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 2xro_1_A DATA FIRST_RESID 15 DATA SEQUENCE QVIARAASIM RALGSHPHGL SLAAIAQLVG LPRSTVQRII NALEEEFLVE DATA SEQUENCE ALGPAGGFRL GPALGQLINQ AQTDILSLVK PYLRSLAEEL DESVSLASLA DATA SEQUENCE GDKIYVLDRI VSERELRVVF PIGINVPAAA TAAGKVLLAA LPDETLQAAL DATA SEQUENCE GEQLPVLTSN TLGRKALVKQ LSEVRQSGVA SDLDEHIDGV SSFATLLDTY DATA SEQUENCE LGYYSLAIVM PSSRASKQSD LIKKALLQSK LNIERAIGR 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 15 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 15 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 16 V N 0.156 120.064 119.914 -0.011 0.000 3.125 16 V HA 0.138 4.260 4.120 0.003 0.000 0.249 16 V C 2.124 178.209 176.094 -0.014 0.000 1.113 16 V CA 1.244 63.535 62.300 -0.014 0.000 1.106 16 V CB -0.215 31.599 31.823 -0.015 0.000 0.768 16 V HN 0.663 nan 8.190 nan 0.000 0.468 17 I N 1.185 121.748 120.570 -0.012 0.000 2.143 17 I HA -0.338 3.834 4.170 0.003 0.000 0.245 17 I C 2.780 178.890 176.117 -0.010 0.000 1.068 17 I CA 1.921 63.215 61.300 -0.010 0.000 1.326 17 I CB -0.816 37.179 38.000 -0.007 0.000 1.028 17 I HN 0.433 nan 8.210 nan 0.000 0.412 18 A N 0.919 123.733 122.820 -0.010 0.000 1.903 18 A HA -0.267 4.055 4.320 0.003 0.000 0.219 18 A C 2.396 179.973 177.584 -0.011 0.000 1.191 18 A CA 1.973 54.004 52.037 -0.009 0.000 0.638 18 A CB -0.668 18.327 19.000 -0.009 0.000 0.823 18 A HN 0.382 nan 8.150 nan 0.000 0.451 19 R N -0.788 119.704 120.500 -0.014 0.000 2.075 19 R HA -0.095 4.247 4.340 0.003 0.000 0.230 19 R C 2.597 178.886 176.300 -0.020 0.000 1.140 19 R CA 1.305 57.394 56.100 -0.017 0.000 0.928 19 R CB -0.770 29.517 30.300 -0.021 0.000 0.834 19 R HN 0.503 nan 8.270 nan 0.000 0.429 20 A N 1.529 124.336 122.820 -0.021 0.000 1.915 20 A HA -0.285 4.037 4.320 0.003 0.000 0.220 20 A C 2.418 179.993 177.584 -0.016 0.000 1.198 20 A CA 2.351 54.374 52.037 -0.023 0.000 0.647 20 A CB -0.868 18.119 19.000 -0.021 0.000 0.825 20 A HN 0.502 nan 8.150 nan 0.000 0.456 21 A N -0.164 122.649 122.820 -0.011 0.000 1.897 21 A HA -0.011 4.311 4.320 0.003 0.000 0.215 21 A C 2.489 180.070 177.584 -0.005 0.000 1.181 21 A CA 2.173 54.206 52.037 -0.007 0.000 0.620 21 A CB -1.029 17.967 19.000 -0.007 0.000 0.821 21 A HN 1.143 nan 8.150 nan 0.000 0.443 22 S N 0.363 116.060 115.700 -0.006 0.000 2.383 22 S HA -0.181 4.291 4.470 0.003 0.000 0.229 22 S C 1.859 176.460 174.600 0.001 0.000 1.030 22 S CA 1.530 59.729 58.200 -0.002 0.000 1.002 22 S CB -0.819 62.378 63.200 -0.005 0.000 0.829 22 S HN 0.482 nan 8.310 nan 0.000 0.467 23 I N 1.188 121.754 120.570 -0.008 0.000 2.142 23 I HA -0.192 3.980 4.170 0.003 0.000 0.240 23 I C 2.823 178.942 176.117 0.004 0.000 1.078 23 I CA 1.404 62.697 61.300 -0.010 0.000 1.343 23 I CB -0.444 37.538 38.000 -0.031 0.000 1.046 23 I HN 0.296 nan 8.210 nan 0.000 0.405 24 M N 0.309 119.911 119.600 0.004 0.000 2.255 24 M HA -0.283 4.199 4.480 0.003 0.000 0.260 24 M C 2.454 178.767 176.300 0.022 0.000 1.069 24 M CA 2.006 57.314 55.300 0.014 0.000 1.089 24 M CB -1.444 31.161 32.600 0.008 0.000 1.269 24 M HN 0.192 nan 8.290 nan 0.000 0.434 25 R N -0.119 120.390 120.500 0.014 0.000 2.133 25 R HA -0.223 4.119 4.340 0.003 0.000 0.245 25 R C 2.315 178.640 176.300 0.042 0.000 1.137 25 R CA 2.073 58.183 56.100 0.016 0.000 0.947 25 R CB -0.912 29.393 30.300 0.009 0.000 0.865 25 R HN 0.539 nan 8.270 nan 0.000 0.437 26 A N 1.306 124.158 122.820 0.053 0.000 1.869 26 A HA -0.230 4.092 4.320 0.003 0.000 0.218 26 A C 2.254 179.927 177.584 0.148 0.000 1.203 26 A CA 1.689 53.786 52.037 0.100 0.000 0.638 26 A CB -0.847 18.188 19.000 0.058 0.000 0.831 26 A HN 0.258 nan 8.150 nan 0.000 0.450 27 L N -1.006 120.273 121.223 0.095 0.000 1.989 27 L HA -0.199 4.142 4.340 0.003 0.000 0.211 27 L C 2.920 179.852 176.870 0.103 0.000 1.071 27 L CA 1.405 56.309 54.840 0.105 0.000 0.749 27 L CB -1.148 40.959 42.059 0.080 0.000 0.890 27 L HN 0.553 nan 8.230 nan 0.000 0.431 28 G N -0.767 108.070 108.800 0.061 0.000 2.513 28 G HA2 -0.297 3.665 3.960 0.003 0.000 0.219 28 G HA3 -0.297 3.665 3.960 0.003 0.000 0.219 28 G C 1.662 176.563 174.900 0.002 0.000 1.160 28 G CA 1.128 46.243 45.100 0.025 0.000 0.767 28 G HN 0.401 nan 8.290 nan 0.000 0.571 29 S N -0.126 115.575 115.700 0.002 0.000 2.442 29 S HA -0.036 4.436 4.470 0.003 0.000 0.236 29 S C 0.730 175.137 174.600 -0.321 0.000 1.007 29 S CA 0.456 58.576 58.200 -0.134 0.000 0.965 29 S CB -0.176 62.948 63.200 -0.126 0.000 0.773 29 S HN 0.594 nan 8.310 nan 0.000 0.504 30 H N 0.522 119.601 119.070 0.015 0.000 2.418 30 H HA 0.198 4.755 4.556 0.003 0.000 0.238 30 H C -2.075 173.257 175.328 0.007 0.000 1.403 30 H CA -1.710 54.356 56.048 0.031 0.000 1.419 30 H CB 0.815 30.610 29.762 0.054 0.000 1.463 30 H HN 0.226 nan 8.280 nan 0.000 0.515 31 P HA -0.186 nan 4.420 nan 0.000 0.221 31 P C 1.105 178.343 177.300 -0.103 0.000 1.145 31 P CA 1.207 64.247 63.100 -0.099 0.000 0.795 31 P CB 0.338 31.901 31.700 -0.228 0.000 0.775 32 H N -0.450 118.670 119.070 0.083 0.000 2.529 32 H HA 0.245 4.803 4.556 0.003 0.000 0.277 32 H C 1.307 176.674 175.328 0.064 0.000 0.999 32 H CA 1.419 57.506 56.048 0.065 0.000 1.256 32 H CB -0.049 29.750 29.762 0.062 0.000 1.402 32 H HN 0.217 nan 8.280 nan 0.000 0.566 33 G N -0.164 108.742 108.800 0.178 0.000 2.592 33 G HA2 0.002 3.964 3.960 0.003 0.000 0.685 33 G HA3 0.002 3.964 3.960 0.003 0.000 0.685 33 G C -1.283 173.684 174.900 0.112 0.000 1.278 33 G CA -0.712 44.467 45.100 0.132 0.000 0.822 33 G HN 0.140 nan 8.290 nan 0.000 0.652 34 L N 0.231 121.520 121.223 0.111 0.000 2.283 34 L HA 0.895 5.237 4.340 0.003 0.000 0.259 34 L C 0.574 177.524 176.870 0.132 0.000 1.027 34 L CA -1.121 53.762 54.840 0.072 0.000 0.828 34 L CB 2.238 44.309 42.059 0.019 0.000 1.380 34 L HN 0.774 nan 8.230 nan 0.000 0.425 35 S N -0.549 115.204 115.700 0.088 0.000 2.578 35 S HA 0.445 4.917 4.470 0.003 0.000 0.301 35 S C 0.857 175.492 174.600 0.058 0.000 1.091 35 S CA -0.576 57.699 58.200 0.125 0.000 1.032 35 S CB 1.216 64.464 63.200 0.080 0.000 1.064 35 S HN 0.491 nan 8.310 nan 0.000 0.508 36 L N 3.803 125.052 121.223 0.043 0.000 2.034 36 L HA -0.170 4.172 4.340 0.003 0.000 0.217 36 L C 2.897 179.750 176.870 -0.029 0.000 1.077 36 L CA 2.703 57.513 54.840 -0.049 0.000 0.769 36 L CB -1.588 40.438 42.059 -0.056 0.000 0.890 36 L HN 0.887 nan 8.230 nan 0.000 0.435 37 A N -0.552 122.265 122.820 -0.004 0.000 1.859 37 A HA -0.273 4.049 4.320 0.003 0.000 0.218 37 A C 2.502 180.074 177.584 -0.020 0.000 1.209 37 A CA 2.790 54.821 52.037 -0.009 0.000 0.639 37 A CB -1.320 17.680 19.000 0.001 0.000 0.835 37 A HN 0.445 nan 8.150 nan 0.000 0.450 38 A N -0.407 122.401 122.820 -0.020 0.000 1.908 38 A HA -0.099 4.222 4.320 0.003 0.000 0.218 38 A C 2.151 179.700 177.584 -0.057 0.000 1.181 38 A CA 1.670 53.680 52.037 -0.045 0.000 0.627 38 A CB -0.716 18.249 19.000 -0.058 0.000 0.818 38 A HN 0.563 nan 8.150 nan 0.000 0.445 39 I N -0.243 120.299 120.570 -0.046 0.000 2.142 39 I HA -0.265 3.907 4.170 0.003 0.000 0.240 39 I C 2.938 179.030 176.117 -0.042 0.000 1.078 39 I CA 1.178 62.450 61.300 -0.047 0.000 1.343 39 I CB -0.532 37.437 38.000 -0.051 0.000 1.046 39 I HN 0.326 nan 8.210 nan 0.000 0.405 40 A N 0.042 122.837 122.820 -0.043 0.000 2.024 40 A HA -0.277 4.045 4.320 0.003 0.000 0.220 40 A C 2.328 179.896 177.584 -0.028 0.000 1.164 40 A CA 1.871 53.886 52.037 -0.037 0.000 0.643 40 A CB -0.671 18.307 19.000 -0.037 0.000 0.806 40 A HN 0.577 nan 8.150 nan 0.000 0.451 41 Q N -0.702 119.081 119.800 -0.028 0.000 2.187 41 Q HA 0.054 4.396 4.340 0.003 0.000 0.199 41 Q C 1.852 177.840 176.000 -0.020 0.000 0.957 41 Q CA 0.648 56.438 55.803 -0.023 0.000 0.857 41 Q CB -0.111 28.613 28.738 -0.024 0.000 0.929 41 Q HN 0.671 nan 8.270 nan 0.000 0.453 42 L N 0.459 121.666 121.223 -0.027 0.000 2.109 42 L HA 0.030 4.372 4.340 0.003 0.000 0.207 42 L C 1.253 178.122 176.870 -0.001 0.000 1.086 42 L CA 0.389 55.221 54.840 -0.013 0.000 0.760 42 L CB 0.118 42.164 42.059 -0.022 0.000 0.910 42 L HN 0.185 nan 8.230 nan 0.000 0.437 43 V N -1.926 117.983 119.914 -0.008 0.000 2.713 43 V HA 0.553 4.675 4.120 0.003 0.000 0.307 43 V C 0.901 176.988 176.094 -0.011 0.000 1.052 43 V CA -0.422 61.873 62.300 -0.007 0.000 0.967 43 V CB 1.453 33.270 31.823 -0.011 0.000 1.019 43 V HN 0.173 nan 8.190 nan 0.000 0.459 44 G N 4.084 112.878 108.800 -0.009 0.000 3.375 44 G HA2 0.335 4.297 3.960 0.003 0.000 0.247 44 G HA3 0.335 4.297 3.960 0.003 0.000 0.247 44 G C -0.232 174.659 174.900 -0.014 0.000 1.343 44 G CA -0.067 45.027 45.100 -0.010 0.000 1.368 44 G HN 0.496 nan 8.290 nan 0.000 0.549 45 L N 0.021 121.233 121.223 -0.018 0.000 2.334 45 L HA 0.522 4.864 4.340 0.003 0.000 0.270 45 L C -2.130 174.726 176.870 -0.024 0.000 1.018 45 L CA -2.360 52.467 54.840 -0.022 0.000 0.811 45 L CB 1.934 43.977 42.059 -0.027 0.000 1.271 45 L HN -0.131 nan 8.230 nan 0.000 0.443 46 P HA 0.270 nan 4.420 nan 0.000 0.275 46 P C 0.221 177.503 177.300 -0.030 0.000 1.227 46 P CA -0.387 62.699 63.100 -0.023 0.000 0.781 46 P CB 0.621 32.309 31.700 -0.021 0.000 0.906 47 R N 0.869 121.352 120.500 -0.028 0.000 2.117 47 R HA -0.160 4.181 4.340 0.003 0.000 0.243 47 R C 2.166 178.441 176.300 -0.041 0.000 1.143 47 R CA 1.907 57.986 56.100 -0.034 0.000 0.968 47 R CB -0.947 29.338 30.300 -0.025 0.000 0.863 47 R HN 0.483 nan 8.270 nan 0.000 0.444 48 S N -0.218 115.463 115.700 -0.032 0.000 2.368 48 S HA -0.129 4.343 4.470 0.003 0.000 0.224 48 S C 1.791 176.366 174.600 -0.042 0.000 1.029 48 S CA 1.755 59.935 58.200 -0.033 0.000 0.988 48 S CB -0.142 63.043 63.200 -0.024 0.000 0.838 48 S HN 0.334 nan 8.310 nan 0.000 0.462 49 T N 1.768 116.299 114.554 -0.040 0.000 2.643 49 T HA -0.067 4.285 4.350 0.003 0.000 0.264 49 T C 1.843 176.507 174.700 -0.059 0.000 1.045 49 T CA 1.485 63.560 62.100 -0.043 0.000 1.155 49 T CB -0.764 68.083 68.868 -0.035 0.000 0.863 49 T HN 0.232 nan 8.240 nan 0.000 0.420 50 V N 1.994 121.868 119.914 -0.066 0.000 2.222 50 V HA -0.357 3.765 4.120 0.003 0.000 0.252 50 V C 2.701 178.717 176.094 -0.130 0.000 1.060 50 V CA 2.618 64.862 62.300 -0.094 0.000 1.027 50 V CB -0.981 30.785 31.823 -0.095 0.000 0.644 50 V HN 0.581 nan 8.190 nan 0.000 0.448 51 Q N 0.386 120.112 119.800 -0.123 0.000 2.084 51 Q HA -0.332 4.010 4.340 0.003 0.000 0.215 51 Q C 2.177 178.108 176.000 -0.114 0.000 1.020 51 Q CA 2.873 58.599 55.803 -0.129 0.000 0.887 51 Q CB -0.524 28.168 28.738 -0.076 0.000 0.975 51 Q HN 0.561 nan 8.270 nan 0.000 0.413 52 R N -0.462 119.990 120.500 -0.079 0.000 2.096 52 R HA -0.041 4.301 4.340 0.003 0.000 0.235 52 R C 2.420 178.676 176.300 -0.073 0.000 1.127 52 R CA 1.646 57.708 56.100 -0.064 0.000 0.968 52 R CB -0.283 29.990 30.300 -0.046 0.000 0.861 52 R HN 0.469 nan 8.270 nan 0.000 0.440 53 I N 0.260 120.780 120.570 -0.084 0.000 2.193 53 I HA -0.253 3.919 4.170 0.003 0.000 0.240 53 I C 2.112 178.168 176.117 -0.103 0.000 1.084 53 I CA 0.735 61.987 61.300 -0.080 0.000 1.365 53 I CB -0.302 37.654 38.000 -0.073 0.000 1.064 53 I HN 0.086 nan 8.210 nan 0.000 0.410 54 I N 1.579 122.051 120.570 -0.162 0.000 2.113 54 I HA -0.349 3.822 4.170 0.003 0.000 0.242 54 I C 2.238 178.263 176.117 -0.153 0.000 1.064 54 I CA 2.010 63.170 61.300 -0.233 0.000 1.320 54 I CB -1.611 36.088 38.000 -0.501 0.000 1.028 54 I HN 0.325 nan 8.210 nan 0.000 0.406 55 N N 1.070 119.693 118.700 -0.128 0.000 2.104 55 N HA -0.130 4.612 4.740 0.003 0.000 0.190 55 N C 1.851 177.325 175.510 -0.061 0.000 1.024 55 N CA 1.682 54.694 53.050 -0.063 0.000 0.853 55 N CB -0.432 38.028 38.487 -0.046 0.000 1.008 55 N HN 0.424 nan 8.380 nan 0.000 0.424 56 A N 0.102 122.884 122.820 -0.063 0.000 2.024 56 A HA -0.075 4.247 4.320 0.003 0.000 0.220 56 A C 2.082 179.633 177.584 -0.054 0.000 1.164 56 A CA 1.070 53.074 52.037 -0.054 0.000 0.643 56 A CB -0.498 18.474 19.000 -0.046 0.000 0.806 56 A HN 0.255 nan 8.150 nan 0.000 0.451 57 L N -1.812 119.378 121.223 -0.054 0.000 2.221 57 L HA 0.019 4.360 4.340 0.003 0.000 0.202 57 L C 2.431 179.270 176.870 -0.051 0.000 1.074 57 L CA 1.026 55.842 54.840 -0.039 0.000 0.795 57 L CB -0.349 41.696 42.059 -0.023 0.000 0.960 57 L HN 0.513 nan 8.230 nan 0.000 0.458 58 E N 0.822 120.995 120.200 -0.045 0.000 2.267 58 E HA -0.304 4.047 4.350 0.003 0.000 0.197 58 E C 1.860 178.322 176.600 -0.230 0.000 0.998 58 E CA 1.161 57.524 56.400 -0.063 0.000 0.830 58 E CB 0.201 29.921 29.700 0.034 0.000 0.751 58 E HN 0.363 nan 8.360 nan 0.000 0.491 59 E N 0.193 120.279 120.200 -0.190 0.000 2.268 59 E HA -0.154 4.198 4.350 0.003 0.000 0.195 59 E C 0.750 177.144 176.600 -0.344 0.000 0.995 59 E CA 1.096 57.350 56.400 -0.242 0.000 0.836 59 E CB 0.290 29.914 29.700 -0.128 0.000 0.763 59 E HN 0.215 nan 8.360 nan 0.000 0.491 60 E N -0.691 119.360 120.200 -0.249 0.000 2.624 60 E HA 0.063 4.414 4.350 0.003 0.000 0.210 60 E C -0.352 176.267 176.600 0.032 0.000 0.997 60 E CA -0.360 55.973 56.400 -0.111 0.000 0.999 60 E CB -0.008 29.690 29.700 -0.003 0.000 1.040 60 E HN 0.237 nan 8.360 nan 0.000 0.469 61 F N -0.006 119.962 119.950 0.031 0.000 3.100 61 F HA -0.269 4.260 4.527 0.002 0.000 0.284 61 F C 1.130 176.951 175.800 0.034 0.000 0.875 61 F CA 0.330 58.350 58.000 0.033 0.000 1.039 61 F CB -2.306 36.709 39.000 0.025 0.000 1.111 61 F HN 0.157 nan 8.300 nan 0.000 0.575 62 L N -0.929 120.370 121.223 0.127 0.000 2.492 62 L HA 0.150 4.492 4.340 0.003 0.000 0.223 62 L C 0.913 177.837 176.870 0.090 0.000 1.132 62 L CA 0.609 55.506 54.840 0.095 0.000 0.850 62 L CB 0.073 42.164 42.059 0.054 0.000 0.966 62 L HN 0.183 nan 8.230 nan 0.000 0.454 63 V N -4.926 115.050 119.914 0.103 0.000 3.188 63 V HA 0.528 4.650 4.120 0.003 0.000 0.305 63 V C -1.081 175.114 176.094 0.168 0.000 1.232 63 V CA -0.954 61.427 62.300 0.136 0.000 1.043 63 V CB 2.359 34.268 31.823 0.142 0.000 1.068 63 V HN -0.081 nan 8.190 nan 0.000 0.439 64 E N 0.647 120.958 120.200 0.185 0.000 2.272 64 E HA 0.733 5.085 4.350 0.003 0.000 0.269 64 E C -0.406 176.209 176.600 0.025 0.000 0.877 64 E CA -0.833 55.640 56.400 0.121 0.000 0.755 64 E CB 2.220 31.971 29.700 0.084 0.000 1.192 64 E HN 1.256 nan 8.360 nan 0.000 0.422 65 A N 2.859 125.608 122.820 -0.118 0.000 2.462 65 A HA 0.192 4.514 4.320 0.003 0.000 0.243 65 A C -0.280 177.104 177.584 -0.334 0.000 1.076 65 A CA -0.118 51.610 52.037 -0.516 0.000 0.773 65 A CB 0.237 19.028 19.000 -0.348 0.000 1.010 65 A HN 0.445 nan 8.150 nan 0.000 0.493 66 L N 2.726 123.703 121.223 -0.411 0.000 2.843 66 L HA 0.548 4.890 4.340 0.003 0.000 0.234 66 L C 0.699 177.477 176.870 -0.154 0.000 1.264 66 L CA 1.296 56.017 54.840 -0.198 0.000 1.052 66 L CB -0.625 41.350 42.059 -0.140 0.000 1.372 66 L HN 1.588 nan 8.230 nan 0.000 0.466 67 G N 2.213 110.932 108.800 -0.135 0.000 2.755 67 G HA2 -0.224 3.738 3.960 0.003 0.000 0.686 67 G HA3 -0.224 3.738 3.960 0.003 0.000 0.686 67 G C -1.710 173.133 174.900 -0.095 0.000 1.427 67 G CA -0.498 44.548 45.100 -0.089 0.000 0.873 67 G HN 0.349 nan 8.290 nan 0.000 0.580 68 P HA -0.046 nan 4.420 nan 0.000 0.218 68 P C 1.623 178.899 177.300 -0.040 0.000 1.154 68 P CA 2.481 65.554 63.100 -0.044 0.000 0.872 68 P CB -0.081 31.603 31.700 -0.026 0.000 0.790 69 A N -0.251 122.547 122.820 -0.037 0.000 2.366 69 A HA 0.448 4.770 4.320 0.003 0.000 0.250 69 A C 1.003 178.565 177.584 -0.037 0.000 1.099 69 A CA 0.147 52.168 52.037 -0.026 0.000 0.794 69 A CB -0.715 18.274 19.000 -0.019 0.000 1.056 69 A HN 0.184 nan 8.150 nan 0.000 0.499 70 G N -0.750 108.044 108.800 -0.011 0.000 2.298 70 G HA2 0.517 4.479 3.960 0.003 0.000 0.263 70 G HA3 0.517 4.479 3.960 0.003 0.000 0.263 70 G C 0.230 175.124 174.900 -0.010 0.000 1.229 70 G CA 0.559 45.664 45.100 0.009 0.000 0.976 70 G HN 1.482 nan 8.290 nan 0.000 0.459 71 G N 0.610 109.365 108.800 -0.076 0.000 2.733 71 G HA2 0.560 4.522 3.960 0.003 0.000 0.297 71 G HA3 0.560 4.522 3.960 0.003 0.000 0.297 71 G C -1.566 173.153 174.900 -0.301 0.000 1.452 71 G CA -0.767 44.278 45.100 -0.092 0.000 0.940 71 G HN 0.422 nan 8.290 nan 0.000 0.547 72 F N 1.497 121.458 119.950 0.019 0.000 2.588 72 F HA 0.711 5.239 4.527 0.003 0.000 0.314 72 F C 0.300 176.117 175.800 0.028 0.000 1.134 72 F CA -0.878 57.134 58.000 0.020 0.000 0.961 72 F CB 2.701 41.708 39.000 0.011 0.000 1.239 72 F HN 0.690 nan 8.300 nan 0.000 0.448 73 R N 3.495 124.106 120.500 0.185 0.000 2.922 73 R HA 0.687 5.029 4.340 0.003 0.000 0.256 73 R C -1.455 174.921 176.300 0.127 0.000 1.138 73 R CA -0.730 55.447 56.100 0.128 0.000 0.995 73 R CB 1.182 31.526 30.300 0.074 0.000 1.226 73 R HN 0.714 nan 8.270 nan 0.000 0.481 74 L N 0.598 121.875 121.223 0.090 0.000 2.473 74 L HA 0.298 4.639 4.340 0.003 0.000 0.268 74 L C 1.047 177.971 176.870 0.089 0.000 1.215 74 L CA 0.110 54.999 54.840 0.082 0.000 0.823 74 L CB 0.589 42.682 42.059 0.057 0.000 1.099 74 L HN 0.868 nan 8.230 nan 0.000 0.483 75 G N 0.733 109.592 108.800 0.099 0.000 2.488 75 G HA2 0.415 4.377 3.960 0.003 0.000 0.318 75 G HA3 0.415 4.377 3.960 0.003 0.000 0.318 75 G C -2.177 172.785 174.900 0.103 0.000 1.188 75 G CA -1.013 44.162 45.100 0.126 0.000 0.944 75 G HN 0.407 nan 8.290 nan 0.000 0.495 76 P HA -0.076 nan 4.420 nan 0.000 0.215 76 P C 2.238 179.566 177.300 0.046 0.000 1.157 76 P CA 1.981 65.108 63.100 0.045 0.000 0.863 76 P CB 0.131 31.822 31.700 -0.015 0.000 0.787 77 A N -0.317 122.559 122.820 0.093 0.000 1.971 77 A HA -0.252 4.070 4.320 0.003 0.000 0.222 77 A C 2.119 179.742 177.584 0.065 0.000 1.182 77 A CA 1.769 53.859 52.037 0.089 0.000 0.649 77 A CB -1.762 17.336 19.000 0.163 0.000 0.818 77 A HN 0.151 nan 8.150 nan 0.000 0.458 78 L N -0.219 121.044 121.223 0.067 0.000 2.042 78 L HA -0.082 4.260 4.340 0.003 0.000 0.210 78 L C 2.409 179.306 176.870 0.045 0.000 1.076 78 L CA 2.335 57.206 54.840 0.051 0.000 0.749 78 L CB -1.254 40.834 42.059 0.049 0.000 0.893 78 L HN 0.333 nan 8.230 nan 0.000 0.432 79 G N -1.879 106.944 108.800 0.039 0.000 2.396 79 G HA2 -0.266 3.696 3.960 0.003 0.000 0.214 79 G HA3 -0.266 3.696 3.960 0.003 0.000 0.214 79 G C 1.456 176.372 174.900 0.027 0.000 1.166 79 G CA 0.582 45.703 45.100 0.034 0.000 0.793 79 G HN 0.511 nan 8.290 nan 0.000 0.533 80 Q N -0.068 119.741 119.800 0.016 0.000 2.152 80 Q HA -0.010 4.331 4.340 0.003 0.000 0.206 80 Q C 1.632 177.644 176.000 0.020 0.000 0.985 80 Q CA 0.885 56.692 55.803 0.007 0.000 0.863 80 Q CB -0.279 28.455 28.738 -0.006 0.000 0.904 80 Q HN 0.448 nan 8.270 nan 0.000 0.422 81 L N 0.997 122.240 121.223 0.032 0.000 2.777 81 L HA 0.108 4.449 4.340 0.003 0.000 0.244 81 L C 0.909 177.808 176.870 0.048 0.000 1.235 81 L CA -0.042 54.820 54.840 0.037 0.000 1.062 81 L CB -0.009 42.074 42.059 0.041 0.000 1.340 81 L HN 0.345 nan 8.230 nan 0.000 0.439 82 I N -2.448 118.151 120.570 0.048 0.000 4.578 82 I HA -0.001 4.170 4.170 0.003 0.000 0.312 82 I C 1.681 177.821 176.117 0.039 0.000 1.224 82 I CA 0.003 61.344 61.300 0.068 0.000 1.318 82 I CB 0.055 38.118 38.000 0.104 0.000 1.388 82 I HN 0.230 nan 8.210 nan 0.000 0.461 83 N N 1.641 120.354 118.700 0.020 0.000 2.223 83 N HA -0.171 4.571 4.740 0.003 0.000 0.185 83 N C 1.589 177.103 175.510 0.005 0.000 1.016 83 N CA 1.363 54.415 53.050 0.003 0.000 0.863 83 N CB 0.049 38.534 38.487 -0.004 0.000 0.983 83 N HN 0.546 nan 8.380 nan 0.000 0.429 84 Q N 0.692 120.501 119.800 0.014 0.000 2.123 84 Q HA 0.110 4.452 4.340 0.003 0.000 0.196 84 Q C 2.320 178.334 176.000 0.023 0.000 0.958 84 Q CA 0.719 56.532 55.803 0.016 0.000 0.841 84 Q CB -0.112 28.637 28.738 0.018 0.000 0.915 84 Q HN 0.278 nan 8.270 nan 0.000 0.455 85 A N 1.513 124.354 122.820 0.035 0.000 1.894 85 A HA -0.261 4.061 4.320 0.003 0.000 0.220 85 A C 0.804 178.412 177.584 0.039 0.000 1.237 85 A CA 1.894 53.960 52.037 0.048 0.000 0.660 85 A CB -0.363 18.684 19.000 0.079 0.000 0.835 85 A HN 0.394 nan 8.150 nan 0.000 0.461 86 Q N -1.712 118.104 119.800 0.027 0.000 3.064 86 Q HA 0.399 4.741 4.340 0.003 0.000 0.258 86 Q C -0.096 175.896 176.000 -0.012 0.000 0.972 86 Q CA 0.501 56.309 55.803 0.009 0.000 0.761 86 Q CB 0.397 29.140 28.738 0.010 0.000 1.281 86 Q HN 0.187 nan 8.270 nan 0.000 0.455 87 T N 0.368 114.919 114.554 -0.005 0.000 3.473 87 T HA 0.038 4.390 4.350 0.003 0.000 0.247 87 T C -0.028 174.663 174.700 -0.015 0.000 1.010 87 T CA 0.607 62.700 62.100 -0.011 0.000 0.940 87 T CB -0.031 68.836 68.868 -0.002 0.000 1.068 87 T HN 0.438 nan 8.240 nan 0.000 0.604 88 D N 0.801 121.185 120.400 -0.027 0.000 2.999 88 D HA 0.063 4.705 4.640 0.003 0.000 0.273 88 D C 2.026 178.283 176.300 -0.072 0.000 1.485 88 D CA 0.560 54.543 54.000 -0.028 0.000 1.101 88 D CB -0.014 40.777 40.800 -0.015 0.000 1.109 88 D HN 0.473 nan 8.370 nan 0.000 0.368 89 I N 1.000 121.487 120.570 -0.138 0.000 2.315 89 I HA -0.207 3.965 4.170 0.003 0.000 0.251 89 I C 2.430 178.423 176.117 -0.207 0.000 1.125 89 I CA 1.231 62.381 61.300 -0.250 0.000 1.392 89 I CB -1.121 36.579 38.000 -0.500 0.000 1.065 89 I HN -0.029 nan 8.210 nan 0.000 0.424 90 L N -0.127 121.007 121.223 -0.147 0.000 2.072 90 L HA -0.083 4.259 4.340 0.003 0.000 0.205 90 L C 2.577 179.409 176.870 -0.063 0.000 1.079 90 L CA 1.394 56.171 54.840 -0.105 0.000 0.752 90 L CB -0.619 41.392 42.059 -0.080 0.000 0.906 90 L HN 0.231 nan 8.230 nan 0.000 0.436 91 S N -0.760 114.912 115.700 -0.046 0.000 2.547 91 S HA -0.014 4.458 4.470 0.003 0.000 0.235 91 S C 1.638 176.236 174.600 -0.002 0.000 0.980 91 S CA 0.805 58.995 58.200 -0.018 0.000 0.941 91 S CB 0.051 63.246 63.200 -0.009 0.000 0.763 91 S HN 0.296 nan 8.310 nan 0.000 0.532 92 L N -0.674 120.536 121.223 -0.022 0.000 2.653 92 L HA 0.273 4.615 4.340 0.003 0.000 0.230 92 L C 1.536 178.402 176.870 -0.006 0.000 1.055 92 L CA 0.325 55.166 54.840 0.002 0.000 0.880 92 L CB 0.254 42.299 42.059 -0.023 0.000 1.195 92 L HN 0.066 nan 8.230 nan 0.000 0.492 93 V N 0.009 119.870 119.914 -0.088 0.000 3.041 93 V HA -0.172 3.950 4.120 0.003 0.000 0.260 93 V C 2.270 178.392 176.094 0.046 0.000 1.105 93 V CA 1.184 63.423 62.300 -0.102 0.000 1.125 93 V CB -0.265 31.447 31.823 -0.184 0.000 0.730 93 V HN 0.349 nan 8.190 nan 0.000 0.479 94 K N 0.535 120.956 120.400 0.034 0.000 2.044 94 K HA -0.205 4.117 4.320 0.003 0.000 0.210 94 K C -0.224 176.425 176.600 0.081 0.000 1.049 94 K CA 2.025 58.335 56.287 0.039 0.000 0.927 94 K CB -0.979 31.529 32.500 0.013 0.000 0.713 94 K HN 0.407 nan 8.250 nan 0.000 0.443 95 P HA -0.164 nan 4.420 nan 0.000 0.214 95 P C 0.781 178.126 177.300 0.074 0.000 1.163 95 P CA 1.475 64.621 63.100 0.077 0.000 0.883 95 P CB -0.137 31.603 31.700 0.066 0.000 0.788 96 Y N -0.749 119.542 120.300 -0.014 0.000 2.151 96 Y HA -0.195 4.357 4.550 0.004 0.000 0.284 96 Y C 2.398 178.293 175.900 -0.008 0.000 1.166 96 Y CA 0.706 58.800 58.100 -0.010 0.000 1.163 96 Y CB -1.214 37.240 38.460 -0.010 0.000 0.974 96 Y HN -0.143 nan 8.280 nan 0.000 0.511 97 L N -0.753 120.565 121.223 0.159 0.000 2.083 97 L HA -0.225 4.116 4.340 0.003 0.000 0.209 97 L C 2.593 179.492 176.870 0.048 0.000 1.083 97 L CA 0.874 55.761 54.840 0.080 0.000 0.752 97 L CB -0.392 41.694 42.059 0.045 0.000 0.899 97 L HN 0.187 nan 8.230 nan 0.000 0.433 98 R N 0.224 120.745 120.500 0.036 0.000 2.070 98 R HA -0.132 4.210 4.340 0.003 0.000 0.232 98 R C 2.636 178.937 176.300 0.003 0.000 1.138 98 R CA 1.846 57.952 56.100 0.011 0.000 0.936 98 R CB -1.163 29.137 30.300 0.000 0.000 0.839 98 R HN 0.503 nan 8.270 nan 0.000 0.429 99 S N 1.397 117.089 115.700 -0.013 0.000 2.359 99 S HA -0.181 4.291 4.470 0.003 0.000 0.223 99 S C 2.024 176.623 174.600 -0.002 0.000 1.039 99 S CA 1.501 59.685 58.200 -0.026 0.000 1.042 99 S CB -0.700 62.458 63.200 -0.070 0.000 0.915 99 S HN 0.245 nan 8.310 nan 0.000 0.439 100 L N 2.043 123.278 121.223 0.020 0.000 2.265 100 L HA 0.259 4.601 4.340 0.003 0.000 0.215 100 L C 2.460 179.350 176.870 0.033 0.000 1.117 100 L CA 1.352 56.212 54.840 0.034 0.000 0.782 100 L CB -1.322 40.773 42.059 0.059 0.000 0.914 100 L HN 0.424 nan 8.230 nan 0.000 0.441 101 A N -1.098 121.739 122.820 0.029 0.000 2.021 101 A HA -0.069 4.253 4.320 0.003 0.000 0.216 101 A C 2.094 179.690 177.584 0.020 0.000 1.163 101 A CA 1.091 53.145 52.037 0.028 0.000 0.676 101 A CB -0.304 18.710 19.000 0.023 0.000 0.818 101 A HN 0.568 nan 8.150 nan 0.000 0.453 102 E N -0.382 119.825 120.200 0.011 0.000 2.170 102 E HA -0.101 4.251 4.350 0.003 0.000 0.191 102 E C 1.890 178.494 176.600 0.007 0.000 0.981 102 E CA 0.813 57.216 56.400 0.006 0.000 0.830 102 E CB -0.036 29.662 29.700 -0.003 0.000 0.775 102 E HN 0.791 nan 8.360 nan 0.000 0.470 103 E N 1.266 121.470 120.200 0.008 0.000 2.001 103 E HA -0.171 4.181 4.350 0.003 0.000 0.195 103 E C 1.964 178.572 176.600 0.013 0.000 1.002 103 E CA 0.939 57.343 56.400 0.007 0.000 0.819 103 E CB -0.009 29.695 29.700 0.006 0.000 0.769 103 E HN 0.157 nan 8.360 nan 0.000 0.454 104 L N 0.298 121.534 121.223 0.021 0.000 2.376 104 L HA -0.054 4.287 4.340 0.003 0.000 0.219 104 L C 0.744 177.632 176.870 0.030 0.000 1.133 104 L CA 0.588 55.444 54.840 0.027 0.000 0.816 104 L CB -0.199 41.883 42.059 0.038 0.000 0.933 104 L HN 0.333 nan 8.230 nan 0.000 0.449 105 D N -0.031 120.386 120.400 0.027 0.000 2.837 105 D HA -0.166 4.476 4.640 0.003 0.000 0.230 105 D C 0.238 176.560 176.300 0.037 0.000 1.152 105 D CA 0.690 54.706 54.000 0.027 0.000 0.736 105 D CB -0.239 40.574 40.800 0.021 0.000 1.084 105 D HN 0.329 nan 8.370 nan 0.000 0.429 106 E N -1.131 119.098 120.200 0.048 0.000 2.396 106 E HA 0.513 4.865 4.350 0.003 0.000 0.251 106 E C -0.187 176.456 176.600 0.073 0.000 0.949 106 E CA -0.705 55.734 56.400 0.065 0.000 0.834 106 E CB 0.915 30.664 29.700 0.081 0.000 1.309 106 E HN -0.019 nan 8.360 nan 0.000 0.405 107 S N 1.090 116.851 115.700 0.101 0.000 2.400 107 S HA 0.232 4.704 4.470 0.003 0.000 0.295 107 S C 0.276 174.972 174.600 0.160 0.000 1.113 107 S CA -0.614 57.659 58.200 0.120 0.000 1.064 107 S CB -0.006 63.299 63.200 0.176 0.000 0.990 107 S HN 0.349 nan 8.310 nan 0.000 0.502 108 V N 2.200 122.178 119.914 0.106 0.000 2.686 108 V HA 0.882 5.004 4.120 0.003 0.000 0.295 108 V C -0.048 176.124 176.094 0.130 0.000 1.057 108 V CA -0.645 61.726 62.300 0.118 0.000 1.012 108 V CB 1.501 33.369 31.823 0.075 0.000 1.006 108 V HN 0.765 nan 8.190 nan 0.000 0.477 109 S N 5.560 121.367 115.700 0.180 0.000 2.733 109 S HA 0.613 5.085 4.470 0.003 0.000 0.294 109 S C -1.038 173.637 174.600 0.126 0.000 1.149 109 S CA -0.686 57.634 58.200 0.201 0.000 1.034 109 S CB 1.297 64.811 63.200 0.523 0.000 1.015 109 S HN 1.464 nan 8.310 nan 0.000 0.486 110 L N 3.802 125.061 121.223 0.059 0.000 2.261 110 L HA 0.836 5.178 4.340 0.003 0.000 0.289 110 L C -0.215 176.679 176.870 0.039 0.000 1.059 110 L CA -0.234 54.625 54.840 0.031 0.000 0.816 110 L CB 0.229 42.267 42.059 -0.034 0.000 1.191 110 L HN 0.985 nan 8.230 nan 0.000 0.431 111 A N 3.678 126.545 122.820 0.078 0.000 2.386 111 A HA 0.791 5.113 4.320 0.003 0.000 0.311 111 A C -0.522 177.118 177.584 0.092 0.000 1.068 111 A CA -0.401 51.676 52.037 0.067 0.000 0.743 111 A CB 1.627 20.682 19.000 0.091 0.000 1.258 111 A HN 0.719 nan 8.150 nan 0.000 0.429 112 S N 0.329 116.057 115.700 0.047 0.000 2.758 112 S HA 0.767 5.239 4.470 0.003 0.000 0.292 112 S C -0.903 173.727 174.600 0.050 0.000 1.131 112 S CA -0.404 57.812 58.200 0.028 0.000 0.997 112 S CB 0.956 64.150 63.200 -0.011 0.000 1.111 112 S HN 1.127 nan 8.310 nan 0.000 0.552 113 L N 1.884 123.121 121.223 0.024 0.000 2.322 113 L HA 0.839 5.181 4.340 0.003 0.000 0.281 113 L C -0.716 176.191 176.870 0.060 0.000 1.014 113 L CA -0.281 54.584 54.840 0.042 0.000 0.815 113 L CB 1.048 43.113 42.059 0.011 0.000 1.247 113 L HN 0.722 nan 8.230 nan 0.000 0.421 114 A N 3.946 126.806 122.820 0.068 0.000 2.457 114 A HA 0.723 5.045 4.320 0.003 0.000 0.283 114 A C 0.359 177.950 177.584 0.011 0.000 1.166 114 A CA 0.084 52.145 52.037 0.040 0.000 0.740 114 A CB 0.345 19.369 19.000 0.040 0.000 1.181 114 A HN 1.607 nan 8.150 nan 0.000 0.446 115 G N 2.628 111.427 108.800 -0.000 0.000 2.578 115 G HA2 -0.281 3.680 3.960 0.003 0.000 0.275 115 G HA3 -0.281 3.680 3.960 0.003 0.000 0.275 115 G C 0.460 175.356 174.900 -0.007 0.000 1.271 115 G CA 0.658 45.753 45.100 -0.007 0.000 0.941 115 G HN 1.475 nan 8.290 nan 0.000 0.564 116 D N 0.953 121.346 120.400 -0.012 0.000 2.338 116 D HA 0.109 4.750 4.640 0.003 0.000 0.239 116 D C 0.753 177.041 176.300 -0.021 0.000 1.095 116 D CA 0.976 54.967 54.000 -0.016 0.000 0.888 116 D CB 0.040 40.830 40.800 -0.017 0.000 0.899 116 D HN 0.618 nan 8.370 nan 0.000 0.525 117 K N 0.334 120.727 120.400 -0.013 0.000 2.477 117 K HA 0.477 4.799 4.320 0.003 0.000 0.255 117 K C -0.242 176.368 176.600 0.017 0.000 0.952 117 K CA -1.035 55.244 56.287 -0.012 0.000 0.826 117 K CB 2.675 35.168 32.500 -0.011 0.000 1.331 117 K HN 0.018 nan 8.250 nan 0.000 0.437 118 I N -0.401 120.181 120.570 0.020 0.000 2.342 118 I HA 0.277 4.449 4.170 0.003 0.000 0.291 118 I C -0.660 175.552 176.117 0.158 0.000 1.010 118 I CA -0.659 60.680 61.300 0.066 0.000 1.308 118 I CB 0.454 38.471 38.000 0.029 0.000 1.400 118 I HN 0.494 nan 8.210 nan 0.000 0.488 119 Y N 7.474 127.789 120.300 0.024 0.000 2.556 119 Y HA 0.369 4.920 4.550 0.002 0.000 0.352 119 Y C -0.313 175.626 175.900 0.065 0.000 1.006 119 Y CA -1.263 56.860 58.100 0.039 0.000 1.277 119 Y CB 0.471 38.948 38.460 0.028 0.000 1.136 119 Y HN 0.478 nan 8.280 nan 0.000 0.523 120 V N 9.319 129.355 119.914 0.203 0.000 2.425 120 V HA -0.089 4.032 4.120 0.003 0.000 0.276 120 V C 1.402 177.382 176.094 -0.189 0.000 1.017 120 V CA 0.473 62.801 62.300 0.046 0.000 1.062 120 V CB 0.104 32.018 31.823 0.152 0.000 0.997 120 V HN 0.878 nan 8.190 nan 0.000 0.476 121 L N 2.732 123.793 121.223 -0.270 0.000 2.162 121 L HA 0.219 4.561 4.340 0.003 0.000 0.205 121 L C 0.952 177.727 176.870 -0.157 0.000 1.086 121 L CA 1.166 55.814 54.840 -0.320 0.000 0.778 121 L CB 0.091 41.996 42.059 -0.257 0.000 0.928 121 L HN 0.666 nan 8.230 nan 0.000 0.446 122 D N -0.929 119.408 120.400 -0.105 0.000 2.609 122 D HA 0.292 4.934 4.640 0.003 0.000 0.239 122 D C -1.356 174.887 176.300 -0.096 0.000 1.229 122 D CA -0.471 53.475 54.000 -0.090 0.000 0.808 122 D CB 2.598 43.350 40.800 -0.079 0.000 1.448 122 D HN -0.150 nan 8.370 nan 0.000 0.433 123 R N 1.297 121.717 120.500 -0.132 0.000 2.707 123 R HA 0.577 4.919 4.340 0.003 0.000 0.272 123 R C -2.101 174.121 176.300 -0.130 0.000 1.011 123 R CA -0.603 55.385 56.100 -0.187 0.000 0.893 123 R CB 0.408 30.438 30.300 -0.449 0.000 1.233 123 R HN 0.320 nan 8.270 nan 0.000 0.464 124 I N 1.562 122.076 120.570 -0.094 0.000 2.468 124 I HA 0.282 4.454 4.170 0.003 0.000 0.285 124 I C -0.294 175.797 176.117 -0.044 0.000 1.039 124 I CA -0.756 60.509 61.300 -0.059 0.000 1.074 124 I CB 2.277 40.264 38.000 -0.022 0.000 1.228 124 I HN 0.365 nan 8.210 nan 0.000 0.436 125 V N 4.939 124.824 119.914 -0.050 0.000 2.583 125 V HA 0.293 4.415 4.120 0.003 0.000 0.287 125 V C 0.631 176.728 176.094 0.005 0.000 1.051 125 V CA -0.607 61.680 62.300 -0.022 0.000 1.010 125 V CB 1.344 33.150 31.823 -0.030 0.000 0.988 125 V HN 0.904 nan 8.190 nan 0.000 0.478 126 S N 3.687 119.403 115.700 0.027 0.000 2.560 126 S HA 0.124 4.596 4.470 0.003 0.000 0.284 126 S C 0.572 175.184 174.600 0.019 0.000 1.327 126 S CA -0.452 57.765 58.200 0.028 0.000 1.055 126 S CB 0.727 63.953 63.200 0.042 0.000 0.868 126 S HN 0.720 nan 8.310 nan 0.000 0.506 127 E N 1.225 121.434 120.200 0.015 0.000 2.463 127 E HA 0.055 4.407 4.350 0.003 0.000 0.191 127 E C 0.332 176.940 176.600 0.013 0.000 1.083 127 E CA 0.037 56.444 56.400 0.011 0.000 0.872 127 E CB 0.044 29.748 29.700 0.007 0.000 0.966 127 E HN 0.599 nan 8.360 nan 0.000 0.491 128 R N 0.570 121.082 120.500 0.018 0.000 2.679 128 R HA 0.088 4.430 4.340 0.003 0.000 0.269 128 R C 1.154 177.465 176.300 0.018 0.000 1.076 128 R CA -0.208 55.903 56.100 0.019 0.000 1.160 128 R CB 0.532 30.846 30.300 0.024 0.000 1.054 128 R HN -0.079 nan 8.270 nan 0.000 0.507 129 E N 0.884 121.093 120.200 0.016 0.000 2.012 129 E HA -0.173 4.179 4.350 0.003 0.000 0.197 129 E C 0.339 176.949 176.600 0.017 0.000 1.007 129 E CA 1.067 57.476 56.400 0.014 0.000 0.816 129 E CB -0.116 29.591 29.700 0.012 0.000 0.762 129 E HN 0.225 nan 8.360 nan 0.000 0.451 130 L N 2.448 123.682 121.223 0.019 0.000 2.401 130 L HA 0.150 4.492 4.340 0.003 0.000 0.283 130 L C 0.068 176.955 176.870 0.028 0.000 1.151 130 L CA 0.160 55.012 54.840 0.021 0.000 0.942 130 L CB -0.405 41.665 42.059 0.018 0.000 1.283 130 L HN 0.044 nan 8.230 nan 0.000 0.442 131 R N 3.122 123.641 120.500 0.032 0.000 2.810 131 R HA 0.891 5.233 4.340 0.003 0.000 0.245 131 R C -1.369 174.965 176.300 0.058 0.000 1.168 131 R CA -1.081 55.045 56.100 0.045 0.000 1.096 131 R CB 1.220 31.544 30.300 0.040 0.000 1.259 131 R HN 0.193 nan 8.270 nan 0.000 0.518 132 V N 1.226 121.194 119.914 0.090 0.000 2.524 132 V HA 0.347 4.468 4.120 0.003 0.000 0.297 132 V C -0.719 175.510 176.094 0.226 0.000 1.035 132 V CA -0.783 61.596 62.300 0.131 0.000 0.867 132 V CB 1.749 33.643 31.823 0.118 0.000 1.004 132 V HN 0.582 nan 8.190 nan 0.000 0.426 133 V N 5.137 125.179 119.914 0.213 0.000 2.815 133 V HA 0.731 4.853 4.120 0.003 0.000 0.314 133 V C -0.819 175.497 176.094 0.370 0.000 1.064 133 V CA -0.713 61.699 62.300 0.186 0.000 0.952 133 V CB 1.829 33.680 31.823 0.047 0.000 1.020 133 V HN 0.837 nan 8.190 nan 0.000 0.439 134 F N 1.747 121.717 119.950 0.034 0.000 3.152 134 F HA 0.686 5.214 4.527 0.003 0.000 0.367 134 F C -3.019 172.806 175.800 0.043 0.000 1.272 134 F CA -2.924 55.105 58.000 0.047 0.000 1.172 134 F CB 0.145 39.188 39.000 0.073 0.000 1.552 134 F HN 0.255 nan 8.300 nan 0.000 0.616 135 P HA 0.020 nan 4.420 nan 0.000 0.268 135 P C 0.525 177.806 177.300 -0.032 0.000 1.189 135 P CA 0.074 63.153 63.100 -0.034 0.000 0.771 135 P CB 0.795 32.507 31.700 0.020 0.000 0.822 136 I N 1.354 121.895 120.570 -0.048 0.000 2.826 136 I HA -0.091 4.081 4.170 0.003 0.000 0.295 136 I C 1.799 177.973 176.117 0.094 0.000 1.213 136 I CA 1.548 62.844 61.300 -0.007 0.000 1.436 136 I CB -0.743 37.252 38.000 -0.009 0.000 1.348 136 I HN 0.790 nan 8.210 nan 0.000 0.570 137 G N 5.943 114.849 108.800 0.176 0.000 2.320 137 G HA2 -0.333 3.629 3.960 0.003 0.000 0.242 137 G HA3 -0.333 3.629 3.960 0.003 0.000 0.242 137 G C 0.560 175.623 174.900 0.272 0.000 1.033 137 G CA 0.090 45.419 45.100 0.383 0.000 0.620 137 G HN 0.659 nan 8.290 nan 0.000 0.517 138 I N 1.775 122.451 120.570 0.177 0.000 3.163 138 I HA -0.048 4.123 4.170 0.003 0.000 0.332 138 I C -0.387 175.823 176.117 0.155 0.000 1.205 138 I CA 0.412 61.803 61.300 0.151 0.000 1.473 138 I CB 0.148 38.257 38.000 0.182 0.000 1.300 138 I HN 0.311 nan 8.210 nan 0.000 0.532 139 N N 6.600 125.357 118.700 0.095 0.000 2.437 139 N HA 0.474 5.216 4.740 0.003 0.000 0.259 139 N C -1.025 174.506 175.510 0.036 0.000 0.983 139 N CA -0.347 52.741 53.050 0.064 0.000 0.937 139 N CB 1.978 40.479 38.487 0.024 0.000 1.122 139 N HN 0.369 nan 8.380 nan 0.000 0.499 140 V N 3.620 123.532 119.914 -0.004 0.000 2.638 140 V HA 0.601 4.722 4.120 0.003 0.000 0.306 140 V C -2.553 173.467 176.094 -0.125 0.000 1.052 140 V CA -2.556 59.688 62.300 -0.093 0.000 0.885 140 V CB 2.246 33.911 31.823 -0.264 0.000 0.999 140 V HN 0.481 nan 8.190 nan 0.000 0.424 141 P HA 0.060 nan 4.420 nan 0.000 0.258 141 P C 0.456 177.687 177.300 -0.116 0.000 1.172 141 P CA 0.736 63.784 63.100 -0.086 0.000 0.762 141 P CB 0.805 32.468 31.700 -0.063 0.000 0.764 142 A N 4.765 127.539 122.820 -0.077 0.000 2.121 142 A HA -0.035 4.287 4.320 0.003 0.000 0.218 142 A C 1.830 179.372 177.584 -0.070 0.000 1.154 142 A CA 1.477 53.469 52.037 -0.074 0.000 0.679 142 A CB -0.888 18.087 19.000 -0.041 0.000 0.795 142 A HN 0.526 nan 8.150 nan 0.000 0.458 143 A N -1.454 121.329 122.820 -0.061 0.000 2.276 143 A HA 0.535 4.857 4.320 0.003 0.000 0.212 143 A C 1.401 178.953 177.584 -0.054 0.000 1.230 143 A CA 1.047 53.056 52.037 -0.047 0.000 0.844 143 A CB -0.493 18.488 19.000 -0.032 0.000 0.860 143 A HN 1.139 nan 8.150 nan 0.000 0.486 144 A N -1.300 121.469 122.820 -0.085 0.000 2.710 144 A HA 0.364 4.686 4.320 0.003 0.000 0.212 144 A C 0.772 178.284 177.584 -0.121 0.000 1.358 144 A CA 0.787 52.776 52.037 -0.081 0.000 1.048 144 A CB -0.076 18.889 19.000 -0.059 0.000 1.345 144 A HN 0.553 nan 8.150 nan 0.000 0.583 145 T N -2.827 111.621 114.554 -0.176 0.000 2.856 145 T HA 0.676 5.028 4.350 0.003 0.000 0.283 145 T C 1.200 175.823 174.700 -0.129 0.000 1.008 145 T CA 0.069 62.053 62.100 -0.193 0.000 0.997 145 T CB 1.777 70.466 68.868 -0.298 0.000 0.992 145 T HN 0.750 nan 8.240 nan 0.000 0.454 146 A N 2.562 125.306 122.820 -0.126 0.000 1.869 146 A HA 0.021 4.343 4.320 0.003 0.000 0.218 146 A C 2.638 180.195 177.584 -0.046 0.000 1.203 146 A CA 2.395 54.385 52.037 -0.077 0.000 0.638 146 A CB -1.604 17.349 19.000 -0.078 0.000 0.831 146 A HN 1.430 nan 8.150 nan 0.000 0.450 147 A N -0.866 121.926 122.820 -0.046 0.000 1.958 147 A HA -0.038 4.284 4.320 0.003 0.000 0.221 147 A C 2.444 180.013 177.584 -0.025 0.000 1.178 147 A CA 2.454 54.480 52.037 -0.018 0.000 0.642 147 A CB -1.529 17.468 19.000 -0.005 0.000 0.816 147 A HN 0.915 nan 8.150 nan 0.000 0.453 148 G N -0.568 108.201 108.800 -0.052 0.000 2.414 148 G HA2 -0.213 3.749 3.960 0.003 0.000 0.215 148 G HA3 -0.213 3.749 3.960 0.003 0.000 0.215 148 G C 1.651 176.529 174.900 -0.037 0.000 1.188 148 G CA 1.052 46.123 45.100 -0.048 0.000 0.783 148 G HN 0.594 nan 8.290 nan 0.000 0.537 149 K N 0.022 120.397 120.400 -0.040 0.000 2.020 149 K HA -0.091 4.231 4.320 0.003 0.000 0.212 149 K C 2.550 179.135 176.600 -0.025 0.000 1.050 149 K CA 1.370 57.640 56.287 -0.029 0.000 0.929 149 K CB -0.583 31.903 32.500 -0.025 0.000 0.714 149 K HN 0.182 nan 8.250 nan 0.000 0.443 150 V N 2.006 121.906 119.914 -0.023 0.000 2.282 150 V HA -0.263 3.859 4.120 0.003 0.000 0.249 150 V C 2.265 178.332 176.094 -0.045 0.000 1.057 150 V CA 1.762 64.044 62.300 -0.030 0.000 1.032 150 V CB -0.445 31.367 31.823 -0.019 0.000 0.645 150 V HN 0.298 nan 8.190 nan 0.000 0.447 151 L N -1.151 120.053 121.223 -0.030 0.000 2.191 151 L HA -0.182 4.160 4.340 0.003 0.000 0.212 151 L C 2.311 179.172 176.870 -0.015 0.000 1.103 151 L CA 0.936 55.763 54.840 -0.023 0.000 0.769 151 L CB -0.444 41.612 42.059 -0.005 0.000 0.908 151 L HN 0.311 nan 8.230 nan 0.000 0.438 152 L N -0.461 120.751 121.223 -0.018 0.000 2.131 152 L HA -0.048 4.294 4.340 0.003 0.000 0.206 152 L C 2.753 179.615 176.870 -0.014 0.000 1.087 152 L CA 1.708 56.541 54.840 -0.011 0.000 0.767 152 L CB -1.108 40.942 42.059 -0.014 0.000 0.917 152 L HN 0.125 nan 8.230 nan 0.000 0.441 153 A N -0.146 122.657 122.820 -0.029 0.000 1.892 153 A HA -0.133 4.189 4.320 0.003 0.000 0.218 153 A C 1.839 179.398 177.584 -0.041 0.000 1.188 153 A CA 1.551 53.567 52.037 -0.035 0.000 0.631 153 A CB -0.981 17.992 19.000 -0.045 0.000 0.822 153 A HN 0.321 nan 8.150 nan 0.000 0.447 154 A N -0.910 121.863 122.820 -0.078 0.000 3.077 154 A HA 0.524 4.845 4.320 0.003 0.000 0.255 154 A C -0.237 177.388 177.584 0.069 0.000 1.728 154 A CA 0.080 52.059 52.037 -0.097 0.000 1.383 154 A CB -0.914 17.826 19.000 -0.434 0.000 1.097 154 A HN 0.616 nan 8.150 nan 0.000 0.634 155 L N 0.393 121.649 121.223 0.055 0.000 2.482 155 L HA 0.556 4.898 4.340 0.003 0.000 0.263 155 L C -2.728 174.167 176.870 0.043 0.000 0.957 155 L CA -1.682 53.199 54.840 0.067 0.000 0.836 155 L CB 2.089 44.173 42.059 0.043 0.000 1.324 155 L HN 0.048 nan 8.230 nan 0.000 0.406 156 P HA 0.055 nan 4.420 nan 0.000 0.261 156 P C -0.287 177.023 177.300 0.016 0.000 1.165 156 P CA 0.323 63.438 63.100 0.026 0.000 0.759 156 P CB 0.442 32.153 31.700 0.019 0.000 0.772 157 D N 1.613 122.020 120.400 0.013 0.000 2.389 157 D HA -0.128 4.513 4.640 0.003 0.000 0.221 157 D C 1.905 178.208 176.300 0.006 0.000 0.974 157 D CA 1.673 55.678 54.000 0.008 0.000 0.923 157 D CB 0.056 40.861 40.800 0.007 0.000 0.892 157 D HN 0.586 nan 8.370 nan 0.000 0.518 158 E N -0.307 119.897 120.200 0.006 0.000 2.201 158 E HA 0.003 4.355 4.350 0.003 0.000 0.193 158 E C 2.094 178.696 176.600 0.003 0.000 0.957 158 E CA 0.802 57.204 56.400 0.004 0.000 0.858 158 E CB -0.826 28.875 29.700 0.003 0.000 0.816 158 E HN 0.185 nan 8.360 nan 0.000 0.475 159 T N 0.844 115.401 114.554 0.005 0.000 2.851 159 T HA -0.010 4.341 4.350 0.003 0.000 0.262 159 T C 1.910 176.611 174.700 0.003 0.000 1.043 159 T CA 1.074 63.176 62.100 0.003 0.000 1.140 159 T CB -0.237 68.634 68.868 0.004 0.000 0.872 159 T HN 0.226 nan 8.240 nan 0.000 0.446 160 L N 1.393 122.619 121.223 0.005 0.000 2.265 160 L HA -0.007 4.335 4.340 0.003 0.000 0.215 160 L C 2.271 179.141 176.870 -0.000 0.000 1.117 160 L CA 1.647 56.488 54.840 0.003 0.000 0.782 160 L CB -0.639 41.423 42.059 0.004 0.000 0.914 160 L HN 0.121 nan 8.230 nan 0.000 0.441 161 Q N -0.780 119.020 119.800 -0.000 0.000 2.137 161 Q HA 0.044 4.386 4.340 0.003 0.000 0.198 161 Q C 2.186 178.184 176.000 -0.003 0.000 0.960 161 Q CA 1.492 57.294 55.803 -0.002 0.000 0.847 161 Q CB -0.179 28.558 28.738 -0.001 0.000 0.915 161 Q HN 0.544 nan 8.270 nan 0.000 0.448 162 A N 0.205 123.024 122.820 -0.002 0.000 1.930 162 A HA 0.015 4.337 4.320 0.003 0.000 0.217 162 A C 2.158 179.739 177.584 -0.005 0.000 1.175 162 A CA 1.448 53.483 52.037 -0.004 0.000 0.627 162 A CB -0.936 18.062 19.000 -0.004 0.000 0.815 162 A HN 0.449 nan 8.150 nan 0.000 0.443 163 A N -0.977 121.841 122.820 -0.004 0.000 2.216 163 A HA 0.256 4.578 4.320 0.003 0.000 0.214 163 A C 1.063 178.642 177.584 -0.007 0.000 1.160 163 A CA 0.760 52.794 52.037 -0.006 0.000 0.725 163 A CB -0.418 18.579 19.000 -0.005 0.000 0.784 163 A HN 0.439 nan 8.150 nan 0.000 0.472 164 L N -0.896 120.323 121.223 -0.006 0.000 2.960 164 L HA 0.293 4.635 4.340 0.003 0.000 0.274 164 L C 1.184 178.051 176.870 -0.006 0.000 1.327 164 L CA -0.177 54.659 54.840 -0.007 0.000 0.860 164 L CB 0.766 42.820 42.059 -0.007 0.000 1.239 164 L HN 0.245 nan 8.230 nan 0.000 0.551 165 G N -0.237 108.559 108.800 -0.006 0.000 3.262 165 G HA2 0.418 4.379 3.960 0.003 0.000 0.228 165 G HA3 0.418 4.379 3.960 0.003 0.000 0.228 165 G C 0.269 175.166 174.900 -0.005 0.000 1.197 165 G CA 0.882 45.979 45.100 -0.005 0.000 0.819 165 G HN 0.477 nan 8.290 nan 0.000 0.531 166 E N -0.663 119.534 120.200 -0.005 0.000 2.430 166 E HA 0.578 4.930 4.350 0.003 0.000 0.279 166 E C -0.884 175.713 176.600 -0.005 0.000 1.003 166 E CA -1.017 55.380 56.400 -0.005 0.000 0.801 166 E CB 0.292 29.989 29.700 -0.005 0.000 1.313 166 E HN 0.064 nan 8.360 nan 0.000 0.459 167 Q N 1.136 120.933 119.800 -0.004 0.000 2.275 167 Q HA 0.288 4.629 4.340 0.003 0.000 0.293 167 Q C -0.145 175.852 176.000 -0.005 0.000 1.129 167 Q CA 0.026 55.826 55.803 -0.004 0.000 0.971 167 Q CB -0.702 28.035 28.738 -0.003 0.000 1.098 167 Q HN 0.528 nan 8.270 nan 0.000 0.386 168 L N 5.660 126.879 121.223 -0.006 0.000 2.536 168 L HA 0.007 4.349 4.340 0.003 0.000 0.294 168 L C -1.672 175.194 176.870 -0.007 0.000 1.257 168 L CA -0.526 54.309 54.840 -0.008 0.000 0.850 168 L CB -0.671 41.382 42.059 -0.009 0.000 1.105 168 L HN 0.571 nan 8.230 nan 0.000 0.517 169 P HA 0.021 nan 4.420 nan 0.000 0.265 169 P C -0.348 176.951 177.300 -0.002 0.000 1.187 169 P CA -0.033 63.064 63.100 -0.005 0.000 0.766 169 P CB 0.537 32.232 31.700 -0.009 0.000 0.820 170 V N 0.693 120.608 119.914 0.003 0.000 2.592 170 V HA 0.186 4.308 4.120 0.003 0.000 0.278 170 V C 1.372 177.472 176.094 0.011 0.000 1.087 170 V CA -0.255 62.047 62.300 0.004 0.000 1.282 170 V CB -0.354 31.470 31.823 0.002 0.000 1.543 170 V HN 0.333 nan 8.190 nan 0.000 0.606 171 L N 1.437 122.673 121.223 0.021 0.000 2.349 171 L HA 0.008 4.350 4.340 0.003 0.000 0.220 171 L C 1.486 178.369 176.870 0.022 0.000 1.130 171 L CA 1.923 56.784 54.840 0.035 0.000 0.791 171 L CB -0.650 41.459 42.059 0.083 0.000 0.918 171 L HN 0.939 nan 8.230 nan 0.000 0.444 172 T N -7.674 106.888 114.554 0.013 0.000 2.598 172 T HA 0.177 4.529 4.350 0.003 0.000 0.289 172 T C 0.569 175.268 174.700 -0.001 0.000 1.056 172 T CA 0.080 62.181 62.100 0.001 0.000 1.088 172 T CB 1.473 70.338 68.868 -0.004 0.000 1.519 172 T HN -0.225 nan 8.240 nan 0.000 0.488 173 S N -0.352 115.345 115.700 -0.005 0.000 2.371 173 S HA 0.069 4.541 4.470 0.003 0.000 0.219 173 S C 1.340 175.937 174.600 -0.004 0.000 1.040 173 S CA 0.925 59.122 58.200 -0.005 0.000 0.958 173 S CB -0.986 62.211 63.200 -0.006 0.000 0.860 173 S HN 0.678 nan 8.310 nan 0.000 0.487 174 N N 1.328 120.024 118.700 -0.006 0.000 2.434 174 N HA 0.127 4.869 4.740 0.003 0.000 0.196 174 N C -0.141 175.366 175.510 -0.005 0.000 1.183 174 N CA 0.115 53.161 53.050 -0.006 0.000 0.849 174 N CB 0.127 38.610 38.487 -0.008 0.000 0.992 174 N HN 0.294 nan 8.380 nan 0.000 0.460 175 T N 0.950 115.502 114.554 -0.003 0.000 2.855 175 T HA 0.116 4.468 4.350 0.003 0.000 0.314 175 T C 0.329 175.027 174.700 -0.005 0.000 1.077 175 T CA -0.048 62.050 62.100 -0.003 0.000 1.095 175 T CB 0.585 69.453 68.868 0.000 0.000 0.987 175 T HN -0.064 nan 8.240 nan 0.000 0.546 176 L N 1.172 122.391 121.223 -0.007 0.000 2.399 176 L HA 0.615 4.956 4.340 0.003 0.000 0.265 176 L C 1.156 178.022 176.870 -0.005 0.000 1.089 176 L CA -0.259 54.577 54.840 -0.006 0.000 0.802 176 L CB 0.422 42.476 42.059 -0.008 0.000 1.180 176 L HN 0.794 nan 8.230 nan 0.000 0.454 177 G N -0.299 108.498 108.800 -0.004 0.000 2.510 177 G HA2 0.529 4.491 3.960 0.003 0.000 0.280 177 G HA3 0.529 4.491 3.960 0.003 0.000 0.280 177 G C 0.847 175.744 174.900 -0.004 0.000 1.386 177 G CA 0.142 45.240 45.100 -0.004 0.000 1.047 177 G HN 0.685 nan 8.290 nan 0.000 0.527 178 R N -0.664 119.834 120.500 -0.004 0.000 2.065 178 R HA 0.057 4.399 4.340 0.003 0.000 0.224 178 R C 2.381 178.679 176.300 -0.003 0.000 1.161 178 R CA 2.001 58.098 56.100 -0.004 0.000 0.923 178 R CB -1.526 28.772 30.300 -0.003 0.000 0.822 178 R HN 0.492 nan 8.270 nan 0.000 0.437 179 K N 0.333 120.731 120.400 -0.002 0.000 2.020 179 K HA -0.114 4.208 4.320 0.003 0.000 0.212 179 K C 2.465 179.064 176.600 -0.002 0.000 1.050 179 K CA 1.647 57.932 56.287 -0.002 0.000 0.929 179 K CB -0.831 31.669 32.500 -0.001 0.000 0.714 179 K HN 0.489 nan 8.250 nan 0.000 0.443 180 A N 1.487 124.306 122.820 -0.002 0.000 1.940 180 A HA -0.222 4.100 4.320 0.003 0.000 0.221 180 A C 2.249 179.832 177.584 -0.002 0.000 1.190 180 A CA 1.777 53.813 52.037 -0.001 0.000 0.647 180 A CB -0.629 18.370 19.000 -0.002 0.000 0.821 180 A HN 0.267 nan 8.150 nan 0.000 0.457 181 L N -0.505 120.716 121.223 -0.004 0.000 2.023 181 L HA -0.053 4.288 4.340 0.003 0.000 0.205 181 L C 2.403 179.270 176.870 -0.005 0.000 1.073 181 L CA 1.751 56.588 54.840 -0.006 0.000 0.745 181 L CB -0.435 41.620 42.059 -0.008 0.000 0.900 181 L HN 0.146 nan 8.230 nan 0.000 0.435 182 V N 0.440 120.352 119.914 -0.004 0.000 2.439 182 V HA -0.349 3.773 4.120 0.003 0.000 0.253 182 V C 2.667 178.760 176.094 -0.002 0.000 1.074 182 V CA 1.672 63.970 62.300 -0.003 0.000 1.076 182 V CB -0.992 30.830 31.823 -0.002 0.000 0.664 182 V HN 0.424 nan 8.190 nan 0.000 0.461 183 K N 0.108 120.507 120.400 -0.002 0.000 1.965 183 K HA -0.180 4.142 4.320 0.003 0.000 0.214 183 K C 2.133 178.733 176.600 -0.000 0.000 1.046 183 K CA 1.630 57.916 56.287 -0.000 0.000 0.944 183 K CB -0.814 31.686 32.500 0.001 0.000 0.726 183 K HN 0.521 nan 8.250 nan 0.000 0.441 184 Q N 0.721 120.521 119.800 0.000 0.000 2.197 184 Q HA -0.095 4.246 4.340 0.003 0.000 0.207 184 Q C 2.232 178.231 176.000 -0.001 0.000 0.984 184 Q CA 0.867 56.671 55.803 0.002 0.000 0.869 184 Q CB -0.267 28.473 28.738 0.003 0.000 0.906 184 Q HN 0.270 nan 8.270 nan 0.000 0.426 185 L N 0.040 121.261 121.223 -0.004 0.000 2.197 185 L HA -0.260 4.082 4.340 0.003 0.000 0.215 185 L C 2.249 179.114 176.870 -0.008 0.000 1.095 185 L CA 0.989 55.825 54.840 -0.007 0.000 0.764 185 L CB -0.291 41.764 42.059 -0.007 0.000 0.897 185 L HN 0.178 nan 8.230 nan 0.000 0.436 186 S N -1.033 114.664 115.700 -0.005 0.000 2.371 186 S HA -0.090 4.382 4.470 0.003 0.000 0.219 186 S C 1.707 176.305 174.600 -0.005 0.000 1.040 186 S CA 0.387 58.584 58.200 -0.005 0.000 0.958 186 S CB -0.018 63.180 63.200 -0.003 0.000 0.860 186 S HN 0.382 nan 8.310 nan 0.000 0.487 187 E N 1.046 121.245 120.200 -0.002 0.000 2.108 187 E HA -0.210 4.142 4.350 0.003 0.000 0.203 187 E C 2.256 178.856 176.600 -0.000 0.000 1.022 187 E CA 1.898 58.298 56.400 0.001 0.000 0.823 187 E CB -0.553 29.150 29.700 0.005 0.000 0.744 187 E HN 0.542 nan 8.360 nan 0.000 0.456 188 V N -0.907 119.007 119.914 -0.001 0.000 2.515 188 V HA -0.190 3.931 4.120 0.003 0.000 0.250 188 V C 2.107 178.192 176.094 -0.016 0.000 1.058 188 V CA 1.467 63.765 62.300 -0.004 0.000 1.064 188 V CB -0.570 31.250 31.823 -0.004 0.000 0.675 188 V HN 0.120 nan 8.190 nan 0.000 0.461 189 R N 0.171 120.660 120.500 -0.019 0.000 2.083 189 R HA -0.175 4.167 4.340 0.003 0.000 0.237 189 R C 2.564 178.852 176.300 -0.021 0.000 1.137 189 R CA 2.422 58.506 56.100 -0.027 0.000 0.951 189 R CB -0.466 29.822 30.300 -0.021 0.000 0.851 189 R HN 0.666 nan 8.270 nan 0.000 0.434 190 Q N 0.126 119.919 119.800 -0.013 0.000 1.917 190 Q HA -0.145 4.197 4.340 0.003 0.000 0.205 190 Q C 2.309 178.304 176.000 -0.009 0.000 0.988 190 Q CA 2.091 57.888 55.803 -0.009 0.000 0.851 190 Q CB -0.235 28.500 28.738 -0.005 0.000 0.916 190 Q HN 0.379 nan 8.270 nan 0.000 0.424 191 S N -0.797 114.899 115.700 -0.006 0.000 2.419 191 S HA -0.084 4.387 4.470 0.003 0.000 0.235 191 S C 1.635 176.231 174.600 -0.007 0.000 1.019 191 S CA 1.080 59.277 58.200 -0.005 0.000 0.982 191 S CB -0.364 62.835 63.200 -0.001 0.000 0.789 191 S HN 0.700 nan 8.310 nan 0.000 0.490 192 G N 0.148 108.941 108.800 -0.011 0.000 2.199 192 G HA2 -0.258 3.703 3.960 0.003 0.000 0.254 192 G HA3 -0.258 3.703 3.960 0.003 0.000 0.254 192 G C 0.231 175.127 174.900 -0.008 0.000 0.982 192 G CA 0.523 45.613 45.100 -0.017 0.000 0.632 192 G HN 1.680 nan 8.290 nan 0.000 0.529 193 V N -2.639 117.278 119.914 0.005 0.000 3.113 193 V HA 1.047 5.168 4.120 0.003 0.000 0.316 193 V C 0.056 176.176 176.094 0.044 0.000 1.125 193 V CA -0.329 61.987 62.300 0.027 0.000 1.026 193 V CB 1.836 33.676 31.823 0.029 0.000 1.080 193 V HN 1.991 nan 8.190 nan 0.000 0.444 194 A N 1.380 124.248 122.820 0.079 0.000 2.539 194 A HA 0.962 5.284 4.320 0.003 0.000 0.296 194 A C -0.363 177.319 177.584 0.163 0.000 1.073 194 A CA -0.029 52.059 52.037 0.085 0.000 0.700 194 A CB 1.798 20.818 19.000 0.034 0.000 1.296 194 A HN 2.102 nan 8.150 nan 0.000 0.405 195 S N -0.116 115.668 115.700 0.140 0.000 2.600 195 S HA 0.797 5.269 4.470 0.003 0.000 0.300 195 S C -1.178 173.376 174.600 -0.077 0.000 1.087 195 S CA -0.427 57.861 58.200 0.146 0.000 0.965 195 S CB 1.893 65.290 63.200 0.329 0.000 1.089 195 S HN 0.896 nan 8.310 nan 0.000 0.496 196 D N 0.620 120.845 120.400 -0.292 0.000 2.616 196 D HA 0.410 5.052 4.640 0.003 0.000 0.238 196 D C -1.444 174.705 176.300 -0.252 0.000 1.354 196 D CA -0.393 53.471 54.000 -0.226 0.000 0.970 196 D CB 0.778 41.447 40.800 -0.218 0.000 1.369 196 D HN 0.613 nan 8.370 nan 0.000 0.585 197 L N 3.621 124.771 121.223 -0.122 0.000 2.324 197 L HA 0.422 4.763 4.340 0.003 0.000 0.274 197 L C -0.433 176.405 176.870 -0.054 0.000 1.012 197 L CA -0.932 53.859 54.840 -0.081 0.000 0.859 197 L CB 1.349 43.396 42.059 -0.020 0.000 1.224 197 L HN 0.418 nan 8.230 nan 0.000 0.429 198 D N 2.060 122.424 120.400 -0.061 0.000 2.689 198 D HA -0.190 4.452 4.640 0.003 0.000 0.237 198 D C 0.669 176.951 176.300 -0.029 0.000 1.148 198 D CA 1.173 55.146 54.000 -0.044 0.000 0.656 198 D CB -0.495 40.286 40.800 -0.031 0.000 1.050 198 D HN 0.726 nan 8.370 nan 0.000 0.426 199 E N -1.772 118.415 120.200 -0.022 0.000 2.474 199 E HA 0.052 4.404 4.350 0.003 0.000 0.215 199 E C 1.458 178.086 176.600 0.048 0.000 0.867 199 E CA -0.187 56.212 56.400 -0.001 0.000 1.135 199 E CB 0.522 30.213 29.700 -0.015 0.000 1.147 199 E HN 0.615 nan 8.360 nan 0.000 0.534 200 H N 0.061 119.082 119.070 -0.081 0.000 2.406 200 H HA 0.294 4.852 4.556 0.003 0.000 0.304 200 H C 0.115 175.404 175.328 -0.065 0.000 1.042 200 H CA 0.554 56.554 56.048 -0.080 0.000 1.360 200 H CB 0.822 30.515 29.762 -0.114 0.000 1.448 200 H HN -0.089 nan 8.280 nan 0.000 0.553 201 I N 2.128 122.589 120.570 -0.183 0.000 2.649 201 I HA 0.065 4.237 4.170 0.003 0.000 0.289 201 I C -1.266 174.775 176.117 -0.127 0.000 1.222 201 I CA -0.949 60.213 61.300 -0.229 0.000 1.046 201 I CB 2.420 40.188 38.000 -0.388 0.000 1.272 201 I HN 0.075 nan 8.210 nan 0.000 0.425 202 D N 5.727 126.077 120.400 -0.083 0.000 2.455 202 D HA 0.223 4.865 4.640 0.003 0.000 0.265 202 D C 1.102 177.368 176.300 -0.057 0.000 1.284 202 D CA 1.625 55.591 54.000 -0.056 0.000 0.944 202 D CB 0.865 41.642 40.800 -0.039 0.000 1.121 202 D HN 1.002 nan 8.370 nan 0.000 0.525 203 G N 1.191 109.960 108.800 -0.052 0.000 2.284 203 G HA2 -0.201 3.760 3.960 0.003 0.000 0.201 203 G HA3 -0.201 3.760 3.960 0.003 0.000 0.201 203 G C 0.106 174.975 174.900 -0.052 0.000 0.998 203 G CA -0.004 45.070 45.100 -0.043 0.000 0.651 203 G HN 0.572 nan 8.290 nan 0.000 0.489 204 V N 1.203 121.070 119.914 -0.079 0.000 2.630 204 V HA 0.864 4.985 4.120 0.003 0.000 0.305 204 V C -0.341 175.685 176.094 -0.113 0.000 1.046 204 V CA 0.171 62.416 62.300 -0.092 0.000 0.934 204 V CB 2.039 33.786 31.823 -0.127 0.000 1.003 204 V HN 0.524 nan 8.190 nan 0.000 0.451 205 S N 3.348 118.962 115.700 -0.143 0.000 2.541 205 S HA 0.781 5.253 4.470 0.003 0.000 0.280 205 S C -0.933 173.433 174.600 -0.391 0.000 1.112 205 S CA -0.565 57.471 58.200 -0.272 0.000 0.925 205 S CB 1.918 64.971 63.200 -0.246 0.000 1.067 205 S HN 1.131 nan 8.310 nan 0.000 0.479 206 S N 1.514 116.857 115.700 -0.595 0.000 2.540 206 S HA 0.858 5.330 4.470 0.003 0.000 0.275 206 S C -1.418 172.769 174.600 -0.688 0.000 1.123 206 S CA -0.740 57.165 58.200 -0.491 0.000 0.907 206 S CB 0.675 63.715 63.200 -0.267 0.000 1.081 206 S HN 0.400 nan 8.310 nan 0.000 0.476 207 F N 0.714 120.659 119.950 -0.007 0.000 2.563 207 F HA 0.908 5.437 4.527 0.003 0.000 0.316 207 F C 0.384 176.184 175.800 -0.000 0.000 1.076 207 F CA -0.564 57.434 58.000 -0.004 0.000 0.921 207 F CB 2.335 41.336 39.000 0.002 0.000 1.209 207 F HN 1.049 nan 8.300 nan 0.000 0.462 208 A N 0.878 123.805 122.820 0.178 0.000 2.572 208 A HA 0.777 5.099 4.320 0.003 0.000 0.295 208 A C -1.155 176.472 177.584 0.072 0.000 1.072 208 A CA -0.718 51.377 52.037 0.097 0.000 0.691 208 A CB 1.967 20.995 19.000 0.047 0.000 1.291 208 A HN 0.678 nan 8.150 nan 0.000 0.404 209 T N 0.890 115.475 114.554 0.051 0.000 2.900 209 T HA 0.554 4.906 4.350 0.003 0.000 0.295 209 T C -0.513 174.195 174.700 0.013 0.000 1.044 209 T CA -0.381 61.735 62.100 0.026 0.000 0.995 209 T CB 0.749 69.632 68.868 0.026 0.000 1.072 209 T HN 0.933 nan 8.240 nan 0.000 0.473 210 L N 3.654 124.866 121.223 -0.017 0.000 2.475 210 L HA 0.597 4.939 4.340 0.003 0.000 0.250 210 L C -0.609 176.255 176.870 -0.010 0.000 1.224 210 L CA 0.199 55.014 54.840 -0.042 0.000 0.821 210 L CB 0.273 42.256 42.059 -0.127 0.000 1.141 210 L HN 0.697 nan 8.230 nan 0.000 0.494 211 L N 2.371 123.600 121.223 0.010 0.000 2.511 211 L HA 0.227 4.568 4.340 0.003 0.000 0.252 211 L C -0.861 176.081 176.870 0.119 0.000 1.542 211 L CA -0.434 54.444 54.840 0.062 0.000 0.822 211 L CB 0.787 42.904 42.059 0.097 0.000 1.050 211 L HN 0.529 nan 8.230 nan 0.000 0.516 212 D N 2.705 123.143 120.400 0.063 0.000 2.455 212 D HA 0.040 4.682 4.640 0.003 0.000 0.265 212 D C 0.149 176.584 176.300 0.224 0.000 1.284 212 D CA 0.659 54.773 54.000 0.191 0.000 0.944 212 D CB 0.734 41.597 40.800 0.104 0.000 1.121 212 D HN 0.445 nan 8.370 nan 0.000 0.525 213 T N 0.812 115.532 114.554 0.276 0.000 2.907 213 T HA 0.290 4.642 4.350 0.003 0.000 0.290 213 T C 1.105 175.907 174.700 0.171 0.000 1.066 213 T CA -0.860 61.363 62.100 0.205 0.000 1.012 213 T CB 0.775 69.735 68.868 0.153 0.000 1.184 213 T HN 0.381 nan 8.240 nan 0.000 0.522 214 Y N 0.468 120.814 120.300 0.075 0.000 2.509 214 Y HA 0.284 4.834 4.550 0.000 0.000 0.293 214 Y C 1.471 177.400 175.900 0.047 0.000 1.133 214 Y CA 0.303 58.427 58.100 0.040 0.000 1.283 214 Y CB -0.274 38.201 38.460 0.026 0.000 1.001 214 Y HN 0.383 nan 8.280 nan 0.000 0.555 215 L N 0.911 121.710 121.223 -0.705 0.000 2.554 215 L HA 0.419 4.760 4.340 0.003 0.000 0.226 215 L C 1.050 177.868 176.870 -0.087 0.000 1.137 215 L CA 0.919 55.437 54.840 -0.537 0.000 0.863 215 L CB -0.464 41.297 42.059 -0.498 0.000 0.985 215 L HN 0.678 nan 8.230 nan 0.000 0.451 216 G N -2.414 106.345 108.800 -0.068 0.000 2.315 216 G HA2 -0.077 3.885 3.960 0.003 0.000 0.296 216 G HA3 -0.077 3.885 3.960 0.003 0.000 0.296 216 G C -1.557 173.281 174.900 -0.103 0.000 1.289 216 G CA -0.859 44.103 45.100 -0.230 0.000 0.996 216 G HN -0.237 nan 8.290 nan 0.000 0.487 217 Y N 1.201 121.299 120.300 -0.336 0.000 2.504 217 Y HA 0.657 5.210 4.550 0.006 0.000 0.339 217 Y C 0.082 175.764 175.900 -0.364 0.000 0.974 217 Y CA -1.353 56.613 58.100 -0.224 0.000 1.232 217 Y CB 0.089 38.466 38.460 -0.138 0.000 1.108 217 Y HN 0.436 nan 8.280 nan 0.000 0.509 218 Y N 0.194 120.558 120.300 0.105 0.000 2.534 218 Y HA 0.560 5.111 4.550 0.002 0.000 0.329 218 Y C 0.339 176.243 175.900 0.006 0.000 1.154 218 Y CA -1.059 57.058 58.100 0.028 0.000 1.192 218 Y CB 1.775 40.228 38.460 -0.013 0.000 1.275 218 Y HN 0.380 nan 8.280 nan 0.000 0.491 219 S N 1.995 117.791 115.700 0.160 0.000 2.519 219 S HA 0.597 5.069 4.470 0.003 0.000 0.309 219 S C -1.515 173.135 174.600 0.084 0.000 1.100 219 S CA -0.761 57.490 58.200 0.085 0.000 1.059 219 S CB 1.336 64.564 63.200 0.046 0.000 1.008 219 S HN 0.560 nan 8.310 nan 0.000 0.478 220 L N 3.641 124.904 121.223 0.066 0.000 2.265 220 L HA 0.874 5.216 4.340 0.003 0.000 0.289 220 L C -0.198 176.716 176.870 0.073 0.000 1.033 220 L CA -0.314 54.565 54.840 0.064 0.000 0.814 220 L CB 0.505 42.593 42.059 0.050 0.000 1.203 220 L HN 1.059 nan 8.230 nan 0.000 0.423 221 A N 5.556 128.430 122.820 0.090 0.000 2.435 221 A HA 0.919 5.240 4.320 0.003 0.000 0.296 221 A C -1.325 176.333 177.584 0.123 0.000 1.147 221 A CA -0.628 51.467 52.037 0.096 0.000 0.775 221 A CB 1.411 20.448 19.000 0.063 0.000 1.340 221 A HN 0.523 nan 8.150 nan 0.000 0.427 222 I N 1.136 121.784 120.570 0.130 0.000 2.499 222 I HA 0.434 4.606 4.170 0.003 0.000 0.288 222 I C -0.885 175.297 176.117 0.107 0.000 1.048 222 I CA -0.566 60.822 61.300 0.146 0.000 1.062 222 I CB 1.212 39.311 38.000 0.164 0.000 1.238 222 I HN 0.276 nan 8.210 nan 0.000 0.426 223 V N 7.390 127.366 119.914 0.103 0.000 2.448 223 V HA 0.679 4.801 4.120 0.003 0.000 0.295 223 V C 0.067 176.198 176.094 0.061 0.000 1.025 223 V CA -0.502 61.806 62.300 0.014 0.000 0.859 223 V CB 1.822 33.589 31.823 -0.094 0.000 0.988 223 V HN 0.840 nan 8.190 nan 0.000 0.431 224 M N 4.390 124.003 119.600 0.021 0.000 2.644 224 M HA 0.752 5.234 4.480 0.003 0.000 0.273 224 M C -3.172 173.135 176.300 0.012 0.000 1.253 224 M CA -1.949 53.378 55.300 0.045 0.000 0.852 224 M CB 2.296 34.947 32.600 0.085 0.000 1.708 224 M HN 0.232 nan 8.290 nan 0.000 0.471 225 P HA 0.231 nan 4.420 nan 0.000 0.280 225 P C -0.061 177.248 177.300 0.015 0.000 1.278 225 P CA -0.210 62.894 63.100 0.007 0.000 0.787 225 P CB 0.484 32.194 31.700 0.016 0.000 1.163 226 S N -1.184 114.521 115.700 0.009 0.000 2.486 226 S HA -0.059 4.413 4.470 0.003 0.000 0.220 226 S C 1.831 176.450 174.600 0.031 0.000 1.011 226 S CA 0.753 58.965 58.200 0.020 0.000 0.921 226 S CB -0.736 62.467 63.200 0.005 0.000 0.785 226 S HN 0.591 nan 8.310 nan 0.000 0.517 227 S N 2.133 117.848 115.700 0.024 0.000 2.419 227 S HA -0.046 4.426 4.470 0.003 0.000 0.233 227 S C 1.517 176.137 174.600 0.032 0.000 1.016 227 S CA 0.798 59.012 58.200 0.024 0.000 0.974 227 S CB -0.190 63.021 63.200 0.018 0.000 0.786 227 S HN 0.396 nan 8.310 nan 0.000 0.492 228 R N 0.231 120.756 120.500 0.042 0.000 2.397 228 R HA 0.529 4.871 4.340 0.003 0.000 0.241 228 R C 2.051 178.395 176.300 0.074 0.000 0.914 228 R CA 0.534 56.664 56.100 0.049 0.000 1.071 228 R CB -0.004 30.325 30.300 0.048 0.000 1.116 228 R HN 0.469 nan 8.270 nan 0.000 0.524 229 A N 0.253 123.130 122.820 0.094 0.000 1.843 229 A HA -0.080 4.242 4.320 0.003 0.000 0.213 229 A C 2.015 179.672 177.584 0.122 0.000 1.239 229 A CA 1.383 53.517 52.037 0.161 0.000 0.606 229 A CB -0.909 18.200 19.000 0.182 0.000 0.903 229 A HN 0.223 nan 8.150 nan 0.000 0.455 230 S N -0.597 115.158 115.700 0.091 0.000 2.387 230 S HA -0.240 4.232 4.470 0.003 0.000 0.230 230 S C 2.232 176.852 174.600 0.034 0.000 1.035 230 S CA 1.981 60.217 58.200 0.061 0.000 1.014 230 S CB -0.386 62.841 63.200 0.045 0.000 0.836 230 S HN 0.396 nan 8.310 nan 0.000 0.466 231 K N 1.289 121.709 120.400 0.032 0.000 2.020 231 K HA -0.125 4.196 4.320 0.003 0.000 0.212 231 K C 0.829 177.433 176.600 0.005 0.000 1.050 231 K CA 1.633 57.931 56.287 0.018 0.000 0.929 231 K CB -0.355 32.157 32.500 0.020 0.000 0.714 231 K HN 0.808 nan 8.250 nan 0.000 0.443 232 Q N -0.385 119.417 119.800 0.003 0.000 2.695 232 Q HA 0.265 4.607 4.340 0.003 0.000 0.246 232 Q C 0.071 176.031 176.000 -0.067 0.000 0.961 232 Q CA -0.281 55.507 55.803 -0.025 0.000 0.708 232 Q CB 1.455 30.184 28.738 -0.016 0.000 1.282 232 Q HN 0.036 nan 8.270 nan 0.000 0.482 233 S N 0.991 116.621 115.700 -0.117 0.000 2.468 233 S HA -0.092 4.380 4.470 0.003 0.000 0.226 233 S C 1.131 175.533 174.600 -0.329 0.000 1.051 233 S CA 1.177 59.201 58.200 -0.293 0.000 0.943 233 S CB -0.030 63.026 63.200 -0.241 0.000 0.810 233 S HN 0.543 nan 8.310 nan 0.000 0.509 234 D N 2.615 122.904 120.400 -0.186 0.000 2.075 234 D HA -0.085 4.557 4.640 0.003 0.000 0.196 234 D C 1.970 178.195 176.300 -0.125 0.000 0.985 234 D CA 1.775 55.686 54.000 -0.147 0.000 0.834 234 D CB -0.510 40.236 40.800 -0.089 0.000 0.987 234 D HN 0.396 nan 8.370 nan 0.000 0.452 235 L N -0.143 121.027 121.223 -0.089 0.000 2.137 235 L HA -0.173 4.169 4.340 0.003 0.000 0.213 235 L C 2.157 178.987 176.870 -0.066 0.000 1.085 235 L CA 1.382 56.186 54.840 -0.061 0.000 0.760 235 L CB -1.301 40.734 42.059 -0.041 0.000 0.893 235 L HN 0.101 nan 8.230 nan 0.000 0.434 236 I N 0.633 121.143 120.570 -0.101 0.000 2.072 236 I HA -0.241 3.931 4.170 0.003 0.000 0.235 236 I C 2.631 178.689 176.117 -0.099 0.000 1.058 236 I CA 1.590 62.833 61.300 -0.096 0.000 1.320 236 I CB -1.224 36.679 38.000 -0.161 0.000 1.047 236 I HN 0.412 nan 8.210 nan 0.000 0.397 237 K N 0.635 120.929 120.400 -0.176 0.000 2.089 237 K HA -0.226 4.095 4.320 0.003 0.000 0.210 237 K C 2.058 178.623 176.600 -0.060 0.000 1.048 237 K CA 1.356 57.569 56.287 -0.124 0.000 0.926 237 K CB -0.212 32.191 32.500 -0.161 0.000 0.714 237 K HN 0.259 nan 8.250 nan 0.000 0.448 238 K N 0.644 121.009 120.400 -0.058 0.000 2.002 238 K HA -0.083 4.239 4.320 0.003 0.000 0.209 238 K C 2.310 178.901 176.600 -0.015 0.000 1.048 238 K CA 1.425 57.693 56.287 -0.032 0.000 0.930 238 K CB -0.662 31.819 32.500 -0.032 0.000 0.714 238 K HN 0.182 nan 8.250 nan 0.000 0.438 239 A N 1.987 124.798 122.820 -0.015 0.000 1.869 239 A HA -0.206 4.116 4.320 0.003 0.000 0.218 239 A C 2.436 180.030 177.584 0.016 0.000 1.203 239 A CA 1.767 53.806 52.037 0.002 0.000 0.638 239 A CB -1.003 17.999 19.000 0.004 0.000 0.831 239 A HN 0.227 nan 8.150 nan 0.000 0.450 240 L N -0.864 120.369 121.223 0.017 0.000 2.021 240 L HA -0.252 4.089 4.340 0.003 0.000 0.215 240 L C 2.696 179.584 176.870 0.029 0.000 1.074 240 L CA 1.605 56.465 54.840 0.033 0.000 0.760 240 L CB -0.446 41.636 42.059 0.039 0.000 0.889 240 L HN 0.446 nan 8.230 nan 0.000 0.433 241 L N -1.012 120.220 121.223 0.015 0.000 2.046 241 L HA -0.272 4.070 4.340 0.003 0.000 0.208 241 L C 2.645 179.528 176.870 0.022 0.000 1.077 241 L CA 1.319 56.167 54.840 0.014 0.000 0.747 241 L CB -0.416 41.644 42.059 0.002 0.000 0.896 241 L HN 0.400 nan 8.230 nan 0.000 0.432 242 Q N -0.445 119.369 119.800 0.022 0.000 2.079 242 Q HA -0.174 4.168 4.340 0.003 0.000 0.200 242 Q C 2.302 178.333 176.000 0.052 0.000 0.974 242 Q CA 1.832 57.652 55.803 0.030 0.000 0.840 242 Q CB 0.146 28.897 28.738 0.021 0.000 0.898 242 Q HN 0.436 nan 8.270 nan 0.000 0.430 243 S N 1.098 116.833 115.700 0.059 0.000 2.353 243 S HA -0.230 4.242 4.470 0.003 0.000 0.222 243 S C 1.736 176.393 174.600 0.095 0.000 1.035 243 S CA 1.635 59.893 58.200 0.097 0.000 1.025 243 S CB -0.386 62.868 63.200 0.090 0.000 0.902 243 S HN 0.406 nan 8.310 nan 0.000 0.440 244 K N 0.859 121.294 120.400 0.058 0.000 2.044 244 K HA -0.189 4.133 4.320 0.003 0.000 0.210 244 K C 2.161 178.785 176.600 0.040 0.000 1.049 244 K CA 1.465 57.775 56.287 0.038 0.000 0.927 244 K CB -0.361 32.154 32.500 0.026 0.000 0.713 244 K HN 0.223 nan 8.250 nan 0.000 0.443 245 L N 2.357 123.607 121.223 0.045 0.000 1.955 245 L HA -0.225 4.117 4.340 0.003 0.000 0.213 245 L C 1.796 178.705 176.870 0.065 0.000 1.072 245 L CA 1.937 56.804 54.840 0.045 0.000 0.755 245 L CB -1.024 41.058 42.059 0.038 0.000 0.888 245 L HN 0.302 nan 8.230 nan 0.000 0.432 246 N N 0.141 118.899 118.700 0.096 0.000 2.060 246 N HA -0.265 4.477 4.740 0.003 0.000 0.195 246 N C 1.971 177.597 175.510 0.194 0.000 1.028 246 N CA 2.282 55.426 53.050 0.156 0.000 0.861 246 N CB -0.595 38.010 38.487 0.196 0.000 1.029 246 N HN 0.457 nan 8.380 nan 0.000 0.428 247 I N 1.545 122.191 120.570 0.127 0.000 2.099 247 I HA -0.239 3.932 4.170 0.003 0.000 0.239 247 I C 1.610 177.692 176.117 -0.058 0.000 1.066 247 I CA 1.379 62.607 61.300 -0.121 0.000 1.324 247 I CB -0.382 37.499 38.000 -0.198 0.000 1.037 247 I HN 0.166 nan 8.210 nan 0.000 0.401 248 E N 0.287 120.486 120.200 -0.002 0.000 2.526 248 E HA -0.146 4.206 4.350 0.003 0.000 0.198 248 E C 1.704 178.325 176.600 0.035 0.000 1.091 248 E CA 0.038 56.452 56.400 0.022 0.000 0.880 248 E CB -0.102 29.619 29.700 0.034 0.000 0.873 248 E HN 0.327 nan 8.360 nan 0.000 0.527 249 R N -0.040 120.486 120.500 0.043 0.000 2.359 249 R HA 0.152 4.494 4.340 0.003 0.000 0.231 249 R C 0.964 177.292 176.300 0.046 0.000 0.913 249 R CA 0.373 56.501 56.100 0.047 0.000 1.075 249 R CB 0.407 30.741 30.300 0.058 0.000 1.087 249 R HN 0.087 nan 8.270 nan 0.000 0.515 250 A N -0.530 122.312 122.820 0.036 0.000 2.530 250 A HA 0.248 4.570 4.320 0.003 0.000 0.214 250 A C 0.996 178.593 177.584 0.021 0.000 1.352 250 A CA -0.270 51.785 52.037 0.031 0.000 1.035 250 A CB 0.559 19.592 19.000 0.054 0.000 1.296 250 A HN 0.332 nan 8.150 nan 0.000 0.563 251 I N -1.682 118.911 120.570 0.038 0.000 4.967 251 I HA 0.286 4.458 4.170 0.003 0.000 0.361 251 I C 1.075 177.291 176.117 0.166 0.000 1.230 251 I CA 0.212 61.587 61.300 0.125 0.000 1.420 251 I CB 0.498 38.569 38.000 0.119 0.000 1.716 251 I HN 0.245 nan 8.210 nan 0.000 0.578 252 G N 1.954 110.811 108.800 0.095 0.000 2.744 252 G HA2 0.316 4.277 3.960 0.003 0.000 0.257 252 G HA3 0.316 4.277 3.960 0.003 0.000 0.257 252 G C -0.330 174.636 174.900 0.110 0.000 1.244 252 G CA 0.163 45.324 45.100 0.101 0.000 0.916 252 G HN 0.540 nan 8.290 nan 0.000 0.564 253 R N 0.000 120.563 120.500 0.105 0.000 2.786 253 R HA 0.000 4.342 4.340 0.003 0.000 0.208 253 R CA 0.000 56.155 56.100 0.091 0.000 0.921 253 R CB 0.000 30.375 30.300 0.124 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535