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 1k7j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFFYIHPDN PQQRLINQAV EIVRKGGVIV YPTDSGYALG CKIEDKNAXE DATA SEQUENCE RICRIRQLPD GHNFTLXCRD LSELSTYSFV DNVAFRLXKN NTPGNYTFIL DATA SEQUENCE KGTKEVPRRL LQEKRKTIGX RVPSNPIAQA LLEALGEPXL STSLXLPGSE DATA SEQUENCE FTESDPEEIK DRLEKQVDLI IHGGYLGQKP TTVIDLTDDT PVVVREGVGD DATA SEQUENCE VKPFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 Q N 1.420 121.188 119.800 -0.054 0.000 2.368 3 Q HA 0.536 4.878 4.340 0.005 0.000 0.237 3 Q C -1.253 174.722 176.000 -0.042 0.000 0.987 3 Q CA -0.080 55.694 55.803 -0.048 0.000 0.896 3 Q CB 0.873 29.509 28.738 -0.170 0.000 1.241 3 Q HN 0.559 nan 8.270 nan 0.000 0.485 4 F N 2.128 122.011 119.950 -0.112 0.000 2.612 4 F HA 0.385 4.915 4.527 0.004 0.000 0.332 4 F C -1.643 174.227 175.800 0.118 0.000 1.167 4 F CA -0.783 57.151 58.000 -0.110 0.000 0.970 4 F CB 0.822 39.761 39.000 -0.102 0.000 1.234 4 F HN 0.344 nan 8.300 nan 0.000 0.453 5 F N 5.256 124.945 119.950 -0.435 0.000 2.436 5 F HA 0.363 4.893 4.527 0.005 0.000 0.340 5 F C -0.815 174.724 175.800 -0.434 0.000 1.113 5 F CA -1.498 56.332 58.000 -0.283 0.000 1.022 5 F CB 0.904 39.807 39.000 -0.161 0.000 1.128 5 F HN 0.291 nan 8.300 nan 0.000 0.466 6 Y N 3.943 124.257 120.300 0.022 0.000 2.454 6 Y HA 0.461 5.014 4.550 0.005 0.000 0.345 6 Y C 0.184 176.045 175.900 -0.064 0.000 0.970 6 Y CA -0.212 57.849 58.100 -0.066 0.000 1.204 6 Y CB 0.615 39.028 38.460 -0.079 0.000 1.122 6 Y HN 0.308 nan 8.280 nan 0.000 0.514 7 I N 3.405 124.044 120.570 0.115 0.000 2.404 7 I HA 0.240 4.413 4.170 0.005 0.000 0.293 7 I C -0.147 176.056 176.117 0.144 0.000 0.992 7 I CA -0.903 60.424 61.300 0.045 0.000 1.149 7 I CB 1.259 39.299 38.000 0.066 0.000 1.315 7 I HN 0.572 nan 8.210 nan 0.000 0.446 8 H N 7.231 126.353 119.070 0.087 0.000 3.107 8 H HA 0.006 4.565 4.556 0.005 0.000 0.301 8 H C -1.345 174.030 175.328 0.078 0.000 0.981 8 H CA -1.249 54.847 56.048 0.081 0.000 1.443 8 H CB 0.594 30.386 29.762 0.050 0.000 1.479 8 H HN 0.417 nan 8.280 nan 0.000 0.564 9 P HA -0.159 nan 4.420 nan 0.000 0.221 9 P C 0.461 177.817 177.300 0.094 0.000 1.150 9 P CA 1.123 64.302 63.100 0.131 0.000 0.800 9 P CB 0.421 32.192 31.700 0.119 0.000 0.787 10 D N -0.925 119.531 120.400 0.093 0.000 2.277 10 D HA -0.043 4.600 4.640 0.005 0.000 0.209 10 D C 0.679 177.019 176.300 0.066 0.000 0.970 10 D CA 0.571 54.607 54.000 0.061 0.000 0.874 10 D CB -1.024 39.798 40.800 0.037 0.000 0.982 10 D HN 0.096 nan 8.370 nan 0.000 0.504 11 N N 0.635 119.395 118.700 0.100 0.000 2.725 11 N HA 0.226 4.968 4.740 0.005 0.000 0.248 11 N C -2.850 172.740 175.510 0.134 0.000 1.402 11 N CA -1.643 51.466 53.050 0.099 0.000 0.766 11 N CB 1.118 39.658 38.487 0.088 0.000 1.223 11 N HN -0.170 nan 8.380 nan 0.000 0.515 12 P HA 0.009 nan 4.420 nan 0.000 0.264 12 P C -0.795 176.516 177.300 0.019 0.000 1.193 12 P CA 0.093 63.230 63.100 0.061 0.000 0.763 12 P CB 0.690 32.419 31.700 0.049 0.000 0.810 13 Q N 1.959 121.734 119.800 -0.041 0.000 2.271 13 Q HA 0.006 4.349 4.340 0.005 0.000 0.273 13 Q C 1.420 177.389 176.000 -0.051 0.000 1.051 13 Q CA 0.224 55.987 55.803 -0.066 0.000 0.901 13 Q CB 0.337 28.985 28.738 -0.149 0.000 1.174 13 Q HN 0.356 nan 8.270 nan 0.000 0.385 14 Q N 3.045 122.827 119.800 -0.031 0.000 2.135 14 Q HA -0.236 4.107 4.340 0.005 0.000 0.204 14 Q C 1.678 177.654 176.000 -0.041 0.000 0.981 14 Q CA 1.789 57.577 55.803 -0.026 0.000 0.856 14 Q CB 0.057 28.785 28.738 -0.016 0.000 0.902 14 Q HN 0.650 nan 8.270 nan 0.000 0.425 15 R N -0.630 119.833 120.500 -0.062 0.000 2.091 15 R HA -0.127 4.216 4.340 0.005 0.000 0.238 15 R C 1.980 178.211 176.300 -0.116 0.000 1.136 15 R CA 1.551 57.602 56.100 -0.081 0.000 0.959 15 R CB -0.267 29.975 30.300 -0.097 0.000 0.856 15 R HN 0.365 nan 8.270 nan 0.000 0.437 16 L N 0.329 121.456 121.223 -0.161 0.000 2.179 16 L HA -0.112 4.231 4.340 0.005 0.000 0.208 16 L C 2.398 179.260 176.870 -0.014 0.000 1.096 16 L CA 0.365 55.064 54.840 -0.235 0.000 0.779 16 L CB -0.299 41.571 42.059 -0.315 0.000 0.922 16 L HN 0.229 nan 8.230 nan 0.000 0.443 17 I N 0.459 121.028 120.570 -0.003 0.000 2.179 17 I HA -0.259 3.914 4.170 0.005 0.000 0.242 17 I C 2.206 178.340 176.117 0.028 0.000 1.088 17 I CA 1.409 62.725 61.300 0.028 0.000 1.357 17 I CB -1.182 36.821 38.000 0.004 0.000 1.051 17 I HN 0.350 nan 8.210 nan 0.000 0.409 18 N N 0.907 119.611 118.700 0.007 0.000 2.120 18 N HA -0.193 4.550 4.740 0.005 0.000 0.188 18 N C 1.847 177.379 175.510 0.036 0.000 1.024 18 N CA 1.136 54.191 53.050 0.009 0.000 0.852 18 N CB -0.364 38.120 38.487 -0.006 0.000 1.003 18 N HN 0.478 nan 8.380 nan 0.000 0.424 19 Q N 0.168 120.003 119.800 0.059 0.000 2.124 19 Q HA 0.011 4.354 4.340 0.005 0.000 0.202 19 Q C 2.038 178.162 176.000 0.206 0.000 0.977 19 Q CA 1.410 57.293 55.803 0.133 0.000 0.850 19 Q CB -0.126 28.694 28.738 0.138 0.000 0.901 19 Q HN 0.405 nan 8.270 nan 0.000 0.429 20 A N 0.246 123.216 122.820 0.250 0.000 1.902 20 A HA -0.137 4.186 4.320 0.005 0.000 0.217 20 A C 2.294 179.890 177.584 0.020 0.000 1.181 20 A CA 1.302 53.417 52.037 0.131 0.000 0.623 20 A CB -0.662 18.407 19.000 0.115 0.000 0.818 20 A HN 0.218 nan 8.150 nan 0.000 0.443 21 V N 0.076 119.997 119.914 0.011 0.000 2.407 21 V HA -0.207 3.916 4.120 0.005 0.000 0.248 21 V C 2.589 178.676 176.094 -0.013 0.000 1.055 21 V CA 2.320 64.606 62.300 -0.024 0.000 1.049 21 V CB -0.620 31.187 31.823 -0.027 0.000 0.662 21 V HN 0.682 nan 8.190 nan 0.000 0.455 22 E N 0.491 120.698 120.200 0.011 0.000 2.106 22 E HA -0.161 4.192 4.350 0.005 0.000 0.192 22 E C 1.933 178.535 176.600 0.004 0.000 0.984 22 E CA 1.356 57.762 56.400 0.010 0.000 0.806 22 E CB -0.337 29.378 29.700 0.024 0.000 0.750 22 E HN 0.609 nan 8.360 nan 0.000 0.458 23 I N -0.605 119.969 120.570 0.006 0.000 2.252 23 I HA -0.239 3.934 4.170 0.005 0.000 0.245 23 I C 2.146 178.246 176.117 -0.028 0.000 1.102 23 I CA 0.668 61.960 61.300 -0.014 0.000 1.385 23 I CB -0.150 37.827 38.000 -0.037 0.000 1.064 23 I HN 0.021 nan 8.210 nan 0.000 0.414 24 V N 0.732 120.623 119.914 -0.038 0.000 2.343 24 V HA -0.265 3.857 4.120 0.005 0.000 0.247 24 V C 2.503 178.575 176.094 -0.036 0.000 1.051 24 V CA 1.813 64.084 62.300 -0.048 0.000 1.036 24 V CB -0.722 31.058 31.823 -0.072 0.000 0.654 24 V HN 0.362 nan 8.190 nan 0.000 0.451 25 R N 0.025 120.507 120.500 -0.029 0.000 2.152 25 R HA -0.110 4.233 4.340 0.005 0.000 0.232 25 R C 2.008 178.299 176.300 -0.016 0.000 1.117 25 R CA 1.044 57.130 56.100 -0.022 0.000 0.981 25 R CB -0.206 30.085 30.300 -0.016 0.000 0.870 25 R HN 0.478 nan 8.270 nan 0.000 0.451 26 K N -0.577 119.814 120.400 -0.014 0.000 2.505 26 K HA 0.083 4.406 4.320 0.005 0.000 0.192 26 K C 0.599 177.190 176.600 -0.014 0.000 1.025 26 K CA 0.530 56.810 56.287 -0.011 0.000 1.086 26 K CB 0.810 33.306 32.500 -0.006 0.000 0.840 26 K HN 0.364 nan 8.250 nan 0.000 0.514 27 G N 0.979 109.768 108.800 -0.019 0.000 2.131 27 G HA2 -0.205 3.758 3.960 0.005 0.000 0.223 27 G HA3 -0.205 3.758 3.960 0.005 0.000 0.223 27 G C 0.295 175.182 174.900 -0.020 0.000 0.990 27 G CA -0.309 44.779 45.100 -0.020 0.000 0.671 27 G HN 0.467 nan 8.290 nan 0.000 0.521 28 G N -1.145 107.641 108.800 -0.024 0.000 2.537 28 G HA2 0.626 4.589 3.960 0.005 0.000 0.273 28 G HA3 0.626 4.589 3.960 0.005 0.000 0.273 28 G C -0.133 174.751 174.900 -0.025 0.000 1.189 28 G CA -0.030 45.054 45.100 -0.027 0.000 0.881 28 G HN 0.917 nan 8.290 nan 0.000 0.535 29 V N 1.956 121.858 119.914 -0.021 0.000 2.398 29 V HA 0.501 4.624 4.120 0.005 0.000 0.286 29 V C 0.401 176.489 176.094 -0.011 0.000 1.026 29 V CA -0.446 61.851 62.300 -0.006 0.000 0.868 29 V CB 0.854 32.678 31.823 0.002 0.000 0.982 29 V HN 0.708 nan 8.190 nan 0.000 0.443 30 I N 2.829 123.409 120.570 0.015 0.000 3.002 30 I HA 0.842 5.015 4.170 0.005 0.000 0.310 30 I C -1.099 175.083 176.117 0.109 0.000 1.087 30 I CA -1.001 60.311 61.300 0.020 0.000 1.017 30 I CB 2.495 40.489 38.000 -0.010 0.000 1.226 30 I HN 0.242 nan 8.210 nan 0.000 0.443 31 V N 4.312 124.275 119.914 0.082 0.000 2.448 31 V HA 0.518 4.641 4.120 0.005 0.000 0.295 31 V C -0.981 175.243 176.094 0.217 0.000 1.025 31 V CA -0.340 62.022 62.300 0.102 0.000 0.859 31 V CB 1.200 33.010 31.823 -0.022 0.000 0.988 31 V HN 0.756 nan 8.190 nan 0.000 0.431 32 Y N 4.714 125.075 120.300 0.102 0.000 2.553 32 Y HA 0.869 5.422 4.550 0.004 0.000 0.347 32 Y C -3.076 172.870 175.900 0.078 0.000 1.019 32 Y CA -3.592 54.569 58.100 0.102 0.000 1.032 32 Y CB 1.813 40.282 38.460 0.015 0.000 1.284 32 Y HN 0.410 nan 8.280 nan 0.000 0.466 33 P HA 0.273 nan 4.420 nan 0.000 0.278 33 P C -0.575 176.549 177.300 -0.293 0.000 1.238 33 P CA 0.031 62.804 63.100 -0.545 0.000 0.794 33 P CB 2.065 33.463 31.700 -0.504 0.000 0.955 34 T N -2.209 112.124 114.554 -0.367 0.000 2.831 34 T HA 0.274 4.627 4.350 0.005 0.000 0.287 34 T C 1.051 175.643 174.700 -0.180 0.000 1.070 34 T CA -0.600 61.384 62.100 -0.193 0.000 1.010 34 T CB 0.928 69.682 68.868 -0.190 0.000 1.264 34 T HN 0.428 nan 8.240 nan 0.000 0.532 35 D N 0.242 120.577 120.400 -0.107 0.000 2.264 35 D HA -0.046 4.597 4.640 0.005 0.000 0.208 35 D C 0.519 176.754 176.300 -0.107 0.000 0.966 35 D CA 0.352 54.297 54.000 -0.091 0.000 0.864 35 D CB -0.066 40.700 40.800 -0.055 0.000 0.933 35 D HN 0.349 nan 8.370 nan 0.000 0.499 36 S N 0.393 116.018 115.700 -0.124 0.000 2.078 36 S HA 0.546 5.019 4.470 0.005 0.000 0.168 36 S C 0.303 174.829 174.600 -0.123 0.000 1.542 36 S CA -0.152 57.979 58.200 -0.114 0.000 1.223 36 S CB 0.910 64.041 63.200 -0.115 0.000 1.152 36 S HN 0.710 nan 8.310 nan 0.000 0.452 37 G N 1.286 109.996 108.800 -0.150 0.000 2.795 37 G HA2 -0.215 3.747 3.960 0.005 0.000 0.664 37 G HA3 -0.215 3.747 3.960 0.005 0.000 0.664 37 G C -0.851 173.893 174.900 -0.260 0.000 1.381 37 G CA -0.974 44.039 45.100 -0.144 0.000 0.853 37 G HN 0.374 nan 8.290 nan 0.000 0.545 38 Y N 0.162 120.370 120.300 -0.152 0.000 2.314 38 Y HA 0.522 5.074 4.550 0.004 0.000 0.334 38 Y C 1.151 176.891 175.900 -0.267 0.000 1.266 38 Y CA 1.134 59.104 58.100 -0.216 0.000 1.391 38 Y CB 1.392 39.745 38.460 -0.177 0.000 1.306 38 Y HN 1.181 nan 8.280 nan 0.000 0.558 39 A N 2.069 124.731 122.820 -0.263 0.000 2.566 39 A HA 0.763 5.086 4.320 0.005 0.000 0.292 39 A C -1.718 175.715 177.584 -0.251 0.000 1.112 39 A CA -0.848 50.985 52.037 -0.340 0.000 0.707 39 A CB 1.129 19.780 19.000 -0.581 0.000 1.302 39 A HN 0.684 nan 8.150 nan 0.000 0.409 40 L N 0.680 121.860 121.223 -0.072 0.000 2.322 40 L HA 0.743 5.086 4.340 0.005 0.000 0.279 40 L C 0.638 177.631 176.870 0.205 0.000 1.036 40 L CA -0.260 54.619 54.840 0.065 0.000 0.807 40 L CB 2.003 44.092 42.059 0.049 0.000 1.226 40 L HN 0.920 nan 8.230 nan 0.000 0.433 41 G N 0.732 109.692 108.800 0.267 0.000 2.696 41 G HA2 0.667 4.630 3.960 0.005 0.000 0.295 41 G HA3 0.667 4.630 3.960 0.005 0.000 0.295 41 G C -1.403 173.542 174.900 0.075 0.000 1.398 41 G CA -0.446 44.798 45.100 0.241 0.000 0.920 41 G HN 0.943 nan 8.290 nan 0.000 0.492 42 C N -0.006 119.305 119.300 0.017 0.000 3.295 42 C HA 0.869 5.332 4.460 0.005 0.000 0.341 42 C C -0.477 174.484 174.990 -0.049 0.000 1.418 42 C CA -1.300 57.705 59.018 -0.023 0.000 1.240 42 C CB 1.153 28.883 27.740 -0.018 0.000 1.562 42 C HN 1.178 nan 8.230 nan 0.000 0.457 43 K N 1.106 121.475 120.400 -0.053 0.000 2.237 43 K HA 0.485 4.808 4.320 0.005 0.000 0.270 43 K C 1.104 177.666 176.600 -0.064 0.000 1.015 43 K CA -0.020 56.233 56.287 -0.057 0.000 0.949 43 K CB 0.919 33.392 32.500 -0.045 0.000 0.976 43 K HN 0.913 nan 8.250 nan 0.000 0.472 44 I N -1.829 118.702 120.570 -0.065 0.000 2.614 44 I HA -0.154 4.018 4.170 0.005 0.000 0.258 44 I C 0.648 176.732 176.117 -0.056 0.000 1.189 44 I CA 0.844 62.101 61.300 -0.071 0.000 1.462 44 I CB -0.218 37.756 38.000 -0.044 0.000 1.092 44 I HN 0.591 nan 8.210 nan 0.000 0.442 45 E N 0.973 121.150 120.200 -0.037 0.000 2.435 45 E HA 0.017 4.369 4.350 0.005 0.000 0.195 45 E C 0.312 176.892 176.600 -0.033 0.000 1.029 45 E CA 0.317 56.700 56.400 -0.027 0.000 0.865 45 E CB -0.073 29.618 29.700 -0.014 0.000 0.833 45 E HN 0.418 nan 8.360 nan 0.000 0.510 46 D N 0.764 121.138 120.400 -0.043 0.000 2.396 46 D HA 0.031 4.674 4.640 0.005 0.000 0.225 46 D C 0.613 176.885 176.300 -0.047 0.000 1.121 46 D CA -0.076 53.901 54.000 -0.037 0.000 0.853 46 D CB 0.851 41.632 40.800 -0.032 0.000 1.043 46 D HN -0.044 nan 8.370 nan 0.000 0.500 47 K N 3.633 124.011 120.400 -0.037 0.000 2.097 47 K HA -0.111 4.211 4.320 0.005 0.000 0.205 47 K C 1.231 177.818 176.600 -0.021 0.000 1.050 47 K CA 0.779 57.045 56.287 -0.035 0.000 0.938 47 K CB 0.268 32.757 32.500 -0.020 0.000 0.718 47 K HN 0.297 nan 8.250 nan 0.000 0.442 48 N N 1.040 119.731 118.700 -0.014 0.000 2.120 48 N HA -0.101 4.641 4.740 0.005 0.000 0.188 48 N C 0.829 176.336 175.510 -0.004 0.000 1.024 48 N CA 1.034 54.081 53.050 -0.005 0.000 0.852 48 N CB -0.405 38.080 38.487 -0.005 0.000 1.003 48 N HN 0.259 nan 8.380 nan 0.000 0.424 52 R N 0.826 121.349 120.500 0.039 0.000 2.081 52 R HA 0.082 4.425 4.340 0.005 0.000 0.235 52 R C 2.209 178.533 176.300 0.041 0.000 1.131 52 R CA 1.821 57.939 56.100 0.030 0.000 0.960 52 R CB -0.289 30.021 30.300 0.016 0.000 0.856 52 R HN 0.258 nan 8.270 nan 0.000 0.436 53 I N 0.058 120.666 120.570 0.063 0.000 2.252 53 I HA -0.325 3.848 4.170 0.005 0.000 0.245 53 I C 2.346 178.518 176.117 0.092 0.000 1.102 53 I CA 0.918 62.267 61.300 0.082 0.000 1.385 53 I CB -0.310 37.761 38.000 0.118 0.000 1.064 53 I HN 0.285 nan 8.210 nan 0.000 0.414 54 C N 0.715 120.099 119.300 0.139 0.000 2.398 54 C HA -0.186 4.277 4.460 0.005 0.000 0.276 54 C C 2.903 177.906 174.990 0.020 0.000 1.222 54 C CA 0.998 60.073 59.018 0.095 0.000 1.746 54 C CB -1.333 26.489 27.740 0.137 0.000 2.039 54 C HN 0.436 nan 8.230 nan 0.000 0.470 55 R N 0.343 120.859 120.500 0.026 0.000 2.075 55 R HA -0.001 4.342 4.340 0.005 0.000 0.232 55 R C 2.035 178.330 176.300 -0.008 0.000 1.126 55 R CA 1.256 57.359 56.100 0.004 0.000 0.963 55 R CB -0.316 29.989 30.300 0.009 0.000 0.858 55 R HN 0.547 nan 8.270 nan 0.000 0.435 56 I N 0.281 120.850 120.570 -0.002 0.000 2.252 56 I HA -0.212 3.961 4.170 0.005 0.000 0.245 56 I C 2.504 178.605 176.117 -0.027 0.000 1.102 56 I CA 1.022 62.315 61.300 -0.012 0.000 1.385 56 I CB -0.099 37.898 38.000 -0.005 0.000 1.064 56 I HN 0.025 nan 8.210 nan 0.000 0.414 57 R N 1.549 122.030 120.500 -0.032 0.000 2.193 57 R HA -0.035 4.308 4.340 0.005 0.000 0.213 57 R C 0.685 176.924 176.300 -0.101 0.000 1.055 57 R CA 0.647 56.705 56.100 -0.070 0.000 0.995 57 R CB -0.293 29.959 30.300 -0.080 0.000 0.893 57 R HN 0.293 nan 8.270 nan 0.000 0.459 58 Q N -0.173 119.581 119.800 -0.078 0.000 2.468 58 Q HA -0.193 4.150 4.340 0.005 0.000 0.289 58 Q C -0.976 174.946 176.000 -0.131 0.000 1.299 58 Q CA 0.496 56.249 55.803 -0.082 0.000 0.838 58 Q CB -1.851 26.844 28.738 -0.071 0.000 1.195 58 Q HN 0.220 nan 8.270 nan 0.000 0.456 59 L N 1.451 122.574 121.223 -0.166 0.000 2.737 59 L HA -0.003 4.340 4.340 0.005 0.000 0.275 59 L C -1.549 175.217 176.870 -0.174 0.000 1.179 59 L CA 0.098 54.785 54.840 -0.256 0.000 0.970 59 L CB 0.284 42.162 42.059 -0.303 0.000 1.268 59 L HN 0.027 nan 8.230 nan 0.000 0.485 60 P HA 0.095 nan 4.420 nan 0.000 0.282 60 P C -1.069 176.223 177.300 -0.013 0.000 1.286 60 P CA -0.476 62.590 63.100 -0.057 0.000 0.777 60 P CB 0.380 32.069 31.700 -0.019 0.000 1.184 61 D N -0.339 120.061 120.400 -0.001 0.000 2.425 61 D HA 0.254 4.896 4.640 0.005 0.000 0.247 61 D C 1.476 177.782 176.300 0.010 0.000 1.147 61 D CA 1.115 55.115 54.000 0.000 0.000 0.879 61 D CB 0.010 40.809 40.800 -0.002 0.000 1.179 61 D HN 0.671 nan 8.370 nan 0.000 0.456 62 G N 1.671 110.470 108.800 -0.001 0.000 2.175 62 G HA2 -0.292 3.671 3.960 0.005 0.000 0.265 62 G HA3 -0.292 3.671 3.960 0.005 0.000 0.265 62 G C 0.428 175.311 174.900 -0.028 0.000 0.979 62 G CA 0.414 45.507 45.100 -0.012 0.000 0.663 62 G HN 0.736 nan 8.290 nan 0.000 0.533 63 H N 1.426 120.435 119.070 -0.102 0.000 2.722 63 H HA 0.268 4.826 4.556 0.004 0.000 0.328 63 H C 0.538 175.758 175.328 -0.180 0.000 1.067 63 H CA -0.210 55.762 56.048 -0.127 0.000 1.447 63 H CB 0.365 30.040 29.762 -0.145 0.000 1.469 63 H HN 0.278 nan 8.280 nan 0.000 0.544 64 N N 3.804 122.431 118.700 -0.123 0.000 2.503 64 N HA -0.014 4.729 4.740 0.005 0.000 0.267 64 N C 0.065 175.600 175.510 0.042 0.000 1.214 64 N CA 0.046 53.080 53.050 -0.026 0.000 0.959 64 N CB 0.691 39.159 38.487 -0.031 0.000 1.142 64 N HN 0.306 nan 8.380 nan 0.000 0.455 65 F N 0.137 120.147 119.950 0.100 0.000 2.352 65 F HA 0.251 4.780 4.527 0.004 0.000 0.304 65 F C 1.240 177.080 175.800 0.067 0.000 1.215 65 F CA 0.099 58.149 58.000 0.083 0.000 1.121 65 F CB 0.682 39.715 39.000 0.056 0.000 1.329 65 F HN 0.154 nan 8.300 nan 0.000 0.528 66 T N 1.991 116.726 114.554 0.302 0.000 2.886 66 T HA 0.598 4.951 4.350 0.005 0.000 0.292 66 T C -0.497 174.274 174.700 0.117 0.000 1.012 66 T CA -0.614 61.584 62.100 0.163 0.000 0.982 66 T CB 1.346 70.284 68.868 0.117 0.000 1.018 66 T HN 0.262 nan 8.240 nan 0.000 0.451 70 R N 1.639 122.139 120.500 -0.001 0.000 2.073 70 R HA 0.018 4.360 4.340 0.005 0.000 0.234 70 R C 0.334 176.658 176.300 0.040 0.000 1.134 70 R CA 2.849 58.960 56.100 0.017 0.000 0.952 70 R CB -0.055 30.253 30.300 0.013 0.000 0.850 70 R HN 0.945 nan 8.270 nan 0.000 0.433 71 D N -3.744 116.688 120.400 0.053 0.000 2.779 71 D HA 0.024 4.667 4.640 0.005 0.000 0.331 71 D C 0.203 176.553 176.300 0.083 0.000 1.331 71 D CA -0.591 53.449 54.000 0.067 0.000 0.866 71 D CB -0.200 40.636 40.800 0.060 0.000 1.409 71 D HN -0.080 nan 8.370 nan 0.000 0.486 72 L N 0.415 121.690 121.223 0.086 0.000 2.083 72 L HA -0.047 4.296 4.340 0.005 0.000 0.209 72 L C 2.050 178.993 176.870 0.123 0.000 1.083 72 L CA 2.415 57.315 54.840 0.100 0.000 0.752 72 L CB -0.878 41.230 42.059 0.080 0.000 0.899 72 L HN 0.585 nan 8.230 nan 0.000 0.433 73 S N -0.815 114.952 115.700 0.111 0.000 2.359 73 S HA -0.288 4.185 4.470 0.005 0.000 0.224 73 S C 2.089 176.753 174.600 0.107 0.000 1.035 73 S CA 1.697 59.959 58.200 0.104 0.000 1.018 73 S CB -0.368 62.881 63.200 0.082 0.000 0.876 73 S HN 0.665 nan 8.310 nan 0.000 0.448 74 E N 0.237 120.503 120.200 0.110 0.000 2.106 74 E HA -0.123 4.229 4.350 0.005 0.000 0.192 74 E C 2.196 178.913 176.600 0.195 0.000 0.984 74 E CA 1.130 57.620 56.400 0.151 0.000 0.806 74 E CB -0.338 29.418 29.700 0.092 0.000 0.750 74 E HN 0.624 nan 8.360 nan 0.000 0.458 75 L N 0.441 121.746 121.223 0.137 0.000 2.042 75 L HA -0.162 4.181 4.340 0.005 0.000 0.210 75 L C 2.075 179.030 176.870 0.142 0.000 1.076 75 L CA 1.615 56.538 54.840 0.140 0.000 0.749 75 L CB -0.143 41.993 42.059 0.127 0.000 0.893 75 L HN 0.069 nan 8.230 nan 0.000 0.432 76 S N -1.164 114.609 115.700 0.122 0.000 2.555 76 S HA -0.086 4.387 4.470 0.005 0.000 0.230 76 S C 1.602 176.219 174.600 0.029 0.000 0.978 76 S CA 1.205 59.456 58.200 0.084 0.000 0.934 76 S CB -0.149 63.108 63.200 0.096 0.000 0.766 76 S HN 0.560 nan 8.310 nan 0.000 0.533 77 T N 0.145 114.736 114.554 0.061 0.000 3.031 77 T HA 0.098 4.451 4.350 0.005 0.000 0.254 77 T C 0.889 175.457 174.700 -0.221 0.000 1.060 77 T CA 0.653 62.719 62.100 -0.056 0.000 1.135 77 T CB -0.169 68.702 68.868 0.005 0.000 0.896 77 T HN 0.436 nan 8.240 nan 0.000 0.472 78 Y N 2.128 122.375 120.300 -0.090 0.000 2.457 78 Y HA 0.347 4.899 4.550 0.004 0.000 0.263 78 Y C 1.205 177.003 175.900 -0.170 0.000 1.164 78 Y CA -0.658 57.373 58.100 -0.115 0.000 1.274 78 Y CB 0.347 38.774 38.460 -0.054 0.000 1.097 78 Y HN 0.141 nan 8.280 nan 0.000 0.523 79 S N -1.700 113.954 115.700 -0.076 0.000 2.588 79 S HA 0.546 5.019 4.470 0.005 0.000 0.275 79 S C -1.080 173.406 174.600 -0.190 0.000 1.130 79 S CA -0.875 57.246 58.200 -0.132 0.000 0.855 79 S CB 1.025 64.250 63.200 0.042 0.000 1.116 79 S HN -0.060 nan 8.310 nan 0.000 0.472 80 F N 1.420 121.399 119.950 0.049 0.000 2.421 80 F HA 0.493 5.021 4.527 0.003 0.000 0.358 80 F C -0.031 175.791 175.800 0.036 0.000 1.115 80 F CA -0.670 57.349 58.000 0.030 0.000 1.160 80 F CB 1.044 40.057 39.000 0.021 0.000 1.123 80 F HN 0.353 nan 8.300 nan 0.000 0.508 81 V N 4.314 124.348 119.914 0.200 0.000 2.378 81 V HA 0.287 4.410 4.120 0.005 0.000 0.288 81 V C -0.330 175.831 176.094 0.111 0.000 1.016 81 V CA -0.885 61.500 62.300 0.141 0.000 0.840 81 V CB 1.253 33.158 31.823 0.136 0.000 0.994 81 V HN 0.683 nan 8.190 nan 0.000 0.431 82 D N 3.088 123.546 120.400 0.098 0.000 2.529 82 D HA 0.171 4.814 4.640 0.005 0.000 0.273 82 D C 1.029 177.379 176.300 0.083 0.000 1.197 82 D CA -0.775 53.263 54.000 0.063 0.000 1.070 82 D CB 0.502 41.328 40.800 0.044 0.000 1.134 82 D HN 0.228 nan 8.370 nan 0.000 0.590 83 N N -0.907 117.828 118.700 0.058 0.000 2.036 83 N HA -0.196 4.547 4.740 0.005 0.000 0.195 83 N C 1.621 177.196 175.510 0.107 0.000 1.037 83 N CA 1.968 55.071 53.050 0.088 0.000 0.855 83 N CB -0.334 38.182 38.487 0.047 0.000 1.033 83 N HN 0.278 nan 8.380 nan 0.000 0.423 84 V N 0.583 120.535 119.914 0.063 0.000 2.255 84 V HA -0.246 3.877 4.120 0.005 0.000 0.247 84 V C 2.394 178.507 176.094 0.032 0.000 1.051 84 V CA 2.044 64.368 62.300 0.040 0.000 1.018 84 V CB -1.250 30.592 31.823 0.032 0.000 0.641 84 V HN 0.537 nan 8.190 nan 0.000 0.445 85 A N -0.713 122.134 122.820 0.045 0.000 1.902 85 A HA -0.232 4.091 4.320 0.005 0.000 0.217 85 A C 2.113 179.686 177.584 -0.019 0.000 1.181 85 A CA 2.007 54.045 52.037 0.002 0.000 0.623 85 A CB -0.723 18.292 19.000 0.025 0.000 0.818 85 A HN 0.514 nan 8.150 nan 0.000 0.443 86 F N 0.881 120.787 119.950 -0.073 0.000 2.069 86 F HA -0.187 4.343 4.527 0.004 0.000 0.298 86 F C 2.442 178.190 175.800 -0.086 0.000 1.113 86 F CA 2.011 59.967 58.000 -0.074 0.000 1.214 86 F CB -0.307 38.670 39.000 -0.039 0.000 0.978 86 F HN 0.121 nan 8.300 nan 0.000 0.474 87 R N 0.186 120.635 120.500 -0.086 0.000 2.091 87 R HA -0.086 4.257 4.340 0.005 0.000 0.238 87 R C 1.166 177.313 176.300 -0.254 0.000 1.136 87 R CA 0.832 56.820 56.100 -0.187 0.000 0.959 87 R CB -0.762 29.512 30.300 -0.043 0.000 0.856 87 R HN 0.301 nan 8.270 nan 0.000 0.437 91 N N 1.102 119.681 118.700 -0.202 0.000 2.230 91 N HA 0.144 4.887 4.740 0.005 0.000 0.202 91 N C -0.495 174.984 175.510 -0.051 0.000 1.119 91 N CA 0.114 53.092 53.050 -0.120 0.000 0.851 91 N CB 0.486 38.888 38.487 -0.141 0.000 0.990 91 N HN 0.262 nan 8.380 nan 0.000 0.497 92 N N 0.559 119.249 118.700 -0.015 0.000 2.628 92 N HA 0.075 4.818 4.740 0.005 0.000 0.299 92 N C -0.837 174.840 175.510 0.277 0.000 1.834 92 N CA 0.084 53.216 53.050 0.137 0.000 0.871 92 N CB 1.361 39.890 38.487 0.070 0.000 1.377 92 N HN 0.073 nan 8.380 nan 0.000 0.493 93 T N -1.542 113.124 114.554 0.187 0.000 2.900 93 T HA 0.619 4.972 4.350 0.005 0.000 0.303 93 T C -2.787 171.992 174.700 0.132 0.000 1.142 93 T CA -1.021 61.201 62.100 0.203 0.000 1.007 93 T CB 2.751 71.707 68.868 0.147 0.000 1.156 93 T HN -0.117 nan 8.240 nan 0.000 0.490 94 P HA 0.767 nan 4.420 nan 0.000 0.284 94 P C 0.441 177.825 177.300 0.139 0.000 1.287 94 P CA -0.234 62.949 63.100 0.138 0.000 0.824 94 P CB 0.643 32.399 31.700 0.092 0.000 1.180 95 G N 0.911 109.780 108.800 0.115 0.000 2.814 95 G HA2 -0.216 3.747 3.960 0.005 0.000 0.677 95 G HA3 -0.216 3.747 3.960 0.005 0.000 0.677 95 G C 0.215 175.124 174.900 0.015 0.000 1.429 95 G CA 0.010 45.141 45.100 0.051 0.000 0.868 95 G HN 0.710 nan 8.290 nan 0.000 0.553 96 N N -2.332 116.295 118.700 -0.121 0.000 2.895 96 N HA -0.233 4.510 4.740 0.005 0.000 0.237 96 N C 0.131 175.313 175.510 -0.547 0.000 0.934 96 N CA 2.628 55.475 53.050 -0.339 0.000 0.984 96 N CB -1.245 36.965 38.487 -0.463 0.000 1.089 96 N HN 0.937 nan 8.380 nan 0.000 0.604 97 Y N -0.592 119.575 120.300 -0.220 0.000 2.545 97 Y HA 0.583 5.136 4.550 0.004 0.000 0.348 97 Y C 0.231 175.766 175.900 -0.608 0.000 1.002 97 Y CA -0.621 57.178 58.100 -0.501 0.000 1.039 97 Y CB 1.987 39.946 38.460 -0.835 0.000 1.271 97 Y HN -0.267 nan 8.280 nan 0.000 0.467 98 T N 3.178 117.440 114.554 -0.487 0.000 2.841 98 T HA 0.545 4.898 4.350 0.005 0.000 0.285 98 T C -1.401 173.003 174.700 -0.493 0.000 0.991 98 T CA -0.621 61.261 62.100 -0.364 0.000 0.966 98 T CB 0.149 68.919 68.868 -0.163 0.000 0.962 98 T HN 0.221 nan 8.240 nan 0.000 0.438 99 F N 3.377 123.326 119.950 -0.002 0.000 2.426 99 F HA 0.508 5.038 4.527 0.004 0.000 0.348 99 F C 0.215 176.008 175.800 -0.012 0.000 1.124 99 F CA -1.530 56.447 58.000 -0.039 0.000 1.008 99 F CB 0.857 39.839 39.000 -0.030 0.000 1.139 99 F HN 0.281 nan 8.300 nan 0.000 0.452 100 I N 5.539 126.191 120.570 0.137 0.000 2.352 100 I HA 0.355 4.528 4.170 0.005 0.000 0.290 100 I C -0.086 176.096 176.117 0.109 0.000 1.036 100 I CA -0.280 61.072 61.300 0.087 0.000 1.336 100 I CB 0.146 38.160 38.000 0.025 0.000 1.407 100 I HN 0.525 nan 8.210 nan 0.000 0.497 101 L N 5.490 126.782 121.223 0.115 0.000 2.403 101 L HA 0.481 4.824 4.340 0.005 0.000 0.253 101 L C 0.067 177.017 176.870 0.132 0.000 1.045 101 L CA -1.069 53.846 54.840 0.124 0.000 0.845 101 L CB 2.111 44.249 42.059 0.132 0.000 1.447 101 L HN 0.378 nan 8.230 nan 0.000 0.411 102 K N 0.491 120.997 120.400 0.176 0.000 2.322 102 K HA 0.398 4.721 4.320 0.005 0.000 0.283 102 K C 0.056 176.775 176.600 0.198 0.000 1.042 102 K CA -0.310 56.111 56.287 0.223 0.000 0.958 102 K CB 1.056 33.746 32.500 0.316 0.000 0.984 102 K HN 0.745 nan 8.250 nan 0.000 0.473 103 G N 1.613 110.492 108.800 0.131 0.000 2.444 103 G HA2 0.169 4.132 3.960 0.005 0.000 0.268 103 G HA3 0.169 4.132 3.960 0.005 0.000 0.268 103 G C 0.246 175.069 174.900 -0.129 0.000 1.203 103 G CA -0.471 44.637 45.100 0.013 0.000 0.835 103 G HN 0.621 nan 8.290 nan 0.000 0.543 104 T N -0.593 113.725 114.554 -0.394 0.000 2.814 104 T HA 0.295 4.648 4.350 0.005 0.000 0.284 104 T C 1.231 175.814 174.700 -0.194 0.000 0.998 104 T CA -0.655 61.096 62.100 -0.582 0.000 0.935 104 T CB 1.049 69.469 68.868 -0.745 0.000 1.167 104 T HN 0.252 nan 8.240 nan 0.000 0.545 105 K N 0.434 120.757 120.400 -0.129 0.000 2.515 105 K HA 0.007 4.330 4.320 0.005 0.000 0.196 105 K C 1.910 178.451 176.600 -0.099 0.000 1.038 105 K CA 0.529 56.782 56.287 -0.056 0.000 0.967 105 K CB -0.186 32.303 32.500 -0.017 0.000 0.780 105 K HN 0.608 nan 8.250 nan 0.000 0.483 106 E N 0.626 120.706 120.200 -0.200 0.000 2.268 106 E HA -0.050 4.303 4.350 0.005 0.000 0.195 106 E C 0.274 176.837 176.600 -0.062 0.000 0.995 106 E CA 0.383 56.625 56.400 -0.264 0.000 0.836 106 E CB 0.194 29.445 29.700 -0.748 0.000 0.763 106 E HN -0.036 nan 8.360 nan 0.000 0.491 107 V N 3.233 123.142 119.914 -0.008 0.000 2.407 107 V HA 0.173 4.296 4.120 0.005 0.000 0.278 107 V C -2.221 173.893 176.094 0.032 0.000 1.037 107 V CA -1.850 60.492 62.300 0.069 0.000 0.900 107 V CB 1.013 32.887 31.823 0.085 0.000 0.983 107 V HN -0.061 nan 8.190 nan 0.000 0.459 108 P HA 0.109 nan 4.420 nan 0.000 0.265 108 P C 0.878 178.188 177.300 0.016 0.000 1.193 108 P CA -0.009 63.095 63.100 0.007 0.000 0.765 108 P CB 0.549 32.240 31.700 -0.015 0.000 0.823 109 R N 4.392 124.907 120.500 0.024 0.000 2.119 109 R HA -0.241 4.102 4.340 0.005 0.000 0.246 109 R C 2.009 178.339 176.300 0.049 0.000 1.146 109 R CA 1.907 58.031 56.100 0.040 0.000 0.962 109 R CB -0.152 30.170 30.300 0.037 0.000 0.863 109 R HN 0.474 nan 8.270 nan 0.000 0.442 110 R N 0.214 120.733 120.500 0.032 0.000 2.200 110 R HA -0.117 4.226 4.340 0.005 0.000 0.234 110 R C 1.770 178.110 176.300 0.065 0.000 1.127 110 R CA 1.363 57.490 56.100 0.045 0.000 0.989 110 R CB -0.442 29.866 30.300 0.013 0.000 0.869 110 R HN 0.322 nan 8.270 nan 0.000 0.459 111 L N 0.965 122.195 121.223 0.012 0.000 2.567 111 L HA 0.238 4.581 4.340 0.005 0.000 0.225 111 L C 0.653 177.657 176.870 0.223 0.000 1.119 111 L CA -0.105 54.733 54.840 -0.005 0.000 0.871 111 L CB -0.002 41.966 42.059 -0.151 0.000 1.036 111 L HN 0.090 nan 8.230 nan 0.000 0.459 112 L N 0.256 121.576 121.223 0.162 0.000 2.334 112 L HA 0.232 4.575 4.340 0.005 0.000 0.277 112 L C 0.602 177.564 176.870 0.154 0.000 1.075 112 L CA -0.536 54.398 54.840 0.156 0.000 0.804 112 L CB 0.735 42.861 42.059 0.111 0.000 1.174 112 L HN 0.044 nan 8.230 nan 0.000 0.438 113 Q N 2.859 122.735 119.800 0.126 0.000 2.263 113 Q HA -0.073 4.270 4.340 0.005 0.000 0.289 113 Q C 1.063 177.107 176.000 0.072 0.000 1.061 113 Q CA 0.365 56.219 55.803 0.085 0.000 0.927 113 Q CB 0.998 29.767 28.738 0.051 0.000 1.154 113 Q HN 0.792 nan 8.270 nan 0.000 0.378 114 E N 3.875 124.113 120.200 0.064 0.000 2.136 114 E HA -0.318 4.035 4.350 0.005 0.000 0.208 114 E C 1.152 177.778 176.600 0.043 0.000 1.035 114 E CA 1.916 58.348 56.400 0.053 0.000 0.838 114 E CB -0.102 29.624 29.700 0.043 0.000 0.748 114 E HN 0.576 nan 8.360 nan 0.000 0.459 115 K N 0.356 120.777 120.400 0.034 0.000 2.141 115 K HA 0.057 4.380 4.320 0.005 0.000 0.202 115 K C 2.317 178.936 176.600 0.031 0.000 1.045 115 K CA 0.306 56.610 56.287 0.028 0.000 0.971 115 K CB 0.260 32.771 32.500 0.019 0.000 0.795 115 K HN -0.002 nan 8.250 nan 0.000 0.459 116 R N 0.461 120.981 120.500 0.033 0.000 2.276 116 R HA 0.086 4.428 4.340 0.005 0.000 0.196 116 R C -0.116 176.218 176.300 0.056 0.000 0.961 116 R CA 0.178 56.300 56.100 0.037 0.000 1.024 116 R CB 0.346 30.664 30.300 0.029 0.000 0.940 116 R HN 0.024 nan 8.270 nan 0.000 0.480 117 K N 0.770 121.209 120.400 0.066 0.000 3.129 117 K HA -0.138 4.185 4.320 0.005 0.000 0.273 117 K C -0.030 176.633 176.600 0.104 0.000 1.123 117 K CA 1.519 57.859 56.287 0.088 0.000 0.800 117 K CB -2.469 30.087 32.500 0.093 0.000 1.238 117 K HN 0.537 nan 8.250 nan 0.000 0.492 118 T N -1.948 112.660 114.554 0.091 0.000 2.923 118 T HA 0.854 5.207 4.350 0.005 0.000 0.281 118 T C 0.464 175.227 174.700 0.104 0.000 0.995 118 T CA -0.886 61.271 62.100 0.094 0.000 0.985 118 T CB 2.570 71.478 68.868 0.067 0.000 1.114 118 T HN 0.300 nan 8.240 nan 0.000 0.548 119 I N -0.721 119.912 120.570 0.105 0.000 2.828 119 I HA 0.585 4.758 4.170 0.005 0.000 0.295 119 I C 0.118 176.298 176.117 0.106 0.000 1.459 119 I CA -0.757 60.617 61.300 0.125 0.000 1.015 119 I CB 1.645 39.732 38.000 0.145 0.000 1.345 119 I HN 0.987 nan 8.210 nan 0.000 0.449 123 V N 6.539 126.522 119.914 0.114 0.000 2.328 123 V HA 0.451 4.574 4.120 0.005 0.000 0.278 123 V C -1.815 174.328 176.094 0.082 0.000 1.021 123 V CA -1.505 60.856 62.300 0.103 0.000 0.838 123 V CB 1.324 33.226 31.823 0.131 0.000 0.999 123 V HN 0.644 nan 8.190 nan 0.000 0.447 124 P HA 0.202 nan 4.420 nan 0.000 0.277 124 P C 0.419 177.747 177.300 0.046 0.000 1.240 124 P CA -0.279 62.849 63.100 0.048 0.000 0.798 124 P CB 1.612 33.352 31.700 0.066 0.000 0.979 125 S N -0.024 115.694 115.700 0.030 0.000 2.512 125 S HA 0.024 4.496 4.470 0.005 0.000 0.216 125 S C 0.773 175.387 174.600 0.022 0.000 1.006 125 S CA -0.486 57.732 58.200 0.031 0.000 0.915 125 S CB -0.642 62.575 63.200 0.028 0.000 0.824 125 S HN 0.575 nan 8.310 nan 0.000 0.497 126 N N 2.270 120.979 118.700 0.014 0.000 2.530 126 N HA 0.256 4.999 4.740 0.005 0.000 0.277 126 N C -2.433 173.093 175.510 0.027 0.000 1.168 126 N CA -1.393 51.664 53.050 0.012 0.000 0.979 126 N CB 0.658 39.139 38.487 -0.010 0.000 1.141 126 N HN -0.098 nan 8.380 nan 0.000 0.459 127 P HA -0.081 nan 4.420 nan 0.000 0.216 127 P C 1.521 178.845 177.300 0.040 0.000 1.153 127 P CA 1.213 64.335 63.100 0.036 0.000 0.858 127 P CB 0.236 31.961 31.700 0.041 0.000 0.789 128 I N -0.874 119.725 120.570 0.048 0.000 2.179 128 I HA -0.262 3.911 4.170 0.005 0.000 0.242 128 I C 2.320 178.470 176.117 0.056 0.000 1.088 128 I CA 1.572 62.906 61.300 0.057 0.000 1.357 128 I CB -0.810 37.235 38.000 0.074 0.000 1.051 128 I HN -0.083 nan 8.210 nan 0.000 0.409 129 A N -0.079 122.792 122.820 0.086 0.000 1.902 129 A HA -0.223 4.100 4.320 0.005 0.000 0.217 129 A C 2.279 179.882 177.584 0.032 0.000 1.181 129 A CA 1.326 53.428 52.037 0.108 0.000 0.623 129 A CB -0.485 18.629 19.000 0.189 0.000 0.818 129 A HN 0.383 nan 8.150 nan 0.000 0.443 130 Q N -0.553 119.267 119.800 0.033 0.000 2.124 130 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 130 Q C 2.440 178.442 176.000 0.003 0.000 0.977 130 Q CA 1.614 57.428 55.803 0.019 0.000 0.850 130 Q CB -0.637 28.117 28.738 0.025 0.000 0.901 130 Q HN 0.660 nan 8.270 nan 0.000 0.429 131 A N 0.675 123.498 122.820 0.005 0.000 1.902 131 A HA -0.129 4.194 4.320 0.005 0.000 0.217 131 A C 2.258 179.827 177.584 -0.024 0.000 1.181 131 A CA 0.979 53.015 52.037 -0.002 0.000 0.623 131 A CB -0.676 18.329 19.000 0.008 0.000 0.818 131 A HN 0.311 nan 8.150 nan 0.000 0.443 132 L N -0.650 120.544 121.223 -0.048 0.000 2.017 132 L HA -0.194 4.149 4.340 0.005 0.000 0.208 132 L C 2.578 179.388 176.870 -0.100 0.000 1.073 132 L CA 1.188 55.969 54.840 -0.098 0.000 0.745 132 L CB -0.554 41.383 42.059 -0.202 0.000 0.894 132 L HN 0.379 nan 8.230 nan 0.000 0.432 133 L N -0.574 120.596 121.223 -0.088 0.000 2.056 133 L HA -0.214 4.129 4.340 0.005 0.000 0.207 133 L C 2.614 179.458 176.870 -0.044 0.000 1.078 133 L CA 1.250 56.046 54.840 -0.073 0.000 0.749 133 L CB -0.525 41.503 42.059 -0.051 0.000 0.901 133 L HN 0.338 nan 8.230 nan 0.000 0.433 134 E N 0.491 120.675 120.200 -0.027 0.000 2.077 134 E HA -0.254 4.099 4.350 0.005 0.000 0.193 134 E C 2.195 178.785 176.600 -0.017 0.000 0.989 134 E CA 1.305 57.697 56.400 -0.014 0.000 0.800 134 E CB 0.030 29.727 29.700 -0.005 0.000 0.746 134 E HN 0.467 nan 8.360 nan 0.000 0.452 135 A N 0.758 123.563 122.820 -0.024 0.000 1.929 135 A HA -0.111 4.212 4.320 0.005 0.000 0.216 135 A C 2.069 179.636 177.584 -0.027 0.000 1.176 135 A CA 0.921 52.945 52.037 -0.022 0.000 0.628 135 A CB -0.466 18.521 19.000 -0.022 0.000 0.816 135 A HN 0.361 nan 8.150 nan 0.000 0.444 136 L N -0.826 120.371 121.223 -0.043 0.000 2.056 136 L HA 0.139 4.482 4.340 0.005 0.000 0.207 136 L C 1.819 178.670 176.870 -0.031 0.000 1.078 136 L CA 2.331 57.143 54.840 -0.047 0.000 0.749 136 L CB -0.558 41.455 42.059 -0.076 0.000 0.901 136 L HN 0.777 nan 8.230 nan 0.000 0.433 137 G N -1.160 107.625 108.800 -0.026 0.000 2.195 137 G HA2 -0.270 3.693 3.960 0.005 0.000 0.246 137 G HA3 -0.270 3.693 3.960 0.005 0.000 0.246 137 G C 0.212 175.112 174.900 -0.000 0.000 0.984 137 G CA 0.466 45.561 45.100 -0.007 0.000 0.633 137 G HN 0.665 nan 8.290 nan 0.000 0.525 138 E N -0.978 119.204 120.200 -0.030 0.000 2.447 138 E HA 0.664 5.017 4.350 0.005 0.000 0.279 138 E C -3.198 173.311 176.600 -0.152 0.000 1.053 138 E CA -2.154 54.213 56.400 -0.055 0.000 0.840 138 E CB 0.917 30.617 29.700 0.001 0.000 1.409 138 E HN 0.084 nan 8.360 nan 0.000 0.461 142 S N 1.268 117.033 115.700 0.108 0.000 2.705 142 S HA 1.010 5.483 4.470 0.005 0.000 0.280 142 S C -0.986 173.715 174.600 0.168 0.000 1.174 142 S CA -0.177 58.117 58.200 0.155 0.000 0.823 142 S CB 2.192 65.505 63.200 0.189 0.000 1.162 142 S HN 1.009 nan 8.310 nan 0.000 0.487 143 T N -1.687 112.931 114.554 0.106 0.000 2.885 143 T HA 0.638 4.990 4.350 0.005 0.000 0.322 143 T C -0.832 173.864 174.700 -0.008 0.000 1.387 143 T CA -0.656 61.483 62.100 0.065 0.000 1.041 143 T CB 1.128 70.027 68.868 0.052 0.000 1.287 143 T HN 0.385 nan 8.240 nan 0.000 0.491 144 S N 1.099 116.782 115.700 -0.028 0.000 2.585 144 S HA 0.526 4.999 4.470 0.005 0.000 0.273 144 S C 0.129 174.699 174.600 -0.051 0.000 1.339 144 S CA -0.693 57.472 58.200 -0.057 0.000 1.028 144 S CB 0.541 63.713 63.200 -0.048 0.000 0.906 144 S HN 0.740 nan 8.310 nan 0.000 0.528 148 P HA 0.253 nan 4.420 nan 0.000 0.261 148 P C 0.831 178.116 177.300 -0.025 0.000 1.183 148 P CA 1.301 64.384 63.100 -0.030 0.000 0.761 148 P CB 0.467 32.153 31.700 -0.024 0.000 0.785 149 G N 2.114 110.891 108.800 -0.039 0.000 2.186 149 G HA2 -0.298 3.664 3.960 0.005 0.000 0.266 149 G HA3 -0.298 3.664 3.960 0.005 0.000 0.266 149 G C 0.549 175.423 174.900 -0.042 0.000 0.982 149 G CA 0.487 45.564 45.100 -0.038 0.000 0.670 149 G HN 0.764 nan 8.290 nan 0.000 0.533 150 S N -0.568 115.111 115.700 -0.035 0.000 2.586 150 S HA 0.502 4.974 4.470 0.005 0.000 0.274 150 S C 1.194 175.718 174.600 -0.127 0.000 1.281 150 S CA 0.287 58.467 58.200 -0.033 0.000 1.035 150 S CB 0.949 64.181 63.200 0.053 0.000 0.962 150 S HN 0.374 nan 8.310 nan 0.000 0.512 151 E N 1.941 121.952 120.200 -0.315 0.000 2.479 151 E HA 0.138 4.491 4.350 0.005 0.000 0.193 151 E C -0.794 175.478 176.600 -0.547 0.000 1.049 151 E CA 0.169 56.285 56.400 -0.473 0.000 0.870 151 E CB 0.240 29.542 29.700 -0.664 0.000 0.944 151 E HN 0.511 nan 8.360 nan 0.000 0.492 152 F N 0.769 120.707 119.950 -0.021 0.000 2.523 152 F HA 0.270 4.800 4.527 0.005 0.000 0.329 152 F C 0.905 176.691 175.800 -0.023 0.000 1.061 152 F CA -1.275 56.712 58.000 -0.020 0.000 0.967 152 F CB 1.260 40.252 39.000 -0.013 0.000 1.218 152 F HN -0.290 nan 8.300 nan 0.000 0.480 153 T N -1.972 112.696 114.554 0.191 0.000 2.934 153 T HA 0.430 4.783 4.350 0.005 0.000 0.283 153 T C -0.349 174.408 174.700 0.095 0.000 1.005 153 T CA -0.978 61.177 62.100 0.092 0.000 1.041 153 T CB 1.023 69.918 68.868 0.046 0.000 1.042 153 T HN 0.552 nan 8.240 nan 0.000 0.505 154 E N 0.740 120.980 120.200 0.067 0.000 2.360 154 E HA 0.268 4.621 4.350 0.005 0.000 0.269 154 E C 0.487 177.159 176.600 0.119 0.000 1.022 154 E CA -0.213 56.217 56.400 0.049 0.000 0.887 154 E CB 0.835 30.529 29.700 -0.009 0.000 0.990 154 E HN 0.857 nan 8.360 nan 0.000 0.426 155 S N 0.993 116.748 115.700 0.093 0.000 2.679 155 S HA 0.011 4.484 4.470 0.005 0.000 0.258 155 S C 0.053 174.702 174.600 0.081 0.000 1.068 155 S CA -0.451 57.850 58.200 0.169 0.000 1.115 155 S CB 0.518 63.775 63.200 0.094 0.000 1.078 155 S HN 0.437 nan 8.310 nan 0.000 0.603 156 D N 3.505 123.862 120.400 -0.072 0.000 2.373 156 D HA 0.345 4.988 4.640 0.005 0.000 0.227 156 D C -1.623 174.426 176.300 -0.419 0.000 1.091 156 D CA -2.154 51.701 54.000 -0.243 0.000 0.840 156 D CB 2.103 42.897 40.800 -0.009 0.000 1.060 156 D HN 0.038 nan 8.370 nan 0.000 0.502 157 P HA -0.142 nan 4.420 nan 0.000 0.218 157 P C 0.870 178.061 177.300 -0.183 0.000 1.148 157 P CA 0.837 63.578 63.100 -0.598 0.000 0.822 157 P CB 0.732 31.967 31.700 -0.776 0.000 0.784 158 E N 0.025 120.156 120.200 -0.114 0.000 2.107 158 E HA -0.142 4.211 4.350 0.005 0.000 0.191 158 E C 2.055 178.618 176.600 -0.061 0.000 0.982 158 E CA 0.671 57.059 56.400 -0.020 0.000 0.809 158 E CB -0.520 29.230 29.700 0.084 0.000 0.756 158 E HN 0.339 nan 8.360 nan 0.000 0.459 159 E N 1.156 121.316 120.200 -0.067 0.000 2.106 159 E HA -0.124 4.229 4.350 0.005 0.000 0.192 159 E C 2.180 178.726 176.600 -0.089 0.000 0.984 159 E CA 0.516 56.880 56.400 -0.060 0.000 0.806 159 E CB -0.125 29.549 29.700 -0.044 0.000 0.750 159 E HN 0.265 nan 8.360 nan 0.000 0.458 160 I N 0.900 121.383 120.570 -0.145 0.000 2.226 160 I HA -0.260 3.913 4.170 0.005 0.000 0.245 160 I C 2.804 178.863 176.117 -0.096 0.000 1.100 160 I CA 1.217 62.423 61.300 -0.156 0.000 1.374 160 I CB -0.283 37.536 38.000 -0.301 0.000 1.057 160 I HN 0.077 nan 8.210 nan 0.000 0.413 161 K N 0.972 121.330 120.400 -0.070 0.000 2.057 161 K HA -0.222 4.101 4.320 0.005 0.000 0.207 161 K C 1.673 178.221 176.600 -0.087 0.000 1.049 161 K CA 1.869 58.114 56.287 -0.069 0.000 0.931 161 K CB -0.025 32.351 32.500 -0.207 0.000 0.714 161 K HN 0.222 nan 8.250 nan 0.000 0.440 162 D N 0.051 120.400 120.400 -0.085 0.000 2.144 162 D HA -0.174 4.469 4.640 0.005 0.000 0.199 162 D C 1.991 178.260 176.300 -0.051 0.000 0.984 162 D CA 1.021 54.981 54.000 -0.066 0.000 0.834 162 D CB -0.068 40.701 40.800 -0.052 0.000 0.955 162 D HN 0.301 nan 8.370 nan 0.000 0.465 163 R N 0.057 120.526 120.500 -0.051 0.000 2.100 163 R HA 0.085 4.428 4.340 0.005 0.000 0.220 163 R C 1.530 177.807 176.300 -0.039 0.000 1.091 163 R CA 0.549 56.624 56.100 -0.042 0.000 0.986 163 R CB 0.161 30.435 30.300 -0.043 0.000 0.888 163 R HN 0.152 nan 8.270 nan 0.000 0.444 164 L N 0.814 122.011 121.223 -0.044 0.000 3.016 164 L HA 0.180 4.523 4.340 0.005 0.000 0.267 164 L C 1.460 178.311 176.870 -0.030 0.000 1.182 164 L CA -0.150 54.669 54.840 -0.036 0.000 0.997 164 L CB 0.633 42.668 42.059 -0.040 0.000 1.354 164 L HN 0.234 nan 8.230 nan 0.000 0.569 165 E N 1.046 121.227 120.200 -0.032 0.000 2.333 165 E HA -0.212 4.141 4.350 0.005 0.000 0.198 165 E C 1.268 177.855 176.600 -0.022 0.000 1.007 165 E CA 1.058 57.443 56.400 -0.025 0.000 0.845 165 E CB -0.013 29.664 29.700 -0.038 0.000 0.766 165 E HN 0.455 nan 8.360 nan 0.000 0.507 166 K N -0.383 120.003 120.400 -0.023 0.000 2.367 166 K HA 0.078 4.401 4.320 0.005 0.000 0.194 166 K C 1.356 177.947 176.600 -0.016 0.000 1.027 166 K CA 0.155 56.431 56.287 -0.018 0.000 1.075 166 K CB 0.503 32.993 32.500 -0.018 0.000 0.845 166 K HN 0.073 nan 8.250 nan 0.000 0.529 167 Q N -0.016 119.774 119.800 -0.017 0.000 2.280 167 Q HA 0.090 4.433 4.340 0.005 0.000 0.228 167 Q C 0.728 176.719 176.000 -0.014 0.000 0.857 167 Q CA 0.279 56.073 55.803 -0.014 0.000 0.939 167 Q CB 1.045 29.774 28.738 -0.014 0.000 1.114 167 Q HN 0.168 nan 8.270 nan 0.000 0.514 168 V N -2.627 117.276 119.914 -0.019 0.000 3.046 168 V HA 0.519 4.642 4.120 0.005 0.000 0.316 168 V C 0.192 176.266 176.094 -0.032 0.000 1.104 168 V CA -0.787 61.500 62.300 -0.023 0.000 1.006 168 V CB 2.073 33.882 31.823 -0.024 0.000 1.058 168 V HN -0.187 nan 8.190 nan 0.000 0.440 169 D N 0.436 120.810 120.400 -0.043 0.000 2.327 169 D HA 0.271 4.914 4.640 0.005 0.000 0.205 169 D C 0.030 176.265 176.300 -0.108 0.000 0.989 169 D CA 1.026 54.991 54.000 -0.059 0.000 0.873 169 D CB 1.290 42.059 40.800 -0.051 0.000 0.955 169 D HN 0.437 nan 8.370 nan 0.000 0.515 170 L N 0.370 121.514 121.223 -0.132 0.000 2.505 170 L HA 0.433 4.776 4.340 0.005 0.000 0.259 170 L C -2.022 174.733 176.870 -0.191 0.000 0.952 170 L CA -0.565 54.128 54.840 -0.244 0.000 0.840 170 L CB 2.499 44.341 42.059 -0.361 0.000 1.358 170 L HN -0.239 nan 8.230 nan 0.000 0.409 171 I N 5.551 125.979 120.570 -0.236 0.000 2.447 171 I HA 0.442 4.615 4.170 0.005 0.000 0.287 171 I C -0.746 175.123 176.117 -0.412 0.000 1.023 171 I CA -0.436 60.736 61.300 -0.214 0.000 1.083 171 I CB 1.906 39.866 38.000 -0.067 0.000 1.245 171 I HN 0.484 nan 8.210 nan 0.000 0.434 172 I N 5.558 125.982 120.570 -0.243 0.000 2.304 172 I HA 0.165 4.338 4.170 0.005 0.000 0.291 172 I C 0.174 176.203 176.117 -0.148 0.000 1.018 172 I CA -0.511 60.679 61.300 -0.182 0.000 1.260 172 I CB 0.591 38.611 38.000 0.033 0.000 1.390 172 I HN 0.531 nan 8.210 nan 0.000 0.475 173 H N 6.498 125.265 119.070 -0.505 0.000 2.944 173 H HA 0.235 4.793 4.556 0.005 0.000 0.278 173 H C 0.457 175.781 175.328 -0.007 0.000 1.083 173 H CA -0.333 55.514 56.048 -0.334 0.000 1.479 173 H CB 1.161 30.548 29.762 -0.625 0.000 1.486 173 H HN 0.760 nan 8.280 nan 0.000 0.493 174 G N 3.043 111.995 108.800 0.253 0.000 3.993 174 G HA2 0.447 4.410 3.960 0.005 0.000 0.294 174 G HA3 0.447 4.410 3.960 0.005 0.000 0.294 174 G C 0.423 175.427 174.900 0.175 0.000 1.043 174 G CA 0.124 45.355 45.100 0.219 0.000 0.839 174 G HN 1.031 nan 8.290 nan 0.000 0.516 175 G N -0.323 108.586 108.800 0.181 0.000 2.631 175 G HA2 -0.107 3.856 3.960 0.005 0.000 0.504 175 G HA3 -0.107 3.856 3.960 0.005 0.000 0.504 175 G C -0.974 173.911 174.900 -0.026 0.000 1.306 175 G CA -1.042 44.172 45.100 0.190 0.000 0.897 175 G HN 0.310 nan 8.290 nan 0.000 0.520 176 Y N 0.521 120.867 120.300 0.077 0.000 2.404 176 Y HA 0.616 5.169 4.550 0.005 0.000 0.344 176 Y C 1.344 177.267 175.900 0.039 0.000 0.970 176 Y CA -0.569 57.572 58.100 0.070 0.000 1.180 176 Y CB 0.722 39.216 38.460 0.058 0.000 1.138 176 Y HN 0.557 nan 8.280 nan 0.000 0.510 177 L N 1.737 123.016 121.223 0.093 0.000 2.544 177 L HA 0.744 5.087 4.340 0.005 0.000 0.256 177 L C 1.087 177.975 176.870 0.030 0.000 1.097 177 L CA -1.278 53.566 54.840 0.007 0.000 0.812 177 L CB 0.445 42.418 42.059 -0.143 0.000 1.440 177 L HN 0.664 nan 8.230 nan 0.000 0.496 178 G N -0.664 108.133 108.800 -0.006 0.000 2.537 178 G HA2 0.314 4.277 3.960 0.005 0.000 0.273 178 G HA3 0.314 4.277 3.960 0.005 0.000 0.273 178 G C 0.128 175.036 174.900 0.013 0.000 1.189 178 G CA -0.382 44.720 45.100 0.003 0.000 0.881 178 G HN 0.698 nan 8.290 nan 0.000 0.535 179 Q N -0.380 119.436 119.800 0.026 0.000 2.219 179 Q HA 0.149 4.491 4.340 0.005 0.000 0.209 179 Q C 0.508 176.619 176.000 0.184 0.000 0.854 179 Q CA -0.090 55.758 55.803 0.076 0.000 0.960 179 Q CB 0.398 29.128 28.738 -0.013 0.000 1.116 179 Q HN 0.471 nan 8.270 nan 0.000 0.500 180 K N 3.251 123.723 120.400 0.119 0.000 2.258 180 K HA 0.275 4.598 4.320 0.005 0.000 0.284 180 K C -2.287 174.326 176.600 0.022 0.000 1.051 180 K CA -1.774 54.578 56.287 0.108 0.000 0.923 180 K CB 1.086 33.622 32.500 0.060 0.000 1.046 180 K HN -0.058 nan 8.250 nan 0.000 0.474 181 P HA 0.037 nan 4.420 nan 0.000 0.279 181 P C -0.543 176.704 177.300 -0.089 0.000 1.282 181 P CA -0.409 62.663 63.100 -0.046 0.000 0.788 181 P CB 0.370 32.043 31.700 -0.045 0.000 1.139 182 T N -2.851 111.636 114.554 -0.111 0.000 2.856 182 T HA 0.137 4.490 4.350 0.005 0.000 0.306 182 T C 0.350 174.950 174.700 -0.167 0.000 1.062 182 T CA -0.192 61.807 62.100 -0.167 0.000 1.083 182 T CB -0.708 68.060 68.868 -0.166 0.000 0.984 182 T HN 0.267 nan 8.240 nan 0.000 0.542 183 T N 2.092 116.508 114.554 -0.231 0.000 2.794 183 T HA 0.428 4.781 4.350 0.005 0.000 0.296 183 T C -0.107 174.511 174.700 -0.136 0.000 0.949 183 T CA -0.550 61.459 62.100 -0.151 0.000 1.101 183 T CB 0.511 69.301 68.868 -0.130 0.000 0.905 183 T HN 0.555 nan 8.240 nan 0.000 0.516 184 V N 5.939 125.776 119.914 -0.129 0.000 2.370 184 V HA 0.424 4.547 4.120 0.005 0.000 0.279 184 V C -0.179 175.820 176.094 -0.158 0.000 1.029 184 V CA -0.796 61.410 62.300 -0.157 0.000 0.870 184 V CB 1.065 32.815 31.823 -0.122 0.000 0.984 184 V HN 0.695 nan 8.190 nan 0.000 0.451 185 I N 3.778 124.226 120.570 -0.204 0.000 2.406 185 I HA 0.389 4.562 4.170 0.005 0.000 0.290 185 I C -0.234 175.861 176.117 -0.036 0.000 0.999 185 I CA -0.461 60.733 61.300 -0.176 0.000 1.124 185 I CB 1.815 39.566 38.000 -0.415 0.000 1.289 185 I HN 0.570 nan 8.210 nan 0.000 0.441 186 D N 6.844 127.232 120.400 -0.020 0.000 2.280 186 D HA 0.259 4.902 4.640 0.005 0.000 0.243 186 D C 0.405 176.733 176.300 0.046 0.000 1.129 186 D CA -0.153 53.858 54.000 0.017 0.000 0.848 186 D CB 1.398 42.198 40.800 -0.000 0.000 1.107 186 D HN 0.459 nan 8.370 nan 0.000 0.471 187 L N 3.041 124.307 121.223 0.073 0.000 2.667 187 L HA 0.075 4.417 4.340 0.005 0.000 0.232 187 L C 1.223 178.130 176.870 0.062 0.000 1.138 187 L CA -0.133 54.751 54.840 0.073 0.000 0.921 187 L CB 0.103 42.201 42.059 0.066 0.000 1.180 187 L HN 0.409 nan 8.230 nan 0.000 0.487 188 T N -3.715 110.873 114.554 0.057 0.000 2.860 188 T HA 0.036 4.389 4.350 0.005 0.000 0.299 188 T C 0.579 175.302 174.700 0.038 0.000 1.045 188 T CA -0.347 61.783 62.100 0.051 0.000 1.071 188 T CB 0.882 69.779 68.868 0.049 0.000 0.985 188 T HN 0.243 nan 8.240 nan 0.000 0.537 189 D N 0.310 120.728 120.400 0.030 0.000 2.983 189 D HA -0.158 4.485 4.640 0.005 0.000 0.225 189 D C 0.044 176.359 176.300 0.024 0.000 1.174 189 D CA 1.310 55.323 54.000 0.021 0.000 0.831 189 D CB -1.335 39.476 40.800 0.018 0.000 1.104 189 D HN 0.875 nan 8.370 nan 0.000 0.421 190 D N -1.209 119.210 120.400 0.032 0.000 2.860 190 D HA -0.180 4.463 4.640 0.005 0.000 0.229 190 D C -0.347 175.975 176.300 0.037 0.000 1.169 190 D CA 1.611 55.632 54.000 0.034 0.000 0.737 190 D CB -1.512 39.303 40.800 0.025 0.000 1.080 190 D HN 0.317 nan 8.370 nan 0.000 0.424 191 T N 0.654 115.233 114.554 0.041 0.000 3.150 191 T HA 0.371 4.724 4.350 0.005 0.000 0.383 191 T C -2.532 172.202 174.700 0.056 0.000 1.313 191 T CA -1.150 60.976 62.100 0.043 0.000 1.235 191 T CB 1.873 70.760 68.868 0.031 0.000 1.088 191 T HN -0.170 nan 8.240 nan 0.000 0.556 192 P HA 0.218 nan 4.420 nan 0.000 0.263 192 P C -0.826 176.521 177.300 0.079 0.000 1.195 192 P CA -0.144 63.021 63.100 0.109 0.000 0.762 192 P CB 0.576 32.403 31.700 0.212 0.000 0.799 193 V N 4.997 124.937 119.914 0.044 0.000 2.588 193 V HA 0.187 4.310 4.120 0.005 0.000 0.304 193 V C -0.009 176.083 176.094 -0.003 0.000 1.042 193 V CA -0.815 61.499 62.300 0.024 0.000 0.877 193 V CB 2.484 34.314 31.823 0.011 0.000 0.996 193 V HN 0.160 nan 8.190 nan 0.000 0.425 194 V N 5.868 125.784 119.914 0.003 0.000 2.405 194 V HA 0.107 4.230 4.120 0.005 0.000 0.264 194 V C 1.006 177.081 176.094 -0.032 0.000 1.048 194 V CA 0.239 62.527 62.300 -0.019 0.000 0.966 194 V CB 1.108 32.937 31.823 0.010 0.000 1.015 194 V HN 0.756 nan 8.190 nan 0.000 0.477 195 V N 4.814 124.695 119.914 -0.056 0.000 2.599 195 V HA 0.139 4.262 4.120 0.005 0.000 0.245 195 V C 0.981 177.037 176.094 -0.063 0.000 1.046 195 V CA 1.103 63.364 62.300 -0.065 0.000 1.065 195 V CB -0.185 31.582 31.823 -0.093 0.000 0.703 195 V HN 0.860 nan 8.190 nan 0.000 0.464 196 R N 0.539 121.000 120.500 -0.065 0.000 2.535 196 R HA 0.313 4.656 4.340 0.005 0.000 0.274 196 R C -1.030 175.235 176.300 -0.058 0.000 1.090 196 R CA -0.487 55.577 56.100 -0.061 0.000 0.930 196 R CB 1.813 32.073 30.300 -0.066 0.000 1.223 196 R HN 0.296 nan 8.270 nan 0.000 0.441 197 E N 2.723 122.894 120.200 -0.048 0.000 2.130 197 E HA 0.420 4.772 4.350 0.005 0.000 0.284 197 E C -0.660 175.906 176.600 -0.056 0.000 1.018 197 E CA -0.284 56.094 56.400 -0.037 0.000 0.817 197 E CB 1.185 30.875 29.700 -0.016 0.000 1.078 197 E HN 0.742 nan 8.360 nan 0.000 0.396 198 G N 2.189 110.943 108.800 -0.075 0.000 3.302 198 G HA2 0.119 4.081 3.960 0.005 0.000 0.170 198 G HA3 0.119 4.081 3.960 0.005 0.000 0.170 198 G C 0.700 175.535 174.900 -0.107 0.000 1.119 198 G CA -0.104 44.942 45.100 -0.089 0.000 0.826 198 G HN 0.368 nan 8.290 nan 0.000 0.646 199 V N 1.492 121.319 119.914 -0.145 0.000 2.287 199 V HA 0.042 4.165 4.120 0.005 0.000 0.248 199 V C 2.076 178.031 176.094 -0.232 0.000 1.053 199 V CA 1.689 63.894 62.300 -0.158 0.000 1.027 199 V CB -1.243 30.482 31.823 -0.164 0.000 0.646 199 V HN 0.696 nan 8.190 nan 0.000 0.447 200 G N 0.378 108.902 108.800 -0.460 0.000 2.441 200 G HA2 0.184 4.147 3.960 0.005 0.000 0.243 200 G HA3 0.184 4.147 3.960 0.005 0.000 0.243 200 G C -0.543 174.267 174.900 -0.149 0.000 1.281 200 G CA -0.133 44.544 45.100 -0.706 0.000 0.854 200 G HN 0.323 nan 8.290 nan 0.000 0.560 201 D N 0.740 121.203 120.400 0.106 0.000 2.458 201 D HA 0.007 4.650 4.640 0.005 0.000 0.243 201 D C 1.634 178.178 176.300 0.407 0.000 1.146 201 D CA -0.134 53.997 54.000 0.218 0.000 0.877 201 D CB 1.552 42.472 40.800 0.199 0.000 1.176 201 D HN 0.178 nan 8.370 nan 0.000 0.461 202 V N 2.056 122.143 119.914 0.289 0.000 2.951 202 V HA -0.034 4.089 4.120 0.005 0.000 0.255 202 V C 2.007 178.309 176.094 0.346 0.000 1.088 202 V CA 0.719 63.231 62.300 0.354 0.000 1.109 202 V CB -0.557 31.380 31.823 0.190 0.000 0.724 202 V HN 0.418 nan 8.190 nan 0.000 0.471 203 K N 1.250 121.775 120.400 0.208 0.000 2.089 203 K HA -0.128 4.195 4.320 0.005 0.000 0.210 203 K C -0.035 176.588 176.600 0.038 0.000 1.048 203 K CA 2.220 58.574 56.287 0.113 0.000 0.926 203 K CB -1.554 30.988 32.500 0.069 0.000 0.714 203 K HN 0.480 nan 8.250 nan 0.000 0.448 204 P HA -0.123 nan 4.420 nan 0.000 0.225 204 P C 0.429 177.393 177.300 -0.560 0.000 1.148 204 P CA 1.133 64.012 63.100 -0.369 0.000 0.779 204 P CB 0.074 31.430 31.700 -0.573 0.000 0.780 205 F N -2.503 117.460 119.950 0.022 0.000 2.704 205 F HA 0.235 4.765 4.527 0.005 0.000 0.304 205 F C 1.033 176.847 175.800 0.023 0.000 1.094 205 F CA -0.181 57.829 58.000 0.017 0.000 1.275 205 F CB 0.236 39.258 39.000 0.036 0.000 1.073 205 F HN -0.320 nan 8.300 nan 0.000 0.586 206 L N 0.000 121.317 121.223 0.156 0.000 2.949 206 L HA 0.000 4.343 4.340 0.005 0.000 0.249 206 L CA 0.000 54.903 54.840 0.104 0.000 0.813 206 L CB 0.000 42.103 42.059 0.073 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502