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 3pns_1_F DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELXDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDXIVTTGS VRLDGASLHF APXEFPAVPD FDVATAXKAA AQESGATVHX DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS XKEWQDXGVL NFEXESATLL DATA SEQUENCE TXCASSGLKA GCVAGVIINR TQKEIPDHAT LKETEARSIK VVVEAARKXL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.594 176.600 -0.010 0.000 0.988 8 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 8 K CB 0.000 32.504 32.500 0.007 0.000 1.064 9 T N 2.394 116.945 114.554 -0.005 0.000 3.585 9 T HA 0.349 4.699 4.350 -0.000 0.000 0.252 9 T C -0.339 174.357 174.700 -0.007 0.000 1.382 9 T CA -0.291 61.796 62.100 -0.020 0.000 1.584 9 T CB -0.781 68.069 68.868 -0.030 0.000 0.892 9 T HN 0.416 nan 8.240 nan 0.000 0.671 10 V N 1.248 121.166 119.914 0.007 0.000 2.814 10 V HA 0.220 4.340 4.120 -0.000 0.000 0.307 10 V C 1.383 177.503 176.094 0.045 0.000 1.089 10 V CA 0.100 62.430 62.300 0.050 0.000 1.212 10 V CB -0.183 31.667 31.823 0.046 0.000 0.912 10 V HN 0.610 nan 8.190 nan 0.000 0.497 11 F N 2.789 122.715 119.950 -0.040 0.000 2.171 11 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 11 F C 1.920 177.567 175.800 -0.256 0.000 1.090 11 F CA 2.447 60.364 58.000 -0.138 0.000 1.293 11 F CB 0.064 38.986 39.000 -0.131 0.000 1.013 11 F HN 0.831 nan 8.300 nan 0.000 0.486 12 H N -1.546 117.600 119.070 0.128 0.000 2.545 12 H HA 0.228 4.784 4.556 -0.000 0.000 0.283 12 H C 1.971 177.317 175.328 0.029 0.000 0.997 12 H CA 0.808 56.921 56.048 0.109 0.000 1.269 12 H CB -0.142 29.694 29.762 0.123 0.000 1.451 12 H HN 0.116 nan 8.280 nan 0.000 0.508 13 L N -0.314 120.930 121.223 0.034 0.000 2.313 13 L HA 0.114 4.454 4.340 -0.000 0.000 0.214 13 L C 1.427 178.295 176.870 -0.003 0.000 1.119 13 L CA 0.822 55.661 54.840 -0.002 0.000 0.809 13 L CB -0.284 41.741 42.059 -0.057 0.000 0.933 13 L HN 0.576 nan 8.230 nan 0.000 0.449 14 G N 0.907 109.665 108.800 -0.070 0.000 2.153 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 14 G C 0.256 175.108 174.900 -0.080 0.000 0.994 14 G CA 0.410 45.445 45.100 -0.109 0.000 0.698 14 G HN 0.323 nan 8.290 nan 0.000 0.521 15 V N -2.460 117.416 119.914 -0.063 0.000 3.019 15 V HA 0.993 5.113 4.120 -0.000 0.000 0.317 15 V C 0.437 176.504 176.094 -0.045 0.000 1.094 15 V CA 0.086 62.349 62.300 -0.061 0.000 1.000 15 V CB 1.743 33.526 31.823 -0.067 0.000 1.060 15 V HN 1.124 nan 8.190 nan 0.000 0.443 16 T N -1.892 112.637 114.554 -0.041 0.000 2.948 16 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 16 T C 0.792 175.477 174.700 -0.024 0.000 1.019 16 T CA 0.323 62.406 62.100 -0.029 0.000 1.013 16 T CB 1.797 70.648 68.868 -0.027 0.000 1.117 16 T HN 0.972 nan 8.240 nan 0.000 0.533 17 E N 0.376 120.567 120.200 -0.016 0.000 2.110 17 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 17 E C 2.271 178.860 176.600 -0.018 0.000 0.988 17 E CA 1.189 57.581 56.400 -0.014 0.000 0.804 17 E CB -0.594 29.102 29.700 -0.007 0.000 0.745 17 E HN 0.778 nan 8.360 nan 0.000 0.458 18 A N 1.478 124.287 122.820 -0.018 0.000 1.908 18 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 18 A C 1.767 179.338 177.584 -0.023 0.000 1.181 18 A CA 1.915 53.941 52.037 -0.018 0.000 0.627 18 A CB -0.619 18.371 19.000 -0.017 0.000 0.818 18 A HN 0.326 nan 8.150 nan 0.000 0.445 19 D N 0.111 120.493 120.400 -0.030 0.000 2.265 19 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 19 D C 1.638 177.914 176.300 -0.039 0.000 0.977 19 D CA 0.914 54.890 54.000 -0.039 0.000 0.871 19 D CB -0.268 40.501 40.800 -0.053 0.000 0.925 19 D HN 0.515 nan 8.370 nan 0.000 0.485 20 L N -0.185 121.018 121.223 -0.033 0.000 2.554 20 L HA 0.071 4.411 4.340 -0.000 0.000 0.226 20 L C 0.536 177.390 176.870 -0.027 0.000 1.137 20 L CA 0.063 54.884 54.840 -0.032 0.000 0.863 20 L CB -0.400 41.640 42.059 -0.032 0.000 0.985 20 L HN 0.044 nan 8.230 nan 0.000 0.451 21 N N 0.685 119.371 118.700 -0.023 0.000 2.735 21 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 21 N C 0.988 176.487 175.510 -0.019 0.000 1.083 21 N CA 0.361 53.400 53.050 -0.018 0.000 0.703 21 N CB -0.663 37.815 38.487 -0.015 0.000 1.005 21 N HN 0.649 nan 8.380 nan 0.000 0.550 22 G N -1.507 107.281 108.800 -0.021 0.000 2.159 22 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 22 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 22 G C 0.247 175.129 174.900 -0.030 0.000 0.977 22 G CA 0.670 45.757 45.100 -0.021 0.000 0.652 22 G HN 0.992 nan 8.290 nan 0.000 0.531 23 A N 0.469 123.268 122.820 -0.036 0.000 2.520 23 A HA 0.592 4.912 4.320 -0.000 0.000 0.245 23 A C 1.446 178.988 177.584 -0.070 0.000 1.072 23 A CA 1.745 53.751 52.037 -0.051 0.000 0.761 23 A CB 0.205 19.173 19.000 -0.053 0.000 1.004 23 A HN 1.633 nan 8.150 nan 0.000 0.499 24 T N 0.325 114.828 114.554 -0.085 0.000 3.091 24 T HA 0.435 4.785 4.350 -0.000 0.000 0.277 24 T C -0.006 174.586 174.700 -0.180 0.000 0.996 24 T CA -0.004 62.030 62.100 -0.110 0.000 0.897 24 T CB -0.497 68.328 68.868 -0.072 0.000 1.109 24 T HN 0.540 nan 8.240 nan 0.000 0.534 25 L N 1.486 122.600 121.223 -0.183 0.000 2.408 25 L HA 0.866 5.206 4.340 -0.000 0.000 0.268 25 L C -1.418 175.309 176.870 -0.237 0.000 0.986 25 L CA -0.950 53.752 54.840 -0.230 0.000 0.820 25 L CB 1.918 43.895 42.059 -0.136 0.000 1.303 25 L HN 0.208 nan 8.230 nan 0.000 0.411 26 A N 5.621 128.241 122.820 -0.334 0.000 2.371 26 A HA 0.748 5.068 4.320 -0.000 0.000 0.311 26 A C -1.035 176.493 177.584 -0.095 0.000 1.068 26 A CA -0.547 51.369 52.037 -0.201 0.000 0.744 26 A CB 1.147 20.014 19.000 -0.221 0.000 1.239 26 A HN 0.665 nan 8.150 nan 0.000 0.435 27 I N 2.562 123.116 120.570 -0.026 0.000 2.353 27 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 27 I C -0.474 175.673 176.117 0.051 0.000 0.992 27 I CA -0.374 60.933 61.300 0.012 0.000 1.268 27 I CB 1.396 39.397 38.000 0.002 0.000 1.387 27 I HN 0.609 nan 8.210 nan 0.000 0.478 28 I N 5.619 126.235 120.570 0.078 0.000 2.537 28 I HA 0.497 4.667 4.170 -0.000 0.000 0.276 28 I C -2.695 173.464 176.117 0.069 0.000 1.063 28 I CA -1.923 59.436 61.300 0.099 0.000 1.144 28 I CB 0.952 39.047 38.000 0.158 0.000 1.252 28 I HN 0.210 nan 8.210 nan 0.000 0.480 29 P HA 0.231 nan 4.420 nan 0.000 0.276 29 P C 0.709 178.030 177.300 0.035 0.000 1.261 29 P CA -0.046 63.073 63.100 0.032 0.000 0.800 29 P CB 1.634 33.344 31.700 0.017 0.000 1.066 30 G N -0.258 108.553 108.800 0.018 0.000 2.408 30 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.213 30 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.213 30 G C 0.276 175.172 174.900 -0.006 0.000 1.177 30 G CA 0.408 45.512 45.100 0.007 0.000 0.802 30 G HN 0.530 nan 8.290 nan 0.000 0.533 31 D N 0.921 121.316 120.400 -0.008 0.000 2.339 31 D HA 0.215 4.855 4.640 -0.000 0.000 0.256 31 D C -1.090 175.212 176.300 0.002 0.000 1.214 31 D CA -2.397 51.594 54.000 -0.015 0.000 0.877 31 D CB 1.904 42.693 40.800 -0.019 0.000 1.111 31 D HN 0.012 nan 8.370 nan 0.000 0.478 32 P HA -0.126 nan 4.420 nan 0.000 0.219 32 P C 0.890 178.222 177.300 0.053 0.000 1.146 32 P CA 0.816 63.944 63.100 0.047 0.000 0.808 32 P CB 0.106 31.835 31.700 0.048 0.000 0.779 33 A N -0.066 122.770 122.820 0.025 0.000 2.172 33 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 33 A C 2.091 179.672 177.584 -0.005 0.000 1.154 33 A CA 1.007 53.055 52.037 0.018 0.000 0.701 33 A CB -0.662 18.341 19.000 0.006 0.000 0.789 33 A HN 0.017 nan 8.150 nan 0.000 0.465 34 R N -0.827 119.665 120.500 -0.012 0.000 2.280 34 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 34 R C 1.727 177.987 176.300 -0.067 0.000 0.935 34 R CA 0.647 56.726 56.100 -0.034 0.000 1.033 34 R CB -0.786 29.500 30.300 -0.023 0.000 0.964 34 R HN 0.421 nan 8.270 nan 0.000 0.489 35 V N 1.511 121.387 119.914 -0.062 0.000 2.295 35 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 35 V C 2.665 178.522 176.094 -0.395 0.000 1.049 35 V CA 1.993 64.219 62.300 -0.122 0.000 1.024 35 V CB -0.501 31.335 31.823 0.023 0.000 0.648 35 V HN 0.329 nan 8.190 nan 0.000 0.447 36 Q N -0.040 119.439 119.800 -0.536 0.000 2.061 36 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 36 Q C 2.317 178.108 176.000 -0.347 0.000 0.984 36 Q CA 1.693 57.051 55.803 -0.742 0.000 0.846 36 Q CB -0.053 28.463 28.738 -0.371 0.000 0.902 36 Q HN 0.508 nan 8.270 nan 0.000 0.421 37 K N 0.239 120.525 120.400 -0.190 0.000 2.103 37 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 37 K C 2.068 178.608 176.600 -0.099 0.000 1.048 37 K CA 1.201 57.424 56.287 -0.107 0.000 0.930 37 K CB -0.265 32.195 32.500 -0.067 0.000 0.716 37 K HN 0.395 nan 8.250 nan 0.000 0.444 38 I N 0.935 121.436 120.570 -0.116 0.000 2.233 38 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 38 I C 2.506 178.575 176.117 -0.079 0.000 1.093 38 I CA 0.891 62.144 61.300 -0.079 0.000 1.380 38 I CB -0.409 37.554 38.000 -0.061 0.000 1.067 38 I HN 0.031 nan 8.210 nan 0.000 0.413 39 A N 0.413 123.153 122.820 -0.134 0.000 1.978 39 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 39 A C 2.136 179.702 177.584 -0.030 0.000 1.170 39 A CA 1.765 53.759 52.037 -0.071 0.000 0.636 39 A CB -0.605 18.338 19.000 -0.096 0.000 0.810 39 A HN 0.476 nan 8.150 nan 0.000 0.448 40 E N -1.000 119.164 120.200 -0.059 0.000 2.358 40 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 40 E C 0.048 176.641 176.600 -0.011 0.000 1.010 40 E CA -0.315 56.073 56.400 -0.019 0.000 0.856 40 E CB -0.090 29.593 29.700 -0.028 0.000 0.795 40 E HN 0.376 nan 8.360 nan 0.000 0.504 44 N N 0.475 119.196 118.700 0.035 0.000 2.686 44 N HA -0.112 4.628 4.740 -0.000 0.000 0.261 44 N C -2.431 173.118 175.510 0.066 0.000 1.001 44 N CA 0.459 53.535 53.050 0.043 0.000 0.764 44 N CB -1.091 37.414 38.487 0.030 0.000 0.898 44 N HN 0.292 nan 8.380 nan 0.000 0.544 45 P HA 0.194 nan 4.420 nan 0.000 0.271 45 P C -0.182 177.228 177.300 0.183 0.000 1.216 45 P CA -0.022 63.180 63.100 0.170 0.000 0.776 45 P CB 1.138 32.956 31.700 0.197 0.000 0.881 46 V N 4.071 124.095 119.914 0.182 0.000 2.655 46 V HA 0.201 4.321 4.120 -0.000 0.000 0.301 46 V C -0.317 175.645 176.094 -0.220 0.000 1.082 46 V CA -0.726 61.598 62.300 0.040 0.000 0.899 46 V CB 1.620 33.448 31.823 0.008 0.000 1.014 46 V HN 0.488 nan 8.190 nan 0.000 0.429 47 F N 4.847 124.430 119.950 -0.612 0.000 2.538 47 F HA 0.365 4.892 4.527 -0.000 0.000 0.371 47 F C 0.753 176.284 175.800 -0.449 0.000 1.087 47 F CA 0.319 57.699 58.000 -1.034 0.000 1.250 47 F CB 0.674 39.234 39.000 -0.733 0.000 1.110 47 F HN 0.466 nan 8.300 nan 0.000 0.570 48 L N 4.773 125.367 121.223 -1.049 0.000 2.349 48 L HA 0.501 4.841 4.340 -0.000 0.000 0.200 48 L C 0.557 177.001 176.870 -0.709 0.000 1.064 48 L CA 0.344 54.824 54.840 -0.599 0.000 0.821 48 L CB -0.391 41.454 42.059 -0.358 0.000 1.027 48 L HN 0.719 nan 8.230 nan 0.000 0.476 49 A N -0.919 121.235 122.820 -1.111 0.000 2.608 49 A HA 0.642 4.962 4.320 -0.000 0.000 0.292 49 A C -1.283 176.117 177.584 -0.307 0.000 1.066 49 A CA -0.289 51.452 52.037 -0.493 0.000 0.676 49 A CB 1.768 20.656 19.000 -0.186 0.000 1.277 49 A HN -0.108 nan 8.150 nan 0.000 0.413 50 S N 0.276 116.066 115.700 0.151 0.000 2.575 50 S HA 0.710 5.180 4.470 -0.000 0.000 0.278 50 S C -1.502 173.264 174.600 0.277 0.000 1.139 50 S CA -0.377 57.979 58.200 0.259 0.000 0.954 50 S CB 1.002 64.452 63.200 0.417 0.000 1.054 50 S HN 1.196 nan 8.310 nan 0.000 0.483 51 H N 3.950 123.115 119.070 0.159 0.000 3.099 51 H HA 0.373 4.929 4.556 -0.000 0.000 0.342 51 H C 0.213 175.649 175.328 0.180 0.000 1.054 51 H CA -0.328 55.812 56.048 0.154 0.000 1.328 51 H CB 0.937 30.789 29.762 0.151 0.000 1.876 51 H HN 0.984 nan 8.280 nan 0.000 0.495 52 R N 0.582 120.892 120.500 -0.316 0.000 3.835 52 R HA -0.245 4.095 4.340 -0.000 0.000 0.455 52 R C 1.012 177.193 176.300 -0.198 0.000 0.241 52 R CA 1.972 57.903 56.100 -0.283 0.000 1.439 52 R CB -0.996 29.109 30.300 -0.326 0.000 0.987 52 R HN 0.813 nan 8.270 nan 0.000 0.570 53 E N 1.427 121.396 120.200 -0.385 0.000 2.476 53 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 53 E C -0.414 175.972 176.600 -0.357 0.000 1.064 53 E CA 0.638 56.818 56.400 -0.367 0.000 0.866 53 E CB 0.167 29.630 29.700 -0.396 0.000 0.952 53 E HN 0.448 nan 8.360 nan 0.000 0.492 54 Y N 1.548 121.881 120.300 0.056 0.000 2.518 54 Y HA 0.292 4.842 4.550 -0.000 0.000 0.344 54 Y C 0.156 176.111 175.900 0.091 0.000 0.982 54 Y CA -0.483 57.665 58.100 0.081 0.000 1.234 54 Y CB 1.214 39.740 38.460 0.110 0.000 1.114 54 Y HN -0.247 nan 8.280 nan 0.000 0.515 55 T N 3.978 118.659 114.554 0.212 0.000 2.771 55 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 55 T C -0.445 174.344 174.700 0.147 0.000 0.982 55 T CA -0.601 61.614 62.100 0.192 0.000 0.978 55 T CB 0.762 69.789 68.868 0.265 0.000 0.930 55 T HN 0.235 nan 8.240 nan 0.000 0.447 56 V N 4.696 124.594 119.914 -0.026 0.000 2.409 56 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 56 V C -1.032 174.964 176.094 -0.164 0.000 1.020 56 V CA -0.959 61.313 62.300 -0.046 0.000 0.848 56 V CB 0.833 32.598 31.823 -0.097 0.000 0.990 56 V HN 0.821 nan 8.190 nan 0.000 0.430 57 Y N 3.106 123.338 120.300 -0.113 0.000 2.509 57 Y HA 0.681 5.231 4.550 -0.000 0.000 0.341 57 Y C 0.418 176.285 175.900 -0.054 0.000 1.038 57 Y CA -0.682 57.372 58.100 -0.076 0.000 1.089 57 Y CB 2.135 40.599 38.460 0.006 0.000 1.241 57 Y HN 0.477 nan 8.280 nan 0.000 0.468 58 R N 1.304 121.849 120.500 0.076 0.000 2.778 58 R HA 0.916 5.256 4.340 -0.000 0.000 0.277 58 R C -1.437 174.916 176.300 0.088 0.000 0.977 58 R CA -0.579 55.552 56.100 0.051 0.000 0.950 58 R CB 1.704 32.001 30.300 -0.005 0.000 1.165 58 R HN 0.826 nan 8.270 nan 0.000 0.474 59 A N 1.948 124.801 122.820 0.055 0.000 2.536 59 A HA 0.469 4.789 4.320 -0.000 0.000 0.293 59 A C -1.732 175.866 177.584 0.023 0.000 1.119 59 A CA -0.785 51.282 52.037 0.051 0.000 0.654 59 A CB 1.583 20.619 19.000 0.061 0.000 1.291 59 A HN 0.688 nan 8.150 nan 0.000 0.439 60 E N -0.726 119.485 120.200 0.019 0.000 2.238 60 E HA 0.607 4.957 4.350 -0.000 0.000 0.267 60 E C -1.794 174.808 176.600 0.004 0.000 0.887 60 E CA -0.632 55.773 56.400 0.008 0.000 0.769 60 E CB 2.601 32.306 29.700 0.007 0.000 1.187 60 E HN 0.423 nan 8.360 nan 0.000 0.416 61 L N 3.266 124.487 121.223 -0.003 0.000 2.446 61 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 61 L C -1.213 175.652 176.870 -0.007 0.000 0.975 61 L CA -0.158 54.679 54.840 -0.005 0.000 0.848 61 L CB 1.057 43.110 42.059 -0.010 0.000 1.225 61 L HN 0.505 nan 8.230 nan 0.000 0.410 62 D N 4.199 124.596 120.400 -0.005 0.000 2.837 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 62 D C 1.072 177.369 176.300 -0.006 0.000 1.152 62 D CA 1.686 55.683 54.000 -0.006 0.000 0.736 62 D CB -1.180 39.616 40.800 -0.008 0.000 1.084 62 D HN 1.259 nan 8.370 nan 0.000 0.429 63 G N -0.751 108.047 108.800 -0.004 0.000 2.157 63 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 63 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 63 G C 0.062 174.958 174.900 -0.006 0.000 0.979 63 G CA 0.431 45.529 45.100 -0.004 0.000 0.650 63 G HN 0.490 nan 8.290 nan 0.000 0.529 64 Q N 0.331 120.126 119.800 -0.009 0.000 2.342 64 Q HA 0.604 4.944 4.340 -0.000 0.000 0.267 64 Q C -0.436 175.556 176.000 -0.014 0.000 1.038 64 Q CA -0.587 55.208 55.803 -0.013 0.000 0.832 64 Q CB 1.960 30.688 28.738 -0.017 0.000 1.323 64 Q HN 0.212 nan 8.270 nan 0.000 0.448 65 S N 1.424 117.115 115.700 -0.016 0.000 2.531 65 S HA 0.312 4.782 4.470 -0.000 0.000 0.279 65 S C 0.127 174.711 174.600 -0.026 0.000 1.305 65 S CA -0.661 57.530 58.200 -0.016 0.000 1.058 65 S CB 0.404 63.593 63.200 -0.018 0.000 0.899 65 S HN 0.446 nan 8.310 nan 0.000 0.493 66 V N 1.153 121.055 119.914 -0.020 0.000 2.864 66 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 66 V C -0.191 175.892 176.094 -0.019 0.000 1.073 66 V CA -0.940 61.341 62.300 -0.031 0.000 0.956 66 V CB 1.694 33.500 31.823 -0.028 0.000 1.023 66 V HN 0.585 nan 8.190 nan 0.000 0.435 67 V N 3.472 123.366 119.914 -0.033 0.000 2.628 67 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 67 V C -0.595 175.504 176.094 0.008 0.000 1.045 67 V CA -0.301 61.994 62.300 -0.009 0.000 0.905 67 V CB 2.038 33.846 31.823 -0.025 0.000 0.997 67 V HN 0.926 nan 8.190 nan 0.000 0.436 68 V N 5.486 125.432 119.914 0.053 0.000 2.495 68 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 68 V C -0.362 175.788 176.094 0.095 0.000 1.031 68 V CA -0.475 61.862 62.300 0.062 0.000 0.871 68 V CB 1.391 33.245 31.823 0.052 0.000 0.988 68 V HN 1.079 nan 8.190 nan 0.000 0.432 69 C N 4.692 124.050 119.300 0.096 0.000 2.607 69 C HA 0.657 5.117 4.460 -0.000 0.000 0.350 69 C C 0.431 175.510 174.990 0.147 0.000 1.101 69 C CA -0.376 58.719 59.018 0.129 0.000 1.282 69 C CB 0.874 28.689 27.740 0.126 0.000 1.825 69 C HN 1.087 nan 8.230 nan 0.000 0.460 70 S N 3.329 119.126 115.700 0.162 0.000 2.603 70 S HA 0.484 4.954 4.470 -0.000 0.000 0.268 70 S C 0.837 175.556 174.600 0.199 0.000 1.317 70 S CA 0.442 58.720 58.200 0.130 0.000 1.012 70 S CB 1.338 64.585 63.200 0.078 0.000 0.926 70 S HN 1.151 nan 8.310 nan 0.000 0.539 71 T N -2.411 112.216 114.554 0.122 0.000 3.004 71 T HA 0.548 4.898 4.350 -0.000 0.000 0.266 71 T C 1.129 175.831 174.700 0.004 0.000 0.986 71 T CA 0.429 62.628 62.100 0.166 0.000 0.902 71 T CB -0.713 68.227 68.868 0.119 0.000 1.118 71 T HN 1.944 nan 8.240 nan 0.000 0.522 72 G N 1.750 110.497 108.800 -0.088 0.000 2.698 72 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.233 72 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.233 72 G C -0.615 174.249 174.900 -0.060 0.000 1.352 72 G CA -0.369 44.654 45.100 -0.129 0.000 0.879 72 G HN 0.657 nan 8.290 nan 0.000 0.567 73 I N 2.126 122.660 120.570 -0.061 0.000 2.353 73 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 73 I C 0.997 177.102 176.117 -0.019 0.000 0.992 73 I CA 0.693 61.973 61.300 -0.034 0.000 1.268 73 I CB 0.858 38.834 38.000 -0.041 0.000 1.387 73 I HN 2.046 nan 8.210 nan 0.000 0.478 74 G N 3.784 112.582 108.800 -0.004 0.000 2.663 74 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 74 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 74 G C 0.575 175.476 174.900 0.000 0.000 1.246 74 G CA -0.446 44.654 45.100 0.000 0.000 0.795 74 G HN 0.946 nan 8.290 nan 0.000 0.627 75 G N 0.319 109.119 108.800 -0.000 0.000 2.469 75 G HA2 0.029 3.989 3.960 -0.000 0.000 0.219 75 G HA3 0.029 3.989 3.960 -0.000 0.000 0.219 75 G C 0.108 175.004 174.900 -0.006 0.000 1.150 75 G CA 2.204 47.302 45.100 -0.004 0.000 0.763 75 G HN 0.688 nan 8.290 nan 0.000 0.561 76 P HA -0.090 nan 4.420 nan 0.000 0.215 76 P C 2.455 179.759 177.300 0.007 0.000 1.157 76 P CA 2.274 65.358 63.100 -0.026 0.000 0.863 76 P CB -0.189 31.489 31.700 -0.036 0.000 0.787 77 S N -2.103 113.613 115.700 0.026 0.000 2.406 77 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 77 S C 1.909 176.602 174.600 0.156 0.000 1.020 77 S CA 1.625 59.882 58.200 0.096 0.000 0.965 77 S CB -1.905 61.305 63.200 0.015 0.000 0.798 77 S HN 0.070 nan 8.310 nan 0.000 0.488 78 T N 2.987 117.584 114.554 0.073 0.000 2.746 78 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 78 T C 2.335 177.030 174.700 -0.008 0.000 1.039 78 T CA 1.718 63.847 62.100 0.049 0.000 1.142 78 T CB -0.670 68.200 68.868 0.003 0.000 0.866 78 T HN 0.789 nan 8.240 nan 0.000 0.444 79 S N 1.443 117.135 115.700 -0.012 0.000 2.382 79 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 79 S C 2.081 176.665 174.600 -0.027 0.000 1.027 79 S CA 0.779 58.968 58.200 -0.018 0.000 0.991 79 S CB -0.790 62.478 63.200 0.114 0.000 0.823 79 S HN 0.498 nan 8.310 nan 0.000 0.469 80 I N 2.349 122.894 120.570 -0.041 0.000 2.142 80 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 80 I C 3.138 179.155 176.117 -0.166 0.000 1.078 80 I CA 1.307 62.527 61.300 -0.132 0.000 1.343 80 I CB -0.730 37.106 38.000 -0.273 0.000 1.046 80 I HN 0.453 nan 8.210 nan 0.000 0.405 81 A N 0.247 122.974 122.820 -0.156 0.000 1.902 81 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 81 A C 2.404 179.949 177.584 -0.064 0.000 1.181 81 A CA 1.737 53.682 52.037 -0.153 0.000 0.623 81 A CB -0.911 18.103 19.000 0.023 0.000 0.818 81 A HN 0.259 nan 8.150 nan 0.000 0.443 82 V N 0.132 119.964 119.914 -0.136 0.000 2.358 82 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 82 V C 2.597 178.579 176.094 -0.188 0.000 1.047 82 V CA 2.307 64.415 62.300 -0.321 0.000 1.035 82 V CB -0.660 30.783 31.823 -0.633 0.000 0.658 82 V HN 0.758 nan 8.190 nan 0.000 0.452 83 E N 1.035 121.163 120.200 -0.119 0.000 2.077 83 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 83 E C 2.062 178.672 176.600 0.017 0.000 0.989 83 E CA 1.953 58.332 56.400 -0.034 0.000 0.800 83 E CB -0.252 29.460 29.700 0.020 0.000 0.746 83 E HN 0.692 nan 8.360 nan 0.000 0.452 84 E N -0.018 120.190 120.200 0.012 0.000 2.076 84 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 84 E C 2.340 178.975 176.600 0.058 0.000 0.979 84 E CA 0.854 57.275 56.400 0.035 0.000 0.807 84 E CB -0.146 29.565 29.700 0.019 0.000 0.761 84 E HN 0.297 nan 8.360 nan 0.000 0.454 85 L N 0.954 122.234 121.223 0.095 0.000 2.042 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 85 L C 2.644 179.625 176.870 0.185 0.000 1.076 85 L CA 1.084 56.018 54.840 0.157 0.000 0.749 85 L CB -0.536 41.706 42.059 0.304 0.000 0.893 85 L HN 0.143 nan 8.230 nan 0.000 0.432 86 A N -0.503 122.463 122.820 0.243 0.000 1.902 86 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 86 A C 2.199 179.842 177.584 0.098 0.000 1.181 86 A CA 1.582 53.737 52.037 0.196 0.000 0.623 86 A CB -0.492 18.596 19.000 0.146 0.000 0.818 86 A HN 0.489 nan 8.150 nan 0.000 0.443 87 Q N -0.742 119.103 119.800 0.075 0.000 2.226 87 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 87 Q C 1.304 177.329 176.000 0.041 0.000 0.975 87 Q CA 0.993 56.828 55.803 0.052 0.000 0.866 87 Q CB -0.223 28.544 28.738 0.048 0.000 0.915 87 Q HN 0.668 nan 8.270 nan 0.000 0.440 88 L N -1.118 120.131 121.223 0.044 0.000 2.611 88 L HA 0.208 4.548 4.340 -0.000 0.000 0.229 88 L C 0.975 177.853 176.870 0.014 0.000 1.137 88 L CA 0.322 55.175 54.840 0.023 0.000 0.901 88 L CB 0.304 42.373 42.059 0.015 0.000 1.098 88 L HN 0.372 nan 8.230 nan 0.000 0.456 89 G N -0.344 108.471 108.800 0.025 0.000 2.179 89 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 89 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 89 G C 0.231 175.123 174.900 -0.013 0.000 0.990 89 G CA -0.161 44.945 45.100 0.009 0.000 0.646 89 G HN 0.055 nan 8.290 nan 0.000 0.517 90 V N 1.633 121.535 119.914 -0.020 0.000 2.572 90 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 90 V C 1.433 177.471 176.094 -0.092 0.000 1.039 90 V CA 0.187 62.399 62.300 -0.147 0.000 1.055 90 V CB 1.369 33.017 31.823 -0.292 0.000 0.969 90 V HN 0.314 nan 8.190 nan 0.000 0.482 91 R N 1.767 122.170 120.500 -0.162 0.000 2.394 91 R HA 0.224 4.564 4.340 -0.000 0.000 0.220 91 R C 0.165 176.452 176.300 -0.022 0.000 0.887 91 R CA 0.161 56.255 56.100 -0.009 0.000 1.034 91 R CB 0.864 31.164 30.300 -0.000 0.000 1.179 91 R HN 0.665 nan 8.270 nan 0.000 0.561 92 T N 1.238 115.627 114.554 -0.275 0.000 2.841 92 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 92 T C -1.075 173.362 174.700 -0.438 0.000 0.991 92 T CA -0.300 61.696 62.100 -0.173 0.000 0.966 92 T CB 1.265 70.067 68.868 -0.109 0.000 0.962 92 T HN -0.180 nan 8.240 nan 0.000 0.438 93 F N 2.832 122.773 119.950 -0.015 0.000 2.477 93 F HA 0.595 5.122 4.527 -0.000 0.000 0.335 93 F C -0.593 175.199 175.800 -0.014 0.000 1.130 93 F CA -1.115 56.875 58.000 -0.015 0.000 0.948 93 F CB 1.249 40.235 39.000 -0.024 0.000 1.154 93 F HN 0.246 nan 8.300 nan 0.000 0.439 94 L N 4.057 125.341 121.223 0.103 0.000 2.294 94 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 94 L C -0.082 176.828 176.870 0.067 0.000 1.015 94 L CA -0.528 54.349 54.840 0.062 0.000 0.831 94 L CB 1.393 43.462 42.059 0.016 0.000 1.217 94 L HN 0.464 nan 8.230 nan 0.000 0.420 95 R N 2.769 123.307 120.500 0.063 0.000 2.349 95 R HA 0.742 5.082 4.340 -0.000 0.000 0.299 95 R C -1.277 175.039 176.300 0.027 0.000 1.027 95 R CA -0.340 55.789 56.100 0.048 0.000 0.958 95 R CB 1.508 31.832 30.300 0.040 0.000 1.047 95 R HN 0.397 nan 8.270 nan 0.000 0.468 96 V N 4.314 124.242 119.914 0.022 0.000 2.735 96 V HA 0.958 5.078 4.120 -0.000 0.000 0.310 96 V C -0.493 175.608 176.094 0.011 0.000 1.061 96 V CA 0.272 62.579 62.300 0.012 0.000 0.913 96 V CB 1.656 33.483 31.823 0.006 0.000 1.005 96 V HN 0.993 nan 8.190 nan 0.000 0.428 97 G N 3.370 112.175 108.800 0.008 0.000 2.650 97 G HA2 0.672 4.632 3.960 -0.000 0.000 0.310 97 G HA3 0.672 4.632 3.960 -0.000 0.000 0.310 97 G C -0.578 174.326 174.900 0.008 0.000 1.270 97 G CA 0.146 45.251 45.100 0.009 0.000 0.810 97 G HN 1.169 nan 8.290 nan 0.000 0.493 98 T N -2.789 111.772 114.554 0.012 0.000 2.932 98 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 98 T C -0.439 174.275 174.700 0.024 0.000 1.039 98 T CA -0.455 61.653 62.100 0.014 0.000 1.024 98 T CB 2.139 71.015 68.868 0.013 0.000 1.090 98 T HN 1.030 nan 8.240 nan 0.000 0.496 99 T N -0.590 113.977 114.554 0.021 0.000 2.853 99 T HA 0.648 4.998 4.350 -0.000 0.000 0.311 99 T C -0.564 174.148 174.700 0.019 0.000 1.307 99 T CA -0.430 61.684 62.100 0.024 0.000 1.019 99 T CB 1.346 70.220 68.868 0.011 0.000 1.264 99 T HN 1.160 nan 8.240 nan 0.000 0.497 100 G N 1.744 110.562 108.800 0.030 0.000 2.377 100 G HA2 0.611 4.571 3.960 -0.000 0.000 0.316 100 G HA3 0.611 4.571 3.960 -0.000 0.000 0.316 100 G C 0.159 175.072 174.900 0.021 0.000 1.115 100 G CA -0.150 44.965 45.100 0.026 0.000 0.952 100 G HN 0.978 nan 8.290 nan 0.000 0.441 101 A N 2.565 125.371 122.820 -0.023 0.000 2.462 101 A HA 0.464 4.784 4.320 -0.000 0.000 0.243 101 A C 1.092 178.648 177.584 -0.047 0.000 1.076 101 A CA -0.230 51.763 52.037 -0.072 0.000 0.773 101 A CB 0.082 19.012 19.000 -0.117 0.000 1.010 101 A HN 1.310 nan 8.150 nan 0.000 0.493 102 I N -1.701 118.824 120.570 -0.076 0.000 4.050 102 I HA 0.280 4.450 4.170 -0.000 0.000 0.327 102 I C -0.337 175.746 176.117 -0.057 0.000 1.473 102 I CA -0.330 60.952 61.300 -0.031 0.000 1.124 102 I CB 0.220 38.219 38.000 -0.001 0.000 1.129 102 I HN 0.341 nan 8.210 nan 0.000 0.428 103 Q N 1.844 121.562 119.800 -0.137 0.000 2.331 103 Q HA 0.407 4.747 4.340 -0.000 0.000 0.267 103 Q C -2.000 173.897 176.000 -0.173 0.000 1.006 103 Q CA -1.885 53.825 55.803 -0.155 0.000 0.818 103 Q CB 2.203 30.762 28.738 -0.299 0.000 1.276 103 Q HN -0.030 nan 8.270 nan 0.000 0.450 104 P HA -0.218 nan 4.420 nan 0.000 0.217 104 P C 0.960 178.253 177.300 -0.011 0.000 1.151 104 P CA 1.662 64.763 63.100 0.002 0.000 0.849 104 P CB 0.052 31.790 31.700 0.063 0.000 0.787 105 H N -1.940 117.113 119.070 -0.028 0.000 2.555 105 H HA 0.103 4.659 4.556 -0.000 0.000 0.269 105 H C 0.046 175.356 175.328 -0.029 0.000 0.988 105 H CA 0.226 56.268 56.048 -0.010 0.000 1.178 105 H CB -0.813 28.956 29.762 0.011 0.000 1.373 105 H HN -0.066 nan 8.280 nan 0.000 0.588 106 V N 3.599 123.201 119.914 -0.520 0.000 2.432 106 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 106 V C 0.122 176.133 176.094 -0.139 0.000 1.046 106 V CA -0.696 61.346 62.300 -0.429 0.000 0.945 106 V CB 0.963 32.397 31.823 -0.648 0.000 0.992 106 V HN 0.358 nan 8.190 nan 0.000 0.471 107 N N 2.775 121.472 118.700 -0.004 0.000 2.489 107 N HA 0.389 5.129 4.740 -0.000 0.000 0.284 107 N C -0.338 175.179 175.510 0.012 0.000 1.158 107 N CA -0.551 52.507 53.050 0.013 0.000 0.965 107 N CB 1.979 40.491 38.487 0.042 0.000 1.195 107 N HN 0.368 nan 8.380 nan 0.000 0.506 108 V N 1.002 120.919 119.914 0.006 0.000 2.540 108 V HA 0.230 4.350 4.120 -0.000 0.000 0.297 108 V C 1.429 177.532 176.094 0.015 0.000 1.024 108 V CA 1.404 63.708 62.300 0.006 0.000 1.105 108 V CB 0.087 31.913 31.823 0.004 0.000 0.938 108 V HN 1.048 nan 8.190 nan 0.000 0.482 109 G N 3.784 112.594 108.800 0.016 0.000 2.195 109 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.224 109 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.224 109 G C -0.034 174.883 174.900 0.028 0.000 0.990 109 G CA 0.014 45.125 45.100 0.018 0.000 0.639 109 G HN 0.653 nan 8.290 nan 0.000 0.514 113 V N 4.334 124.260 119.914 0.020 0.000 2.370 113 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 113 V C 0.328 176.420 176.094 -0.004 0.000 1.023 113 V CA -0.397 61.901 62.300 -0.003 0.000 0.857 113 V CB 1.781 33.591 31.823 -0.022 0.000 0.985 113 V HN 0.712 nan 8.190 nan 0.000 0.443 114 T N 3.482 118.029 114.554 -0.011 0.000 2.779 114 T HA 0.153 4.503 4.350 -0.000 0.000 0.296 114 T C 1.241 175.936 174.700 -0.009 0.000 0.938 114 T CA 0.374 62.465 62.100 -0.015 0.000 1.119 114 T CB 0.853 69.709 68.868 -0.020 0.000 0.891 114 T HN 0.989 nan 8.240 nan 0.000 0.526 115 T N 0.204 114.755 114.554 -0.004 0.000 3.060 115 T HA 0.451 4.801 4.350 -0.000 0.000 0.249 115 T C 0.801 175.507 174.700 0.010 0.000 1.079 115 T CA 0.016 62.124 62.100 0.013 0.000 1.013 115 T CB 0.281 69.166 68.868 0.027 0.000 0.975 115 T HN 0.775 nan 8.240 nan 0.000 0.518 116 G N -0.197 108.596 108.800 -0.012 0.000 2.498 116 G HA2 0.474 4.434 3.960 -0.000 0.000 0.301 116 G HA3 0.474 4.434 3.960 -0.000 0.000 0.301 116 G C -1.489 173.380 174.900 -0.052 0.000 1.577 116 G CA -0.758 44.328 45.100 -0.023 0.000 0.868 116 G HN 0.171 nan 8.290 nan 0.000 0.599 117 S N -0.243 115.426 115.700 -0.052 0.000 2.482 117 S HA 0.603 5.073 4.470 -0.000 0.000 0.303 117 S C 0.285 174.816 174.600 -0.114 0.000 1.091 117 S CA -0.648 57.500 58.200 -0.088 0.000 1.057 117 S CB 1.901 65.067 63.200 -0.057 0.000 1.031 117 S HN 0.780 nan 8.310 nan 0.000 0.485 118 V N 3.782 123.567 119.914 -0.215 0.000 2.485 118 V HA 0.124 4.244 4.120 -0.000 0.000 0.287 118 V C 0.699 176.705 176.094 -0.148 0.000 1.022 118 V CA 0.083 62.221 62.300 -0.270 0.000 1.067 118 V CB -0.262 31.181 31.823 -0.634 0.000 0.967 118 V HN 0.712 nan 8.190 nan 0.000 0.479 119 R N 5.376 125.844 120.500 -0.053 0.000 3.266 119 R HA 0.307 4.647 4.340 -0.000 0.000 0.224 119 R C 0.063 176.408 176.300 0.074 0.000 1.525 119 R CA -0.127 55.986 56.100 0.022 0.000 1.364 119 R CB -0.025 30.310 30.300 0.057 0.000 1.276 119 R HN 0.670 nan 8.270 nan 0.000 0.660 120 L N 1.969 123.247 121.223 0.092 0.000 2.851 120 L HA 0.102 4.442 4.340 -0.000 0.000 0.237 120 L C 0.369 177.344 176.870 0.176 0.000 1.257 120 L CA -0.201 54.769 54.840 0.217 0.000 1.061 120 L CB -0.712 41.532 42.059 0.307 0.000 1.372 120 L HN 0.511 nan 8.230 nan 0.000 0.493 121 D N -1.412 119.060 120.400 0.121 0.000 2.666 121 D HA 0.361 5.001 4.640 -0.000 0.000 0.252 121 D C 0.763 177.124 176.300 0.101 0.000 1.143 121 D CA -0.175 53.881 54.000 0.092 0.000 1.096 121 D CB 1.560 42.396 40.800 0.061 0.000 1.260 121 D HN -0.091 nan 8.370 nan 0.000 0.633 122 G N -1.584 107.260 108.800 0.075 0.000 2.649 122 G HA2 0.292 4.252 3.960 -0.000 0.000 0.199 122 G HA3 0.292 4.252 3.960 -0.000 0.000 0.199 122 G C 1.166 176.108 174.900 0.070 0.000 1.085 122 G CA 0.618 45.772 45.100 0.090 0.000 0.804 122 G HN 0.612 nan 8.290 nan 0.000 0.671 123 A N 1.766 124.576 122.820 -0.016 0.000 2.014 123 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 123 A C 2.640 180.315 177.584 0.151 0.000 1.163 123 A CA 2.234 54.209 52.037 -0.102 0.000 0.652 123 A CB -0.613 18.341 19.000 -0.077 0.000 0.808 123 A HN 0.764 nan 8.150 nan 0.000 0.449 124 S N 0.607 116.407 115.700 0.165 0.000 2.374 124 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 124 S C 1.707 176.446 174.600 0.232 0.000 1.037 124 S CA 1.640 59.969 58.200 0.215 0.000 1.024 124 S CB -0.866 62.414 63.200 0.134 0.000 0.861 124 S HN 0.460 nan 8.310 nan 0.000 0.456 125 L N 0.877 122.218 121.223 0.197 0.000 2.456 125 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 125 L C 2.342 179.277 176.870 0.109 0.000 1.148 125 L CA 1.045 55.975 54.840 0.150 0.000 0.825 125 L CB -0.732 41.408 42.059 0.135 0.000 0.937 125 L HN 0.511 nan 8.230 nan 0.000 0.450 126 H N -1.827 117.177 119.070 -0.109 0.000 2.551 126 H HA 0.022 4.578 4.556 -0.000 0.000 0.266 126 H C 1.377 176.334 175.328 -0.618 0.000 0.977 126 H CA 0.614 56.445 56.048 -0.360 0.000 1.163 126 H CB 0.411 29.881 29.762 -0.487 0.000 1.381 126 H HN 0.359 nan 8.280 nan 0.000 0.581 127 F N -0.110 119.859 119.950 0.031 0.000 2.637 127 F HA 0.417 4.944 4.527 -0.000 0.000 0.284 127 F C 0.946 176.654 175.800 -0.154 0.000 1.105 127 F CA 0.015 57.974 58.000 -0.068 0.000 1.356 127 F CB 0.977 39.921 39.000 -0.094 0.000 1.096 127 F HN -0.036 nan 8.300 nan 0.000 0.616 128 A N 0.178 123.007 122.820 0.015 0.000 2.574 128 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 128 A C -2.658 174.938 177.584 0.020 0.000 1.062 128 A CA -1.365 50.613 52.037 -0.099 0.000 0.686 128 A CB 0.525 19.266 19.000 -0.432 0.000 1.285 128 A HN -0.175 nan 8.150 nan 0.000 0.403 132 F N 5.031 124.998 119.950 0.027 0.000 2.538 132 F HA 0.282 4.809 4.527 -0.000 0.000 0.371 132 F C -1.950 173.863 175.800 0.023 0.000 1.087 132 F CA -1.965 56.051 58.000 0.027 0.000 1.250 132 F CB 0.667 39.689 39.000 0.036 0.000 1.110 132 F HN -0.203 nan 8.300 nan 0.000 0.570 133 P HA 0.181 nan 4.420 nan 0.000 0.281 133 P C -1.404 175.923 177.300 0.045 0.000 1.252 133 P CA -0.407 62.609 63.100 -0.141 0.000 0.778 133 P CB 1.179 32.725 31.700 -0.257 0.000 0.895 134 A N 3.887 126.755 122.820 0.079 0.000 2.807 134 A HA 0.393 4.713 4.320 -0.000 0.000 0.307 134 A C -0.099 177.513 177.584 0.046 0.000 1.532 134 A CA -0.391 51.704 52.037 0.097 0.000 1.215 134 A CB -0.503 18.535 19.000 0.063 0.000 1.127 134 A HN 0.471 nan 8.150 nan 0.000 0.543 135 V N 4.743 124.693 119.914 0.060 0.000 2.735 135 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 135 V C -2.444 173.686 176.094 0.060 0.000 1.061 135 V CA -2.085 60.239 62.300 0.039 0.000 0.913 135 V CB 2.606 34.436 31.823 0.012 0.000 1.005 135 V HN 0.707 nan 8.190 nan 0.000 0.428 136 P HA 0.189 nan 4.420 nan 0.000 0.274 136 P C -0.880 176.471 177.300 0.085 0.000 1.246 136 P CA -0.154 62.980 63.100 0.056 0.000 0.795 136 P CB 0.589 32.309 31.700 0.033 0.000 1.006 137 D N -0.079 120.370 120.400 0.082 0.000 2.458 137 D HA -0.068 4.572 4.640 -0.000 0.000 0.243 137 D C 0.877 177.247 176.300 0.118 0.000 1.146 137 D CA -0.043 54.019 54.000 0.105 0.000 0.877 137 D CB -0.015 40.836 40.800 0.084 0.000 1.176 137 D HN 0.188 nan 8.370 nan 0.000 0.461 138 F N 3.070 123.028 119.950 0.013 0.000 2.134 138 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 138 F C 1.774 177.578 175.800 0.008 0.000 1.097 138 F CA 1.494 59.499 58.000 0.007 0.000 1.264 138 F CB -0.015 38.987 39.000 0.004 0.000 1.001 138 F HN 0.482 nan 8.300 nan 0.000 0.479 139 D N -0.134 120.315 120.400 0.083 0.000 2.104 139 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 139 D C 2.542 178.798 176.300 -0.073 0.000 0.994 139 D CA 1.780 55.776 54.000 -0.006 0.000 0.830 139 D CB -0.710 40.116 40.800 0.042 0.000 0.959 139 D HN 0.223 nan 8.370 nan 0.000 0.452 140 V N 1.633 121.524 119.914 -0.039 0.000 2.295 140 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 140 V C 2.610 178.651 176.094 -0.087 0.000 1.049 140 V CA 1.829 64.104 62.300 -0.042 0.000 1.024 140 V CB -0.868 30.954 31.823 -0.002 0.000 0.648 140 V HN 0.181 nan 8.190 nan 0.000 0.447 141 A N -0.230 122.515 122.820 -0.125 0.000 1.908 141 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 141 A C 2.397 179.840 177.584 -0.235 0.000 1.181 141 A CA 2.597 54.535 52.037 -0.165 0.000 0.627 141 A CB -1.059 17.835 19.000 -0.176 0.000 0.818 141 A HN 0.512 nan 8.150 nan 0.000 0.445 142 T N 0.597 114.933 114.554 -0.364 0.000 2.684 142 T HA 0.094 4.444 4.350 -0.000 0.000 0.267 142 T C 1.397 175.999 174.700 -0.164 0.000 1.036 142 T CA 1.067 62.975 62.100 -0.321 0.000 1.148 142 T CB -0.668 67.975 68.868 -0.374 0.000 0.863 142 T HN 0.714 nan 8.240 nan 0.000 0.436 146 A N 1.728 124.511 122.820 -0.061 0.000 1.883 146 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 146 A C 2.269 179.831 177.584 -0.037 0.000 1.186 146 A CA 2.402 54.411 52.037 -0.047 0.000 0.624 146 A CB -0.873 18.100 19.000 -0.046 0.000 0.822 146 A HN 0.497 nan 8.150 nan 0.000 0.444 147 A N -0.325 122.473 122.820 -0.037 0.000 1.940 147 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 147 A C 2.486 180.053 177.584 -0.028 0.000 1.176 147 A CA 2.217 54.237 52.037 -0.029 0.000 0.631 147 A CB -0.948 18.035 19.000 -0.027 0.000 0.814 147 A HN 1.076 nan 8.150 nan 0.000 0.446 148 A N -0.858 121.943 122.820 -0.032 0.000 1.898 148 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 148 A C 2.121 179.685 177.584 -0.033 0.000 1.181 148 A CA 1.551 53.570 52.037 -0.030 0.000 0.620 148 A CB -0.523 18.458 19.000 -0.032 0.000 0.819 148 A HN 0.634 nan 8.150 nan 0.000 0.442 149 Q N -0.451 119.326 119.800 -0.038 0.000 2.084 149 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 149 Q C 1.874 177.857 176.000 -0.028 0.000 0.978 149 Q CA 1.665 57.445 55.803 -0.037 0.000 0.844 149 Q CB -0.198 28.517 28.738 -0.038 0.000 0.898 149 Q HN 0.759 nan 8.270 nan 0.000 0.426 150 E N 0.322 120.507 120.200 -0.025 0.000 2.265 150 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 150 E C 1.775 178.365 176.600 -0.017 0.000 0.996 150 E CA 1.171 57.559 56.400 -0.020 0.000 0.832 150 E CB 0.033 29.722 29.700 -0.019 0.000 0.756 150 E HN 0.279 nan 8.360 nan 0.000 0.491 151 S N -0.898 114.791 115.700 -0.018 0.000 2.603 151 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 151 S C 1.603 176.195 174.600 -0.014 0.000 0.967 151 S CA 0.315 58.506 58.200 -0.015 0.000 0.920 151 S CB 0.308 63.500 63.200 -0.014 0.000 0.773 151 S HN 0.358 nan 8.310 nan 0.000 0.529 152 G N 0.571 109.361 108.800 -0.017 0.000 2.184 152 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.264 152 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.264 152 G C 0.322 175.211 174.900 -0.019 0.000 0.975 152 G CA 0.066 45.157 45.100 -0.016 0.000 0.642 152 G HN 1.303 nan 8.290 nan 0.000 0.536 153 A N -0.131 122.675 122.820 -0.022 0.000 2.332 153 A HA 0.693 5.013 4.320 -0.000 0.000 0.258 153 A C 0.768 178.324 177.584 -0.045 0.000 1.087 153 A CA 0.923 52.946 52.037 -0.024 0.000 0.802 153 A CB 0.388 19.377 19.000 -0.019 0.000 1.042 153 A HN 0.766 nan 8.150 nan 0.000 0.489 154 T N 1.546 116.068 114.554 -0.053 0.000 2.761 154 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 154 T C -0.070 174.514 174.700 -0.193 0.000 0.934 154 T CA -0.115 61.913 62.100 -0.120 0.000 1.091 154 T CB 0.271 69.081 68.868 -0.096 0.000 0.896 154 T HN 0.437 nan 8.240 nan 0.000 0.515 155 V N 5.099 124.862 119.914 -0.251 0.000 2.483 155 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 155 V C 0.047 175.925 176.094 -0.360 0.000 1.035 155 V CA -0.978 61.194 62.300 -0.214 0.000 0.896 155 V CB 1.303 33.063 31.823 -0.104 0.000 0.986 155 V HN 0.852 nan 8.190 nan 0.000 0.447 159 V N 0.654 120.544 119.914 -0.040 0.000 2.583 159 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 159 V C 0.376 176.393 176.094 -0.130 0.000 1.051 159 V CA 0.030 62.281 62.300 -0.080 0.000 1.010 159 V CB 1.295 33.067 31.823 -0.086 0.000 0.988 159 V HN 0.757 nan 8.190 nan 0.000 0.478 160 T N 3.994 118.459 114.554 -0.148 0.000 2.823 160 T HA 0.645 4.995 4.350 -0.000 0.000 0.279 160 T C -0.022 174.515 174.700 -0.273 0.000 0.998 160 T CA -0.288 61.700 62.100 -0.187 0.000 0.994 160 T CB 1.606 70.407 68.868 -0.111 0.000 0.960 160 T HN 0.895 nan 8.240 nan 0.000 0.448 161 A N 2.303 124.875 122.820 -0.412 0.000 2.276 161 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 161 A C 0.339 177.831 177.584 -0.154 0.000 1.235 161 A CA -0.499 51.241 52.037 -0.495 0.000 0.867 161 A CB 0.431 18.845 19.000 -0.977 0.000 1.137 161 A HN 0.642 nan 8.150 nan 0.000 0.527 162 S N 2.118 117.767 115.700 -0.084 0.000 2.498 162 S HA 0.537 5.007 4.470 -0.000 0.000 0.324 162 S C -0.266 174.365 174.600 0.052 0.000 1.071 162 S CA -0.345 57.859 58.200 0.008 0.000 1.113 162 S CB 0.508 63.697 63.200 -0.018 0.000 0.976 162 S HN 0.919 nan 8.310 nan 0.000 0.462 163 S N 3.366 119.106 115.700 0.067 0.000 2.454 163 S HA 0.336 4.806 4.470 -0.000 0.000 0.306 163 S C 0.438 175.030 174.600 -0.015 0.000 1.100 163 S CA -0.632 57.577 58.200 0.016 0.000 1.087 163 S CB 1.128 64.275 63.200 -0.088 0.000 1.019 163 S HN 0.743 nan 8.310 nan 0.000 0.480 164 D N 2.243 122.641 120.400 -0.004 0.000 2.384 164 D HA 0.052 4.692 4.640 -0.000 0.000 0.222 164 D C 0.856 177.144 176.300 -0.020 0.000 0.976 164 D CA 1.032 55.033 54.000 0.002 0.000 0.915 164 D CB 0.125 40.945 40.800 0.033 0.000 0.896 164 D HN 0.710 nan 8.370 nan 0.000 0.523 165 T N -4.212 110.294 114.554 -0.080 0.000 2.906 165 T HA 0.312 4.662 4.350 -0.000 0.000 0.295 165 T C 0.345 174.983 174.700 -0.103 0.000 1.075 165 T CA -0.911 61.157 62.100 -0.054 0.000 1.005 165 T CB 1.186 70.015 68.868 -0.064 0.000 1.136 165 T HN -0.109 nan 8.240 nan 0.000 0.498 166 F N -0.244 119.575 119.950 -0.218 0.000 2.619 166 F HA 0.289 4.816 4.527 -0.000 0.000 0.293 166 F C 0.861 176.331 175.800 -0.550 0.000 1.119 166 F CA 0.346 58.102 58.000 -0.406 0.000 1.445 166 F CB -0.024 38.697 39.000 -0.464 0.000 1.119 166 F HN 0.674 nan 8.300 nan 0.000 0.573 167 Y N 0.994 121.256 120.300 -0.064 0.000 2.344 167 Y HA 0.171 4.721 4.550 -0.000 0.000 0.261 167 Y C -0.446 175.278 175.900 -0.292 0.000 1.080 167 Y CA 0.484 58.503 58.100 -0.135 0.000 1.151 167 Y CB -1.834 36.633 38.460 0.013 0.000 1.059 167 Y HN -0.229 nan 8.280 nan 0.000 0.490 168 P HA -0.066 nan 4.420 nan 0.000 0.219 168 P C 1.388 178.422 177.300 -0.442 0.000 1.150 168 P CA 2.048 65.016 63.100 -0.220 0.000 0.814 168 P CB -0.184 31.453 31.700 -0.105 0.000 0.787 169 G N -0.097 108.328 108.800 -0.625 0.000 2.598 169 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 169 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 169 G C 1.265 175.682 174.900 -0.805 0.000 1.131 169 G CA 0.209 44.657 45.100 -1.087 0.000 0.785 169 G HN 0.370 nan 8.290 nan 0.000 0.539 170 Q N -0.524 118.788 119.800 -0.813 0.000 2.175 170 Q HA 0.205 4.545 4.340 -0.000 0.000 0.225 170 Q C -0.078 175.545 176.000 -0.629 0.000 0.837 170 Q CA -0.320 54.745 55.803 -1.230 0.000 1.032 170 Q CB 0.549 28.440 28.738 -1.411 0.000 1.137 170 Q HN 0.550 nan 8.270 nan 0.000 0.483 171 E N 1.755 121.715 120.200 -0.400 0.000 2.228 171 E HA -0.237 4.113 4.350 -0.000 0.000 0.213 171 E C -0.871 175.529 176.600 -0.334 0.000 1.282 171 E CA 0.212 56.426 56.400 -0.309 0.000 0.707 171 E CB -0.336 29.328 29.700 -0.061 0.000 1.150 171 E HN 0.333 nan 8.360 nan 0.000 0.362 172 R N 0.124 120.422 120.500 -0.337 0.000 2.297 172 R HA 0.192 4.532 4.340 -0.000 0.000 0.308 172 R C 0.269 176.451 176.300 -0.197 0.000 1.029 172 R CA -0.128 55.876 56.100 -0.161 0.000 0.929 172 R CB 0.500 30.772 30.300 -0.046 0.000 1.046 172 R HN 0.219 nan 8.270 nan 0.000 0.461 173 Y N -0.473 119.854 120.300 0.044 0.000 2.442 173 Y HA 0.037 4.587 4.550 -0.000 0.000 0.250 173 Y C 0.691 176.615 175.900 0.040 0.000 1.113 173 Y CA -0.168 57.954 58.100 0.036 0.000 1.273 173 Y CB 0.537 39.008 38.460 0.019 0.000 1.138 173 Y HN 0.504 nan 8.280 nan 0.000 0.522 174 D N 1.660 122.173 120.400 0.189 0.000 2.608 174 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 174 D C 0.017 176.381 176.300 0.108 0.000 1.123 174 D CA 0.222 54.304 54.000 0.138 0.000 1.030 174 D CB -0.202 40.678 40.800 0.133 0.000 1.093 174 D HN 0.251 nan 8.370 nan 0.000 0.497 175 T N -2.362 112.229 114.554 0.062 0.000 2.831 175 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 175 T C 1.040 175.752 174.700 0.020 0.000 1.070 175 T CA -0.906 61.191 62.100 -0.006 0.000 1.010 175 T CB 0.379 69.223 68.868 -0.040 0.000 1.264 175 T HN 0.074 nan 8.240 nan 0.000 0.532 176 F N 1.669 121.550 119.950 -0.115 0.000 2.043 176 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 176 F C 2.667 178.446 175.800 -0.035 0.000 1.121 176 F CA 2.693 60.648 58.000 -0.075 0.000 1.199 176 F CB -0.453 38.492 39.000 -0.091 0.000 0.968 176 F HN 0.805 nan 8.300 nan 0.000 0.478 177 T N -2.714 111.688 114.554 -0.254 0.000 3.043 177 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 177 T C 1.752 176.368 174.700 -0.142 0.000 1.094 177 T CA 0.691 62.612 62.100 -0.299 0.000 1.127 177 T CB -0.452 68.356 68.868 -0.100 0.000 0.905 177 T HN 0.791 nan 8.240 nan 0.000 0.490 178 G N 1.801 110.574 108.800 -0.046 0.000 2.168 178 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 178 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 178 G C 0.087 175.076 174.900 0.150 0.000 0.997 178 G CA 0.252 45.387 45.100 0.058 0.000 0.708 178 G HN 0.728 nan 8.290 nan 0.000 0.520 179 R N -1.123 119.427 120.500 0.084 0.000 2.778 179 R HA 0.698 5.038 4.340 -0.000 0.000 0.277 179 R C -0.736 175.586 176.300 0.038 0.000 0.977 179 R CA -0.861 55.308 56.100 0.115 0.000 0.950 179 R CB 2.527 32.864 30.300 0.062 0.000 1.165 179 R HN 0.081 nan 8.270 nan 0.000 0.474 180 V N 2.286 122.231 119.914 0.053 0.000 2.540 180 V HA 0.200 4.320 4.120 -0.000 0.000 0.302 180 V C 0.118 176.262 176.094 0.083 0.000 1.035 180 V CA -0.891 61.396 62.300 -0.022 0.000 0.873 180 V CB 2.034 33.737 31.823 -0.200 0.000 0.992 180 V HN 0.537 nan 8.190 nan 0.000 0.428 181 V N 5.616 125.595 119.914 0.108 0.000 3.032 181 V HA 0.066 4.186 4.120 -0.000 0.000 0.307 181 V C 1.816 177.975 176.094 0.108 0.000 1.097 181 V CA 0.714 63.083 62.300 0.116 0.000 1.191 181 V CB 0.955 32.867 31.823 0.149 0.000 0.964 181 V HN 0.974 nan 8.190 nan 0.000 0.494 182 R N 3.472 124.007 120.500 0.059 0.000 2.112 182 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 182 R C 2.332 178.615 176.300 -0.027 0.000 1.137 182 R CA 2.508 58.621 56.100 0.023 0.000 0.944 182 R CB -0.420 29.883 30.300 0.005 0.000 0.857 182 R HN 0.843 nan 8.270 nan 0.000 0.435 183 R N -0.700 119.744 120.500 -0.094 0.000 2.153 183 R HA -0.199 4.141 4.340 -0.000 0.000 0.252 183 R C 1.295 177.347 176.300 -0.413 0.000 1.158 183 R CA 2.232 58.151 56.100 -0.301 0.000 0.975 183 R CB -0.250 29.770 30.300 -0.467 0.000 0.871 183 R HN 0.345 nan 8.270 nan 0.000 0.450 184 F N 0.058 120.021 119.950 0.022 0.000 2.678 184 F HA 0.228 4.755 4.527 -0.000 0.000 0.305 184 F C 0.348 176.144 175.800 -0.007 0.000 1.090 184 F CA -0.544 57.466 58.000 0.017 0.000 1.272 184 F CB 0.480 39.494 39.000 0.024 0.000 1.060 184 F HN -0.076 nan 8.300 nan 0.000 0.576 185 Q N 0.507 120.384 119.800 0.128 0.000 2.289 185 Q HA 0.304 4.644 4.340 -0.000 0.000 0.273 185 Q C 1.279 177.316 176.000 0.062 0.000 1.029 185 Q CA 0.885 56.763 55.803 0.126 0.000 0.896 185 Q CB 0.651 29.455 28.738 0.110 0.000 1.182 185 Q HN 0.516 nan 8.270 nan 0.000 0.385 186 G N 1.802 110.653 108.800 0.085 0.000 2.179 186 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 186 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 186 G C 0.390 175.245 174.900 -0.074 0.000 0.977 186 G CA 0.363 45.469 45.100 0.010 0.000 0.641 186 G HN 0.754 nan 8.290 nan 0.000 0.533 190 E N -0.020 120.059 120.200 -0.201 0.000 2.051 190 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 190 E C 1.157 177.680 176.600 -0.128 0.000 0.991 190 E CA 2.023 58.258 56.400 -0.274 0.000 0.799 190 E CB -0.165 29.206 29.700 -0.548 0.000 0.748 190 E HN 0.472 nan 8.360 nan 0.000 0.449 191 W N 0.938 122.242 121.300 0.007 0.000 2.358 191 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 191 W C 2.640 179.124 176.519 -0.059 0.000 1.208 191 W CA 0.530 57.845 57.345 -0.050 0.000 1.274 191 W CB -0.232 29.145 29.460 -0.138 0.000 1.138 191 W HN 0.240 nan 8.180 nan 0.000 0.515 192 Q N 0.963 120.858 119.800 0.158 0.000 2.050 192 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 192 Q C 0.487 176.530 176.000 0.072 0.000 0.980 192 Q CA 1.419 57.273 55.803 0.084 0.000 0.840 192 Q CB -0.332 28.443 28.738 0.061 0.000 0.898 192 Q HN 0.064 nan 8.270 nan 0.000 0.424 196 V N 2.196 122.120 119.914 0.016 0.000 2.694 196 V HA 0.116 4.236 4.120 -0.000 0.000 0.306 196 V C 1.744 177.777 176.094 -0.103 0.000 1.054 196 V CA 0.500 62.757 62.300 -0.072 0.000 1.161 196 V CB 1.312 33.056 31.823 -0.131 0.000 0.916 196 V HN 0.272 nan 8.190 nan 0.000 0.490 197 L N 3.596 124.737 121.223 -0.138 0.000 2.202 197 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 197 L C 0.815 177.573 176.870 -0.186 0.000 1.083 197 L CA 0.844 55.589 54.840 -0.159 0.000 0.790 197 L CB -0.114 41.861 42.059 -0.140 0.000 0.942 197 L HN 1.003 nan 8.230 nan 0.000 0.452 198 N N -2.733 115.835 118.700 -0.219 0.000 2.961 198 N HA 0.345 5.085 4.740 -0.000 0.000 0.245 198 N C -1.443 173.912 175.510 -0.258 0.000 1.404 198 N CA -0.761 52.179 53.050 -0.182 0.000 0.880 198 N CB 1.053 39.480 38.487 -0.100 0.000 1.461 198 N HN -0.286 nan 8.380 nan 0.000 0.510 199 F N 0.205 120.099 119.950 -0.094 0.000 2.469 199 F HA 0.565 5.092 4.527 -0.000 0.000 0.332 199 F C -0.070 175.670 175.800 -0.102 0.000 1.103 199 F CA 0.020 57.951 58.000 -0.115 0.000 0.979 199 F CB 1.752 40.666 39.000 -0.143 0.000 1.137 199 F HN 0.820 nan 8.300 nan 0.000 0.463 203 S N 1.027 116.723 115.700 -0.006 0.000 2.370 203 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 203 S C 2.197 176.789 174.600 -0.015 0.000 1.033 203 S CA 1.283 59.475 58.200 -0.013 0.000 1.011 203 S CB -0.339 62.851 63.200 -0.016 0.000 0.852 203 S HN 0.299 nan 8.310 nan 0.000 0.457 204 A N 1.712 124.527 122.820 -0.008 0.000 1.908 204 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 204 A C 2.470 180.060 177.584 0.008 0.000 1.181 204 A CA 2.202 54.243 52.037 0.006 0.000 0.627 204 A CB -1.698 17.311 19.000 0.016 0.000 0.818 204 A HN 0.606 nan 8.150 nan 0.000 0.445 205 T N 0.001 114.554 114.554 -0.002 0.000 2.737 205 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 205 T C 1.875 176.510 174.700 -0.108 0.000 1.038 205 T CA 1.464 63.554 62.100 -0.017 0.000 1.144 205 T CB -0.419 68.445 68.868 -0.008 0.000 0.866 205 T HN 0.339 nan 8.240 nan 0.000 0.434 206 L N 1.055 122.215 121.223 -0.105 0.000 1.989 206 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 206 L C 2.171 178.954 176.870 -0.144 0.000 1.071 206 L CA 1.706 56.452 54.840 -0.158 0.000 0.749 206 L CB -0.704 41.297 42.059 -0.097 0.000 0.890 206 L HN 0.239 nan 8.230 nan 0.000 0.431 207 L N -1.037 120.146 121.223 -0.065 0.000 2.093 207 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 207 L C 1.284 178.152 176.870 -0.003 0.000 1.085 207 L CA 0.646 55.474 54.840 -0.021 0.000 0.755 207 L CB -1.106 40.961 42.059 0.013 0.000 0.904 207 L HN 0.269 nan 8.230 nan 0.000 0.435 211 A N 1.130 123.954 122.820 0.008 0.000 2.067 211 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 211 A C 1.922 179.582 177.584 0.126 0.000 1.158 211 A CA 2.254 54.369 52.037 0.131 0.000 0.661 211 A CB -0.443 18.717 19.000 0.267 0.000 0.801 211 A HN 1.022 nan 8.150 nan 0.000 0.452 212 S N -1.994 113.666 115.700 -0.067 0.000 2.556 212 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 212 S C 0.842 175.390 174.600 -0.087 0.000 0.970 212 S CA 0.642 58.722 58.200 -0.199 0.000 0.912 212 S CB 0.086 62.990 63.200 -0.493 0.000 0.790 212 S HN 0.240 nan 8.310 nan 0.000 0.504 213 S N 0.487 116.151 115.700 -0.059 0.000 2.846 213 S HA 0.542 5.012 4.470 -0.000 0.000 0.249 213 S C 1.003 175.605 174.600 0.003 0.000 1.028 213 S CA -0.129 58.053 58.200 -0.030 0.000 1.043 213 S CB 0.622 63.782 63.200 -0.067 0.000 0.990 213 S HN 1.010 nan 8.310 nan 0.000 0.564 214 G N 1.984 110.798 108.800 0.023 0.000 2.198 214 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 214 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 214 G C -0.165 174.768 174.900 0.056 0.000 1.025 214 G CA 0.232 45.358 45.100 0.043 0.000 0.769 214 G HN 0.480 nan 8.290 nan 0.000 0.507 215 L N -1.036 120.221 121.223 0.058 0.000 2.330 215 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 215 L C 0.442 177.382 176.870 0.117 0.000 1.013 215 L CA -1.126 53.782 54.840 0.114 0.000 0.816 215 L CB 1.658 43.798 42.059 0.135 0.000 1.287 215 L HN -0.017 nan 8.230 nan 0.000 0.435 216 K N 1.691 122.183 120.400 0.153 0.000 2.211 216 K HA 0.778 5.098 4.320 -0.000 0.000 0.275 216 K C -0.765 175.932 176.600 0.160 0.000 1.024 216 K CA -0.333 56.027 56.287 0.121 0.000 0.887 216 K CB 1.859 34.408 32.500 0.082 0.000 1.084 216 K HN 0.676 nan 8.250 nan 0.000 0.463 217 A N 1.778 124.666 122.820 0.114 0.000 2.556 217 A HA 0.912 5.232 4.320 -0.000 0.000 0.294 217 A C -0.807 176.816 177.584 0.065 0.000 1.091 217 A CA -0.629 51.477 52.037 0.114 0.000 0.704 217 A CB 2.099 21.146 19.000 0.079 0.000 1.300 217 A HN 0.740 nan 8.150 nan 0.000 0.406 218 G N -1.581 107.253 108.800 0.056 0.000 2.623 218 G HA2 0.588 4.548 3.960 -0.000 0.000 0.290 218 G HA3 0.588 4.548 3.960 -0.000 0.000 0.290 218 G C -1.565 173.348 174.900 0.022 0.000 1.437 218 G CA 0.184 45.299 45.100 0.025 0.000 0.798 218 G HN 1.936 nan 8.290 nan 0.000 0.488 219 C N 0.567 119.871 119.300 0.007 0.000 2.607 219 C HA 0.783 5.243 4.460 -0.000 0.000 0.350 219 C C -0.852 174.137 174.990 -0.001 0.000 1.101 219 C CA -0.411 58.611 59.018 0.007 0.000 1.282 219 C CB 0.342 28.084 27.740 0.003 0.000 1.825 219 C HN 1.067 nan 8.230 nan 0.000 0.460 220 V N 5.945 125.859 119.914 0.001 0.000 2.735 220 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 220 V C -0.167 175.929 176.094 0.003 0.000 1.061 220 V CA 0.494 62.793 62.300 -0.001 0.000 0.913 220 V CB 1.899 33.718 31.823 -0.006 0.000 1.005 220 V HN 1.577 nan 8.190 nan 0.000 0.428 221 A N 3.859 126.682 122.820 0.005 0.000 2.549 221 A HA 0.877 5.197 4.320 -0.000 0.000 0.297 221 A C -0.254 177.336 177.584 0.010 0.000 1.061 221 A CA -0.137 51.904 52.037 0.006 0.000 0.690 221 A CB 1.767 20.771 19.000 0.005 0.000 1.287 221 A HN 1.579 nan 8.150 nan 0.000 0.402 222 G N 0.162 108.966 108.800 0.008 0.000 2.348 222 G HA2 0.523 4.483 3.960 -0.000 0.000 0.312 222 G HA3 0.523 4.483 3.960 -0.000 0.000 0.312 222 G C -0.450 174.455 174.900 0.008 0.000 1.126 222 G CA -0.363 44.742 45.100 0.009 0.000 0.865 222 G HN 0.938 nan 8.290 nan 0.000 0.474 223 V N 3.643 123.564 119.914 0.010 0.000 2.439 223 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 223 V C 1.335 177.430 176.094 0.001 0.000 1.040 223 V CA 0.106 62.407 62.300 0.002 0.000 1.002 223 V CB 0.541 32.362 31.823 -0.004 0.000 1.000 223 V HN 0.761 nan 8.190 nan 0.000 0.477 224 I N 2.945 123.517 120.570 0.002 0.000 3.854 224 I HA 0.509 4.679 4.170 -0.000 0.000 0.312 224 I C 0.535 176.654 176.117 0.003 0.000 1.273 224 I CA 0.712 62.012 61.300 0.000 0.000 1.298 224 I CB 0.567 38.568 38.000 0.002 0.000 1.071 224 I HN 0.458 nan 8.210 nan 0.000 0.428 225 I N 1.332 121.904 120.570 0.004 0.000 2.775 225 I HA 0.361 4.531 4.170 -0.000 0.000 0.295 225 I C -1.883 174.232 176.117 -0.003 0.000 1.287 225 I CA -0.606 60.697 61.300 0.005 0.000 1.029 225 I CB 2.177 40.185 38.000 0.014 0.000 1.282 225 I HN 0.026 nan 8.210 nan 0.000 0.426 226 N N 6.790 125.488 118.700 -0.005 0.000 2.476 226 N HA 0.325 5.065 4.740 -0.000 0.000 0.257 226 N C 0.358 175.869 175.510 0.003 0.000 0.970 226 N CA -0.458 52.584 53.050 -0.013 0.000 0.938 226 N CB 1.425 39.898 38.487 -0.024 0.000 1.144 226 N HN 0.588 nan 8.380 nan 0.000 0.500 227 R N 1.107 121.615 120.500 0.013 0.000 2.328 227 R HA -0.034 4.306 4.340 -0.000 0.000 0.207 227 R C 1.247 177.566 176.300 0.032 0.000 1.056 227 R CA 0.848 56.965 56.100 0.028 0.000 1.016 227 R CB -0.418 29.914 30.300 0.053 0.000 0.872 227 R HN 0.669 nan 8.270 nan 0.000 0.471 228 T N -3.598 110.968 114.554 0.020 0.000 3.022 228 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 228 T C 0.744 175.454 174.700 0.017 0.000 1.060 228 T CA -0.135 61.978 62.100 0.021 0.000 1.013 228 T CB 0.510 69.386 68.868 0.014 0.000 0.982 228 T HN 0.076 nan 8.240 nan 0.000 0.508 229 Q N 0.950 120.757 119.800 0.013 0.000 2.214 229 Q HA 0.456 4.796 4.340 -0.000 0.000 0.251 229 Q C 0.750 176.761 176.000 0.017 0.000 0.936 229 Q CA -0.750 55.060 55.803 0.013 0.000 0.894 229 Q CB 1.893 30.637 28.738 0.009 0.000 1.252 229 Q HN 0.430 nan 8.270 nan 0.000 0.448 230 K N 0.178 120.588 120.400 0.017 0.000 2.166 230 K HA 0.068 4.388 4.320 -0.000 0.000 0.201 230 K C 0.567 177.178 176.600 0.019 0.000 1.052 230 K CA 0.263 56.561 56.287 0.019 0.000 0.969 230 K CB 0.271 32.781 32.500 0.018 0.000 0.761 230 K HN 0.443 nan 8.250 nan 0.000 0.459 231 E N 1.470 121.680 120.200 0.017 0.000 2.452 231 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 231 E C -0.809 175.802 176.600 0.018 0.000 0.987 231 E CA 0.042 56.452 56.400 0.017 0.000 0.926 231 E CB 0.447 30.157 29.700 0.016 0.000 0.934 231 E HN 0.253 nan 8.360 nan 0.000 0.452 232 I N 5.798 126.380 120.570 0.019 0.000 2.437 232 I HA 0.263 4.433 4.170 -0.000 0.000 0.298 232 I C -1.891 174.237 176.117 0.019 0.000 0.984 232 I CA -2.371 58.941 61.300 0.020 0.000 1.214 232 I CB 1.751 39.765 38.000 0.024 0.000 1.365 232 I HN 0.477 nan 8.210 nan 0.000 0.469 233 P HA 0.139 nan 4.420 nan 0.000 0.282 233 P C -1.137 176.173 177.300 0.015 0.000 1.262 233 P CA -0.372 62.735 63.100 0.011 0.000 0.773 233 P CB 0.490 32.190 31.700 0.001 0.000 0.879 234 D N 1.717 122.133 120.400 0.026 0.000 2.369 234 D HA -0.102 4.538 4.640 -0.000 0.000 0.241 234 D C 0.929 177.264 176.300 0.058 0.000 1.271 234 D CA -0.303 53.727 54.000 0.050 0.000 0.942 234 D CB 0.722 41.554 40.800 0.054 0.000 1.129 234 D HN 0.466 nan 8.370 nan 0.000 0.476 235 H N 0.114 119.189 119.070 0.008 0.000 2.456 235 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 235 H C 1.773 177.105 175.328 0.006 0.000 1.079 235 H CA 1.622 57.674 56.048 0.007 0.000 1.322 235 H CB 0.148 29.913 29.762 0.005 0.000 1.388 235 H HN 0.579 nan 8.280 nan 0.000 0.538 236 A N -0.154 122.749 122.820 0.139 0.000 1.874 236 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 236 A C 2.602 180.211 177.584 0.042 0.000 1.189 236 A CA 1.618 53.712 52.037 0.095 0.000 0.615 236 A CB -0.769 18.273 19.000 0.070 0.000 0.830 236 A HN 0.505 nan 8.150 nan 0.000 0.443 237 T N 0.494 115.063 114.554 0.025 0.000 2.821 237 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 237 T C 1.810 176.506 174.700 -0.007 0.000 1.046 237 T CA 1.352 63.458 62.100 0.010 0.000 1.139 237 T CB -0.494 68.381 68.868 0.011 0.000 0.871 237 T HN 0.295 nan 8.240 nan 0.000 0.454 238 L N 0.157 121.363 121.223 -0.030 0.000 2.046 238 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 238 L C 2.890 179.727 176.870 -0.055 0.000 1.077 238 L CA 1.070 55.875 54.840 -0.058 0.000 0.747 238 L CB -0.489 41.501 42.059 -0.115 0.000 0.896 238 L HN 0.087 nan 8.230 nan 0.000 0.432 239 K N 0.190 120.563 120.400 -0.045 0.000 2.097 239 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 239 K C 1.931 178.530 176.600 -0.001 0.000 1.050 239 K CA 1.266 57.544 56.287 -0.015 0.000 0.938 239 K CB -0.152 32.370 32.500 0.037 0.000 0.718 239 K HN 0.355 nan 8.250 nan 0.000 0.442 240 E N 0.024 120.226 120.200 0.004 0.000 2.358 240 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 240 E C 1.176 177.776 176.600 -0.000 0.000 1.010 240 E CA 0.759 57.162 56.400 0.005 0.000 0.856 240 E CB 0.285 29.990 29.700 0.010 0.000 0.795 240 E HN 0.094 nan 8.360 nan 0.000 0.504 241 T N 0.673 115.224 114.554 -0.005 0.000 2.809 241 T HA -0.071 4.279 4.350 -0.000 0.000 0.260 241 T C 1.347 176.042 174.700 -0.007 0.000 1.039 241 T CA 1.054 63.152 62.100 -0.005 0.000 1.141 241 T CB -0.069 68.795 68.868 -0.006 0.000 0.869 241 T HN 0.251 nan 8.240 nan 0.000 0.437 242 E N 1.402 121.595 120.200 -0.012 0.000 2.118 242 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 242 E C 2.470 179.064 176.600 -0.011 0.000 0.992 242 E CA 1.111 57.503 56.400 -0.013 0.000 0.804 242 E CB -0.194 29.494 29.700 -0.020 0.000 0.741 242 E HN 0.461 nan 8.360 nan 0.000 0.458 243 A N 1.588 124.403 122.820 -0.008 0.000 1.930 243 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 243 A C 2.130 179.710 177.584 -0.007 0.000 1.175 243 A CA 1.234 53.267 52.037 -0.007 0.000 0.627 243 A CB -0.367 18.631 19.000 -0.003 0.000 0.815 243 A HN 0.066 nan 8.150 nan 0.000 0.443 244 R N -0.310 120.186 120.500 -0.005 0.000 2.115 244 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 244 R C 2.144 178.439 176.300 -0.007 0.000 1.100 244 R CA 1.483 57.580 56.100 -0.006 0.000 0.980 244 R CB -0.208 30.089 30.300 -0.004 0.000 0.875 244 R HN 0.469 nan 8.270 nan 0.000 0.445 245 S N 1.347 117.043 115.700 -0.006 0.000 2.356 245 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 245 S C 1.911 176.506 174.600 -0.008 0.000 1.032 245 S CA 1.583 59.779 58.200 -0.006 0.000 1.005 245 S CB -0.286 62.911 63.200 -0.004 0.000 0.867 245 S HN 0.556 nan 8.310 nan 0.000 0.449 246 I N -0.060 120.504 120.570 -0.011 0.000 2.439 246 I HA 0.005 4.175 4.170 -0.000 0.000 0.251 246 I C 2.151 178.259 176.117 -0.014 0.000 1.139 246 I CA 1.404 62.696 61.300 -0.014 0.000 1.438 246 I CB -0.283 37.706 38.000 -0.019 0.000 1.085 246 I HN 0.053 nan 8.210 nan 0.000 0.427 247 K N 1.876 122.268 120.400 -0.013 0.000 2.057 247 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 247 K C 1.900 178.492 176.600 -0.013 0.000 1.049 247 K CA 1.806 58.086 56.287 -0.012 0.000 0.931 247 K CB -0.655 31.839 32.500 -0.010 0.000 0.714 247 K HN 0.285 nan 8.250 nan 0.000 0.440 248 V N -0.110 119.796 119.914 -0.012 0.000 2.427 248 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 248 V C 2.195 178.280 176.094 -0.015 0.000 1.051 248 V CA 1.658 63.950 62.300 -0.014 0.000 1.048 248 V CB -0.109 31.706 31.823 -0.014 0.000 0.666 248 V HN 0.265 nan 8.190 nan 0.000 0.456 249 V N -0.661 119.246 119.914 -0.013 0.000 2.548 249 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 249 V C 2.294 178.380 176.094 -0.014 0.000 1.055 249 V CA 1.782 64.074 62.300 -0.012 0.000 1.065 249 V CB 0.487 32.306 31.823 -0.007 0.000 0.681 249 V HN 0.382 nan 8.190 nan 0.000 0.462 250 V N -0.055 119.850 119.914 -0.015 0.000 2.307 250 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 250 V C 2.657 178.741 176.094 -0.016 0.000 1.045 250 V CA 2.058 64.348 62.300 -0.016 0.000 1.024 250 V CB -0.691 31.124 31.823 -0.015 0.000 0.651 250 V HN 0.531 nan 8.190 nan 0.000 0.449 251 E N 0.419 120.609 120.200 -0.016 0.000 2.085 251 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 251 E C 2.354 178.942 176.600 -0.020 0.000 0.994 251 E CA 1.575 57.965 56.400 -0.017 0.000 0.801 251 E CB -0.519 29.171 29.700 -0.017 0.000 0.743 251 E HN 0.572 nan 8.360 nan 0.000 0.453 252 A N 1.272 124.078 122.820 -0.022 0.000 1.933 252 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 252 A C 2.399 179.968 177.584 -0.025 0.000 1.175 252 A CA 1.923 53.944 52.037 -0.026 0.000 0.628 252 A CB -0.469 18.515 19.000 -0.027 0.000 0.814 252 A HN 0.265 nan 8.150 nan 0.000 0.444 253 A N -0.062 122.744 122.820 -0.024 0.000 1.930 253 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 253 A C 2.190 179.758 177.584 -0.026 0.000 1.175 253 A CA 1.404 53.425 52.037 -0.027 0.000 0.627 253 A CB -0.443 18.540 19.000 -0.028 0.000 0.815 253 A HN 0.556 nan 8.150 nan 0.000 0.443 254 R N 0.209 120.696 120.500 -0.021 0.000 2.127 254 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 254 R C 0.583 176.872 176.300 -0.019 0.000 1.134 254 R CA 1.057 57.146 56.100 -0.019 0.000 0.975 254 R CB -0.247 30.043 30.300 -0.015 0.000 0.865 254 R HN 0.499 nan 8.270 nan 0.000 0.447 257 L N 0.000 121.210 121.223 -0.021 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 257 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502