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 2br2_1_I DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.832 118.531 115.700 -0.002 0.000 2.442 2 S HA 0.933 5.403 4.470 0.000 0.000 0.297 2 S C -0.828 173.770 174.600 -0.003 0.000 1.131 2 S CA 0.012 58.211 58.200 -0.002 0.000 1.092 2 S CB 0.814 64.013 63.200 -0.002 0.000 0.998 2 S HN 0.791 nan 8.310 nan 0.000 0.478 3 S N 2.979 118.676 115.700 -0.004 0.000 2.569 3 S HA 0.522 4.992 4.470 0.000 0.000 0.280 3 S C -0.588 174.009 174.600 -0.006 0.000 1.111 3 S CA -0.954 57.243 58.200 -0.005 0.000 0.887 3 S CB 0.924 64.121 63.200 -0.005 0.000 1.095 3 S HN 0.652 nan 8.310 nan 0.000 0.476 4 T N 4.141 118.691 114.554 -0.006 0.000 2.822 4 T HA 0.181 4.531 4.350 0.000 0.000 0.288 4 T C -2.172 172.522 174.700 -0.010 0.000 0.991 4 T CA -0.294 61.802 62.100 -0.008 0.000 1.176 4 T CB -0.813 68.051 68.868 -0.007 0.000 0.951 4 T HN 0.531 nan 8.240 nan 0.000 0.526 5 P HA 0.092 nan 4.420 nan 0.000 0.262 5 P C 0.681 177.969 177.300 -0.020 0.000 1.199 5 P CA -0.144 62.945 63.100 -0.019 0.000 0.763 5 P CB 0.690 32.375 31.700 -0.025 0.000 0.790 6 S N 2.152 117.841 115.700 -0.019 0.000 2.528 6 S HA -0.108 4.362 4.470 0.000 0.000 0.219 6 S C 1.139 175.726 174.600 -0.022 0.000 0.985 6 S CA 0.276 58.465 58.200 -0.017 0.000 0.914 6 S CB -0.804 62.388 63.200 -0.014 0.000 0.776 6 S HN 0.470 nan 8.310 nan 0.000 0.526 7 N N 1.319 120.003 118.700 -0.028 0.000 2.521 7 N HA 0.123 4.863 4.740 0.000 0.000 0.188 7 N C 0.667 176.154 175.510 -0.039 0.000 1.146 7 N CA 0.653 53.683 53.050 -0.034 0.000 0.893 7 N CB -1.503 36.960 38.487 -0.040 0.000 0.975 7 N HN 0.638 nan 8.380 nan 0.000 0.451 8 Q N 0.102 119.881 119.800 -0.035 0.000 3.744 8 Q HA -0.085 4.255 4.340 0.000 0.000 0.396 8 Q C 0.668 176.647 176.000 -0.034 0.000 1.057 8 Q CA 1.239 57.022 55.803 -0.033 0.000 1.174 8 Q CB -2.224 26.500 28.738 -0.023 0.000 1.205 8 Q HN 0.812 nan 8.270 nan 0.000 0.535 9 N N 0.729 119.404 118.700 -0.041 0.000 2.509 9 N HA 0.488 5.228 4.740 0.000 0.000 0.239 9 N C 0.983 176.477 175.510 -0.027 0.000 1.215 9 N CA 0.519 53.546 53.050 -0.038 0.000 0.882 9 N CB -0.865 37.592 38.487 -0.049 0.000 1.189 9 N HN 2.010 nan 8.380 nan 0.000 0.490 10 I N 0.015 120.572 120.570 -0.022 0.000 3.015 10 I HA 0.306 4.476 4.170 0.000 0.000 0.309 10 I C 0.722 176.829 176.117 -0.017 0.000 1.229 10 I CA 0.398 61.688 61.300 -0.017 0.000 1.430 10 I CB -0.930 37.061 38.000 -0.015 0.000 1.347 10 I HN 0.667 nan 8.210 nan 0.000 0.544 11 I N 8.173 128.734 120.570 -0.016 0.000 2.355 11 I HA 0.600 4.770 4.170 0.000 0.000 0.288 11 I C -1.968 174.138 176.117 -0.019 0.000 0.999 11 I CA -2.129 59.160 61.300 -0.018 0.000 1.163 11 I CB 1.607 39.595 38.000 -0.019 0.000 1.316 11 I HN 0.669 nan 8.210 nan 0.000 0.454 12 P HA 0.137 nan 4.420 nan 0.000 0.265 12 P C 0.872 178.159 177.300 -0.021 0.000 1.187 12 P CA -0.037 63.053 63.100 -0.018 0.000 0.766 12 P CB 0.591 32.280 31.700 -0.018 0.000 0.820 13 I N 1.569 122.128 120.570 -0.018 0.000 2.248 13 I HA -0.303 3.867 4.170 0.000 0.000 0.248 13 I C 1.735 177.837 176.117 -0.025 0.000 1.107 13 I CA 1.487 62.776 61.300 -0.019 0.000 1.373 13 I CB -0.694 37.299 38.000 -0.012 0.000 1.055 13 I HN 0.321 nan 8.210 nan 0.000 0.418 14 I N 0.521 121.077 120.570 -0.024 0.000 2.286 14 I HA -0.257 3.913 4.170 0.000 0.000 0.248 14 I C 2.499 178.593 176.117 -0.038 0.000 1.115 14 I CA 1.625 62.908 61.300 -0.027 0.000 1.392 14 I CB -0.636 37.350 38.000 -0.022 0.000 1.065 14 I HN 0.125 nan 8.210 nan 0.000 0.418 15 K N 0.850 121.226 120.400 -0.040 0.000 2.103 15 K HA -0.161 4.159 4.320 0.000 0.000 0.204 15 K C 2.241 178.796 176.600 -0.076 0.000 1.052 15 K CA 0.938 57.194 56.287 -0.052 0.000 0.945 15 K CB 0.005 32.479 32.500 -0.043 0.000 0.722 15 K HN 0.190 nan 8.250 nan 0.000 0.443 16 K N 1.194 121.554 120.400 -0.068 0.000 2.057 16 K HA -0.191 4.129 4.320 0.000 0.000 0.207 16 K C 1.621 178.154 176.600 -0.113 0.000 1.049 16 K CA 1.677 57.911 56.287 -0.088 0.000 0.931 16 K CB 0.075 32.544 32.500 -0.052 0.000 0.714 16 K HN 0.171 nan 8.250 nan 0.000 0.440 17 E N 0.002 120.156 120.200 -0.078 0.000 2.110 17 E HA -0.136 4.214 4.350 0.000 0.000 0.193 17 E C 2.006 178.544 176.600 -0.102 0.000 0.988 17 E CA 1.409 57.766 56.400 -0.072 0.000 0.804 17 E CB 0.073 29.748 29.700 -0.041 0.000 0.745 17 E HN 0.274 nan 8.360 nan 0.000 0.458 18 S N 0.988 116.626 115.700 -0.103 0.000 2.359 18 S HA -0.193 4.277 4.470 0.000 0.000 0.223 18 S C 2.058 176.548 174.600 -0.183 0.000 1.039 18 S CA 1.110 59.243 58.200 -0.112 0.000 1.042 18 S CB -0.270 62.875 63.200 -0.091 0.000 0.915 18 S HN 0.208 nan 8.310 nan 0.000 0.439 19 I N 1.143 121.555 120.570 -0.263 0.000 2.252 19 I HA -0.119 4.051 4.170 0.000 0.000 0.245 19 I C 2.196 177.858 176.117 -0.759 0.000 1.102 19 I CA 0.794 61.806 61.300 -0.481 0.000 1.385 19 I CB -0.451 37.249 38.000 -0.500 0.000 1.064 19 I HN 0.131 nan 8.210 nan 0.000 0.414 20 V N 0.022 119.620 119.914 -0.526 0.000 2.407 20 V HA -0.254 3.866 4.120 0.000 0.000 0.248 20 V C 2.508 178.465 176.094 -0.230 0.000 1.055 20 V CA 2.032 64.101 62.300 -0.385 0.000 1.049 20 V CB -0.555 31.212 31.823 -0.094 0.000 0.662 20 V HN 0.371 nan 8.190 nan 0.000 0.455 21 S N 0.009 115.613 115.700 -0.159 0.000 2.399 21 S HA -0.109 4.361 4.470 0.000 0.000 0.231 21 S C 1.867 176.417 174.600 -0.083 0.000 1.022 21 S CA 1.431 59.581 58.200 -0.083 0.000 0.983 21 S CB -0.302 62.862 63.200 -0.060 0.000 0.803 21 S HN 0.474 nan 8.310 nan 0.000 0.480 22 L N -0.088 121.063 121.223 -0.120 0.000 2.044 22 L HA -0.035 4.305 4.340 0.000 0.000 0.205 22 L C 2.158 179.051 176.870 0.039 0.000 1.075 22 L CA 0.931 55.747 54.840 -0.040 0.000 0.747 22 L CB -0.565 41.474 42.059 -0.033 0.000 0.903 22 L HN 0.235 nan 8.230 nan 0.000 0.435 23 F N 0.650 120.420 119.950 -0.299 0.000 2.154 23 F HA -0.257 4.270 4.527 0.000 0.000 0.301 23 F C 2.674 178.096 175.800 -0.630 0.000 1.087 23 F CA 1.316 58.992 58.000 -0.539 0.000 1.274 23 F CB -0.854 37.620 39.000 -0.877 0.000 1.009 23 F HN 0.252 nan 8.300 nan 0.000 0.485 24 E N 0.440 120.477 120.200 -0.273 0.000 2.204 24 E HA -0.173 4.177 4.350 0.000 0.000 0.194 24 E C 1.395 178.008 176.600 0.022 0.000 0.989 24 E CA 0.783 57.155 56.400 -0.047 0.000 0.824 24 E CB 0.108 29.855 29.700 0.080 0.000 0.756 24 E HN 0.223 nan 8.360 nan 0.000 0.477 25 K N -0.482 119.916 120.400 -0.004 0.000 2.458 25 K HA 0.077 4.397 4.320 0.000 0.000 0.194 25 K C 0.930 177.531 176.600 0.003 0.000 1.024 25 K CA 0.658 56.951 56.287 0.010 0.000 1.108 25 K CB 0.547 33.052 32.500 0.007 0.000 0.846 25 K HN 0.248 nan 8.250 nan 0.000 0.518 26 G N 2.130 110.919 108.800 -0.018 0.000 2.176 26 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 26 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 26 G C 0.006 174.887 174.900 -0.031 0.000 1.024 26 G CA 0.508 45.588 45.100 -0.033 0.000 0.755 26 G HN 0.424 nan 8.290 nan 0.000 0.507 27 I N -1.234 119.337 120.570 0.002 0.000 3.042 27 I HA 0.793 4.963 4.170 0.000 0.000 0.310 27 I C 0.102 176.283 176.117 0.106 0.000 1.117 27 I CA -1.639 59.676 61.300 0.024 0.000 1.003 27 I CB 1.393 39.405 38.000 0.020 0.000 1.228 27 I HN 0.111 nan 8.210 nan 0.000 0.443 28 R N 2.942 123.501 120.500 0.099 0.000 2.923 28 R HA 0.413 4.753 4.340 0.000 0.000 0.252 28 R C 0.369 176.725 176.300 0.093 0.000 1.130 28 R CA -0.729 55.481 56.100 0.183 0.000 1.043 28 R CB 1.159 31.557 30.300 0.163 0.000 1.205 28 R HN 0.621 nan 8.270 nan 0.000 0.495 29 Q N 0.929 120.777 119.800 0.080 0.000 2.062 29 Q HA -0.239 4.101 4.340 0.000 0.000 0.209 29 Q C 0.977 176.993 176.000 0.027 0.000 0.996 29 Q CA 2.328 58.149 55.803 0.030 0.000 0.859 29 Q CB -0.154 28.593 28.738 0.016 0.000 0.920 29 Q HN 0.612 nan 8.270 nan 0.000 0.415 30 D N -1.582 118.839 120.400 0.034 0.000 2.352 30 D HA 0.035 4.675 4.640 0.000 0.000 0.232 30 D C 1.010 177.323 176.300 0.022 0.000 1.055 30 D CA 0.868 54.883 54.000 0.025 0.000 0.891 30 D CB 0.092 40.908 40.800 0.026 0.000 0.897 30 D HN 0.413 nan 8.370 nan 0.000 0.529 31 G N 0.751 109.566 108.800 0.025 0.000 2.195 31 G HA2 -0.312 3.648 3.960 0.000 0.000 0.246 31 G HA3 -0.312 3.648 3.960 0.000 0.000 0.246 31 G C 0.390 175.298 174.900 0.014 0.000 0.984 31 G CA 0.088 45.200 45.100 0.019 0.000 0.633 31 G HN 0.732 nan 8.290 nan 0.000 0.525 32 R N 0.484 120.992 120.500 0.013 0.000 2.577 32 R HA 0.696 5.036 4.340 0.000 0.000 0.269 32 R C 0.288 176.578 176.300 -0.016 0.000 1.084 32 R CA -0.478 55.623 56.100 0.001 0.000 1.163 32 R CB 0.997 31.297 30.300 0.000 0.000 1.100 32 R HN 0.178 nan 8.270 nan 0.000 0.547 33 K N 0.590 120.975 120.400 -0.025 0.000 2.149 33 K HA 0.091 4.411 4.320 0.000 0.000 0.245 33 K C 1.289 177.835 176.600 -0.090 0.000 1.024 33 K CA -0.338 55.921 56.287 -0.047 0.000 0.899 33 K CB 0.529 33.010 32.500 -0.032 0.000 1.038 33 K HN 0.500 nan 8.250 nan 0.000 0.496 34 L N 0.763 121.908 121.223 -0.130 0.000 2.265 34 L HA -0.145 4.195 4.340 0.000 0.000 0.215 34 L C 1.908 178.694 176.870 -0.141 0.000 1.117 34 L CA 1.356 56.074 54.840 -0.204 0.000 0.782 34 L CB -0.657 41.266 42.059 -0.227 0.000 0.914 34 L HN 0.821 nan 8.230 nan 0.000 0.441 35 T N -5.714 108.790 114.554 -0.083 0.000 3.069 35 T HA 0.127 4.477 4.350 0.000 0.000 0.252 35 T C 0.402 175.091 174.700 -0.019 0.000 1.053 35 T CA -0.509 61.562 62.100 -0.048 0.000 0.964 35 T CB -0.070 68.783 68.868 -0.026 0.000 1.005 35 T HN -0.043 nan 8.240 nan 0.000 0.532 36 D N 1.278 121.659 120.400 -0.031 0.000 2.302 36 D HA 0.333 4.973 4.640 0.000 0.000 0.248 36 D C -0.682 175.614 176.300 -0.007 0.000 1.094 36 D CA -0.364 53.644 54.000 0.015 0.000 0.897 36 D CB 0.617 41.422 40.800 0.007 0.000 1.200 36 D HN 0.254 nan 8.370 nan 0.000 0.429 37 Y N 1.018 121.316 120.300 -0.003 0.000 2.301 37 Y HA 0.199 4.749 4.550 0.000 0.000 0.328 37 Y C 1.475 177.379 175.900 0.007 0.000 1.242 37 Y CA -0.096 58.007 58.100 0.005 0.000 1.323 37 Y CB 0.847 39.312 38.460 0.009 0.000 1.266 37 Y HN 0.104 nan 8.280 nan 0.000 0.527 38 R N 2.550 123.134 120.500 0.141 0.000 2.726 38 R HA 0.192 4.532 4.340 0.000 0.000 0.272 38 R C -2.352 174.028 176.300 0.133 0.000 1.097 38 R CA -1.518 54.643 56.100 0.103 0.000 1.198 38 R CB -0.357 29.980 30.300 0.063 0.000 1.114 38 R HN 0.398 nan 8.270 nan 0.000 0.550 39 P HA -0.016 nan 4.420 nan 0.000 0.268 39 P C -1.211 176.130 177.300 0.069 0.000 1.204 39 P CA -0.015 63.128 63.100 0.073 0.000 0.768 39 P CB 0.462 32.193 31.700 0.051 0.000 0.842 40 L N 2.812 124.076 121.223 0.068 0.000 2.325 40 L HA 0.514 4.854 4.340 0.000 0.000 0.281 40 L C -0.587 176.280 176.870 -0.005 0.000 1.004 40 L CA 0.021 54.875 54.840 0.022 0.000 0.823 40 L CB 1.446 43.511 42.059 0.010 0.000 1.236 40 L HN 0.172 nan 8.230 nan 0.000 0.415 41 S N 5.781 121.431 115.700 -0.084 0.000 2.472 41 S HA 0.763 5.233 4.470 0.000 0.000 0.303 41 S C -0.578 173.847 174.600 -0.293 0.000 1.099 41 S CA -0.417 57.712 58.200 -0.118 0.000 1.077 41 S CB 1.167 64.342 63.200 -0.042 0.000 1.031 41 S HN 0.527 nan 8.310 nan 0.000 0.487 42 I N 2.276 122.595 120.570 -0.419 0.000 2.478 42 I HA 0.313 4.483 4.170 0.000 0.000 0.287 42 I C -0.653 175.417 176.117 -0.078 0.000 1.042 42 I CA -0.436 60.682 61.300 -0.305 0.000 1.067 42 I CB 2.328 40.058 38.000 -0.451 0.000 1.233 42 I HN 0.420 nan 8.210 nan 0.000 0.431 43 T N 6.892 121.426 114.554 -0.033 0.000 2.788 43 T HA 0.543 4.893 4.350 0.000 0.000 0.296 43 T C -0.010 174.736 174.700 0.077 0.000 1.009 43 T CA -0.445 61.685 62.100 0.049 0.000 0.949 43 T CB 0.773 69.689 68.868 0.080 0.000 0.946 43 T HN 0.258 nan 8.240 nan 0.000 0.453 44 L N 2.364 123.637 121.223 0.083 0.000 2.439 44 L HA 0.369 4.709 4.340 0.000 0.000 0.261 44 L C 0.975 177.904 176.870 0.098 0.000 1.153 44 L CA -0.434 54.455 54.840 0.083 0.000 0.808 44 L CB 0.236 42.336 42.059 0.068 0.000 1.126 44 L HN 0.687 nan 8.230 nan 0.000 0.460 45 D N -0.335 120.117 120.400 0.088 0.000 2.723 45 D HA -0.306 4.334 4.640 0.000 0.000 0.236 45 D C 0.506 176.850 176.300 0.074 0.000 1.138 45 D CA 0.812 54.852 54.000 0.067 0.000 0.676 45 D CB -0.828 39.995 40.800 0.039 0.000 1.069 45 D HN 0.569 nan 8.370 nan 0.000 0.430 46 Y N 0.149 120.452 120.300 0.006 0.000 2.220 46 Y HA 0.241 4.791 4.550 -0.000 0.000 0.291 46 Y C 1.377 177.275 175.900 -0.004 0.000 1.129 46 Y CA 1.442 59.543 58.100 0.002 0.000 1.161 46 Y CB 0.107 38.567 38.460 0.000 0.000 0.997 46 Y HN 0.237 nan 8.280 nan 0.000 0.522 47 A N 1.526 124.385 122.820 0.065 0.000 2.506 47 A HA 0.254 4.574 4.320 0.000 0.000 0.320 47 A C 0.996 178.559 177.584 -0.034 0.000 1.424 47 A CA -0.634 51.395 52.037 -0.012 0.000 1.044 47 A CB 0.126 19.159 19.000 0.055 0.000 1.140 47 A HN 0.278 nan 8.150 nan 0.000 0.538 48 K N 1.870 122.222 120.400 -0.081 0.000 2.147 48 K HA -0.118 4.202 4.320 0.000 0.000 0.205 48 K C 1.055 177.645 176.600 -0.016 0.000 1.049 48 K CA 1.529 57.787 56.287 -0.048 0.000 0.936 48 K CB -0.015 32.445 32.500 -0.067 0.000 0.722 48 K HN 0.678 nan 8.250 nan 0.000 0.446 49 K N 0.456 120.842 120.400 -0.023 0.000 2.444 49 K HA 0.137 4.457 4.320 0.000 0.000 0.193 49 K C 0.421 177.026 176.600 0.008 0.000 1.024 49 K CA -0.185 56.096 56.287 -0.011 0.000 1.077 49 K CB 0.414 32.897 32.500 -0.028 0.000 0.833 49 K HN 0.067 nan 8.250 nan 0.000 0.517 50 A N 1.040 123.870 122.820 0.016 0.000 2.351 50 A HA 0.050 4.370 4.320 0.000 0.000 0.257 50 A C 0.247 177.871 177.584 0.067 0.000 1.087 50 A CA -0.340 51.719 52.037 0.037 0.000 0.798 50 A CB 0.344 19.365 19.000 0.036 0.000 1.033 50 A HN 0.084 nan 8.150 nan 0.000 0.488 51 D N 0.355 120.805 120.400 0.085 0.000 2.183 51 D HA 0.184 4.824 4.640 0.000 0.000 0.203 51 D C 0.878 177.193 176.300 0.025 0.000 0.969 51 D CA 1.980 56.038 54.000 0.097 0.000 0.842 51 D CB 0.061 40.915 40.800 0.090 0.000 0.957 51 D HN 0.730 nan 8.370 nan 0.000 0.484 52 G N -1.000 107.815 108.800 0.025 0.000 2.733 52 G HA2 0.535 4.495 3.960 0.000 0.000 0.297 52 G HA3 0.535 4.495 3.960 0.000 0.000 0.297 52 G C -1.185 173.742 174.900 0.045 0.000 1.422 52 G CA -0.394 44.719 45.100 0.021 0.000 0.942 52 G HN 0.096 nan 8.290 nan 0.000 0.510 53 S N -0.948 114.786 115.700 0.057 0.000 2.596 53 S HA 0.926 5.396 4.470 0.000 0.000 0.270 53 S C -0.766 173.883 174.600 0.082 0.000 1.155 53 S CA -0.326 57.919 58.200 0.075 0.000 0.827 53 S CB 1.902 65.157 63.200 0.092 0.000 1.130 53 S HN 2.355 nan 8.310 nan 0.000 0.467 54 A N 0.822 123.687 122.820 0.075 0.000 2.465 54 A HA 0.705 5.026 4.320 0.000 0.000 0.292 54 A C -1.563 176.022 177.584 0.002 0.000 1.041 54 A CA -0.565 51.500 52.037 0.047 0.000 0.718 54 A CB 1.346 20.364 19.000 0.029 0.000 1.266 54 A HN 1.258 nan 8.150 nan 0.000 0.403 55 L N 3.500 124.694 121.223 -0.050 0.000 2.265 55 L HA 0.670 5.010 4.340 0.000 0.000 0.289 55 L C -0.975 175.810 176.870 -0.141 0.000 1.033 55 L CA -0.169 54.566 54.840 -0.175 0.000 0.814 55 L CB 1.308 43.097 42.059 -0.450 0.000 1.203 55 L HN 0.431 nan 8.230 nan 0.000 0.423 56 V N 5.651 125.494 119.914 -0.118 0.000 2.398 56 V HA 0.428 4.548 4.120 0.000 0.000 0.286 56 V C -0.102 175.933 176.094 -0.098 0.000 1.026 56 V CA -0.724 61.508 62.300 -0.113 0.000 0.868 56 V CB 1.458 33.229 31.823 -0.087 0.000 0.982 56 V HN 0.640 nan 8.190 nan 0.000 0.443 57 K N 4.771 125.115 120.400 -0.094 0.000 2.367 57 K HA 0.540 4.860 4.320 0.000 0.000 0.263 57 K C -1.130 175.449 176.600 -0.035 0.000 1.000 57 K CA -0.668 55.583 56.287 -0.059 0.000 0.891 57 K CB 1.660 34.130 32.500 -0.050 0.000 1.117 57 K HN 0.415 nan 8.250 nan 0.000 0.443 58 L N 3.667 124.882 121.223 -0.013 0.000 2.301 58 L HA 0.383 4.723 4.340 0.000 0.000 0.278 58 L C 0.577 177.465 176.870 0.030 0.000 1.022 58 L CA 0.722 55.580 54.840 0.029 0.000 0.854 58 L CB 0.473 42.566 42.059 0.057 0.000 1.226 58 L HN 0.893 nan 8.230 nan 0.000 0.429 59 G N 3.542 112.363 108.800 0.036 0.000 2.596 59 G HA2 -0.431 3.529 3.960 0.000 0.000 0.304 59 G HA3 -0.431 3.529 3.960 0.000 0.000 0.304 59 G C 0.680 175.590 174.900 0.016 0.000 1.189 59 G CA 0.734 45.851 45.100 0.028 0.000 0.986 59 G HN 1.100 nan 8.290 nan 0.000 0.548 60 T N -1.983 112.582 114.554 0.017 0.000 3.069 60 T HA 0.456 4.806 4.350 0.000 0.000 0.252 60 T C 0.887 175.592 174.700 0.008 0.000 1.053 60 T CA 1.281 63.391 62.100 0.016 0.000 0.964 60 T CB 0.218 69.102 68.868 0.028 0.000 1.005 60 T HN 0.706 nan 8.240 nan 0.000 0.532 61 T N 3.702 118.252 114.554 -0.007 0.000 2.761 61 T HA 0.506 4.856 4.350 0.000 0.000 0.296 61 T C -0.264 174.409 174.700 -0.045 0.000 0.934 61 T CA -0.055 62.021 62.100 -0.040 0.000 1.091 61 T CB 0.403 69.227 68.868 -0.073 0.000 0.896 61 T HN 0.323 nan 8.240 nan 0.000 0.515 62 M N 3.671 123.242 119.600 -0.048 0.000 2.253 62 M HA 0.526 5.006 4.480 0.000 0.000 0.314 62 M C -1.132 175.137 176.300 -0.052 0.000 1.019 62 M CA -0.921 54.346 55.300 -0.055 0.000 0.932 62 M CB 2.165 34.734 32.600 -0.052 0.000 1.606 62 M HN 0.238 nan 8.290 nan 0.000 0.430 63 V N 4.113 123.993 119.914 -0.056 0.000 2.638 63 V HA 0.498 4.618 4.120 0.000 0.000 0.306 63 V C -1.152 174.925 176.094 -0.028 0.000 1.052 63 V CA -0.787 61.496 62.300 -0.028 0.000 0.885 63 V CB 2.345 34.151 31.823 -0.029 0.000 0.999 63 V HN 0.696 nan 8.190 nan 0.000 0.424 64 L N 4.839 126.074 121.223 0.020 0.000 2.298 64 L HA 0.920 5.260 4.340 0.000 0.000 0.284 64 L C 0.115 177.035 176.870 0.084 0.000 1.013 64 L CA -0.159 54.693 54.840 0.020 0.000 0.824 64 L CB 1.055 43.120 42.059 0.009 0.000 1.221 64 L HN 0.783 nan 8.230 nan 0.000 0.418 65 A N 3.480 126.340 122.820 0.068 0.000 2.317 65 A HA 0.923 5.243 4.320 0.000 0.000 0.327 65 A C -0.070 177.562 177.584 0.079 0.000 1.178 65 A CA 0.054 52.145 52.037 0.090 0.000 0.817 65 A CB 1.138 20.183 19.000 0.076 0.000 1.189 65 A HN 0.933 nan 8.150 nan 0.000 0.489 66 G N 0.424 109.274 108.800 0.085 0.000 2.682 66 G HA2 0.614 4.574 3.960 0.000 0.000 0.300 66 G HA3 0.614 4.574 3.960 0.000 0.000 0.300 66 G C -0.429 174.524 174.900 0.088 0.000 1.391 66 G CA 0.066 45.207 45.100 0.069 0.000 0.990 66 G HN 1.132 nan 8.290 nan 0.000 0.501 67 T N -1.360 113.241 114.554 0.079 0.000 2.945 67 T HA 0.802 5.152 4.350 0.000 0.000 0.286 67 T C -0.526 174.241 174.700 0.111 0.000 1.025 67 T CA -0.847 61.313 62.100 0.099 0.000 1.039 67 T CB 2.361 71.263 68.868 0.057 0.000 1.068 67 T HN 0.434 nan 8.240 nan 0.000 0.497 68 K N 1.012 121.517 120.400 0.175 0.000 2.581 68 K HA 0.615 4.935 4.320 0.000 0.000 0.249 68 K C -1.860 174.919 176.600 0.298 0.000 0.966 68 K CA -0.516 55.885 56.287 0.190 0.000 0.811 68 K CB 1.391 33.973 32.500 0.138 0.000 1.223 68 K HN 0.512 nan 8.250 nan 0.000 0.438 69 L N 2.578 123.943 121.223 0.237 0.000 2.309 69 L HA 0.555 4.895 4.340 0.000 0.000 0.282 69 L C -0.433 176.718 176.870 0.468 0.000 1.036 69 L CA 0.020 55.034 54.840 0.290 0.000 0.806 69 L CB 1.647 43.688 42.059 -0.030 0.000 1.220 69 L HN 0.630 nan 8.230 nan 0.000 0.429 70 E N 2.588 123.129 120.200 0.569 0.000 2.367 70 E HA 0.513 4.863 4.350 0.000 0.000 0.273 70 E C -1.256 175.531 176.600 0.313 0.000 0.903 70 E CA -0.745 55.923 56.400 0.447 0.000 0.764 70 E CB 2.626 32.574 29.700 0.413 0.000 1.252 70 E HN 0.362 nan 8.360 nan 0.000 0.446 71 I N 2.230 122.842 120.570 0.070 0.000 2.325 71 I HA 0.259 4.429 4.170 0.000 0.000 0.291 71 I C -0.427 175.643 176.117 -0.078 0.000 1.019 71 I CA -0.100 61.101 61.300 -0.164 0.000 1.302 71 I CB 0.648 38.457 38.000 -0.318 0.000 1.401 71 I HN 0.274 nan 8.210 nan 0.000 0.485 72 D N 4.708 125.046 120.400 -0.104 0.000 2.547 72 D HA 0.339 4.979 4.640 0.000 0.000 0.231 72 D C -0.043 176.173 176.300 -0.140 0.000 1.099 72 D CA -0.500 53.441 54.000 -0.099 0.000 0.901 72 D CB 1.838 42.576 40.800 -0.104 0.000 1.478 72 D HN 0.416 nan 8.370 nan 0.000 0.471 73 K N 1.247 121.568 120.400 -0.132 0.000 2.382 73 K HA 0.378 4.698 4.320 0.000 0.000 0.275 73 K C -2.376 174.107 176.600 -0.194 0.000 1.009 73 K CA -0.899 55.307 56.287 -0.134 0.000 0.970 73 K CB -0.807 31.632 32.500 -0.102 0.000 0.934 73 K HN 0.234 nan 8.250 nan 0.000 0.479 74 P HA 0.192 nan 4.420 nan 0.000 0.274 74 P C -0.694 176.500 177.300 -0.176 0.000 1.246 74 P CA -0.546 62.452 63.100 -0.170 0.000 0.795 74 P CB 0.086 31.751 31.700 -0.058 0.000 1.006 75 Y N -0.925 119.362 120.300 -0.022 0.000 2.683 75 Y HA 0.108 4.658 4.550 -0.000 0.000 0.340 75 Y C 2.511 178.403 175.900 -0.014 0.000 1.245 75 Y CA 1.045 59.135 58.100 -0.017 0.000 1.485 75 Y CB -0.796 37.653 38.460 -0.019 0.000 1.328 75 Y HN 0.542 nan 8.280 nan 0.000 0.603 76 E N 1.682 121.969 120.200 0.145 0.000 2.070 76 E HA -0.279 4.071 4.350 0.000 0.000 0.197 76 E C 1.879 178.525 176.600 0.075 0.000 1.004 76 E CA 2.072 58.519 56.400 0.078 0.000 0.805 76 E CB -1.670 28.066 29.700 0.059 0.000 0.744 76 E HN 0.877 nan 8.360 nan 0.000 0.451 77 D N 0.224 120.677 120.400 0.089 0.000 2.190 77 D HA -0.065 4.575 4.640 0.000 0.000 0.200 77 D C 1.751 178.085 176.300 0.057 0.000 0.992 77 D CA 2.054 56.084 54.000 0.051 0.000 0.854 77 D CB -0.613 40.193 40.800 0.011 0.000 0.936 77 D HN 0.812 nan 8.370 nan 0.000 0.462 78 T N -3.184 111.432 114.554 0.104 0.000 3.410 78 T HA 0.511 4.861 4.350 0.000 0.000 0.328 78 T C -2.571 172.172 174.700 0.072 0.000 1.567 78 T CA -1.047 61.105 62.100 0.087 0.000 1.626 78 T CB 1.652 70.588 68.868 0.113 0.000 0.939 78 T HN -0.008 nan 8.240 nan 0.000 0.656 79 P HA 0.098 nan 4.420 nan 0.000 0.229 79 P C 0.435 177.739 177.300 0.006 0.000 1.160 79 P CA 0.504 63.614 63.100 0.016 0.000 0.777 79 P CB 0.150 31.855 31.700 0.009 0.000 0.814 80 N N -0.128 118.580 118.700 0.015 0.000 2.541 80 N HA 0.175 4.915 4.740 0.000 0.000 0.297 80 N C -0.283 175.237 175.510 0.017 0.000 1.503 80 N CA 0.082 53.138 53.050 0.009 0.000 0.919 80 N CB 0.804 39.295 38.487 0.007 0.000 1.305 80 N HN 0.261 nan 8.380 nan 0.000 0.501 81 Q N -0.710 119.104 119.800 0.025 0.000 2.353 81 Q HA 0.487 4.827 4.340 0.000 0.000 0.275 81 Q C -0.230 175.794 176.000 0.040 0.000 1.029 81 Q CA -0.786 55.038 55.803 0.035 0.000 0.848 81 Q CB 2.515 31.280 28.738 0.045 0.000 1.390 81 Q HN 0.277 nan 8.270 nan 0.000 0.401 82 G N 1.215 110.044 108.800 0.048 0.000 2.543 82 G HA2 0.402 4.362 3.960 0.000 0.000 0.290 82 G HA3 0.402 4.362 3.960 0.000 0.000 0.290 82 G C -0.462 174.468 174.900 0.050 0.000 1.310 82 G CA -0.310 44.823 45.100 0.056 0.000 1.025 82 G HN 0.535 nan 8.290 nan 0.000 0.502 83 N N -0.882 117.833 118.700 0.025 0.000 2.269 83 N HA 0.455 5.195 4.740 0.000 0.000 0.304 83 N C -1.557 173.913 175.510 -0.068 0.000 1.072 83 N CA -0.512 52.537 53.050 -0.001 0.000 0.802 83 N CB 2.566 41.035 38.487 -0.030 0.000 1.348 83 N HN 0.322 nan 8.380 nan 0.000 0.484 84 L N 1.915 123.095 121.223 -0.072 0.000 2.333 84 L HA 0.635 4.975 4.340 0.000 0.000 0.280 84 L C -1.292 175.500 176.870 -0.130 0.000 1.004 84 L CA -0.400 54.383 54.840 -0.095 0.000 0.820 84 L CB 0.905 42.935 42.059 -0.049 0.000 1.247 84 L HN 0.494 nan 8.230 nan 0.000 0.416 85 I N 6.004 126.462 120.570 -0.187 0.000 2.439 85 I HA 0.402 4.572 4.170 0.000 0.000 0.283 85 I C -0.860 175.262 176.117 0.007 0.000 1.023 85 I CA -0.803 60.404 61.300 -0.156 0.000 1.100 85 I CB 1.930 39.677 38.000 -0.421 0.000 1.238 85 I HN 0.245 nan 8.210 nan 0.000 0.445 86 V N 5.260 125.196 119.914 0.037 0.000 2.427 86 V HA 0.412 4.532 4.120 0.000 0.000 0.286 86 V C -0.285 175.871 176.094 0.102 0.000 1.034 86 V CA -0.555 61.791 62.300 0.076 0.000 0.893 86 V CB 1.615 33.466 31.823 0.046 0.000 0.982 86 V HN 0.715 nan 8.190 nan 0.000 0.452 87 N N 3.107 121.887 118.700 0.133 0.000 2.295 87 N HA 0.667 5.407 4.740 0.000 0.000 0.293 87 N C -1.441 174.115 175.510 0.077 0.000 1.040 87 N CA -0.336 52.785 53.050 0.117 0.000 0.840 87 N CB 2.172 40.761 38.487 0.171 0.000 1.468 87 N HN 0.391 nan 8.380 nan 0.000 0.478 88 V N 2.361 122.286 119.914 0.017 0.000 2.604 88 V HA 0.500 4.620 4.120 0.000 0.000 0.305 88 V C -0.648 175.368 176.094 -0.129 0.000 1.043 88 V CA -0.682 61.595 62.300 -0.038 0.000 0.888 88 V CB 1.746 33.559 31.823 -0.018 0.000 0.995 88 V HN 0.637 nan 8.190 nan 0.000 0.429 89 E N 4.733 124.763 120.200 -0.284 0.000 2.224 89 E HA 0.516 4.866 4.350 0.000 0.000 0.265 89 E C -1.472 174.979 176.600 -0.249 0.000 0.878 89 E CA -0.671 55.510 56.400 -0.366 0.000 0.759 89 E CB 2.803 32.045 29.700 -0.763 0.000 1.164 89 E HN 0.487 nan 8.360 nan 0.000 0.414 90 L N 4.304 125.462 121.223 -0.108 0.000 2.264 90 L HA 0.317 4.657 4.340 0.000 0.000 0.289 90 L C 1.070 177.938 176.870 -0.004 0.000 1.044 90 L CA -0.227 54.610 54.840 -0.005 0.000 0.807 90 L CB 0.665 42.777 42.059 0.088 0.000 1.192 90 L HN 0.506 nan 8.230 nan 0.000 0.425 91 L N 1.831 123.069 121.223 0.024 0.000 2.316 91 L HA 0.196 4.536 4.340 0.000 0.000 0.207 91 L C -0.751 176.149 176.870 0.051 0.000 1.070 91 L CA -0.252 54.609 54.840 0.036 0.000 0.820 91 L CB -1.275 40.823 42.059 0.065 0.000 0.992 91 L HN 0.553 nan 8.230 nan 0.000 0.466 105 E N -1.652 118.551 120.200 0.006 0.000 1.416 105 E HA -0.102 4.248 4.350 0.000 0.000 0.227 105 E C 0.220 176.827 176.600 0.011 0.000 1.060 105 E CA 0.527 56.931 56.400 0.007 0.000 1.299 105 E CB -1.206 28.497 29.700 0.005 0.000 4.485 105 E HN 0.172 nan 8.360 nan 0.000 0.757 106 N N 1.363 120.075 118.700 0.019 0.000 2.216 106 N HA -0.036 4.704 4.740 0.000 0.000 0.183 106 N C 1.730 177.257 175.510 0.028 0.000 1.017 106 N CA 1.378 54.448 53.050 0.032 0.000 0.861 106 N CB -0.104 38.418 38.487 0.058 0.000 0.986 106 N HN 0.307 nan 8.380 nan 0.000 0.428 107 A N 1.769 124.601 122.820 0.021 0.000 1.877 107 A HA -0.074 4.246 4.320 0.000 0.000 0.216 107 A C 2.324 179.910 177.584 0.004 0.000 1.186 107 A CA 0.908 52.948 52.037 0.005 0.000 0.620 107 A CB -0.661 18.331 19.000 -0.012 0.000 0.822 107 A HN 0.148 nan 8.150 nan 0.000 0.443 108 I N -0.690 119.884 120.570 0.007 0.000 2.179 108 I HA -0.263 3.907 4.170 0.000 0.000 0.242 108 I C 2.611 178.732 176.117 0.006 0.000 1.088 108 I CA 1.786 63.091 61.300 0.009 0.000 1.357 108 I CB -0.305 37.700 38.000 0.009 0.000 1.051 108 I HN 0.542 nan 8.210 nan 0.000 0.409 109 E N 1.300 121.504 120.200 0.006 0.000 2.038 109 E HA -0.251 4.099 4.350 0.000 0.000 0.195 109 E C 2.377 178.978 176.600 0.001 0.000 1.000 109 E CA 1.485 57.886 56.400 0.002 0.000 0.803 109 E CB -0.094 29.607 29.700 0.002 0.000 0.750 109 E HN 0.423 nan 8.360 nan 0.000 0.448 110 L N 0.521 121.747 121.223 0.005 0.000 1.990 110 L HA -0.245 4.095 4.340 0.000 0.000 0.213 110 L C 2.769 179.642 176.870 0.005 0.000 1.072 110 L CA 1.408 56.249 54.840 0.002 0.000 0.755 110 L CB -0.609 41.450 42.059 -0.001 0.000 0.889 110 L HN 0.235 nan 8.230 nan 0.000 0.432 111 A N 0.157 122.983 122.820 0.009 0.000 1.892 111 A HA -0.247 4.073 4.320 0.000 0.000 0.218 111 A C 2.381 179.972 177.584 0.012 0.000 1.188 111 A CA 1.971 54.018 52.037 0.017 0.000 0.631 111 A CB -0.568 18.446 19.000 0.024 0.000 0.822 111 A HN 0.376 nan 8.150 nan 0.000 0.447 112 R N -0.880 119.623 120.500 0.005 0.000 2.092 112 R HA -0.033 4.307 4.340 0.000 0.000 0.231 112 R C 2.043 178.340 176.300 -0.006 0.000 1.119 112 R CA 1.285 57.384 56.100 -0.001 0.000 0.970 112 R CB -0.594 29.703 30.300 -0.006 0.000 0.864 112 R HN 0.399 nan 8.270 nan 0.000 0.440 113 V N 0.754 120.664 119.914 -0.007 0.000 2.295 113 V HA -0.216 3.904 4.120 0.000 0.000 0.246 113 V C 2.394 178.485 176.094 -0.005 0.000 1.049 113 V CA 1.590 63.882 62.300 -0.013 0.000 1.024 113 V CB -0.336 31.475 31.823 -0.020 0.000 0.648 113 V HN 0.106 nan 8.190 nan 0.000 0.447 114 V N 0.375 120.292 119.914 0.005 0.000 2.261 114 V HA -0.309 3.811 4.120 0.000 0.000 0.246 114 V C 2.446 178.550 176.094 0.016 0.000 1.047 114 V CA 2.427 64.736 62.300 0.016 0.000 1.015 114 V CB -0.706 31.130 31.823 0.022 0.000 0.642 114 V HN 0.692 nan 8.190 nan 0.000 0.446 115 D N 0.027 120.434 120.400 0.012 0.000 2.103 115 D HA -0.262 4.378 4.640 0.000 0.000 0.190 115 D C 2.371 178.673 176.300 0.004 0.000 0.997 115 D CA 1.925 55.929 54.000 0.007 0.000 0.833 115 D CB -0.111 40.690 40.800 0.001 0.000 0.961 115 D HN 0.304 nan 8.370 nan 0.000 0.447 116 R N -0.091 120.408 120.500 -0.002 0.000 2.103 116 R HA -0.151 4.189 4.340 0.000 0.000 0.242 116 R C 2.600 178.902 176.300 0.004 0.000 1.142 116 R CA 1.863 57.960 56.100 -0.005 0.000 0.960 116 R CB -0.248 30.044 30.300 -0.014 0.000 0.858 116 R HN 0.288 nan 8.270 nan 0.000 0.439 117 S N -0.160 115.545 115.700 0.008 0.000 2.461 117 S HA -0.009 4.461 4.470 0.000 0.000 0.228 117 S C 1.940 176.568 174.600 0.046 0.000 1.005 117 S CA 0.483 58.695 58.200 0.020 0.000 0.942 117 S CB -0.110 63.099 63.200 0.015 0.000 0.776 117 S HN 0.229 nan 8.310 nan 0.000 0.514 118 L N 0.473 121.721 121.223 0.040 0.000 2.131 118 L HA 0.183 4.523 4.340 0.000 0.000 0.206 118 L C 3.109 180.000 176.870 0.035 0.000 1.087 118 L CA 1.086 55.954 54.840 0.047 0.000 0.767 118 L CB -0.363 41.715 42.059 0.031 0.000 0.917 118 L HN 0.282 nan 8.230 nan 0.000 0.441 119 R N 0.186 120.698 120.500 0.020 0.000 2.055 119 R HA -0.123 4.217 4.340 0.000 0.000 0.226 119 R C 1.793 178.105 176.300 0.020 0.000 1.135 119 R CA 1.541 57.647 56.100 0.009 0.000 0.959 119 R CB 0.017 30.315 30.300 -0.003 0.000 0.854 119 R HN 0.245 nan 8.270 nan 0.000 0.431 120 D N -0.083 120.332 120.400 0.024 0.000 2.224 120 D HA -0.101 4.539 4.640 0.000 0.000 0.205 120 D C 1.797 178.130 176.300 0.055 0.000 0.965 120 D CA 1.492 55.508 54.000 0.028 0.000 0.852 120 D CB -0.021 40.788 40.800 0.014 0.000 0.947 120 D HN 0.303 nan 8.370 nan 0.000 0.494 121 S N 0.184 115.935 115.700 0.084 0.000 2.489 121 S HA -0.056 4.414 4.470 0.000 0.000 0.228 121 S C 0.860 175.592 174.600 0.220 0.000 0.995 121 S CA 0.049 58.345 58.200 0.161 0.000 0.934 121 S CB -0.166 63.158 63.200 0.207 0.000 0.771 121 S HN 0.138 nan 8.310 nan 0.000 0.522 122 K N 0.281 120.745 120.400 0.106 0.000 3.096 122 K HA -0.209 4.111 4.320 0.000 0.000 0.266 122 K C 1.017 177.564 176.600 -0.087 0.000 1.043 122 K CA 0.411 56.714 56.287 0.027 0.000 0.758 122 K CB -2.033 30.487 32.500 0.034 0.000 1.260 122 K HN 0.583 nan 8.250 nan 0.000 0.481 123 A N 0.294 123.100 122.820 -0.023 0.000 1.897 123 A HA -0.023 4.297 4.320 0.000 0.000 0.215 123 A C 0.903 178.359 177.584 -0.213 0.000 1.181 123 A CA 0.856 52.804 52.037 -0.148 0.000 0.620 123 A CB 0.138 19.208 19.000 0.116 0.000 0.821 123 A HN 0.315 nan 8.150 nan 0.000 0.443 124 L N 0.602 121.750 121.223 -0.124 0.000 2.272 124 L HA 0.456 4.796 4.340 0.000 0.000 0.289 124 L C -1.027 175.780 176.870 -0.106 0.000 1.032 124 L CA -0.729 54.031 54.840 -0.134 0.000 0.810 124 L CB 1.261 43.260 42.059 -0.100 0.000 1.205 124 L HN 0.140 nan 8.230 nan 0.000 0.422 125 D N 4.649 124.980 120.400 -0.115 0.000 2.393 125 D HA 0.129 4.769 4.640 0.000 0.000 0.232 125 D C 1.069 177.343 176.300 -0.044 0.000 1.192 125 D CA 0.060 54.014 54.000 -0.077 0.000 0.882 125 D CB 0.639 41.389 40.800 -0.083 0.000 1.038 125 D HN 0.671 nan 8.370 nan 0.000 0.499 126 L N 2.567 123.775 121.223 -0.026 0.000 2.201 126 L HA -0.131 4.209 4.340 0.000 0.000 0.212 126 L C 2.433 179.312 176.870 0.014 0.000 1.105 126 L CA 1.338 56.177 54.840 -0.002 0.000 0.775 126 L CB -0.543 41.518 42.059 0.004 0.000 0.913 126 L HN 0.468 nan 8.230 nan 0.000 0.440 127 T N -3.411 111.146 114.554 0.005 0.000 3.035 127 T HA -0.140 4.210 4.350 0.000 0.000 0.268 127 T C 1.550 176.260 174.700 0.017 0.000 1.109 127 T CA 0.710 62.817 62.100 0.011 0.000 1.119 127 T CB -0.146 68.725 68.868 0.005 0.000 0.900 127 T HN 0.264 nan 8.240 nan 0.000 0.503 128 K N 0.386 120.793 120.400 0.013 0.000 2.437 128 K HA 0.367 4.687 4.320 0.000 0.000 0.198 128 K C 0.880 177.517 176.600 0.062 0.000 1.024 128 K CA -0.066 56.234 56.287 0.022 0.000 1.148 128 K CB 0.104 32.600 32.500 -0.006 0.000 0.860 128 K HN 0.379 nan 8.250 nan 0.000 0.515 129 L N 1.050 122.326 121.223 0.088 0.000 2.700 129 L HA 0.146 4.486 4.340 0.000 0.000 0.234 129 L C -0.096 176.888 176.870 0.190 0.000 1.156 129 L CA -0.244 54.715 54.840 0.199 0.000 0.946 129 L CB 0.753 42.917 42.059 0.174 0.000 1.216 129 L HN -0.132 nan 8.230 nan 0.000 0.493 130 V N 0.611 120.579 119.914 0.090 0.000 2.583 130 V HA 0.134 4.254 4.120 0.000 0.000 0.287 130 V C 1.013 177.107 176.094 0.000 0.000 1.051 130 V CA 0.213 62.525 62.300 0.021 0.000 1.010 130 V CB 1.967 33.795 31.823 0.008 0.000 0.988 130 V HN 0.168 nan 8.190 nan 0.000 0.478 131 I N 2.616 123.134 120.570 -0.088 0.000 3.649 131 I HA 0.272 4.442 4.170 0.000 0.000 0.234 131 I C 1.310 177.380 176.117 -0.078 0.000 1.053 131 I CA 0.667 61.901 61.300 -0.111 0.000 1.538 131 I CB -0.051 37.789 38.000 -0.266 0.000 1.445 131 I HN 0.669 nan 8.210 nan 0.000 0.464 132 E N 3.017 123.157 120.200 -0.099 0.000 2.081 132 E HA 0.412 4.762 4.350 0.000 0.000 0.276 132 E C -2.584 173.981 176.600 -0.059 0.000 0.950 132 E CA -2.282 54.077 56.400 -0.068 0.000 0.776 132 E CB -0.218 29.439 29.700 -0.070 0.000 1.094 132 E HN 0.068 nan 8.360 nan 0.000 0.402 133 P HA 0.172 nan 4.420 nan 0.000 0.262 133 P C 1.270 178.552 177.300 -0.030 0.000 1.182 133 P CA 1.774 64.856 63.100 -0.029 0.000 0.761 133 P CB 1.160 32.850 31.700 -0.017 0.000 0.795 134 G N 1.391 110.174 108.800 -0.028 0.000 2.302 134 G HA2 -0.409 3.551 3.960 0.000 0.000 0.263 134 G HA3 -0.409 3.551 3.960 0.000 0.000 0.263 134 G C 1.122 175.998 174.900 -0.039 0.000 0.995 134 G CA 1.092 46.176 45.100 -0.027 0.000 0.622 134 G HN 0.819 nan 8.290 nan 0.000 0.538 135 K N -0.818 119.552 120.400 -0.051 0.000 2.286 135 K HA 0.739 5.059 4.320 0.000 0.000 0.203 135 K C 1.207 177.754 176.600 -0.087 0.000 1.078 135 K CA 2.016 58.266 56.287 -0.062 0.000 0.957 135 K CB 0.134 32.601 32.500 -0.056 0.000 1.018 135 K HN 2.040 nan 8.250 nan 0.000 0.484 136 S N -0.333 115.303 115.700 -0.107 0.000 2.572 136 S HA 0.630 5.100 4.470 0.000 0.000 0.274 136 S C -0.560 173.928 174.600 -0.187 0.000 1.150 136 S CA -0.077 58.030 58.200 -0.155 0.000 0.944 136 S CB 0.845 63.937 63.200 -0.181 0.000 1.071 136 S HN 1.180 nan 8.310 nan 0.000 0.479 137 V N -0.877 118.917 119.914 -0.201 0.000 3.130 137 V HA 0.806 4.926 4.120 0.000 0.000 0.310 137 V C -1.325 174.654 176.094 -0.191 0.000 1.158 137 V CA -1.512 60.681 62.300 -0.177 0.000 1.029 137 V CB 0.898 32.680 31.823 -0.068 0.000 1.057 137 V HN 0.986 nan 8.190 nan 0.000 0.436 138 W N 0.445 121.729 121.300 -0.027 0.000 2.272 138 W HA 0.619 5.279 4.660 -0.000 0.000 0.318 138 W C 0.312 176.799 176.519 -0.053 0.000 1.255 138 W CA -0.031 57.303 57.345 -0.018 0.000 1.200 138 W CB 1.450 30.905 29.460 -0.010 0.000 1.170 138 W HN 0.623 nan 8.180 nan 0.000 0.549 139 T N 3.167 117.860 114.554 0.231 0.000 2.749 139 T HA 0.314 4.664 4.350 0.000 0.000 0.287 139 T C -0.454 174.251 174.700 0.008 0.000 0.970 139 T CA -0.636 61.461 62.100 -0.005 0.000 0.980 139 T CB 0.791 69.556 68.868 -0.171 0.000 0.924 139 T HN 0.060 nan 8.240 nan 0.000 0.456 140 V N 4.458 124.324 119.914 -0.080 0.000 2.334 140 V HA 0.250 4.370 4.120 0.000 0.000 0.267 140 V C -0.589 175.462 176.094 -0.073 0.000 1.040 140 V CA -1.012 61.273 62.300 -0.025 0.000 0.866 140 V CB -0.029 31.776 31.823 -0.031 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.697 127.035 121.300 0.063 0.000 2.387 141 W HA 0.531 5.191 4.660 0.000 0.000 0.310 141 W C -0.195 176.356 176.519 0.053 0.000 1.181 141 W CA -0.472 56.911 57.345 0.063 0.000 1.333 141 W CB 0.914 30.414 29.460 0.068 0.000 1.286 141 W HN 0.374 nan 8.180 nan 0.000 0.455 142 L N 5.637 127.009 121.223 0.248 0.000 2.276 142 L HA 0.433 4.773 4.340 0.000 0.000 0.286 142 L C -0.723 176.270 176.870 0.205 0.000 1.024 142 L CA -0.292 54.654 54.840 0.177 0.000 0.826 142 L CB 0.444 42.565 42.059 0.104 0.000 1.211 142 L HN 0.285 nan 8.230 nan 0.000 0.422 143 D N 5.088 125.613 120.400 0.208 0.000 2.344 143 D HA 0.358 4.998 4.640 0.000 0.000 0.239 143 D C -0.912 175.552 176.300 0.273 0.000 1.064 143 D CA -0.148 54.004 54.000 0.254 0.000 0.829 143 D CB 2.526 43.491 40.800 0.274 0.000 1.129 143 D HN 0.246 nan 8.370 nan 0.000 0.506 144 V N 3.508 123.580 119.914 0.264 0.000 2.357 144 V HA 0.217 4.337 4.120 0.000 0.000 0.284 144 V C -0.916 175.320 176.094 0.237 0.000 1.018 144 V CA -0.713 61.715 62.300 0.214 0.000 0.841 144 V CB 0.797 32.681 31.823 0.101 0.000 0.991 144 V HN 0.390 nan 8.190 nan 0.000 0.437 145 Y N 3.338 123.651 120.300 0.021 0.000 2.356 145 Y HA 0.473 5.023 4.550 -0.000 0.000 0.334 145 Y C 0.212 176.111 175.900 -0.001 0.000 0.958 145 Y CA -0.886 57.225 58.100 0.018 0.000 1.196 145 Y CB 1.952 40.427 38.460 0.026 0.000 1.137 145 Y HN 0.402 nan 8.280 nan 0.000 0.485 146 V N 6.521 126.451 119.914 0.028 0.000 2.405 146 V HA 0.053 4.173 4.120 0.000 0.000 0.264 146 V C 0.890 177.010 176.094 0.043 0.000 1.048 146 V CA 0.248 62.548 62.300 -0.000 0.000 0.966 146 V CB 0.433 32.216 31.823 -0.068 0.000 1.015 146 V HN 0.829 nan 8.190 nan 0.000 0.477 147 L N 2.375 123.625 121.223 0.045 0.000 2.408 147 L HA 0.384 4.724 4.340 0.000 0.000 0.215 147 L C 0.346 177.248 176.870 0.054 0.000 1.081 147 L CA 0.578 55.455 54.840 0.062 0.000 0.840 147 L CB 0.299 42.386 42.059 0.046 0.000 1.002 147 L HN 0.556 nan 8.230 nan 0.000 0.468 148 D N -1.009 119.412 120.400 0.035 0.000 2.736 148 D HA 0.166 4.806 4.640 0.000 0.000 0.243 148 D C -1.519 174.816 176.300 0.059 0.000 1.304 148 D CA -0.438 53.595 54.000 0.054 0.000 0.934 148 D CB 1.218 42.035 40.800 0.028 0.000 1.382 148 D HN -0.089 nan 8.370 nan 0.000 0.571 149 Y N 2.271 122.575 120.300 0.007 0.000 2.595 149 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 149 Y C 1.220 177.123 175.900 0.006 0.000 1.025 149 Y CA -0.120 57.983 58.100 0.006 0.000 1.295 149 Y CB 1.004 39.466 38.460 0.003 0.000 1.147 149 Y HN 0.556 nan 8.280 nan 0.000 0.515 150 G N 2.814 111.681 108.800 0.112 0.000 3.774 150 G HA2 0.443 4.403 3.960 0.000 0.000 0.287 150 G HA3 0.443 4.403 3.960 0.000 0.000 0.287 150 G C 0.221 175.178 174.900 0.096 0.000 1.030 150 G CA 0.060 45.226 45.100 0.110 0.000 0.824 150 G HN 1.049 nan 8.290 nan 0.000 0.518 151 G N 0.469 109.345 108.800 0.128 0.000 2.719 151 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 151 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 151 G C 0.028 174.922 174.900 -0.011 0.000 1.201 151 G CA 0.017 45.178 45.100 0.100 0.000 0.768 151 G HN 1.272 nan 8.290 nan 0.000 0.629 152 N N -0.828 117.872 118.700 0.000 0.000 2.725 152 N HA -0.184 4.556 4.740 0.000 0.000 0.251 152 N C 1.507 176.976 175.510 -0.068 0.000 1.031 152 N CA 1.692 54.729 53.050 -0.022 0.000 0.720 152 N CB -0.966 37.510 38.487 -0.019 0.000 0.930 152 N HN 1.410 nan 8.380 nan 0.000 0.543 153 V N -0.049 119.764 119.914 -0.169 0.000 2.332 153 V HA -0.254 3.866 4.120 0.000 0.000 0.248 153 V C 2.349 178.379 176.094 -0.106 0.000 1.055 153 V CA 1.913 64.067 62.300 -0.243 0.000 1.038 153 V CB -0.482 31.049 31.823 -0.486 0.000 0.651 153 V HN 0.570 nan 8.190 nan 0.000 0.450 154 L N 0.664 121.855 121.223 -0.054 0.000 1.990 154 L HA -0.226 4.114 4.340 0.000 0.000 0.213 154 L C 2.107 178.987 176.870 0.016 0.000 1.072 154 L CA 2.348 57.180 54.840 -0.013 0.000 0.755 154 L CB -1.034 41.026 42.059 0.001 0.000 0.889 154 L HN 0.338 nan 8.230 nan 0.000 0.432 155 D N -0.174 120.255 120.400 0.049 0.000 2.149 155 D HA -0.154 4.486 4.640 0.000 0.000 0.198 155 D C 2.180 178.520 176.300 0.066 0.000 0.990 155 D CA 1.499 55.559 54.000 0.100 0.000 0.839 155 D CB -0.314 40.614 40.800 0.214 0.000 0.948 155 D HN 0.536 nan 8.370 nan 0.000 0.460 156 A N 0.073 122.913 122.820 0.033 0.000 1.930 156 A HA -0.147 4.173 4.320 0.000 0.000 0.217 156 A C 2.446 180.026 177.584 -0.007 0.000 1.175 156 A CA 1.007 53.045 52.037 0.003 0.000 0.627 156 A CB -0.827 18.156 19.000 -0.029 0.000 0.815 156 A HN 0.341 nan 8.150 nan 0.000 0.443 157 C N -1.051 118.243 119.300 -0.010 0.000 2.446 157 C HA -0.063 4.397 4.460 0.000 0.000 0.277 157 C C 3.047 178.049 174.990 0.019 0.000 1.275 157 C CA 1.565 60.583 59.018 0.000 0.000 1.727 157 C CB -1.367 26.369 27.740 -0.006 0.000 2.010 157 C HN 0.647 nan 8.230 nan 0.000 0.486 158 T N 1.552 116.121 114.554 0.026 0.000 2.746 158 T HA -0.107 4.243 4.350 0.000 0.000 0.267 158 T C 1.712 176.434 174.700 0.037 0.000 1.039 158 T CA 1.225 63.348 62.100 0.038 0.000 1.142 158 T CB -0.298 68.598 68.868 0.047 0.000 0.866 158 T HN 0.451 nan 8.240 nan 0.000 0.444 159 L N 0.772 122.008 121.223 0.021 0.000 2.017 159 L HA -0.096 4.244 4.340 0.000 0.000 0.208 159 L C 3.071 179.944 176.870 0.006 0.000 1.073 159 L CA 1.307 56.148 54.840 0.002 0.000 0.745 159 L CB -0.699 41.342 42.059 -0.031 0.000 0.894 159 L HN 0.242 nan 8.230 nan 0.000 0.432 160 A N -0.666 122.156 122.820 0.004 0.000 1.877 160 A HA -0.204 4.116 4.320 0.000 0.000 0.216 160 A C 2.509 180.117 177.584 0.041 0.000 1.186 160 A CA 2.151 54.195 52.037 0.012 0.000 0.620 160 A CB -0.674 18.332 19.000 0.010 0.000 0.822 160 A HN 0.379 nan 8.150 nan 0.000 0.443 161 S N -0.440 115.289 115.700 0.049 0.000 2.353 161 S HA -0.148 4.322 4.470 0.000 0.000 0.222 161 S C 1.938 176.586 174.600 0.079 0.000 1.035 161 S CA 1.528 59.764 58.200 0.061 0.000 1.025 161 S CB -0.612 62.622 63.200 0.056 0.000 0.902 161 S HN 0.339 nan 8.310 nan 0.000 0.440 162 V N 2.152 122.123 119.914 0.095 0.000 2.287 162 V HA -0.242 3.878 4.120 0.000 0.000 0.248 162 V C 2.661 178.885 176.094 0.216 0.000 1.053 162 V CA 1.793 64.191 62.300 0.162 0.000 1.027 162 V CB -1.290 30.630 31.823 0.161 0.000 0.646 162 V HN 0.548 nan 8.190 nan 0.000 0.447 163 A N -0.020 122.877 122.820 0.129 0.000 1.883 163 A HA -0.180 4.140 4.320 0.000 0.000 0.217 163 A C 2.433 180.092 177.584 0.125 0.000 1.186 163 A CA 2.363 54.468 52.037 0.114 0.000 0.624 163 A CB -0.887 18.138 19.000 0.040 0.000 0.822 163 A HN 0.602 nan 8.150 nan 0.000 0.444 164 A N -0.423 122.452 122.820 0.090 0.000 1.902 164 A HA -0.030 4.290 4.320 0.000 0.000 0.217 164 A C 2.188 179.805 177.584 0.056 0.000 1.181 164 A CA 1.499 53.579 52.037 0.071 0.000 0.623 164 A CB -0.603 18.436 19.000 0.064 0.000 0.818 164 A HN 0.481 nan 8.150 nan 0.000 0.443 165 L N -2.341 118.912 121.223 0.051 0.000 2.017 165 L HA -0.220 4.120 4.340 0.000 0.000 0.208 165 L C 2.562 179.386 176.870 -0.077 0.000 1.073 165 L CA 1.623 56.445 54.840 -0.030 0.000 0.745 165 L CB -0.699 41.323 42.059 -0.062 0.000 0.894 165 L HN 0.456 nan 8.230 nan 0.000 0.432 166 Y N -0.367 119.923 120.300 -0.017 0.000 2.274 166 Y HA -0.237 4.313 4.550 -0.000 0.000 0.290 166 Y C 2.517 178.400 175.900 -0.028 0.000 1.145 166 Y CA 1.576 59.663 58.100 -0.021 0.000 1.203 166 Y CB -0.317 38.141 38.460 -0.004 0.000 0.984 166 Y HN 0.288 nan 8.280 nan 0.000 0.533 167 N N -0.239 118.531 118.700 0.117 0.000 2.515 167 N HA -0.068 4.672 4.740 0.000 0.000 0.185 167 N C -0.266 175.241 175.510 -0.005 0.000 1.109 167 N CA 0.283 53.368 53.050 0.058 0.000 0.903 167 N CB 0.113 38.637 38.487 0.062 0.000 0.969 167 N HN 0.121 nan 8.380 nan 0.000 0.450 168 T N 1.745 116.273 114.554 -0.043 0.000 2.834 168 T HA 0.102 4.452 4.350 0.000 0.000 0.298 168 T C -0.029 174.568 174.700 -0.171 0.000 0.966 168 T CA 0.245 62.285 62.100 -0.100 0.000 1.141 168 T CB 1.035 69.829 68.868 -0.123 0.000 0.905 168 T HN 0.020 nan 8.240 nan 0.000 0.535 169 K N 2.407 122.670 120.400 -0.229 0.000 2.183 169 K HA 0.517 4.837 4.320 0.000 0.000 0.274 169 K C -0.596 175.647 176.600 -0.594 0.000 1.009 169 K CA -0.465 55.588 56.287 -0.391 0.000 0.888 169 K CB 1.221 33.453 32.500 -0.446 0.000 1.078 169 K HN 0.315 nan 8.250 nan 0.000 0.459 170 V N 4.303 123.882 119.914 -0.559 0.000 2.472 170 V HA 0.355 4.475 4.120 0.000 0.000 0.290 170 V C -0.562 175.215 176.094 -0.528 0.000 1.037 170 V CA -0.802 61.153 62.300 -0.576 0.000 0.908 170 V CB 0.555 32.103 31.823 -0.458 0.000 0.985 170 V HN 0.577 nan 8.190 nan 0.000 0.454 171 Y N 1.466 121.705 120.300 -0.101 0.000 2.545 171 Y HA 0.623 5.173 4.550 0.000 0.000 0.324 171 Y C 0.835 176.822 175.900 0.144 0.000 1.220 171 Y CA -0.670 57.455 58.100 0.043 0.000 1.290 171 Y CB 0.708 39.212 38.460 0.072 0.000 1.355 171 Y HN 0.609 nan 8.280 nan 0.000 0.516 172 K N 0.328 120.911 120.400 0.306 0.000 2.326 172 K HA 0.527 4.847 4.320 0.000 0.000 0.275 172 K C -0.932 175.801 176.600 0.223 0.000 1.018 172 K CA -0.446 55.968 56.287 0.212 0.000 0.962 172 K CB -0.084 32.502 32.500 0.144 0.000 0.953 172 K HN 0.501 nan 8.250 nan 0.000 0.475 173 V N 1.853 121.870 119.914 0.171 0.000 2.328 173 V HA 0.547 4.667 4.120 0.000 0.000 0.278 173 V C 0.526 176.651 176.094 0.051 0.000 1.021 173 V CA -0.668 61.696 62.300 0.106 0.000 0.838 173 V CB 0.702 32.563 31.823 0.063 0.000 0.999 173 V HN 0.989 nan 8.190 nan 0.000 0.447 174 E N 3.072 123.293 120.200 0.035 0.000 2.152 174 E HA 0.643 4.993 4.350 0.000 0.000 0.285 174 E C 0.064 176.661 176.600 -0.005 0.000 1.043 174 E CA 0.212 56.623 56.400 0.017 0.000 0.839 174 E CB 1.147 30.858 29.700 0.018 0.000 1.069 174 E HN 1.020 nan 8.360 nan 0.000 0.399 181 S N 0.284 115.963 115.700 -0.035 0.000 2.536 181 S HA 0.825 5.295 4.470 0.000 0.000 0.287 181 S C -0.673 173.933 174.600 0.010 0.000 1.101 181 S CA -0.294 57.898 58.200 -0.014 0.000 0.950 181 S CB 1.738 64.934 63.200 -0.006 0.000 1.056 181 S HN 1.526 nan 8.310 nan 0.000 0.481 182 V N 3.355 123.289 119.914 0.034 0.000 2.394 182 V HA 0.421 4.541 4.120 0.000 0.000 0.282 182 V C 0.303 176.430 176.094 0.054 0.000 1.031 182 V CA -0.984 61.375 62.300 0.098 0.000 0.881 182 V CB 1.197 33.118 31.823 0.163 0.000 0.982 182 V HN 0.917 nan 8.190 nan 0.000 0.451 183 N N 4.202 122.950 118.700 0.080 0.000 2.558 183 N HA 0.217 4.957 4.740 0.000 0.000 0.233 183 N C 0.646 176.154 175.510 -0.003 0.000 1.038 183 N CA -0.475 52.597 53.050 0.036 0.000 0.934 183 N CB 0.609 39.131 38.487 0.058 0.000 1.175 183 N HN 0.598 nan 8.380 nan 0.000 0.512 184 K N 1.655 121.954 120.400 -0.168 0.000 2.525 184 K HA -0.015 4.305 4.320 0.000 0.000 0.192 184 K C 0.145 176.561 176.600 -0.307 0.000 1.029 184 K CA 0.379 56.342 56.287 -0.540 0.000 1.029 184 K CB 0.062 32.214 32.500 -0.581 0.000 0.814 184 K HN 0.605 nan 8.250 nan 0.000 0.503 185 N N -0.544 118.132 118.700 -0.040 0.000 2.235 185 N HA 0.008 4.748 4.740 0.000 0.000 0.231 185 N C -0.502 175.079 175.510 0.118 0.000 1.177 185 N CA -0.040 53.043 53.050 0.055 0.000 0.874 185 N CB 0.362 38.858 38.487 0.014 0.000 1.097 185 N HN 0.025 nan 8.380 nan 0.000 0.518 186 E N 0.441 120.748 120.200 0.177 0.000 2.207 186 E HA 0.497 4.847 4.350 0.000 0.000 0.250 186 E C -0.932 175.800 176.600 0.221 0.000 0.890 186 E CA -0.865 55.630 56.400 0.159 0.000 0.749 186 E CB 0.862 30.628 29.700 0.109 0.000 1.193 186 E HN 0.163 nan 8.360 nan 0.000 0.423 187 V N 3.406 123.396 119.914 0.128 0.000 2.470 187 V HA 0.059 4.179 4.120 0.000 0.000 0.276 187 V C 1.309 177.378 176.094 -0.043 0.000 1.040 187 V CA 0.087 62.359 62.300 -0.048 0.000 1.008 187 V CB 1.145 32.900 31.823 -0.112 0.000 0.990 187 V HN 0.754 nan 8.190 nan 0.000 0.477 188 V N 4.258 124.130 119.914 -0.070 0.000 2.795 188 V HA 0.457 4.577 4.120 0.000 0.000 0.243 188 V C 1.105 177.165 176.094 -0.057 0.000 1.069 188 V CA 1.633 63.917 62.300 -0.027 0.000 1.089 188 V CB 0.489 32.328 31.823 0.028 0.000 0.756 188 V HN 1.029 nan 8.190 nan 0.000 0.471 189 G N -0.903 107.827 108.800 -0.117 0.000 2.435 189 G HA2 0.360 4.320 3.960 0.000 0.000 0.296 189 G HA3 0.360 4.320 3.960 0.000 0.000 0.296 189 G C -1.526 173.275 174.900 -0.165 0.000 1.240 189 G CA -0.621 44.412 45.100 -0.113 0.000 0.872 189 G HN 0.020 nan 8.290 nan 0.000 0.480 190 K N -0.752 119.561 120.400 -0.145 0.000 2.346 190 K HA 0.638 4.958 4.320 0.000 0.000 0.238 190 K C -1.012 175.470 176.600 -0.196 0.000 1.039 190 K CA -0.945 55.241 56.287 -0.168 0.000 0.861 190 K CB 2.068 34.498 32.500 -0.117 0.000 1.278 190 K HN 0.191 nan 8.250 nan 0.000 0.460 191 L N 2.904 123.991 121.223 -0.226 0.000 2.461 191 L HA 0.118 4.458 4.340 0.000 0.000 0.272 191 L C -1.920 174.820 176.870 -0.216 0.000 1.197 191 L CA -1.560 53.137 54.840 -0.238 0.000 0.836 191 L CB -0.257 41.648 42.059 -0.258 0.000 1.105 191 L HN 0.411 nan 8.230 nan 0.000 0.477 192 P HA 0.125 nan 4.420 nan 0.000 0.249 192 P C -0.862 176.319 177.300 -0.198 0.000 1.737 192 P CA 0.031 63.041 63.100 -0.149 0.000 1.128 192 P CB -0.185 31.456 31.700 -0.098 0.000 1.942 193 L N 3.066 124.132 121.223 -0.262 0.000 2.282 193 L HA 0.322 4.662 4.340 0.000 0.000 0.288 193 L C 1.585 178.303 176.870 -0.253 0.000 1.033 193 L CA -0.571 54.067 54.840 -0.336 0.000 0.807 193 L CB 1.018 42.678 42.059 -0.666 0.000 1.209 193 L HN 0.044 nan 8.230 nan 0.000 0.423 194 N N 1.911 120.392 118.700 -0.365 0.000 2.290 194 N HA 0.000 4.740 4.740 0.000 0.000 0.179 194 N C -0.807 174.502 175.510 -0.336 0.000 1.016 194 N CA 0.933 53.692 53.050 -0.486 0.000 0.871 194 N CB 0.309 38.248 38.487 -0.914 0.000 0.987 194 N HN 0.551 nan 8.380 nan 0.000 0.431 195 Y N -2.880 117.504 120.300 0.140 0.000 2.687 195 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 195 Y C -2.973 173.087 175.900 0.267 0.000 1.189 195 Y CA -2.503 55.714 58.100 0.196 0.000 1.097 195 Y CB -0.035 38.487 38.460 0.104 0.000 1.342 195 Y HN -0.209 nan 8.280 nan 0.000 0.461 196 P HA 0.437 nan 4.420 nan 0.000 0.275 196 P C -0.949 176.519 177.300 0.279 0.000 1.266 196 P CA -0.250 63.046 63.100 0.327 0.000 0.793 196 P CB 2.045 33.789 31.700 0.073 0.000 1.074 197 V N -0.249 119.783 119.914 0.195 0.000 2.888 197 V HA 0.381 4.501 4.120 0.000 0.000 0.309 197 V C -0.169 175.988 176.094 0.105 0.000 1.114 197 V CA -0.707 61.682 62.300 0.149 0.000 0.940 197 V CB 2.452 34.373 31.823 0.164 0.000 1.021 197 V HN 0.511 nan 8.190 nan 0.000 0.426 198 V N 1.131 121.110 119.914 0.107 0.000 2.823 198 V HA 0.835 4.955 4.120 0.000 0.000 0.312 198 V C -0.377 175.800 176.094 0.138 0.000 1.072 198 V CA -0.458 61.900 62.300 0.096 0.000 0.937 198 V CB 2.067 33.925 31.823 0.059 0.000 1.013 198 V HN 0.781 nan 8.190 nan 0.000 0.430 199 T N 4.709 119.337 114.554 0.123 0.000 2.779 199 T HA 0.753 5.103 4.350 0.000 0.000 0.280 199 T C -0.642 174.187 174.700 0.215 0.000 0.987 199 T CA 0.020 62.206 62.100 0.143 0.000 0.966 199 T CB 1.116 70.035 68.868 0.085 0.000 0.933 199 T HN 0.585 nan 8.240 nan 0.000 0.442 200 I N 2.609 123.356 120.570 0.295 0.000 2.389 200 I HA 0.332 4.502 4.170 0.000 0.000 0.288 200 I C 0.167 176.464 176.117 0.301 0.000 0.999 200 I CA -0.092 61.427 61.300 0.366 0.000 1.129 200 I CB 1.878 40.126 38.000 0.414 0.000 1.288 200 I HN 0.498 nan 8.210 nan 0.000 0.444 201 S N 5.044 120.869 115.700 0.208 0.000 2.442 201 S HA 0.627 5.097 4.470 0.000 0.000 0.297 201 S C -0.372 174.284 174.600 0.093 0.000 1.131 201 S CA -0.618 57.655 58.200 0.121 0.000 1.092 201 S CB 1.329 64.564 63.200 0.058 0.000 0.998 201 S HN 0.282 nan 8.310 nan 0.000 0.478 202 V N 2.924 122.917 119.914 0.130 0.000 2.409 202 V HA 0.688 4.808 4.120 0.000 0.000 0.291 202 V C 0.179 176.317 176.094 0.074 0.000 1.020 202 V CA -0.766 61.595 62.300 0.102 0.000 0.848 202 V CB 1.262 33.186 31.823 0.169 0.000 0.990 202 V HN 0.960 nan 8.190 nan 0.000 0.430 203 A N 4.272 127.117 122.820 0.042 0.000 2.306 203 A HA 0.783 5.103 4.320 0.000 0.000 0.314 203 A C -0.211 177.413 177.584 0.067 0.000 1.164 203 A CA -0.658 51.410 52.037 0.053 0.000 0.822 203 A CB 0.999 20.031 19.000 0.054 0.000 1.130 203 A HN 0.793 nan 8.150 nan 0.000 0.496 204 K N 2.108 122.554 120.400 0.077 0.000 2.264 204 K HA 0.516 4.836 4.320 0.000 0.000 0.277 204 K C -1.526 175.148 176.600 0.123 0.000 1.067 204 K CA -0.017 56.323 56.287 0.088 0.000 0.900 204 K CB 0.723 33.261 32.500 0.064 0.000 1.124 204 K HN 0.315 nan 8.250 nan 0.000 0.469 205 V N 5.212 125.244 119.914 0.195 0.000 2.444 205 V HA 0.260 4.380 4.120 0.000 0.000 0.294 205 V C 0.339 176.613 176.094 0.299 0.000 1.022 205 V CA -0.503 61.954 62.300 0.262 0.000 0.850 205 V CB 0.794 32.876 31.823 0.431 0.000 0.992 205 V HN 1.118 nan 8.190 nan 0.000 0.426 206 D N 3.499 124.012 120.400 0.189 0.000 3.771 206 D HA -0.295 4.345 4.640 0.000 0.000 0.145 206 D C 1.329 177.661 176.300 0.052 0.000 0.892 206 D CA 2.327 56.415 54.000 0.147 0.000 1.080 206 D CB -0.181 40.775 40.800 0.259 0.000 0.498 206 D HN 0.805 nan 8.370 nan 0.000 0.499 207 K N -0.079 120.260 120.400 -0.101 0.000 2.437 207 K HA 0.213 4.533 4.320 0.000 0.000 0.205 207 K C -0.425 175.889 176.600 -0.477 0.000 1.026 207 K CA -0.175 55.923 56.287 -0.315 0.000 1.153 207 K CB 0.160 32.420 32.500 -0.401 0.000 0.863 207 K HN 0.365 nan 8.250 nan 0.000 0.502 208 Y N 0.828 121.172 120.300 0.073 0.000 2.468 208 Y HA 0.457 5.007 4.550 -0.000 0.000 0.342 208 Y C -0.221 175.668 175.900 -0.018 0.000 1.021 208 Y CA -1.280 56.832 58.100 0.021 0.000 1.079 208 Y CB 1.635 40.113 38.460 0.030 0.000 1.226 208 Y HN -0.145 nan 8.280 nan 0.000 0.460 209 L N 2.914 124.188 121.223 0.085 0.000 2.322 209 L HA 0.736 5.076 4.340 0.000 0.000 0.281 209 L C -1.022 175.810 176.870 -0.063 0.000 1.014 209 L CA -0.960 53.893 54.840 0.022 0.000 0.815 209 L CB 1.638 43.711 42.059 0.022 0.000 1.247 209 L HN 0.353 nan 8.230 nan 0.000 0.421 210 V N 3.721 123.587 119.914 -0.080 0.000 2.577 210 V HA 0.359 4.479 4.120 0.000 0.000 0.303 210 V C -0.198 175.832 176.094 -0.106 0.000 1.042 210 V CA -0.616 61.585 62.300 -0.165 0.000 0.872 210 V CB 2.713 34.380 31.823 -0.260 0.000 0.998 210 V HN 0.396 nan 8.190 nan 0.000 0.423 211 V N 4.245 124.079 119.914 -0.134 0.000 2.546 211 V HA 0.325 4.445 4.120 0.000 0.000 0.284 211 V C 0.356 176.268 176.094 -0.304 0.000 1.050 211 V CA 0.047 62.246 62.300 -0.168 0.000 0.981 211 V CB 1.203 32.941 31.823 -0.141 0.000 0.990 211 V HN 1.140 nan 8.190 nan 0.000 0.474 212 D N 4.111 124.281 120.400 -0.384 0.000 3.082 212 D HA -0.118 4.522 4.640 0.000 0.000 0.234 212 D C -2.334 173.841 176.300 -0.209 0.000 1.159 212 D CA -0.080 53.647 54.000 -0.454 0.000 0.875 212 D CB -0.040 40.163 40.800 -0.996 0.000 0.946 212 D HN 0.395 nan 8.370 nan 0.000 0.411 213 P HA 0.137 nan 4.420 nan 0.000 0.271 213 P C 0.047 177.349 177.300 0.002 0.000 1.220 213 P CA -0.136 62.952 63.100 -0.019 0.000 0.768 213 P CB 0.755 32.468 31.700 0.022 0.000 0.848 214 D N 2.845 123.260 120.400 0.025 0.000 2.447 214 D HA -0.006 4.634 4.640 0.000 0.000 0.265 214 D C 1.328 177.667 176.300 0.064 0.000 1.250 214 D CA -0.525 53.499 54.000 0.039 0.000 1.046 214 D CB -0.123 40.699 40.800 0.037 0.000 1.095 214 D HN 0.057 nan 8.370 nan 0.000 0.555 215 L N 0.003 121.270 121.223 0.072 0.000 1.989 215 L HA -0.159 4.181 4.340 0.000 0.000 0.211 215 L C 1.625 178.528 176.870 0.056 0.000 1.071 215 L CA 2.027 56.918 54.840 0.085 0.000 0.749 215 L CB -0.977 41.131 42.059 0.082 0.000 0.890 215 L HN 0.387 nan 8.230 nan 0.000 0.431 216 D N -0.610 119.814 120.400 0.040 0.000 2.123 216 D HA -0.192 4.448 4.640 0.000 0.000 0.196 216 D C 2.153 178.472 176.300 0.032 0.000 0.992 216 D CA 1.354 55.367 54.000 0.022 0.000 0.833 216 D CB 0.030 40.834 40.800 0.007 0.000 0.954 216 D HN 0.485 nan 8.370 nan 0.000 0.455 217 E N 0.498 120.735 120.200 0.061 0.000 2.077 217 E HA -0.145 4.205 4.350 0.000 0.000 0.193 217 E C 2.014 178.665 176.600 0.086 0.000 0.989 217 E CA 0.702 57.162 56.400 0.100 0.000 0.800 217 E CB 0.004 29.794 29.700 0.151 0.000 0.746 217 E HN 0.368 nan 8.360 nan 0.000 0.452 218 E N 0.231 120.475 120.200 0.073 0.000 2.153 218 E HA -0.154 4.196 4.350 0.000 0.000 0.194 218 E C 2.141 178.771 176.600 0.050 0.000 0.988 218 E CA 1.275 57.716 56.400 0.069 0.000 0.811 218 E CB 0.011 29.764 29.700 0.088 0.000 0.746 218 E HN 0.202 nan 8.360 nan 0.000 0.466 219 S N 0.653 116.375 115.700 0.036 0.000 2.489 219 S HA -0.075 4.395 4.470 0.000 0.000 0.228 219 S C 1.942 176.551 174.600 0.015 0.000 0.995 219 S CA 0.664 58.873 58.200 0.016 0.000 0.934 219 S CB -0.427 62.774 63.200 0.002 0.000 0.771 219 S HN 0.431 nan 8.310 nan 0.000 0.522 220 I N -0.913 119.672 120.570 0.024 0.000 4.057 220 I HA 0.384 4.554 4.170 0.000 0.000 0.334 220 I C 0.808 176.953 176.117 0.046 0.000 1.308 220 I CA -0.777 60.536 61.300 0.021 0.000 1.125 220 I CB -0.131 37.867 38.000 -0.004 0.000 1.034 220 I HN 0.237 nan 8.210 nan 0.000 0.401 221 M N 0.572 120.210 119.600 0.063 0.000 2.240 221 M HA 0.266 4.746 4.480 0.000 0.000 0.333 221 M C 0.027 176.361 176.300 0.057 0.000 1.110 221 M CA 0.326 55.673 55.300 0.080 0.000 1.173 221 M CB 0.709 33.358 32.600 0.082 0.000 1.458 221 M HN -0.112 nan 8.290 nan 0.000 0.458 222 D N 1.741 122.177 120.400 0.060 0.000 2.103 222 D HA 0.251 4.891 4.640 0.000 0.000 0.199 222 D C 0.393 176.714 176.300 0.034 0.000 0.978 222 D CA 1.636 55.661 54.000 0.042 0.000 0.829 222 D CB 0.159 40.984 40.800 0.042 0.000 0.981 222 D HN 0.749 nan 8.370 nan 0.000 0.464 223 A N -0.699 122.145 122.820 0.039 0.000 2.566 223 A HA 0.551 4.871 4.320 0.000 0.000 0.290 223 A C -1.393 176.212 177.584 0.034 0.000 1.071 223 A CA -0.849 51.205 52.037 0.028 0.000 0.658 223 A CB 1.348 20.358 19.000 0.018 0.000 1.285 223 A HN 0.047 nan 8.150 nan 0.000 0.427 224 K N 0.066 120.478 120.400 0.021 0.000 2.400 224 K HA 0.891 5.211 4.320 0.000 0.000 0.246 224 K C -1.385 175.207 176.600 -0.014 0.000 0.995 224 K CA -0.670 55.630 56.287 0.020 0.000 0.840 224 K CB 2.314 34.829 32.500 0.025 0.000 1.293 224 K HN 0.907 nan 8.250 nan 0.000 0.445 225 I N 0.977 121.535 120.570 -0.020 0.000 2.533 225 I HA 0.302 4.472 4.170 0.000 0.000 0.290 225 I C -1.572 174.428 176.117 -0.195 0.000 1.056 225 I CA -0.426 60.786 61.300 -0.146 0.000 1.057 225 I CB 2.359 40.264 38.000 -0.158 0.000 1.240 225 I HN 0.780 nan 8.210 nan 0.000 0.423 226 S N 6.983 122.490 115.700 -0.321 0.000 2.456 226 S HA 0.611 5.081 4.470 0.000 0.000 0.316 226 S C -0.937 173.436 174.600 -0.379 0.000 1.089 226 S CA -0.337 57.750 58.200 -0.190 0.000 1.101 226 S CB 0.814 63.962 63.200 -0.085 0.000 0.995 226 S HN 0.377 nan 8.310 nan 0.000 0.468 227 F N 1.332 121.272 119.950 -0.016 0.000 2.469 227 F HA 0.503 5.030 4.527 0.000 0.000 0.332 227 F C 0.782 176.437 175.800 -0.242 0.000 1.103 227 F CA -0.578 57.321 58.000 -0.169 0.000 0.979 227 F CB 1.713 40.617 39.000 -0.161 0.000 1.137 227 F HN 0.338 nan 8.300 nan 0.000 0.463 228 S N 2.471 118.043 115.700 -0.212 0.000 2.454 228 S HA 0.629 5.099 4.470 0.000 0.000 0.306 228 S C -1.387 173.008 174.600 -0.342 0.000 1.100 228 S CA -0.578 57.529 58.200 -0.155 0.000 1.087 228 S CB 0.581 63.742 63.200 -0.065 0.000 1.019 228 S HN 0.419 nan 8.310 nan 0.000 0.480 229 Y N 0.815 121.151 120.300 0.059 0.000 2.462 229 Y HA 0.452 5.002 4.550 0.000 0.000 0.346 229 Y C 0.995 176.878 175.900 -0.029 0.000 0.976 229 Y CA -0.994 57.114 58.100 0.013 0.000 1.044 229 Y CB 1.556 40.017 38.460 0.002 0.000 1.230 229 Y HN 0.622 nan 8.280 nan 0.000 0.455 230 T N -1.317 113.276 114.554 0.065 0.000 2.847 230 T HA 0.265 4.615 4.350 0.000 0.000 0.279 230 T C -2.174 172.454 174.700 -0.120 0.000 0.984 230 T CA -2.128 59.887 62.100 -0.141 0.000 0.988 230 T CB 1.497 70.118 68.868 -0.411 0.000 1.040 230 T HN 0.301 nan 8.240 nan 0.000 0.528 231 P HA -0.085 nan 4.420 nan 0.000 0.218 231 P C 1.037 178.274 177.300 -0.105 0.000 1.148 231 P CA 1.013 64.046 63.100 -0.113 0.000 0.822 231 P CB -0.110 31.538 31.700 -0.088 0.000 0.784 232 D N -0.718 119.600 120.400 -0.138 0.000 2.338 232 D HA -0.058 4.582 4.640 0.000 0.000 0.239 232 D C 0.511 176.781 176.300 -0.049 0.000 1.095 232 D CA -0.050 53.900 54.000 -0.084 0.000 0.888 232 D CB -0.647 40.107 40.800 -0.078 0.000 0.899 232 D HN -0.082 nan 8.370 nan 0.000 0.525 233 L N -0.932 120.273 121.223 -0.030 0.000 3.865 233 L HA -0.226 4.114 4.340 0.000 0.000 0.408 233 L C 0.183 177.141 176.870 0.147 0.000 1.209 233 L CA 0.400 55.258 54.840 0.030 0.000 0.940 233 L CB -2.442 39.570 42.059 -0.079 0.000 1.971 233 L HN 0.261 nan 8.230 nan 0.000 0.899 234 K N 0.179 120.641 120.400 0.104 0.000 2.249 234 K HA 0.520 4.840 4.320 0.000 0.000 0.280 234 K C 0.469 177.131 176.600 0.103 0.000 1.033 234 K CA -0.608 55.731 56.287 0.086 0.000 0.946 234 K CB 0.611 33.119 32.500 0.015 0.000 1.005 234 K HN 0.235 nan 8.250 nan 0.000 0.469 235 I N 3.947 124.542 120.570 0.043 0.000 2.529 235 I HA 0.011 4.181 4.170 0.000 0.000 0.284 235 I C 0.621 176.698 176.117 -0.067 0.000 1.082 235 I CA -0.161 61.074 61.300 -0.109 0.000 1.406 235 I CB 1.280 39.243 38.000 -0.062 0.000 1.405 235 I HN 0.437 nan 8.210 nan 0.000 0.548 236 V N 4.246 124.099 119.914 -0.102 0.000 3.432 236 V HA 0.412 4.532 4.120 0.000 0.000 0.290 236 V C 0.229 176.293 176.094 -0.049 0.000 1.591 236 V CA 0.331 62.603 62.300 -0.046 0.000 1.069 236 V CB 1.036 32.847 31.823 -0.019 0.000 0.892 236 V HN 0.955 nan 8.190 nan 0.000 0.436 237 G N 0.459 109.207 108.800 -0.086 0.000 2.633 237 G HA2 0.583 4.543 3.960 0.000 0.000 0.299 237 G HA3 0.583 4.543 3.960 0.000 0.000 0.299 237 G C -1.713 173.107 174.900 -0.133 0.000 1.501 237 G CA -0.405 44.644 45.100 -0.084 0.000 0.887 237 G HN 0.039 nan 8.290 nan 0.000 0.561 238 I N 0.413 120.893 120.570 -0.150 0.000 2.582 238 I HA 0.564 4.734 4.170 0.000 0.000 0.292 238 I C -0.713 175.271 176.117 -0.223 0.000 1.066 238 I CA -0.869 60.267 61.300 -0.273 0.000 1.053 238 I CB 2.691 40.520 38.000 -0.287 0.000 1.241 238 I HN 0.458 nan 8.210 nan 0.000 0.421 239 Q N 5.701 125.340 119.800 -0.268 0.000 2.350 239 Q HA 0.298 4.638 4.340 0.000 0.000 0.255 239 Q C -1.137 174.753 176.000 -0.184 0.000 0.951 239 Q CA -0.636 55.062 55.803 -0.175 0.000 0.751 239 Q CB 1.706 30.376 28.738 -0.114 0.000 1.296 239 Q HN 0.514 nan 8.270 nan 0.000 0.453 240 K N 1.871 122.182 120.400 -0.148 0.000 2.237 240 K HA 0.583 4.903 4.320 0.000 0.000 0.270 240 K C -0.984 175.578 176.600 -0.062 0.000 1.015 240 K CA -0.027 56.197 56.287 -0.105 0.000 0.949 240 K CB 0.993 33.448 32.500 -0.075 0.000 0.976 240 K HN 0.563 nan 8.250 nan 0.000 0.472 241 S N 0.918 116.594 115.700 -0.040 0.000 2.533 241 S HA 0.724 5.194 4.470 0.000 0.000 0.271 241 S C -1.352 173.246 174.600 -0.002 0.000 1.143 241 S CA 0.272 58.461 58.200 -0.018 0.000 0.891 241 S CB 1.470 64.662 63.200 -0.013 0.000 1.105 241 S HN 1.108 nan 8.310 nan 0.000 0.468 242 G N 2.748 111.550 108.800 0.003 0.000 2.459 242 G HA2 -0.022 3.938 3.960 0.000 0.000 0.685 242 G HA3 -0.022 3.938 3.960 0.000 0.000 0.685 242 G C -0.341 174.563 174.900 0.007 0.000 1.303 242 G CA -0.528 44.578 45.100 0.010 0.000 0.907 242 G HN 0.672 nan 8.290 nan 0.000 0.632 243 K N -0.256 120.148 120.400 0.008 0.000 2.504 243 K HA 0.198 4.518 4.320 0.000 0.000 0.195 243 K C 1.536 178.140 176.600 0.007 0.000 1.036 243 K CA 0.932 57.223 56.287 0.005 0.000 0.984 243 K CB 0.179 32.682 32.500 0.005 0.000 0.788 243 K HN 0.776 nan 8.250 nan 0.000 0.488 244 G N -0.006 108.800 108.800 0.010 0.000 2.735 244 G HA2 0.372 4.332 3.960 0.000 0.000 0.301 244 G HA3 0.372 4.332 3.960 0.000 0.000 0.301 244 G C -0.653 174.253 174.900 0.010 0.000 1.279 244 G CA -0.594 44.513 45.100 0.012 0.000 1.019 244 G HN 0.140 nan 8.290 nan 0.000 0.497 245 S N -1.588 114.119 115.700 0.011 0.000 2.766 245 S HA 0.849 5.319 4.470 0.000 0.000 0.307 245 S C -0.396 174.212 174.600 0.015 0.000 1.121 245 S CA -0.708 57.498 58.200 0.010 0.000 0.980 245 S CB 1.904 65.108 63.200 0.007 0.000 1.159 245 S HN 0.655 nan 8.310 nan 0.000 0.546 246 M N 1.905 121.514 119.600 0.015 0.000 2.365 246 M HA 0.362 4.842 4.480 0.000 0.000 0.287 246 M C -0.648 175.663 176.300 0.020 0.000 1.154 246 M CA -0.370 54.943 55.300 0.021 0.000 0.941 246 M CB 2.416 35.033 32.600 0.028 0.000 1.704 246 M HN 1.077 nan 8.290 nan 0.000 0.479 247 S N 2.804 118.515 115.700 0.018 0.000 2.614 247 S HA 0.397 4.867 4.470 0.000 0.000 0.265 247 S C 1.044 175.658 174.600 0.023 0.000 1.303 247 S CA -0.731 57.478 58.200 0.015 0.000 1.000 247 S CB 0.718 63.922 63.200 0.007 0.000 0.935 247 S HN 0.796 nan 8.310 nan 0.000 0.551 248 L N 0.850 122.085 121.223 0.020 0.000 1.990 248 L HA -0.236 4.104 4.340 0.000 0.000 0.213 248 L C 3.051 179.938 176.870 0.028 0.000 1.072 248 L CA 1.898 56.753 54.840 0.025 0.000 0.755 248 L CB -0.838 41.231 42.059 0.017 0.000 0.889 248 L HN 0.772 nan 8.230 nan 0.000 0.432 249 Q N -0.474 119.336 119.800 0.017 0.000 2.170 249 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 249 Q C 1.866 177.877 176.000 0.020 0.000 0.976 249 Q CA 1.342 57.153 55.803 0.013 0.000 0.858 249 Q CB -0.156 28.583 28.738 0.002 0.000 0.907 249 Q HN 0.495 nan 8.270 nan 0.000 0.433 250 D N 0.803 121.218 120.400 0.024 0.000 2.104 250 D HA -0.147 4.493 4.640 0.000 0.000 0.194 250 D C 1.852 178.192 176.300 0.068 0.000 0.994 250 D CA 1.071 55.092 54.000 0.036 0.000 0.830 250 D CB -0.117 40.705 40.800 0.035 0.000 0.959 250 D HN 0.260 nan 8.370 nan 0.000 0.452 251 I N 0.842 121.463 120.570 0.086 0.000 2.252 251 I HA -0.216 3.954 4.170 0.000 0.000 0.245 251 I C 2.240 178.437 176.117 0.134 0.000 1.102 251 I CA 0.870 62.263 61.300 0.155 0.000 1.385 251 I CB -0.159 37.927 38.000 0.142 0.000 1.064 251 I HN -0.078 nan 8.210 nan 0.000 0.414 252 D N 0.955 121.396 120.400 0.069 0.000 2.106 252 D HA -0.251 4.389 4.640 0.000 0.000 0.191 252 D C 2.165 178.460 176.300 -0.009 0.000 0.997 252 D CA 1.798 55.814 54.000 0.026 0.000 0.834 252 D CB -0.082 40.728 40.800 0.017 0.000 0.956 252 D HN 0.348 nan 8.370 nan 0.000 0.448 253 Q N -0.234 119.566 119.800 0.000 0.000 2.084 253 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 253 Q C 2.265 178.248 176.000 -0.028 0.000 0.978 253 Q CA 1.551 57.344 55.803 -0.016 0.000 0.844 253 Q CB -0.186 28.549 28.738 -0.004 0.000 0.898 253 Q HN 0.338 nan 8.270 nan 0.000 0.426 254 A N 1.354 124.185 122.820 0.018 0.000 1.908 254 A HA -0.289 4.031 4.320 0.000 0.000 0.218 254 A C 1.939 179.423 177.584 -0.165 0.000 1.181 254 A CA 1.996 54.066 52.037 0.055 0.000 0.627 254 A CB -0.604 18.547 19.000 0.253 0.000 0.818 254 A HN 0.480 nan 8.150 nan 0.000 0.445 255 E N 0.465 120.410 120.200 -0.426 0.000 2.107 255 E HA -0.164 4.186 4.350 0.000 0.000 0.191 255 E C 1.606 177.974 176.600 -0.387 0.000 0.982 255 E CA 1.601 57.450 56.400 -0.918 0.000 0.809 255 E CB -0.495 28.610 29.700 -0.991 0.000 0.756 255 E HN 0.499 nan 8.360 nan 0.000 0.459 256 N N 0.224 118.797 118.700 -0.212 0.000 2.036 256 N HA -0.144 4.596 4.740 0.000 0.000 0.195 256 N C 1.751 177.183 175.510 -0.130 0.000 1.037 256 N CA 2.324 55.291 53.050 -0.138 0.000 0.855 256 N CB -0.909 37.526 38.487 -0.087 0.000 1.033 256 N HN 0.337 nan 8.380 nan 0.000 0.423 257 T N 1.289 115.781 114.554 -0.102 0.000 2.708 257 T HA -0.072 4.278 4.350 0.000 0.000 0.266 257 T C 1.999 176.664 174.700 -0.059 0.000 1.037 257 T CA 1.494 63.556 62.100 -0.064 0.000 1.146 257 T CB -0.470 68.380 68.868 -0.031 0.000 0.865 257 T HN 0.364 nan 8.240 nan 0.000 0.435 258 A N 1.758 124.537 122.820 -0.069 0.000 1.873 258 A HA -0.187 4.133 4.320 0.000 0.000 0.218 258 A C 2.303 179.822 177.584 -0.108 0.000 1.193 258 A CA 2.167 54.220 52.037 0.027 0.000 0.629 258 A CB -0.683 18.367 19.000 0.084 0.000 0.826 258 A HN 0.445 nan 8.150 nan 0.000 0.447 259 R N 0.103 120.422 120.500 -0.302 0.000 2.081 259 R HA -0.136 4.204 4.340 0.000 0.000 0.235 259 R C 2.467 178.532 176.300 -0.392 0.000 1.131 259 R CA 2.057 57.764 56.100 -0.656 0.000 0.960 259 R CB -0.311 29.695 30.300 -0.489 0.000 0.856 259 R HN 0.657 nan 8.270 nan 0.000 0.436 260 S N -1.245 114.325 115.700 -0.217 0.000 2.428 260 S HA -0.065 4.405 4.470 0.000 0.000 0.230 260 S C 1.737 176.273 174.600 -0.106 0.000 1.014 260 S CA 1.373 59.486 58.200 -0.145 0.000 0.957 260 S CB -0.130 63.011 63.200 -0.097 0.000 0.784 260 S HN 0.335 nan 8.310 nan 0.000 0.499 261 T N 2.501 117.011 114.554 -0.073 0.000 2.857 261 T HA 0.173 4.523 4.350 0.000 0.000 0.266 261 T C 2.225 176.895 174.700 -0.049 0.000 1.048 261 T CA 1.163 63.264 62.100 0.002 0.000 1.139 261 T CB -0.786 68.158 68.868 0.127 0.000 0.874 261 T HN 0.623 nan 8.240 nan 0.000 0.455 262 A N 1.306 124.050 122.820 -0.126 0.000 1.948 262 A HA -0.111 4.209 4.320 0.000 0.000 0.220 262 A C 2.544 180.041 177.584 -0.144 0.000 1.177 262 A CA 1.630 53.574 52.037 -0.155 0.000 0.636 262 A CB -1.103 17.676 19.000 -0.369 0.000 0.815 262 A HN 0.384 nan 8.150 nan 0.000 0.449 263 V N -0.047 119.774 119.914 -0.155 0.000 2.261 263 V HA -0.309 3.811 4.120 0.000 0.000 0.246 263 V C 2.409 178.449 176.094 -0.090 0.000 1.047 263 V CA 2.461 64.691 62.300 -0.117 0.000 1.015 263 V CB -0.837 30.921 31.823 -0.109 0.000 0.642 263 V HN 0.567 nan 8.190 nan 0.000 0.446 264 K N -0.125 120.227 120.400 -0.080 0.000 2.057 264 K HA -0.163 4.157 4.320 0.000 0.000 0.207 264 K C 2.107 178.651 176.600 -0.092 0.000 1.049 264 K CA 1.455 57.702 56.287 -0.068 0.000 0.931 264 K CB -0.438 32.037 32.500 -0.042 0.000 0.714 264 K HN 0.252 nan 8.250 nan 0.000 0.440 265 L N 1.254 122.395 121.223 -0.136 0.000 2.093 265 L HA -0.098 4.242 4.340 0.000 0.000 0.208 265 L C 1.846 178.640 176.870 -0.126 0.000 1.085 265 L CA 1.403 56.122 54.840 -0.202 0.000 0.755 265 L CB -0.254 41.591 42.059 -0.358 0.000 0.904 265 L HN 0.137 nan 8.230 nan 0.000 0.435 266 L N -0.762 120.404 121.223 -0.095 0.000 2.017 266 L HA -0.243 4.097 4.340 0.000 0.000 0.208 266 L C 2.518 179.350 176.870 -0.063 0.000 1.073 266 L CA 1.589 56.389 54.840 -0.066 0.000 0.745 266 L CB -0.582 41.444 42.059 -0.055 0.000 0.894 266 L HN 0.322 nan 8.230 nan 0.000 0.432 267 E N -0.293 119.868 120.200 -0.065 0.000 2.070 267 E HA -0.302 4.048 4.350 0.000 0.000 0.197 267 E C 2.138 178.702 176.600 -0.061 0.000 1.004 267 E CA 1.567 57.930 56.400 -0.061 0.000 0.805 267 E CB -0.106 29.559 29.700 -0.059 0.000 0.744 267 E HN 0.466 nan 8.360 nan 0.000 0.451 268 E N 0.359 120.527 120.200 -0.054 0.000 2.077 268 E HA -0.195 4.155 4.350 0.000 0.000 0.193 268 E C 2.179 178.808 176.600 0.049 0.000 0.989 268 E CA 0.511 56.894 56.400 -0.028 0.000 0.800 268 E CB -0.004 29.690 29.700 -0.009 0.000 0.746 268 E HN 0.063 nan 8.360 nan 0.000 0.452 269 L N 1.717 122.956 121.223 0.027 0.000 2.012 269 L HA -0.222 4.118 4.340 0.000 0.000 0.210 269 L C 1.924 178.792 176.870 -0.003 0.000 1.073 269 L CA 1.922 56.785 54.840 0.038 0.000 0.748 269 L CB -0.275 41.764 42.059 -0.033 0.000 0.891 269 L HN -0.054 nan 8.230 nan 0.000 0.431 270 K N -0.622 119.741 120.400 -0.061 0.000 2.057 270 K HA -0.203 4.117 4.320 0.000 0.000 0.207 270 K C 2.177 178.724 176.600 -0.088 0.000 1.049 270 K CA 1.632 57.858 56.287 -0.101 0.000 0.931 270 K CB -0.179 32.265 32.500 -0.094 0.000 0.714 270 K HN 0.295 nan 8.250 nan 0.000 0.440 271 K N 0.093 120.435 120.400 -0.098 0.000 2.044 271 K HA -0.203 4.117 4.320 0.000 0.000 0.210 271 K C 1.997 178.501 176.600 -0.159 0.000 1.049 271 K CA 1.810 58.007 56.287 -0.150 0.000 0.927 271 K CB -0.201 32.167 32.500 -0.220 0.000 0.713 271 K HN 0.296 nan 8.250 nan 0.000 0.443 272 H N -0.095 118.940 119.070 -0.059 0.000 2.421 272 H HA -0.040 4.516 4.556 0.000 0.000 0.298 272 H C 1.608 176.906 175.328 -0.051 0.000 1.087 272 H CA 1.176 57.197 56.048 -0.046 0.000 1.330 272 H CB 0.112 29.848 29.762 -0.043 0.000 1.388 272 H HN 0.072 nan 8.280 nan 0.000 0.526 273 L N -0.829 120.409 121.223 0.024 0.000 2.558 273 L HA 0.166 4.506 4.340 0.000 0.000 0.225 273 L C 1.101 177.943 176.870 -0.047 0.000 1.128 273 L CA 0.370 55.185 54.840 -0.042 0.000 0.868 273 L CB 0.137 42.082 42.059 -0.191 0.000 1.006 273 L HN 0.477 nan 8.230 nan 0.000 0.454 274 G N 1.410 110.183 108.800 -0.045 0.000 2.272 274 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 274 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 274 G C 0.414 175.282 174.900 -0.053 0.000 1.067 274 G CA 0.250 45.327 45.100 -0.040 0.000 0.902 274 G HN 0.292 nan 8.290 nan 0.000 0.500 275 I N 0.000 120.520 120.570 -0.083 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494