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 3e6e_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVGWHRPTRL HIDTQAITEN VQKECQRLPE GTALFAVVKA NGYGHGAVES DATA SEQUENCE AKAAKKGGAT GFCVALLDEA IELREAGVQD PILILSVVDL AYVPLLIQYD DATA SEQUENCE LSVTVATQEW LEAALQQLTP ESNTPLRVHL KVDTGMGRIG FLTPEETKQA DATA SEQUENCE VRFVQSHKEF LWEGIFTHFS TADEIDTSYF EKQAGRFKAV LAVLEELPRY DATA SEQUENCE VHVSNSATAL WHPDVPGNMI RYGVAMYGLN PSGNKLAPSY ALKPALRLTS DATA SEQUENCE ELIHVKRLAA GEGIGYGETY VTEAEEWIGT VPIGYADGWL RHLQGFTVLV DATA SEQUENCE NGKRCEIVGR VCMDQCMIRL AEEVPVGPVV TLVGKDGNEE NTLQMVAEKL DATA SEQUENCE ETIHYEVACT FSQRIPREYN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.089 176.094 -0.008 0.000 1.182 2 V CA 0.000 62.314 62.300 0.024 0.000 1.235 2 V CB 0.000 31.836 31.823 0.022 0.000 1.184 3 V N 2.070 121.988 119.914 0.006 0.000 2.370 3 V HA 0.728 4.848 4.120 -0.001 0.000 0.283 3 V C 1.086 177.087 176.094 -0.155 0.000 1.023 3 V CA 0.368 62.585 62.300 -0.137 0.000 0.857 3 V CB 1.371 33.096 31.823 -0.162 0.000 0.985 3 V HN 0.415 nan 8.190 nan 0.000 0.443 4 G N 3.525 112.185 108.800 -0.234 0.000 3.213 4 G HA2 0.068 4.027 3.960 -0.001 0.000 0.263 4 G HA3 0.068 4.027 3.960 -0.001 0.000 0.263 4 G C 0.354 175.136 174.900 -0.195 0.000 0.829 4 G CA -0.236 44.782 45.100 -0.136 0.000 1.983 4 G HN 0.927 nan 8.290 nan 0.000 0.616 5 W N -0.627 120.601 121.300 -0.121 0.000 2.525 5 W HA 0.055 4.714 4.660 -0.000 0.000 0.259 5 W C 1.433 177.723 176.519 -0.382 0.000 1.253 5 W CA 0.268 57.454 57.345 -0.265 0.000 1.262 5 W CB 0.113 29.370 29.460 -0.339 0.000 1.122 5 W HN 0.558 nan 8.180 nan 0.000 0.607 6 H N -0.784 118.374 119.070 0.147 0.000 2.567 6 H HA 0.239 4.794 4.556 -0.001 0.000 0.294 6 H C 0.312 175.654 175.328 0.023 0.000 1.050 6 H CA 0.140 56.236 56.048 0.079 0.000 1.168 6 H CB -0.008 29.792 29.762 0.063 0.000 1.422 6 H HN -0.126 nan 8.280 nan 0.000 0.562 7 R N 1.439 121.958 120.500 0.031 0.000 2.532 7 R HA 0.179 4.519 4.340 -0.001 0.000 0.297 7 R C -2.226 174.040 176.300 -0.056 0.000 0.984 7 R CA -1.978 54.114 56.100 -0.014 0.000 0.884 7 R CB 1.336 31.609 30.300 -0.045 0.000 1.182 7 R HN 0.003 nan 8.270 nan 0.000 0.442 8 P HA -0.069 nan 4.420 nan 0.000 0.234 8 P C -0.309 176.931 177.300 -0.100 0.000 1.162 8 P CA 0.642 63.709 63.100 -0.055 0.000 0.759 8 P CB 0.077 31.755 31.700 -0.035 0.000 0.813 9 T N 2.418 116.889 114.554 -0.138 0.000 2.738 9 T HA 0.224 4.574 4.350 -0.001 0.000 0.293 9 T C 0.516 175.066 174.700 -0.250 0.000 0.913 9 T CA 0.010 61.994 62.100 -0.193 0.000 1.103 9 T CB 0.349 69.093 68.868 -0.208 0.000 0.880 9 T HN 0.130 nan 8.240 nan 0.000 0.526 10 R N 2.128 122.472 120.500 -0.260 0.000 2.807 10 R HA 0.583 4.923 4.340 -0.001 0.000 0.276 10 R C -1.290 174.760 176.300 -0.417 0.000 0.979 10 R CA -1.182 54.693 56.100 -0.376 0.000 0.928 10 R CB 1.619 31.665 30.300 -0.423 0.000 1.191 10 R HN 0.261 nan 8.270 nan 0.000 0.471 11 L N 2.820 123.739 121.223 -0.508 0.000 2.337 11 L HA 0.313 4.653 4.340 -0.001 0.000 0.269 11 L C -1.064 175.538 176.870 -0.446 0.000 1.018 11 L CA -0.560 54.017 54.840 -0.437 0.000 0.876 11 L CB 0.244 42.046 42.059 -0.429 0.000 1.236 11 L HN 0.529 nan 8.230 nan 0.000 0.436 12 H N 4.559 123.508 119.070 -0.202 0.000 2.742 12 H HA 0.422 4.977 4.556 -0.001 0.000 0.302 12 H C -0.236 175.037 175.328 -0.092 0.000 1.069 12 H CA 0.273 56.230 56.048 -0.151 0.000 1.446 12 H CB 0.600 30.308 29.762 -0.090 0.000 1.462 12 H HN 0.461 nan 8.280 nan 0.000 0.499 13 I N 2.390 122.952 120.570 -0.014 0.000 2.412 13 I HA 0.093 4.263 4.170 -0.001 0.000 0.296 13 I C -0.084 176.166 176.117 0.221 0.000 0.987 13 I CA -0.574 60.813 61.300 0.145 0.000 1.180 13 I CB 1.425 39.556 38.000 0.219 0.000 1.340 13 I HN 0.581 nan 8.210 nan 0.000 0.455 14 D N 4.011 124.545 120.400 0.224 0.000 2.485 14 D HA 0.123 4.762 4.640 -0.001 0.000 0.229 14 D C 1.184 177.583 176.300 0.165 0.000 1.101 14 D CA -0.363 53.740 54.000 0.172 0.000 0.906 14 D CB 1.048 41.923 40.800 0.125 0.000 1.019 14 D HN 0.664 nan 8.370 nan 0.000 0.516 15 T N 1.021 115.678 114.554 0.172 0.000 2.746 15 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 15 T C 1.656 176.391 174.700 0.059 0.000 1.039 15 T CA 1.138 63.305 62.100 0.112 0.000 1.142 15 T CB -0.243 68.675 68.868 0.084 0.000 0.866 15 T HN 0.374 nan 8.240 nan 0.000 0.444 16 Q N 1.474 121.310 119.800 0.059 0.000 2.133 16 Q HA -0.090 4.249 4.340 -0.001 0.000 0.208 16 Q C 2.787 178.804 176.000 0.030 0.000 0.991 16 Q CA 1.760 57.585 55.803 0.037 0.000 0.867 16 Q CB -0.631 28.130 28.738 0.039 0.000 0.911 16 Q HN 0.757 nan 8.270 nan 0.000 0.417 17 A N 0.827 123.672 122.820 0.042 0.000 1.902 17 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 17 A C 2.070 179.656 177.584 0.005 0.000 1.181 17 A CA 1.224 53.282 52.037 0.034 0.000 0.623 17 A CB -0.630 18.402 19.000 0.053 0.000 0.818 17 A HN 0.330 nan 8.150 nan 0.000 0.443 18 I N -0.451 120.110 120.570 -0.015 0.000 2.226 18 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 18 I C 2.599 178.673 176.117 -0.072 0.000 1.100 18 I CA 1.775 63.019 61.300 -0.094 0.000 1.374 18 I CB -0.855 37.078 38.000 -0.112 0.000 1.057 18 I HN 0.256 nan 8.210 nan 0.000 0.413 19 T N 0.053 114.586 114.554 -0.035 0.000 2.684 19 T HA -0.278 4.071 4.350 -0.001 0.000 0.267 19 T C 1.818 176.506 174.700 -0.020 0.000 1.036 19 T CA 1.913 63.997 62.100 -0.027 0.000 1.148 19 T CB -0.320 68.540 68.868 -0.013 0.000 0.863 19 T HN 0.474 nan 8.240 nan 0.000 0.436 20 E N 0.998 121.195 120.200 -0.005 0.000 2.110 20 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 20 E C 1.922 178.538 176.600 0.026 0.000 0.988 20 E CA 1.193 57.596 56.400 0.005 0.000 0.804 20 E CB -0.194 29.518 29.700 0.021 0.000 0.745 20 E HN 0.611 nan 8.360 nan 0.000 0.458 21 N N -0.319 118.411 118.700 0.050 0.000 2.188 21 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 21 N C 1.859 177.458 175.510 0.147 0.000 1.018 21 N CA 1.087 54.226 53.050 0.148 0.000 0.858 21 N CB 0.185 38.705 38.487 0.055 0.000 0.989 21 N HN 0.008 nan 8.380 nan 0.000 0.426 22 V N 1.321 121.265 119.914 0.051 0.000 2.379 22 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 22 V C 2.300 178.364 176.094 -0.050 0.000 1.044 22 V CA 1.506 63.831 62.300 0.041 0.000 1.036 22 V CB -0.458 31.357 31.823 -0.014 0.000 0.664 22 V HN 0.316 nan 8.190 nan 0.000 0.453 23 Q N -0.388 119.371 119.800 -0.067 0.000 2.079 23 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 23 Q C 2.467 178.360 176.000 -0.178 0.000 0.974 23 Q CA 1.154 56.896 55.803 -0.102 0.000 0.840 23 Q CB -0.112 28.581 28.738 -0.075 0.000 0.898 23 Q HN 0.481 nan 8.270 nan 0.000 0.430 24 K N 0.882 121.142 120.400 -0.233 0.000 2.015 24 K HA -0.237 4.082 4.320 -0.001 0.000 0.216 24 K C 1.940 178.184 176.600 -0.594 0.000 1.052 24 K CA 1.671 57.682 56.287 -0.460 0.000 0.937 24 K CB -0.483 31.570 32.500 -0.745 0.000 0.719 24 K HN 0.170 nan 8.250 nan 0.000 0.446 25 E N 0.836 120.669 120.200 -0.612 0.000 2.085 25 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 25 E C 2.063 178.462 176.600 -0.335 0.000 0.994 25 E CA 1.580 57.683 56.400 -0.495 0.000 0.801 25 E CB -0.435 28.973 29.700 -0.486 0.000 0.743 25 E HN 0.285 nan 8.360 nan 0.000 0.453 26 C N 0.493 119.641 119.300 -0.254 0.000 2.411 26 C HA -0.111 4.348 4.460 -0.001 0.000 0.279 26 C C 2.557 177.456 174.990 -0.152 0.000 1.288 26 C CA 1.166 60.077 59.018 -0.178 0.000 1.764 26 C CB -0.958 26.703 27.740 -0.131 0.000 1.974 26 C HN 0.531 nan 8.230 nan 0.000 0.498 27 Q N -0.595 119.103 119.800 -0.170 0.000 2.269 27 Q HA -0.031 4.309 4.340 -0.001 0.000 0.201 27 Q C 2.350 178.269 176.000 -0.135 0.000 0.946 27 Q CA 0.544 56.266 55.803 -0.135 0.000 0.877 27 Q CB -0.088 28.570 28.738 -0.132 0.000 0.963 27 Q HN 0.606 nan 8.270 nan 0.000 0.472 28 R N -0.121 120.269 120.500 -0.183 0.000 2.240 28 R HA 0.031 4.370 4.340 -0.001 0.000 0.203 28 R C -0.042 176.186 176.300 -0.120 0.000 1.011 28 R CA -0.052 55.955 56.100 -0.156 0.000 1.007 28 R CB 0.297 30.468 30.300 -0.216 0.000 0.911 28 R HN 0.033 nan 8.270 nan 0.000 0.468 29 L N 1.040 122.184 121.223 -0.131 0.000 2.417 29 L HA 0.230 4.570 4.340 -0.001 0.000 0.268 29 L C -1.703 175.130 176.870 -0.061 0.000 1.158 29 L CA -1.989 52.791 54.840 -0.100 0.000 0.819 29 L CB 1.173 43.161 42.059 -0.119 0.000 1.112 29 L HN -0.067 nan 8.230 nan 0.000 0.458 30 P HA -0.177 nan 4.420 nan 0.000 0.229 30 P C 0.449 177.739 177.300 -0.017 0.000 1.147 30 P CA 0.631 63.721 63.100 -0.017 0.000 0.766 30 P CB 0.150 31.851 31.700 0.002 0.000 0.775 31 E N -2.401 117.783 120.200 -0.027 0.000 3.313 31 E HA -0.215 4.135 4.350 -0.001 0.000 0.283 31 E C 0.929 177.524 176.600 -0.009 0.000 0.941 31 E CA 1.346 57.732 56.400 -0.023 0.000 0.907 31 E CB -1.832 27.855 29.700 -0.022 0.000 1.458 31 E HN 0.387 nan 8.360 nan 0.000 0.463 32 G N -0.867 107.932 108.800 -0.001 0.000 3.993 32 G HA2 0.400 4.359 3.960 -0.001 0.000 0.294 32 G HA3 0.400 4.359 3.960 -0.001 0.000 0.294 32 G C -0.177 174.734 174.900 0.019 0.000 1.043 32 G CA 0.367 45.471 45.100 0.007 0.000 0.839 32 G HN 0.146 nan 8.290 nan 0.000 0.516 33 T N 0.046 114.610 114.554 0.017 0.000 2.903 33 T HA 0.715 5.065 4.350 -0.001 0.000 0.299 33 T C -0.539 174.183 174.700 0.037 0.000 1.093 33 T CA -0.315 61.804 62.100 0.031 0.000 1.002 33 T CB 2.215 71.093 68.868 0.016 0.000 1.127 33 T HN 0.341 nan 8.240 nan 0.000 0.488 34 A N 2.098 124.960 122.820 0.070 0.000 2.340 34 A HA 0.814 5.133 4.320 -0.001 0.000 0.331 34 A C -0.988 176.635 177.584 0.065 0.000 1.140 34 A CA -0.715 51.382 52.037 0.100 0.000 0.801 34 A CB 0.897 20.038 19.000 0.236 0.000 1.234 34 A HN 0.691 nan 8.150 nan 0.000 0.469 35 L N 2.623 123.880 121.223 0.056 0.000 2.280 35 L HA 0.614 4.954 4.340 -0.001 0.000 0.287 35 L C -1.833 175.079 176.870 0.070 0.000 1.023 35 L CA -0.228 54.620 54.840 0.014 0.000 0.819 35 L CB 0.434 42.447 42.059 -0.077 0.000 1.212 35 L HN 0.606 nan 8.230 nan 0.000 0.420 36 F N 3.221 123.018 119.950 -0.254 0.000 2.443 36 F HA 0.603 5.129 4.527 -0.001 0.000 0.335 36 F C 0.609 176.263 175.800 -0.244 0.000 1.104 36 F CA -0.840 56.952 58.000 -0.348 0.000 1.013 36 F CB 1.990 40.747 39.000 -0.406 0.000 1.136 36 F HN 0.583 nan 8.300 nan 0.000 0.470 37 A N 3.759 126.432 122.820 -0.244 0.000 2.253 37 A HA 0.553 4.872 4.320 -0.001 0.000 0.316 37 A C -0.894 176.698 177.584 0.013 0.000 1.327 37 A CA -0.681 51.294 52.037 -0.104 0.000 0.917 37 A CB 0.652 19.585 19.000 -0.112 0.000 1.162 37 A HN 0.651 nan 8.150 nan 0.000 0.535 38 V N 5.093 125.017 119.914 0.016 0.000 2.455 38 V HA 0.448 4.567 4.120 -0.001 0.000 0.273 38 V C 0.363 176.487 176.094 0.051 0.000 1.045 38 V CA 0.454 62.795 62.300 0.068 0.000 0.976 38 V CB 1.086 32.968 31.823 0.098 0.000 0.993 38 V HN 1.264 nan 8.190 nan 0.000 0.475 39 V N 4.346 124.336 119.914 0.127 0.000 2.838 39 V HA 0.426 4.546 4.120 -0.001 0.000 0.363 39 V C 0.494 176.698 176.094 0.183 0.000 1.324 39 V CA -0.364 62.026 62.300 0.150 0.000 1.220 39 V CB -0.705 31.191 31.823 0.122 0.000 1.328 39 V HN 0.938 nan 8.190 nan 0.000 0.595 40 K N 0.738 121.282 120.400 0.240 0.000 2.136 40 K HA 0.707 5.027 4.320 -0.001 0.000 0.237 40 K C 0.797 177.537 176.600 0.234 0.000 1.048 40 K CA 0.034 56.442 56.287 0.201 0.000 0.880 40 K CB 0.278 32.885 32.500 0.178 0.000 1.105 40 K HN 1.267 nan 8.250 nan 0.000 0.507 41 A N 1.134 124.028 122.820 0.124 0.000 2.560 41 A HA -0.251 4.069 4.320 -0.001 0.000 0.299 41 A C 0.278 177.922 177.584 0.101 0.000 1.484 41 A CA 1.116 53.197 52.037 0.073 0.000 0.749 41 A CB -2.489 16.515 19.000 0.006 0.000 1.072 41 A HN 1.011 nan 8.150 nan 0.000 0.426 42 N N -1.789 116.967 118.700 0.094 0.000 2.688 42 N HA 0.024 4.763 4.740 -0.001 0.000 0.258 42 N C 1.213 176.809 175.510 0.142 0.000 1.016 42 N CA 2.586 55.693 53.050 0.095 0.000 0.747 42 N CB -1.294 37.236 38.487 0.072 0.000 0.895 42 N HN 2.439 nan 8.380 nan 0.000 0.543 43 G N 0.552 109.460 108.800 0.180 0.000 2.221 43 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.265 43 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.265 43 G C 0.193 175.193 174.900 0.167 0.000 1.041 43 G CA 0.423 45.651 45.100 0.214 0.000 0.807 43 G HN 0.938 nan 8.290 nan 0.000 0.502 44 Y N -2.277 117.972 120.300 -0.085 0.000 3.929 44 Y HA -0.171 4.379 4.550 -0.001 0.000 0.225 44 Y C 2.182 178.034 175.900 -0.081 0.000 1.200 44 Y CA 2.079 60.068 58.100 -0.186 0.000 1.791 44 Y CB -1.620 36.459 38.460 -0.634 0.000 1.561 44 Y HN 2.039 nan 8.280 nan 0.000 0.657 45 G N -1.688 107.176 108.800 0.106 0.000 2.217 45 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.246 45 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.246 45 G C 0.641 175.557 174.900 0.027 0.000 0.990 45 G CA 0.559 45.685 45.100 0.044 0.000 0.627 45 G HN 0.590 nan 8.290 nan 0.000 0.522 46 H N 0.520 119.616 119.070 0.044 0.000 2.551 46 H HA 0.460 5.015 4.556 -0.001 0.000 0.266 46 H C 1.553 177.026 175.328 0.241 0.000 0.964 46 H CA 1.594 57.722 56.048 0.135 0.000 1.180 46 H CB 0.545 30.396 29.762 0.149 0.000 1.408 46 H HN 1.513 nan 8.280 nan 0.000 0.563 47 G N -0.073 108.898 108.800 0.284 0.000 3.448 47 G HA2 0.084 4.044 3.960 -0.001 0.000 0.685 47 G HA3 0.084 4.044 3.960 -0.001 0.000 0.685 47 G C 0.745 175.725 174.900 0.133 0.000 1.151 47 G CA -0.196 45.038 45.100 0.223 0.000 1.023 47 G HN 0.447 nan 8.290 nan 0.000 0.499 48 A N 2.134 125.005 122.820 0.086 0.000 1.841 48 A HA 0.107 4.426 4.320 -0.001 0.000 0.216 48 A C 2.680 180.239 177.584 -0.042 0.000 1.199 48 A CA 3.057 55.117 52.037 0.039 0.000 0.621 48 A CB -0.625 18.385 19.000 0.018 0.000 0.835 48 A HN 1.601 nan 8.150 nan 0.000 0.445 49 V N 1.547 121.414 119.914 -0.077 0.000 2.295 49 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 49 V C 2.587 178.586 176.094 -0.158 0.000 1.049 49 V CA 2.162 64.379 62.300 -0.137 0.000 1.024 49 V CB -0.964 30.788 31.823 -0.118 0.000 0.648 49 V HN 0.828 nan 8.190 nan 0.000 0.447 50 E N -0.147 119.936 120.200 -0.196 0.000 2.347 50 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 50 E C 2.100 178.605 176.600 -0.158 0.000 1.008 50 E CA 1.224 57.456 56.400 -0.279 0.000 0.852 50 E CB -0.352 28.939 29.700 -0.682 0.000 0.783 50 E HN 0.527 nan 8.360 nan 0.000 0.505 51 S N 1.412 117.077 115.700 -0.059 0.000 2.348 51 S HA 0.065 4.534 4.470 -0.001 0.000 0.219 51 S C 2.164 176.760 174.600 -0.007 0.000 1.033 51 S CA 0.941 59.156 58.200 0.025 0.000 0.974 51 S CB -0.267 63.027 63.200 0.156 0.000 0.868 51 S HN 0.500 nan 8.310 nan 0.000 0.459 52 A N 2.066 124.872 122.820 -0.023 0.000 1.869 52 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 52 A C 2.000 179.612 177.584 0.048 0.000 1.203 52 A CA 2.293 54.332 52.037 0.003 0.000 0.638 52 A CB -0.772 17.989 19.000 -0.399 0.000 0.831 52 A HN 0.489 nan 8.150 nan 0.000 0.450 53 K N -0.526 119.834 120.400 -0.067 0.000 2.103 53 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 53 K C 2.044 178.642 176.600 -0.004 0.000 1.048 53 K CA 1.397 57.663 56.287 -0.036 0.000 0.930 53 K CB -0.334 32.119 32.500 -0.079 0.000 0.716 53 K HN 0.414 nan 8.250 nan 0.000 0.444 54 A N 0.586 123.395 122.820 -0.019 0.000 1.930 54 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 54 A C 2.240 179.815 177.584 -0.015 0.000 1.175 54 A CA 1.574 53.600 52.037 -0.019 0.000 0.627 54 A CB -0.590 18.395 19.000 -0.025 0.000 0.815 54 A HN 0.460 nan 8.150 nan 0.000 0.443 55 A N -0.437 122.384 122.820 0.001 0.000 2.014 55 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 55 A C 2.066 179.649 177.584 -0.002 0.000 1.163 55 A CA 1.667 53.695 52.037 -0.015 0.000 0.652 55 A CB -0.320 18.677 19.000 -0.005 0.000 0.808 55 A HN 0.529 nan 8.150 nan 0.000 0.449 56 K N 0.778 121.220 120.400 0.070 0.000 1.984 56 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 56 K C 1.881 178.482 176.600 0.002 0.000 1.046 56 K CA 1.692 58.013 56.287 0.056 0.000 0.934 56 K CB -0.221 32.367 32.500 0.146 0.000 0.717 56 K HN 0.538 nan 8.250 nan 0.000 0.438 57 K N -0.680 119.723 120.400 0.004 0.000 2.519 57 K HA -0.048 4.271 4.320 -0.001 0.000 0.196 57 K C 1.652 178.240 176.600 -0.020 0.000 1.041 57 K CA 1.302 57.584 56.287 -0.009 0.000 0.954 57 K CB -0.028 32.468 32.500 -0.007 0.000 0.774 57 K HN 0.230 nan 8.250 nan 0.000 0.480 58 G N 0.596 109.380 108.800 -0.027 0.000 2.683 58 G HA2 0.200 4.159 3.960 -0.001 0.000 0.213 58 G HA3 0.200 4.159 3.960 -0.001 0.000 0.213 58 G C 0.934 175.803 174.900 -0.052 0.000 1.142 58 G CA 0.310 45.387 45.100 -0.038 0.000 0.793 58 G HN 0.515 nan 8.290 nan 0.000 0.534 59 G N -1.499 107.266 108.800 -0.058 0.000 2.370 59 G HA2 0.253 4.213 3.960 -0.001 0.000 0.174 59 G HA3 0.253 4.213 3.960 -0.001 0.000 0.174 59 G C 0.436 175.276 174.900 -0.099 0.000 1.002 59 G CA 0.098 45.157 45.100 -0.069 0.000 0.730 59 G HN 1.045 nan 8.290 nan 0.000 0.497 60 A N 0.656 123.395 122.820 -0.135 0.000 2.445 60 A HA 0.668 4.987 4.320 -0.001 0.000 0.242 60 A C 1.294 178.691 177.584 -0.312 0.000 1.075 60 A CA 1.493 53.375 52.037 -0.258 0.000 0.777 60 A CB 0.333 19.115 19.000 -0.363 0.000 1.013 60 A HN 1.497 nan 8.150 nan 0.000 0.493 61 T N -1.388 112.912 114.554 -0.423 0.000 3.332 61 T HA 0.562 4.911 4.350 -0.001 0.000 0.304 61 T C 0.248 174.517 174.700 -0.720 0.000 0.971 61 T CA 0.388 62.270 62.100 -0.363 0.000 0.954 61 T CB -0.312 68.496 68.868 -0.101 0.000 1.175 61 T HN 1.907 nan 8.240 nan 0.000 0.519 62 G N 0.439 108.356 108.800 -1.472 0.000 2.547 62 G HA2 0.571 4.530 3.960 -0.001 0.000 0.291 62 G HA3 0.571 4.530 3.960 -0.001 0.000 0.291 62 G C -2.189 171.383 174.900 -2.213 0.000 1.471 62 G CA -0.876 42.841 45.100 -2.305 0.000 0.798 62 G HN 0.162 nan 8.290 nan 0.000 0.504 63 F N -0.549 118.917 119.950 -0.807 0.000 2.578 63 F HA 0.599 5.126 4.527 -0.001 0.000 0.311 63 F C 0.075 175.817 175.800 -0.098 0.000 1.094 63 F CA -0.788 57.024 58.000 -0.313 0.000 0.923 63 F CB 2.419 41.293 39.000 -0.209 0.000 1.230 63 F HN 0.545 nan 8.300 nan 0.000 0.450 64 C N 2.925 122.304 119.300 0.131 0.000 2.379 64 C HA 0.909 5.369 4.460 -0.001 0.000 0.323 64 C C -0.034 175.009 174.990 0.089 0.000 1.262 64 C CA -0.855 58.208 59.018 0.076 0.000 1.581 64 C CB 0.786 28.545 27.740 0.032 0.000 2.221 64 C HN 0.727 nan 8.230 nan 0.000 0.497 65 V N 0.587 120.537 119.914 0.060 0.000 3.167 65 V HA 0.991 5.111 4.120 -0.001 0.000 0.310 65 V C 0.201 176.321 176.094 0.044 0.000 1.207 65 V CA -0.213 62.125 62.300 0.063 0.000 1.059 65 V CB 1.364 33.210 31.823 0.038 0.000 1.079 65 V HN 0.857 nan 8.190 nan 0.000 0.446 66 A N 0.594 123.440 122.820 0.044 0.000 2.035 66 A HA 0.619 4.938 4.320 -0.001 0.000 0.208 66 A C 0.672 178.265 177.584 0.015 0.000 1.206 66 A CA 0.424 52.478 52.037 0.029 0.000 0.773 66 A CB -0.212 18.807 19.000 0.032 0.000 0.878 66 A HN 0.758 nan 8.150 nan 0.000 0.469 67 L N -0.472 120.755 121.223 0.006 0.000 2.346 67 L HA 0.373 4.712 4.340 -0.001 0.000 0.274 67 L C 1.069 177.919 176.870 -0.032 0.000 1.007 67 L CA -0.896 53.938 54.840 -0.010 0.000 0.818 67 L CB 1.572 43.619 42.059 -0.020 0.000 1.284 67 L HN 0.176 nan 8.230 nan 0.000 0.424 68 L N 1.376 122.574 121.223 -0.041 0.000 2.081 68 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 68 L C 1.908 178.694 176.870 -0.141 0.000 1.080 68 L CA 1.952 56.747 54.840 -0.074 0.000 0.754 68 L CB -0.684 41.322 42.059 -0.088 0.000 0.893 68 L HN 0.659 nan 8.230 nan 0.000 0.433 69 D N -0.361 119.955 120.400 -0.140 0.000 2.104 69 D HA -0.237 4.402 4.640 -0.001 0.000 0.194 69 D C 1.864 178.091 176.300 -0.121 0.000 0.994 69 D CA 1.902 55.815 54.000 -0.145 0.000 0.830 69 D CB -0.045 40.690 40.800 -0.108 0.000 0.959 69 D HN 0.594 nan 8.370 nan 0.000 0.452 70 E N 1.035 121.188 120.200 -0.079 0.000 2.118 70 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 70 E C 2.172 178.723 176.600 -0.082 0.000 0.992 70 E CA 0.906 57.271 56.400 -0.058 0.000 0.804 70 E CB -0.066 29.622 29.700 -0.020 0.000 0.741 70 E HN 0.209 nan 8.360 nan 0.000 0.458 71 A N 1.409 124.174 122.820 -0.092 0.000 1.858 71 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 71 A C 2.211 179.691 177.584 -0.174 0.000 1.190 71 A CA 1.119 53.097 52.037 -0.098 0.000 0.617 71 A CB -0.626 18.333 19.000 -0.069 0.000 0.827 71 A HN 0.136 nan 8.150 nan 0.000 0.443 72 I N -0.379 120.008 120.570 -0.305 0.000 2.264 72 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 72 I C 2.553 178.533 176.117 -0.228 0.000 1.111 72 I CA 1.857 62.860 61.300 -0.496 0.000 1.382 72 I CB -0.393 37.196 38.000 -0.685 0.000 1.060 72 I HN 0.607 nan 8.210 nan 0.000 0.418 73 E N 1.656 121.762 120.200 -0.157 0.000 2.058 73 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 73 E C 2.364 178.907 176.600 -0.094 0.000 0.997 73 E CA 1.373 57.715 56.400 -0.097 0.000 0.801 73 E CB -0.117 29.536 29.700 -0.079 0.000 0.746 73 E HN 0.454 nan 8.360 nan 0.000 0.450 74 L N 0.174 121.325 121.223 -0.120 0.000 2.079 74 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 74 L C 2.855 179.667 176.870 -0.095 0.000 1.081 74 L CA 0.984 55.731 54.840 -0.156 0.000 0.752 74 L CB -0.467 41.469 42.059 -0.205 0.000 0.896 74 L HN 0.133 nan 8.230 nan 0.000 0.433 75 R N 0.422 120.907 120.500 -0.025 0.000 2.062 75 R HA -0.120 4.220 4.340 -0.001 0.000 0.231 75 R C 2.048 178.392 176.300 0.074 0.000 1.136 75 R CA 1.184 57.332 56.100 0.080 0.000 0.948 75 R CB -0.696 29.781 30.300 0.295 0.000 0.845 75 R HN 0.423 nan 8.270 nan 0.000 0.430 76 E N 0.299 120.544 120.200 0.074 0.000 2.267 76 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 76 E C 1.569 178.176 176.600 0.011 0.000 0.998 76 E CA 1.122 57.559 56.400 0.060 0.000 0.830 76 E CB -0.020 29.709 29.700 0.049 0.000 0.751 76 E HN 0.325 nan 8.360 nan 0.000 0.491 77 A N -0.171 122.635 122.820 -0.023 0.000 2.169 77 A HA 0.198 4.517 4.320 -0.001 0.000 0.212 77 A C 1.750 179.306 177.584 -0.047 0.000 1.153 77 A CA 0.959 52.967 52.037 -0.048 0.000 0.756 77 A CB -0.020 18.926 19.000 -0.089 0.000 0.813 77 A HN 0.341 nan 8.150 nan 0.000 0.471 78 G N -1.921 106.860 108.800 -0.032 0.000 2.148 78 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.203 78 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.203 78 G C 0.046 174.924 174.900 -0.037 0.000 0.993 78 G CA -0.063 45.022 45.100 -0.025 0.000 0.661 78 G HN 0.690 nan 8.290 nan 0.000 0.518 79 V N 1.110 120.982 119.914 -0.070 0.000 2.470 79 V HA 0.309 4.429 4.120 -0.001 0.000 0.276 79 V C 1.185 177.277 176.094 -0.003 0.000 1.040 79 V CA 0.707 62.956 62.300 -0.084 0.000 1.008 79 V CB 1.415 33.089 31.823 -0.249 0.000 0.990 79 V HN 0.493 nan 8.190 nan 0.000 0.477 80 Q N 1.663 121.484 119.800 0.035 0.000 2.247 80 Q HA 0.156 4.496 4.340 -0.001 0.000 0.211 80 Q C -0.232 175.816 176.000 0.081 0.000 0.861 80 Q CA -0.189 55.647 55.803 0.055 0.000 0.949 80 Q CB 0.645 29.408 28.738 0.043 0.000 1.115 80 Q HN 0.862 nan 8.270 nan 0.000 0.507 81 D N 1.647 122.115 120.400 0.113 0.000 2.411 81 D HA 0.150 4.790 4.640 -0.001 0.000 0.251 81 D C -2.462 173.904 176.300 0.111 0.000 1.201 81 D CA -1.499 52.564 54.000 0.104 0.000 0.996 81 D CB 0.199 41.059 40.800 0.100 0.000 1.101 81 D HN -0.155 nan 8.370 nan 0.000 0.504 82 P HA 0.138 nan 4.420 nan 0.000 0.268 82 P C -0.716 176.637 177.300 0.088 0.000 1.204 82 P CA 0.365 63.541 63.100 0.126 0.000 0.768 82 P CB 0.412 32.255 31.700 0.239 0.000 0.842 83 I N 3.946 124.603 120.570 0.145 0.000 2.420 83 I HA 0.230 4.400 4.170 -0.001 0.000 0.282 83 I C -0.383 175.800 176.117 0.110 0.000 1.019 83 I CA -0.967 60.412 61.300 0.132 0.000 1.130 83 I CB 1.291 39.355 38.000 0.107 0.000 1.262 83 I HN 0.155 nan 8.210 nan 0.000 0.454 84 L N 8.351 129.618 121.223 0.073 0.000 2.289 84 L HA 0.563 4.902 4.340 -0.001 0.000 0.285 84 L C -0.548 176.300 176.870 -0.036 0.000 1.049 84 L CA 0.052 54.869 54.840 -0.039 0.000 0.804 84 L CB 0.982 42.873 42.059 -0.281 0.000 1.195 84 L HN 0.380 nan 8.230 nan 0.000 0.428 85 I N 6.625 127.187 120.570 -0.013 0.000 2.312 85 I HA 0.101 4.270 4.170 -0.001 0.000 0.291 85 I C 1.010 177.116 176.117 -0.019 0.000 1.031 85 I CA -0.284 61.017 61.300 0.003 0.000 1.293 85 I CB 1.211 39.232 38.000 0.035 0.000 1.403 85 I HN 0.762 nan 8.210 nan 0.000 0.484 86 L N 3.969 125.181 121.223 -0.019 0.000 2.275 86 L HA -0.058 4.281 4.340 -0.001 0.000 0.215 86 L C 1.315 178.217 176.870 0.054 0.000 1.119 86 L CA 0.889 55.733 54.840 0.006 0.000 0.790 86 L CB -0.323 41.736 42.059 -0.000 0.000 0.919 86 L HN 0.588 nan 8.230 nan 0.000 0.443 87 S N -1.152 114.558 115.700 0.016 0.000 2.766 87 S HA 0.492 4.962 4.470 -0.001 0.000 0.307 87 S C -0.252 174.317 174.600 -0.052 0.000 1.121 87 S CA -0.815 57.379 58.200 -0.010 0.000 0.980 87 S CB 1.545 64.737 63.200 -0.012 0.000 1.159 87 S HN -0.014 nan 8.310 nan 0.000 0.546 88 V N 0.711 120.565 119.914 -0.100 0.000 2.963 88 V HA 0.633 4.752 4.120 -0.001 0.000 0.306 88 V C -0.451 175.606 176.094 -0.061 0.000 1.077 88 V CA -0.254 61.932 62.300 -0.190 0.000 1.124 88 V CB 0.624 32.320 31.823 -0.211 0.000 0.987 88 V HN 0.504 nan 8.190 nan 0.000 0.487 89 V N 3.426 123.327 119.914 -0.022 0.000 2.531 89 V HA 0.328 4.448 4.120 -0.001 0.000 0.301 89 V C 0.084 176.398 176.094 0.368 0.000 1.034 89 V CA -0.525 61.891 62.300 0.193 0.000 0.865 89 V CB 1.390 33.359 31.823 0.244 0.000 0.995 89 V HN 1.108 nan 8.190 nan 0.000 0.424 90 D N 3.575 124.186 120.400 0.351 0.000 2.520 90 D HA -0.006 4.634 4.640 -0.001 0.000 0.243 90 D C 1.353 177.784 176.300 0.218 0.000 1.160 90 D CA 0.239 54.404 54.000 0.276 0.000 0.877 90 D CB 0.969 41.861 40.800 0.152 0.000 1.150 90 D HN 0.511 nan 8.370 nan 0.000 0.494 91 L N 3.934 125.299 121.223 0.236 0.000 2.171 91 L HA -0.319 4.020 4.340 -0.001 0.000 0.216 91 L C 2.498 179.294 176.870 -0.124 0.000 1.084 91 L CA 1.678 56.506 54.840 -0.020 0.000 0.771 91 L CB -0.398 41.543 42.059 -0.197 0.000 0.890 91 L HN 0.519 nan 8.230 nan 0.000 0.437 92 A N -1.158 121.499 122.820 -0.272 0.000 2.125 92 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 92 A C 1.455 178.792 177.584 -0.412 0.000 1.156 92 A CA 1.156 52.941 52.037 -0.420 0.000 0.671 92 A CB -0.610 18.022 19.000 -0.613 0.000 0.794 92 A HN 0.589 nan 8.150 nan 0.000 0.459 93 Y N -1.521 118.843 120.300 0.108 0.000 2.607 93 Y HA 0.210 4.759 4.550 -0.001 0.000 0.266 93 Y C 1.669 177.656 175.900 0.146 0.000 1.178 93 Y CA -0.434 57.738 58.100 0.119 0.000 1.226 93 Y CB 0.114 38.647 38.460 0.122 0.000 1.144 93 Y HN 0.046 nan 8.280 nan 0.000 0.528 94 V N 1.897 121.932 119.914 0.202 0.000 2.332 94 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 94 V C -0.249 175.950 176.094 0.174 0.000 1.055 94 V CA 1.842 64.257 62.300 0.190 0.000 1.038 94 V CB -1.562 30.296 31.823 0.058 0.000 0.651 94 V HN 0.324 nan 8.190 nan 0.000 0.450 95 P HA -0.141 nan 4.420 nan 0.000 0.218 95 P C 1.858 179.259 177.300 0.169 0.000 1.149 95 P CA 1.453 64.626 63.100 0.123 0.000 0.817 95 P CB -0.002 31.753 31.700 0.092 0.000 0.785 96 L N -1.126 120.238 121.223 0.236 0.000 2.109 96 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 96 L C 2.836 179.908 176.870 0.336 0.000 1.086 96 L CA 0.930 55.954 54.840 0.307 0.000 0.760 96 L CB -1.002 41.240 42.059 0.306 0.000 0.910 96 L HN -0.109 nan 8.230 nan 0.000 0.437 97 L N -0.290 121.102 121.223 0.283 0.000 2.013 97 L HA -0.286 4.053 4.340 -0.001 0.000 0.212 97 L C 2.597 179.612 176.870 0.240 0.000 1.073 97 L CA 1.235 56.238 54.840 0.271 0.000 0.753 97 L CB -0.567 41.664 42.059 0.287 0.000 0.890 97 L HN 0.250 nan 8.230 nan 0.000 0.432 98 I N -0.424 120.262 120.570 0.192 0.000 2.252 98 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 98 I C 2.584 178.760 176.117 0.098 0.000 1.102 98 I CA 1.410 62.791 61.300 0.135 0.000 1.385 98 I CB -1.110 36.947 38.000 0.095 0.000 1.064 98 I HN 0.456 nan 8.210 nan 0.000 0.414 99 Q N 0.366 120.218 119.800 0.087 0.000 2.061 99 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 99 Q C 1.388 177.280 176.000 -0.180 0.000 0.984 99 Q CA 1.936 57.700 55.803 -0.065 0.000 0.846 99 Q CB -0.061 28.618 28.738 -0.099 0.000 0.902 99 Q HN 0.528 nan 8.270 nan 0.000 0.421 100 Y N 0.189 120.531 120.300 0.069 0.000 2.532 100 Y HA 0.135 4.685 4.550 -0.001 0.000 0.283 100 Y C -0.321 175.625 175.900 0.077 0.000 1.181 100 Y CA 0.014 58.151 58.100 0.062 0.000 1.256 100 Y CB 0.108 38.599 38.460 0.053 0.000 1.112 100 Y HN 0.193 nan 8.280 nan 0.000 0.521 101 D N 1.218 121.727 120.400 0.183 0.000 2.810 101 D HA -0.209 4.430 4.640 -0.001 0.000 0.224 101 D C -0.953 175.466 176.300 0.199 0.000 1.222 101 D CA 0.534 54.636 54.000 0.170 0.000 0.698 101 D CB -0.800 40.079 40.800 0.131 0.000 0.961 101 D HN 0.321 nan 8.370 nan 0.000 0.403 102 L N 0.471 121.827 121.223 0.221 0.000 2.344 102 L HA 0.508 4.848 4.340 -0.001 0.000 0.272 102 L C 0.804 177.811 176.870 0.227 0.000 1.035 102 L CA -1.037 53.926 54.840 0.205 0.000 0.807 102 L CB 1.859 44.028 42.059 0.183 0.000 1.237 102 L HN -0.062 nan 8.230 nan 0.000 0.442 103 S N 1.145 116.977 115.700 0.220 0.000 2.554 103 S HA 0.571 5.040 4.470 -0.001 0.000 0.278 103 S C -0.287 174.442 174.600 0.214 0.000 1.242 103 S CA -0.724 57.641 58.200 0.274 0.000 1.051 103 S CB 1.665 65.049 63.200 0.306 0.000 0.986 103 S HN 0.436 nan 8.310 nan 0.000 0.502 104 V N 0.739 120.813 119.914 0.268 0.000 2.864 104 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 104 V C -0.089 176.104 176.094 0.165 0.000 1.073 104 V CA -0.746 61.662 62.300 0.179 0.000 0.956 104 V CB 1.598 33.543 31.823 0.203 0.000 1.023 104 V HN 0.683 nan 8.190 nan 0.000 0.435 105 T N 2.669 117.258 114.554 0.058 0.000 2.909 105 T HA 0.617 4.967 4.350 -0.001 0.000 0.286 105 T C -0.449 174.152 174.700 -0.164 0.000 1.002 105 T CA -0.172 61.989 62.100 0.102 0.000 1.074 105 T CB 1.462 70.415 68.868 0.143 0.000 0.984 105 T HN 1.302 nan 8.240 nan 0.000 0.495 106 V N 1.434 121.281 119.914 -0.113 0.000 2.612 106 V HA 0.734 4.853 4.120 -0.001 0.000 0.301 106 V C -0.304 175.611 176.094 -0.300 0.000 1.059 106 V CA -0.514 61.597 62.300 -0.316 0.000 0.886 106 V CB 1.363 33.113 31.823 -0.121 0.000 1.007 106 V HN 1.005 nan 8.190 nan 0.000 0.426 107 A N 4.449 126.968 122.820 -0.502 0.000 2.589 107 A HA 0.728 5.047 4.320 -0.001 0.000 0.283 107 A C 0.473 177.404 177.584 -1.088 0.000 1.187 107 A CA 0.527 52.050 52.037 -0.857 0.000 0.957 107 A CB -0.116 18.562 19.000 -0.538 0.000 1.175 107 A HN 1.356 nan 8.150 nan 0.000 0.532 108 T N -4.351 109.847 114.554 -0.593 0.000 2.889 108 T HA 0.407 4.756 4.350 -0.001 0.000 0.315 108 T C 0.234 175.079 174.700 0.242 0.000 1.291 108 T CA -0.374 61.644 62.100 -0.137 0.000 1.028 108 T CB 1.606 70.440 68.868 -0.057 0.000 1.235 108 T HN -0.079 nan 8.240 nan 0.000 0.491 109 Q N 0.876 120.840 119.800 0.273 0.000 2.083 109 Q HA -0.081 4.259 4.340 -0.001 0.000 0.198 109 Q C 2.090 178.079 176.000 -0.019 0.000 0.969 109 Q CA 2.096 57.933 55.803 0.057 0.000 0.838 109 Q CB -0.238 28.484 28.738 -0.026 0.000 0.900 109 Q HN 0.778 nan 8.270 nan 0.000 0.436 110 E N -0.516 119.706 120.200 0.035 0.000 2.065 110 E HA -0.277 4.073 4.350 -0.001 0.000 0.201 110 E C 1.893 178.534 176.600 0.067 0.000 1.016 110 E CA 1.639 58.056 56.400 0.029 0.000 0.818 110 E CB -1.382 28.348 29.700 0.049 0.000 0.749 110 E HN 0.550 nan 8.360 nan 0.000 0.453 111 W N 1.982 123.257 121.300 -0.041 0.000 2.315 111 W HA -0.184 4.475 4.660 -0.000 0.000 0.323 111 W C 2.506 179.030 176.519 0.007 0.000 1.233 111 W CA 2.170 59.509 57.345 -0.010 0.000 1.267 111 W CB -0.571 28.887 29.460 -0.002 0.000 1.160 111 W HN -0.009 nan 8.180 nan 0.000 0.474 112 L N 0.526 121.944 121.223 0.326 0.000 1.978 112 L HA -0.330 4.009 4.340 -0.001 0.000 0.218 112 L C 2.694 179.597 176.870 0.055 0.000 1.075 112 L CA 2.424 57.351 54.840 0.144 0.000 0.767 112 L CB -1.278 40.706 42.059 -0.125 0.000 0.890 112 L HN 0.243 nan 8.230 nan 0.000 0.434 113 E N -0.009 120.099 120.200 -0.154 0.000 2.338 113 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 113 E C 1.918 178.509 176.600 -0.014 0.000 1.007 113 E CA 1.025 57.400 56.400 -0.043 0.000 0.849 113 E CB -0.093 29.525 29.700 -0.137 0.000 0.774 113 E HN 0.514 nan 8.360 nan 0.000 0.506 114 A N 1.732 124.493 122.820 -0.099 0.000 1.903 114 A HA 0.296 4.615 4.320 -0.001 0.000 0.213 114 A C 2.465 179.909 177.584 -0.235 0.000 1.185 114 A CA 0.994 52.932 52.037 -0.165 0.000 0.628 114 A CB -0.464 18.406 19.000 -0.217 0.000 0.830 114 A HN 0.353 nan 8.150 nan 0.000 0.446 115 A N -0.045 122.555 122.820 -0.367 0.000 1.972 115 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 115 A C 2.083 179.581 177.584 -0.144 0.000 1.169 115 A CA 1.476 53.287 52.037 -0.377 0.000 0.635 115 A CB -0.546 18.101 19.000 -0.589 0.000 0.810 115 A HN 0.522 nan 8.150 nan 0.000 0.446 116 L N -0.205 121.015 121.223 -0.005 0.000 2.042 116 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 116 L C 2.391 179.180 176.870 -0.135 0.000 1.076 116 L CA 2.272 57.047 54.840 -0.108 0.000 0.749 116 L CB -1.170 40.895 42.059 0.009 0.000 0.893 116 L HN 0.482 nan 8.230 nan 0.000 0.432 117 Q N 0.387 120.129 119.800 -0.097 0.000 1.998 117 Q HA -0.281 4.058 4.340 -0.001 0.000 0.209 117 Q C 1.894 177.840 176.000 -0.089 0.000 1.002 117 Q CA 2.481 58.233 55.803 -0.084 0.000 0.858 117 Q CB -0.541 28.151 28.738 -0.078 0.000 0.932 117 Q HN 0.792 nan 8.270 nan 0.000 0.416 118 Q N 0.215 119.954 119.800 -0.101 0.000 2.466 118 Q HA 0.118 4.457 4.340 -0.001 0.000 0.210 118 Q C 0.197 176.147 176.000 -0.082 0.000 0.961 118 Q CA 0.080 55.833 55.803 -0.083 0.000 0.953 118 Q CB -0.147 28.542 28.738 -0.082 0.000 1.011 118 Q HN 0.242 nan 8.270 nan 0.000 0.516 119 L N 1.594 122.747 121.223 -0.116 0.000 2.295 119 L HA 0.350 4.689 4.340 -0.001 0.000 0.285 119 L C -0.192 176.614 176.870 -0.107 0.000 1.035 119 L CA -0.692 54.070 54.840 -0.130 0.000 0.806 119 L CB 1.826 43.738 42.059 -0.244 0.000 1.214 119 L HN -0.047 nan 8.230 nan 0.000 0.426 120 T N 4.354 118.864 114.554 -0.074 0.000 2.761 120 T HA 0.119 4.469 4.350 -0.001 0.000 0.296 120 T C -1.556 173.111 174.700 -0.055 0.000 0.934 120 T CA -1.011 61.057 62.100 -0.052 0.000 1.091 120 T CB 1.438 70.287 68.868 -0.031 0.000 0.896 120 T HN 0.414 nan 8.240 nan 0.000 0.515 121 P HA -0.194 nan 4.420 nan 0.000 0.224 121 P C 0.581 177.865 177.300 -0.026 0.000 1.153 121 P CA 1.311 64.391 63.100 -0.035 0.000 0.947 121 P CB 0.243 31.931 31.700 -0.019 0.000 0.790 122 E N -1.955 118.235 120.200 -0.017 0.000 3.269 122 E HA 0.174 4.524 4.350 -0.001 0.000 0.221 122 E C 0.753 177.350 176.600 -0.005 0.000 1.113 122 E CA -0.093 56.303 56.400 -0.007 0.000 1.385 122 E CB -1.001 28.697 29.700 -0.003 0.000 1.345 122 E HN -0.136 nan 8.360 nan 0.000 0.435 123 S N 0.921 116.615 115.700 -0.010 0.000 2.595 123 S HA -0.121 4.349 4.470 -0.001 0.000 0.235 123 S C 0.810 175.415 174.600 0.008 0.000 0.974 123 S CA 0.947 59.145 58.200 -0.004 0.000 0.942 123 S CB -0.383 62.812 63.200 -0.009 0.000 0.766 123 S HN 0.587 nan 8.310 nan 0.000 0.536 124 N N 0.206 118.913 118.700 0.012 0.000 2.707 124 N HA -0.162 4.578 4.740 -0.001 0.000 0.245 124 N C -0.199 175.330 175.510 0.032 0.000 1.103 124 N CA 1.839 54.901 53.050 0.021 0.000 0.882 124 N CB -1.486 37.011 38.487 0.017 0.000 1.160 124 N HN 0.667 nan 8.380 nan 0.000 0.587 125 T N -2.855 111.719 114.554 0.034 0.000 3.060 125 T HA 0.586 4.936 4.350 -0.001 0.000 0.367 125 T C -2.821 171.917 174.700 0.064 0.000 1.229 125 T CA -1.757 60.375 62.100 0.053 0.000 1.104 125 T CB 2.154 71.052 68.868 0.050 0.000 1.083 125 T HN -0.193 nan 8.240 nan 0.000 0.524 126 P HA 0.248 nan 4.420 nan 0.000 0.272 126 P C -0.393 177.005 177.300 0.163 0.000 1.223 126 P CA -0.855 62.310 63.100 0.108 0.000 0.784 126 P CB 0.492 32.272 31.700 0.132 0.000 0.923 127 L N 3.824 125.171 121.223 0.207 0.000 2.363 127 L HA 0.181 4.520 4.340 -0.001 0.000 0.286 127 L C 0.219 177.322 176.870 0.388 0.000 1.106 127 L CA -0.004 55.023 54.840 0.312 0.000 0.859 127 L CB -0.478 41.820 42.059 0.398 0.000 1.223 127 L HN 0.219 nan 8.230 nan 0.000 0.446 128 R N 5.102 125.800 120.500 0.331 0.000 2.413 128 R HA 0.299 4.639 4.340 -0.001 0.000 0.333 128 R C -0.355 176.189 176.300 0.406 0.000 1.074 128 R CA -0.195 56.107 56.100 0.337 0.000 0.982 128 R CB -0.302 30.182 30.300 0.306 0.000 0.981 128 R HN 0.574 nan 8.270 nan 0.000 0.452 129 V N -0.020 120.147 119.914 0.422 0.000 2.769 129 V HA 0.445 4.564 4.120 -0.001 0.000 0.312 129 V C -0.285 176.070 176.094 0.435 0.000 1.058 129 V CA -0.789 61.779 62.300 0.448 0.000 0.952 129 V CB 2.054 34.129 31.823 0.419 0.000 1.019 129 V HN 0.680 nan 8.190 nan 0.000 0.445 130 H N 3.866 123.166 119.070 0.383 0.000 2.547 130 H HA 0.493 5.048 4.556 -0.001 0.000 0.342 130 H C -1.450 174.180 175.328 0.503 0.000 1.048 130 H CA -0.609 55.726 56.048 0.479 0.000 1.204 130 H CB 2.088 32.092 29.762 0.404 0.000 1.493 130 H HN 0.485 nan 8.280 nan 0.000 0.511 131 L N 3.903 125.480 121.223 0.590 0.000 2.268 131 L HA 0.164 4.504 4.340 -0.001 0.000 0.289 131 L C 0.581 177.567 176.870 0.194 0.000 1.064 131 L CA 0.075 55.160 54.840 0.409 0.000 0.824 131 L CB 0.493 42.762 42.059 0.349 0.000 1.202 131 L HN 0.367 nan 8.230 nan 0.000 0.433 132 K N 2.941 123.292 120.400 -0.081 0.000 2.276 132 K HA 0.429 4.748 4.320 -0.001 0.000 0.285 132 K C -0.812 175.639 176.600 -0.248 0.000 1.062 132 K CA -0.387 55.548 56.287 -0.586 0.000 0.918 132 K CB 1.292 33.352 32.500 -0.733 0.000 1.055 132 K HN 0.377 nan 8.250 nan 0.000 0.477 133 V N 4.325 124.135 119.914 -0.173 0.000 2.398 133 V HA 0.220 4.339 4.120 -0.001 0.000 0.286 133 V C -0.790 175.247 176.094 -0.094 0.000 1.026 133 V CA -0.714 61.592 62.300 0.010 0.000 0.868 133 V CB 1.483 33.398 31.823 0.153 0.000 0.982 133 V HN 0.856 nan 8.190 nan 0.000 0.443 134 D N 4.205 124.560 120.400 -0.075 0.000 2.308 134 D HA 0.318 4.958 4.640 -0.001 0.000 0.251 134 D C 0.832 177.100 176.300 -0.054 0.000 1.127 134 D CA 0.558 54.507 54.000 -0.084 0.000 0.876 134 D CB 1.875 42.635 40.800 -0.068 0.000 1.176 134 D HN 0.856 nan 8.370 nan 0.000 0.446 135 T N 0.280 114.781 114.554 -0.088 0.000 3.087 135 T HA 0.491 4.841 4.350 -0.001 0.000 0.283 135 T C 0.524 175.158 174.700 -0.109 0.000 0.956 135 T CA 0.052 62.095 62.100 -0.095 0.000 0.894 135 T CB 0.137 68.921 68.868 -0.139 0.000 1.160 135 T HN 0.624 nan 8.240 nan 0.000 0.532 136 G N 1.188 109.968 108.800 -0.033 0.000 2.350 136 G HA2 0.449 4.408 3.960 -0.001 0.000 0.274 136 G HA3 0.449 4.408 3.960 -0.001 0.000 0.274 136 G C -0.236 174.757 174.900 0.155 0.000 1.621 136 G CA -0.106 45.050 45.100 0.094 0.000 0.935 136 G HN 1.121 nan 8.290 nan 0.000 0.694 137 M N 1.467 121.198 119.600 0.218 0.000 3.067 137 M HA 0.021 4.500 4.480 -0.001 0.000 0.226 137 M C 1.376 177.717 176.300 0.069 0.000 0.547 137 M CA 2.915 58.293 55.300 0.129 0.000 0.865 137 M CB -1.063 31.619 32.600 0.136 0.000 3.074 137 M HN 2.881 nan 8.290 nan 0.000 0.303 138 G N 2.296 111.126 108.800 0.050 0.000 2.367 138 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.295 138 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.295 138 G C 0.139 175.040 174.900 0.002 0.000 1.019 138 G CA 1.353 46.465 45.100 0.019 0.000 1.224 138 G HN 1.222 nan 8.290 nan 0.000 0.510 139 R N 0.120 120.614 120.500 -0.010 0.000 2.493 139 R HA 0.640 4.979 4.340 -0.001 0.000 0.177 139 R C 1.214 177.482 176.300 -0.054 0.000 0.861 139 R CA 0.749 56.834 56.100 -0.024 0.000 1.083 139 R CB 0.407 30.701 30.300 -0.010 0.000 1.328 139 R HN 1.108 nan 8.270 nan 0.000 0.615 140 I N -2.607 117.916 120.570 -0.078 0.000 3.004 140 I HA 0.855 5.025 4.170 -0.001 0.000 0.305 140 I C -0.746 175.259 176.117 -0.187 0.000 1.312 140 I CA -0.765 60.456 61.300 -0.133 0.000 0.992 140 I CB 2.523 40.440 38.000 -0.138 0.000 1.282 140 I HN 0.422 nan 8.210 nan 0.000 0.449 141 G N 1.918 110.549 108.800 -0.282 0.000 2.392 141 G HA2 0.119 4.078 3.960 -0.001 0.000 0.677 141 G HA3 0.119 4.078 3.960 -0.001 0.000 0.677 141 G C -1.300 173.390 174.900 -0.349 0.000 1.334 141 G CA -1.142 43.737 45.100 -0.368 0.000 0.961 141 G HN 0.696 nan 8.290 nan 0.000 0.616 142 F N 0.358 120.250 119.950 -0.096 0.000 2.495 142 F HA 0.375 4.902 4.527 -0.001 0.000 0.365 142 F C 1.791 177.552 175.800 -0.066 0.000 1.090 142 F CA -0.592 57.362 58.000 -0.076 0.000 1.235 142 F CB 0.945 39.897 39.000 -0.079 0.000 1.119 142 F HN 0.290 nan 8.300 nan 0.000 0.562 143 L N 1.346 122.639 121.223 0.115 0.000 2.131 143 L HA 0.003 4.343 4.340 -0.001 0.000 0.206 143 L C 1.304 178.199 176.870 0.041 0.000 1.087 143 L CA 0.997 55.867 54.840 0.050 0.000 0.767 143 L CB -0.878 41.197 42.059 0.026 0.000 0.917 143 L HN 0.710 nan 8.230 nan 0.000 0.441 144 T N -5.644 108.938 114.554 0.046 0.000 2.932 144 T HA 0.433 4.783 4.350 -0.001 0.000 0.289 144 T C -2.128 172.555 174.700 -0.028 0.000 1.039 144 T CA -2.018 60.084 62.100 0.002 0.000 1.024 144 T CB 1.972 70.834 68.868 -0.009 0.000 1.090 144 T HN -0.278 nan 8.240 nan 0.000 0.496 145 P HA -0.164 nan 4.420 nan 0.000 0.214 145 P C 1.771 179.004 177.300 -0.112 0.000 1.163 145 P CA 1.222 64.270 63.100 -0.087 0.000 0.883 145 P CB 0.065 31.718 31.700 -0.079 0.000 0.788 146 E N 0.665 120.809 120.200 -0.092 0.000 2.118 146 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 146 E C 1.749 178.263 176.600 -0.144 0.000 0.992 146 E CA 1.441 57.780 56.400 -0.102 0.000 0.804 146 E CB -1.151 28.507 29.700 -0.070 0.000 0.741 146 E HN 0.376 nan 8.360 nan 0.000 0.458 147 E N 0.501 120.616 120.200 -0.141 0.000 2.077 147 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 147 E C 2.271 178.577 176.600 -0.490 0.000 0.989 147 E CA 2.063 58.338 56.400 -0.207 0.000 0.800 147 E CB -0.155 29.512 29.700 -0.056 0.000 0.746 147 E HN 0.575 nan 8.360 nan 0.000 0.452 148 T N -0.230 114.057 114.554 -0.446 0.000 2.857 148 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 148 T C 1.862 176.295 174.700 -0.445 0.000 1.048 148 T CA 1.278 63.025 62.100 -0.588 0.000 1.139 148 T CB -0.000 68.691 68.868 -0.295 0.000 0.874 148 T HN -0.086 nan 8.240 nan 0.000 0.455 149 K N 1.461 121.684 120.400 -0.297 0.000 2.063 149 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 149 K C 2.514 178.971 176.600 -0.239 0.000 1.048 149 K CA 2.011 58.159 56.287 -0.232 0.000 0.928 149 K CB -0.636 31.770 32.500 -0.157 0.000 0.713 149 K HN 0.657 nan 8.250 nan 0.000 0.442 150 Q N -0.509 119.147 119.800 -0.240 0.000 2.079 150 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 150 Q C 1.901 177.770 176.000 -0.218 0.000 0.974 150 Q CA 1.677 57.369 55.803 -0.184 0.000 0.840 150 Q CB -0.320 28.320 28.738 -0.163 0.000 0.898 150 Q HN 0.374 nan 8.270 nan 0.000 0.430 151 A N 0.329 122.897 122.820 -0.420 0.000 1.877 151 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 151 A C 2.249 179.614 177.584 -0.364 0.000 1.186 151 A CA 1.568 53.331 52.037 -0.457 0.000 0.620 151 A CB -0.865 17.599 19.000 -0.894 0.000 0.822 151 A HN 0.299 nan 8.150 nan 0.000 0.443 152 V N -0.063 119.556 119.914 -0.491 0.000 2.233 152 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 152 V C 2.615 178.465 176.094 -0.407 0.000 1.050 152 V CA 2.365 64.265 62.300 -0.668 0.000 1.010 152 V CB -0.818 30.561 31.823 -0.741 0.000 0.637 152 V HN 0.629 nan 8.190 nan 0.000 0.444 153 R N -1.177 119.172 120.500 -0.250 0.000 2.170 153 R HA -0.219 4.121 4.340 -0.001 0.000 0.242 153 R C 2.121 178.378 176.300 -0.072 0.000 1.145 153 R CA 1.869 57.885 56.100 -0.140 0.000 0.984 153 R CB -0.305 29.935 30.300 -0.099 0.000 0.869 153 R HN 0.550 nan 8.270 nan 0.000 0.455 154 F N -0.299 119.548 119.950 -0.171 0.000 2.118 154 F HA -0.108 4.418 4.527 -0.001 0.000 0.293 154 F C 1.923 177.718 175.800 -0.009 0.000 1.102 154 F CA 1.127 59.089 58.000 -0.063 0.000 1.247 154 F CB -0.382 38.592 39.000 -0.043 0.000 1.017 154 F HN -0.246 nan 8.300 nan 0.000 0.475 155 V N 0.721 120.717 119.914 0.137 0.000 2.332 155 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 155 V C 2.231 178.401 176.094 0.126 0.000 1.055 155 V CA 2.324 64.649 62.300 0.042 0.000 1.038 155 V CB -0.857 30.856 31.823 -0.184 0.000 0.651 155 V HN 0.414 nan 8.190 nan 0.000 0.450 156 Q N -0.576 119.227 119.800 0.004 0.000 2.364 156 Q HA -0.142 4.197 4.340 -0.001 0.000 0.209 156 Q C 2.393 178.403 176.000 0.018 0.000 0.977 156 Q CA 1.496 57.337 55.803 0.063 0.000 0.885 156 Q CB -0.151 28.598 28.738 0.018 0.000 0.941 156 Q HN 0.625 nan 8.270 nan 0.000 0.464 157 S N -0.369 115.285 115.700 -0.077 0.000 2.336 157 S HA -0.085 4.384 4.470 -0.001 0.000 0.216 157 S C 1.641 176.130 174.600 -0.185 0.000 1.032 157 S CA 0.677 58.741 58.200 -0.227 0.000 0.973 157 S CB -0.141 62.741 63.200 -0.529 0.000 0.888 157 S HN 0.465 nan 8.310 nan 0.000 0.455 158 H N 1.130 120.179 119.070 -0.034 0.000 2.448 158 H HA 0.069 4.625 4.556 -0.001 0.000 0.292 158 H C 1.564 176.885 175.328 -0.012 0.000 1.035 158 H CA 1.491 57.511 56.048 -0.045 0.000 1.349 158 H CB 0.159 29.915 29.762 -0.009 0.000 1.425 158 H HN 0.355 nan 8.280 nan 0.000 0.539 159 K N 0.985 121.499 120.400 0.191 0.000 3.548 159 K HA -0.212 4.107 4.320 -0.001 0.000 0.296 159 K C 0.378 177.002 176.600 0.039 0.000 1.324 159 K CA 1.593 57.948 56.287 0.113 0.000 0.976 159 K CB -1.635 30.897 32.500 0.054 0.000 1.294 159 K HN 0.325 nan 8.250 nan 0.000 0.464 160 E N 0.091 120.245 120.200 -0.077 0.000 2.347 160 E HA 0.165 4.514 4.350 -0.001 0.000 0.196 160 E C 0.491 176.968 176.600 -0.205 0.000 1.008 160 E CA 1.049 57.324 56.400 -0.207 0.000 0.852 160 E CB -0.072 29.396 29.700 -0.387 0.000 0.783 160 E HN 0.385 nan 8.360 nan 0.000 0.505 161 F N -1.060 118.988 119.950 0.163 0.000 2.377 161 F HA 0.292 4.819 4.527 -0.001 0.000 0.335 161 F C 0.996 176.915 175.800 0.199 0.000 1.099 161 F CA -0.840 57.285 58.000 0.208 0.000 1.072 161 F CB 0.414 39.566 39.000 0.253 0.000 1.417 161 F HN -0.189 nan 8.300 nan 0.000 0.495 162 L N -0.448 121.060 121.223 0.474 0.000 2.753 162 L HA 0.296 4.636 4.340 -0.001 0.000 0.238 162 L C -1.166 175.949 176.870 0.409 0.000 1.028 162 L CA 0.367 55.413 54.840 0.343 0.000 0.966 162 L CB -0.153 42.058 42.059 0.254 0.000 1.681 162 L HN 0.616 nan 8.230 nan 0.000 0.511 163 W N 2.402 123.805 121.300 0.172 0.000 4.347 163 W HA -0.223 4.436 4.660 -0.001 0.000 0.438 163 W C 0.846 177.368 176.519 0.005 0.000 1.766 163 W CA 0.887 58.283 57.345 0.085 0.000 0.722 163 W CB -1.657 27.844 29.460 0.069 0.000 2.908 163 W HN 0.523 nan 8.180 nan 0.000 0.893 164 E N 1.043 121.161 120.200 -0.137 0.000 2.274 164 E HA 0.220 4.569 4.350 -0.001 0.000 0.194 164 E C 1.508 177.759 176.600 -0.581 0.000 0.996 164 E CA 1.202 57.422 56.400 -0.299 0.000 0.840 164 E CB 0.058 29.716 29.700 -0.070 0.000 0.772 164 E HN 0.483 nan 8.360 nan 0.000 0.491 165 G N -0.414 107.916 108.800 -0.784 0.000 2.349 165 G HA2 0.413 4.372 3.960 -0.001 0.000 0.294 165 G HA3 0.413 4.372 3.960 -0.001 0.000 0.294 165 G C -1.732 173.202 174.900 0.057 0.000 1.380 165 G CA -0.890 43.931 45.100 -0.466 0.000 0.811 165 G HN 0.044 nan 8.290 nan 0.000 0.519 166 I N -0.792 119.895 120.570 0.194 0.000 2.785 166 I HA 0.960 5.129 4.170 -0.001 0.000 0.302 166 I C -0.385 175.902 176.117 0.283 0.000 1.069 166 I CA -1.314 60.228 61.300 0.402 0.000 1.045 166 I CB 1.915 40.168 38.000 0.422 0.000 1.236 166 I HN 0.863 nan 8.210 nan 0.000 0.429 167 F N -0.297 119.647 119.950 -0.010 0.000 2.842 167 F HA 0.814 5.340 4.527 -0.001 0.000 0.319 167 F C -0.869 174.789 175.800 -0.235 0.000 1.159 167 F CA -0.568 57.253 58.000 -0.299 0.000 0.902 167 F CB 1.441 40.066 39.000 -0.625 0.000 1.311 167 F HN 0.664 nan 8.300 nan 0.000 0.453 168 T N -0.739 113.482 114.554 -0.555 0.000 2.778 168 T HA 0.549 4.899 4.350 -0.001 0.000 0.293 168 T C -2.382 172.154 174.700 -0.274 0.000 1.144 168 T CA -0.520 61.238 62.100 -0.571 0.000 1.010 168 T CB 1.492 69.913 68.868 -0.746 0.000 1.325 168 T HN 1.029 nan 8.240 nan 0.000 0.515 169 H N -0.006 118.840 119.070 -0.374 0.000 2.771 169 H HA 0.631 5.187 4.556 -0.001 0.000 0.361 169 H C -1.421 173.769 175.328 -0.230 0.000 1.108 169 H CA -0.669 55.275 56.048 -0.174 0.000 1.201 169 H CB 0.582 30.359 29.762 0.024 0.000 1.681 169 H HN 0.393 nan 8.280 nan 0.000 0.534 170 F N 1.792 121.479 119.950 -0.438 0.000 2.371 170 F HA 0.198 4.725 4.527 -0.001 0.000 0.329 170 F C 1.578 177.262 175.800 -0.194 0.000 1.107 170 F CA 0.380 58.258 58.000 -0.204 0.000 1.137 170 F CB 1.701 40.716 39.000 0.025 0.000 1.214 170 F HN 0.692 nan 8.300 nan 0.000 0.536 171 S N -1.917 113.940 115.700 0.261 0.000 2.526 171 S HA 0.031 4.501 4.470 -0.001 0.000 0.220 171 S C 0.798 175.502 174.600 0.173 0.000 1.017 171 S CA 0.509 58.815 58.200 0.177 0.000 0.930 171 S CB -0.269 63.022 63.200 0.151 0.000 0.856 171 S HN 0.725 nan 8.310 nan 0.000 0.497 172 T N -2.086 112.647 114.554 0.297 0.000 3.337 172 T HA 0.634 4.983 4.350 -0.001 0.000 0.299 172 T C 1.344 176.193 174.700 0.248 0.000 0.998 172 T CA 0.248 62.486 62.100 0.231 0.000 0.948 172 T CB 0.438 69.460 68.868 0.256 0.000 1.170 172 T HN 0.319 nan 8.240 nan 0.000 0.508 173 A N 2.803 125.798 122.820 0.293 0.000 2.070 173 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 173 A C 2.001 179.679 177.584 0.157 0.000 1.159 173 A CA 1.469 53.621 52.037 0.193 0.000 0.656 173 A CB -0.450 18.691 19.000 0.234 0.000 0.800 173 A HN 0.728 nan 8.150 nan 0.000 0.453 174 D N -0.834 119.646 120.400 0.133 0.000 2.342 174 D HA 0.100 4.740 4.640 -0.001 0.000 0.221 174 D C 0.131 176.312 176.300 -0.198 0.000 1.101 174 D CA -0.057 53.942 54.000 -0.002 0.000 0.837 174 D CB -0.044 40.837 40.800 0.135 0.000 0.938 174 D HN 0.337 nan 8.370 nan 0.000 0.508 175 E N 0.129 120.264 120.200 -0.107 0.000 2.277 175 E HA 0.332 4.682 4.350 -0.001 0.000 0.274 175 E C 1.282 177.779 176.600 -0.173 0.000 1.022 175 E CA -0.515 55.812 56.400 -0.121 0.000 0.853 175 E CB 1.565 31.249 29.700 -0.026 0.000 1.086 175 E HN -0.077 nan 8.360 nan 0.000 0.397 176 I N 0.839 121.300 120.570 -0.183 0.000 2.179 176 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 176 I C 0.826 176.887 176.117 -0.093 0.000 1.088 176 I CA 0.823 62.016 61.300 -0.180 0.000 1.357 176 I CB -0.094 37.820 38.000 -0.144 0.000 1.051 176 I HN 0.522 nan 8.210 nan 0.000 0.409 177 D N 1.328 121.702 120.400 -0.043 0.000 2.358 177 D HA -0.024 4.615 4.640 -0.001 0.000 0.258 177 D C 1.117 177.454 176.300 0.061 0.000 1.223 177 D CA 0.266 54.272 54.000 0.011 0.000 0.886 177 D CB 1.029 41.842 40.800 0.021 0.000 1.120 177 D HN 0.191 nan 8.370 nan 0.000 0.482 178 T N -0.102 114.504 114.554 0.087 0.000 3.107 178 T HA 0.023 4.372 4.350 -0.001 0.000 0.249 178 T C 1.685 176.504 174.700 0.199 0.000 1.096 178 T CA 0.093 62.291 62.100 0.164 0.000 1.012 178 T CB 0.046 69.025 68.868 0.185 0.000 0.977 178 T HN 0.163 nan 8.240 nan 0.000 0.527 179 S N 1.396 117.190 115.700 0.156 0.000 2.392 179 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 179 S C 1.448 176.150 174.600 0.171 0.000 1.041 179 S CA 1.615 59.902 58.200 0.145 0.000 1.100 179 S CB -0.926 62.349 63.200 0.125 0.000 1.029 179 S HN 0.610 nan 8.310 nan 0.000 0.424 180 Y N 1.248 121.608 120.300 0.099 0.000 2.151 180 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 180 Y C 2.115 178.093 175.900 0.130 0.000 1.166 180 Y CA 1.490 59.648 58.100 0.097 0.000 1.163 180 Y CB -0.602 37.913 38.460 0.090 0.000 0.974 180 Y HN 0.259 nan 8.280 nan 0.000 0.511 181 F N 0.905 120.916 119.950 0.103 0.000 2.046 181 F HA -0.254 4.273 4.527 -0.001 0.000 0.297 181 F C 2.315 178.085 175.800 -0.049 0.000 1.123 181 F CA 2.397 60.387 58.000 -0.017 0.000 1.199 181 F CB -0.698 38.162 39.000 -0.234 0.000 0.972 181 F HN 0.060 nan 8.300 nan 0.000 0.474 182 E N 0.153 120.408 120.200 0.093 0.000 2.114 182 E HA -0.334 4.016 4.350 -0.001 0.000 0.199 182 E C 2.233 178.782 176.600 -0.085 0.000 1.008 182 E CA 1.935 58.344 56.400 0.015 0.000 0.810 182 E CB -0.259 29.494 29.700 0.088 0.000 0.739 182 E HN 0.415 nan 8.360 nan 0.000 0.456 183 K N 0.607 120.935 120.400 -0.120 0.000 2.009 183 K HA -0.258 4.061 4.320 -0.001 0.000 0.210 183 K C 2.163 178.633 176.600 -0.218 0.000 1.049 183 K CA 1.780 57.957 56.287 -0.182 0.000 0.929 183 K CB -0.017 32.310 32.500 -0.289 0.000 0.714 183 K HN 0.114 nan 8.250 nan 0.000 0.440 184 Q N -0.198 119.425 119.800 -0.295 0.000 2.096 184 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 184 Q C 2.192 178.106 176.000 -0.144 0.000 0.982 184 Q CA 1.546 57.202 55.803 -0.245 0.000 0.850 184 Q CB -0.227 28.369 28.738 -0.236 0.000 0.901 184 Q HN 0.478 nan 8.270 nan 0.000 0.422 185 A N 1.078 123.828 122.820 -0.116 0.000 1.908 185 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 185 A C 2.267 179.866 177.584 0.025 0.000 1.181 185 A CA 1.803 53.826 52.037 -0.022 0.000 0.627 185 A CB -1.320 17.612 19.000 -0.112 0.000 0.818 185 A HN 0.499 nan 8.150 nan 0.000 0.445 186 G N -0.484 108.301 108.800 -0.026 0.000 2.480 186 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.216 186 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.216 186 G C 1.717 176.608 174.900 -0.014 0.000 1.200 186 G CA 0.966 46.056 45.100 -0.016 0.000 0.782 186 G HN 0.575 nan 8.290 nan 0.000 0.554 187 R N -0.884 119.597 120.500 -0.031 0.000 2.139 187 R HA -0.090 4.249 4.340 -0.001 0.000 0.243 187 R C 2.269 178.579 176.300 0.015 0.000 1.145 187 R CA 1.285 57.370 56.100 -0.025 0.000 0.976 187 R CB -0.446 29.826 30.300 -0.046 0.000 0.866 187 R HN 0.426 nan 8.270 nan 0.000 0.449 188 F N 1.557 121.438 119.950 -0.115 0.000 2.558 188 F HA 0.001 4.528 4.527 -0.001 0.000 0.298 188 F C 2.124 177.890 175.800 -0.056 0.000 1.119 188 F CA 0.897 58.835 58.000 -0.102 0.000 1.451 188 F CB 0.082 38.996 39.000 -0.142 0.000 1.091 188 F HN -0.202 nan 8.300 nan 0.000 0.563 189 K N 0.036 120.402 120.400 -0.057 0.000 2.031 189 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 189 K C 2.316 178.827 176.600 -0.149 0.000 1.049 189 K CA 0.978 57.203 56.287 -0.103 0.000 0.939 189 K CB -0.292 32.195 32.500 -0.021 0.000 0.717 189 K HN 0.224 nan 8.250 nan 0.000 0.438 190 A N 0.900 123.655 122.820 -0.109 0.000 1.873 190 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 190 A C 2.231 179.730 177.584 -0.142 0.000 1.193 190 A CA 1.925 53.902 52.037 -0.100 0.000 0.629 190 A CB -0.917 18.041 19.000 -0.070 0.000 0.826 190 A HN 0.161 nan 8.150 nan 0.000 0.447 191 V N 0.265 120.064 119.914 -0.190 0.000 2.252 191 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 191 V C 2.516 178.459 176.094 -0.252 0.000 1.056 191 V CA 2.210 64.378 62.300 -0.220 0.000 1.022 191 V CB -0.852 30.814 31.823 -0.262 0.000 0.641 191 V HN 0.592 nan 8.190 nan 0.000 0.445 192 L N -0.050 120.950 121.223 -0.372 0.000 2.362 192 L HA -0.055 4.285 4.340 -0.001 0.000 0.219 192 L C 2.555 179.335 176.870 -0.149 0.000 1.134 192 L CA 0.988 55.663 54.840 -0.274 0.000 0.807 192 L CB -0.747 41.098 42.059 -0.357 0.000 0.927 192 L HN 0.378 nan 8.230 nan 0.000 0.447 193 A N -0.299 122.437 122.820 -0.139 0.000 2.066 193 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 193 A C 2.034 179.576 177.584 -0.070 0.000 1.157 193 A CA 1.103 53.087 52.037 -0.087 0.000 0.670 193 A CB -0.262 18.691 19.000 -0.078 0.000 0.804 193 A HN 0.253 nan 8.150 nan 0.000 0.453 194 V N -0.136 119.730 119.914 -0.081 0.000 3.650 194 V HA 0.172 4.292 4.120 -0.001 0.000 0.271 194 V C 0.427 176.483 176.094 -0.062 0.000 1.281 194 V CA 0.149 62.407 62.300 -0.069 0.000 1.120 194 V CB -0.482 31.294 31.823 -0.079 0.000 0.856 194 V HN 0.412 nan 8.190 nan 0.000 0.443 195 L N 1.448 122.637 121.223 -0.055 0.000 2.261 195 L HA 0.400 4.740 4.340 -0.001 0.000 0.289 195 L C 0.335 177.208 176.870 0.005 0.000 1.059 195 L CA -0.249 54.576 54.840 -0.024 0.000 0.816 195 L CB 0.727 42.797 42.059 0.017 0.000 1.191 195 L HN 0.100 nan 8.230 nan 0.000 0.431 196 E N 4.226 124.428 120.200 0.003 0.000 2.346 196 E HA 0.228 4.577 4.350 -0.001 0.000 0.317 196 E C -0.405 176.219 176.600 0.041 0.000 1.404 196 E CA 0.097 56.504 56.400 0.012 0.000 1.534 196 E CB 0.086 29.786 29.700 0.000 0.000 1.309 196 E HN 0.566 nan 8.360 nan 0.000 0.499 197 E N -0.043 120.198 120.200 0.069 0.000 2.375 197 E HA 0.199 4.549 4.350 -0.001 0.000 0.280 197 E C -1.848 174.852 176.600 0.167 0.000 1.219 197 E CA -0.311 56.154 56.400 0.107 0.000 0.973 197 E CB 0.239 30.028 29.700 0.148 0.000 1.166 197 E HN 0.113 nan 8.360 nan 0.000 0.416 198 L N 2.200 123.461 121.223 0.063 0.000 2.415 198 L HA 0.758 5.097 4.340 -0.001 0.000 0.256 198 L C -2.197 174.445 176.870 -0.379 0.000 1.010 198 L CA -1.881 52.914 54.840 -0.075 0.000 0.826 198 L CB 1.814 43.837 42.059 -0.061 0.000 1.405 198 L HN 0.512 nan 8.230 nan 0.000 0.410 199 P HA 0.342 nan 4.420 nan 0.000 0.306 199 P C 0.156 177.162 177.300 -0.489 0.000 1.309 199 P CA -0.682 61.897 63.100 -0.868 0.000 0.759 199 P CB 0.922 31.669 31.700 -1.588 0.000 1.314 200 R N -1.305 118.908 120.500 -0.478 0.000 2.081 200 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 200 R C 0.024 175.982 176.300 -0.570 0.000 1.131 200 R CA 1.383 57.166 56.100 -0.527 0.000 0.960 200 R CB -0.305 29.593 30.300 -0.670 0.000 0.856 200 R HN 0.469 nan 8.270 nan 0.000 0.436 201 Y N -0.715 119.496 120.300 -0.148 0.000 2.364 201 Y HA 0.417 4.966 4.550 -0.001 0.000 0.340 201 Y C -0.783 175.130 175.900 0.022 0.000 0.975 201 Y CA -1.211 56.889 58.100 -0.000 0.000 1.089 201 Y CB 2.385 40.925 38.460 0.134 0.000 1.192 201 Y HN -0.317 nan 8.280 nan 0.000 0.454 202 V N 3.674 123.744 119.914 0.259 0.000 2.385 202 V HA 0.285 4.404 4.120 -0.001 0.000 0.277 202 V C -1.122 175.121 176.094 0.249 0.000 1.012 202 V CA -0.855 61.559 62.300 0.189 0.000 0.832 202 V CB 0.107 32.023 31.823 0.156 0.000 1.028 202 V HN 0.869 nan 8.190 nan 0.000 0.436 203 H N 1.847 121.047 119.070 0.216 0.000 2.637 203 H HA 0.799 5.354 4.556 -0.001 0.000 0.363 203 H C 0.088 175.469 175.328 0.088 0.000 1.131 203 H CA -0.706 55.416 56.048 0.124 0.000 1.183 203 H CB 2.291 32.052 29.762 -0.002 0.000 1.637 203 H HN 0.215 nan 8.280 nan 0.000 0.531 204 V N -1.118 118.899 119.914 0.172 0.000 3.332 204 V HA 0.299 4.418 4.120 -0.001 0.000 0.263 204 V C 0.136 176.440 176.094 0.351 0.000 1.562 204 V CA 0.076 62.403 62.300 0.045 0.000 1.040 204 V CB 0.274 32.014 31.823 -0.139 0.000 0.857 204 V HN 0.569 nan 8.190 nan 0.000 0.428 205 S N 3.604 119.520 115.700 0.360 0.000 2.549 205 S HA 0.422 4.892 4.470 -0.001 0.000 0.279 205 S C 0.050 174.854 174.600 0.340 0.000 1.321 205 S CA 0.185 58.603 58.200 0.364 0.000 1.054 205 S CB 0.019 63.365 63.200 0.244 0.000 0.899 205 S HN 0.948 nan 8.310 nan 0.000 0.497 206 N N 0.383 119.308 118.700 0.376 0.000 2.701 206 N HA 0.397 5.136 4.740 -0.001 0.000 0.290 206 N C 0.746 176.482 175.510 0.377 0.000 1.338 206 N CA -0.915 52.368 53.050 0.389 0.000 0.799 206 N CB 0.714 39.475 38.487 0.457 0.000 1.491 206 N HN 0.272 nan 8.380 nan 0.000 0.540 207 S N 0.109 116.048 115.700 0.398 0.000 2.422 207 S HA -0.355 4.114 4.470 -0.001 0.000 0.248 207 S C 1.954 176.706 174.600 0.253 0.000 1.069 207 S CA 2.388 60.793 58.200 0.341 0.000 1.214 207 S CB -1.048 62.250 63.200 0.164 0.000 1.122 207 S HN 0.697 nan 8.310 nan 0.000 0.432 208 A N 0.853 123.860 122.820 0.311 0.000 1.849 208 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 208 A C 2.487 180.251 177.584 0.301 0.000 1.202 208 A CA 3.120 55.399 52.037 0.404 0.000 0.629 208 A CB -1.845 17.457 19.000 0.502 0.000 0.834 208 A HN 0.739 nan 8.150 nan 0.000 0.447 209 T N -1.627 113.096 114.554 0.282 0.000 2.699 209 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 209 T C 1.907 176.693 174.700 0.144 0.000 1.036 209 T CA 2.423 64.655 62.100 0.219 0.000 1.147 209 T CB -0.735 68.280 68.868 0.244 0.000 0.862 209 T HN 0.769 nan 8.240 nan 0.000 0.446 210 A N 1.507 124.400 122.820 0.122 0.000 1.902 210 A HA 0.142 4.462 4.320 -0.001 0.000 0.217 210 A C 2.527 180.061 177.584 -0.084 0.000 1.181 210 A CA 1.604 53.656 52.037 0.026 0.000 0.623 210 A CB -0.860 18.133 19.000 -0.012 0.000 0.818 210 A HN 0.588 nan 8.150 nan 0.000 0.443 211 L N -2.104 118.988 121.223 -0.218 0.000 1.988 211 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 211 L C 2.578 179.111 176.870 -0.561 0.000 1.071 211 L CA 1.121 55.636 54.840 -0.541 0.000 0.744 211 L CB -0.472 40.877 42.059 -1.183 0.000 0.893 211 L HN 0.597 nan 8.230 nan 0.000 0.433 212 W N -1.224 119.994 121.300 -0.136 0.000 3.077 212 W HA 0.098 4.759 4.660 0.002 0.000 0.266 212 W C 0.675 176.883 176.519 -0.517 0.000 1.300 212 W CA 0.135 57.280 57.345 -0.333 0.000 1.586 212 W CB -0.397 28.787 29.460 -0.459 0.000 1.103 212 W HN 0.332 nan 8.180 nan 0.000 0.652 213 H N 0.081 119.130 119.070 -0.035 0.000 2.624 213 H HA 0.117 4.672 4.556 -0.001 0.000 0.233 213 H C -1.420 173.906 175.328 -0.003 0.000 1.376 213 H CA -1.125 54.863 56.048 -0.099 0.000 1.137 213 H CB 0.275 29.815 29.762 -0.371 0.000 1.867 213 H HN -0.217 nan 8.280 nan 0.000 0.547 214 P HA -0.169 nan 4.420 nan 0.000 0.223 214 P C 0.368 177.718 177.300 0.082 0.000 1.144 214 P CA 1.171 64.305 63.100 0.056 0.000 0.783 214 P CB 0.604 32.309 31.700 0.008 0.000 0.771 215 D N -0.471 119.995 120.400 0.111 0.000 2.354 215 D HA 0.018 4.657 4.640 -0.001 0.000 0.209 215 D C 0.814 177.199 176.300 0.142 0.000 1.015 215 D CA -0.043 54.023 54.000 0.110 0.000 0.867 215 D CB 0.072 40.931 40.800 0.100 0.000 0.933 215 D HN 0.032 nan 8.370 nan 0.000 0.520 216 V N 2.432 122.461 119.914 0.191 0.000 2.814 216 V HA -0.012 4.107 4.120 -0.001 0.000 0.307 216 V C -1.989 174.220 176.094 0.191 0.000 1.089 216 V CA -0.926 61.506 62.300 0.219 0.000 1.212 216 V CB 0.725 32.727 31.823 0.298 0.000 0.912 216 V HN -0.026 nan 8.190 nan 0.000 0.497 217 P HA 0.494 nan 4.420 nan 0.000 0.265 217 P C -0.137 177.285 177.300 0.203 0.000 1.193 217 P CA 0.643 63.849 63.100 0.177 0.000 0.765 217 P CB 0.521 32.330 31.700 0.181 0.000 0.823 218 G N 2.145 111.045 108.800 0.167 0.000 2.358 218 G HA2 0.267 4.226 3.960 -0.001 0.000 0.303 218 G HA3 0.267 4.226 3.960 -0.001 0.000 0.303 218 G C -0.622 174.358 174.900 0.134 0.000 1.537 218 G CA -0.693 44.513 45.100 0.177 0.000 0.928 218 G HN 0.538 nan 8.290 nan 0.000 0.656 219 N N -0.808 117.977 118.700 0.142 0.000 2.197 219 N HA 0.372 5.111 4.740 -0.001 0.000 0.228 219 N C 0.329 175.912 175.510 0.122 0.000 1.212 219 N CA -0.036 53.081 53.050 0.111 0.000 0.883 219 N CB 0.939 39.479 38.487 0.088 0.000 1.107 219 N HN 0.712 nan 8.380 nan 0.000 0.519 220 M N 1.204 120.873 119.600 0.115 0.000 2.373 220 M HA 0.359 4.838 4.480 -0.001 0.000 0.290 220 M C -2.147 174.148 176.300 -0.009 0.000 1.143 220 M CA -0.696 54.610 55.300 0.011 0.000 0.949 220 M CB 2.237 34.750 32.600 -0.145 0.000 1.756 220 M HN 0.143 nan 8.290 nan 0.000 0.494 221 I N 0.952 121.498 120.570 -0.041 0.000 2.603 221 I HA 0.622 4.791 4.170 -0.001 0.000 0.300 221 I C -0.923 175.189 176.117 -0.008 0.000 1.017 221 I CA -0.944 60.362 61.300 0.011 0.000 1.098 221 I CB 2.165 40.175 38.000 0.017 0.000 1.279 221 I HN 0.792 nan 8.210 nan 0.000 0.437 222 R N 4.553 125.090 120.500 0.062 0.000 3.171 222 R HA 0.299 4.638 4.340 -0.001 0.000 0.241 222 R C -1.127 175.303 176.300 0.217 0.000 1.421 222 R CA -0.367 55.782 56.100 0.083 0.000 1.444 222 R CB 0.025 30.359 30.300 0.057 0.000 1.247 222 R HN 0.587 nan 8.270 nan 0.000 0.636 223 Y N 0.910 121.216 120.300 0.010 0.000 2.605 223 Y HA 0.050 4.599 4.550 -0.001 0.000 0.336 223 Y C 1.213 177.080 175.900 -0.055 0.000 1.111 223 Y CA -0.295 57.798 58.100 -0.011 0.000 1.422 223 Y CB 0.705 39.130 38.460 -0.058 0.000 1.193 223 Y HN 0.602 nan 8.280 nan 0.000 0.526 224 G N 2.477 111.219 108.800 -0.097 0.000 2.727 224 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.212 224 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.212 224 G C 1.237 175.931 174.900 -0.343 0.000 2.076 224 G CA 0.251 45.241 45.100 -0.184 0.000 0.744 224 G HN 0.600 nan 8.290 nan 0.000 0.775 225 V N -0.157 119.718 119.914 -0.065 0.000 2.370 225 V HA -0.131 3.989 4.120 -0.001 0.000 0.252 225 V C 2.890 178.859 176.094 -0.210 0.000 1.068 225 V CA 2.528 64.808 62.300 -0.033 0.000 1.061 225 V CB -1.409 30.265 31.823 -0.247 0.000 0.656 225 V HN 0.556 nan 8.190 nan 0.000 0.455 226 A N 1.743 124.295 122.820 -0.447 0.000 2.015 226 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 226 A C 2.259 179.506 177.584 -0.562 0.000 1.163 226 A CA 1.996 53.720 52.037 -0.520 0.000 0.646 226 A CB -0.612 17.995 19.000 -0.655 0.000 0.806 226 A HN 0.849 nan 8.150 nan 0.000 0.448 227 M N -2.824 116.287 119.600 -0.815 0.000 2.686 227 M HA 0.063 4.542 4.480 -0.001 0.000 0.246 227 M C 0.536 176.418 176.300 -0.696 0.000 1.096 227 M CA 1.319 56.220 55.300 -0.665 0.000 1.076 227 M CB -0.423 31.762 32.600 -0.692 0.000 1.504 227 M HN 0.300 nan 8.290 nan 0.000 0.524 228 Y N 0.676 120.766 120.300 -0.350 0.000 2.467 228 Y HA 0.493 5.042 4.550 -0.001 0.000 0.250 228 Y C 1.549 177.321 175.900 -0.213 0.000 1.155 228 Y CA -0.059 57.820 58.100 -0.367 0.000 1.249 228 Y CB 0.364 38.511 38.460 -0.521 0.000 1.146 228 Y HN 0.490 nan 8.280 nan 0.000 0.524 229 G N 0.962 109.708 108.800 -0.091 0.000 2.137 229 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.237 229 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.237 229 G C -0.396 174.461 174.900 -0.072 0.000 1.002 229 G CA -0.059 45.004 45.100 -0.061 0.000 0.702 229 G HN 0.260 nan 8.290 nan 0.000 0.515 230 L N 0.358 121.500 121.223 -0.135 0.000 2.333 230 L HA 0.407 4.746 4.340 -0.001 0.000 0.280 230 L C 0.483 177.322 176.870 -0.053 0.000 1.004 230 L CA -1.211 53.511 54.840 -0.197 0.000 0.820 230 L CB 1.579 43.269 42.059 -0.615 0.000 1.247 230 L HN 0.141 nan 8.230 nan 0.000 0.416 231 N N 6.162 124.935 118.700 0.122 0.000 2.394 231 N HA -0.020 4.719 4.740 -0.001 0.000 0.277 231 N C -1.502 174.251 175.510 0.404 0.000 1.346 231 N CA -0.901 52.292 53.050 0.239 0.000 0.910 231 N CB 0.960 39.599 38.487 0.254 0.000 1.201 231 N HN 0.402 nan 8.380 nan 0.000 0.488 232 P HA -0.091 nan 4.420 nan 0.000 0.234 232 P C 0.266 177.872 177.300 0.510 0.000 1.162 232 P CA 0.839 64.230 63.100 0.485 0.000 0.759 232 P CB 0.018 31.958 31.700 0.400 0.000 0.813 233 S N -2.989 112.955 115.700 0.407 0.000 2.846 233 S HA 0.478 4.948 4.470 -0.001 0.000 0.249 233 S C 1.289 175.930 174.600 0.069 0.000 1.028 233 S CA 0.321 58.617 58.200 0.159 0.000 1.043 233 S CB -0.225 62.914 63.200 -0.102 0.000 0.990 233 S HN 0.306 nan 8.310 nan 0.000 0.564 234 G N 3.048 111.908 108.800 0.099 0.000 4.766 234 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.314 234 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.314 234 G C 0.396 175.332 174.900 0.061 0.000 1.427 234 G CA 0.536 45.633 45.100 -0.005 0.000 1.024 234 G HN 0.648 nan 8.290 nan 0.000 0.754 235 N N -0.218 118.493 118.700 0.019 0.000 2.162 235 N HA 0.185 4.924 4.740 -0.001 0.000 0.232 235 N C 1.360 176.856 175.510 -0.022 0.000 1.361 235 N CA 0.203 53.266 53.050 0.022 0.000 0.786 235 N CB 0.369 38.870 38.487 0.023 0.000 1.290 235 N HN 0.419 nan 8.380 nan 0.000 0.505 236 K N 0.026 120.385 120.400 -0.069 0.000 2.116 236 K HA 0.159 4.479 4.320 -0.001 0.000 0.203 236 K C 0.191 176.677 176.600 -0.190 0.000 1.052 236 K CA 0.814 57.022 56.287 -0.131 0.000 0.952 236 K CB 0.610 33.005 32.500 -0.175 0.000 0.729 236 K HN 0.119 nan 8.250 nan 0.000 0.446 237 L N -0.204 120.879 121.223 -0.233 0.000 2.393 237 L HA 0.449 4.789 4.340 -0.001 0.000 0.260 237 L C -1.048 175.878 176.870 0.092 0.000 1.002 237 L CA -1.189 53.492 54.840 -0.265 0.000 0.818 237 L CB 2.009 43.493 42.059 -0.959 0.000 1.369 237 L HN -0.095 nan 8.230 nan 0.000 0.412 238 A N 2.637 125.568 122.820 0.185 0.000 2.320 238 A HA 0.668 4.987 4.320 -0.001 0.000 0.287 238 A C -2.411 175.424 177.584 0.418 0.000 1.181 238 A CA -1.242 50.943 52.037 0.246 0.000 0.831 238 A CB -0.142 18.940 19.000 0.137 0.000 1.102 238 A HN 0.377 nan 8.150 nan 0.000 0.513 239 P HA 0.062 nan 4.420 nan 0.000 0.270 239 P C 0.659 177.898 177.300 -0.101 0.000 1.227 239 P CA 0.117 63.180 63.100 -0.061 0.000 0.788 239 P CB 0.581 32.149 31.700 -0.220 0.000 0.926 240 S N -0.305 115.242 115.700 -0.255 0.000 2.603 240 S HA 0.102 4.572 4.470 -0.001 0.000 0.220 240 S C -0.090 174.566 174.600 0.094 0.000 0.967 240 S CA 0.333 58.493 58.200 -0.066 0.000 0.920 240 S CB -0.876 62.267 63.200 -0.095 0.000 0.773 240 S HN 0.573 nan 8.310 nan 0.000 0.529 241 Y N -2.664 117.602 120.300 -0.057 0.000 2.662 241 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 241 Y C -0.875 175.018 175.900 -0.011 0.000 1.185 241 Y CA -2.086 55.996 58.100 -0.030 0.000 1.074 241 Y CB 0.297 38.734 38.460 -0.039 0.000 1.330 241 Y HN -0.149 nan 8.280 nan 0.000 0.458 242 A N 3.752 126.652 122.820 0.134 0.000 2.513 242 A HA 0.396 4.715 4.320 -0.001 0.000 0.274 242 A C -0.515 177.084 177.584 0.026 0.000 1.115 242 A CA 0.005 52.074 52.037 0.053 0.000 0.792 242 A CB -0.911 18.145 19.000 0.093 0.000 1.053 242 A HN 0.674 nan 8.150 nan 0.000 0.515 243 L N 2.937 124.091 121.223 -0.115 0.000 2.312 243 L HA 0.375 4.715 4.340 -0.001 0.000 0.281 243 L C 0.727 177.591 176.870 -0.010 0.000 1.070 243 L CA -0.269 54.509 54.840 -0.104 0.000 0.805 243 L CB 1.257 43.205 42.059 -0.184 0.000 1.174 243 L HN 0.730 nan 8.230 nan 0.000 0.434 244 K N 5.247 125.660 120.400 0.021 0.000 2.425 244 K HA 0.414 4.733 4.320 -0.001 0.000 0.259 244 K C -2.547 174.075 176.600 0.037 0.000 0.978 244 K CA -1.787 54.521 56.287 0.035 0.000 0.883 244 K CB 1.557 34.086 32.500 0.048 0.000 1.110 244 K HN 0.154 nan 8.250 nan 0.000 0.436 245 P HA -0.088 nan 4.420 nan 0.000 0.261 245 P C -0.546 176.819 177.300 0.109 0.000 1.173 245 P CA 0.331 63.478 63.100 0.078 0.000 0.760 245 P CB 1.113 32.864 31.700 0.086 0.000 0.783 246 A N 4.477 127.393 122.820 0.160 0.000 2.140 246 A HA 0.091 4.411 4.320 -0.001 0.000 0.209 246 A C 0.663 178.430 177.584 0.306 0.000 1.181 246 A CA 0.458 52.618 52.037 0.203 0.000 0.824 246 A CB -0.114 18.985 19.000 0.165 0.000 0.879 246 A HN 0.471 nan 8.150 nan 0.000 0.480 247 L N 0.507 121.949 121.223 0.366 0.000 2.375 247 L HA 0.598 4.937 4.340 -0.001 0.000 0.271 247 L C -0.104 176.842 176.870 0.126 0.000 1.107 247 L CA 0.051 55.018 54.840 0.211 0.000 0.806 247 L CB 0.993 43.137 42.059 0.140 0.000 1.146 247 L HN 0.412 nan 8.230 nan 0.000 0.447 248 R N 3.384 123.919 120.500 0.058 0.000 2.561 248 R HA 0.584 4.923 4.340 -0.001 0.000 0.266 248 R C -2.076 174.212 176.300 -0.020 0.000 1.091 248 R CA -0.712 55.419 56.100 0.051 0.000 0.927 248 R CB 1.880 32.227 30.300 0.078 0.000 1.240 248 R HN 0.496 nan 8.270 nan 0.000 0.449 249 L N 2.981 124.178 121.223 -0.043 0.000 2.406 249 L HA 0.652 4.992 4.340 -0.001 0.000 0.272 249 L C -1.156 175.643 176.870 -0.117 0.000 0.980 249 L CA 0.102 54.845 54.840 -0.160 0.000 0.831 249 L CB 2.138 44.014 42.059 -0.305 0.000 1.253 249 L HN 0.834 nan 8.230 nan 0.000 0.406 250 T N 0.828 115.318 114.554 -0.105 0.000 2.864 250 T HA 0.924 5.273 4.350 -0.001 0.000 0.289 250 T C -0.425 174.188 174.700 -0.146 0.000 1.082 250 T CA -0.411 61.635 62.100 -0.091 0.000 1.009 250 T CB 1.813 70.685 68.868 0.006 0.000 1.234 250 T HN 0.704 nan 8.240 nan 0.000 0.526 251 S N -0.698 114.925 115.700 -0.129 0.000 2.815 251 S HA 0.650 5.120 4.470 -0.001 0.000 0.296 251 S C -2.208 172.337 174.600 -0.091 0.000 1.224 251 S CA -0.383 57.736 58.200 -0.134 0.000 0.938 251 S CB 0.968 64.050 63.200 -0.197 0.000 1.285 251 S HN 1.245 nan 8.310 nan 0.000 0.549 252 E N 0.565 120.716 120.200 -0.082 0.000 2.388 252 E HA 0.414 4.763 4.350 -0.001 0.000 0.280 252 E C -1.528 175.046 176.600 -0.042 0.000 1.019 252 E CA -0.898 55.469 56.400 -0.055 0.000 0.806 252 E CB 0.480 30.157 29.700 -0.039 0.000 1.246 252 E HN 0.522 nan 8.360 nan 0.000 0.443 253 L N 3.016 124.221 121.223 -0.030 0.000 2.534 253 L HA 0.110 4.449 4.340 -0.001 0.000 0.271 253 L C 1.144 178.020 176.870 0.009 0.000 1.178 253 L CA 0.261 55.095 54.840 -0.010 0.000 0.907 253 L CB -0.005 42.045 42.059 -0.014 0.000 1.164 253 L HN 0.639 nan 8.230 nan 0.000 0.482 254 I N -0.651 119.939 120.570 0.034 0.000 4.181 254 I HA 0.245 4.414 4.170 -0.001 0.000 0.331 254 I C 0.486 176.680 176.117 0.129 0.000 1.312 254 I CA -0.061 61.269 61.300 0.051 0.000 1.146 254 I CB 0.320 38.335 38.000 0.024 0.000 1.074 254 I HN 0.562 nan 8.210 nan 0.000 0.402 255 H N 1.006 120.078 119.070 0.002 0.000 3.029 255 H HA 0.664 5.220 4.556 -0.001 0.000 0.358 255 H C -1.964 173.386 175.328 0.037 0.000 1.129 255 H CA -0.596 55.463 56.048 0.018 0.000 1.230 255 H CB 2.930 32.702 29.762 0.016 0.000 1.827 255 H HN -0.042 nan 8.280 nan 0.000 0.530 256 V N 5.265 125.042 119.914 -0.229 0.000 2.733 256 V HA 0.356 4.475 4.120 -0.001 0.000 0.306 256 V C -0.789 175.198 176.094 -0.178 0.000 1.084 256 V CA -0.756 61.450 62.300 -0.157 0.000 0.905 256 V CB 1.973 33.776 31.823 -0.032 0.000 1.010 256 V HN 0.789 nan 8.190 nan 0.000 0.424 257 K N 3.232 123.612 120.400 -0.033 0.000 2.548 257 K HA 0.764 5.084 4.320 -0.001 0.000 0.282 257 K C -1.262 175.384 176.600 0.077 0.000 1.006 257 K CA -1.185 55.117 56.287 0.024 0.000 0.892 257 K CB 2.854 35.261 32.500 -0.155 0.000 1.499 257 K HN 0.452 nan 8.250 nan 0.000 0.433 258 R N 1.425 121.780 120.500 -0.242 0.000 2.562 258 R HA 0.507 4.846 4.340 -0.001 0.000 0.298 258 R C -1.224 174.855 176.300 -0.368 0.000 0.961 258 R CA -0.701 54.966 56.100 -0.722 0.000 0.881 258 R CB 1.144 30.613 30.300 -1.385 0.000 1.159 258 R HN 0.657 nan 8.270 nan 0.000 0.450 259 L N 2.160 123.203 121.223 -0.300 0.000 2.333 259 L HA 0.645 4.984 4.340 -0.001 0.000 0.269 259 L C -0.150 176.615 176.870 -0.174 0.000 1.010 259 L CA -1.032 53.707 54.840 -0.169 0.000 0.818 259 L CB 2.050 44.060 42.059 -0.082 0.000 1.306 259 L HN 0.696 nan 8.230 nan 0.000 0.430 260 A N 1.524 124.269 122.820 -0.124 0.000 2.304 260 A HA 0.740 5.059 4.320 -0.001 0.000 0.301 260 A C 0.227 177.761 177.584 -0.085 0.000 1.132 260 A CA -0.289 51.684 52.037 -0.108 0.000 0.819 260 A CB 0.932 19.881 19.000 -0.086 0.000 1.094 260 A HN 0.816 nan 8.150 nan 0.000 0.492 261 A N 0.559 123.332 122.820 -0.079 0.000 2.624 261 A HA 0.413 4.732 4.320 -0.001 0.000 0.231 261 A C 1.570 179.112 177.584 -0.070 0.000 1.034 261 A CA 1.180 53.174 52.037 -0.071 0.000 0.754 261 A CB -0.773 18.190 19.000 -0.061 0.000 0.953 261 A HN 2.817 nan 8.150 nan 0.000 0.509 262 G N 1.008 109.758 108.800 -0.084 0.000 2.132 262 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.228 262 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.228 262 G C -0.169 174.688 174.900 -0.072 0.000 1.000 262 G CA 0.316 45.367 45.100 -0.081 0.000 0.693 262 G HN 0.862 nan 8.290 nan 0.000 0.515 263 E N 0.285 120.442 120.200 -0.071 0.000 2.179 263 E HA 0.562 4.911 4.350 -0.001 0.000 0.275 263 E C 0.754 177.333 176.600 -0.035 0.000 0.945 263 E CA 0.116 56.489 56.400 -0.044 0.000 0.792 263 E CB 1.545 31.227 29.700 -0.029 0.000 1.125 263 E HN 0.434 nan 8.360 nan 0.000 0.397 264 G N 2.327 111.117 108.800 -0.016 0.000 2.444 264 G HA2 0.558 4.517 3.960 -0.001 0.000 0.268 264 G HA3 0.558 4.517 3.960 -0.001 0.000 0.268 264 G C -0.168 174.768 174.900 0.060 0.000 1.203 264 G CA -0.355 44.752 45.100 0.012 0.000 0.835 264 G HN 0.397 nan 8.290 nan 0.000 0.543 265 I N 0.623 121.272 120.570 0.131 0.000 2.647 265 I HA 0.618 4.788 4.170 -0.001 0.000 0.295 265 I C 0.678 176.839 176.117 0.073 0.000 1.078 265 I CA -0.372 60.996 61.300 0.114 0.000 1.048 265 I CB 2.030 40.142 38.000 0.185 0.000 1.239 265 I HN 1.015 nan 8.210 nan 0.000 0.421 266 G N 3.178 111.966 108.800 -0.020 0.000 2.880 266 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.617 266 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.617 266 G C -0.753 174.104 174.900 -0.072 0.000 1.493 266 G CA -0.720 44.338 45.100 -0.070 0.000 0.916 266 G HN 0.494 nan 8.290 nan 0.000 0.553 267 Y N 0.793 121.133 120.300 0.066 0.000 2.805 267 Y HA 0.244 4.793 4.550 -0.002 0.000 0.337 267 Y C 2.184 178.113 175.900 0.048 0.000 1.252 267 Y CA 2.140 60.274 58.100 0.055 0.000 1.515 267 Y CB 0.452 38.949 38.460 0.061 0.000 1.305 267 Y HN 2.097 nan 8.280 nan 0.000 0.600 268 G N 0.981 109.906 108.800 0.208 0.000 2.377 268 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.250 268 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.250 268 G C 0.603 175.551 174.900 0.081 0.000 1.039 268 G CA 0.718 45.892 45.100 0.123 0.000 0.625 268 G HN 0.915 nan 8.290 nan 0.000 0.526 269 E N -0.620 119.627 120.200 0.078 0.000 2.645 269 E HA -0.232 4.118 4.350 -0.001 0.000 0.282 269 E C 1.128 177.768 176.600 0.066 0.000 1.013 269 E CA 1.678 58.112 56.400 0.057 0.000 0.842 269 E CB -1.766 27.953 29.700 0.032 0.000 1.396 269 E HN 1.321 nan 8.360 nan 0.000 0.404 270 T N -1.510 113.102 114.554 0.097 0.000 3.163 270 T HA 0.029 4.378 4.350 -0.001 0.000 0.260 270 T C 0.113 174.912 174.700 0.164 0.000 1.156 270 T CA 0.857 63.019 62.100 0.103 0.000 1.072 270 T CB -0.150 68.777 68.868 0.099 0.000 0.937 270 T HN 0.376 nan 8.240 nan 0.000 0.528 271 Y N 0.881 121.191 120.300 0.017 0.000 2.470 271 Y HA 0.529 5.077 4.550 -0.002 0.000 0.341 271 Y C -1.525 174.378 175.900 0.005 0.000 1.021 271 Y CA -1.634 56.474 58.100 0.013 0.000 1.025 271 Y CB 2.166 40.638 38.460 0.021 0.000 1.266 271 Y HN 0.185 nan 8.280 nan 0.000 0.448 272 V N 2.027 121.454 119.914 -0.811 0.000 2.760 272 V HA 0.573 4.693 4.120 -0.001 0.000 0.309 272 V C -0.372 175.264 176.094 -0.764 0.000 1.077 272 V CA -0.381 61.593 62.300 -0.544 0.000 0.910 272 V CB 1.201 32.864 31.823 -0.266 0.000 1.008 272 V HN 0.986 nan 8.190 nan 0.000 0.424 273 T N -0.024 114.299 114.554 -0.385 0.000 2.871 273 T HA 0.113 4.462 4.350 -0.001 0.000 0.296 273 T C 0.700 175.286 174.700 -0.190 0.000 0.998 273 T CA 0.863 62.842 62.100 -0.201 0.000 1.162 273 T CB 0.843 69.674 68.868 -0.060 0.000 0.947 273 T HN 1.070 nan 8.240 nan 0.000 0.536 274 E N 2.557 122.669 120.200 -0.147 0.000 2.358 274 E HA 0.277 4.627 4.350 -0.001 0.000 0.195 274 E C 0.587 177.150 176.600 -0.062 0.000 1.010 274 E CA 0.863 57.204 56.400 -0.099 0.000 0.856 274 E CB -0.067 29.599 29.700 -0.057 0.000 0.795 274 E HN 0.973 nan 8.360 nan 0.000 0.504 275 A N -0.620 122.169 122.820 -0.051 0.000 2.573 275 A HA 0.343 4.662 4.320 -0.001 0.000 0.310 275 A C -1.264 176.285 177.584 -0.057 0.000 1.142 275 A CA -0.427 51.582 52.037 -0.046 0.000 0.620 275 A CB 0.225 19.208 19.000 -0.029 0.000 1.382 275 A HN 0.103 nan 8.150 nan 0.000 0.545 276 E N 0.642 120.798 120.200 -0.073 0.000 2.344 276 E HA 0.419 4.769 4.350 -0.001 0.000 0.270 276 E C -0.426 176.093 176.600 -0.135 0.000 1.021 276 E CA 0.266 56.591 56.400 -0.125 0.000 0.887 276 E CB 0.307 29.922 29.700 -0.142 0.000 0.997 276 E HN 0.563 nan 8.360 nan 0.000 0.429 277 E N 3.141 123.223 120.200 -0.196 0.000 2.423 277 E HA 0.220 4.570 4.350 -0.001 0.000 0.280 277 E C -1.494 174.961 176.600 -0.242 0.000 1.030 277 E CA -1.016 55.292 56.400 -0.153 0.000 0.812 277 E CB 0.352 30.062 29.700 0.016 0.000 1.313 277 E HN 0.358 nan 8.360 nan 0.000 0.456 278 W N 1.587 122.889 121.300 0.003 0.000 2.338 278 W HA 0.429 5.088 4.660 -0.002 0.000 0.307 278 W C -0.316 176.190 176.519 -0.021 0.000 1.167 278 W CA -0.590 56.745 57.345 -0.017 0.000 1.208 278 W CB 0.903 30.349 29.460 -0.022 0.000 1.228 278 W HN 0.284 nan 8.180 nan 0.000 0.499 279 I N 3.572 124.253 120.570 0.184 0.000 2.404 279 I HA 0.489 4.658 4.170 -0.001 0.000 0.293 279 I C 0.614 176.763 176.117 0.054 0.000 0.992 279 I CA -0.631 60.721 61.300 0.087 0.000 1.149 279 I CB 0.916 38.939 38.000 0.039 0.000 1.315 279 I HN 0.531 nan 8.210 nan 0.000 0.446 280 G N 3.873 112.697 108.800 0.040 0.000 2.432 280 G HA2 0.659 4.619 3.960 -0.001 0.000 0.331 280 G HA3 0.659 4.619 3.960 -0.001 0.000 0.331 280 G C -0.914 174.006 174.900 0.032 0.000 1.170 280 G CA -0.260 44.853 45.100 0.021 0.000 0.943 280 G HN 0.481 nan 8.290 nan 0.000 0.483 281 T N 0.571 115.158 114.554 0.054 0.000 2.812 281 T HA 0.501 4.850 4.350 -0.001 0.000 0.282 281 T C -0.410 174.311 174.700 0.034 0.000 0.990 281 T CA -0.282 61.859 62.100 0.069 0.000 0.960 281 T CB 1.656 70.609 68.868 0.142 0.000 0.948 281 T HN 0.340 nan 8.240 nan 0.000 0.438 282 V N 5.869 125.784 119.914 0.001 0.000 2.417 282 V HA 0.388 4.507 4.120 -0.001 0.000 0.291 282 V C -1.901 174.155 176.094 -0.063 0.000 1.024 282 V CA -2.236 60.035 62.300 -0.047 0.000 0.861 282 V CB 1.810 33.578 31.823 -0.092 0.000 0.985 282 V HN 0.677 nan 8.190 nan 0.000 0.436 283 P HA 0.210 nan 4.420 nan 0.000 0.238 283 P C -0.450 176.781 177.300 -0.115 0.000 1.714 283 P CA 0.560 63.614 63.100 -0.077 0.000 0.908 283 P CB 0.228 31.891 31.700 -0.063 0.000 1.893 284 I N -0.340 120.149 120.570 -0.134 0.000 2.571 284 I HA 0.673 4.843 4.170 -0.001 0.000 0.289 284 I C -0.694 175.379 176.117 -0.073 0.000 1.115 284 I CA -0.645 60.556 61.300 -0.164 0.000 1.045 284 I CB 2.261 40.059 38.000 -0.338 0.000 1.238 284 I HN 0.085 nan 8.210 nan 0.000 0.424 285 G N 4.258 113.055 108.800 -0.005 0.000 3.086 285 G HA2 0.242 4.202 3.960 -0.001 0.000 0.282 285 G HA3 0.242 4.202 3.960 -0.001 0.000 0.282 285 G C -0.411 174.585 174.900 0.161 0.000 1.343 285 G CA -0.321 44.813 45.100 0.056 0.000 0.895 285 G HN 0.688 nan 8.290 nan 0.000 0.557 286 Y N -1.359 119.044 120.300 0.172 0.000 2.639 286 Y HA 0.339 4.888 4.550 -0.001 0.000 0.297 286 Y C 2.244 178.204 175.900 0.099 0.000 1.151 286 Y CA 0.795 58.977 58.100 0.137 0.000 1.335 286 Y CB -0.617 37.892 38.460 0.081 0.000 0.994 286 Y HN 0.332 nan 8.280 nan 0.000 0.548 287 A N 0.241 123.096 122.820 0.058 0.000 2.123 287 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 287 A C 1.462 179.094 177.584 0.080 0.000 1.152 287 A CA 1.140 53.217 52.037 0.067 0.000 0.728 287 A CB -0.349 18.620 19.000 -0.051 0.000 0.814 287 A HN 0.411 nan 8.150 nan 0.000 0.464 288 D N -1.281 119.179 120.400 0.101 0.000 2.346 288 D HA 0.230 4.869 4.640 -0.001 0.000 0.206 288 D C 1.329 177.773 176.300 0.241 0.000 1.001 288 D CA 1.270 55.336 54.000 0.109 0.000 0.871 288 D CB 0.375 41.208 40.800 0.055 0.000 0.943 288 D HN 0.551 nan 8.370 nan 0.000 0.518 289 G N 0.225 109.193 108.800 0.281 0.000 2.143 289 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.175 289 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.175 289 G C -0.202 174.923 174.900 0.375 0.000 1.004 289 G CA -0.317 44.956 45.100 0.287 0.000 0.671 289 G HN 0.300 nan 8.290 nan 0.000 0.512 290 W N 3.582 124.988 121.300 0.177 0.000 1.828 290 W HA 0.552 5.212 4.660 0.001 0.000 0.369 290 W C 0.414 177.019 176.519 0.144 0.000 0.764 290 W CA -0.816 56.616 57.345 0.146 0.000 1.660 290 W CB -0.291 29.235 29.460 0.110 0.000 1.843 290 W HN 0.046 nan 8.180 nan 0.000 0.286 291 L N 4.004 125.237 121.223 0.018 0.000 2.573 291 L HA -0.122 4.217 4.340 -0.001 0.000 0.290 291 L C 1.876 178.724 176.870 -0.037 0.000 1.247 291 L CA 0.521 55.364 54.840 0.006 0.000 0.876 291 L CB 0.271 42.295 42.059 -0.058 0.000 1.123 291 L HN 0.379 nan 8.230 nan 0.000 0.505 292 R N 0.769 121.270 120.500 0.003 0.000 2.185 292 R HA -0.204 4.136 4.340 -0.001 0.000 0.247 292 R C 1.291 177.512 176.300 -0.131 0.000 1.159 292 R CA 1.512 57.586 56.100 -0.043 0.000 0.988 292 R CB -0.362 29.841 30.300 -0.163 0.000 0.871 292 R HN 0.570 nan 8.270 nan 0.000 0.458 293 H N -0.277 118.717 119.070 -0.127 0.000 2.556 293 H HA 0.081 4.635 4.556 -0.002 0.000 0.273 293 H C 1.084 176.311 175.328 -0.168 0.000 1.030 293 H CA 0.371 56.345 56.048 -0.123 0.000 1.156 293 H CB 0.066 29.752 29.762 -0.127 0.000 1.326 293 H HN 0.100 nan 8.280 nan 0.000 0.609 294 L N 0.003 121.123 121.223 -0.171 0.000 2.592 294 L HA 0.054 4.394 4.340 -0.001 0.000 0.227 294 L C 0.585 177.430 176.870 -0.041 0.000 1.127 294 L CA 0.082 54.746 54.840 -0.293 0.000 0.884 294 L CB -0.012 41.555 42.059 -0.819 0.000 1.065 294 L HN 0.314 nan 8.230 nan 0.000 0.457 295 Q N -0.179 119.619 119.800 -0.003 0.000 2.386 295 Q HA 0.087 4.426 4.340 -0.001 0.000 0.282 295 Q C 1.334 177.387 176.000 0.088 0.000 1.050 295 Q CA 1.014 56.848 55.803 0.052 0.000 0.918 295 Q CB 0.453 29.201 28.738 0.017 0.000 1.266 295 Q HN 0.395 nan 8.270 nan 0.000 0.423 296 G N 1.684 110.537 108.800 0.088 0.000 2.304 296 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.252 296 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.252 296 G C -0.103 174.871 174.900 0.123 0.000 1.014 296 G CA 0.128 45.279 45.100 0.084 0.000 0.619 296 G HN 0.568 nan 8.290 nan 0.000 0.525 297 F N 3.305 123.266 119.950 0.018 0.000 2.450 297 F HA 0.525 5.050 4.527 -0.002 0.000 0.339 297 F C 1.164 177.015 175.800 0.085 0.000 1.146 297 F CA 0.718 58.740 58.000 0.036 0.000 1.267 297 F CB 1.036 40.034 39.000 -0.003 0.000 1.178 297 F HN 0.280 nan 8.300 nan 0.000 0.585 298 T N 4.067 118.419 114.554 -0.337 0.000 2.797 298 T HA 0.640 4.990 4.350 -0.001 0.000 0.279 298 T C -0.315 174.349 174.700 -0.060 0.000 0.991 298 T CA -0.646 61.374 62.100 -0.133 0.000 0.979 298 T CB 0.862 69.632 68.868 -0.163 0.000 0.943 298 T HN 0.631 nan 8.240 nan 0.000 0.444 299 V N 1.507 121.483 119.914 0.104 0.000 3.406 299 V HA 0.765 4.885 4.120 -0.001 0.000 0.305 299 V C -0.439 175.682 176.094 0.045 0.000 1.136 299 V CA -1.419 60.962 62.300 0.135 0.000 1.011 299 V CB 0.781 32.695 31.823 0.152 0.000 1.221 299 V HN 0.917 nan 8.190 nan 0.000 0.454 300 L N 1.064 122.308 121.223 0.034 0.000 2.333 300 L HA 0.719 5.058 4.340 -0.001 0.000 0.280 300 L C -1.064 175.800 176.870 -0.009 0.000 1.004 300 L CA -0.652 54.192 54.840 0.007 0.000 0.820 300 L CB 1.847 43.911 42.059 0.009 0.000 1.247 300 L HN 0.504 nan 8.230 nan 0.000 0.416 301 V N 2.687 122.593 119.914 -0.014 0.000 2.443 301 V HA 0.325 4.444 4.120 -0.001 0.000 0.293 301 V C -0.081 175.997 176.094 -0.027 0.000 1.021 301 V CA -0.849 61.436 62.300 -0.024 0.000 0.848 301 V CB 1.442 33.250 31.823 -0.025 0.000 0.998 301 V HN 0.867 nan 8.190 nan 0.000 0.424 302 N N 3.687 122.369 118.700 -0.030 0.000 2.716 302 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 302 N C 1.270 176.765 175.510 -0.024 0.000 1.033 302 N CA 1.531 54.563 53.050 -0.030 0.000 0.727 302 N CB -0.977 37.488 38.487 -0.037 0.000 0.950 302 N HN 1.641 nan 8.380 nan 0.000 0.541 303 G N -1.647 107.141 108.800 -0.020 0.000 2.166 303 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 303 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 303 G C -0.000 174.892 174.900 -0.014 0.000 0.986 303 G CA 0.980 46.071 45.100 -0.015 0.000 0.683 303 G HN 0.445 nan 8.290 nan 0.000 0.527 304 K N 0.279 120.670 120.400 -0.015 0.000 2.207 304 K HA 0.453 4.772 4.320 -0.001 0.000 0.255 304 K C 0.596 177.188 176.600 -0.013 0.000 0.941 304 K CA -0.849 55.429 56.287 -0.014 0.000 0.825 304 K CB 1.409 33.900 32.500 -0.014 0.000 1.119 304 K HN 0.282 nan 8.250 nan 0.000 0.430 305 R N 0.737 121.227 120.500 -0.016 0.000 2.490 305 R HA 0.309 4.648 4.340 -0.001 0.000 0.280 305 R C -0.395 175.898 176.300 -0.013 0.000 1.077 305 R CA -0.338 55.748 56.100 -0.024 0.000 1.065 305 R CB 0.443 30.717 30.300 -0.043 0.000 1.003 305 R HN 0.516 nan 8.270 nan 0.000 0.470 306 C N 1.812 121.108 119.300 -0.006 0.000 2.397 306 C HA 0.228 4.688 4.460 -0.001 0.000 0.325 306 C C 0.270 175.270 174.990 0.016 0.000 1.201 306 C CA -0.869 58.154 59.018 0.009 0.000 1.377 306 C CB 1.166 28.917 27.740 0.017 0.000 2.038 306 C HN 0.780 nan 8.230 nan 0.000 0.457 307 E N 2.687 122.890 120.200 0.006 0.000 2.338 307 E HA 0.330 4.680 4.350 -0.001 0.000 0.272 307 E C -0.646 175.959 176.600 0.007 0.000 1.029 307 E CA -0.250 56.153 56.400 0.005 0.000 0.872 307 E CB 0.627 30.319 29.700 -0.012 0.000 1.015 307 E HN 0.628 nan 8.360 nan 0.000 0.417 308 I N 5.766 126.373 120.570 0.061 0.000 2.436 308 I HA 0.040 4.209 4.170 -0.001 0.000 0.289 308 I C 0.123 176.210 176.117 -0.050 0.000 1.083 308 I CA -0.381 60.961 61.300 0.069 0.000 1.372 308 I CB 0.559 38.679 38.000 0.201 0.000 1.408 308 I HN 0.318 nan 8.210 nan 0.000 0.516 309 V N 3.586 123.397 119.914 -0.172 0.000 2.769 309 V HA 1.022 5.141 4.120 -0.001 0.000 0.312 309 V C 0.358 176.307 176.094 -0.243 0.000 1.058 309 V CA -0.166 61.877 62.300 -0.429 0.000 0.952 309 V CB 1.041 32.221 31.823 -1.072 0.000 1.019 309 V HN 1.040 nan 8.190 nan 0.000 0.445 310 G N 2.498 111.212 108.800 -0.144 0.000 2.829 310 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.628 310 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.628 310 G C -0.340 174.599 174.900 0.065 0.000 1.412 310 G CA -0.432 44.693 45.100 0.041 0.000 0.864 310 G HN 1.044 nan 8.290 nan 0.000 0.544 311 R N -0.909 119.659 120.500 0.114 0.000 2.594 311 R HA 0.377 4.717 4.340 -0.001 0.000 0.272 311 R C 0.636 177.050 176.300 0.191 0.000 1.074 311 R CA -0.520 55.669 56.100 0.149 0.000 1.105 311 R CB 0.943 31.371 30.300 0.214 0.000 1.008 311 R HN 0.500 nan 8.270 nan 0.000 0.472 312 V N 3.479 123.517 119.914 0.207 0.000 2.555 312 V HA 0.018 4.137 4.120 -0.001 0.000 0.286 312 V C 0.727 177.038 176.094 0.361 0.000 1.044 312 V CA -0.176 62.288 62.300 0.273 0.000 1.026 312 V CB 0.809 32.808 31.823 0.293 0.000 0.981 312 V HN 0.777 nan 8.190 nan 0.000 0.480 313 C N 5.008 124.460 119.300 0.254 0.000 2.347 313 C HA 0.246 4.706 4.460 -0.001 0.000 0.366 313 C C 2.010 176.812 174.990 -0.313 0.000 1.241 313 C CA -0.409 58.718 59.018 0.182 0.000 2.360 313 C CB 1.062 28.907 27.740 0.175 0.000 2.290 313 C HN 1.052 nan 8.230 nan 0.000 0.587 314 M N 1.089 120.250 119.600 -0.732 0.000 2.073 314 M HA -0.187 4.292 4.480 -0.001 0.000 0.258 314 M C 1.104 177.073 176.300 -0.551 0.000 1.070 314 M CA 2.079 56.609 55.300 -1.283 0.000 1.103 314 M CB -0.173 32.068 32.600 -0.599 0.000 1.321 314 M HN 0.700 nan 8.290 nan 0.000 0.405 315 D N -0.125 120.123 120.400 -0.254 0.000 2.398 315 D HA 0.082 4.722 4.640 -0.001 0.000 0.210 315 D C 0.092 176.346 176.300 -0.076 0.000 1.094 315 D CA 0.254 54.174 54.000 -0.133 0.000 0.839 315 D CB 0.551 41.298 40.800 -0.089 0.000 0.963 315 D HN 0.561 nan 8.370 nan 0.000 0.506 316 Q N -0.017 119.757 119.800 -0.043 0.000 2.804 316 Q HA 0.408 4.747 4.340 -0.001 0.000 0.302 316 Q C -1.154 174.877 176.000 0.052 0.000 0.885 316 Q CA -0.866 54.933 55.803 -0.007 0.000 0.759 316 Q CB 1.875 30.609 28.738 -0.007 0.000 1.465 316 Q HN 0.123 nan 8.270 nan 0.000 0.432 317 C N -0.572 118.763 119.300 0.057 0.000 3.170 317 C HA 0.879 5.338 4.460 -0.001 0.000 0.319 317 C C -0.447 174.583 174.990 0.067 0.000 1.260 317 C CA -0.915 58.164 59.018 0.101 0.000 1.374 317 C CB 1.517 29.375 27.740 0.197 0.000 1.739 317 C HN 0.856 nan 8.230 nan 0.000 0.479 318 M N 3.584 123.218 119.600 0.057 0.000 2.404 318 M HA 0.733 5.212 4.480 -0.001 0.000 0.338 318 M C -0.403 175.902 176.300 0.009 0.000 1.150 318 M CA -0.829 54.490 55.300 0.031 0.000 1.016 318 M CB 0.889 33.501 32.600 0.020 0.000 1.672 318 M HN 0.949 nan 8.290 nan 0.000 0.448 319 I N -0.085 120.491 120.570 0.010 0.000 2.846 319 I HA 0.654 4.823 4.170 -0.001 0.000 0.307 319 I C -0.306 175.809 176.117 -0.004 0.000 1.053 319 I CA -1.016 60.285 61.300 0.001 0.000 1.050 319 I CB 2.431 40.450 38.000 0.031 0.000 1.239 319 I HN 0.864 nan 8.210 nan 0.000 0.439 320 R N 5.564 126.056 120.500 -0.014 0.000 2.205 320 R HA 0.477 4.816 4.340 -0.001 0.000 0.342 320 R C -1.621 174.710 176.300 0.053 0.000 1.058 320 R CA -0.511 55.602 56.100 0.022 0.000 0.904 320 R CB 0.438 30.741 30.300 0.005 0.000 1.089 320 R HN 0.790 nan 8.270 nan 0.000 0.471 321 L N 3.853 125.130 121.223 0.089 0.000 2.319 321 L HA 0.295 4.635 4.340 -0.001 0.000 0.280 321 L C 0.709 177.646 176.870 0.111 0.000 1.099 321 L CA -0.459 54.428 54.840 0.078 0.000 0.828 321 L CB 1.546 43.647 42.059 0.069 0.000 1.150 321 L HN 0.695 nan 8.230 nan 0.000 0.442 322 A N 4.171 127.029 122.820 0.063 0.000 3.215 322 A HA 0.472 4.791 4.320 -0.001 0.000 0.269 322 A C 0.154 177.762 177.584 0.040 0.000 1.517 322 A CA 0.010 52.089 52.037 0.071 0.000 1.221 322 A CB -0.193 18.834 19.000 0.045 0.000 1.160 322 A HN 0.922 nan 8.150 nan 0.000 0.620 323 E N -0.656 119.560 120.200 0.027 0.000 1.513 323 E HA 0.307 4.656 4.350 -0.001 0.000 0.186 323 E C -1.691 174.687 176.600 -0.371 0.000 1.981 323 E CA -0.440 55.903 56.400 -0.096 0.000 1.180 323 E CB 0.505 30.138 29.700 -0.112 0.000 1.421 323 E HN 0.280 nan 8.360 nan 0.000 0.699 324 E N 1.160 121.068 120.200 -0.487 0.000 2.274 324 E HA 0.500 4.850 4.350 -0.001 0.000 0.269 324 E C -1.809 174.479 176.600 -0.520 0.000 0.891 324 E CA -0.670 55.205 56.400 -0.875 0.000 0.784 324 E CB 1.810 30.983 29.700 -0.878 0.000 1.225 324 E HN 0.480 nan 8.360 nan 0.000 0.412 325 V N 2.274 121.896 119.914 -0.487 0.000 2.971 325 V HA 0.822 4.941 4.120 -0.001 0.000 0.309 325 V C -2.551 173.411 176.094 -0.220 0.000 1.130 325 V CA -1.800 60.337 62.300 -0.270 0.000 0.964 325 V CB 1.555 33.270 31.823 -0.181 0.000 1.029 325 V HN 0.704 nan 8.190 nan 0.000 0.427 326 P HA 0.406 nan 4.420 nan 0.000 0.297 326 P C -0.275 176.989 177.300 -0.061 0.000 1.303 326 P CA -0.386 62.658 63.100 -0.092 0.000 0.753 326 P CB 1.057 32.716 31.700 -0.069 0.000 1.281 327 V N -0.965 118.933 119.914 -0.027 0.000 2.834 327 V HA 0.446 4.565 4.120 -0.001 0.000 0.301 327 V C 1.545 177.630 176.094 -0.015 0.000 1.066 327 V CA 1.427 63.722 62.300 -0.008 0.000 1.052 327 V CB 0.019 31.854 31.823 0.021 0.000 1.021 327 V HN 1.085 nan 8.190 nan 0.000 0.480 328 G N 4.359 113.150 108.800 -0.014 0.000 2.259 328 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 328 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 328 G C -1.889 172.996 174.900 -0.026 0.000 1.001 328 G CA -0.314 44.776 45.100 -0.018 0.000 0.627 328 G HN 0.655 nan 8.290 nan 0.000 0.501 329 P HA 0.441 nan 4.420 nan 0.000 0.267 329 P C 0.467 177.744 177.300 -0.038 0.000 1.200 329 P CA -0.235 62.842 63.100 -0.038 0.000 0.772 329 P CB 1.016 32.688 31.700 -0.046 0.000 0.855 330 V N 3.702 123.593 119.914 -0.039 0.000 2.572 330 V HA 0.020 4.140 4.120 -0.001 0.000 0.291 330 V C 0.478 176.544 176.094 -0.047 0.000 1.039 330 V CA 0.071 62.346 62.300 -0.043 0.000 1.055 330 V CB 0.905 32.701 31.823 -0.045 0.000 0.969 330 V HN 0.222 nan 8.190 nan 0.000 0.482 331 V N 4.781 124.660 119.914 -0.058 0.000 2.350 331 V HA 0.275 4.394 4.120 -0.001 0.000 0.276 331 V C 0.415 176.464 176.094 -0.075 0.000 1.028 331 V CA -0.281 61.980 62.300 -0.066 0.000 0.860 331 V CB 1.653 33.424 31.823 -0.087 0.000 0.990 331 V HN 0.978 nan 8.190 nan 0.000 0.453 332 T N 7.194 121.720 114.554 -0.047 0.000 2.762 332 T HA 0.378 4.727 4.350 -0.001 0.000 0.303 332 T C 0.798 175.497 174.700 -0.002 0.000 0.977 332 T CA -0.240 61.841 62.100 -0.032 0.000 0.961 332 T CB 1.122 69.983 68.868 -0.012 0.000 0.944 332 T HN 0.327 nan 8.240 nan 0.000 0.481 333 L N 3.736 124.935 121.223 -0.041 0.000 2.253 333 L HA 0.268 4.607 4.340 -0.001 0.000 0.205 333 L C 0.525 177.530 176.870 0.225 0.000 1.078 333 L CA 0.683 55.547 54.840 0.040 0.000 0.805 333 L CB 0.240 42.083 42.059 -0.360 0.000 0.963 333 L HN 0.384 nan 8.230 nan 0.000 0.459 334 V N -0.236 119.754 119.914 0.127 0.000 2.482 334 V HA 0.854 4.974 4.120 -0.001 0.000 0.295 334 V C 0.178 176.334 176.094 0.104 0.000 1.026 334 V CA -0.041 62.363 62.300 0.173 0.000 0.856 334 V CB 0.814 32.751 31.823 0.190 0.000 1.001 334 V HN 0.393 nan 8.190 nan 0.000 0.424 335 G N 5.264 114.128 108.800 0.107 0.000 2.260 335 G HA2 0.111 4.071 3.960 -0.001 0.000 0.250 335 G HA3 0.111 4.071 3.960 -0.001 0.000 0.250 335 G C -1.426 173.508 174.900 0.056 0.000 1.340 335 G CA -0.833 44.308 45.100 0.069 0.000 1.056 335 G HN 0.535 nan 8.290 nan 0.000 0.471 336 K N -0.110 120.308 120.400 0.029 0.000 2.295 336 K HA 0.684 5.003 4.320 -0.001 0.000 0.239 336 K C -1.684 174.918 176.600 0.003 0.000 0.991 336 K CA -0.806 55.493 56.287 0.020 0.000 0.845 336 K CB 2.254 34.764 32.500 0.016 0.000 1.197 336 K HN 0.503 nan 8.250 nan 0.000 0.441 337 D N -0.059 120.342 120.400 0.001 0.000 2.484 337 D HA 0.282 4.921 4.640 -0.001 0.000 0.206 337 D C 0.164 176.459 176.300 -0.007 0.000 1.322 337 D CA 0.951 54.945 54.000 -0.008 0.000 0.913 337 D CB 0.935 41.729 40.800 -0.010 0.000 1.559 337 D HN 0.682 nan 8.370 nan 0.000 0.565 338 G N 4.242 113.036 108.800 -0.009 0.000 2.556 338 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.283 338 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.283 338 G C 0.666 175.564 174.900 -0.003 0.000 1.177 338 G CA 0.304 45.399 45.100 -0.008 0.000 0.978 338 G HN 0.539 nan 8.290 nan 0.000 0.554 339 N N 1.923 120.622 118.700 -0.002 0.000 2.236 339 N HA 0.148 4.888 4.740 -0.001 0.000 0.196 339 N C 0.218 175.731 175.510 0.005 0.000 1.114 339 N CA 0.446 53.498 53.050 0.002 0.000 0.859 339 N CB 0.424 38.912 38.487 0.002 0.000 0.982 339 N HN 0.549 nan 8.380 nan 0.000 0.493 340 E N 1.077 121.279 120.200 0.003 0.000 2.319 340 E HA 0.258 4.608 4.350 -0.001 0.000 0.268 340 E C -0.125 176.485 176.600 0.016 0.000 1.050 340 E CA 0.166 56.568 56.400 0.005 0.000 0.878 340 E CB 1.608 31.306 29.700 -0.003 0.000 1.066 340 E HN 0.066 nan 8.360 nan 0.000 0.406 341 E N 1.608 121.822 120.200 0.024 0.000 2.290 341 E HA 0.286 4.636 4.350 -0.001 0.000 0.274 341 E C -1.120 175.522 176.600 0.070 0.000 0.889 341 E CA -0.713 55.715 56.400 0.047 0.000 0.760 341 E CB 1.599 31.329 29.700 0.050 0.000 1.206 341 E HN 0.226 nan 8.360 nan 0.000 0.419 342 N N 1.674 120.440 118.700 0.109 0.000 2.417 342 N HA 0.297 5.036 4.740 -0.001 0.000 0.274 342 N C -0.828 174.803 175.510 0.203 0.000 0.987 342 N CA -0.197 52.966 53.050 0.187 0.000 0.912 342 N CB 1.776 40.418 38.487 0.259 0.000 1.177 342 N HN 0.447 nan 8.380 nan 0.000 0.490 343 T N -0.820 113.865 114.554 0.220 0.000 2.940 343 T HA 0.362 4.711 4.350 -0.001 0.000 0.288 343 T C 1.320 176.154 174.700 0.223 0.000 1.033 343 T CA -0.661 61.555 62.100 0.193 0.000 1.033 343 T CB 1.205 70.169 68.868 0.159 0.000 1.079 343 T HN 0.095 nan 8.240 nan 0.000 0.496 344 L N 0.942 122.285 121.223 0.201 0.000 2.079 344 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 344 L C 2.955 179.943 176.870 0.197 0.000 1.081 344 L CA 1.694 56.654 54.840 0.200 0.000 0.752 344 L CB -0.864 41.299 42.059 0.174 0.000 0.896 344 L HN 0.724 nan 8.230 nan 0.000 0.433 345 Q N -1.011 118.927 119.800 0.230 0.000 2.045 345 Q HA -0.256 4.084 4.340 -0.001 0.000 0.206 345 Q C 2.315 178.396 176.000 0.135 0.000 0.991 345 Q CA 2.169 58.087 55.803 0.193 0.000 0.851 345 Q CB -0.329 28.522 28.738 0.189 0.000 0.911 345 Q HN 0.503 nan 8.270 nan 0.000 0.418 346 M N -0.651 119.060 119.600 0.186 0.000 2.106 346 M HA -0.204 4.275 4.480 -0.001 0.000 0.259 346 M C 2.245 178.676 176.300 0.219 0.000 1.068 346 M CA 1.289 56.745 55.300 0.260 0.000 1.100 346 M CB -0.342 32.477 32.600 0.365 0.000 1.351 346 M HN -0.009 nan 8.290 nan 0.000 0.404 347 V N 0.127 120.084 119.914 0.073 0.000 2.343 347 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 347 V C 2.580 178.539 176.094 -0.226 0.000 1.051 347 V CA 1.992 64.107 62.300 -0.308 0.000 1.036 347 V CB -1.288 30.418 31.823 -0.195 0.000 0.654 347 V HN 0.545 nan 8.190 nan 0.000 0.451 348 A N -0.370 122.404 122.820 -0.077 0.000 1.877 348 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 348 A C 2.188 179.723 177.584 -0.082 0.000 1.186 348 A CA 1.849 53.836 52.037 -0.083 0.000 0.620 348 A CB -0.475 18.499 19.000 -0.043 0.000 0.822 348 A HN 0.611 nan 8.150 nan 0.000 0.443 349 E N -0.636 119.547 120.200 -0.029 0.000 2.110 349 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 349 E C 2.050 178.642 176.600 -0.012 0.000 0.988 349 E CA 1.459 57.853 56.400 -0.011 0.000 0.804 349 E CB -0.092 29.630 29.700 0.036 0.000 0.745 349 E HN 0.536 nan 8.360 nan 0.000 0.458 350 K N 0.737 121.134 120.400 -0.005 0.000 2.211 350 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 350 K C 1.566 178.110 176.600 -0.092 0.000 1.050 350 K CA 0.760 57.045 56.287 -0.002 0.000 0.945 350 K CB 0.010 32.517 32.500 0.012 0.000 0.732 350 K HN 0.007 nan 8.250 nan 0.000 0.451 351 L N 1.442 122.567 121.223 -0.162 0.000 2.558 351 L HA 0.172 4.511 4.340 -0.001 0.000 0.225 351 L C -0.101 176.667 176.870 -0.169 0.000 1.128 351 L CA 1.086 55.815 54.840 -0.186 0.000 0.868 351 L CB -0.429 41.494 42.059 -0.227 0.000 1.006 351 L HN 0.330 nan 8.230 nan 0.000 0.454 352 E N -0.127 119.999 120.200 -0.124 0.000 2.759 352 E HA -0.198 4.152 4.350 -0.001 0.000 0.280 352 E C 0.376 176.905 176.600 -0.119 0.000 1.009 352 E CA 0.721 57.053 56.400 -0.112 0.000 0.849 352 E CB -2.048 27.575 29.700 -0.128 0.000 1.415 352 E HN 0.617 nan 8.360 nan 0.000 0.412 353 T N -2.685 111.797 114.554 -0.119 0.000 2.550 353 T HA 0.772 5.121 4.350 -0.001 0.000 0.256 353 T C 0.421 175.055 174.700 -0.110 0.000 0.866 353 T CA -0.607 61.424 62.100 -0.115 0.000 1.163 353 T CB 1.514 70.309 68.868 -0.122 0.000 1.460 353 T HN 0.269 nan 8.240 nan 0.000 0.498 354 I N 0.084 120.593 120.570 -0.101 0.000 2.648 354 I HA 0.593 4.763 4.170 -0.001 0.000 0.304 354 I C 1.325 177.426 176.117 -0.028 0.000 1.009 354 I CA -1.202 60.027 61.300 -0.120 0.000 1.114 354 I CB 1.631 39.584 38.000 -0.078 0.000 1.293 354 I HN 0.889 nan 8.210 nan 0.000 0.449 355 H N 2.705 121.826 119.070 0.085 0.000 2.489 355 H HA -0.143 4.413 4.556 0.000 0.000 0.295 355 H C 1.214 176.554 175.328 0.021 0.000 1.082 355 H CA 1.396 57.459 56.048 0.026 0.000 1.295 355 H CB -1.313 28.470 29.762 0.035 0.000 1.380 355 H HN 0.704 nan 8.280 nan 0.000 0.548 356 Y N 1.088 121.584 120.300 0.327 0.000 2.139 356 Y HA -0.252 4.297 4.550 -0.002 0.000 0.282 356 Y C 2.805 178.637 175.900 -0.114 0.000 1.179 356 Y CA 2.081 60.223 58.100 0.070 0.000 1.161 356 Y CB -0.141 38.323 38.460 0.007 0.000 0.970 356 Y HN 0.460 nan 8.280 nan 0.000 0.511 357 E N -0.470 119.767 120.200 0.061 0.000 2.170 357 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 357 E C 2.075 178.561 176.600 -0.191 0.000 0.981 357 E CA 0.814 57.165 56.400 -0.081 0.000 0.830 357 E CB 0.017 29.664 29.700 -0.088 0.000 0.775 357 E HN 0.250 nan 8.360 nan 0.000 0.470 358 V N 1.284 121.071 119.914 -0.213 0.000 2.358 358 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 358 V C 2.461 178.096 176.094 -0.765 0.000 1.047 358 V CA 1.766 63.804 62.300 -0.435 0.000 1.035 358 V CB -0.695 30.939 31.823 -0.314 0.000 0.658 358 V HN 0.405 nan 8.190 nan 0.000 0.452 359 A N -0.785 121.766 122.820 -0.449 0.000 1.877 359 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 359 A C 2.222 179.639 177.584 -0.278 0.000 1.186 359 A CA 2.276 54.101 52.037 -0.355 0.000 0.620 359 A CB -1.076 17.849 19.000 -0.126 0.000 0.822 359 A HN 0.615 nan 8.150 nan 0.000 0.443 360 C N -1.006 118.157 119.300 -0.229 0.000 2.500 360 C HA 0.064 4.523 4.460 -0.001 0.000 0.273 360 C C 2.644 177.551 174.990 -0.138 0.000 1.428 360 C CA 1.099 60.026 59.018 -0.152 0.000 1.766 360 C CB -1.443 26.207 27.740 -0.151 0.000 1.817 360 C HN 0.621 nan 8.230 nan 0.000 0.543 361 T N 0.094 114.508 114.554 -0.233 0.000 3.035 361 T HA 0.112 4.462 4.350 -0.001 0.000 0.259 361 T C 0.511 175.182 174.700 -0.049 0.000 1.078 361 T CA 0.082 62.087 62.100 -0.158 0.000 1.132 361 T CB -0.225 68.528 68.868 -0.192 0.000 0.900 361 T HN 0.444 nan 8.240 nan 0.000 0.480 362 F N 2.935 122.874 119.950 -0.018 0.000 2.580 362 F HA 0.035 4.561 4.527 -0.001 0.000 0.398 362 F C 1.330 177.107 175.800 -0.038 0.000 1.023 362 F CA -0.573 57.414 58.000 -0.022 0.000 1.188 362 F CB 0.182 39.148 39.000 -0.056 0.000 1.005 362 F HN 0.047 nan 8.300 nan 0.000 0.546 363 S N 2.834 118.635 115.700 0.169 0.000 2.580 363 S HA -0.074 4.396 4.470 -0.001 0.000 0.266 363 S C 1.138 175.744 174.600 0.010 0.000 1.354 363 S CA -0.514 57.725 58.200 0.064 0.000 1.008 363 S CB 1.231 64.458 63.200 0.044 0.000 0.898 363 S HN 0.828 nan 8.310 nan 0.000 0.555 364 Q N 1.840 121.635 119.800 -0.008 0.000 2.119 364 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 364 Q C 2.073 178.019 176.000 -0.091 0.000 0.972 364 Q CA 1.457 57.239 55.803 -0.035 0.000 0.847 364 Q CB -0.198 28.531 28.738 -0.015 0.000 0.903 364 Q HN 0.842 nan 8.270 nan 0.000 0.433 365 R N 0.075 120.524 120.500 -0.085 0.000 2.249 365 R HA -0.037 4.302 4.340 -0.001 0.000 0.230 365 R C 0.575 176.740 176.300 -0.226 0.000 1.121 365 R CA 0.625 56.647 56.100 -0.130 0.000 0.997 365 R CB -0.674 29.574 30.300 -0.086 0.000 0.867 365 R HN 0.203 nan 8.270 nan 0.000 0.465 366 I N 3.234 123.671 120.570 -0.222 0.000 2.337 366 I HA 0.203 4.372 4.170 -0.001 0.000 0.291 366 I C -2.152 173.702 176.117 -0.438 0.000 1.046 366 I CA -2.598 58.513 61.300 -0.315 0.000 1.324 366 I CB 0.943 38.776 38.000 -0.279 0.000 1.409 366 I HN -0.211 nan 8.210 nan 0.000 0.494 367 P HA 0.137 nan 4.420 nan 0.000 0.268 367 P C -0.853 176.056 177.300 -0.652 0.000 1.204 367 P CA -0.067 62.446 63.100 -0.977 0.000 0.768 367 P CB 0.469 31.201 31.700 -1.613 0.000 0.842 368 R N 2.437 122.629 120.500 -0.515 0.000 2.310 368 R HA 0.271 4.611 4.340 -0.001 0.000 0.324 368 R C -0.006 175.929 176.300 -0.608 0.000 0.955 368 R CA -0.484 55.306 56.100 -0.518 0.000 0.830 368 R CB 1.180 31.242 30.300 -0.397 0.000 1.154 368 R HN 0.433 nan 8.270 nan 0.000 0.458 369 E N 3.377 123.216 120.200 -0.602 0.000 2.227 369 E HA 0.182 4.532 4.350 -0.001 0.000 0.282 369 E C -0.706 175.613 176.600 -0.468 0.000 1.015 369 E CA -0.223 55.944 56.400 -0.387 0.000 0.823 369 E CB 1.408 30.945 29.700 -0.271 0.000 1.081 369 E HN 0.356 nan 8.360 nan 0.000 0.396 370 Y N 0.762 121.112 120.300 0.084 0.000 2.630 370 Y HA 0.367 4.916 4.550 -0.001 0.000 0.337 370 Y C 0.744 176.692 175.900 0.080 0.000 1.051 370 Y CA -0.919 57.231 58.100 0.084 0.000 1.121 370 Y CB 1.383 39.886 38.460 0.072 0.000 1.299 370 Y HN 0.366 nan 8.280 nan 0.000 0.498 371 N N 0.000 118.853 118.700 0.256 0.000 1.763 371 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 371 N CA 0.000 53.140 53.050 0.150 0.000 0.885 371 N CB 0.000 38.556 38.487 0.114 0.000 1.341 371 N HN 0.000 nan 8.380 nan 0.000 0.667