2.635 178.835 176.117 0.138 0.000 1.100 238 I CA 1.515 62.880 61.300 0.109 0.000 1.374 238 I CB -0.574 37.464 38.000 0.064 0.000 1.057 238 I HN 0.298 nan 8.210 nan 0.000 0.413 239 A N 0.607 123.485 122.820 0.096 0.000 1.933 239 A HA -0.205 4.097 4.320 -0.031 0.000 0.218 239 A C 2.237 179.873 177.584 0.086 0.000 1.175 239 A CA 1.413 53.497 52.037 0.078 0.000 0.628 239 A CB -0.707 18.330 19.000 0.062 0.000 0.814 239 A HN 0.386 nan 8.150 nan 0.000 0.444 240 L N -0.889 120.400 121.223 0.109 0.000 2.017 240 L HA -0.131 4.191 4.340 -0.031 0.000 0.208 240 L C 2.264 179.243 176.870 0.181 0.000 1.073 240 L CA 2.154 57.068 54.840 0.123 0.000 0.745 240 L CB -0.769 41.365 42.059 0.125 0.000 0.894 240 L HN 0.693 nan 8.230 nan 0.000 0.432 241 W N 0.612 121.914 121.300 0.004 0.000 2.358 241 W HA -0.206 4.437 4.660 -0.029 0.000 0.303 241 W C 2.053 178.575 176.519 0.006 0.000 1.208 241 W CA 1.592 58.941 57.345 0.006 0.000 1.274 241 W CB 0.051 29.505 29.460 -0.011 0.000 1.138 241 W HN 0.302 nan 8.180 nan 0.000 0.515 242 E N 0.359 120.545 120.200 -0.022 0.000 2.118 242 E HA -0.298 4.034 4.350 -0.031 0.000 0.195 242 E C 2.164 178.664 176.600 -0.167 0.000 0.992 242 E CA 1.568 57.880 56.400 -0.147 0.000 0.804 242 E CB -0.369 29.315 29.700 -0.026 0.000 0.741 242 E HN 0.213 nan 8.360 nan 0.000 0.458 243 K N 1.326 121.675 120.400 -0.085 0.000 2.097 243 K HA -0.180 4.122 4.320 -0.031 0.000 0.206 243 K C 1.818 178.345 176.600 -0.122 0.000 1.049 243 K CA 1.233 57.477 56.287 -0.073 0.000 0.933 243 K CB 0.118 32.608 32.500 -0.018 0.000 0.717 243 K HN -0.048 nan 8.250 nan 0.000 0.442 244 K N 0.578 120.877 120.400 -0.170 0.000 2.057 244 K HA -0.088 4.214 4.320 -0.031 0.000 0.206 244 K C 2.011 178.405 176.600 -0.343 0.000 1.050 244 K CA 1.663 57.821 56.287 -0.215 0.000 0.935 244 K CB -0.113 32.288 32.500 -0.166 0.000 0.715 244 K HN 0.392 nan 8.250 nan 0.000 0.439 245 I N -3.209 117.033 120.570 -0.546 0.000 3.883 245 I HA 0.297 4.449 4.170 -0.031 0.000 0.326 245 I C 0.689 176.642 176.117 -0.273 0.000 1.283 245 I CA 0.141 61.158 61.300 -0.472 0.000 1.161 245 I CB 0.184 37.773 38.000 -0.686 0.000 1.012 245 I HN 0.137 nan 8.210 nan 0.000 0.421 246 G N 2.781 111.449 108.800 -0.220 0.000 2.249 246 G HA2 -0.306 3.635 3.960 -0.031 0.000 0.273 246 G HA3 -0.306 3.635 3.960 -0.031 0.000 0.273 246 G C -0.008 174.824 174.900 -0.113 0.000 1.036 246 G CA 0.782 45.801 45.100 -0.136 0.000 0.824 246 G HN 0.834 nan 8.290 nan 0.000 0.504 247 K N -1.879 118.444 120.400 -0.130 0.000 2.556 247 K HA 0.717 5.019 4.320 -0.031 0.000 0.274 247 K C -0.775 175.784 176.600 -0.069 0.000 0.966 247 K CA -0.994 55.242 56.287 -0.084 0.000 0.865 247 K CB 1.032 33.486 32.500 -0.076 0.000 1.444 247 K HN 0.003 nan 8.250 nan 0.000 0.433 248 T N 2.295 116.829 114.554 -0.033 0.000 2.799 248 T HA 0.343 4.675 4.350 -0.031 0.000 0.286 248 T C 0.026 174.730 174.700 0.006 0.000 0.973 248 T CA -0.738 61.357 62.100 -0.009 0.000 1.035 248 T CB 0.336 69.206 68.868 0.003 0.000 0.932 248 T HN 0.318 nan 8.240 nan 0.000 0.469 249 L N 2.857 124.094 121.223 0.024 0.000 2.395 249 L HA 0.346 4.668 4.340 -0.031 0.000 0.269 249 L C 0.946 177.830 176.870 0.023 0.000 1.133 249 L CA -0.710 54.151 54.840 0.035 0.000 0.812 249 L CB 0.609 42.707 42.059 0.065 0.000 1.125 249 L HN 0.588 nan 8.230 nan 0.000 0.452 250 E N 2.513 122.723 120.200 0.016 0.000 2.360 250 E HA 0.191 4.523 4.350 -0.031 0.000 0.269 250 E C -0.893 175.699 176.600 -0.013 0.000 1.022 250 E CA -0.078 56.328 56.400 0.010 0.000 0.887 250 E CB 0.882 30.588 29.700 0.009 0.000 0.990 250 E HN 0.380 nan 8.360 nan 0.000 0.426 251 K N 1.691 122.081 120.400 -0.015 0.000 2.324 251 K HA 0.427 4.728 4.320 -0.031 0.000 0.253 251 K C -0.984 175.559 176.600 -0.095 0.000 0.932 251 K CA -0.628 55.597 56.287 -0.104 0.000 0.799 251 K CB 2.244 34.674 32.500 -0.117 0.000 1.154 251 K HN 0.280 nan 8.250 nan 0.000 0.425 252 T N 2.152 116.584 114.554 -0.204 0.000 2.881 252 T HA 0.365 4.696 4.350 -0.031 0.000 0.291 252 T C -1.366 173.208 174.700 -0.210 0.000 0.990 252 T CA -0.633 61.412 62.100 -0.093 0.000 0.976 252 T CB 0.298 69.141 68.868 -0.041 0.000 0.970 252 T HN 0.277 nan 8.240 nan 0.000 0.438 253 Y N 1.609 121.920 120.300 0.018 0.000 2.341 253 Y HA 0.591 5.123 4.550 -0.031 0.000 0.337 253 Y C 0.087 176.001 175.900 0.024 0.000 1.014 253 Y CA -0.980 57.133 58.100 0.020 0.000 1.111 253 Y CB 1.234 39.704 38.460 0.018 0.000 1.194 253 Y HN 0.293 nan 8.280 nan 0.000 0.462 254 V N 3.241 123.243 119.914 0.147 0.000 2.459 254 V HA 0.355 4.457 4.120 -0.031 0.000 0.295 254 V C -0.133 176.027 176.094 0.110 0.000 1.029 254 V CA -1.161 61.202 62.300 0.105 0.000 0.874 254 V CB 1.708 33.574 31.823 0.071 0.000 0.985 254 V HN 0.898 nan 8.190 nan 0.000 0.438 255 S N 2.480 118.235 115.700 0.090 0.000 2.579 255 S HA 0.084 4.536 4.470 -0.031 0.000 0.275 255 S C 1.089 175.742 174.600 0.088 0.000 1.345 255 S CA 0.292 58.541 58.200 0.082 0.000 1.031 255 S CB 0.859 64.095 63.200 0.061 0.000 0.892 255 S HN 0.887 nan 8.310 nan 0.000 0.529 256 E N 1.211 121.470 120.200 0.099 0.000 2.085 256 E HA -0.248 4.084 4.350 -0.031 0.000 0.194 256 E C 1.451 178.100 176.600 0.082 0.000 0.994 256 E CA 1.763 58.240 56.400 0.128 0.000 0.801 256 E CB -0.211 29.581 29.700 0.153 0.000 0.743 256 E HN 0.839 nan 8.360 nan 0.000 0.453 257 E N 0.617 120.852 120.200 0.059 0.000 2.085 257 E HA -0.224 4.107 4.350 -0.031 0.000 0.194 257 E C 2.109 178.723 176.600 0.024 0.000 0.994 257 E CA 1.574 57.994 56.400 0.034 0.000 0.801 257 E CB -0.154 29.564 29.700 0.030 0.000 0.743 257 E HN 0.393 nan 8.360 nan 0.000 0.453 258 Q N -0.198 119.623 119.800 0.035 0.000 2.119 258 Q HA -0.065 4.257 4.340 -0.031 0.000 0.201 258 Q C 2.216 178.233 176.000 0.028 0.000 0.972 258 Q CA 1.098 56.919 55.803 0.031 0.000 0.847 258 Q CB 0.059 28.820 28.738 0.039 0.000 0.903 258 Q HN 0.153 nan 8.270 nan 0.000 0.433 259 V N 1.104 121.044 119.914 0.043 0.000 2.307 259 V HA -0.250 3.851 4.120 -0.031 0.000 0.245 259 V C 2.148 178.231 176.094 -0.018 0.000 1.045 259 V CA 1.512 63.838 62.300 0.042 0.000 1.024 259 V CB -0.479 31.406 31.823 0.104 0.000 0.651 259 V HN 0.353 nan 8.190 nan 0.000 0.449 260 L N -0.058 121.130 121.223 -0.058 0.000 2.083 260 L HA -0.182 4.139 4.340 -0.031 0.000 0.209 260 L C 2.678 179.514 176.870 -0.058 0.000 1.083 260 L CA 1.617 56.389 54.840 -0.114 0.000 0.752 260 L CB -0.703 41.288 42.059 -0.113 0.000 0.899 260 L HN 0.286 nan 8.230 nan 0.000 0.433 261 K N 0.269 120.654 120.400 -0.026 0.000 2.097 261 K HA -0.237 4.065 4.320 -0.031 0.000 0.205 261 K C 1.745 178.339 176.600 -0.010 0.000 1.050 261 K CA 1.644 57.923 56.287 -0.013 0.000 0.938 261 K CB -0.273 32.225 32.500 -0.002 0.000 0.718 261 K HN 0.240 nan 8.250 nan 0.000 0.442 262 D N 0.946 121.343 120.400 -0.004 0.000 2.117 262 D HA -0.140 4.481 4.640 -0.031 0.000 0.197 262 D C 2.089 178.389 176.300 0.000 0.000 0.987 262 D CA 0.936 54.938 54.000 0.003 0.000 0.829 262 D CB -0.054 40.756 40.800 0.017 0.000 0.961 262 D HN 0.280 nan 8.370 nan 0.000 0.460 263 I N 0.491 121.053 120.570 -0.014 0.000 2.179 263 I HA -0.278 3.873 4.170 -0.031 0.000 0.242 263 I C 2.599 178.713 176.117 -0.005 0.000 1.088 263 I CA 0.967 62.257 61.300 -0.017 0.000 1.357 263 I CB -0.251 37.713 38.000 -0.060 0.000 1.051 263 I HN 0.042 nan 8.210 nan 0.000 0.409 264 Q N 0.453 120.245 119.800 -0.013 0.000 2.170 264 Q HA -0.215 4.107 4.340 -0.031 0.000 0.203 264 Q C 1.641 177.646 176.000 0.007 0.000 0.976 264 Q CA 1.355 57.156 55.803 -0.003 0.000 0.858 264 Q CB -0.098 28.634 28.738 -0.010 0.000 0.907 264 Q HN 0.582 nan 8.270 nan 0.000 0.433 265 E N 0.059 120.261 120.200 0.004 0.000 2.474 265 E HA 0.091 4.423 4.350 -0.031 0.000 0.194 265 E C -0.111 176.490 176.600 0.003 0.000 1.041 265 E CA -0.219 56.182 56.400 0.003 0.000 0.874 265 E CB 0.626 30.324 29.700 -0.003 0.000 0.914 265 E HN 0.026 nan 8.360 nan 0.000 0.498 266 S N 1.219 116.927 115.700 0.013 0.000 2.586 266 S HA 0.213 4.665 4.470 -0.031 0.000 0.274 266 S C 0.181 174.818 174.600 0.062 0.000 1.281 266 S CA -0.745 57.463 58.200 0.013 0.000 1.035 266 S CB 1.410 64.629 63.200 0.031 0.000 0.962 266 S HN 0.216 nan 8.310 nan 0.000 0.512 267 S N 1.943 117.680 115.700 0.062 0.000 2.632 267 S HA 0.511 4.963 4.470 -0.031 0.000 0.267 267 S C -0.259 174.534 174.600 0.321 0.000 1.276 267 S CA -0.699 57.598 58.200 0.161 0.000 0.998 267 S CB 0.158 63.429 63.200 0.119 0.000 0.953 267 S HN 0.529 nan 8.310 nan 0.000 0.547 268 F N 2.870 122.904 119.950 0.140 0.000 2.418 268 F HA 0.437 4.960 4.527 -0.007 0.000 0.341 268 F C -1.433 174.395 175.800 0.046 0.000 1.120 268 F CA -1.975 56.074 58.000 0.082 0.000 1.232 268 F CB 0.969 39.976 39.000 0.011 0.000 1.175 268 F HN 0.463 nan 8.300 nan 0.000 0.569 269 P HA 0.085 nan 4.420 nan 0.000 0.261 269 P C 0.231 177.145 177.300 -0.644 0.000 1.352 269 P CA 0.545 62.723 63.100 -1.536 0.000 0.891 269 P CB -0.212 30.459 31.700 -1.715 0.000 1.383 270 H N 1.450 120.367 119.070 -0.254 0.000 2.387 270 H HA -0.154 4.382 4.556 -0.033 0.000 0.299 270 H C 2.048 177.315 175.328 -0.101 0.000 1.090 270 H CA 2.250 58.216 56.048 -0.136 0.000 1.332 270 H CB -1.036 28.685 29.762 -0.069 0.000 1.386 270 H HN 0.448 nan 8.280 nan 0.000 0.516 271 N N -0.555 118.187 118.700 0.069 0.000 2.188 271 N HA -0.242 4.480 4.740 -0.031 0.000 0.184 271 N C 1.707 177.212 175.510 -0.008 0.000 1.018 271 N CA 0.937 54.013 53.050 0.044 0.000 0.858 271 N CB -0.463 38.077 38.487 0.088 0.000 0.989 271 N HN 0.346 nan 8.380 nan 0.000 0.426 272 Y N 1.073 121.280 120.300 -0.157 0.000 2.145 272 Y HA -0.105 4.424 4.550 -0.035 0.000 0.286 272 Y C 2.259 178.002 175.900 -0.261 0.000 1.145 272 Y CA 0.982 58.969 58.100 -0.189 0.000 1.148 272 Y CB -0.310 38.004 38.460 -0.243 0.000 0.981 272 Y HN 0.057 nan 8.280 nan 0.000 0.507 273 L N 0.002 121.095 121.223 -0.216 0.000 2.017 273 L HA -0.228 4.093 4.340 -0.031 0.000 0.208 273 L C 2.333 178.833 176.870 -0.616 0.000 1.073 273 L CA 1.685 56.245 54.840 -0.467 0.000 0.745 273 L CB -0.902 40.932 42.059 -0.374 0.000 0.894 273 L HN 0.340 nan 8.230 nan 0.000 0.432 274 L N -1.351 119.707 121.223 -0.275 0.000 2.083 274 L HA -0.206 4.116 4.340 -0.031 0.000 0.209 274 L C 2.526 179.366 176.870 -0.052 0.000 1.083 274 L CA 1.181 55.972 54.840 -0.081 0.000 0.752 274 L CB -0.619 41.451 42.059 0.019 0.000 0.899 274 L HN 0.370 nan 8.230 nan 0.000 0.433 275 A N -0.347 122.386 122.820 -0.146 0.000 1.930 275 A HA -0.218 4.083 4.320 -0.031 0.000 0.217 275 A C 2.132 179.662 177.584 -0.090 0.000 1.175 275 A CA 1.345 53.316 52.037 -0.111 0.000 0.627 275 A CB -0.538 18.332 19.000 -0.216 0.000 0.815 275 A HN 0.331 nan 8.150 nan 0.000 0.443 276 L N -0.976 120.078 121.223 -0.281 0.000 2.017 276 L HA -0.140 4.182 4.340 -0.031 0.000 0.208 276 L C 2.322 179.293 176.870 0.168 0.000 1.073 276 L CA 1.890 56.647 54.840 -0.138 0.000 0.745 276 L CB -0.907 40.959 42.059 -0.322 0.000 0.894 276 L HN 0.553 nan 8.230 nan 0.000 0.432 277 Y N -1.669 118.705 120.300 0.124 0.000 2.224 277 Y HA -0.321 4.214 4.550 -0.026 0.000 0.289 277 Y C 2.743 178.735 175.900 0.153 0.000 1.146 277 Y CA 0.978 59.181 58.100 0.172 0.000 1.182 277 Y CB -0.416 38.114 38.460 0.117 0.000 0.983 277 Y HN 0.439 nan 8.280 nan 0.000 0.524 278 H N -0.299 118.896 119.070 0.209 0.000 2.319 278 H HA -0.207 4.332 4.556 -0.030 0.000 0.299 278 H C 2.506 177.914 175.328 0.133 0.000 1.092 278 H CA 1.977 58.107 56.048 0.136 0.000 1.302 278 H CB -0.360 29.449 29.762 0.079 0.000 1.373 278 H HN 0.139 nan 8.280 nan 0.000 0.497 279 S N -1.011 114.733 115.700 0.072 0.000 2.382 279 S HA -0.178 4.273 4.470 -0.031 0.000 0.228 279 S C 2.169 176.795 174.600 0.044 0.000 1.027 279 S CA 1.464 59.692 58.200 0.047 0.000 0.991 279 S CB -0.284 63.065 63.200 0.248 0.000 0.823 279 S HN 0.633 nan 8.310 nan 0.000 0.469 280 Q N -0.390 119.482 119.800 0.119 0.000 2.163 280 Q HA 0.028 4.350 4.340 -0.031 0.000 0.198 280 Q C 1.938 177.946 176.000 0.013 0.000 0.954 280 Q CA 0.947 56.788 55.803 0.064 0.000 0.851 280 Q CB -0.077 28.749 28.738 0.147 0.000 0.928 280 Q HN 0.590 nan 8.270 nan 0.000 0.459 281 Q N -0.730 119.106 119.800 0.060 0.000 2.297 281 Q HA 0.054 4.376 4.340 -0.031 0.000 0.203 281 Q C 1.862 177.856 176.000 -0.011 0.000 0.931 281 Q CA 0.414 56.237 55.803 0.033 0.000 0.885 281 Q CB 0.673 29.458 28.738 0.079 0.000 0.991 281 Q HN 0.329 nan 8.270 nan 0.000 0.498 282 I N 0.258 120.787 120.570 -0.067 0.000 2.899 282 I HA -0.046 4.106 4.170 -0.031 0.000 0.257 282 I C 1.740 177.775 176.117 -0.138 0.000 1.115 282 I CA 0.692 61.931 61.300 -0.101 0.000 1.451 282 I CB -0.450 37.474 38.000 -0.126 0.000 1.251 282 I HN -0.016 nan 8.210 nan 0.000 0.456 283 K N 1.213 121.476 120.400 -0.229 0.000 2.365 283 K HA 0.106 4.407 4.320 -0.031 0.000 0.199 283 K C 0.891 177.459 176.600 -0.053 0.000 1.045 283 K CA 0.753 56.962 56.287 -0.130 0.000 0.962 283 K CB -0.446 31.979 32.500 -0.125 0.000 0.759 283 K HN 0.434 nan 8.250 nan 0.000 0.469 284 G N 3.874 112.638 108.800 -0.059 0.000 2.353 284 G HA2 -0.241 3.701 3.960 -0.031 0.000 0.294 284 G HA3 -0.241 3.701 3.960 -0.031 0.000 0.294 284 G C 0.179 175.076 174.900 -0.004 0.000 1.077 284 G CA 0.539 45.608 45.100 -0.052 0.000 1.098 284 G HN 0.423 nan 8.290 nan 0.000 0.511 285 D N -0.876 119.534 120.400 0.018 0.000 2.351 285 D HA 0.222 4.843 4.640 -0.031 0.000 0.216 285 D C 1.994 178.393 176.300 0.165 0.000 0.968 285 D CA 1.383 55.442 54.000 0.099 0.000 0.899 285 D CB -0.175 40.685 40.800 0.101 0.000 0.907 285 D HN 0.915 nan 8.370 nan 0.000 0.514 286 A N 0.065 122.839 122.820 -0.077 0.000 2.275 286 A HA 0.316 4.618 4.320 -0.031 0.000 0.212 286 A C 0.581 177.988 177.584 -0.295 0.000 1.201 286 A CA -0.291 51.490 52.037 -0.426 0.000 0.843 286 A CB 0.301 18.894 19.000 -0.677 0.000 0.873 286 A HN 0.135 nan 8.150 nan 0.000 0.492 287 V N 1.681 121.558 119.914 -0.061 0.000 2.333 287 V HA 0.547 4.648 4.120 -0.031 0.000 0.274 287 V C -0.662 175.467 176.094 0.059 0.000 1.028 287 V CA -0.304 61.962 62.300 -0.058 0.000 0.851 287 V CB -0.730 31.086 31.823 -0.011 0.000 1.000 287 V HN 0.530 nan 8.190 nan 0.000 0.456 288 Y N 1.587 121.851 120.300 -0.061 0.000 2.661 288 Y HA 0.576 5.108 4.550 -0.030 0.000 0.339 288 Y C -0.886 174.941 175.900 -0.121 0.000 1.186 288 Y CA -1.309 56.741 58.100 -0.083 0.000 1.137 288 Y CB 0.852 39.259 38.460 -0.088 0.000 1.354 288 Y HN 0.467 nan 8.280 nan 0.000 0.469 289 E N 3.636 123.874 120.200 0.064 0.000 2.277 289 E HA 0.466 4.798 4.350 -0.031 0.000 0.274 289 E C -0.215 176.412 176.600 0.045 0.000 1.022 289 E CA -1.141 55.248 56.400 -0.019 0.000 0.853 289 E CB 1.768 31.455 29.700 -0.022 0.000 1.086 289 E HN 0.593 nan 8.360 nan 0.000 0.397 290 I N -0.662 119.890 120.570 -0.029 0.000 2.783 290 I HA 0.425 4.576 4.170 -0.031 0.000 0.312 290 I C -0.196 175.912 176.117 -0.015 0.000 0.988 290 I CA -0.706 60.578 61.300 -0.026 0.000 1.182 290 I CB 1.294 39.241 38.000 -0.088 0.000 1.368 290 I HN 0.376 nan 8.210 nan 0.000 0.511 291 D N 5.489 125.890 120.400 0.001 0.000 2.349 291 D HA 0.384 5.005 4.640 -0.031 0.000 0.232 291 D C -1.811 174.494 176.300 0.008 0.000 1.071 291 D CA -2.457 51.545 54.000 0.003 0.000 0.832 291 D CB 1.904 42.709 40.800 0.009 0.000 1.086 291 D HN 0.322 nan 8.370 nan 0.000 0.504 292 P HA -0.155 nan 4.420 nan 0.000 0.220 292 P C 0.897 178.193 177.300 -0.008 0.000 1.144 292 P CA 0.764 63.858 63.100 -0.009 0.000 0.800 292 P CB 0.265 31.954 31.700 -0.018 0.000 0.772 293 A N -0.264 122.554 122.820 -0.004 0.000 2.119 293 A HA -0.042 4.259 4.320 -0.031 0.000 0.216 293 A C 1.999 179.581 177.584 -0.002 0.000 1.152 293 A CA 1.187 53.221 52.037 -0.006 0.000 0.708 293 A CB -0.472 18.527 19.000 -0.002 0.000 0.805 293 A HN 0.212 nan 8.150 nan 0.000 0.460 294 K N -0.881 119.530 120.400 0.018 0.000 2.529 294 K HA 0.159 4.461 4.320 -0.031 0.000 0.215 294 K C -0.963 175.678 176.600 0.068 0.000 1.286 294 K CA -0.007 56.303 56.287 0.038 0.000 0.997 294 K CB 0.884 33.424 32.500 0.066 0.000 1.063 294 K HN 0.305 nan 8.250 nan 0.000 0.590 295 D N 0.560 121.010 120.400 0.084 0.000 2.527 295 D HA 0.366 4.988 4.640 -0.031 0.000 0.233 295 D C -0.732 175.630 176.300 0.104 0.000 1.063 295 D CA -0.473 53.630 54.000 0.172 0.000 0.880 295 D CB 2.432 43.380 40.800 0.247 0.000 1.457 295 D HN -0.183 nan 8.370 nan 0.000 0.475 296 I N 1.074 121.728 120.570 0.140 0.000 2.498 296 I HA 0.161 4.313 4.170 -0.031 0.000 0.290 296 I C -0.166 176.003 176.117 0.087 0.000 1.032 296 I CA -0.671 60.655 61.300 0.044 0.000 1.073 296 I CB 1.901 39.895 38.000 -0.011 0.000 1.251 296 I HN 0.323 nan 8.210 nan 0.000 0.426 297 E N 4.003 124.195 120.200 -0.014 0.000 2.081 297 E HA 0.540 4.872 4.350 -0.031 0.000 0.281 297 E C 0.824 177.350 176.600 -0.123 0.000 0.986 297 E CA -0.220 56.153 56.400 -0.045 0.000 0.796 297 E CB 1.507 31.147 29.700 -0.100 0.000 1.085 297 E HN 0.670 nan 8.360 nan 0.000 0.398 298 A N 3.419 126.178 122.820 -0.102 0.000 1.917 298 A HA -0.260 4.041 4.320 -0.031 0.000 0.219 298 A C 2.058 179.598 177.584 -0.073 0.000 1.182 298 A CA 2.289 54.276 52.037 -0.083 0.000 0.633 298 A CB -0.914 17.965 19.000 -0.201 0.000 0.819 298 A HN 0.712 nan 8.150 nan 0.000 0.448 299 S N -0.621 114.999 115.700 -0.133 0.000 2.419 299 S HA -0.138 4.314 4.470 -0.031 0.000 0.233 299 S C 1.505 176.089 174.600 -0.026 0.000 1.016 299 S CA 1.369 59.539 58.200 -0.050 0.000 0.974 299 S CB -0.230 62.901 63.200 -0.115 0.000 0.786 299 S HN 0.597 nan 8.310 nan 0.000 0.492 300 E N 1.525 121.667 120.200 -0.097 0.000 2.140 300 E HA 0.266 4.597 4.350 -0.031 0.000 0.191 300 E C 2.318 178.830 176.600 -0.147 0.000 0.973 300 E CA 0.986 57.328 56.400 -0.098 0.000 0.829 300 E CB -0.547 29.088 29.700 -0.108 0.000 0.781 300 E HN 0.638 nan 8.360 nan 0.000 0.466 301 A N 0.408 123.040 122.820 -0.314 0.000 1.970 301 A HA -0.063 4.239 4.320 -0.031 0.000 0.216 301 A C 0.451 177.725 177.584 -0.517 0.000 1.170 301 A CA 0.750 52.450 52.037 -0.562 0.000 0.645 301 A CB -0.187 18.194 19.000 -1.032 0.000 0.816 301 A HN 0.162 nan 8.150 nan 0.000 0.447 302 Y N -0.678 119.709 120.300 0.144 0.000 2.480 302 Y HA 0.293 4.824 4.550 -0.031 0.000 0.356 302 Y C -1.882 174.144 175.900 0.211 0.000 0.922 302 Y CA -2.875 55.337 58.100 0.187 0.000 1.146 302 Y CB 0.166 38.798 38.460 0.287 0.000 1.185 302 Y HN 0.227 nan 8.280 nan 0.000 0.624 303 P HA -0.162 nan 4.420 nan 0.000 0.225 303 P C 0.729 178.145 177.300 0.195 0.000 1.148 303 P CA 1.525 64.743 63.100 0.196 0.000 0.779 303 P CB 0.416 32.183 31.700 0.112 0.000 0.780 304 D N -0.083 120.423 120.400 0.177 0.000 2.317 304 D HA -0.040 4.582 4.640 -0.031 0.000 0.211 304 D C 0.571 176.936 176.300 0.110 0.000 0.966 304 D CA 0.185 54.258 54.000 0.122 0.000 0.876 304 D CB -0.576 40.282 40.800 0.097 0.000 0.927 304 D HN 0.024 nan 8.370 nan 0.000 0.519 305 V N 2.005 122.008 119.914 0.149 0.000 2.446 305 V HA 0.022 4.124 4.120 -0.031 0.000 0.276 305 V C 0.485 176.673 176.094 0.156 0.000 1.030 305 V CA 0.225 62.556 62.300 0.052 0.000 1.033 305 V CB 0.755 32.462 31.823 -0.194 0.000 0.993 305 V HN 0.091 nan 8.190 nan 0.000 0.477 306 T N 6.770 121.362 114.554 0.065 0.000 2.863 306 T HA 0.311 4.643 4.350 -0.031 0.000 0.299 306 T C -0.231 174.507 174.700 0.064 0.000 0.973 306 T CA -0.131 61.985 62.100 0.027 0.000 0.994 306 T CB -0.641 68.216 68.868 -0.019 0.000 0.961 306 T HN 0.582 nan 8.240 nan 0.000 0.552 307 Y N 0.718 121.098 120.300 0.134 0.000 2.301 307 Y HA 0.566 5.098 4.550 -0.030 0.000 0.328 307 Y C 0.517 176.503 175.900 0.143 0.000 1.242 307 Y CA -1.285 56.918 58.100 0.173 0.000 1.323 307 Y CB 0.022 38.659 38.460 0.294 0.000 1.266 307 Y HN 0.221 nan 8.280 nan 0.000 0.527 308 T N 3.031 117.767 114.554 0.304 0.000 2.814 308 T HA 0.216 4.548 4.350 -0.031 0.000 0.297 308 T C 0.264 175.159 174.700 0.325 0.000 0.956 308 T CA -0.210 62.025 62.100 0.224 0.000 1.123 308 T CB 0.001 69.007 68.868 0.230 0.000 0.902 308 T HN 0.885 nan 8.240 nan 0.000 0.528 309 T N 0.677 115.363 114.554 0.220 0.000 2.849 309 T HA 0.493 4.824 4.350 -0.031 0.000 0.284 309 T C 1.725 176.588 174.700 0.270 0.000 1.004 309 T CA -0.488 61.775 62.100 0.272 0.000 1.021 309 T CB 0.942 69.908 68.868 0.164 0.000 1.013 309 T HN 0.504 nan 8.240 nan 0.000 0.527 310 A N 0.683 123.651 122.820 0.248 0.000 1.933 310 A HA -0.067 4.235 4.320 -0.031 0.000 0.218 310 A C 1.992 179.715 177.584 0.231 0.000 1.175 310 A CA 2.021 54.183 52.037 0.208 0.000 0.628 310 A CB -1.283 17.774 19.000 0.095 0.000 0.814 310 A HN 1.045 nan 8.150 nan 0.000 0.444 311 D N -0.554 119.959 120.400 0.187 0.000 2.097 311 D HA -0.171 4.450 4.640 -0.031 0.000 0.195 311 D C 1.906 178.307 176.300 0.169 0.000 0.989 311 D CA 1.766 55.867 54.000 0.168 0.000 0.827 311 D CB -0.130 40.745 40.800 0.125 0.000 0.966 311 D HN 0.618 nan 8.370 nan 0.000 0.456 312 E N -1.200 119.095 120.200 0.158 0.000 2.077 312 E HA -0.200 4.132 4.350 -0.031 0.000 0.193 312 E C 1.883 178.568 176.600 0.142 0.000 0.989 312 E CA 0.794 57.270 56.400 0.127 0.000 0.800 312 E CB -0.290 29.476 29.700 0.110 0.000 0.746 312 E HN 0.453 nan 8.360 nan 0.000 0.452 313 Y N 1.402 121.772 120.300 0.118 0.000 2.165 313 Y HA -0.214 4.318 4.550 -0.030 0.000 0.286 313 Y C 1.829 177.838 175.900 0.181 0.000 1.155 313 Y CA 1.455 59.635 58.100 0.133 0.000 1.164 313 Y CB -0.162 38.391 38.460 0.155 0.000 0.978 313 Y HN -0.042 nan 8.280 nan 0.000 0.513 314 L N 0.399 121.714 121.223 0.153 0.000 2.376 314 L HA -0.184 4.138 4.340 -0.031 0.000 0.219 314 L C 1.947 178.970 176.870 0.256 0.000 1.133 314 L CA 0.604 55.586 54.840 0.237 0.000 0.816 314 L CB -0.588 41.687 42.059 0.360 0.000 0.933 314 L HN 0.283 nan 8.230 nan 0.000 0.449 315 N N 0.821 119.584 118.700 0.106 0.000 2.205 315 N HA -0.228 4.493 4.740 -0.031 0.000 0.186 315 N C 1.846 177.333 175.510 -0.038 0.000 1.015 315 N CA 1.375 54.463 53.050 0.064 0.000 0.862 315 N CB -0.141 38.359 38.487 0.021 0.000 0.986 315 N HN 0.616 nan 8.380 nan 0.000 0.429 316 Q N -0.797 118.855 119.800 -0.247 0.000 2.364 316 Q HA -0.049 4.273 4.340 -0.031 0.000 0.207 316 Q C 0.845 176.555 176.000 -0.484 0.000 0.970 316 Q CA 1.069 56.608 55.803 -0.439 0.000 0.888 316 Q CB -0.345 27.973 28.738 -0.699 0.000 0.951 316 Q HN 0.346 nan 8.270 nan 0.000 0.469 317 F N 0.517 120.474 119.950 0.012 0.000 2.749 317 F HA 0.204 4.713 4.527 -0.030 0.000 0.300 317 F C 0.965 176.928 175.800 0.272 0.000 1.103 317 F CA -0.670 57.394 58.000 0.108 0.000 1.342 317 F CB 0.485 39.503 39.000 0.031 0.000 1.098 317 F HN -0.165 nan 8.300 nan 0.000 0.586 318 V N 0.000 120.121 119.914 0.344 0.000 2.409 318 V HA 0.000 4.102 4.120 -0.031 0.000 0.244 318 V CA 0.000 62.403 62.300 0.171 0.000 1.235 318 V CB 0.000 31.854 31.823 0.052 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556