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 1uzl_1_B DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE ECDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLSADAFLM RMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI GSVSGSWGIG NQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT XXXXXXXXXX XXXALQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGMGH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.604 177.584 0.034 0.000 1.274 9 A CA 0.000 52.051 52.037 0.024 0.000 0.836 9 A CB 0.000 19.011 19.000 0.018 0.000 0.831 10 K N 2.111 122.535 120.400 0.039 0.000 2.379 10 K HA 0.458 5.157 4.320 0.633 0.000 0.284 10 K C -2.106 174.525 176.600 0.052 0.000 1.044 10 K CA -1.149 55.170 56.287 0.054 0.000 0.974 10 K CB 0.260 32.794 32.500 0.058 0.000 0.962 10 K HN 0.495 nan 8.250 nan 0.000 0.474 11 P HA 0.181 nan 4.420 nan 0.000 0.271 11 P C -2.590 174.744 177.300 0.056 0.000 1.216 11 P CA -1.219 61.908 63.100 0.046 0.000 0.776 11 P CB 0.010 31.737 31.700 0.045 0.000 0.881 12 P HA 0.054 nan 4.420 nan 0.000 0.267 12 P C -0.277 177.068 177.300 0.075 0.000 1.200 12 P CA -0.119 63.016 63.100 0.059 0.000 0.772 12 P CB 0.169 31.886 31.700 0.028 0.000 0.855 13 F N 3.384 123.316 119.950 -0.030 0.000 2.572 13 F HA 0.139 5.046 4.527 0.632 0.000 0.370 13 F C -0.276 175.483 175.800 -0.068 0.000 1.103 13 F CA 0.322 58.291 58.000 -0.052 0.000 1.286 13 F CB 0.362 39.316 39.000 -0.077 0.000 1.105 13 F HN -0.019 nan 8.300 nan 0.000 0.583 14 V N 5.729 125.052 119.914 -0.986 0.000 2.409 14 V HA 0.207 4.706 4.120 0.633 0.000 0.291 14 V C -0.110 175.217 176.094 -1.278 0.000 1.020 14 V CA -1.008 60.796 62.300 -0.826 0.000 0.848 14 V CB 1.270 32.790 31.823 -0.505 0.000 0.990 14 V HN 0.810 nan 8.190 nan 0.000 0.430 15 S N 5.937 121.220 115.700 -0.695 0.000 2.466 15 S HA 0.291 5.141 4.470 0.633 0.000 0.286 15 S C 0.138 174.681 174.600 -0.096 0.000 1.221 15 S CA -0.505 57.553 58.200 -0.236 0.000 1.091 15 S CB -0.271 62.971 63.200 0.069 0.000 0.956 15 S HN 0.580 nan 8.310 nan 0.000 0.501 16 R N 2.854 123.474 120.500 0.200 0.000 2.598 16 R HA 0.310 5.029 4.340 0.633 0.000 0.279 16 R C 0.098 176.437 176.300 0.064 0.000 0.984 16 R CA -0.539 55.599 56.100 0.064 0.000 0.999 16 R CB 1.278 31.578 30.300 -0.000 0.000 1.114 16 R HN 0.608 nan 8.270 nan 0.000 0.493 17 S N 1.184 116.881 115.700 -0.005 0.000 2.430 17 S HA 0.230 5.080 4.470 0.633 0.000 0.282 17 S C -0.284 174.306 174.600 -0.016 0.000 1.186 17 S CA -0.493 57.702 58.200 -0.008 0.000 1.060 17 S CB 0.057 63.244 63.200 -0.021 0.000 0.966 17 S HN 0.267 nan 8.310 nan 0.000 0.501 18 V N 6.519 126.421 119.914 -0.020 0.000 2.513 18 V HA 0.579 5.079 4.120 0.633 0.000 0.299 18 V C -0.445 175.619 176.094 -0.051 0.000 1.035 18 V CA -0.873 61.394 62.300 -0.055 0.000 0.889 18 V CB 1.608 33.388 31.823 -0.071 0.000 0.988 18 V HN 0.800 nan 8.190 nan 0.000 0.440 19 L N 6.178 127.344 121.223 -0.095 0.000 2.349 19 L HA 0.696 5.415 4.340 0.633 0.000 0.278 19 L C -0.666 176.139 176.870 -0.109 0.000 0.996 19 L CA -0.084 54.677 54.840 -0.132 0.000 0.825 19 L CB 1.903 43.781 42.059 -0.302 0.000 1.243 19 L HN 0.430 nan 8.230 nan 0.000 0.412 20 V N 3.653 123.525 119.914 -0.070 0.000 2.334 20 V HA 0.424 4.923 4.120 0.633 0.000 0.281 20 V C 0.316 176.386 176.094 -0.040 0.000 1.016 20 V CA -0.478 61.791 62.300 -0.051 0.000 0.832 20 V CB 1.424 33.233 31.823 -0.024 0.000 0.999 20 V HN 0.868 nan 8.190 nan 0.000 0.439 21 T N 1.135 115.666 114.554 -0.037 0.000 2.884 21 T HA 0.496 5.225 4.350 0.633 0.000 0.298 21 T C 1.021 175.727 174.700 0.010 0.000 0.998 21 T CA 0.392 62.484 62.100 -0.012 0.000 1.124 21 T CB 1.217 70.088 68.868 0.005 0.000 0.931 21 T HN 1.864 nan 8.240 nan 0.000 0.531 22 G N 1.842 110.655 108.800 0.022 0.000 2.350 22 G HA2 -0.097 4.243 3.960 0.633 0.000 0.298 22 G HA3 -0.097 4.243 3.960 0.633 0.000 0.298 22 G C 0.706 175.622 174.900 0.027 0.000 1.037 22 G CA -0.055 45.065 45.100 0.033 0.000 1.074 22 G HN 1.487 nan 8.290 nan 0.000 0.511 23 G N -0.133 108.680 108.800 0.022 0.000 3.189 23 G HA2 0.179 4.519 3.960 0.633 0.000 0.225 23 G HA3 0.179 4.519 3.960 0.633 0.000 0.225 23 G C 1.307 176.208 174.900 0.001 0.000 1.159 23 G CA 0.784 45.890 45.100 0.010 0.000 0.763 23 G HN 0.743 nan 8.290 nan 0.000 0.549 24 N N 0.515 119.218 118.700 0.005 0.000 2.415 24 N HA -0.032 5.087 4.740 0.633 0.000 0.176 24 N C 0.759 176.262 175.510 -0.012 0.000 1.042 24 N CA 0.374 53.411 53.050 -0.021 0.000 0.902 24 N CB 0.092 38.564 38.487 -0.025 0.000 0.986 24 N HN 0.299 nan 8.380 nan 0.000 0.447 25 R N -2.493 118.010 120.500 0.004 0.000 2.739 25 R HA 0.726 5.446 4.340 0.633 0.000 0.271 25 R C 0.640 176.947 176.300 0.011 0.000 1.010 25 R CA -0.371 55.732 56.100 0.005 0.000 0.897 25 R CB 0.036 30.340 30.300 0.007 0.000 1.236 25 R HN 0.327 nan 8.270 nan 0.000 0.466 26 G N 0.823 109.629 108.800 0.010 0.000 2.596 26 G HA2 -0.336 4.004 3.960 0.633 0.000 0.295 26 G HA3 -0.336 4.004 3.960 0.633 0.000 0.295 26 G C 0.944 175.854 174.900 0.017 0.000 1.240 26 G CA 0.640 45.749 45.100 0.014 0.000 0.985 26 G HN 1.045 nan 8.290 nan 0.000 0.555 27 I N 1.740 122.323 120.570 0.022 0.000 2.208 27 I HA -0.127 4.422 4.170 0.633 0.000 0.245 27 I C 3.141 179.271 176.117 0.023 0.000 1.097 27 I CA 2.069 63.384 61.300 0.024 0.000 1.363 27 I CB -0.777 37.241 38.000 0.029 0.000 1.051 27 I HN 0.679 nan 8.210 nan 0.000 0.413 28 G N 0.999 109.812 108.800 0.022 0.000 2.469 28 G HA2 -0.298 4.041 3.960 0.633 0.000 0.219 28 G HA3 -0.298 4.041 3.960 0.633 0.000 0.219 28 G C 1.632 176.540 174.900 0.014 0.000 1.150 28 G CA 0.935 46.045 45.100 0.018 0.000 0.763 28 G HN 0.286 nan 8.290 nan 0.000 0.561 29 L N 1.399 122.629 121.223 0.012 0.000 2.017 29 L HA 0.162 4.882 4.340 0.633 0.000 0.208 29 L C 3.035 179.913 176.870 0.012 0.000 1.073 29 L CA 2.273 57.118 54.840 0.007 0.000 0.745 29 L CB -0.855 41.205 42.059 0.002 0.000 0.894 29 L HN 0.231 nan 8.230 nan 0.000 0.432 30 A N -0.441 122.388 122.820 0.015 0.000 1.972 30 A HA -0.162 4.538 4.320 0.633 0.000 0.219 30 A C 2.268 179.867 177.584 0.026 0.000 1.169 30 A CA 1.981 54.030 52.037 0.019 0.000 0.635 30 A CB -0.843 18.169 19.000 0.020 0.000 0.810 30 A HN 0.546 nan 8.150 nan 0.000 0.446 31 I N -0.370 120.215 120.570 0.025 0.000 2.163 31 I HA -0.268 4.281 4.170 0.633 0.000 0.240 31 I C 3.020 179.155 176.117 0.031 0.000 1.081 31 I CA 1.068 62.385 61.300 0.028 0.000 1.353 31 I CB -0.430 37.582 38.000 0.019 0.000 1.054 31 I HN 0.347 nan 8.210 nan 0.000 0.407 32 A N 0.215 123.049 122.820 0.024 0.000 1.917 32 A HA -0.293 4.407 4.320 0.633 0.000 0.219 32 A C 2.248 179.856 177.584 0.040 0.000 1.182 32 A CA 1.872 53.925 52.037 0.028 0.000 0.633 32 A CB -0.721 18.289 19.000 0.018 0.000 0.819 32 A HN 0.515 nan 8.150 nan 0.000 0.448 33 Q N -1.574 118.245 119.800 0.032 0.000 2.123 33 Q HA -0.156 4.563 4.340 0.633 0.000 0.199 33 Q C 2.339 178.364 176.000 0.041 0.000 0.966 33 Q CA 1.393 57.215 55.803 0.032 0.000 0.845 33 Q CB -0.126 28.624 28.738 0.020 0.000 0.907 33 Q HN 0.563 nan 8.270 nan 0.000 0.439 34 R N 1.219 121.747 120.500 0.047 0.000 2.075 34 R HA -0.064 4.656 4.340 0.633 0.000 0.232 34 R C 1.853 178.208 176.300 0.092 0.000 1.126 34 R CA 1.335 57.469 56.100 0.058 0.000 0.963 34 R CB -0.562 29.773 30.300 0.058 0.000 0.858 34 R HN 0.225 nan 8.270 nan 0.000 0.435 35 L N -0.066 121.225 121.223 0.113 0.000 2.141 35 L HA -0.035 4.685 4.340 0.633 0.000 0.209 35 L C 2.423 179.426 176.870 0.221 0.000 1.094 35 L CA 1.229 56.190 54.840 0.203 0.000 0.763 35 L CB -0.617 41.517 42.059 0.126 0.000 0.908 35 L HN 0.326 nan 8.230 nan 0.000 0.437 36 A N 0.105 123.002 122.820 0.128 0.000 1.898 36 A HA -0.082 4.618 4.320 0.633 0.000 0.216 36 A C 2.513 180.129 177.584 0.052 0.000 1.181 36 A CA 1.443 53.541 52.037 0.101 0.000 0.620 36 A CB -0.568 18.476 19.000 0.073 0.000 0.819 36 A HN 0.366 nan 8.150 nan 0.000 0.442 37 A N -0.206 122.634 122.820 0.033 0.000 2.067 37 A HA -0.131 4.569 4.320 0.633 0.000 0.219 37 A C 1.598 179.145 177.584 -0.062 0.000 1.158 37 A CA 1.748 53.778 52.037 -0.011 0.000 0.661 37 A CB -0.461 18.536 19.000 -0.004 0.000 0.801 37 A HN 0.425 nan 8.150 nan 0.000 0.452 38 D N -1.322 119.057 120.400 -0.035 0.000 2.269 38 D HA 0.162 5.181 4.640 0.633 0.000 0.208 38 D C 1.487 177.531 176.300 -0.428 0.000 0.963 38 D CA 1.491 55.406 54.000 -0.142 0.000 0.864 38 D CB 0.047 40.889 40.800 0.069 0.000 0.936 38 D HN 0.613 nan 8.370 nan 0.000 0.505 39 G N -0.485 108.178 108.800 -0.228 0.000 2.192 39 G HA2 -0.179 4.161 3.960 0.633 0.000 0.193 39 G HA3 -0.179 4.161 3.960 0.633 0.000 0.193 39 G C 0.235 175.186 174.900 0.085 0.000 0.999 39 G CA -0.456 44.515 45.100 -0.215 0.000 0.659 39 G HN 0.308 nan 8.290 nan 0.000 0.503 40 H N 0.654 119.887 119.070 0.272 0.000 2.603 40 H HA 0.363 5.299 4.556 0.633 0.000 0.370 40 H C 0.397 175.784 175.328 0.097 0.000 1.225 40 H CA 0.198 56.366 56.048 0.199 0.000 1.410 40 H CB 0.654 30.508 29.762 0.153 0.000 1.495 40 H HN 0.193 nan 8.280 nan 0.000 0.602 41 K N 1.545 122.064 120.400 0.199 0.000 2.263 41 K HA 0.328 5.027 4.320 0.633 0.000 0.282 41 K C -0.799 175.864 176.600 0.104 0.000 1.089 41 K CA -0.338 56.010 56.287 0.100 0.000 0.907 41 K CB 0.859 33.369 32.500 0.016 0.000 1.148 41 K HN 0.132 nan 8.250 nan 0.000 0.470 42 V N 2.536 122.523 119.914 0.121 0.000 2.417 42 V HA 0.554 5.054 4.120 0.633 0.000 0.291 42 V C -0.208 175.972 176.094 0.144 0.000 1.024 42 V CA -0.839 61.526 62.300 0.108 0.000 0.861 42 V CB 1.391 33.271 31.823 0.095 0.000 0.985 42 V HN 0.864 nan 8.190 nan 0.000 0.436 43 A N 4.589 127.487 122.820 0.130 0.000 2.356 43 A HA 0.973 5.673 4.320 0.633 0.000 0.323 43 A C -0.535 177.089 177.584 0.067 0.000 1.119 43 A CA -0.594 51.552 52.037 0.181 0.000 0.790 43 A CB 2.004 21.179 19.000 0.292 0.000 1.273 43 A HN 1.397 nan 8.150 nan 0.000 0.452 44 V N -0.627 119.310 119.914 0.040 0.000 2.914 44 V HA 0.917 5.416 4.120 0.633 0.000 0.314 44 V C 0.011 176.114 176.094 0.015 0.000 1.084 44 V CA -0.020 62.283 62.300 0.006 0.000 0.963 44 V CB 1.313 33.134 31.823 -0.003 0.000 1.025 44 V HN 1.316 nan 8.190 nan 0.000 0.432 45 T N 0.748 115.312 114.554 0.018 0.000 2.943 45 T HA 0.864 5.594 4.350 0.633 0.000 0.284 45 T C -0.434 174.340 174.700 0.124 0.000 1.015 45 T CA 0.031 62.156 62.100 0.042 0.000 1.042 45 T CB 1.240 70.094 68.868 -0.023 0.000 1.055 45 T HN 1.578 nan 8.240 nan 0.000 0.500 46 H N -0.661 118.375 119.070 -0.057 0.000 2.990 46 H HA 0.704 5.639 4.556 0.632 0.000 0.336 46 H C 0.485 175.792 175.328 -0.034 0.000 1.306 46 H CA -1.239 54.783 56.048 -0.043 0.000 1.118 46 H CB 1.121 30.849 29.762 -0.055 0.000 1.856 46 H HN 0.496 nan 8.280 nan 0.000 0.538 47 R N 0.154 120.639 120.500 -0.024 0.000 2.276 47 R HA 0.315 5.035 4.340 0.633 0.000 0.196 47 R C 0.919 177.179 176.300 -0.066 0.000 0.961 47 R CA 1.147 57.205 56.100 -0.070 0.000 1.024 47 R CB -0.363 29.934 30.300 -0.005 0.000 0.940 47 R HN 1.029 nan 8.270 nan 0.000 0.480 48 G N -2.697 106.135 108.800 0.053 0.000 3.302 48 G HA2 -0.159 4.181 3.960 0.633 0.000 0.216 48 G HA3 -0.159 4.181 3.960 0.633 0.000 0.216 48 G C 1.120 176.140 174.900 0.201 0.000 1.008 48 G CA 0.276 45.439 45.100 0.106 0.000 0.852 48 G HN 0.393 nan 8.290 nan 0.000 0.485 49 S N 0.532 116.337 115.700 0.175 0.000 2.537 49 S HA 0.486 5.336 4.470 0.633 0.000 0.240 49 S C 2.007 176.594 174.600 -0.022 0.000 0.981 49 S CA 1.860 60.099 58.200 0.066 0.000 0.948 49 S CB -0.376 nan 63.200 nan 0.000 0.759 49 S HN 2.489 nan 8.310 nan 0.000 0.531 50 G N -1.111 107.619 108.800 -0.115 0.000 2.699 50 G HA2 0.442 4.782 3.960 0.633 0.000 0.686 50 G HA3 0.442 4.782 3.960 0.633 0.000 0.686 50 G C -0.231 174.292 174.900 -0.629 0.000 1.301 50 G CA -0.316 44.487 45.100 -0.496 0.000 0.816 50 G HN 1.500 nan 8.290 nan 0.000 0.595 51 A N 1.660 124.104 122.820 -0.625 0.000 2.264 51 A HA 0.949 5.648 4.320 0.633 0.000 0.304 51 A C -0.992 176.472 177.584 -0.200 0.000 1.100 51 A CA -0.501 51.318 52.037 -0.362 0.000 0.839 51 A CB 0.413 19.219 19.000 -0.324 0.000 1.121 51 A HN 1.059 nan 8.150 nan 0.000 0.496 52 P HA 0.206 nan 4.420 nan 0.000 0.274 52 P C -0.675 176.589 177.300 -0.060 0.000 1.237 52 P CA -0.456 62.599 63.100 -0.076 0.000 0.793 52 P CB 0.496 32.168 31.700 -0.047 0.000 0.977 53 K N 0.085 120.460 120.400 -0.042 0.000 2.527 53 K HA 0.195 4.895 4.320 0.633 0.000 0.278 53 K C 1.305 177.900 176.600 -0.009 0.000 0.981 53 K CA 1.469 57.740 56.287 -0.027 0.000 1.009 53 K CB -0.315 32.174 32.500 -0.019 0.000 0.895 53 K HN 0.838 nan 8.250 nan 0.000 0.493 54 G N 2.323 111.125 108.800 0.004 0.000 2.527 54 G HA2 -0.261 4.079 3.960 0.633 0.000 0.218 54 G HA3 -0.261 4.079 3.960 0.633 0.000 0.218 54 G C -0.017 174.914 174.900 0.052 0.000 1.177 54 G CA -0.314 44.802 45.100 0.027 0.000 0.695 54 G HN 0.459 nan 8.290 nan 0.000 0.517 55 L N 0.851 122.097 121.223 0.037 0.000 2.357 55 L HA 0.663 5.383 4.340 0.633 0.000 0.273 55 L C 0.391 177.300 176.870 0.065 0.000 1.080 55 L CA -1.024 53.859 54.840 0.071 0.000 0.803 55 L CB 1.161 43.245 42.059 0.042 0.000 1.174 55 L HN 0.199 nan 8.230 nan 0.000 0.443 56 F N 1.400 121.323 119.950 -0.044 0.000 2.506 56 F HA 0.462 5.368 4.527 0.632 0.000 0.371 56 F C 0.656 176.397 175.800 -0.098 0.000 1.078 56 F CA -0.321 57.593 58.000 -0.144 0.000 1.195 56 F CB 0.806 39.645 39.000 -0.267 0.000 1.099 56 F HN 0.341 nan 8.300 nan 0.000 0.548 57 G N 5.095 113.494 108.800 -0.669 0.000 2.452 57 G HA2 0.598 4.937 3.960 0.633 0.000 0.324 57 G HA3 0.598 4.937 3.960 0.633 0.000 0.324 57 G C -1.696 172.888 174.900 -0.528 0.000 1.214 57 G CA -0.634 44.202 45.100 -0.441 0.000 0.947 57 G HN 0.926 nan 8.290 nan 0.000 0.478 58 V N -0.764 119.049 119.914 -0.168 0.000 2.789 58 V HA 0.649 5.148 4.120 0.633 0.000 0.311 58 V C -0.290 175.726 176.094 -0.130 0.000 1.073 58 V CA -1.259 60.965 62.300 -0.127 0.000 0.921 58 V CB 1.852 33.614 31.823 -0.100 0.000 1.009 58 V HN 0.799 nan 8.190 nan 0.000 0.426 59 E N 1.684 121.708 120.200 -0.293 0.000 2.316 59 E HA 0.483 5.212 4.350 0.633 0.000 0.275 59 E C -1.166 175.292 176.600 -0.236 0.000 1.029 59 E CA -0.204 55.885 56.400 -0.519 0.000 0.871 59 E CB 1.226 30.666 29.700 -0.434 0.000 1.022 59 E HN 0.995 nan 8.360 nan 0.000 0.418 60 C N 4.929 124.106 119.300 -0.206 0.000 2.832 60 C HA 0.212 5.052 4.460 0.633 0.000 0.383 60 C C -1.373 173.579 174.990 -0.062 0.000 1.046 60 C CA -0.858 58.108 59.018 -0.086 0.000 1.242 60 C CB 1.178 28.895 27.740 -0.038 0.000 1.693 60 C HN 0.786 nan 8.230 nan 0.000 0.497 61 D N 3.285 123.664 120.400 -0.035 0.000 2.347 61 D HA 0.205 5.225 4.640 0.633 0.000 0.235 61 D C 1.235 177.544 176.300 0.015 0.000 1.149 61 D CA -0.120 53.873 54.000 -0.012 0.000 0.850 61 D CB 1.743 42.536 40.800 -0.012 0.000 1.061 61 D HN 0.667 nan 8.370 nan 0.000 0.487 62 V N 2.247 122.177 119.914 0.027 0.000 3.383 62 V HA -0.076 4.423 4.120 0.633 0.000 0.272 62 V C 1.565 177.690 176.094 0.051 0.000 1.181 62 V CA 1.684 64.013 62.300 0.049 0.000 1.171 62 V CB -1.355 30.505 31.823 0.061 0.000 0.800 62 V HN 0.640 nan 8.190 nan 0.000 0.515 63 T N -3.313 111.264 114.554 0.038 0.000 3.129 63 T HA 0.070 4.800 4.350 0.633 0.000 0.251 63 T C 0.530 175.254 174.700 0.040 0.000 1.117 63 T CA 0.609 62.733 62.100 0.040 0.000 1.034 63 T CB -0.240 68.645 68.868 0.029 0.000 0.968 63 T HN 0.551 nan 8.240 nan 0.000 0.526 64 D N 0.443 120.865 120.400 0.036 0.000 2.453 64 D HA 0.427 5.447 4.640 0.633 0.000 0.238 64 D C 0.693 177.015 176.300 0.036 0.000 1.088 64 D CA -0.478 53.541 54.000 0.031 0.000 0.854 64 D CB 1.752 42.564 40.800 0.020 0.000 1.076 64 D HN -0.031 nan 8.370 nan 0.000 0.533 65 S N 2.331 118.054 115.700 0.038 0.000 2.402 65 S HA -0.112 4.738 4.470 0.633 0.000 0.229 65 S C 1.116 175.729 174.600 0.021 0.000 1.021 65 S CA 0.723 58.942 58.200 0.031 0.000 0.974 65 S CB 0.144 63.367 63.200 0.039 0.000 0.800 65 S HN 0.557 nan 8.310 nan 0.000 0.484 66 D N 1.514 121.927 120.400 0.023 0.000 2.194 66 D HA 0.090 5.110 4.640 0.633 0.000 0.204 66 D C 2.034 178.352 176.300 0.030 0.000 0.964 66 D CA 0.937 54.950 54.000 0.022 0.000 0.846 66 D CB -0.286 40.525 40.800 0.018 0.000 0.962 66 D HN 0.398 nan 8.370 nan 0.000 0.490 67 A N 0.692 123.530 122.820 0.029 0.000 1.968 67 A HA -0.059 4.641 4.320 0.633 0.000 0.217 67 A C 2.455 180.073 177.584 0.057 0.000 1.169 67 A CA 0.650 52.704 52.037 0.030 0.000 0.638 67 A CB -0.458 18.549 19.000 0.012 0.000 0.812 67 A HN 0.108 nan 8.150 nan 0.000 0.446 68 V N 0.543 120.501 119.914 0.073 0.000 2.358 68 V HA -0.258 4.242 4.120 0.633 0.000 0.246 68 V C 2.319 178.525 176.094 0.186 0.000 1.047 68 V CA 2.457 64.841 62.300 0.140 0.000 1.035 68 V CB -0.740 31.145 31.823 0.102 0.000 0.658 68 V HN 0.771 nan 8.190 nan 0.000 0.452 69 D N 0.697 121.147 120.400 0.085 0.000 2.117 69 D HA -0.235 4.785 4.640 0.633 0.000 0.197 69 D C 2.297 178.669 176.300 0.120 0.000 0.987 69 D CA 1.574 55.616 54.000 0.068 0.000 0.829 69 D CB -0.164 40.646 40.800 0.016 0.000 0.961 69 D HN 0.526 nan 8.370 nan 0.000 0.460 70 R N 0.047 120.603 120.500 0.094 0.000 2.236 70 R HA 0.199 4.919 4.340 0.633 0.000 0.208 70 R C 2.019 178.382 176.300 0.106 0.000 1.036 70 R CA 0.898 57.051 56.100 0.088 0.000 1.001 70 R CB -0.213 30.120 30.300 0.055 0.000 0.896 70 R HN 0.157 nan 8.270 nan 0.000 0.464 71 A N 1.314 124.206 122.820 0.120 0.000 1.872 71 A HA -0.020 4.679 4.320 0.633 0.000 0.214 71 A C 1.779 179.427 177.584 0.106 0.000 1.187 71 A CA 0.704 52.793 52.037 0.088 0.000 0.614 71 A CB -0.589 18.439 19.000 0.045 0.000 0.826 71 A HN 0.278 nan 8.150 nan 0.000 0.442 72 F N 0.723 120.697 119.950 0.039 0.000 2.134 72 F HA -0.155 4.751 4.527 0.632 0.000 0.299 72 F C 2.808 178.637 175.800 0.048 0.000 1.097 72 F CA 2.044 60.066 58.000 0.038 0.000 1.264 72 F CB -0.754 38.252 39.000 0.010 0.000 1.001 72 F HN 0.143 nan 8.300 nan 0.000 0.479 73 T N -0.334 114.354 114.554 0.225 0.000 2.684 73 T HA -0.220 4.509 4.350 0.633 0.000 0.267 73 T C 2.235 177.008 174.700 0.122 0.000 1.036 73 T CA 1.368 63.553 62.100 0.141 0.000 1.148 73 T CB -0.643 68.289 68.868 0.106 0.000 0.863 73 T HN 0.302 nan 8.240 nan 0.000 0.436 74 A N 0.756 123.661 122.820 0.141 0.000 1.902 74 A HA -0.052 4.648 4.320 0.633 0.000 0.217 74 A C 2.576 180.278 177.584 0.198 0.000 1.181 74 A CA 1.391 53.537 52.037 0.181 0.000 0.623 74 A CB -0.979 18.151 19.000 0.216 0.000 0.818 74 A HN 0.362 nan 8.150 nan 0.000 0.443 75 V N 0.372 120.394 119.914 0.179 0.000 2.295 75 V HA -0.290 4.210 4.120 0.633 0.000 0.246 75 V C 2.602 178.709 176.094 0.023 0.000 1.049 75 V CA 2.450 64.817 62.300 0.112 0.000 1.024 75 V CB -0.803 31.035 31.823 0.026 0.000 0.648 75 V HN 0.889 nan 8.190 nan 0.000 0.447 76 E N 0.597 120.826 120.200 0.048 0.000 2.118 76 E HA -0.256 4.474 4.350 0.633 0.000 0.195 76 E C 2.167 178.761 176.600 -0.009 0.000 0.992 76 E CA 1.795 58.211 56.400 0.026 0.000 0.804 76 E CB -0.265 29.474 29.700 0.064 0.000 0.741 76 E HN 0.477 nan 8.360 nan 0.000 0.458 77 E N -0.971 119.234 120.200 0.009 0.000 2.106 77 E HA -0.189 4.541 4.350 0.633 0.000 0.192 77 E C 1.832 178.400 176.600 -0.054 0.000 0.984 77 E CA 1.473 57.870 56.400 -0.005 0.000 0.806 77 E CB -0.501 29.218 29.700 0.032 0.000 0.750 77 E HN 0.702 nan 8.360 nan 0.000 0.458 78 H N 0.462 119.389 119.070 -0.237 0.000 2.372 78 H HA 0.050 4.985 4.556 0.632 0.000 0.301 78 H C 1.958 177.097 175.328 -0.315 0.000 1.065 78 H CA 2.275 58.065 56.048 -0.430 0.000 1.364 78 H CB 0.189 29.293 29.762 -1.096 0.000 1.406 78 H HN 0.456 nan 8.280 nan 0.000 0.521 79 Q N -1.433 118.105 119.800 -0.436 0.000 1.988 79 Q HA 0.311 5.031 4.340 0.633 0.000 0.199 79 Q C 0.214 176.097 176.000 -0.195 0.000 0.767 79 Q CA -0.076 55.474 55.803 -0.420 0.000 0.966 79 Q CB 1.104 29.591 28.738 -0.418 0.000 1.219 79 Q HN 0.435 nan 8.270 nan 0.000 0.432 80 G N 2.151 110.874 108.800 -0.128 0.000 2.662 80 G HA2 -0.110 4.229 3.960 0.633 0.000 0.686 80 G HA3 -0.110 4.229 3.960 0.633 0.000 0.686 80 G C -2.951 171.934 174.900 -0.024 0.000 1.271 80 G CA -0.595 44.465 45.100 -0.067 0.000 0.816 80 G HN 0.074 nan 8.290 nan 0.000 0.608 81 P HA 0.277 nan 4.420 nan 0.000 0.265 81 P C 0.680 178.015 177.300 0.057 0.000 1.193 81 P CA 0.009 63.139 63.100 0.049 0.000 0.765 81 P CB 0.749 32.478 31.700 0.048 0.000 0.823 82 V N 4.505 124.478 119.914 0.099 0.000 2.475 82 V HA -0.095 4.405 4.120 0.633 0.000 0.292 82 V C 1.700 177.862 176.094 0.113 0.000 1.003 82 V CA 1.086 63.439 62.300 0.088 0.000 1.120 82 V CB -0.720 31.178 31.823 0.126 0.000 0.937 82 V HN 0.601 nan 8.190 nan 0.000 0.476 83 E N 3.266 123.525 120.200 0.098 0.000 2.307 83 E HA 0.138 4.868 4.350 0.633 0.000 0.195 83 E C -0.224 176.482 176.600 0.177 0.000 0.975 83 E CA 0.285 56.804 56.400 0.198 0.000 0.878 83 E CB 0.956 30.776 29.700 0.200 0.000 0.845 83 E HN 0.541 nan 8.360 nan 0.000 0.488 84 V N 2.438 122.389 119.914 0.062 0.000 2.409 84 V HA 0.234 4.734 4.120 0.633 0.000 0.290 84 V C -1.094 174.960 176.094 -0.067 0.000 1.017 84 V CA -0.778 61.508 62.300 -0.024 0.000 0.841 84 V CB 1.739 33.510 31.823 -0.087 0.000 1.003 84 V HN 0.071 nan 8.190 nan 0.000 0.426 85 L N 7.126 128.293 121.223 -0.093 0.000 2.265 85 L HA 0.662 5.382 4.340 0.633 0.000 0.289 85 L C -0.417 176.331 176.870 -0.203 0.000 1.033 85 L CA 0.068 54.838 54.840 -0.117 0.000 0.814 85 L CB 1.622 43.639 42.059 -0.071 0.000 1.203 85 L HN 0.432 nan 8.230 nan 0.000 0.423 86 V N 4.349 124.165 119.914 -0.163 0.000 2.294 86 V HA 0.316 4.816 4.120 0.633 0.000 0.272 86 V C 0.490 176.501 176.094 -0.138 0.000 1.027 86 V CA -0.373 61.830 62.300 -0.163 0.000 0.823 86 V CB 0.907 32.673 31.823 -0.095 0.000 1.030 86 V HN 0.847 nan 8.190 nan 0.000 0.457 87 S N 5.814 121.395 115.700 -0.199 0.000 2.681 87 S HA 0.246 5.096 4.470 0.633 0.000 0.313 87 S C 0.082 174.697 174.600 0.026 0.000 1.137 87 S CA -0.413 57.748 58.200 -0.066 0.000 1.045 87 S CB -0.508 62.663 63.200 -0.048 0.000 1.208 87 S HN 0.786 nan 8.310 nan 0.000 0.523 88 N N 2.995 121.710 118.700 0.025 0.000 2.473 88 N HA 0.637 5.757 4.740 0.633 0.000 0.291 88 N C 0.153 175.696 175.510 0.055 0.000 1.083 88 N CA 0.015 53.093 53.050 0.047 0.000 0.951 88 N CB 1.830 40.336 38.487 0.033 0.000 1.164 88 N HN 0.636 nan 8.380 nan 0.000 0.480 89 A N 1.867 124.727 122.820 0.066 0.000 1.681 89 A HA 0.499 5.198 4.320 0.633 0.000 0.160 89 A C 0.816 178.448 177.584 0.080 0.000 1.621 89 A CA 0.658 52.740 52.037 0.075 0.000 1.937 89 A CB -0.244 18.801 19.000 0.074 0.000 1.902 89 A HN 0.598 nan 8.150 nan 0.000 1.132 90 G N -1.157 107.701 108.800 0.096 0.000 2.801 90 G HA2 0.539 4.878 3.960 0.633 0.000 0.191 90 G HA3 0.539 4.878 3.960 0.633 0.000 0.191 90 G C -0.246 174.714 174.900 0.099 0.000 1.223 90 G CA 0.804 45.956 45.100 0.086 0.000 0.904 90 G HN 1.484 nan 8.290 nan 0.000 0.789 91 L N -1.285 120.032 121.223 0.156 0.000 2.845 91 L HA 0.751 5.471 4.340 0.633 0.000 0.256 91 L C -0.584 176.409 176.870 0.206 0.000 0.968 91 L CA -0.832 54.086 54.840 0.130 0.000 0.944 91 L CB 1.019 43.118 42.059 0.067 0.000 1.494 91 L HN 0.129 nan 8.230 nan 0.000 0.419 92 S N 0.196 115.924 115.700 0.046 0.000 2.759 92 S HA 1.032 5.882 4.470 0.633 0.000 0.310 92 S C -0.211 174.382 174.600 -0.011 0.000 1.123 92 S CA -0.362 57.830 58.200 -0.014 0.000 0.959 92 S CB 2.033 64.990 63.200 -0.404 0.000 1.172 92 S HN 2.226 nan 8.310 nan 0.000 0.539 93 A N 1.302 124.115 122.820 -0.012 0.000 2.664 93 A HA 0.480 5.180 4.320 0.633 0.000 0.300 93 A C -1.185 176.398 177.584 -0.003 0.000 1.210 93 A CA -0.762 51.271 52.037 -0.006 0.000 0.863 93 A CB -0.075 18.936 19.000 0.018 0.000 1.464 93 A HN 0.666 nan 8.150 nan 0.000 0.438 94 D N 1.169 121.546 120.400 -0.038 0.000 2.398 94 D HA 0.757 5.777 4.640 0.633 0.000 0.247 94 D C 0.502 176.776 176.300 -0.043 0.000 1.227 94 D CA 1.045 55.018 54.000 -0.045 0.000 0.980 94 D CB 1.510 42.256 40.800 -0.090 0.000 1.106 94 D HN 1.471 nan 8.370 nan 0.000 0.493 95 A N -0.235 122.540 122.820 -0.075 0.000 2.602 95 A HA 0.309 5.008 4.320 0.633 0.000 0.301 95 A C -1.235 176.313 177.584 -0.061 0.000 0.972 95 A CA -0.897 51.097 52.037 -0.071 0.000 0.704 95 A CB -0.327 18.692 19.000 0.032 0.000 1.264 95 A HN 0.301 nan 8.150 nan 0.000 0.410 96 F N 1.458 121.432 119.950 0.040 0.000 2.563 96 F HA 0.199 5.105 4.527 0.632 0.000 0.363 96 F C 1.832 177.654 175.800 0.036 0.000 1.123 96 F CA 0.675 58.696 58.000 0.035 0.000 1.307 96 F CB 0.636 39.651 39.000 0.024 0.000 1.115 96 F HN 0.703 nan 8.300 nan 0.000 0.592 97 L N 4.016 125.378 121.223 0.232 0.000 2.089 97 L HA -0.294 4.426 4.340 0.633 0.000 0.213 97 L C 2.395 179.327 176.870 0.103 0.000 1.079 97 L CA 2.523 57.442 54.840 0.131 0.000 0.758 97 L CB -0.857 41.257 42.059 0.092 0.000 0.891 97 L HN 0.723 nan 8.230 nan 0.000 0.433 98 M N -0.962 118.707 119.600 0.115 0.000 2.319 98 M HA 0.152 5.012 4.480 0.633 0.000 0.265 98 M C 2.530 178.874 176.300 0.072 0.000 1.068 98 M CA 2.241 57.577 55.300 0.062 0.000 1.118 98 M CB -2.049 30.565 32.600 0.023 0.000 1.395 98 M HN 0.505 nan 8.290 nan 0.000 0.435 99 R N -0.300 120.275 120.500 0.125 0.000 2.362 99 R HA 0.666 5.385 4.340 0.633 0.000 0.227 99 R C 1.046 177.406 176.300 0.099 0.000 0.905 99 R CA 0.625 56.794 56.100 0.115 0.000 1.067 99 R CB -0.857 29.545 30.300 0.170 0.000 1.078 99 R HN 0.844 nan 8.270 nan 0.000 0.516 100 M N 2.366 122.026 119.600 0.101 0.000 2.211 100 M HA 0.311 5.170 4.480 0.633 0.000 0.356 100 M C 0.096 176.444 176.300 0.079 0.000 1.216 100 M CA 0.040 55.400 55.300 0.099 0.000 1.134 100 M CB 1.657 34.329 32.600 0.121 0.000 1.564 100 M HN 0.335 nan 8.290 nan 0.000 0.463 101 T N 0.289 114.895 114.554 0.086 0.000 2.943 101 T HA 0.278 5.008 4.350 0.633 0.000 0.284 101 T C 0.757 175.513 174.700 0.093 0.000 1.015 101 T CA -0.731 61.411 62.100 0.070 0.000 1.042 101 T CB 1.440 70.344 68.868 0.061 0.000 1.055 101 T HN 0.882 nan 8.240 nan 0.000 0.500 102 E N 0.467 120.703 120.200 0.060 0.000 2.097 102 E HA -0.296 4.434 4.350 0.633 0.000 0.196 102 E C 1.792 178.467 176.600 0.124 0.000 1.000 102 E CA 1.868 58.314 56.400 0.076 0.000 0.804 102 E CB -0.035 29.686 29.700 0.035 0.000 0.740 102 E HN 0.894 nan 8.360 nan 0.000 0.454 103 E N 0.225 120.479 120.200 0.089 0.000 2.072 103 E HA -0.217 4.513 4.350 0.633 0.000 0.191 103 E C 2.073 178.728 176.600 0.092 0.000 0.985 103 E CA 1.221 57.669 56.400 0.080 0.000 0.801 103 E CB 0.079 29.811 29.700 0.054 0.000 0.750 103 E HN 0.027 nan 8.360 nan 0.000 0.452 104 K N -0.379 120.082 120.400 0.102 0.000 2.097 104 K HA -0.135 4.565 4.320 0.633 0.000 0.206 104 K C 1.787 178.460 176.600 0.121 0.000 1.049 104 K CA 1.279 57.624 56.287 0.096 0.000 0.933 104 K CB -0.273 32.284 32.500 0.094 0.000 0.717 104 K HN 0.123 nan 8.250 nan 0.000 0.442 105 F N 1.838 121.805 119.950 0.027 0.000 2.084 105 F HA -0.163 4.742 4.527 0.630 0.000 0.296 105 F C 1.873 177.687 175.800 0.023 0.000 1.111 105 F CA 1.628 59.645 58.000 0.027 0.000 1.224 105 F CB 0.005 39.017 39.000 0.020 0.000 0.991 105 F HN 0.056 nan 8.300 nan 0.000 0.471 106 E N 0.290 120.617 120.200 0.211 0.000 2.153 106 E HA -0.253 4.476 4.350 0.633 0.000 0.194 106 E C 2.061 178.665 176.600 0.008 0.000 0.988 106 E CA 1.515 57.978 56.400 0.105 0.000 0.811 106 E CB -0.205 29.574 29.700 0.132 0.000 0.746 106 E HN 0.579 nan 8.360 nan 0.000 0.466 107 K N 0.428 120.836 120.400 0.013 0.000 2.103 107 K HA -0.033 4.666 4.320 0.633 0.000 0.204 107 K C 2.026 178.611 176.600 -0.024 0.000 1.052 107 K CA 0.972 57.261 56.287 0.003 0.000 0.945 107 K CB -0.192 32.320 32.500 0.020 0.000 0.722 107 K HN -0.103 nan 8.250 nan 0.000 0.443 108 V N 1.937 121.817 119.914 -0.057 0.000 2.358 108 V HA -0.206 4.294 4.120 0.633 0.000 0.246 108 V C 2.436 178.449 176.094 -0.135 0.000 1.047 108 V CA 1.202 63.460 62.300 -0.070 0.000 1.035 108 V CB -0.385 31.402 31.823 -0.060 0.000 0.658 108 V HN 0.323 nan 8.190 nan 0.000 0.452 109 I N 0.850 121.277 120.570 -0.237 0.000 2.208 109 I HA -0.237 4.313 4.170 0.633 0.000 0.245 109 I C 2.384 178.445 176.117 -0.094 0.000 1.097 109 I CA 1.895 63.063 61.300 -0.219 0.000 1.363 109 I CB -1.398 36.441 38.000 -0.268 0.000 1.051 109 I HN 0.413 nan 8.210 nan 0.000 0.413 110 N N 1.010 119.679 118.700 -0.052 0.000 2.188 110 N HA -0.076 5.043 4.740 0.633 0.000 0.184 110 N C 1.776 177.292 175.510 0.009 0.000 1.018 110 N CA 1.639 54.685 53.050 -0.007 0.000 0.858 110 N CB 0.028 38.520 38.487 0.008 0.000 0.989 110 N HN 0.323 nan 8.380 nan 0.000 0.426 111 A N 0.168 122.989 122.820 0.002 0.000 1.855 111 A HA 0.002 4.701 4.320 0.633 0.000 0.213 111 A C 1.999 179.595 177.584 0.020 0.000 1.195 111 A CA 1.303 53.351 52.037 0.019 0.000 0.610 111 A CB -0.451 18.562 19.000 0.022 0.000 0.837 111 A HN 0.309 nan 8.150 nan 0.000 0.444 112 N N -1.064 117.630 118.700 -0.011 0.000 2.368 112 N HA 0.038 5.157 4.740 0.633 0.000 0.176 112 N C 1.350 176.840 175.510 -0.033 0.000 1.021 112 N CA 1.003 54.036 53.050 -0.028 0.000 0.888 112 N CB -0.028 38.402 38.487 -0.096 0.000 0.995 112 N HN 0.399 nan 8.380 nan 0.000 0.437 113 L N -0.095 121.101 121.223 -0.046 0.000 2.379 113 L HA 0.228 4.948 4.340 0.633 0.000 0.190 113 L C 1.729 178.614 176.870 0.026 0.000 1.111 113 L CA 1.530 56.342 54.840 -0.046 0.000 0.820 113 L CB -1.048 40.956 42.059 -0.092 0.000 1.046 113 L HN -0.055 nan 8.230 nan 0.000 0.485 114 T N 0.007 114.580 114.554 0.032 0.000 2.833 114 T HA -0.079 4.651 4.350 0.633 0.000 0.269 114 T C 1.690 176.494 174.700 0.173 0.000 1.054 114 T CA 1.191 63.355 62.100 0.107 0.000 1.135 114 T CB -0.901 68.001 68.868 0.057 0.000 0.869 114 T HN 0.556 nan 8.240 nan 0.000 0.466 115 G N 1.282 110.147 108.800 0.107 0.000 2.440 115 G HA2 -0.106 4.234 3.960 0.633 0.000 0.218 115 G HA3 -0.106 4.234 3.960 0.633 0.000 0.218 115 G C 1.820 176.800 174.900 0.134 0.000 1.154 115 G CA 0.910 46.074 45.100 0.106 0.000 0.767 115 G HN 0.592 nan 8.290 nan 0.000 0.552 116 A N 0.387 123.299 122.820 0.154 0.000 1.930 116 A HA 0.086 4.786 4.320 0.633 0.000 0.217 116 A C 2.156 179.887 177.584 0.244 0.000 1.175 116 A CA 1.593 53.775 52.037 0.242 0.000 0.627 116 A CB -0.526 18.600 19.000 0.209 0.000 0.815 116 A HN 0.478 nan 8.150 nan 0.000 0.443 117 F N 0.815 120.801 119.950 0.059 0.000 2.102 117 F HA -0.164 4.741 4.527 0.631 0.000 0.298 117 F C 2.307 178.132 175.800 0.042 0.000 1.105 117 F CA 1.882 59.902 58.000 0.034 0.000 1.239 117 F CB -0.303 38.691 39.000 -0.010 0.000 0.991 117 F HN 0.109 nan 8.300 nan 0.000 0.474 118 R N 0.279 120.707 120.500 -0.121 0.000 2.083 118 R HA -0.150 4.569 4.340 0.633 0.000 0.237 118 R C 2.325 178.485 176.300 -0.233 0.000 1.137 118 R CA 2.195 58.156 56.100 -0.233 0.000 0.951 118 R CB -0.960 29.344 30.300 0.006 0.000 0.851 118 R HN 0.468 nan 8.270 nan 0.000 0.434 119 V N -1.933 117.952 119.914 -0.048 0.000 2.453 119 V HA -0.027 4.472 4.120 0.633 0.000 0.247 119 V C 2.244 178.297 176.094 -0.069 0.000 1.048 119 V CA 1.578 63.910 62.300 0.054 0.000 1.049 119 V CB -0.862 31.101 31.823 0.233 0.000 0.672 119 V HN 0.258 nan 8.190 nan 0.000 0.457 120 A N 0.648 123.439 122.820 -0.049 0.000 1.858 120 A HA -0.265 4.434 4.320 0.633 0.000 0.216 120 A C 2.312 179.770 177.584 -0.210 0.000 1.190 120 A CA 2.392 54.407 52.037 -0.037 0.000 0.617 120 A CB -0.867 18.233 19.000 0.168 0.000 0.827 120 A HN 0.671 nan 8.150 nan 0.000 0.443 121 Q N -0.113 119.439 119.800 -0.414 0.000 2.062 121 Q HA -0.283 4.437 4.340 0.633 0.000 0.209 121 Q C 2.083 177.847 176.000 -0.394 0.000 0.996 121 Q CA 2.704 58.227 55.803 -0.467 0.000 0.859 121 Q CB -0.350 27.881 28.738 -0.844 0.000 0.920 121 Q HN 0.487 nan 8.270 nan 0.000 0.415 122 R N -0.366 119.828 120.500 -0.510 0.000 2.189 122 R HA 0.070 4.789 4.340 0.633 0.000 0.223 122 R C 1.697 177.516 176.300 -0.802 0.000 1.092 122 R CA 1.490 57.183 56.100 -0.678 0.000 0.989 122 R CB -0.671 29.082 30.300 -0.912 0.000 0.876 122 R HN 0.403 nan 8.270 nan 0.000 0.457 123 A N -0.767 121.683 122.820 -0.615 0.000 2.044 123 A HA 0.031 4.731 4.320 0.633 0.000 0.213 123 A C 2.001 179.505 177.584 -0.134 0.000 1.169 123 A CA 0.800 52.669 52.037 -0.281 0.000 0.724 123 A CB -0.433 18.568 19.000 0.002 0.000 0.840 123 A HN 0.479 nan 8.150 nan 0.000 0.463 124 S N 0.623 116.233 115.700 -0.149 0.000 2.368 124 S HA -0.248 4.602 4.470 0.633 0.000 0.225 124 S C 2.087 176.648 174.600 -0.064 0.000 1.030 124 S CA 1.227 59.376 58.200 -0.085 0.000 0.999 124 S CB -0.609 62.543 63.200 -0.080 0.000 0.844 124 S HN 0.627 nan 8.310 nan 0.000 0.459 125 R N 1.183 121.635 120.500 -0.080 0.000 2.115 125 R HA -0.167 4.553 4.340 0.633 0.000 0.239 125 R C 2.530 178.814 176.300 -0.028 0.000 1.133 125 R CA 2.150 58.218 56.100 -0.053 0.000 0.935 125 R CB -1.073 29.188 30.300 -0.065 0.000 0.853 125 R HN 0.522 nan 8.270 nan 0.000 0.433 126 S N -0.345 115.342 115.700 -0.022 0.000 2.387 126 S HA -0.080 4.770 4.470 0.633 0.000 0.226 126 S C 2.104 176.720 174.600 0.027 0.000 1.026 126 S CA 1.241 59.447 58.200 0.010 0.000 0.972 126 S CB -0.087 63.131 63.200 0.031 0.000 0.814 126 S HN 0.393 nan 8.310 nan 0.000 0.477 127 M N 0.780 120.393 119.600 0.022 0.000 2.117 127 M HA -0.134 4.726 4.480 0.633 0.000 0.262 127 M C 2.541 178.850 176.300 0.016 0.000 1.065 127 M CA 1.547 56.865 55.300 0.030 0.000 1.114 127 M CB -0.406 32.190 32.600 -0.007 0.000 1.361 127 M HN 0.409 nan 8.290 nan 0.000 0.408 128 Q N 0.014 119.812 119.800 -0.002 0.000 2.016 128 Q HA -0.185 4.534 4.340 0.633 0.000 0.200 128 Q C 2.602 178.608 176.000 0.009 0.000 0.978 128 Q CA 2.115 57.916 55.803 -0.003 0.000 0.833 128 Q CB -0.309 28.422 28.738 -0.011 0.000 0.895 128 Q HN 0.623 nan 8.270 nan 0.000 0.427 129 R N 1.456 121.961 120.500 0.009 0.000 2.103 129 R HA -0.127 4.592 4.340 0.633 0.000 0.242 129 R C 1.432 177.746 176.300 0.023 0.000 1.142 129 R CA 1.927 58.034 56.100 0.012 0.000 0.960 129 R CB -1.439 28.866 30.300 0.008 0.000 0.858 129 R HN 0.366 nan 8.270 nan 0.000 0.439 130 N N 0.151 118.874 118.700 0.038 0.000 2.336 130 N HA -0.013 5.106 4.740 0.633 0.000 0.189 130 N C -0.442 175.117 175.510 0.082 0.000 1.113 130 N CA 0.204 53.287 53.050 0.054 0.000 0.858 130 N CB 0.581 39.105 38.487 0.063 0.000 0.970 130 N HN 0.240 nan 8.380 nan 0.000 0.471 131 K N 0.215 120.656 120.400 0.070 0.000 3.035 131 K HA -0.211 4.489 4.320 0.633 0.000 0.262 131 K C -0.795 175.895 176.600 0.149 0.000 1.024 131 K CA 0.730 57.062 56.287 0.074 0.000 0.748 131 K CB -2.069 30.467 32.500 0.060 0.000 1.247 131 K HN 0.356 nan 8.250 nan 0.000 0.482 132 F N -0.901 119.039 119.950 -0.016 0.000 2.622 132 F HA 0.542 5.450 4.527 0.635 0.000 0.318 132 F C -0.295 175.490 175.800 -0.025 0.000 1.135 132 F CA 0.105 58.091 58.000 -0.023 0.000 1.015 132 F CB 2.121 41.102 39.000 -0.031 0.000 1.275 132 F HN 0.065 nan 8.300 nan 0.000 0.457 133 G N 5.143 113.455 108.800 -0.813 0.000 2.752 133 G HA2 0.534 4.873 3.960 0.633 0.000 0.298 133 G HA3 0.534 4.873 3.960 0.633 0.000 0.298 133 G C -2.274 172.260 174.900 -0.610 0.000 1.434 133 G CA -1.043 43.760 45.100 -0.494 0.000 1.004 133 G HN 0.479 nan 8.290 nan 0.000 0.560 134 R N 2.390 122.649 120.500 -0.401 0.000 2.371 134 R HA 0.396 5.115 4.340 0.633 0.000 0.312 134 R C -0.466 175.716 176.300 -0.197 0.000 0.980 134 R CA -0.634 55.294 56.100 -0.286 0.000 0.867 134 R CB 1.642 31.802 30.300 -0.234 0.000 1.163 134 R HN 0.559 nan 8.270 nan 0.000 0.492 135 M N 4.293 123.781 119.600 -0.187 0.000 2.129 135 M HA 0.483 5.342 4.480 0.633 0.000 0.348 135 M C -0.289 175.823 176.300 -0.313 0.000 1.116 135 M CA -0.315 54.814 55.300 -0.284 0.000 1.022 135 M CB 1.230 33.710 32.600 -0.200 0.000 1.599 135 M HN 0.354 nan 8.290 nan 0.000 0.449 136 I N 3.947 124.259 120.570 -0.430 0.000 2.411 136 I HA 0.377 4.927 4.170 0.633 0.000 0.284 136 I C -1.183 174.716 176.117 -0.363 0.000 1.012 136 I CA -0.370 60.773 61.300 -0.262 0.000 1.119 136 I CB 1.059 38.974 38.000 -0.141 0.000 1.261 136 I HN 0.479 nan 8.210 nan 0.000 0.448 137 F N 6.264 126.208 119.950 -0.010 0.000 2.408 137 F HA 0.464 5.371 4.527 0.634 0.000 0.344 137 F C 0.200 175.996 175.800 -0.006 0.000 1.112 137 F CA -0.810 57.186 58.000 -0.008 0.000 1.096 137 F CB 1.144 40.136 39.000 -0.013 0.000 1.129 137 F HN 0.166 nan 8.300 nan 0.000 0.486 138 I N 3.350 124.007 120.570 0.145 0.000 2.306 138 I HA 0.326 4.875 4.170 0.633 0.000 0.288 138 I C 0.672 176.836 176.117 0.080 0.000 1.036 138 I CA -0.062 61.291 61.300 0.087 0.000 1.221 138 I CB 0.139 38.173 38.000 0.056 0.000 1.385 138 I HN 0.787 nan 8.210 nan 0.000 0.472 139 G N 4.381 113.215 108.800 0.056 0.000 2.694 139 G HA2 0.637 4.977 3.960 0.633 0.000 0.212 139 G HA3 0.637 4.977 3.960 0.633 0.000 0.212 139 G C -0.164 174.736 174.900 -0.000 0.000 2.030 139 G CA 0.670 45.771 45.100 0.000 0.000 0.731 139 G HN 0.768 nan 8.290 nan 0.000 0.795 140 S N -3.592 112.103 115.700 -0.009 0.000 2.395 140 S HA 0.276 5.126 4.470 0.633 0.000 0.292 140 S C -0.006 174.586 174.600 -0.013 0.000 0.717 140 S CA 0.488 58.688 58.200 -0.001 0.000 1.431 140 S CB 0.177 63.407 63.200 0.050 0.000 1.757 140 S HN 2.224 nan 8.310 nan 0.000 0.421 141 V N -0.617 119.307 119.914 0.017 0.000 0.421 141 V HA -0.050 4.450 4.120 0.633 0.000 0.092 141 V C 1.680 177.844 176.094 0.118 0.000 2.632 141 V CA 2.238 64.561 62.300 0.038 0.000 3.758 141 V CB -1.416 30.395 31.823 -0.021 0.000 1.023 141 V HN 2.191 nan 8.190 nan 0.000 1.076 142 S N 0.333 116.109 115.700 0.127 0.000 2.453 142 S HA 0.088 4.937 4.470 0.633 0.000 0.231 142 S C 1.739 176.414 174.600 0.126 0.000 1.005 142 S CA 2.352 60.667 58.200 0.192 0.000 0.949 142 S CB -0.082 63.261 63.200 0.238 0.000 0.774 142 S HN 1.323 nan 8.310 nan 0.000 0.510 143 G N 0.459 109.293 108.800 0.056 0.000 2.421 143 G HA2 -0.084 4.255 3.960 0.633 0.000 0.217 143 G HA3 -0.084 4.255 3.960 0.633 0.000 0.217 143 G C 1.549 176.466 174.900 0.027 0.000 1.143 143 G CA 1.039 46.147 45.100 0.013 0.000 0.784 143 G HN 0.613 nan 8.290 nan 0.000 0.541 144 S N -1.111 114.626 115.700 0.060 0.000 2.355 144 S HA 0.062 4.911 4.470 0.633 0.000 0.216 144 S C 0.564 175.247 174.600 0.138 0.000 1.037 144 S CA -0.254 57.990 58.200 0.072 0.000 0.955 144 S CB -0.174 63.072 63.200 0.077 0.000 0.877 144 S HN 0.386 nan 8.310 nan 0.000 0.488 145 W N 3.193 124.493 121.300 -0.000 0.000 2.358 145 W HA 0.575 5.604 4.660 0.615 0.000 0.307 145 W C 0.393 176.925 176.519 0.022 0.000 1.203 145 W CA -0.787 56.567 57.345 0.016 0.000 1.279 145 W CB 0.475 29.947 29.460 0.019 0.000 1.264 145 W HN 0.248 nan 8.180 nan 0.000 0.474 146 G N 7.334 116.051 108.800 -0.139 0.000 2.439 146 G HA2 0.380 4.719 3.960 0.633 0.000 0.298 146 G HA3 0.380 4.719 3.960 0.633 0.000 0.298 146 G C -0.416 174.444 174.900 -0.066 0.000 1.044 146 G CA -0.437 44.615 45.100 -0.080 0.000 1.168 146 G HN 0.529 nan 8.290 nan 0.000 0.433 147 I N 1.437 122.092 120.570 0.142 0.000 2.924 147 I HA 0.713 5.263 4.170 0.633 0.000 0.316 147 I C 1.176 177.366 176.117 0.122 0.000 1.014 147 I CA -0.048 61.381 61.300 0.215 0.000 1.106 147 I CB 1.430 39.630 38.000 0.335 0.000 1.311 147 I HN 0.774 nan 8.210 nan 0.000 0.502 148 G N 2.341 111.204 108.800 0.106 0.000 2.698 148 G HA2 -0.281 4.059 3.960 0.633 0.000 0.233 148 G HA3 -0.281 4.059 3.960 0.633 0.000 0.233 148 G C 0.230 175.138 174.900 0.014 0.000 1.352 148 G CA 0.160 45.278 45.100 0.030 0.000 0.879 148 G HN 0.834 nan 8.290 nan 0.000 0.567 149 N N -1.527 117.147 118.700 -0.043 0.000 2.965 149 N HA -0.180 4.940 4.740 0.633 0.000 0.232 149 N C 0.789 176.268 175.510 -0.051 0.000 0.913 149 N CA 2.559 55.513 53.050 -0.159 0.000 0.981 149 N CB -1.121 37.226 38.487 -0.234 0.000 1.077 149 N HN 1.723 nan 8.380 nan 0.000 0.589 150 Q N -2.259 117.561 119.800 0.034 0.000 3.112 150 Q HA 0.709 5.429 4.340 0.633 0.000 0.300 150 Q C 0.611 176.693 176.000 0.136 0.000 0.760 150 Q CA 0.340 56.195 55.803 0.086 0.000 0.979 150 Q CB 0.379 29.173 28.738 0.093 0.000 1.512 150 Q HN 0.096 nan 8.270 nan 0.000 0.378 151 A N 2.228 125.138 122.820 0.150 0.000 1.948 151 A HA -0.329 4.370 4.320 0.633 0.000 0.220 151 A C 1.861 179.591 177.584 0.242 0.000 1.177 151 A CA 2.237 54.395 52.037 0.203 0.000 0.636 151 A CB -0.935 18.204 19.000 0.231 0.000 0.815 151 A HN 0.893 nan 8.150 nan 0.000 0.449 152 N N -2.659 116.155 118.700 0.189 0.000 2.106 152 N HA -0.220 4.899 4.740 0.633 0.000 0.188 152 N C 1.926 177.369 175.510 -0.113 0.000 1.029 152 N CA 1.503 54.470 53.050 -0.138 0.000 0.848 152 N CB -0.503 37.882 38.487 -0.170 0.000 1.007 152 N HN 0.420 nan 8.380 nan 0.000 0.423 153 Y N 1.627 121.875 120.300 -0.087 0.000 2.181 153 Y HA -0.059 4.871 4.550 0.633 0.000 0.288 153 Y C 2.784 178.658 175.900 -0.043 0.000 1.146 153 Y CA 1.300 59.361 58.100 -0.066 0.000 1.164 153 Y CB -0.575 37.866 38.460 -0.032 0.000 0.982 153 Y HN 0.234 nan 8.280 nan 0.000 0.515 154 A N -0.165 122.697 122.820 0.071 0.000 1.933 154 A HA -0.120 4.580 4.320 0.633 0.000 0.218 154 A C 2.406 179.966 177.584 -0.041 0.000 1.175 154 A CA 1.865 53.916 52.037 0.023 0.000 0.628 154 A CB -1.356 17.690 19.000 0.076 0.000 0.814 154 A HN 0.511 nan 8.150 nan 0.000 0.444 155 A N 0.242 123.045 122.820 -0.029 0.000 1.898 155 A HA -0.060 4.640 4.320 0.633 0.000 0.216 155 A C 2.538 180.050 177.584 -0.120 0.000 1.181 155 A CA 2.259 54.279 52.037 -0.030 0.000 0.620 155 A CB -0.952 18.086 19.000 0.062 0.000 0.819 155 A HN 0.975 nan 8.150 nan 0.000 0.442 156 S N -0.505 115.069 115.700 -0.211 0.000 2.368 156 S HA -0.132 4.718 4.470 0.633 0.000 0.224 156 S C 1.844 176.302 174.600 -0.236 0.000 1.029 156 S CA 1.404 59.462 58.200 -0.237 0.000 0.988 156 S CB -0.210 62.821 63.200 -0.282 0.000 0.838 156 S HN 0.344 nan 8.310 nan 0.000 0.462 157 K N 1.956 122.180 120.400 -0.294 0.000 2.167 157 K HA 0.345 5.044 4.320 0.633 0.000 0.203 157 K C 2.396 178.904 176.600 -0.152 0.000 1.052 157 K CA 1.180 57.316 56.287 -0.250 0.000 0.956 157 K CB -1.250 31.065 32.500 -0.309 0.000 0.735 157 K HN 0.498 nan 8.250 nan 0.000 0.451 158 A N 0.694 123.443 122.820 -0.119 0.000 1.930 158 A HA -0.018 4.681 4.320 0.633 0.000 0.217 158 A C 2.407 179.933 177.584 -0.096 0.000 1.175 158 A CA 1.858 53.845 52.037 -0.084 0.000 0.627 158 A CB -0.967 18.000 19.000 -0.055 0.000 0.815 158 A HN 0.337 nan 8.150 nan 0.000 0.443 159 G N -0.498 108.238 108.800 -0.107 0.000 2.422 159 G HA2 -0.103 4.237 3.960 0.633 0.000 0.218 159 G HA3 -0.103 4.237 3.960 0.633 0.000 0.218 159 G C 1.473 176.284 174.900 -0.149 0.000 1.146 159 G CA 1.181 46.215 45.100 -0.110 0.000 0.769 159 G HN 0.301 nan 8.290 nan 0.000 0.547 160 V N 1.090 120.895 119.914 -0.181 0.000 2.407 160 V HA -0.155 4.344 4.120 0.633 0.000 0.248 160 V C 2.766 178.679 176.094 -0.301 0.000 1.055 160 V CA 1.457 63.592 62.300 -0.275 0.000 1.049 160 V CB -0.322 31.354 31.823 -0.244 0.000 0.662 160 V HN 0.407 nan 8.190 nan 0.000 0.455 161 I N 0.552 121.011 120.570 -0.186 0.000 2.202 161 I HA -0.146 4.404 4.170 0.633 0.000 0.242 161 I C 2.608 178.647 176.117 -0.130 0.000 1.091 161 I CA 1.678 62.895 61.300 -0.138 0.000 1.368 161 I CB -0.928 37.023 38.000 -0.082 0.000 1.058 161 I HN 0.398 nan 8.210 nan 0.000 0.410 162 G N 0.455 109.185 108.800 -0.117 0.000 2.418 162 G HA2 -0.295 4.045 3.960 0.633 0.000 0.217 162 G HA3 -0.295 4.045 3.960 0.633 0.000 0.217 162 G C 1.754 176.587 174.900 -0.110 0.000 1.158 162 G CA 0.632 45.674 45.100 -0.096 0.000 0.771 162 G HN 0.256 nan 8.290 nan 0.000 0.545 163 M N 0.736 120.245 119.600 -0.152 0.000 2.080 163 M HA -0.055 4.805 4.480 0.633 0.000 0.260 163 M C 2.828 179.022 176.300 -0.177 0.000 1.068 163 M CA 1.829 57.034 55.300 -0.158 0.000 1.109 163 M CB -0.147 32.332 32.600 -0.201 0.000 1.342 163 M HN 0.306 nan 8.290 nan 0.000 0.405 164 A N 0.454 123.109 122.820 -0.274 0.000 1.902 164 A HA -0.192 4.507 4.320 0.633 0.000 0.217 164 A C 2.025 179.571 177.584 -0.062 0.000 1.181 164 A CA 1.811 53.734 52.037 -0.189 0.000 0.623 164 A CB -0.669 18.222 19.000 -0.181 0.000 0.818 164 A HN 0.581 nan 8.150 nan 0.000 0.443 165 R N -0.728 119.730 120.500 -0.069 0.000 2.120 165 R HA -0.073 4.647 4.340 0.633 0.000 0.234 165 R C 2.554 178.833 176.300 -0.035 0.000 1.123 165 R CA 1.284 57.359 56.100 -0.043 0.000 0.975 165 R CB -0.315 29.959 30.300 -0.044 0.000 0.866 165 R HN 0.548 nan 8.270 nan 0.000 0.446 166 S N 0.733 116.410 115.700 -0.039 0.000 2.371 166 S HA -0.041 4.808 4.470 0.633 0.000 0.224 166 S C 1.916 176.511 174.600 -0.009 0.000 1.029 166 S CA 0.775 58.960 58.200 -0.024 0.000 0.978 166 S CB -0.037 63.148 63.200 -0.025 0.000 0.833 166 S HN 0.184 nan 8.310 nan 0.000 0.466 167 I N 1.808 122.378 120.570 -0.000 0.000 2.163 167 I HA -0.199 4.351 4.170 0.633 0.000 0.243 167 I C 2.813 178.935 176.117 0.008 0.000 1.085 167 I CA 1.241 62.553 61.300 0.020 0.000 1.347 167 I CB -0.552 37.483 38.000 0.058 0.000 1.044 167 I HN 0.381 nan 8.210 nan 0.000 0.408 168 A N 0.576 123.397 122.820 0.001 0.000 1.940 168 A HA -0.201 4.499 4.320 0.633 0.000 0.219 168 A C 2.428 179.997 177.584 -0.025 0.000 1.176 168 A CA 1.421 53.449 52.037 -0.015 0.000 0.631 168 A CB -0.516 18.472 19.000 -0.020 0.000 0.814 168 A HN 0.298 nan 8.150 nan 0.000 0.446 169 R N -0.803 119.685 120.500 -0.021 0.000 2.075 169 R HA -0.125 4.595 4.340 0.633 0.000 0.232 169 R C 2.269 178.560 176.300 -0.015 0.000 1.126 169 R CA 1.526 57.613 56.100 -0.021 0.000 0.963 169 R CB -0.304 29.985 30.300 -0.018 0.000 0.858 169 R HN 0.830 nan 8.270 nan 0.000 0.435 170 E N 0.570 120.764 120.200 -0.010 0.000 2.072 170 E HA -0.101 4.629 4.350 0.633 0.000 0.190 170 E C 1.501 178.096 176.600 -0.009 0.000 0.982 170 E CA 0.827 57.224 56.400 -0.006 0.000 0.803 170 E CB 0.212 29.912 29.700 0.001 0.000 0.755 170 E HN 0.228 nan 8.360 nan 0.000 0.453 171 L N 0.063 121.278 121.223 -0.013 0.000 2.766 171 L HA 0.207 4.926 4.340 0.633 0.000 0.242 171 L C 2.028 178.880 176.870 -0.030 0.000 1.136 171 L CA -0.186 54.642 54.840 -0.020 0.000 0.933 171 L CB 0.573 42.618 42.059 -0.022 0.000 1.241 171 L HN 0.014 nan 8.230 nan 0.000 0.522 172 S N 1.198 116.879 115.700 -0.031 0.000 2.382 172 S HA -0.173 4.676 4.470 0.633 0.000 0.228 172 S C 1.919 176.508 174.600 -0.018 0.000 1.027 172 S CA 1.558 59.735 58.200 -0.039 0.000 0.991 172 S CB -0.068 63.102 63.200 -0.050 0.000 0.823 172 S HN 0.525 nan 8.310 nan 0.000 0.469 173 K N 1.562 121.958 120.400 -0.008 0.000 2.281 173 K HA 0.053 4.752 4.320 0.633 0.000 0.203 173 K C 1.374 177.978 176.600 0.006 0.000 1.046 173 K CA 1.341 57.632 56.287 0.007 0.000 0.938 173 K CB -0.217 32.288 32.500 0.007 0.000 0.737 173 K HN 0.260 nan 8.250 nan 0.000 0.458 174 A N 1.606 124.422 122.820 -0.006 0.000 2.462 174 A HA 0.124 4.823 4.320 0.633 0.000 0.261 174 A C 0.347 177.922 177.584 -0.015 0.000 1.323 174 A CA -0.013 52.022 52.037 -0.005 0.000 0.913 174 A CB -0.491 18.504 19.000 -0.008 0.000 1.028 174 A HN 0.525 nan 8.150 nan 0.000 0.511 175 N N -1.244 117.442 118.700 -0.023 0.000 2.714 175 N HA -0.152 4.968 4.740 0.633 0.000 0.250 175 N C -0.785 174.624 175.510 -0.169 0.000 1.117 175 N CA 1.135 54.151 53.050 -0.058 0.000 0.719 175 N CB -1.673 36.813 38.487 -0.001 0.000 1.081 175 N HN 0.235 nan 8.380 nan 0.000 0.557 176 V N 1.342 121.175 119.914 -0.135 0.000 2.313 176 V HA 0.444 4.944 4.120 0.633 0.000 0.278 176 V C 0.755 176.771 176.094 -0.131 0.000 1.017 176 V CA -0.077 62.120 62.300 -0.171 0.000 0.823 176 V CB 1.177 32.936 31.823 -0.107 0.000 1.010 176 V HN 0.387 nan 8.190 nan 0.000 0.443 177 T N 2.051 116.505 114.554 -0.167 0.000 2.943 177 T HA 0.871 5.600 4.350 0.633 0.000 0.284 177 T C -0.220 174.439 174.700 -0.067 0.000 1.015 177 T CA -0.566 61.468 62.100 -0.110 0.000 1.042 177 T CB 2.137 70.929 68.868 -0.127 0.000 1.055 177 T HN 0.941 nan 8.240 nan 0.000 0.500 178 A N 2.460 125.277 122.820 -0.004 0.000 2.375 178 A HA 0.739 5.438 4.320 0.633 0.000 0.295 178 A C -0.677 176.967 177.584 0.100 0.000 1.066 178 A CA -0.931 51.165 52.037 0.098 0.000 0.722 178 A CB 0.908 20.027 19.000 0.198 0.000 1.206 178 A HN 0.810 nan 8.150 nan 0.000 0.435 179 N N 0.199 118.978 118.700 0.131 0.000 2.455 179 N HA 0.673 5.793 4.740 0.633 0.000 0.278 179 N C -1.506 174.117 175.510 0.188 0.000 1.291 179 N CA -0.395 52.719 53.050 0.107 0.000 0.780 179 N CB 2.308 40.820 38.487 0.042 0.000 1.520 179 N HN 0.328 nan 8.380 nan 0.000 0.486 180 V N 1.026 121.020 119.914 0.133 0.000 2.588 180 V HA 0.401 4.901 4.120 0.633 0.000 0.304 180 V C -0.350 175.800 176.094 0.093 0.000 1.042 180 V CA -0.793 61.591 62.300 0.139 0.000 0.877 180 V CB 2.115 33.989 31.823 0.085 0.000 0.996 180 V HN 0.349 nan 8.190 nan 0.000 0.425 181 V N 3.719 123.686 119.914 0.089 0.000 2.370 181 V HA 0.683 5.183 4.120 0.633 0.000 0.279 181 V C 0.507 176.632 176.094 0.051 0.000 1.029 181 V CA -0.356 61.985 62.300 0.068 0.000 0.870 181 V CB 1.509 33.371 31.823 0.066 0.000 0.984 181 V HN 0.988 nan 8.190 nan 0.000 0.451 182 A N 7.849 130.690 122.820 0.036 0.000 2.511 182 A HA 0.758 5.458 4.320 0.633 0.000 0.340 182 A C -2.654 174.931 177.584 0.001 0.000 1.396 182 A CA -1.639 50.408 52.037 0.017 0.000 0.887 182 A CB 0.287 19.295 19.000 0.012 0.000 1.145 182 A HN 0.614 nan 8.150 nan 0.000 0.497 183 P HA 0.296 nan 4.420 nan 0.000 0.271 183 P C 0.882 178.135 177.300 -0.079 0.000 1.218 183 P CA 0.200 63.286 63.100 -0.022 0.000 0.780 183 P CB 1.352 33.049 31.700 -0.004 0.000 0.901 184 G N 0.860 109.595 108.800 -0.108 0.000 3.286 184 G HA2 0.163 4.502 3.960 0.633 0.000 0.173 184 G HA3 0.163 4.502 3.960 0.633 0.000 0.173 184 G C -0.899 173.823 174.900 -0.296 0.000 1.704 184 G CA -0.225 44.736 45.100 -0.231 0.000 1.041 184 G HN 0.414 nan 8.290 nan 0.000 0.561 185 Y N 0.746 121.011 120.300 -0.057 0.000 2.452 185 Y HA 0.389 5.320 4.550 0.635 0.000 0.348 185 Y C 0.098 175.979 175.900 -0.030 0.000 0.985 185 Y CA -0.508 57.565 58.100 -0.046 0.000 1.214 185 Y CB 0.873 39.295 38.460 -0.064 0.000 1.136 185 Y HN -0.057 nan 8.280 nan 0.000 0.523 186 I N 2.844 123.475 120.570 0.101 0.000 2.441 186 I HA 0.117 4.667 4.170 0.633 0.000 0.295 186 I C -0.360 175.797 176.117 0.066 0.000 0.994 186 I CA -1.157 60.181 61.300 0.063 0.000 1.144 186 I CB 1.685 39.705 38.000 0.033 0.000 1.314 186 I HN 0.538 nan 8.210 nan 0.000 0.445 187 D N 4.506 124.933 120.400 0.046 0.000 2.352 187 D HA 0.283 5.303 4.640 0.633 0.000 0.245 187 D C 0.243 176.557 176.300 0.024 0.000 1.224 187 D CA 0.080 54.099 54.000 0.032 0.000 0.879 187 D CB 0.672 41.484 40.800 0.020 0.000 1.057 187 D HN 0.698 nan 8.370 nan 0.000 0.491 203 L N 0.671 121.788 121.223 -0.177 0.000 2.275 203 L HA -0.124 4.595 4.340 0.633 0.000 0.215 203 L C 3.187 180.017 176.870 -0.065 0.000 1.119 203 L CA 1.598 56.370 54.840 -0.113 0.000 0.790 203 L CB -0.479 41.529 42.059 -0.085 0.000 0.919 203 L HN 0.697 nan 8.230 nan 0.000 0.443 204 Q N 0.019 119.789 119.800 -0.050 0.000 2.181 204 Q HA -0.221 4.499 4.340 0.633 0.000 0.205 204 Q C 1.725 177.725 176.000 -0.000 0.000 0.980 204 Q CA 1.865 57.660 55.803 -0.014 0.000 0.862 204 Q CB -1.062 27.679 28.738 0.005 0.000 0.905 204 Q HN 0.567 nan 8.270 nan 0.000 0.429 205 F N -0.451 119.488 119.950 -0.019 0.000 2.797 205 F HA 0.345 5.252 4.527 0.633 0.000 0.302 205 F C 0.445 176.202 175.800 -0.072 0.000 1.130 205 F CA -0.138 57.845 58.000 -0.029 0.000 1.387 205 F CB 0.575 39.514 39.000 -0.101 0.000 1.107 205 F HN 0.117 nan 8.300 nan 0.000 0.577 206 I N 0.937 121.477 120.570 -0.050 0.000 2.382 206 I HA 0.224 4.774 4.170 0.633 0.000 0.285 206 I C -1.792 174.311 176.117 -0.024 0.000 1.007 206 I CA -2.029 59.245 61.300 -0.043 0.000 1.142 206 I CB 1.589 39.573 38.000 -0.027 0.000 1.289 206 I HN -0.217 nan 8.210 nan 0.000 0.453 207 P HA -0.212 nan 4.420 nan 0.000 0.217 207 P C 1.478 178.773 177.300 -0.007 0.000 1.148 207 P CA 1.150 64.246 63.100 -0.007 0.000 0.828 207 P CB 0.314 32.012 31.700 -0.003 0.000 0.783 208 A N -0.595 122.219 122.820 -0.010 0.000 2.121 208 A HA -0.129 4.571 4.320 0.633 0.000 0.218 208 A C 0.855 178.434 177.584 -0.008 0.000 1.154 208 A CA 0.992 53.025 52.037 -0.007 0.000 0.679 208 A CB -0.818 18.178 19.000 -0.006 0.000 0.795 208 A HN 0.051 nan 8.150 nan 0.000 0.458 209 K N -1.191 119.202 120.400 -0.012 0.000 3.117 209 K HA -0.196 4.504 4.320 0.633 0.000 0.269 209 K C -0.071 176.519 176.600 -0.017 0.000 1.098 209 K CA 1.574 57.852 56.287 -0.016 0.000 0.785 209 K CB -2.107 30.386 32.500 -0.012 0.000 1.242 209 K HN 1.024 nan 8.250 nan 0.000 0.491 210 R N -2.918 117.573 120.500 -0.014 0.000 2.709 210 R HA 0.463 5.183 4.340 0.633 0.000 0.270 210 R C -0.258 176.043 176.300 0.002 0.000 1.038 210 R CA -0.714 55.379 56.100 -0.011 0.000 0.872 210 R CB 0.928 31.224 30.300 -0.007 0.000 1.259 210 R HN -0.032 nan 8.270 nan 0.000 0.473 211 V N -0.037 119.881 119.914 0.007 0.000 2.881 211 V HA 0.722 5.221 4.120 0.633 0.000 0.303 211 V C 0.677 176.787 176.094 0.027 0.000 1.070 211 V CA 0.420 62.741 62.300 0.035 0.000 1.074 211 V CB 0.943 32.789 31.823 0.039 0.000 1.012 211 V HN 0.897 nan 8.190 nan 0.000 0.482 212 G N 2.037 110.858 108.800 0.035 0.000 2.547 212 G HA2 0.598 4.938 3.960 0.633 0.000 0.291 212 G HA3 0.598 4.938 3.960 0.633 0.000 0.291 212 G C 0.000 174.914 174.900 0.023 0.000 1.211 212 G CA 0.036 45.150 45.100 0.023 0.000 0.950 212 G HN 1.340 nan 8.290 nan 0.000 0.504 213 T N -1.866 112.699 114.554 0.018 0.000 2.925 213 T HA 0.506 5.236 4.350 0.633 0.000 0.285 213 T C -1.807 172.905 174.700 0.020 0.000 1.021 213 T CA -1.622 60.488 62.100 0.018 0.000 1.042 213 T CB 2.266 71.142 68.868 0.014 0.000 1.037 213 T HN 0.140 nan 8.240 nan 0.000 0.481 214 P HA -0.145 nan 4.420 nan 0.000 0.216 214 P C 1.650 178.964 177.300 0.023 0.000 1.154 214 P CA 1.725 64.838 63.100 0.021 0.000 0.865 214 P CB -0.293 31.418 31.700 0.019 0.000 0.789 215 A N -0.259 122.573 122.820 0.021 0.000 1.972 215 A HA -0.226 4.474 4.320 0.633 0.000 0.219 215 A C 2.135 179.734 177.584 0.026 0.000 1.169 215 A CA 1.587 53.638 52.037 0.023 0.000 0.635 215 A CB -1.106 17.905 19.000 0.018 0.000 0.810 215 A HN 0.217 nan 8.150 nan 0.000 0.446 216 E N -0.409 119.805 120.200 0.022 0.000 2.150 216 E HA -0.085 4.645 4.350 0.633 0.000 0.193 216 E C 1.905 178.522 176.600 0.028 0.000 0.985 216 E CA 1.069 57.482 56.400 0.022 0.000 0.814 216 E CB -0.141 29.568 29.700 0.015 0.000 0.752 216 E HN 0.463 nan 8.360 nan 0.000 0.466 217 V N 1.265 121.197 119.914 0.030 0.000 2.323 217 V HA -0.213 4.286 4.120 0.633 0.000 0.244 217 V C 2.361 178.483 176.094 0.047 0.000 1.041 217 V CA 1.724 64.046 62.300 0.037 0.000 1.025 217 V CB -0.701 31.141 31.823 0.032 0.000 0.656 217 V HN 0.284 nan 8.190 nan 0.000 0.451 218 A N 0.791 123.638 122.820 0.044 0.000 1.978 218 A HA -0.114 4.585 4.320 0.633 0.000 0.220 218 A C 2.369 179.994 177.584 0.069 0.000 1.170 218 A CA 1.964 54.031 52.037 0.050 0.000 0.636 218 A CB -1.137 17.889 19.000 0.043 0.000 0.810 218 A HN 0.547 nan 8.150 nan 0.000 0.448 219 G N -0.750 108.091 108.800 0.068 0.000 2.422 219 G HA2 -0.033 4.306 3.960 0.633 0.000 0.218 219 G HA3 -0.033 4.306 3.960 0.633 0.000 0.218 219 G C 1.422 176.398 174.900 0.127 0.000 1.140 219 G CA 1.172 46.323 45.100 0.085 0.000 0.775 219 G HN 0.347 nan 8.290 nan 0.000 0.545 220 V N 0.629 120.613 119.914 0.117 0.000 2.453 220 V HA -0.120 4.379 4.120 0.633 0.000 0.247 220 V C 2.954 179.170 176.094 0.202 0.000 1.048 220 V CA 1.209 63.614 62.300 0.174 0.000 1.049 220 V CB -0.286 31.609 31.823 0.121 0.000 0.672 220 V HN 0.231 nan 8.190 nan 0.000 0.457 221 V N -0.075 119.912 119.914 0.122 0.000 2.343 221 V HA -0.246 4.254 4.120 0.633 0.000 0.247 221 V C 2.697 178.845 176.094 0.089 0.000 1.051 221 V CA 2.262 64.610 62.300 0.080 0.000 1.036 221 V CB -0.734 31.115 31.823 0.043 0.000 0.654 221 V HN 0.618 nan 8.190 nan 0.000 0.451 222 S N -0.163 115.613 115.700 0.128 0.000 2.359 222 S HA -0.260 4.590 4.470 0.633 0.000 0.224 222 S C 1.954 176.670 174.600 0.195 0.000 1.035 222 S CA 2.143 60.440 58.200 0.161 0.000 1.018 222 S CB -0.497 62.802 63.200 0.164 0.000 0.876 222 S HN 0.586 nan 8.310 nan 0.000 0.448 223 F N 2.179 122.178 119.950 0.081 0.000 2.069 223 F HA -0.037 4.867 4.527 0.628 0.000 0.298 223 F C 1.836 177.682 175.800 0.075 0.000 1.113 223 F CA 1.720 59.767 58.000 0.079 0.000 1.214 223 F CB -0.669 38.366 39.000 0.058 0.000 0.978 223 F HN 0.215 nan 8.300 nan 0.000 0.474 224 L N 0.057 121.155 121.223 -0.208 0.000 2.191 224 L HA -0.128 4.591 4.340 0.633 0.000 0.212 224 L C 2.436 179.182 176.870 -0.206 0.000 1.103 224 L CA 0.986 55.636 54.840 -0.317 0.000 0.769 224 L CB -1.030 40.969 42.059 -0.100 0.000 0.908 224 L HN 0.303 nan 8.230 nan 0.000 0.438 225 A N -0.667 122.096 122.820 -0.096 0.000 2.259 225 A HA 0.095 4.795 4.320 0.633 0.000 0.208 225 A C 1.193 178.804 177.584 0.046 0.000 1.201 225 A CA 0.418 52.422 52.037 -0.055 0.000 0.824 225 A CB -0.325 18.614 19.000 -0.102 0.000 0.838 225 A HN 0.425 nan 8.150 nan 0.000 0.485 226 S N -1.525 114.185 115.700 0.017 0.000 2.745 226 S HA 0.402 5.251 4.470 0.633 0.000 0.292 226 S C 0.490 175.115 174.600 0.042 0.000 1.133 226 S CA -0.522 57.740 58.200 0.102 0.000 0.998 226 S CB 0.820 64.102 63.200 0.137 0.000 1.087 226 S HN 0.196 nan 8.310 nan 0.000 0.551 227 E N 0.456 120.699 120.200 0.072 0.000 2.347 227 E HA -0.069 4.661 4.350 0.633 0.000 0.196 227 E C 0.513 177.144 176.600 0.051 0.000 1.008 227 E CA 0.606 57.043 56.400 0.062 0.000 0.852 227 E CB -0.285 29.442 29.700 0.045 0.000 0.783 227 E HN 0.610 nan 8.360 nan 0.000 0.505 228 D N 0.308 120.738 120.400 0.049 0.000 2.347 228 D HA -0.022 4.998 4.640 0.633 0.000 0.215 228 D C 1.162 177.454 176.300 -0.013 0.000 0.976 228 D CA 0.406 54.456 54.000 0.084 0.000 0.884 228 D CB 0.250 41.195 40.800 0.241 0.000 0.915 228 D HN 0.082 nan 8.370 nan 0.000 0.526 229 A N 0.355 123.052 122.820 -0.205 0.000 2.379 229 A HA 0.085 4.784 4.320 0.633 0.000 0.236 229 A C 2.029 179.556 177.584 -0.094 0.000 1.272 229 A CA 0.190 52.038 52.037 -0.315 0.000 0.886 229 A CB -0.128 18.480 19.000 -0.655 0.000 0.962 229 A HN 0.122 nan 8.150 nan 0.000 0.504 230 S N -1.077 114.626 115.700 0.004 0.000 2.383 230 S HA -0.198 4.652 4.470 0.633 0.000 0.229 230 S C 1.379 176.053 174.600 0.123 0.000 1.030 230 S CA 1.265 59.495 58.200 0.050 0.000 1.002 230 S CB -0.577 62.675 63.200 0.085 0.000 0.829 230 S HN 0.562 nan 8.310 nan 0.000 0.467 231 Y N 1.962 122.256 120.300 -0.010 0.000 2.532 231 Y HA 0.514 5.446 4.550 0.637 0.000 0.283 231 Y C 0.006 175.912 175.900 0.009 0.000 1.181 231 Y CA -1.844 56.258 58.100 0.004 0.000 1.256 231 Y CB -0.217 38.255 38.460 0.021 0.000 1.112 231 Y HN 0.208 nan 8.280 nan 0.000 0.521 232 I N 0.316 120.887 120.570 0.002 0.000 2.336 232 I HA 0.364 4.914 4.170 0.633 0.000 0.292 232 I C -0.057 176.012 176.117 -0.079 0.000 0.991 232 I CA -0.562 60.714 61.300 -0.040 0.000 1.227 232 I CB 1.477 39.489 38.000 0.020 0.000 1.366 232 I HN -0.132 nan 8.210 nan 0.000 0.466 233 S N 3.569 119.212 115.700 -0.095 0.000 2.563 233 S HA 0.567 5.416 4.470 0.633 0.000 0.279 233 S C 0.111 174.675 174.600 -0.061 0.000 1.155 233 S CA 0.232 58.384 58.200 -0.080 0.000 0.928 233 S CB 1.408 64.544 63.200 -0.106 0.000 1.107 233 S HN 1.134 nan 8.310 nan 0.000 0.462 234 G N 1.956 110.740 108.800 -0.027 0.000 2.136 234 G HA2 0.024 4.363 3.960 0.633 0.000 0.242 234 G HA3 0.024 4.363 3.960 0.633 0.000 0.242 234 G C 0.264 175.160 174.900 -0.006 0.000 0.989 234 G CA 0.212 45.301 45.100 -0.018 0.000 0.682 234 G HN 1.447 nan 8.290 nan 0.000 0.522 235 A N -0.765 122.060 122.820 0.009 0.000 2.295 235 A HA 0.857 5.557 4.320 0.633 0.000 0.318 235 A C -0.035 177.571 177.584 0.037 0.000 1.134 235 A CA -0.248 51.803 52.037 0.023 0.000 0.827 235 A CB 1.925 20.948 19.000 0.037 0.000 1.136 235 A HN 1.156 nan 8.150 nan 0.000 0.493 236 V N 3.089 123.025 119.914 0.037 0.000 2.376 236 V HA 0.315 4.815 4.120 0.633 0.000 0.287 236 V C -0.523 175.600 176.094 0.048 0.000 1.015 236 V CA -0.056 62.268 62.300 0.040 0.000 0.834 236 V CB 1.076 32.912 31.823 0.023 0.000 1.001 236 V HN 0.700 nan 8.190 nan 0.000 0.428 237 I N 7.965 128.570 120.570 0.060 0.000 2.328 237 I HA 0.357 4.907 4.170 0.633 0.000 0.287 237 I C -2.237 173.907 176.117 0.045 0.000 1.012 237 I CA -1.881 59.457 61.300 0.062 0.000 1.195 237 I CB 2.167 40.223 38.000 0.094 0.000 1.350 237 I HN 0.389 nan 8.210 nan 0.000 0.464 238 P HA 0.138 nan 4.420 nan 0.000 0.280 238 P C -0.475 176.831 177.300 0.011 0.000 1.244 238 P CA -0.199 62.910 63.100 0.016 0.000 0.784 238 P CB 1.746 33.453 31.700 0.012 0.000 0.913 239 V N 3.689 123.604 119.914 0.003 0.000 2.313 239 V HA 0.177 4.676 4.120 0.633 0.000 0.262 239 V C -0.017 176.069 176.094 -0.014 0.000 1.011 239 V CA -0.137 62.164 62.300 0.002 0.000 0.858 239 V CB 0.470 32.302 31.823 0.015 0.000 1.104 239 V HN 0.657 nan 8.190 nan 0.000 0.456 240 D N 0.748 121.135 120.400 -0.022 0.000 2.602 240 D HA 0.189 5.208 4.640 0.633 0.000 0.265 240 D C 1.320 177.602 176.300 -0.029 0.000 1.454 240 D CA 0.309 54.285 54.000 -0.040 0.000 0.795 240 D CB 0.318 41.071 40.800 -0.079 0.000 1.140 240 D HN 0.558 nan 8.370 nan 0.000 0.486 241 G N 0.432 109.222 108.800 -0.016 0.000 2.233 241 G HA2 -0.031 4.309 3.960 0.633 0.000 0.270 241 G HA3 -0.031 4.309 3.960 0.633 0.000 0.270 241 G C 1.277 176.166 174.900 -0.019 0.000 1.011 241 G CA 0.813 45.905 45.100 -0.013 0.000 0.762 241 G HN 1.498 nan 8.290 nan 0.000 0.511 242 G N -1.328 107.457 108.800 -0.024 0.000 2.175 242 G HA2 -0.252 4.087 3.960 0.633 0.000 0.244 242 G HA3 -0.252 4.087 3.960 0.633 0.000 0.244 242 G C 1.096 175.969 174.900 -0.045 0.000 0.982 242 G CA 1.462 46.550 45.100 -0.022 0.000 0.641 242 G HN 1.617 nan 8.290 nan 0.000 0.527 243 M N 0.887 120.432 119.600 -0.092 0.000 2.086 243 M HA 0.126 4.985 4.480 0.633 0.000 0.261 243 M C 2.026 178.169 176.300 -0.263 0.000 1.067 243 M CA 2.801 57.983 55.300 -0.196 0.000 1.116 243 M CB -0.211 32.227 32.600 -0.270 0.000 1.348 243 M HN 0.413 nan 8.290 nan 0.000 0.407 244 G N 0.665 109.357 108.800 -0.181 0.000 3.383 244 G HA2 0.278 4.618 3.960 0.633 0.000 0.251 244 G HA3 0.278 4.618 3.960 0.633 0.000 0.251 244 G C 0.126 175.091 174.900 0.108 0.000 1.203 244 G CA -0.563 44.509 45.100 -0.046 0.000 0.852 244 G HN 0.361 nan 8.290 nan 0.000 0.531 245 M N 1.410 121.058 119.600 0.080 0.000 2.327 245 M HA 0.374 5.233 4.480 0.633 0.000 0.353 245 M C 0.968 177.363 176.300 0.158 0.000 1.539 245 M CA 0.986 56.347 55.300 0.102 0.000 1.039 245 M CB 0.559 33.202 32.600 0.072 0.000 1.967 245 M HN 0.287 nan 8.290 nan 0.000 0.459 246 G N 1.424 110.316 108.800 0.154 0.000 2.392 246 G HA2 0.294 4.634 3.960 0.633 0.000 0.260 246 G HA3 0.294 4.634 3.960 0.633 0.000 0.260 246 G C -1.867 173.160 174.900 0.211 0.000 1.226 246 G CA -0.617 44.587 45.100 0.172 0.000 0.913 246 G HN 0.716 nan 8.290 nan 0.000 0.483 247 H N 0.000 119.104 119.070 0.056 0.000 2.539 247 H HA 0.000 4.568 4.556 0.020 0.000 0.296 247 H CA 0.000 56.069 56.048 0.036 0.000 1.023 247 H CB 0.000 29.778 29.762 0.027 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496