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_E 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 -0.007 0.000 1.022 15 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 16 V N 0.131 120.038 119.914 -0.011 0.000 3.125 16 V HA 0.140 4.260 4.120 0.000 0.000 0.249 16 V C 2.120 178.206 176.094 -0.014 0.000 1.113 16 V CA 1.238 63.530 62.300 -0.013 0.000 1.106 16 V CB -0.206 31.608 31.823 -0.015 0.000 0.768 16 V HN 0.664 nan 8.190 nan 0.000 0.468 17 I N 1.191 121.754 120.570 -0.012 0.000 2.143 17 I HA -0.338 3.832 4.170 0.000 0.000 0.245 17 I C 2.776 178.887 176.117 -0.010 0.000 1.068 17 I CA 1.921 63.215 61.300 -0.010 0.000 1.326 17 I CB -0.811 37.184 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 -0.265 4.055 4.320 0.000 0.000 0.219 18 A C 2.397 179.974 177.584 -0.011 0.000 1.191 18 A CA 1.955 53.986 52.037 -0.009 0.000 0.638 18 A CB -0.663 18.332 19.000 -0.009 0.000 0.823 18 A HN 0.380 nan 8.150 nan 0.000 0.451 19 R N -0.772 119.720 120.500 -0.014 0.000 2.075 19 R HA -0.099 4.241 4.340 0.000 0.000 0.230 19 R C 2.595 178.883 176.300 -0.019 0.000 1.140 19 R CA 1.310 57.400 56.100 -0.017 0.000 0.928 19 R CB -0.767 29.520 30.300 -0.021 0.000 0.834 19 R HN 0.503 nan 8.270 nan 0.000 0.429 20 A N 1.526 124.333 122.820 -0.021 0.000 1.915 20 A HA -0.283 4.037 4.320 0.000 0.000 0.220 20 A C 2.419 179.993 177.584 -0.016 0.000 1.198 20 A CA 2.342 54.365 52.037 -0.023 0.000 0.647 20 A CB -0.864 18.124 19.000 -0.020 0.000 0.825 20 A HN 0.501 nan 8.150 nan 0.000 0.456 21 A N -0.155 122.658 122.820 -0.011 0.000 1.897 21 A HA -0.012 4.308 4.320 0.000 0.000 0.215 21 A C 2.489 180.070 177.584 -0.005 0.000 1.181 21 A CA 2.171 54.204 52.037 -0.007 0.000 0.620 21 A CB -1.029 17.968 19.000 -0.006 0.000 0.821 21 A HN 1.138 nan 8.150 nan 0.000 0.443 22 S N 0.369 116.066 115.700 -0.006 0.000 2.383 22 S HA -0.181 4.289 4.470 0.000 0.000 0.229 22 S C 1.859 176.460 174.600 0.001 0.000 1.030 22 S CA 1.529 59.727 58.200 -0.002 0.000 1.002 22 S CB -0.822 62.376 63.200 -0.004 0.000 0.829 22 S HN 0.483 nan 8.310 nan 0.000 0.467 23 I N 1.205 121.771 120.570 -0.007 0.000 2.142 23 I HA -0.194 3.976 4.170 0.000 0.000 0.240 23 I C 2.827 178.947 176.117 0.005 0.000 1.078 23 I CA 1.416 62.709 61.300 -0.010 0.000 1.343 23 I CB -0.451 37.530 38.000 -0.031 0.000 1.046 23 I HN 0.295 nan 8.210 nan 0.000 0.405 24 M N 0.321 119.924 119.600 0.004 0.000 2.255 24 M HA -0.288 4.192 4.480 0.000 0.000 0.260 24 M C 2.455 178.768 176.300 0.022 0.000 1.069 24 M CA 2.017 57.326 55.300 0.014 0.000 1.089 24 M CB -1.451 31.154 32.600 0.008 0.000 1.269 24 M HN 0.194 nan 8.290 nan 0.000 0.434 25 R N -0.133 120.376 120.500 0.014 0.000 2.133 25 R HA -0.224 4.116 4.340 0.000 0.000 0.245 25 R C 2.313 178.638 176.300 0.042 0.000 1.137 25 R CA 2.078 58.188 56.100 0.016 0.000 0.947 25 R CB -0.915 29.390 30.300 0.008 0.000 0.865 25 R HN 0.544 nan 8.270 nan 0.000 0.437 26 A N 1.307 124.159 122.820 0.053 0.000 1.869 26 A HA -0.230 4.090 4.320 0.000 0.000 0.218 26 A C 2.254 179.927 177.584 0.148 0.000 1.203 26 A CA 1.685 53.782 52.037 0.100 0.000 0.638 26 A CB -0.846 18.189 19.000 0.058 0.000 0.831 26 A HN 0.257 nan 8.150 nan 0.000 0.450 27 L N -0.998 120.282 121.223 0.095 0.000 1.989 27 L HA -0.203 4.137 4.340 0.000 0.000 0.211 27 L C 2.920 179.852 176.870 0.103 0.000 1.071 27 L CA 1.419 56.322 54.840 0.105 0.000 0.749 27 L CB -1.155 40.952 42.059 0.080 0.000 0.890 27 L HN 0.554 nan 8.230 nan 0.000 0.431 28 G N -0.771 108.065 108.800 0.060 0.000 2.513 28 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 28 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 28 G C 1.662 176.563 174.900 0.001 0.000 1.160 28 G CA 1.131 46.246 45.100 0.024 0.000 0.767 28 G HN 0.402 nan 8.290 nan 0.000 0.571 29 S N -0.126 115.574 115.700 0.000 0.000 2.442 29 S HA -0.036 4.434 4.470 0.000 0.000 0.236 29 S C 0.730 175.136 174.600 -0.324 0.000 1.007 29 S CA 0.455 58.574 58.200 -0.136 0.000 0.965 29 S CB -0.176 62.946 63.200 -0.130 0.000 0.773 29 S HN 0.594 nan 8.310 nan 0.000 0.504 30 H N 0.531 119.610 119.070 0.015 0.000 2.418 30 H HA 0.198 4.754 4.556 -0.000 0.000 0.238 30 H C -2.071 173.260 175.328 0.007 0.000 1.403 30 H CA -1.714 54.352 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 1.107 178.345 177.300 -0.102 0.000 1.145 31 P CA 1.205 64.246 63.100 -0.099 0.000 0.795 31 P CB 0.341 31.904 31.700 -0.227 0.000 0.775 32 H N -0.441 118.679 119.070 0.083 0.000 2.529 32 H HA 0.244 4.800 4.556 0.000 0.000 0.277 32 H C 1.309 176.676 175.328 0.064 0.000 0.999 32 H CA 1.423 57.510 56.048 0.065 0.000 1.256 32 H CB -0.054 29.745 29.762 0.062 0.000 1.402 32 H HN 0.217 nan 8.280 nan 0.000 0.566 33 G N -0.175 108.732 108.800 0.178 0.000 2.592 33 G HA2 0.005 3.965 3.960 0.000 0.000 0.685 33 G HA3 0.005 3.965 3.960 0.000 0.000 0.685 33 G C -1.290 173.677 174.900 0.112 0.000 1.278 33 G CA -0.713 44.466 45.100 0.131 0.000 0.822 33 G HN 0.140 nan 8.290 nan 0.000 0.652 34 L N 0.225 121.514 121.223 0.111 0.000 2.283 34 L HA 0.896 5.236 4.340 0.000 0.000 0.259 34 L C 0.570 177.519 176.870 0.132 0.000 1.027 34 L CA -1.118 53.766 54.840 0.072 0.000 0.828 34 L CB 2.240 44.311 42.059 0.019 0.000 1.380 34 L HN 0.778 nan 8.230 nan 0.000 0.425 35 S N -0.543 115.210 115.700 0.088 0.000 2.578 35 S HA 0.447 4.917 4.470 0.000 0.000 0.301 35 S C 0.851 175.485 174.600 0.057 0.000 1.091 35 S CA -0.575 57.700 58.200 0.125 0.000 1.032 35 S CB 1.223 64.471 63.200 0.080 0.000 1.064 35 S HN 0.491 nan 8.310 nan 0.000 0.508 36 L N 3.765 125.013 121.223 0.042 0.000 2.034 36 L HA -0.160 4.180 4.340 0.000 0.000 0.217 36 L C 2.895 179.748 176.870 -0.029 0.000 1.077 36 L CA 2.688 57.498 54.840 -0.050 0.000 0.769 36 L CB -1.575 40.450 42.059 -0.058 0.000 0.890 36 L HN 0.887 nan 8.230 nan 0.000 0.435 37 A N -0.536 122.281 122.820 -0.005 0.000 1.859 37 A HA -0.269 4.051 4.320 0.000 0.000 0.218 37 A C 2.504 180.076 177.584 -0.020 0.000 1.209 37 A CA 2.748 54.779 52.037 -0.010 0.000 0.639 37 A CB -1.314 17.687 19.000 0.001 0.000 0.835 37 A HN 0.440 nan 8.150 nan 0.000 0.450 38 A N -0.402 122.406 122.820 -0.021 0.000 1.908 38 A HA -0.101 4.219 4.320 0.000 0.000 0.218 38 A C 2.150 179.699 177.584 -0.057 0.000 1.181 38 A CA 1.671 53.681 52.037 -0.045 0.000 0.627 38 A CB -0.715 18.251 19.000 -0.058 0.000 0.818 38 A HN 0.562 nan 8.150 nan 0.000 0.445 39 I N -0.262 120.280 120.570 -0.046 0.000 2.142 39 I HA -0.262 3.908 4.170 0.000 0.000 0.240 39 I C 2.936 179.028 176.117 -0.042 0.000 1.078 39 I CA 1.167 62.439 61.300 -0.047 0.000 1.343 39 I CB -0.523 37.446 38.000 -0.051 0.000 1.046 39 I HN 0.327 nan 8.210 nan 0.000 0.405 40 A N 0.046 122.840 122.820 -0.043 0.000 2.024 40 A HA -0.275 4.045 4.320 0.000 0.000 0.220 40 A C 2.328 179.895 177.584 -0.028 0.000 1.164 40 A CA 1.847 53.862 52.037 -0.037 0.000 0.643 40 A CB -0.663 18.315 19.000 -0.037 0.000 0.806 40 A HN 0.574 nan 8.150 nan 0.000 0.451 41 Q N -0.690 119.093 119.800 -0.028 0.000 2.187 41 Q HA 0.053 4.393 4.340 0.000 0.000 0.199 41 Q C 1.852 177.840 176.000 -0.020 0.000 0.957 41 Q CA 0.650 56.439 55.803 -0.023 0.000 0.857 41 Q CB -0.112 28.612 28.738 -0.024 0.000 0.929 41 Q HN 0.670 nan 8.270 nan 0.000 0.453 42 L N 0.466 121.673 121.223 -0.027 0.000 2.109 42 L HA 0.028 4.368 4.340 0.000 0.000 0.207 42 L C 1.257 178.126 176.870 -0.001 0.000 1.086 42 L CA 0.400 55.233 54.840 -0.013 0.000 0.760 42 L CB 0.108 42.155 42.059 -0.021 0.000 0.910 42 L HN 0.186 nan 8.230 nan 0.000 0.437 43 V N -1.934 117.975 119.914 -0.008 0.000 2.713 43 V HA 0.555 4.675 4.120 0.000 0.000 0.307 43 V C 0.894 176.981 176.094 -0.011 0.000 1.052 43 V CA -0.424 61.872 62.300 -0.007 0.000 0.967 43 V CB 1.455 33.272 31.823 -0.010 0.000 1.019 43 V HN 0.172 nan 8.190 nan 0.000 0.459 44 G N 4.084 112.879 108.800 -0.009 0.000 3.375 44 G HA2 0.340 4.300 3.960 0.000 0.000 0.247 44 G HA3 0.340 4.300 3.960 0.000 0.000 0.247 44 G C -0.241 174.651 174.900 -0.014 0.000 1.343 44 G CA -0.068 45.026 45.100 -0.010 0.000 1.368 44 G HN 0.496 nan 8.290 nan 0.000 0.549 45 L N -0.002 121.211 121.223 -0.018 0.000 2.334 45 L HA 0.525 4.865 4.340 0.000 0.000 0.270 45 L C -2.135 174.720 176.870 -0.024 0.000 1.018 45 L CA -2.361 52.466 54.840 -0.022 0.000 0.811 45 L CB 1.940 43.983 42.059 -0.027 0.000 1.271 45 L HN -0.130 nan 8.230 nan 0.000 0.443 46 P HA 0.274 nan 4.420 nan 0.000 0.275 46 P C 0.216 177.498 177.300 -0.030 0.000 1.227 46 P CA -0.393 62.693 63.100 -0.023 0.000 0.781 46 P CB 0.625 32.313 31.700 -0.021 0.000 0.906 47 R N 0.877 121.360 120.500 -0.028 0.000 2.117 47 R HA -0.163 4.177 4.340 0.000 0.000 0.243 47 R C 2.162 178.438 176.300 -0.041 0.000 1.143 47 R CA 1.919 57.998 56.100 -0.035 0.000 0.968 47 R CB -0.952 29.333 30.300 -0.025 0.000 0.863 47 R HN 0.483 nan 8.270 nan 0.000 0.444 48 S N -0.224 115.457 115.700 -0.033 0.000 2.368 48 S HA -0.128 4.342 4.470 0.000 0.000 0.224 48 S C 1.793 176.368 174.600 -0.042 0.000 1.029 48 S CA 1.751 59.931 58.200 -0.033 0.000 0.988 48 S CB -0.143 63.042 63.200 -0.024 0.000 0.838 48 S HN 0.334 nan 8.310 nan 0.000 0.462 49 T N 1.775 116.305 114.554 -0.040 0.000 2.643 49 T HA -0.068 4.282 4.350 0.000 0.000 0.264 49 T C 1.843 176.508 174.700 -0.059 0.000 1.045 49 T CA 1.490 63.565 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 0.233 nan 8.240 nan 0.000 0.420 50 V N 1.985 121.859 119.914 -0.066 0.000 2.222 50 V HA -0.356 3.764 4.120 0.000 0.000 0.252 50 V C 2.691 178.707 176.094 -0.130 0.000 1.060 50 V CA 2.614 64.857 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 0.444 120.170 119.800 -0.124 0.000 2.045 51 Q HA -0.336 4.004 4.340 0.000 0.000 0.215 51 Q C 2.181 178.113 176.000 -0.115 0.000 1.026 51 Q CA 2.911 58.637 55.803 -0.130 0.000 0.885 51 Q CB -0.558 28.134 28.738 -0.077 0.000 0.984 51 Q HN 0.554 nan 8.270 nan 0.000 0.414 52 R N -0.436 120.016 120.500 -0.079 0.000 2.105 52 R HA -0.077 4.263 4.340 0.000 0.000 0.239 52 R C 2.433 178.689 176.300 -0.073 0.000 1.135 52 R CA 1.731 57.793 56.100 -0.064 0.000 0.967 52 R CB -0.340 29.933 30.300 -0.046 0.000 0.861 52 R HN 0.482 nan 8.270 nan 0.000 0.442 53 I N 0.214 120.734 120.570 -0.084 0.000 2.193 53 I HA -0.254 3.916 4.170 0.000 0.000 0.240 53 I C 2.126 178.182 176.117 -0.102 0.000 1.084 53 I CA 0.732 61.984 61.300 -0.080 0.000 1.365 53 I CB -0.308 37.649 38.000 -0.073 0.000 1.064 53 I HN 0.088 nan 8.210 nan 0.000 0.410 54 I N 1.574 122.047 120.570 -0.161 0.000 2.113 54 I HA -0.347 3.823 4.170 0.000 0.000 0.242 54 I C 2.236 178.262 176.117 -0.152 0.000 1.064 54 I CA 1.999 63.160 61.300 -0.232 0.000 1.320 54 I CB -1.609 36.091 38.000 -0.500 0.000 1.028 54 I HN 0.323 nan 8.210 nan 0.000 0.406 55 N N 1.079 119.703 118.700 -0.127 0.000 2.104 55 N HA -0.131 4.609 4.740 0.000 0.000 0.190 55 N C 1.851 177.325 175.510 -0.061 0.000 1.024 55 N CA 1.685 54.698 53.050 -0.063 0.000 0.853 55 N CB -0.431 38.029 38.487 -0.046 0.000 1.008 55 N HN 0.423 nan 8.380 nan 0.000 0.424 56 A N 0.095 122.877 122.820 -0.063 0.000 2.024 56 A HA -0.071 4.249 4.320 0.000 0.000 0.220 56 A C 2.080 179.631 177.584 -0.054 0.000 1.164 56 A CA 1.062 53.067 52.037 -0.054 0.000 0.643 56 A CB -0.494 18.479 19.000 -0.046 0.000 0.806 56 A HN 0.254 nan 8.150 nan 0.000 0.451 57 L N -1.803 119.388 121.223 -0.054 0.000 2.221 57 L HA 0.019 4.359 4.340 0.000 0.000 0.202 57 L C 2.427 179.267 176.870 -0.051 0.000 1.074 57 L CA 1.023 55.840 54.840 -0.039 0.000 0.795 57 L CB -0.350 41.695 42.059 -0.023 0.000 0.960 57 L HN 0.512 nan 8.230 nan 0.000 0.458 58 E N 0.831 121.004 120.200 -0.045 0.000 2.267 58 E HA -0.305 4.045 4.350 0.000 0.000 0.197 58 E C 1.862 178.324 176.600 -0.230 0.000 0.998 58 E CA 1.168 57.531 56.400 -0.063 0.000 0.830 58 E CB 0.199 29.920 29.700 0.034 0.000 0.751 58 E HN 0.365 nan 8.360 nan 0.000 0.491 59 E N 0.189 120.275 120.200 -0.190 0.000 2.268 59 E HA -0.154 4.196 4.350 0.000 0.000 0.195 59 E C 0.741 177.135 176.600 -0.343 0.000 0.995 59 E CA 1.093 57.348 56.400 -0.242 0.000 0.836 59 E CB 0.291 29.914 29.700 -0.128 0.000 0.763 59 E HN 0.214 nan 8.360 nan 0.000 0.491 60 E N -0.679 119.372 120.200 -0.249 0.000 2.624 60 E HA 0.063 4.413 4.350 0.000 0.000 0.210 60 E C -0.352 176.268 176.600 0.033 0.000 0.997 60 E CA -0.365 55.969 56.400 -0.110 0.000 0.999 60 E CB -0.023 29.675 29.700 -0.002 0.000 1.040 60 E HN 0.237 nan 8.360 nan 0.000 0.469 61 F N -0.003 119.965 119.950 0.031 0.000 3.100 61 F HA -0.270 4.257 4.527 -0.000 0.000 0.284 61 F C 1.135 176.955 175.800 0.034 0.000 0.875 61 F CA 0.332 58.352 58.000 0.033 0.000 1.039 61 F CB -2.303 36.712 39.000 0.025 0.000 1.111 61 F HN 0.159 nan 8.300 nan 0.000 0.575 62 L N -0.928 120.372 121.223 0.127 0.000 2.492 62 L HA 0.145 4.485 4.340 0.000 0.000 0.223 62 L C 0.916 177.840 176.870 0.090 0.000 1.132 62 L CA 0.614 55.511 54.840 0.095 0.000 0.850 62 L CB 0.061 42.152 42.059 0.054 0.000 0.966 62 L HN 0.184 nan 8.230 nan 0.000 0.454 63 V N -4.925 115.051 119.914 0.103 0.000 3.188 63 V HA 0.527 4.647 4.120 0.000 0.000 0.305 63 V C -1.077 175.118 176.094 0.168 0.000 1.232 63 V CA -0.958 61.423 62.300 0.136 0.000 1.043 63 V CB 2.358 34.266 31.823 0.143 0.000 1.068 63 V HN -0.081 nan 8.190 nan 0.000 0.439 64 E N 0.658 120.968 120.200 0.184 0.000 2.272 64 E HA 0.734 5.084 4.350 0.000 0.000 0.269 64 E C -0.403 176.211 176.600 0.023 0.000 0.877 64 E CA -0.834 55.638 56.400 0.120 0.000 0.755 64 E CB 2.218 31.968 29.700 0.083 0.000 1.192 64 E HN 1.253 nan 8.360 nan 0.000 0.422 65 A N 2.857 125.604 122.820 -0.121 0.000 2.462 65 A HA 0.193 4.513 4.320 0.000 0.000 0.243 65 A C -0.280 177.103 177.584 -0.336 0.000 1.076 65 A CA -0.121 51.604 52.037 -0.520 0.000 0.773 65 A CB 0.238 19.028 19.000 -0.350 0.000 1.010 65 A HN 0.446 nan 8.150 nan 0.000 0.493 66 L N 2.718 123.693 121.223 -0.413 0.000 2.843 66 L HA 0.548 4.888 4.340 0.000 0.000 0.234 66 L C 0.699 177.476 176.870 -0.154 0.000 1.264 66 L CA 1.297 56.017 54.840 -0.199 0.000 1.052 66 L CB -0.626 41.349 42.059 -0.140 0.000 1.372 66 L HN 1.587 nan 8.230 nan 0.000 0.466 67 G N 2.182 110.901 108.800 -0.135 0.000 2.755 67 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 67 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 67 G C -1.712 173.132 174.900 -0.095 0.000 1.427 67 G CA -0.500 44.547 45.100 -0.089 0.000 0.873 67 G HN 0.347 nan 8.290 nan 0.000 0.580 68 P HA -0.047 nan 4.420 nan 0.000 0.218 68 P C 1.626 178.902 177.300 -0.040 0.000 1.154 68 P CA 2.484 65.558 63.100 -0.044 0.000 0.872 68 P CB -0.083 31.601 31.700 -0.026 0.000 0.790 69 A N -0.248 122.550 122.820 -0.037 0.000 2.366 69 A HA 0.445 4.765 4.320 0.000 0.000 0.250 69 A C 1.007 178.568 177.584 -0.037 0.000 1.099 69 A CA 0.152 52.173 52.037 -0.026 0.000 0.794 69 A CB -0.719 18.270 19.000 -0.019 0.000 1.056 69 A HN 0.185 nan 8.150 nan 0.000 0.499 70 G N -0.740 108.054 108.800 -0.010 0.000 2.307 70 G HA2 0.517 4.477 3.960 0.000 0.000 0.271 70 G HA3 0.517 4.477 3.960 0.000 0.000 0.271 70 G C 0.232 175.127 174.900 -0.009 0.000 1.191 70 G CA 0.560 45.666 45.100 0.010 0.000 1.024 70 G HN 1.485 nan 8.290 nan 0.000 0.441 71 G N 0.609 109.364 108.800 -0.075 0.000 2.733 71 G HA2 0.561 4.521 3.960 0.000 0.000 0.297 71 G HA3 0.561 4.521 3.960 0.000 0.000 0.297 71 G C -1.566 173.152 174.900 -0.304 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 1.492 121.454 119.950 0.019 0.000 2.588 72 F HA 0.712 5.239 4.527 0.000 0.000 0.314 72 F C 0.290 176.107 175.800 0.028 0.000 1.134 72 F CA -0.878 57.134 58.000 0.020 0.000 0.961 72 F CB 2.704 41.711 39.000 0.011 0.000 1.239 72 F HN 0.690 nan 8.300 nan 0.000 0.448 73 R N 3.503 124.113 120.500 0.184 0.000 2.922 73 R HA 0.686 5.026 4.340 0.000 0.000 0.256 73 R C -1.466 174.909 176.300 0.126 0.000 1.138 73 R CA -0.732 55.445 56.100 0.127 0.000 0.995 73 R CB 1.204 31.548 30.300 0.074 0.000 1.226 73 R HN 0.716 nan 8.270 nan 0.000 0.481 74 L N 0.621 121.898 121.223 0.090 0.000 2.473 74 L HA 0.294 4.634 4.340 0.000 0.000 0.268 74 L C 1.050 177.973 176.870 0.088 0.000 1.215 74 L CA 0.127 55.016 54.840 0.082 0.000 0.823 74 L CB 0.581 42.674 42.059 0.056 0.000 1.099 74 L HN 0.869 nan 8.230 nan 0.000 0.483 75 G N 0.776 109.636 108.800 0.099 0.000 2.488 75 G HA2 0.414 4.374 3.960 0.000 0.000 0.318 75 G HA3 0.414 4.374 3.960 0.000 0.000 0.318 75 G C -2.176 172.786 174.900 0.104 0.000 1.188 75 G CA -1.013 44.162 45.100 0.126 0.000 0.944 75 G HN 0.408 nan 8.290 nan 0.000 0.495 76 P HA -0.075 nan 4.420 nan 0.000 0.215 76 P C 2.237 179.565 177.300 0.046 0.000 1.157 76 P CA 1.976 65.103 63.100 0.045 0.000 0.863 76 P CB 0.133 31.824 31.700 -0.014 0.000 0.787 77 A N -0.317 122.559 122.820 0.093 0.000 1.971 77 A HA -0.252 4.068 4.320 0.000 0.000 0.222 77 A C 2.119 179.742 177.584 0.065 0.000 1.182 77 A CA 1.766 53.857 52.037 0.090 0.000 0.649 77 A CB -1.761 17.337 19.000 0.163 0.000 0.818 77 A HN 0.151 nan 8.150 nan 0.000 0.458 78 L N -0.217 121.046 121.223 0.067 0.000 2.042 78 L HA -0.085 4.255 4.340 0.000 0.000 0.210 78 L C 2.412 179.309 176.870 0.045 0.000 1.076 78 L CA 2.348 57.218 54.840 0.051 0.000 0.749 78 L CB -1.252 40.836 42.059 0.049 0.000 0.893 78 L HN 0.333 nan 8.230 nan 0.000 0.432 79 G N -1.887 106.936 108.800 0.039 0.000 2.396 79 G HA2 -0.266 3.694 3.960 0.000 0.000 0.214 79 G HA3 -0.266 3.694 3.960 0.000 0.000 0.214 79 G C 1.456 176.372 174.900 0.027 0.000 1.166 79 G CA 0.583 45.704 45.100 0.034 0.000 0.793 79 G HN 0.512 nan 8.290 nan 0.000 0.533 80 Q N -0.063 119.747 119.800 0.016 0.000 2.152 80 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 80 Q C 1.642 177.654 176.000 0.020 0.000 0.985 80 Q CA 0.896 56.703 55.803 0.007 0.000 0.863 80 Q CB -0.281 28.453 28.738 -0.006 0.000 0.904 80 Q HN 0.449 nan 8.270 nan 0.000 0.422 81 L N 0.990 122.232 121.223 0.032 0.000 2.777 81 L HA 0.106 4.446 4.340 0.000 0.000 0.244 81 L C 0.920 177.819 176.870 0.048 0.000 1.235 81 L CA -0.042 54.820 54.840 0.037 0.000 1.062 81 L CB -0.012 42.072 42.059 0.040 0.000 1.340 81 L HN 0.346 nan 8.230 nan 0.000 0.439 82 I N -2.445 118.154 120.570 0.049 0.000 4.578 82 I HA -0.002 4.168 4.170 0.000 0.000 0.312 82 I C 1.682 177.822 176.117 0.039 0.000 1.224 82 I CA 0.004 61.345 61.300 0.068 0.000 1.318 82 I CB 0.050 38.113 38.000 0.104 0.000 1.388 82 I HN 0.229 nan 8.210 nan 0.000 0.461 83 N N 1.639 120.352 118.700 0.020 0.000 2.223 83 N HA -0.172 4.568 4.740 0.000 0.000 0.185 83 N C 1.593 177.106 175.510 0.005 0.000 1.016 83 N CA 1.369 54.421 53.050 0.003 0.000 0.863 83 N CB 0.049 38.533 38.487 -0.004 0.000 0.983 83 N HN 0.546 nan 8.380 nan 0.000 0.429 84 Q N 0.695 120.503 119.800 0.014 0.000 2.123 84 Q HA 0.111 4.451 4.340 0.000 0.000 0.196 84 Q C 2.321 178.335 176.000 0.023 0.000 0.958 84 Q CA 0.719 56.532 55.803 0.016 0.000 0.841 84 Q CB -0.115 28.633 28.738 0.018 0.000 0.915 84 Q HN 0.277 nan 8.270 nan 0.000 0.455 85 A N 1.516 124.357 122.820 0.035 0.000 1.906 85 A HA -0.263 4.057 4.320 0.000 0.000 0.222 85 A C 0.804 178.412 177.584 0.039 0.000 1.282 85 A CA 1.912 53.978 52.037 0.048 0.000 0.675 85 A CB -0.378 18.669 19.000 0.079 0.000 0.838 85 A HN 0.396 nan 8.150 nan 0.000 0.469 86 Q N -1.724 118.093 119.800 0.027 0.000 3.064 86 Q HA 0.403 4.743 4.340 0.000 0.000 0.258 86 Q C -0.098 175.895 176.000 -0.012 0.000 0.972 86 Q CA 0.506 56.315 55.803 0.009 0.000 0.761 86 Q CB 0.412 29.156 28.738 0.010 0.000 1.281 86 Q HN 0.190 nan 8.270 nan 0.000 0.455 87 T N 0.385 114.936 114.554 -0.005 0.000 3.473 87 T HA 0.040 4.390 4.350 0.000 0.000 0.247 87 T C -0.030 174.661 174.700 -0.015 0.000 1.010 87 T CA 0.595 62.689 62.100 -0.011 0.000 0.940 87 T CB -0.029 68.838 68.868 -0.001 0.000 1.068 87 T HN 0.438 nan 8.240 nan 0.000 0.604 88 D N 0.806 121.190 120.400 -0.027 0.000 2.999 88 D HA 0.063 4.703 4.640 0.000 0.000 0.273 88 D C 2.027 178.284 176.300 -0.072 0.000 1.485 88 D CA 0.562 54.545 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 0.999 121.486 120.570 -0.138 0.000 2.315 89 I HA -0.208 3.962 4.170 0.000 0.000 0.251 89 I C 2.432 178.424 176.117 -0.207 0.000 1.125 89 I CA 1.236 62.386 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 -0.135 121.000 121.223 -0.148 0.000 2.072 90 L HA -0.081 4.259 4.340 0.000 0.000 0.205 90 L C 2.573 179.406 176.870 -0.063 0.000 1.079 90 L CA 1.381 56.158 54.840 -0.105 0.000 0.752 90 L CB -0.613 41.398 42.059 -0.080 0.000 0.906 90 L HN 0.231 nan 8.230 nan 0.000 0.436 91 S N -0.756 114.916 115.700 -0.046 0.000 2.547 91 S HA -0.011 4.459 4.470 0.000 0.000 0.235 91 S C 1.638 176.237 174.600 -0.002 0.000 0.980 91 S CA 0.797 58.987 58.200 -0.018 0.000 0.941 91 S CB 0.055 63.249 63.200 -0.009 0.000 0.763 91 S HN 0.297 nan 8.310 nan 0.000 0.532 92 L N -0.665 120.545 121.223 -0.022 0.000 2.653 92 L HA 0.273 4.613 4.340 0.000 0.000 0.230 92 L C 1.536 178.402 176.870 -0.006 0.000 1.055 92 L CA 0.326 55.167 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 0.012 119.874 119.914 -0.087 0.000 3.041 93 V HA -0.172 3.948 4.120 0.000 0.000 0.260 93 V C 2.270 178.391 176.094 0.046 0.000 1.105 93 V CA 1.188 63.427 62.300 -0.102 0.000 1.125 93 V CB -0.264 31.448 31.823 -0.184 0.000 0.730 93 V HN 0.349 nan 8.190 nan 0.000 0.479 94 K N 0.534 120.955 120.400 0.035 0.000 2.044 94 K HA -0.201 4.119 4.320 0.000 0.000 0.210 94 K C -0.224 176.425 176.600 0.081 0.000 1.049 94 K CA 1.992 58.303 56.287 0.039 0.000 0.927 94 K CB -0.973 31.535 32.500 0.014 0.000 0.713 94 K HN 0.406 nan 8.250 nan 0.000 0.443 95 P HA -0.164 nan 4.420 nan 0.000 0.214 95 P C 0.780 178.125 177.300 0.075 0.000 1.163 95 P CA 1.475 64.622 63.100 0.077 0.000 0.883 95 P CB -0.136 31.604 31.700 0.067 0.000 0.788 96 Y N -0.757 119.535 120.300 -0.014 0.000 2.151 96 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 96 Y C 2.397 178.292 175.900 -0.008 0.000 1.166 96 Y CA 0.701 58.796 58.100 -0.009 0.000 1.163 96 Y CB -1.208 37.246 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 -0.224 4.116 4.340 0.000 0.000 0.209 97 L C 2.590 179.489 176.870 0.048 0.000 1.083 97 L CA 0.869 55.757 54.840 0.080 0.000 0.752 97 L CB -0.388 41.698 42.059 0.045 0.000 0.899 97 L HN 0.187 nan 8.230 nan 0.000 0.433 98 R N 0.216 120.738 120.500 0.036 0.000 2.070 98 R HA -0.130 4.210 4.340 0.000 0.000 0.232 98 R C 2.636 178.938 176.300 0.003 0.000 1.138 98 R CA 1.838 57.945 56.100 0.011 0.000 0.936 98 R CB -1.156 29.144 30.300 0.000 0.000 0.839 98 R HN 0.502 nan 8.270 nan 0.000 0.429 99 S N 1.403 117.095 115.700 -0.013 0.000 2.359 99 S HA -0.182 4.288 4.470 0.000 0.000 0.223 99 S C 2.024 176.622 174.600 -0.002 0.000 1.039 99 S CA 1.504 59.688 58.200 -0.026 0.000 1.042 99 S CB -0.701 62.457 63.200 -0.070 0.000 0.915 99 S HN 0.244 nan 8.310 nan 0.000 0.439 100 L N 2.044 123.279 121.223 0.020 0.000 2.265 100 L HA 0.258 4.598 4.340 0.000 0.000 0.215 100 L C 2.462 179.352 176.870 0.033 0.000 1.117 100 L CA 1.354 56.215 54.840 0.034 0.000 0.782 100 L CB -1.322 40.772 42.059 0.059 0.000 0.914 100 L HN 0.424 nan 8.230 nan 0.000 0.441 101 A N -1.097 121.741 122.820 0.029 0.000 2.021 101 A HA -0.069 4.251 4.320 0.000 0.000 0.216 101 A C 2.094 179.690 177.584 0.020 0.000 1.163 101 A CA 1.093 53.147 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 -0.379 119.828 120.200 0.011 0.000 2.170 102 E HA -0.101 4.249 4.350 0.000 0.000 0.191 102 E C 1.890 178.494 176.600 0.007 0.000 0.981 102 E CA 0.814 57.218 56.400 0.006 0.000 0.830 102 E CB -0.037 29.661 29.700 -0.003 0.000 0.775 102 E HN 0.791 nan 8.360 nan 0.000 0.470 103 E N 1.268 121.473 120.200 0.008 0.000 2.001 103 E HA -0.171 4.179 4.350 0.000 0.000 0.195 103 E C 1.963 178.571 176.600 0.013 0.000 1.002 103 E CA 0.941 57.346 56.400 0.007 0.000 0.819 103 E CB -0.010 29.694 29.700 0.006 0.000 0.769 103 E HN 0.157 nan 8.360 nan 0.000 0.454 104 L N 0.303 121.538 121.223 0.021 0.000 2.376 104 L HA -0.054 4.286 4.340 0.000 0.000 0.219 104 L C 0.745 177.633 176.870 0.030 0.000 1.133 104 L CA 0.586 55.442 54.840 0.027 0.000 0.816 104 L CB -0.203 41.879 42.059 0.038 0.000 0.933 104 L HN 0.333 nan 8.230 nan 0.000 0.449 105 D N -0.026 120.391 120.400 0.027 0.000 2.837 105 D HA -0.166 4.474 4.640 0.000 0.000 0.230 105 D C 0.241 176.563 176.300 0.037 0.000 1.152 105 D CA 0.691 54.707 54.000 0.027 0.000 0.736 105 D CB -0.238 40.574 40.800 0.021 0.000 1.084 105 D HN 0.331 nan 8.370 nan 0.000 0.429 106 E N -1.133 119.096 120.200 0.048 0.000 2.396 106 E HA 0.513 4.863 4.350 0.000 0.000 0.251 106 E C -0.187 176.457 176.600 0.073 0.000 0.949 106 E CA -0.705 55.734 56.400 0.065 0.000 0.834 106 E CB 0.906 30.655 29.700 0.081 0.000 1.309 106 E HN -0.020 nan 8.360 nan 0.000 0.405 107 S N 1.094 116.855 115.700 0.101 0.000 2.400 107 S HA 0.232 4.702 4.470 0.000 0.000 0.295 107 S C 0.275 174.971 174.600 0.160 0.000 1.113 107 S CA -0.613 57.660 58.200 0.120 0.000 1.064 107 S CB -0.003 63.303 63.200 0.176 0.000 0.990 107 S HN 0.349 nan 8.310 nan 0.000 0.502 108 V N 2.208 122.185 119.914 0.106 0.000 2.686 108 V HA 0.882 5.002 4.120 0.000 0.000 0.295 108 V C -0.048 176.124 176.094 0.130 0.000 1.057 108 V CA -0.642 61.729 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 0.766 nan 8.190 nan 0.000 0.477 109 S N 5.546 121.354 115.700 0.179 0.000 2.733 109 S HA 0.614 5.084 4.470 0.000 0.000 0.294 109 S C -1.042 173.634 174.600 0.126 0.000 1.149 109 S CA -0.687 57.634 58.200 0.201 0.000 1.034 109 S CB 1.294 64.808 63.200 0.523 0.000 1.015 109 S HN 1.472 nan 8.310 nan 0.000 0.486 110 L N 3.799 125.058 121.223 0.060 0.000 2.261 110 L HA 0.839 5.179 4.340 0.000 0.000 0.289 110 L C -0.216 176.677 176.870 0.039 0.000 1.059 110 L CA -0.231 54.628 54.840 0.032 0.000 0.816 110 L CB 0.242 42.281 42.059 -0.034 0.000 1.191 110 L HN 0.985 nan 8.230 nan 0.000 0.431 111 A N 3.677 126.544 122.820 0.078 0.000 2.386 111 A HA 0.792 5.112 4.320 0.000 0.000 0.311 111 A C -0.519 177.120 177.584 0.092 0.000 1.068 111 A CA -0.401 51.676 52.037 0.066 0.000 0.743 111 A CB 1.626 20.681 19.000 0.091 0.000 1.258 111 A HN 0.720 nan 8.150 nan 0.000 0.429 112 S N 0.322 116.050 115.700 0.046 0.000 2.758 112 S HA 0.767 5.237 4.470 0.000 0.000 0.292 112 S C -0.906 173.724 174.600 0.049 0.000 1.131 112 S CA -0.405 57.811 58.200 0.026 0.000 0.997 112 S CB 0.956 64.149 63.200 -0.013 0.000 1.111 112 S HN 1.123 nan 8.310 nan 0.000 0.552 113 L N 1.886 123.123 121.223 0.023 0.000 2.322 113 L HA 0.840 5.180 4.340 0.000 0.000 0.281 113 L C -0.717 176.189 176.870 0.060 0.000 1.014 113 L CA -0.285 54.580 54.840 0.042 0.000 0.815 113 L CB 1.048 43.114 42.059 0.011 0.000 1.247 113 L HN 0.723 nan 8.230 nan 0.000 0.421 114 A N 3.943 126.804 122.820 0.068 0.000 2.457 114 A HA 0.723 5.043 4.320 0.000 0.000 0.283 114 A C 0.359 177.950 177.584 0.011 0.000 1.166 114 A CA 0.085 52.146 52.037 0.040 0.000 0.740 114 A CB 0.342 19.367 19.000 0.040 0.000 1.181 114 A HN 1.608 nan 8.150 nan 0.000 0.446 115 G N 2.629 111.428 108.800 -0.000 0.000 2.578 115 G HA2 -0.281 3.679 3.960 0.000 0.000 0.275 115 G HA3 -0.281 3.679 3.960 0.000 0.000 0.275 115 G C 0.462 175.358 174.900 -0.007 0.000 1.271 115 G CA 0.659 45.755 45.100 -0.007 0.000 0.941 115 G HN 1.474 nan 8.290 nan 0.000 0.564 116 D N 0.955 121.348 120.400 -0.012 0.000 2.338 116 D HA 0.108 4.748 4.640 0.000 0.000 0.239 116 D C 0.753 177.041 176.300 -0.021 0.000 1.095 116 D CA 0.977 54.968 54.000 -0.016 0.000 0.888 116 D CB 0.041 40.831 40.800 -0.017 0.000 0.899 116 D HN 0.618 nan 8.370 nan 0.000 0.525 117 K N 0.334 120.726 120.400 -0.013 0.000 2.477 117 K HA 0.477 4.797 4.320 0.000 0.000 0.255 117 K C -0.242 176.368 176.600 0.016 0.000 0.952 117 K CA -1.036 55.243 56.287 -0.013 0.000 0.826 117 K CB 2.675 35.169 32.500 -0.011 0.000 1.331 117 K HN 0.018 nan 8.250 nan 0.000 0.437 118 I N -0.397 120.184 120.570 0.020 0.000 2.342 118 I HA 0.277 4.447 4.170 0.000 0.000 0.291 118 I C -0.659 175.553 176.117 0.157 0.000 1.010 118 I CA -0.658 60.681 61.300 0.065 0.000 1.308 118 I CB 0.452 38.469 38.000 0.028 0.000 1.400 118 I HN 0.494 nan 8.210 nan 0.000 0.488 119 Y N 7.475 127.789 120.300 0.024 0.000 2.556 119 Y HA 0.369 4.919 4.550 -0.000 0.000 0.352 119 Y C -0.314 175.625 175.900 0.065 0.000 1.006 119 Y CA -1.260 56.863 58.100 0.038 0.000 1.277 119 Y CB 0.467 38.944 38.460 0.028 0.000 1.136 119 Y HN 0.478 nan 8.280 nan 0.000 0.523 120 V N 9.318 129.352 119.914 0.200 0.000 2.425 120 V HA -0.090 4.030 4.120 0.000 0.000 0.276 120 V C 1.401 177.382 176.094 -0.188 0.000 1.017 120 V CA 0.477 62.805 62.300 0.046 0.000 1.062 120 V CB 0.112 32.026 31.823 0.152 0.000 0.997 120 V HN 0.879 nan 8.190 nan 0.000 0.476 121 L N 2.744 123.806 121.223 -0.268 0.000 2.162 121 L HA 0.220 4.560 4.340 0.000 0.000 0.205 121 L C 0.952 177.728 176.870 -0.156 0.000 1.086 121 L CA 1.165 55.814 54.840 -0.318 0.000 0.778 121 L CB 0.092 41.998 42.059 -0.255 0.000 0.928 121 L HN 0.666 nan 8.230 nan 0.000 0.446 122 D N -0.937 119.400 120.400 -0.105 0.000 2.609 122 D HA 0.293 4.934 4.640 0.000 0.000 0.239 122 D C -1.357 174.886 176.300 -0.095 0.000 1.229 122 D CA -0.470 53.476 54.000 -0.090 0.000 0.808 122 D CB 2.594 43.347 40.800 -0.079 0.000 1.448 122 D HN -0.151 nan 8.370 nan 0.000 0.433 123 R N 1.282 121.703 120.500 -0.131 0.000 2.707 123 R HA 0.574 4.915 4.340 0.000 0.000 0.272 123 R C -2.106 174.116 176.300 -0.130 0.000 1.011 123 R CA -0.602 55.386 56.100 -0.186 0.000 0.893 123 R CB 0.395 30.426 30.300 -0.449 0.000 1.233 123 R HN 0.320 nan 8.270 nan 0.000 0.464 124 I N 1.573 122.086 120.570 -0.094 0.000 2.478 124 I HA 0.283 4.453 4.170 0.000 0.000 0.287 124 I C -0.291 175.800 176.117 -0.044 0.000 1.042 124 I CA -0.757 60.507 61.300 -0.059 0.000 1.067 124 I CB 2.277 40.264 38.000 -0.022 0.000 1.233 124 I HN 0.365 nan 8.210 nan 0.000 0.431 125 V N 4.938 124.822 119.914 -0.050 0.000 2.583 125 V HA 0.293 4.413 4.120 0.000 0.000 0.287 125 V C 0.630 176.727 176.094 0.005 0.000 1.051 125 V CA -0.607 61.679 62.300 -0.022 0.000 1.010 125 V CB 1.347 33.152 31.823 -0.030 0.000 0.988 125 V HN 0.904 nan 8.190 nan 0.000 0.478 126 S N 3.691 119.407 115.700 0.027 0.000 2.560 126 S HA 0.123 4.593 4.470 0.000 0.000 0.284 126 S C 0.574 175.186 174.600 0.019 0.000 1.327 126 S CA -0.450 57.767 58.200 0.028 0.000 1.055 126 S CB 0.726 63.951 63.200 0.042 0.000 0.868 126 S HN 0.720 nan 8.310 nan 0.000 0.506 127 E N 1.227 121.436 120.200 0.015 0.000 2.463 127 E HA 0.054 4.404 4.350 0.000 0.000 0.191 127 E C 0.336 176.944 176.600 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 0.577 121.088 120.500 0.018 0.000 2.679 128 R HA 0.086 4.426 4.340 0.000 0.000 0.269 128 R C 1.154 177.465 176.300 0.018 0.000 1.076 128 R CA -0.201 55.911 56.100 0.019 0.000 1.160 128 R CB 0.528 30.842 30.300 0.024 0.000 1.054 128 R HN -0.078 nan 8.270 nan 0.000 0.507 129 E N 0.884 121.094 120.200 0.016 0.000 2.007 129 E HA -0.171 4.179 4.350 0.000 0.000 0.194 129 E C 0.338 176.948 176.600 0.017 0.000 0.999 129 E CA 1.060 57.469 56.400 0.014 0.000 0.811 129 E CB -0.116 29.591 29.700 0.012 0.000 0.762 129 E HN 0.226 nan 8.360 nan 0.000 0.450 130 L N 2.457 123.691 121.223 0.018 0.000 2.401 130 L HA 0.150 4.490 4.340 0.000 0.000 0.283 130 L C 0.063 176.950 176.870 0.028 0.000 1.151 130 L CA 0.165 55.017 54.840 0.021 0.000 0.942 130 L CB -0.408 41.662 42.059 0.018 0.000 1.283 130 L HN 0.044 nan 8.230 nan 0.000 0.442 131 R N 3.121 123.640 120.500 0.032 0.000 2.810 131 R HA 0.891 5.231 4.340 0.000 0.000 0.245 131 R C -1.369 174.966 176.300 0.058 0.000 1.168 131 R CA -1.084 55.042 56.100 0.045 0.000 1.096 131 R CB 1.221 31.546 30.300 0.040 0.000 1.259 131 R HN 0.192 nan 8.270 nan 0.000 0.518 132 V N 1.231 121.199 119.914 0.090 0.000 2.524 132 V HA 0.349 4.469 4.120 0.000 0.000 0.297 132 V C -0.718 175.511 176.094 0.226 0.000 1.035 132 V CA -0.781 61.598 62.300 0.132 0.000 0.867 132 V CB 1.745 33.639 31.823 0.118 0.000 1.004 132 V HN 0.581 nan 8.190 nan 0.000 0.426 133 V N 5.147 125.189 119.914 0.213 0.000 2.815 133 V HA 0.731 4.851 4.120 0.000 0.000 0.314 133 V C -0.824 175.491 176.094 0.369 0.000 1.064 133 V CA -0.713 61.698 62.300 0.185 0.000 0.952 133 V CB 1.836 33.687 31.823 0.046 0.000 1.020 133 V HN 0.837 nan 8.190 nan 0.000 0.439 134 F N 1.748 121.719 119.950 0.034 0.000 3.152 134 F HA 0.686 5.213 4.527 -0.000 0.000 0.367 134 F C -3.019 172.806 175.800 0.043 0.000 1.272 134 F CA -2.923 55.105 58.000 0.047 0.000 1.172 134 F CB 0.146 39.190 39.000 0.073 0.000 1.552 134 F HN 0.255 nan 8.300 nan 0.000 0.616 135 P HA 0.021 nan 4.420 nan 0.000 0.268 135 P C 0.522 177.803 177.300 -0.032 0.000 1.189 135 P CA 0.073 63.152 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 1.365 121.906 120.570 -0.048 0.000 2.826 136 I HA -0.090 4.080 4.170 0.000 0.000 0.295 136 I C 1.798 177.971 176.117 0.094 0.000 1.213 136 I CA 1.548 62.844 61.300 -0.007 0.000 1.436 136 I CB -0.740 37.255 38.000 -0.009 0.000 1.348 136 I HN 0.790 nan 8.210 nan 0.000 0.570 137 G N 5.950 114.856 108.800 0.176 0.000 2.320 137 G HA2 -0.333 3.627 3.960 0.000 0.000 0.242 137 G HA3 -0.333 3.627 3.960 0.000 0.000 0.242 137 G C 0.560 175.624 174.900 0.272 0.000 1.033 137 G CA 0.088 45.418 45.100 0.383 0.000 0.620 137 G HN 0.658 nan 8.290 nan 0.000 0.517 138 I N 1.778 122.454 120.570 0.177 0.000 3.163 138 I HA -0.048 4.122 4.170 0.000 0.000 0.332 138 I C -0.385 175.825 176.117 0.155 0.000 1.205 138 I CA 0.416 61.806 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 0.312 nan 8.210 nan 0.000 0.532 139 N N 6.591 125.348 118.700 0.095 0.000 2.437 139 N HA 0.475 5.215 4.740 0.000 0.000 0.259 139 N C -1.028 174.504 175.510 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 40.480 38.487 0.024 0.000 1.122 139 N HN 0.369 nan 8.380 nan 0.000 0.499 140 V N 3.629 123.540 119.914 -0.004 0.000 2.638 140 V HA 0.600 4.720 4.120 0.000 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 2.247 33.912 31.823 -0.264 0.000 0.999 140 V HN 0.482 nan 8.190 nan 0.000 0.424 141 P HA 0.060 nan 4.420 nan 0.000 0.258 141 P C 0.455 177.686 177.300 -0.116 0.000 1.172 141 P CA 0.735 63.783 63.100 -0.086 0.000 0.762 141 P CB 0.804 32.466 31.700 -0.063 0.000 0.764 142 A N 4.785 127.559 122.820 -0.077 0.000 2.121 142 A HA -0.042 4.278 4.320 0.000 0.000 0.218 142 A C 1.879 179.421 177.584 -0.070 0.000 1.154 142 A CA 1.498 53.490 52.037 -0.074 0.000 0.679 142 A CB -0.919 18.057 19.000 -0.041 0.000 0.795 142 A HN 0.526 nan 8.150 nan 0.000 0.458 143 A N -1.422 121.362 122.820 -0.061 0.000 2.252 143 A HA 0.502 4.822 4.320 0.000 0.000 0.207 143 A C 1.518 179.069 177.584 -0.054 0.000 1.194 143 A CA 1.155 53.163 52.037 -0.047 0.000 0.809 143 A CB -0.419 18.561 19.000 -0.032 0.000 0.814 143 A HN 1.116 nan 8.150 nan 0.000 0.482 144 A N -1.247 121.521 122.820 -0.086 0.000 2.664 144 A HA 0.379 4.699 4.320 0.000 0.000 0.222 144 A C 0.792 178.304 177.584 -0.121 0.000 1.320 144 A CA 0.779 52.767 52.037 -0.081 0.000 1.029 144 A CB -0.042 18.922 19.000 -0.060 0.000 1.318 144 A HN 0.520 nan 8.150 nan 0.000 0.589 145 T N -2.957 111.491 114.554 -0.177 0.000 2.856 145 T HA 0.671 5.021 4.350 0.000 0.000 0.283 145 T C 1.196 175.819 174.700 -0.130 0.000 1.008 145 T CA 0.045 62.029 62.100 -0.193 0.000 0.997 145 T CB 1.775 70.464 68.868 -0.299 0.000 0.992 145 T HN 0.684 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 0.022 4.342 4.320 0.000 0.000 0.218 146 A C 2.640 180.196 177.584 -0.046 0.000 1.203 146 A CA 2.401 54.392 52.037 -0.078 0.000 0.638 146 A CB -1.607 17.345 19.000 -0.079 0.000 0.831 146 A HN 1.433 nan 8.150 nan 0.000 0.450 147 A N -0.867 121.925 122.820 -0.046 0.000 1.958 147 A HA -0.042 4.278 4.320 0.000 0.000 0.221 147 A C 2.447 180.016 177.584 -0.026 0.000 1.178 147 A CA 2.467 54.493 52.037 -0.018 0.000 0.642 147 A CB -1.537 17.460 19.000 -0.005 0.000 0.816 147 A HN 0.920 nan 8.150 nan 0.000 0.453 148 G N -0.575 108.194 108.800 -0.052 0.000 2.414 148 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 148 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 148 G C 1.651 176.528 174.900 -0.038 0.000 1.188 148 G CA 1.057 46.128 45.100 -0.048 0.000 0.783 148 G HN 0.595 nan 8.290 nan 0.000 0.537 149 K N 0.018 120.393 120.400 -0.041 0.000 2.020 149 K HA -0.092 4.228 4.320 0.000 0.000 0.212 149 K C 2.549 179.134 176.600 -0.025 0.000 1.050 149 K CA 1.375 57.645 56.287 -0.029 0.000 0.929 149 K CB -0.582 31.903 32.500 -0.025 0.000 0.714 149 K HN 0.183 nan 8.250 nan 0.000 0.443 150 V N 1.999 121.899 119.914 -0.023 0.000 2.282 150 V HA -0.262 3.858 4.120 0.000 0.000 0.249 150 V C 2.265 178.332 176.094 -0.045 0.000 1.057 150 V CA 1.758 64.040 62.300 -0.030 0.000 1.032 150 V CB -0.444 31.368 31.823 -0.019 0.000 0.645 150 V HN 0.297 nan 8.190 nan 0.000 0.447 151 L N -1.149 120.056 121.223 -0.030 0.000 2.191 151 L HA -0.182 4.158 4.340 0.000 0.000 0.212 151 L C 2.313 179.174 176.870 -0.015 0.000 1.103 151 L CA 0.940 55.766 54.840 -0.023 0.000 0.769 151 L CB -0.446 41.610 42.059 -0.006 0.000 0.908 151 L HN 0.310 nan 8.230 nan 0.000 0.438 152 L N -0.455 120.758 121.223 -0.018 0.000 2.109 152 L HA -0.050 4.290 4.340 0.000 0.000 0.207 152 L C 2.754 179.616 176.870 -0.014 0.000 1.086 152 L CA 1.714 56.548 54.840 -0.011 0.000 0.760 152 L CB -1.109 40.941 42.059 -0.014 0.000 0.910 152 L HN 0.126 nan 8.230 nan 0.000 0.437 153 A N -0.153 122.650 122.820 -0.029 0.000 1.892 153 A HA -0.132 4.188 4.320 0.000 0.000 0.218 153 A C 1.839 179.398 177.584 -0.042 0.000 1.188 153 A CA 1.549 53.565 52.037 -0.035 0.000 0.631 153 A CB -0.978 17.995 19.000 -0.046 0.000 0.822 153 A HN 0.322 nan 8.150 nan 0.000 0.447 154 A N -0.907 121.866 122.820 -0.078 0.000 3.077 154 A HA 0.524 4.844 4.320 0.000 0.000 0.255 154 A C -0.239 177.386 177.584 0.068 0.000 1.728 154 A CA 0.077 52.055 52.037 -0.098 0.000 1.383 154 A CB -0.910 17.829 19.000 -0.435 0.000 1.097 154 A HN 0.614 nan 8.150 nan 0.000 0.634 155 L N 0.399 121.655 121.223 0.055 0.000 2.482 155 L HA 0.556 4.896 4.340 0.000 0.000 0.263 155 L C -2.727 174.168 176.870 0.043 0.000 0.957 155 L CA -1.681 53.200 54.840 0.067 0.000 0.836 155 L CB 2.088 44.173 42.059 0.043 0.000 1.324 155 L HN 0.049 nan 8.230 nan 0.000 0.406 156 P HA 0.055 nan 4.420 nan 0.000 0.261 156 P C -0.286 177.024 177.300 0.016 0.000 1.165 156 P CA 0.323 63.439 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 1.609 122.017 120.400 0.013 0.000 2.389 157 D HA -0.128 4.512 4.640 0.000 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 0.057 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 -0.306 119.898 120.200 0.006 0.000 2.201 158 E HA 0.003 4.353 4.350 0.000 0.000 0.193 158 E C 2.094 178.696 176.600 0.003 0.000 0.957 158 E CA 0.802 57.205 56.400 0.004 0.000 0.858 158 E CB -0.827 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 0.844 115.400 114.554 0.005 0.000 2.851 159 T HA -0.010 4.340 4.350 0.000 0.000 0.262 159 T C 1.909 176.611 174.700 0.003 0.000 1.043 159 T CA 1.073 63.175 62.100 0.003 0.000 1.140 159 T CB -0.235 68.636 68.868 0.004 0.000 0.872 159 T HN 0.226 nan 8.240 nan 0.000 0.446 160 L N 1.392 122.618 121.223 0.005 0.000 2.265 160 L HA -0.006 4.334 4.340 0.000 0.000 0.215 160 L C 2.272 179.142 176.870 -0.000 0.000 1.117 160 L CA 1.646 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 0.120 nan 8.230 nan 0.000 0.441 161 Q N -0.771 119.029 119.800 -0.000 0.000 2.137 161 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 161 Q C 2.187 178.185 176.000 -0.003 0.000 0.960 161 Q CA 1.499 57.301 55.803 -0.002 0.000 0.847 161 Q CB -0.182 28.555 28.738 -0.001 0.000 0.915 161 Q HN 0.545 nan 8.270 nan 0.000 0.448 162 A N 0.204 123.022 122.820 -0.002 0.000 1.930 162 A HA 0.014 4.334 4.320 0.000 0.000 0.217 162 A C 2.158 179.740 177.584 -0.005 0.000 1.175 162 A CA 1.452 53.486 52.037 -0.004 0.000 0.627 162 A CB -0.937 18.061 19.000 -0.004 0.000 0.815 162 A HN 0.449 nan 8.150 nan 0.000 0.443 163 A N -0.977 121.840 122.820 -0.004 0.000 2.216 163 A HA 0.256 4.576 4.320 0.000 0.000 0.214 163 A C 1.066 178.646 177.584 -0.007 0.000 1.160 163 A CA 0.761 52.794 52.037 -0.006 0.000 0.725 163 A CB -0.417 18.580 19.000 -0.005 0.000 0.784 163 A HN 0.439 nan 8.150 nan 0.000 0.472 164 L N -0.889 120.330 121.223 -0.006 0.000 2.960 164 L HA 0.293 4.633 4.340 0.000 0.000 0.274 164 L C 1.186 178.053 176.870 -0.006 0.000 1.327 164 L CA -0.177 54.659 54.840 -0.007 0.000 0.860 164 L CB 0.764 42.819 42.059 -0.007 0.000 1.239 164 L HN 0.246 nan 8.230 nan 0.000 0.551 165 G N -0.234 108.562 108.800 -0.006 0.000 3.262 165 G HA2 0.417 4.377 3.960 0.000 0.000 0.228 165 G HA3 0.417 4.377 3.960 0.000 0.000 0.228 165 G C 0.269 175.166 174.900 -0.005 0.000 1.197 165 G CA 0.881 45.978 45.100 -0.005 0.000 0.819 165 G HN 0.477 nan 8.290 nan 0.000 0.531 166 E N -0.664 119.533 120.200 -0.005 0.000 2.430 166 E HA 0.577 4.927 4.350 0.000 0.000 0.279 166 E C -0.881 175.716 176.600 -0.005 0.000 1.003 166 E CA -1.017 55.380 56.400 -0.005 0.000 0.801 166 E CB 0.291 29.988 29.700 -0.005 0.000 1.313 166 E HN 0.064 nan 8.360 nan 0.000 0.459 167 Q N 1.141 120.938 119.800 -0.004 0.000 2.275 167 Q HA 0.287 4.627 4.340 0.000 0.000 0.293 167 Q C -0.144 175.853 176.000 -0.005 0.000 1.129 167 Q CA 0.027 55.827 55.803 -0.004 0.000 0.971 167 Q CB -0.709 28.027 28.738 -0.003 0.000 1.098 167 Q HN 0.528 nan 8.270 nan 0.000 0.386 168 L N 5.658 126.877 121.223 -0.006 0.000 2.536 168 L HA 0.006 4.346 4.340 0.000 0.000 0.294 168 L C -1.673 175.193 176.870 -0.007 0.000 1.257 168 L CA -0.524 54.312 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 0.570 nan 8.230 nan 0.000 0.517 169 P HA 0.021 nan 4.420 nan 0.000 0.265 169 P C -0.350 176.949 177.300 -0.002 0.000 1.187 169 P CA -0.033 63.064 63.100 -0.005 0.000 0.766 169 P CB 0.536 32.231 31.700 -0.009 0.000 0.820 170 V N 0.711 120.626 119.914 0.003 0.000 2.592 170 V HA 0.187 4.307 4.120 0.000 0.000 0.278 170 V C 1.369 177.469 176.094 0.011 0.000 1.087 170 V CA -0.255 62.048 62.300 0.004 0.000 1.282 170 V CB -0.352 31.473 31.823 0.002 0.000 1.543 170 V HN 0.333 nan 8.190 nan 0.000 0.606 171 L N 1.444 122.679 121.223 0.021 0.000 2.349 171 L HA 0.010 4.350 4.340 0.000 0.000 0.220 171 L C 1.484 178.367 176.870 0.022 0.000 1.130 171 L CA 1.913 56.774 54.840 0.035 0.000 0.791 171 L CB -0.647 41.462 42.059 0.083 0.000 0.918 171 L HN 0.940 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 0.176 4.526 4.350 0.000 0.000 0.289 172 T C 0.568 175.267 174.700 -0.001 0.000 1.056 172 T CA 0.081 62.181 62.100 0.001 0.000 1.088 172 T CB 1.472 70.337 68.868 -0.004 0.000 1.519 172 T HN -0.225 nan 8.240 nan 0.000 0.488 173 S N -0.350 115.347 115.700 -0.005 0.000 2.371 173 S HA 0.068 4.538 4.470 0.000 0.000 0.219 173 S C 1.338 175.936 174.600 -0.004 0.000 1.040 173 S CA 0.928 59.125 58.200 -0.005 0.000 0.958 173 S CB -0.986 62.210 63.200 -0.006 0.000 0.860 173 S HN 0.678 nan 8.310 nan 0.000 0.487 174 N N 1.334 120.030 118.700 -0.006 0.000 2.434 174 N HA 0.127 4.867 4.740 0.000 0.000 0.196 174 N C -0.137 175.369 175.510 -0.005 0.000 1.183 174 N CA 0.116 53.163 53.050 -0.006 0.000 0.849 174 N CB 0.123 38.606 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 0.115 4.465 4.350 0.000 0.000 0.314 175 T C 0.328 175.026 174.700 -0.005 0.000 1.077 175 T CA -0.044 62.054 62.100 -0.003 0.000 1.095 175 T CB 0.582 69.450 68.868 0.000 0.000 0.987 175 T HN -0.064 nan 8.240 nan 0.000 0.546 176 L N 1.175 122.394 121.223 -0.007 0.000 2.399 176 L HA 0.615 4.955 4.340 0.000 0.000 0.265 176 L C 1.156 178.023 176.870 -0.005 0.000 1.089 176 L CA -0.261 54.575 54.840 -0.006 0.000 0.802 176 L CB 0.431 42.485 42.059 -0.008 0.000 1.180 176 L HN 0.794 nan 8.230 nan 0.000 0.454 177 G N 0.342 109.139 108.800 -0.004 0.000 2.510 177 G HA2 0.334 4.294 3.960 0.000 0.000 0.280 177 G HA3 0.334 4.294 3.960 0.000 0.000 0.280 177 G C 0.702 175.600 174.900 -0.004 0.000 1.386 177 G CA -0.466 44.632 45.100 -0.004 0.000 1.047 177 G HN 0.555 nan 8.290 nan 0.000 0.527 178 R N -0.534 119.964 120.500 -0.004 0.000 2.065 178 R HA 0.003 4.343 4.340 0.000 0.000 0.224 178 R C 2.604 178.902 176.300 -0.003 0.000 1.161 178 R CA 0.807 56.905 56.100 -0.004 0.000 0.923 178 R CB -0.500 29.798 30.300 -0.003 0.000 0.822 178 R HN 0.311 nan 8.270 nan 0.000 0.437 179 K N 1.086 121.484 120.400 -0.002 0.000 2.020 179 K HA -0.151 4.169 4.320 0.000 0.000 0.212 179 K C 2.219 178.818 176.600 -0.002 0.000 1.050 179 K CA 1.596 57.882 56.287 -0.002 0.000 0.929 179 K CB -0.616 31.883 32.500 -0.001 0.000 0.714 179 K HN 0.219 nan 8.250 nan 0.000 0.443 180 A N 1.489 124.308 122.820 -0.002 0.000 1.940 180 A HA -0.222 4.098 4.320 0.000 0.000 0.221 180 A C 2.249 179.832 177.584 -0.002 0.000 1.190 180 A CA 1.782 53.818 52.037 -0.001 0.000 0.647 180 A CB -0.631 18.368 19.000 -0.002 0.000 0.821 180 A HN 0.267 nan 8.150 nan 0.000 0.457 181 L N -0.506 120.715 121.223 -0.004 0.000 2.023 181 L HA -0.053 4.287 4.340 0.000 0.000 0.205 181 L C 2.403 179.270 176.870 -0.005 0.000 1.073 181 L CA 1.750 56.587 54.840 -0.006 0.000 0.745 181 L CB -0.433 41.621 42.059 -0.008 0.000 0.900 181 L HN 0.146 nan 8.230 nan 0.000 0.435 182 V N 0.439 120.350 119.914 -0.004 0.000 2.439 182 V HA -0.350 3.770 4.120 0.000 0.000 0.253 182 V C 2.667 178.760 176.094 -0.002 0.000 1.074 182 V CA 1.673 63.971 62.300 -0.003 0.000 1.076 182 V CB -0.993 30.829 31.823 -0.002 0.000 0.664 182 V HN 0.424 nan 8.190 nan 0.000 0.461 183 K N 0.110 120.509 120.400 -0.002 0.000 1.965 183 K HA -0.180 4.140 4.320 0.000 0.000 0.214 183 K C 2.133 178.733 176.600 -0.000 0.000 1.046 183 K CA 1.630 57.917 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 -0.096 4.244 4.340 0.000 0.000 0.207 184 Q C 2.231 178.230 176.000 -0.001 0.000 0.984 184 Q CA 0.865 56.669 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 0.036 121.256 121.223 -0.004 0.000 2.197 185 L HA -0.260 4.080 4.340 0.000 0.000 0.215 185 L C 2.249 179.114 176.870 -0.008 0.000 1.095 185 L CA 0.990 55.825 54.840 -0.007 0.000 0.764 185 L CB -0.290 41.765 42.059 -0.007 0.000 0.897 185 L HN 0.177 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 4.380 4.470 0.000 0.000 0.219 186 S C 1.706 176.303 174.600 -0.005 0.000 1.040 186 S CA 0.386 58.583 58.200 -0.005 0.000 0.958 186 S CB -0.020 63.179 63.200 -0.003 0.000 0.860 186 S HN 0.382 nan 8.310 nan 0.000 0.487 187 E N 1.044 121.243 120.200 -0.002 0.000 2.108 187 E HA -0.211 4.139 4.350 0.000 0.000 0.203 187 E C 2.256 178.855 176.600 -0.001 0.000 1.022 187 E CA 1.901 58.302 56.400 0.001 0.000 0.823 187 E CB -0.558 29.145 29.700 0.005 0.000 0.744 187 E HN 0.543 nan 8.360 nan 0.000 0.456 188 V N -0.908 119.005 119.914 -0.002 0.000 2.515 188 V HA -0.191 3.929 4.120 0.000 0.000 0.250 188 V C 2.108 178.193 176.094 -0.016 0.000 1.058 188 V CA 1.471 63.769 62.300 -0.004 0.000 1.064 188 V CB -0.571 31.249 31.823 -0.004 0.000 0.675 188 V HN 0.120 nan 8.190 nan 0.000 0.461 189 R N 0.176 120.665 120.500 -0.019 0.000 2.083 189 R HA -0.177 4.163 4.340 0.000 0.000 0.237 189 R C 2.572 178.859 176.300 -0.021 0.000 1.137 189 R CA 2.430 58.514 56.100 -0.027 0.000 0.951 189 R CB -0.468 29.819 30.300 -0.021 0.000 0.851 189 R HN 0.664 nan 8.270 nan 0.000 0.434 190 Q N 0.102 119.894 119.800 -0.013 0.000 1.942 190 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 190 Q C 2.314 178.308 176.000 -0.009 0.000 0.987 190 Q CA 2.099 57.897 55.803 -0.009 0.000 0.844 190 Q CB -0.208 28.527 28.738 -0.005 0.000 0.911 190 Q HN 0.381 nan 8.270 nan 0.000 0.423 191 S N -0.868 114.829 115.700 -0.006 0.000 2.419 191 S HA -0.058 4.412 4.470 0.000 0.000 0.233 191 S C 1.635 176.230 174.600 -0.007 0.000 1.016 191 S CA 1.015 59.212 58.200 -0.005 0.000 0.974 191 S CB -0.264 62.935 63.200 -0.001 0.000 0.786 191 S HN 0.683 nan 8.310 nan 0.000 0.492 192 G N 0.205 108.998 108.800 -0.011 0.000 2.199 192 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 192 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 192 G C 0.228 175.124 174.900 -0.008 0.000 0.982 192 G CA 0.504 45.594 45.100 -0.017 0.000 0.632 192 G HN 1.666 nan 8.290 nan 0.000 0.529 193 V N -2.629 117.288 119.914 0.005 0.000 3.113 193 V HA 1.046 5.166 4.120 0.000 0.000 0.316 193 V C 0.054 176.174 176.094 0.044 0.000 1.125 193 V CA -0.329 61.987 62.300 0.027 0.000 1.026 193 V CB 1.838 33.678 31.823 0.029 0.000 1.080 193 V HN 1.991 nan 8.190 nan 0.000 0.444 194 A N 1.394 124.261 122.820 0.079 0.000 2.539 194 A HA 0.962 5.282 4.320 0.000 0.000 0.296 194 A C -0.361 177.321 177.584 0.163 0.000 1.073 194 A CA -0.029 52.059 52.037 0.084 0.000 0.700 194 A CB 1.799 20.819 19.000 0.034 0.000 1.296 194 A HN 2.098 nan 8.150 nan 0.000 0.405 195 S N -0.111 115.673 115.700 0.140 0.000 2.600 195 S HA 0.797 5.267 4.470 0.000 0.000 0.300 195 S C -1.174 173.381 174.600 -0.076 0.000 1.087 195 S CA -0.428 57.860 58.200 0.147 0.000 0.965 195 S CB 1.892 65.290 63.200 0.330 0.000 1.089 195 S HN 0.894 nan 8.310 nan 0.000 0.496 196 D N 0.612 120.837 120.400 -0.291 0.000 2.616 196 D HA 0.410 5.050 4.640 0.000 0.000 0.238 196 D C -1.445 174.705 176.300 -0.251 0.000 1.354 196 D CA -0.394 53.471 54.000 -0.226 0.000 0.970 196 D CB 0.776 41.445 40.800 -0.218 0.000 1.369 196 D HN 0.612 nan 8.370 nan 0.000 0.585 197 L N 3.622 124.773 121.223 -0.121 0.000 2.324 197 L HA 0.421 4.761 4.340 0.000 0.000 0.274 197 L C -0.433 176.405 176.870 -0.053 0.000 1.012 197 L CA -0.932 53.860 54.840 -0.080 0.000 0.859 197 L CB 1.346 43.394 42.059 -0.019 0.000 1.224 197 L HN 0.419 nan 8.230 nan 0.000 0.429 198 D N 2.068 122.431 120.400 -0.060 0.000 2.689 198 D HA -0.190 4.450 4.640 0.000 0.000 0.237 198 D C 0.668 176.950 176.300 -0.029 0.000 1.148 198 D CA 1.172 55.146 54.000 -0.044 0.000 0.656 198 D CB -0.494 40.288 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 -0.021 0.000 2.474 199 E HA 0.052 4.402 4.350 0.000 0.000 0.215 199 E C 1.455 178.083 176.600 0.048 0.000 0.867 199 E CA -0.188 56.211 56.400 -0.000 0.000 1.135 199 E CB 0.524 30.215 29.700 -0.015 0.000 1.147 199 E HN 0.615 nan 8.360 nan 0.000 0.534 200 H N 0.062 119.084 119.070 -0.081 0.000 2.406 200 H HA 0.295 4.851 4.556 0.000 0.000 0.304 200 H C 0.117 175.406 175.328 -0.065 0.000 1.042 200 H CA 0.552 56.552 56.048 -0.080 0.000 1.360 200 H CB 0.823 30.517 29.762 -0.114 0.000 1.448 200 H HN -0.089 nan 8.280 nan 0.000 0.553 201 I N 2.130 122.591 120.570 -0.181 0.000 2.649 201 I HA 0.066 4.236 4.170 0.000 0.000 0.289 201 I C -1.265 174.776 176.117 -0.126 0.000 1.222 201 I CA -0.951 60.212 61.300 -0.228 0.000 1.046 201 I CB 2.420 40.188 38.000 -0.387 0.000 1.272 201 I HN 0.076 nan 8.210 nan 0.000 0.425 202 D N 5.724 126.074 120.400 -0.083 0.000 2.455 202 D HA 0.223 4.863 4.640 0.000 0.000 0.265 202 D C 1.102 177.368 176.300 -0.057 0.000 1.284 202 D CA 1.624 55.591 54.000 -0.056 0.000 0.944 202 D CB 0.866 41.643 40.800 -0.039 0.000 1.121 202 D HN 1.002 nan 8.370 nan 0.000 0.525 203 G N 1.193 109.962 108.800 -0.052 0.000 2.284 203 G HA2 -0.202 3.758 3.960 0.000 0.000 0.201 203 G HA3 -0.202 3.758 3.960 0.000 0.000 0.201 203 G C 0.108 174.977 174.900 -0.051 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 1.207 121.074 119.914 -0.078 0.000 2.630 204 V HA 0.863 4.983 4.120 0.000 0.000 0.305 204 V C -0.336 175.690 176.094 -0.113 0.000 1.046 204 V CA 0.173 62.417 62.300 -0.092 0.000 0.934 204 V CB 2.036 33.782 31.823 -0.127 0.000 1.003 204 V HN 0.524 nan 8.190 nan 0.000 0.451 205 S N 3.350 118.964 115.700 -0.143 0.000 2.541 205 S HA 0.781 5.251 4.470 0.000 0.000 0.280 205 S C -0.933 173.433 174.600 -0.391 0.000 1.112 205 S CA -0.565 57.472 58.200 -0.272 0.000 0.925 205 S CB 1.920 64.972 63.200 -0.245 0.000 1.067 205 S HN 1.131 nan 8.310 nan 0.000 0.479 206 S N 1.511 116.854 115.700 -0.595 0.000 2.540 206 S HA 0.859 5.329 4.470 0.000 0.000 0.275 206 S C -1.421 172.765 174.600 -0.689 0.000 1.123 206 S CA -0.741 57.164 58.200 -0.491 0.000 0.907 206 S CB 0.677 63.716 63.200 -0.267 0.000 1.081 206 S HN 0.400 nan 8.310 nan 0.000 0.476 207 F N 0.708 120.654 119.950 -0.007 0.000 2.563 207 F HA 0.908 5.435 4.527 0.000 0.000 0.316 207 F C 0.381 176.181 175.800 -0.000 0.000 1.076 207 F CA -0.564 57.433 58.000 -0.004 0.000 0.921 207 F CB 2.337 41.338 39.000 0.002 0.000 1.209 207 F HN 1.050 nan 8.300 nan 0.000 0.462 208 A N 0.879 123.806 122.820 0.178 0.000 2.572 208 A HA 0.777 5.097 4.320 0.000 0.000 0.295 208 A C -1.156 176.471 177.584 0.071 0.000 1.072 208 A CA -0.719 51.376 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 0.897 115.482 114.554 0.051 0.000 2.900 209 T HA 0.554 4.904 4.350 0.000 0.000 0.295 209 T C -0.505 174.203 174.700 0.013 0.000 1.044 209 T CA -0.381 61.735 62.100 0.026 0.000 0.995 209 T CB 0.744 69.627 68.868 0.026 0.000 1.072 209 T HN 0.931 nan 8.240 nan 0.000 0.473 210 L N 3.668 124.880 121.223 -0.018 0.000 2.475 210 L HA 0.595 4.935 4.340 0.000 0.000 0.250 210 L C -0.605 176.258 176.870 -0.011 0.000 1.224 210 L CA 0.204 55.019 54.840 -0.042 0.000 0.821 210 L CB 0.270 42.253 42.059 -0.128 0.000 1.141 210 L HN 0.697 nan 8.230 nan 0.000 0.494 211 L N 2.373 123.601 121.223 0.009 0.000 2.511 211 L HA 0.227 4.567 4.340 0.000 0.000 0.252 211 L C -0.861 176.081 176.870 0.119 0.000 1.542 211 L CA -0.433 54.444 54.840 0.062 0.000 0.822 211 L CB 0.784 42.901 42.059 0.097 0.000 1.050 211 L HN 0.530 nan 8.230 nan 0.000 0.516 212 D N 2.700 123.138 120.400 0.063 0.000 2.455 212 D HA 0.041 4.681 4.640 0.000 0.000 0.265 212 D C 0.148 176.582 176.300 0.224 0.000 1.284 212 D CA 0.658 54.772 54.000 0.191 0.000 0.944 212 D CB 0.738 41.600 40.800 0.104 0.000 1.121 212 D HN 0.443 nan 8.370 nan 0.000 0.525 213 T N 0.814 115.533 114.554 0.275 0.000 2.907 213 T HA 0.290 4.640 4.350 0.000 0.000 0.290 213 T C 1.103 175.904 174.700 0.170 0.000 1.066 213 T CA -0.860 61.362 62.100 0.204 0.000 1.012 213 T CB 0.776 69.735 68.868 0.152 0.000 1.184 213 T HN 0.381 nan 8.240 nan 0.000 0.522 214 Y N 0.480 120.825 120.300 0.075 0.000 2.509 214 Y HA 0.284 4.834 4.550 0.000 0.000 0.293 214 Y C 1.467 177.396 175.900 0.047 0.000 1.133 214 Y CA 0.307 58.431 58.100 0.040 0.000 1.283 214 Y CB -0.275 38.200 38.460 0.026 0.000 1.001 214 Y HN 0.383 nan 8.280 nan 0.000 0.555 215 L N 0.908 121.707 121.223 -0.706 0.000 2.554 215 L HA 0.420 4.760 4.340 0.000 0.000 0.226 215 L C 1.049 177.868 176.870 -0.085 0.000 1.137 215 L CA 0.912 55.430 54.840 -0.535 0.000 0.863 215 L CB -0.457 41.303 42.059 -0.498 0.000 0.985 215 L HN 0.677 nan 8.230 nan 0.000 0.451 216 G N -2.416 106.345 108.800 -0.066 0.000 2.315 216 G HA2 -0.075 3.885 3.960 0.000 0.000 0.296 216 G HA3 -0.075 3.885 3.960 0.000 0.000 0.296 216 G C -1.562 173.277 174.900 -0.102 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 1.201 121.300 120.300 -0.335 0.000 2.504 217 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 217 Y C 0.078 175.759 175.900 -0.365 0.000 0.974 217 Y CA -1.355 56.611 58.100 -0.224 0.000 1.232 217 Y CB 0.090 38.467 38.460 -0.138 0.000 1.108 217 Y HN 0.435 nan 8.280 nan 0.000 0.509 218 Y N 0.197 120.560 120.300 0.105 0.000 2.534 218 Y HA 0.558 5.108 4.550 -0.000 0.000 0.329 218 Y C 0.344 176.248 175.900 0.006 0.000 1.154 218 Y CA -1.059 57.058 58.100 0.027 0.000 1.192 218 Y CB 1.773 40.225 38.460 -0.013 0.000 1.275 218 Y HN 0.380 nan 8.280 nan 0.000 0.491 219 S N 2.014 117.810 115.700 0.159 0.000 2.519 219 S HA 0.597 5.067 4.470 0.000 0.000 0.309 219 S C -1.511 173.140 174.600 0.084 0.000 1.100 219 S CA -0.760 57.491 58.200 0.084 0.000 1.059 219 S CB 1.331 64.558 63.200 0.046 0.000 1.008 219 S HN 0.560 nan 8.310 nan 0.000 0.478 220 L N 3.652 124.915 121.223 0.065 0.000 2.265 220 L HA 0.873 5.213 4.340 0.000 0.000 0.289 220 L C -0.197 176.717 176.870 0.073 0.000 1.033 220 L CA -0.312 54.566 54.840 0.064 0.000 0.814 220 L CB 0.501 42.590 42.059 0.050 0.000 1.203 220 L HN 1.059 nan 8.230 nan 0.000 0.423 221 A N 5.558 128.432 122.820 0.090 0.000 2.435 221 A HA 0.919 5.239 4.320 0.000 0.000 0.296 221 A C -1.330 176.328 177.584 0.123 0.000 1.147 221 A CA -0.627 51.468 52.037 0.096 0.000 0.775 221 A CB 1.415 20.452 19.000 0.063 0.000 1.340 221 A HN 0.521 nan 8.150 nan 0.000 0.427 222 I N 1.135 121.783 120.570 0.130 0.000 2.499 222 I HA 0.436 4.606 4.170 0.000 0.000 0.288 222 I C -0.885 175.296 176.117 0.107 0.000 1.048 222 I CA -0.567 60.820 61.300 0.146 0.000 1.062 222 I CB 1.210 39.308 38.000 0.164 0.000 1.238 222 I HN 0.276 nan 8.210 nan 0.000 0.426 223 V N 7.390 127.365 119.914 0.102 0.000 2.448 223 V HA 0.681 4.801 4.120 0.000 0.000 0.295 223 V C 0.063 176.193 176.094 0.061 0.000 1.025 223 V CA -0.503 61.805 62.300 0.014 0.000 0.859 223 V CB 1.834 33.601 31.823 -0.094 0.000 0.988 223 V HN 0.841 nan 8.190 nan 0.000 0.431 224 M N 4.378 123.990 119.600 0.020 0.000 2.644 224 M HA 0.750 5.230 4.480 0.000 0.000 0.273 224 M C -3.175 173.132 176.300 0.012 0.000 1.253 224 M CA -1.944 53.383 55.300 0.045 0.000 0.852 224 M CB 2.294 34.945 32.600 0.085 0.000 1.708 224 M HN 0.233 nan 8.290 nan 0.000 0.471 225 P HA 0.230 nan 4.420 nan 0.000 0.276 225 P C -0.059 177.250 177.300 0.015 0.000 1.272 225 P CA -0.208 62.897 63.100 0.008 0.000 0.793 225 P CB 0.485 32.195 31.700 0.016 0.000 1.111 226 S N -1.172 114.533 115.700 0.009 0.000 2.486 226 S HA -0.060 4.410 4.470 0.000 0.000 0.220 226 S C 1.831 176.450 174.600 0.031 0.000 1.011 226 S CA 0.759 58.971 58.200 0.020 0.000 0.921 226 S CB -0.737 62.466 63.200 0.005 0.000 0.785 226 S HN 0.592 nan 8.310 nan 0.000 0.517 227 S N 2.127 117.841 115.700 0.024 0.000 2.419 227 S HA -0.046 4.424 4.470 0.000 0.000 0.233 227 S C 1.516 176.135 174.600 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 0.397 nan 8.310 nan 0.000 0.492 228 R N 0.232 120.758 120.500 0.042 0.000 2.397 228 R HA 0.530 4.870 4.340 0.000 0.000 0.241 228 R C 2.049 178.393 176.300 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 0.255 123.131 122.820 0.094 0.000 1.843 229 A HA -0.080 4.240 4.320 0.000 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 -0.912 18.197 19.000 0.182 0.000 0.903 229 A HN 0.223 nan 8.150 nan 0.000 0.455 230 S N -0.596 115.158 115.700 0.091 0.000 2.387 230 S HA -0.240 4.230 4.470 0.000 0.000 0.230 230 S C 2.232 176.852 174.600 0.034 0.000 1.035 230 S CA 1.983 60.219 58.200 0.060 0.000 1.014 230 S CB -0.386 62.841 63.200 0.045 0.000 0.836 230 S HN 0.397 nan 8.310 nan 0.000 0.466 231 K N 1.290 121.709 120.400 0.032 0.000 2.020 231 K HA -0.125 4.195 4.320 0.000 0.000 0.212 231 K C 0.829 177.432 176.600 0.005 0.000 1.050 231 K CA 1.633 57.930 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 -0.388 119.414 119.800 0.004 0.000 2.695 232 Q HA 0.266 4.606 4.340 0.000 0.000 0.246 232 Q C 0.069 176.029 176.000 -0.067 0.000 0.961 232 Q CA -0.282 55.506 55.803 -0.025 0.000 0.708 232 Q CB 1.459 30.188 28.738 -0.016 0.000 1.282 232 Q HN 0.036 nan 8.270 nan 0.000 0.482 233 S N 0.996 116.626 115.700 -0.117 0.000 2.468 233 S HA -0.091 4.379 4.470 0.000 0.000 0.226 233 S C 1.129 175.532 174.600 -0.329 0.000 1.051 233 S CA 1.172 59.196 58.200 -0.293 0.000 0.943 233 S CB -0.029 63.026 63.200 -0.241 0.000 0.810 233 S HN 0.544 nan 8.310 nan 0.000 0.509 234 D N 2.617 122.906 120.400 -0.185 0.000 2.075 234 D HA -0.085 4.555 4.640 0.000 0.000 0.196 234 D C 1.970 178.195 176.300 -0.124 0.000 0.985 234 D CA 1.774 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 0.395 nan 8.370 nan 0.000 0.452 235 L N -0.141 121.029 121.223 -0.088 0.000 2.137 235 L HA -0.173 4.167 4.340 0.000 0.000 0.213 235 L C 2.157 178.988 176.870 -0.066 0.000 1.085 235 L CA 1.383 56.186 54.840 -0.061 0.000 0.760 235 L CB -1.302 40.733 42.059 -0.041 0.000 0.893 235 L HN 0.101 nan 8.230 nan 0.000 0.434 236 I N 0.634 121.143 120.570 -0.101 0.000 2.090 236 I HA -0.241 3.929 4.170 0.000 0.000 0.236 236 I C 2.631 178.689 176.117 -0.098 0.000 1.064 236 I CA 1.592 62.835 61.300 -0.096 0.000 1.324 236 I CB -1.224 36.680 38.000 -0.160 0.000 1.044 236 I HN 0.412 nan 8.210 nan 0.000 0.399 237 K N 0.634 120.928 120.400 -0.175 0.000 2.089 237 K HA -0.226 4.094 4.320 0.000 0.000 0.210 237 K C 2.059 178.623 176.600 -0.059 0.000 1.048 237 K CA 1.351 57.563 56.287 -0.124 0.000 0.926 237 K CB -0.210 32.193 32.500 -0.161 0.000 0.714 237 K HN 0.260 nan 8.250 nan 0.000 0.448 238 K N 0.646 121.011 120.400 -0.058 0.000 2.002 238 K HA -0.081 4.239 4.320 0.000 0.000 0.209 238 K C 2.311 178.902 176.600 -0.015 0.000 1.048 238 K CA 1.421 57.688 56.287 -0.032 0.000 0.930 238 K CB -0.660 31.821 32.500 -0.032 0.000 0.714 238 K HN 0.180 nan 8.250 nan 0.000 0.438 239 A N 1.990 124.801 122.820 -0.015 0.000 1.869 239 A HA -0.206 4.114 4.320 0.000 0.000 0.218 239 A C 2.436 180.030 177.584 0.017 0.000 1.203 239 A CA 1.765 53.804 52.037 0.003 0.000 0.638 239 A CB -1.002 18.000 19.000 0.005 0.000 0.831 239 A HN 0.227 nan 8.150 nan 0.000 0.450 240 L N -0.865 120.368 121.223 0.018 0.000 2.013 240 L HA -0.252 4.088 4.340 0.000 0.000 0.212 240 L C 2.697 179.584 176.870 0.029 0.000 1.073 240 L CA 1.603 56.463 54.840 0.033 0.000 0.753 240 L CB -0.447 41.636 42.059 0.039 0.000 0.890 240 L HN 0.446 nan 8.230 nan 0.000 0.432 241 L N -1.006 120.226 121.223 0.015 0.000 2.046 241 L HA -0.273 4.067 4.340 0.000 0.000 0.208 241 L C 2.645 179.529 176.870 0.022 0.000 1.077 241 L CA 1.322 56.171 54.840 0.014 0.000 0.747 241 L CB -0.417 41.643 42.059 0.002 0.000 0.896 241 L HN 0.401 nan 8.230 nan 0.000 0.432 242 Q N -0.447 119.366 119.800 0.022 0.000 2.079 242 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 242 Q C 2.302 178.332 176.000 0.052 0.000 0.974 242 Q CA 1.827 57.648 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 0.435 nan 8.270 nan 0.000 0.430 243 S N 1.094 116.829 115.700 0.059 0.000 2.353 243 S HA -0.229 4.241 4.470 0.000 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 -0.382 62.872 63.200 0.090 0.000 0.902 243 S HN 0.406 nan 8.310 nan 0.000 0.440 244 K N 0.855 121.290 120.400 0.058 0.000 2.044 244 K HA -0.187 4.133 4.320 0.000 0.000 0.210 244 K C 2.160 178.784 176.600 0.039 0.000 1.049 244 K CA 1.452 57.762 56.287 0.038 0.000 0.927 244 K CB -0.358 32.158 32.500 0.026 0.000 0.713 244 K HN 0.222 nan 8.250 nan 0.000 0.443 245 L N 2.355 123.605 121.223 0.045 0.000 1.955 245 L HA -0.224 4.116 4.340 0.000 0.000 0.213 245 L C 1.792 178.701 176.870 0.065 0.000 1.072 245 L CA 1.934 56.800 54.840 0.045 0.000 0.755 245 L CB -1.022 41.059 42.059 0.038 0.000 0.888 245 L HN 0.301 nan 8.230 nan 0.000 0.432 246 N N 0.143 118.901 118.700 0.097 0.000 2.060 246 N HA -0.264 4.476 4.740 0.000 0.000 0.195 246 N C 1.970 177.597 175.510 0.194 0.000 1.028 246 N CA 2.280 55.424 53.050 0.157 0.000 0.861 246 N CB -0.595 38.010 38.487 0.197 0.000 1.029 246 N HN 0.456 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 -0.240 3.930 4.170 0.000 0.000 0.239 247 I C 1.612 177.694 176.117 -0.058 0.000 1.066 247 I CA 1.384 62.611 61.300 -0.122 0.000 1.324 247 I CB -0.384 37.497 38.000 -0.199 0.000 1.037 247 I HN 0.166 nan 8.210 nan 0.000 0.401 248 E N 0.284 120.483 120.200 -0.002 0.000 2.526 248 E HA -0.146 4.204 4.350 0.000 0.000 0.198 248 E C 1.707 178.328 176.600 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 29.618 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 4.492 4.340 0.000 0.000 0.231 249 R C 0.967 177.295 176.300 0.046 0.000 0.913 249 R CA 0.374 56.502 56.100 0.047 0.000 1.075 249 R CB 0.405 30.740 30.300 0.058 0.000 1.087 249 R HN 0.087 nan 8.270 nan 0.000 0.515 250 A N -0.532 122.310 122.820 0.036 0.000 2.530 250 A HA 0.248 4.568 4.320 0.000 0.000 0.214 250 A C 0.999 178.597 177.584 0.022 0.000 1.352 250 A CA -0.269 51.786 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 -1.679 118.915 120.570 0.038 0.000 4.967 251 I HA 0.287 4.457 4.170 0.000 0.000 0.361 251 I C 1.076 177.293 176.117 0.166 0.000 1.230 251 I CA 0.212 61.588 61.300 0.126 0.000 1.420 251 I CB 0.500 38.571 38.000 0.118 0.000 1.716 251 I HN 0.246 nan 8.210 nan 0.000 0.578 252 G N 1.951 110.809 108.800 0.095 0.000 2.744 252 G HA2 0.317 4.277 3.960 0.000 0.000 0.257 252 G HA3 0.317 4.277 3.960 0.000 0.000 0.257 252 G C -0.332 174.634 174.900 0.110 0.000 1.244 252 G CA 0.164 45.325 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 4.340 4.340 0.000 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