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 3ih8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHPIPDYLA SLVTELGAVN PGETAQYIPV LAEADPDRFG IALATPTGRL DATA SEQUENCE HCAGDADVEF TIQSASKPFT YAAALVDRGF AAVDRQVGLN PSGEAFNELS DATA SEQUENCE LEAESHRPDN AMINAGALAV HQLLVGPEAS RKERLDRAVE IMSLLAGRRL DATA SEQUENCE SVDWETYESE MAVSDRNLSL AHMLRSYGVL QDSAEEIVAG YVAQCAVLVT DATA SEQUENCE VKDLAVMGAC LATGGIHPMT GERMLPSIVA RRVVSVMTSS GMYDAAGQWL DATA SEQUENCE ADVGIPAKSG VAGGVLGALP GRVGIGVFSP RLDEVGNSAR GVLACRRLSE DATA SEQUENCE DFRLHLMDGD SLGGTAVRFV EREGDRVFLH LQGVIRFGGA EAVLDALTDL DATA SEQUENCE RTGXXXXXXX XXXXXXXXXX XXXXXXAALS AATGGGAVHE AAAAXXXXXX DATA SEQUENCE XGPIRTVVLN LARVDRIDDV GRRLIAEGVR RLQADGVRVE VEDPE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N 0.857 121.371 120.500 0.023 0.000 2.338 2 R HA 0.383 4.759 4.340 0.061 0.000 0.317 2 R C -1.081 175.248 176.300 0.048 0.000 0.968 2 R CA -0.490 55.640 56.100 0.050 0.000 0.849 2 R CB 0.811 31.137 30.300 0.044 0.000 1.128 2 R HN 0.724 nan 8.270 nan 0.000 0.448 3 H N 6.331 125.413 119.070 0.021 0.000 2.886 3 H HA 0.073 4.665 4.556 0.061 0.000 0.329 3 H C -1.632 173.681 175.328 -0.025 0.000 1.044 3 H CA -1.482 54.564 56.048 -0.003 0.000 1.456 3 H CB 1.731 31.500 29.762 0.012 0.000 1.464 3 H HN 0.527 nan 8.280 nan 0.000 0.573 4 P HA -0.126 nan 4.420 nan 0.000 0.222 4 P C 1.715 179.121 177.300 0.177 0.000 1.153 4 P CA 0.423 63.585 63.100 0.102 0.000 0.798 4 P CB 0.609 32.327 31.700 0.029 0.000 0.796 5 I N 0.949 121.637 120.570 0.197 0.000 2.163 5 I HA -0.139 4.068 4.170 0.061 0.000 0.243 5 I C -0.475 175.683 176.117 0.069 0.000 1.085 5 I CA 1.632 62.944 61.300 0.021 0.000 1.347 5 I CB -2.858 34.837 38.000 -0.509 0.000 1.044 5 I HN 0.033 nan 8.210 nan 0.000 0.408 6 P HA -0.123 nan 4.420 nan 0.000 0.218 6 P C 1.168 178.525 177.300 0.096 0.000 1.148 6 P CA 1.374 64.519 63.100 0.074 0.000 0.822 6 P CB 0.021 31.772 31.700 0.086 0.000 0.784 7 D N -1.961 118.504 120.400 0.108 0.000 2.123 7 D HA -0.162 4.514 4.640 0.061 0.000 0.200 7 D C 1.862 178.218 176.300 0.094 0.000 0.976 7 D CA 1.051 55.104 54.000 0.088 0.000 0.831 7 D CB -0.887 39.965 40.800 0.086 0.000 0.974 7 D HN 0.214 nan 8.370 nan 0.000 0.469 8 Y N 1.709 122.049 120.300 0.066 0.000 2.165 8 Y HA -0.167 4.421 4.550 0.064 0.000 0.286 8 Y C 2.170 178.088 175.900 0.030 0.000 1.155 8 Y CA 1.317 59.454 58.100 0.062 0.000 1.164 8 Y CB -0.344 38.214 38.460 0.164 0.000 0.978 8 Y HN -0.105 nan 8.280 nan 0.000 0.513 9 L N -0.245 121.071 121.223 0.155 0.000 2.083 9 L HA -0.221 4.156 4.340 0.061 0.000 0.209 9 L C 2.809 179.623 176.870 -0.093 0.000 1.083 9 L CA 1.123 55.992 54.840 0.049 0.000 0.752 9 L CB -1.028 41.110 42.059 0.132 0.000 0.899 9 L HN 0.378 nan 8.230 nan 0.000 0.433 10 A N -0.467 122.318 122.820 -0.058 0.000 1.898 10 A HA -0.177 4.179 4.320 0.061 0.000 0.216 10 A C 2.517 180.038 177.584 -0.106 0.000 1.181 10 A CA 1.960 53.957 52.037 -0.066 0.000 0.620 10 A CB -0.569 18.417 19.000 -0.024 0.000 0.819 10 A HN 0.371 nan 8.150 nan 0.000 0.442 11 S N -0.284 115.324 115.700 -0.154 0.000 2.351 11 S HA -0.192 4.314 4.470 0.061 0.000 0.220 11 S C 1.885 176.361 174.600 -0.206 0.000 1.035 11 S CA 1.581 59.671 58.200 -0.183 0.000 1.031 11 S CB -0.602 62.446 63.200 -0.253 0.000 0.928 11 S HN 0.471 nan 8.310 nan 0.000 0.433 12 L N 2.032 123.048 121.223 -0.346 0.000 2.021 12 L HA -0.111 4.266 4.340 0.061 0.000 0.215 12 L C 2.276 179.112 176.870 -0.057 0.000 1.074 12 L CA 1.629 56.320 54.840 -0.249 0.000 0.760 12 L CB -0.899 40.969 42.059 -0.317 0.000 0.889 12 L HN 0.161 nan 8.230 nan 0.000 0.433 13 V N -0.989 118.857 119.914 -0.114 0.000 2.332 13 V HA -0.323 3.834 4.120 0.061 0.000 0.248 13 V C 2.453 178.619 176.094 0.120 0.000 1.055 13 V CA 2.233 64.479 62.300 -0.089 0.000 1.038 13 V CB -0.826 30.856 31.823 -0.236 0.000 0.651 13 V HN 0.565 nan 8.190 nan 0.000 0.450 14 T N -1.029 113.540 114.554 0.026 0.000 2.812 14 T HA -0.168 4.219 4.350 0.061 0.000 0.264 14 T C 1.783 176.505 174.700 0.037 0.000 1.042 14 T CA 1.583 63.703 62.100 0.033 0.000 1.140 14 T CB -0.055 68.809 68.868 -0.007 0.000 0.870 14 T HN 0.598 nan 8.240 nan 0.000 0.445 15 E N 0.790 120.997 120.200 0.011 0.000 2.000 15 E HA -0.096 4.291 4.350 0.061 0.000 0.199 15 E C 2.129 178.750 176.600 0.034 0.000 1.011 15 E CA 1.078 57.479 56.400 0.003 0.000 0.836 15 E CB -0.235 29.445 29.700 -0.033 0.000 0.778 15 E HN 0.351 nan 8.360 nan 0.000 0.462 16 L N 0.230 121.503 121.223 0.084 0.000 2.261 16 L HA -0.109 4.268 4.340 0.061 0.000 0.216 16 L C 2.445 179.306 176.870 -0.015 0.000 1.114 16 L CA 0.839 55.714 54.840 0.057 0.000 0.777 16 L CB -0.536 41.613 42.059 0.151 0.000 0.910 16 L HN 0.340 nan 8.230 nan 0.000 0.440 17 G N -0.394 108.486 108.800 0.134 0.000 2.509 17 G HA2 -0.122 3.875 3.960 0.061 0.000 0.218 17 G HA3 -0.122 3.875 3.960 0.061 0.000 0.218 17 G C 1.777 176.673 174.900 -0.008 0.000 1.124 17 G CA 0.641 45.792 45.100 0.084 0.000 0.776 17 G HN 0.452 nan 8.290 nan 0.000 0.547 18 A N -0.194 122.621 122.820 -0.008 0.000 1.978 18 A HA 0.251 4.608 4.320 0.061 0.000 0.220 18 A C 1.388 178.946 177.584 -0.044 0.000 1.170 18 A CA 1.712 53.736 52.037 -0.021 0.000 0.636 18 A CB -0.499 18.490 19.000 -0.018 0.000 0.810 18 A HN 0.914 nan 8.150 nan 0.000 0.448 19 V N -4.707 115.162 119.914 -0.074 0.000 3.126 19 V HA 0.778 4.935 4.120 0.061 0.000 0.314 19 V C -0.539 175.473 176.094 -0.137 0.000 1.138 19 V CA -0.977 61.271 62.300 -0.087 0.000 1.034 19 V CB 1.907 33.686 31.823 -0.074 0.000 1.075 19 V HN 0.156 nan 8.190 nan 0.000 0.442 20 N N 1.764 120.389 118.700 -0.123 0.000 2.666 20 N HA 0.395 5.172 4.740 0.061 0.000 0.253 20 N C -2.688 172.751 175.510 -0.118 0.000 1.621 20 N CA -0.844 52.114 53.050 -0.154 0.000 0.785 20 N CB 0.840 39.242 38.487 -0.142 0.000 1.332 20 N HN 0.788 nan 8.380 nan 0.000 0.514 21 P HA 0.430 nan 4.420 nan 0.000 0.272 21 P C 0.717 177.972 177.300 -0.075 0.000 1.230 21 P CA 0.531 63.585 63.100 -0.077 0.000 0.788 21 P CB 0.715 32.376 31.700 -0.065 0.000 0.949 22 G N 0.944 109.712 108.800 -0.054 0.000 2.568 22 G HA2 -0.037 3.960 3.960 0.061 0.000 0.222 22 G HA3 -0.037 3.960 3.960 0.061 0.000 0.222 22 G C -0.972 173.900 174.900 -0.046 0.000 1.321 22 G CA 0.167 45.239 45.100 -0.046 0.000 0.893 22 G HN 0.969 nan 8.290 nan 0.000 0.569 23 E N -2.169 118.007 120.200 -0.040 0.000 2.423 23 E HA 0.635 5.022 4.350 0.061 0.000 0.280 23 E C -0.108 176.474 176.600 -0.030 0.000 1.030 23 E CA -0.426 55.953 56.400 -0.035 0.000 0.812 23 E CB 0.999 30.685 29.700 -0.023 0.000 1.313 23 E HN 1.245 nan 8.360 nan 0.000 0.456 24 T N -0.959 113.577 114.554 -0.029 0.000 2.899 24 T HA 0.506 4.893 4.350 0.061 0.000 0.295 24 T C 0.729 175.426 174.700 -0.004 0.000 1.033 24 T CA -0.351 61.737 62.100 -0.021 0.000 1.084 24 T CB 1.019 69.872 68.868 -0.025 0.000 0.979 24 T HN 0.780 nan 8.240 nan 0.000 0.532 25 A N 2.778 125.606 122.820 0.014 0.000 2.550 25 A HA 0.079 4.436 4.320 0.061 0.000 0.263 25 A C 1.455 179.028 177.584 -0.018 0.000 1.065 25 A CA -0.304 51.765 52.037 0.053 0.000 0.786 25 A CB -0.194 18.866 19.000 0.100 0.000 0.985 25 A HN 0.831 nan 8.150 nan 0.000 0.518 26 Q N 2.042 121.863 119.800 0.035 0.000 2.425 26 Q HA -0.086 4.290 4.340 0.061 0.000 0.204 26 Q C 1.343 177.353 176.000 0.017 0.000 0.933 26 Q CA 1.203 57.009 55.803 0.005 0.000 0.939 26 Q CB -0.251 28.502 28.738 0.026 0.000 1.044 26 Q HN 1.120 nan 8.270 nan 0.000 0.513 27 Y N 0.578 120.878 120.300 -0.001 0.000 2.497 27 Y HA 0.074 4.660 4.550 0.061 0.000 0.292 27 Y C 0.779 176.678 175.900 -0.001 0.000 1.137 27 Y CA -0.045 58.054 58.100 -0.002 0.000 1.285 27 Y CB -0.156 38.303 38.460 -0.002 0.000 0.991 27 Y HN -0.016 nan 8.280 nan 0.000 0.556 28 I N -3.083 117.175 120.570 -0.520 0.000 2.656 28 I HA 0.391 4.597 4.170 0.061 0.000 0.292 28 I C -2.249 173.721 176.117 -0.244 0.000 1.144 28 I CA -2.716 58.362 61.300 -0.370 0.000 1.038 28 I CB 2.349 40.046 38.000 -0.506 0.000 1.244 28 I HN -0.400 nan 8.210 nan 0.000 0.420 29 P HA -0.224 nan 4.420 nan 0.000 0.216 29 P C 1.684 178.939 177.300 -0.075 0.000 1.150 29 P CA 1.369 64.421 63.100 -0.079 0.000 0.843 29 P CB 0.473 32.146 31.700 -0.045 0.000 0.787 30 V N -0.156 119.709 119.914 -0.081 0.000 2.392 30 V HA -0.207 3.950 4.120 0.061 0.000 0.249 30 V C 2.455 178.516 176.094 -0.054 0.000 1.059 30 V CA 1.727 63.996 62.300 -0.052 0.000 1.051 30 V CB -0.958 30.841 31.823 -0.041 0.000 0.658 30 V HN -0.013 nan 8.190 nan 0.000 0.455 31 L N -0.580 120.574 121.223 -0.115 0.000 2.298 31 L HA 0.195 4.572 4.340 0.061 0.000 0.209 31 L C 2.691 179.515 176.870 -0.077 0.000 1.084 31 L CA 0.981 55.766 54.840 -0.092 0.000 0.816 31 L CB -0.727 41.233 42.059 -0.164 0.000 0.967 31 L HN 0.368 nan 8.230 nan 0.000 0.460 32 A N 0.079 122.836 122.820 -0.105 0.000 1.969 32 A HA -0.133 4.223 4.320 0.061 0.000 0.218 32 A C 1.946 179.507 177.584 -0.038 0.000 1.169 32 A CA 1.269 53.265 52.037 -0.068 0.000 0.635 32 A CB -0.142 18.815 19.000 -0.072 0.000 0.810 32 A HN 0.367 nan 8.150 nan 0.000 0.445 33 E N -0.043 120.138 120.200 -0.031 0.000 2.481 33 E HA 0.310 4.697 4.350 0.061 0.000 0.198 33 E C 0.688 177.289 176.600 0.001 0.000 1.027 33 E CA 0.386 56.778 56.400 -0.013 0.000 0.900 33 E CB -0.176 29.517 29.700 -0.011 0.000 0.993 33 E HN 0.533 nan 8.360 nan 0.000 0.482 34 A N 2.266 125.091 122.820 0.008 0.000 2.520 34 A HA -0.041 4.315 4.320 0.061 0.000 0.235 34 A C 0.175 177.779 177.584 0.033 0.000 1.065 34 A CA -0.143 51.917 52.037 0.038 0.000 0.764 34 A CB 0.058 19.098 19.000 0.067 0.000 1.002 34 A HN 0.007 nan 8.150 nan 0.000 0.502 35 D N 2.118 122.550 120.400 0.052 0.000 2.382 35 D HA 0.160 4.837 4.640 0.061 0.000 0.259 35 D C -1.113 175.195 176.300 0.012 0.000 1.224 35 D CA -1.292 52.729 54.000 0.036 0.000 0.894 35 D CB 0.820 41.652 40.800 0.054 0.000 1.127 35 D HN 0.218 nan 8.370 nan 0.000 0.487 36 P HA -0.042 nan 4.420 nan 0.000 0.227 36 P C 0.180 177.424 177.300 -0.093 0.000 1.161 36 P CA 0.255 63.313 63.100 -0.071 0.000 0.788 36 P CB 0.289 31.951 31.700 -0.063 0.000 0.822 37 D N 1.280 121.651 120.400 -0.049 0.000 2.688 37 D HA 0.112 4.789 4.640 0.061 0.000 0.228 37 D C -0.294 175.999 176.300 -0.013 0.000 1.116 37 D CA -0.024 53.953 54.000 -0.037 0.000 1.023 37 D CB -0.532 40.261 40.800 -0.012 0.000 1.100 37 D HN 0.079 nan 8.370 nan 0.000 0.487 38 R N 1.405 121.869 120.500 -0.060 0.000 2.651 38 R HA 0.522 4.899 4.340 0.061 0.000 0.278 38 R C -1.450 174.824 176.300 -0.043 0.000 1.010 38 R CA -0.915 55.172 56.100 -0.022 0.000 0.896 38 R CB 1.897 32.197 30.300 0.000 0.000 1.211 38 R HN 0.076 nan 8.270 nan 0.000 0.456 39 F N 0.856 120.728 119.950 -0.130 0.000 2.881 39 F HA 0.559 5.122 4.527 0.059 0.000 0.348 39 F C -1.214 174.596 175.800 0.016 0.000 1.240 39 F CA -0.551 57.374 58.000 -0.126 0.000 1.130 39 F CB 1.800 40.737 39.000 -0.105 0.000 1.417 39 F HN 0.609 nan 8.300 nan 0.000 0.585 40 G N 4.948 113.726 108.800 -0.037 0.000 2.642 40 G HA2 0.785 4.782 3.960 0.061 0.000 0.293 40 G HA3 0.785 4.782 3.960 0.061 0.000 0.293 40 G C -2.158 172.669 174.900 -0.122 0.000 1.341 40 G CA -0.938 44.109 45.100 -0.088 0.000 0.916 40 G HN 0.855 nan 8.290 nan 0.000 0.474 41 I N -0.503 120.016 120.570 -0.085 0.000 2.842 41 I HA 0.710 4.917 4.170 0.061 0.000 0.297 41 I C -1.205 174.942 176.117 0.050 0.000 1.380 41 I CA -0.958 60.336 61.300 -0.012 0.000 1.018 41 I CB 2.137 40.086 38.000 -0.084 0.000 1.311 41 I HN 0.943 nan 8.210 nan 0.000 0.439 42 A N 7.089 129.964 122.820 0.092 0.000 2.515 42 A HA 0.845 5.201 4.320 0.061 0.000 0.298 42 A C -1.983 175.665 177.584 0.107 0.000 1.059 42 A CA -0.502 51.591 52.037 0.094 0.000 0.698 42 A CB 1.882 20.927 19.000 0.076 0.000 1.289 42 A HN 0.623 nan 8.150 nan 0.000 0.404 43 L N 1.883 123.169 121.223 0.104 0.000 2.442 43 L HA 0.588 4.965 4.340 0.061 0.000 0.261 43 L C 0.238 177.114 176.870 0.011 0.000 1.000 43 L CA -0.419 54.480 54.840 0.099 0.000 0.882 43 L CB 1.601 43.765 42.059 0.174 0.000 1.207 43 L HN 0.852 nan 8.230 nan 0.000 0.443 44 A N 1.815 124.626 122.820 -0.014 0.000 2.289 44 A HA 0.679 5.035 4.320 0.061 0.000 0.298 44 A C 0.462 178.007 177.584 -0.066 0.000 1.208 44 A CA -0.336 51.656 52.037 -0.075 0.000 0.845 44 A CB 0.635 19.599 19.000 -0.060 0.000 1.125 44 A HN 0.623 nan 8.150 nan 0.000 0.517 45 T N 0.628 115.120 114.554 -0.103 0.000 2.881 45 T HA 0.501 4.887 4.350 0.061 0.000 0.278 45 T C -1.958 172.712 174.700 -0.049 0.000 0.982 45 T CA -1.508 60.554 62.100 -0.064 0.000 0.989 45 T CB 0.899 69.726 68.868 -0.068 0.000 1.058 45 T HN 0.265 nan 8.240 nan 0.000 0.529 46 P HA -0.067 nan 4.420 nan 0.000 0.215 46 P C 1.823 179.116 177.300 -0.011 0.000 1.157 46 P CA 1.517 64.607 63.100 -0.017 0.000 0.863 46 P CB -0.377 31.320 31.700 -0.004 0.000 0.787 47 T N -4.260 110.288 114.554 -0.010 0.000 2.881 47 T HA 0.037 4.423 4.350 0.061 0.000 0.270 47 T C 1.577 176.273 174.700 -0.007 0.000 1.068 47 T CA 1.350 63.449 62.100 -0.002 0.000 1.131 47 T CB -1.023 67.847 68.868 0.002 0.000 0.871 47 T HN 0.290 nan 8.240 nan 0.000 0.479 48 G N 0.795 109.578 108.800 -0.029 0.000 2.173 48 G HA2 -0.097 3.900 3.960 0.061 0.000 0.142 48 G HA3 -0.097 3.900 3.960 0.061 0.000 0.142 48 G C -0.036 174.818 174.900 -0.076 0.000 1.019 48 G CA -0.786 44.297 45.100 -0.029 0.000 0.699 48 G HN 0.462 nan 8.290 nan 0.000 0.495 49 R N -0.270 120.146 120.500 -0.139 0.000 2.459 49 R HA 0.701 5.078 4.340 0.061 0.000 0.281 49 R C -0.667 175.411 176.300 -0.369 0.000 1.050 49 R CA -0.725 55.216 56.100 -0.264 0.000 1.055 49 R CB 1.660 31.747 30.300 -0.355 0.000 1.045 49 R HN 0.398 nan 8.270 nan 0.000 0.495 50 L N 3.418 124.405 121.223 -0.393 0.000 2.427 50 L HA 0.302 4.679 4.340 0.061 0.000 0.264 50 L C -1.039 175.665 176.870 -0.277 0.000 0.989 50 L CA -0.324 54.340 54.840 -0.294 0.000 0.865 50 L CB 0.710 42.694 42.059 -0.124 0.000 1.209 50 L HN 0.493 nan 8.230 nan 0.000 0.430 51 H N 3.623 122.664 119.070 -0.049 0.000 2.467 51 H HA 0.781 5.373 4.556 0.059 0.000 0.331 51 H C -0.095 175.238 175.328 0.008 0.000 1.120 51 H CA -0.303 55.723 56.048 -0.037 0.000 1.270 51 H CB 1.527 31.254 29.762 -0.059 0.000 1.466 51 H HN 0.855 nan 8.280 nan 0.000 0.504 52 C N 0.153 119.538 119.300 0.141 0.000 3.284 52 C HA 0.957 5.453 4.460 0.061 0.000 0.348 52 C C -0.716 174.308 174.990 0.057 0.000 1.448 52 C CA -0.593 58.477 59.018 0.087 0.000 1.223 52 C CB 1.036 28.811 27.740 0.060 0.000 1.588 52 C HN 1.091 nan 8.230 nan 0.000 0.451 53 A N -0.132 122.699 122.820 0.018 0.000 2.586 53 A HA 1.017 5.374 4.320 0.061 0.000 0.291 53 A C 0.207 177.761 177.584 -0.050 0.000 1.062 53 A CA 0.846 52.875 52.037 -0.014 0.000 0.666 53 A CB 0.297 19.276 19.000 -0.035 0.000 1.281 53 A HN 3.288 nan 8.150 nan 0.000 0.421 54 G N 0.291 109.065 108.800 -0.043 0.000 2.601 54 G HA2 -0.158 3.839 3.960 0.061 0.000 0.261 54 G HA3 -0.158 3.839 3.960 0.061 0.000 0.261 54 G C -0.303 174.614 174.900 0.028 0.000 1.289 54 G CA 0.297 45.375 45.100 -0.036 0.000 0.920 54 G HN 1.120 nan 8.290 nan 0.000 0.571 55 D N 1.705 122.153 120.400 0.080 0.000 2.848 55 D HA 0.338 5.014 4.640 0.061 0.000 0.232 55 D C 1.458 177.887 176.300 0.216 0.000 1.107 55 D CA 0.797 54.900 54.000 0.173 0.000 1.020 55 D CB -0.159 40.803 40.800 0.271 0.000 1.148 55 D HN 0.817 nan 8.370 nan 0.000 0.453 56 A N 0.407 123.304 122.820 0.128 0.000 2.251 56 A HA -0.062 4.295 4.320 0.061 0.000 0.209 56 A C 1.458 179.102 177.584 0.098 0.000 1.187 56 A CA 0.186 52.300 52.037 0.128 0.000 0.823 56 A CB 0.343 19.389 19.000 0.077 0.000 0.846 56 A HN 0.147 nan 8.150 nan 0.000 0.486 57 D N 0.124 120.574 120.400 0.083 0.000 2.501 57 D HA 0.188 4.865 4.640 0.061 0.000 0.224 57 D C -0.847 175.468 176.300 0.024 0.000 1.202 57 D CA 0.222 54.244 54.000 0.037 0.000 0.829 57 D CB 0.677 41.494 40.800 0.027 0.000 1.023 57 D HN 0.076 nan 8.370 nan 0.000 0.499 58 V N 1.891 121.842 119.914 0.061 0.000 2.383 58 V HA 0.228 4.384 4.120 0.061 0.000 0.275 58 V C 0.458 176.498 176.094 -0.091 0.000 1.036 58 V CA -0.696 61.628 62.300 0.040 0.000 0.889 58 V CB 1.552 33.478 31.823 0.172 0.000 0.985 58 V HN 0.016 nan 8.190 nan 0.000 0.459 59 E N 4.595 124.703 120.200 -0.153 0.000 2.383 59 E HA 0.542 4.929 4.350 0.061 0.000 0.264 59 E C -0.925 175.500 176.600 -0.292 0.000 1.050 59 E CA -0.012 56.189 56.400 -0.332 0.000 0.896 59 E CB 1.055 30.605 29.700 -0.249 0.000 0.982 59 E HN 0.616 nan 8.360 nan 0.000 0.424 60 F N -2.438 117.322 119.950 -0.316 0.000 2.693 60 F HA 0.319 4.881 4.527 0.059 0.000 0.309 60 F C -0.390 175.310 175.800 -0.167 0.000 1.129 60 F CA -1.413 56.423 58.000 -0.274 0.000 0.948 60 F CB 0.428 39.126 39.000 -0.504 0.000 1.315 60 F HN 0.238 nan 8.300 nan 0.000 0.447 61 T N -0.061 114.549 114.554 0.093 0.000 2.916 61 T HA 0.228 4.615 4.350 0.061 0.000 0.303 61 T C 0.921 175.721 174.700 0.166 0.000 1.025 61 T CA -0.340 61.775 62.100 0.026 0.000 1.142 61 T CB 1.053 69.940 68.868 0.031 0.000 0.947 61 T HN 0.882 nan 8.240 nan 0.000 0.544 62 I N 1.427 122.019 120.570 0.037 0.000 2.546 62 I HA -0.171 4.035 4.170 0.061 0.000 0.255 62 I C 1.293 177.507 176.117 0.161 0.000 1.163 62 I CA 0.895 62.279 61.300 0.139 0.000 1.457 62 I CB -0.214 37.818 38.000 0.053 0.000 1.092 62 I HN 0.760 nan 8.210 nan 0.000 0.434 63 Q N -0.157 119.695 119.800 0.086 0.000 1.795 63 Q HA -0.352 4.025 4.340 0.061 0.000 0.404 63 Q C 1.496 177.543 176.000 0.079 0.000 0.847 63 Q CA 1.899 57.741 55.803 0.065 0.000 0.799 63 Q CB -1.680 27.130 28.738 0.121 0.000 3.822 63 Q HN 0.381 nan 8.270 nan 0.000 0.742 64 S N 0.752 116.524 115.700 0.120 0.000 2.400 64 S HA -0.106 4.400 4.470 0.061 0.000 0.232 64 S C 1.515 176.186 174.600 0.119 0.000 1.025 64 S CA 1.407 59.694 58.200 0.144 0.000 0.993 64 S CB -0.362 62.930 63.200 0.154 0.000 0.808 64 S HN 0.636 nan 8.310 nan 0.000 0.478 65 A N 1.297 124.197 122.820 0.132 0.000 2.259 65 A HA -0.041 4.315 4.320 0.061 0.000 0.212 65 A C 2.136 179.844 177.584 0.206 0.000 1.178 65 A CA 1.411 53.533 52.037 0.142 0.000 0.734 65 A CB -0.621 18.503 19.000 0.207 0.000 0.774 65 A HN 0.600 nan 8.150 nan 0.000 0.481 66 S N -0.431 115.390 115.700 0.202 0.000 2.478 66 S HA -0.035 4.472 4.470 0.061 0.000 0.222 66 S C 1.651 176.377 174.600 0.210 0.000 1.008 66 S CA 0.742 59.111 58.200 0.281 0.000 0.928 66 S CB -0.208 63.091 63.200 0.165 0.000 0.781 66 S HN 0.594 nan 8.310 nan 0.000 0.518 67 K N 2.199 122.671 120.400 0.119 0.000 2.113 67 K HA -0.048 4.309 4.320 0.061 0.000 0.208 67 K C -0.683 175.909 176.600 -0.014 0.000 1.047 67 K CA 1.699 58.028 56.287 0.071 0.000 0.928 67 K CB -1.082 31.437 32.500 0.031 0.000 0.716 67 K HN 0.464 nan 8.250 nan 0.000 0.446 68 P HA -0.122 nan 4.420 nan 0.000 0.220 68 P C 1.024 178.204 177.300 -0.200 0.000 1.152 68 P CA 1.266 64.232 63.100 -0.224 0.000 0.812 68 P CB -0.013 31.414 31.700 -0.455 0.000 0.792 69 F N 1.137 121.137 119.950 0.084 0.000 2.206 69 F HA -0.097 4.469 4.527 0.065 0.000 0.298 69 F C 2.562 178.396 175.800 0.057 0.000 1.090 69 F CA 1.735 59.768 58.000 0.055 0.000 1.323 69 F CB -1.654 37.365 39.000 0.032 0.000 1.028 69 F HN -0.052 nan 8.300 nan 0.000 0.492 70 T N -2.518 112.175 114.554 0.231 0.000 2.951 70 T HA -0.234 4.153 4.350 0.061 0.000 0.268 70 T C 1.738 176.532 174.700 0.156 0.000 1.073 70 T CA 0.951 63.146 62.100 0.158 0.000 1.134 70 T CB -0.853 68.111 68.868 0.161 0.000 0.884 70 T HN 0.274 nan 8.240 nan 0.000 0.479 71 Y N 2.704 122.999 120.300 -0.008 0.000 2.200 71 Y HA 0.180 4.763 4.550 0.055 0.000 0.290 71 Y C 2.732 178.586 175.900 -0.077 0.000 1.137 71 Y CA 0.416 58.483 58.100 -0.055 0.000 1.163 71 Y CB -1.111 37.302 38.460 -0.078 0.000 0.988 71 Y HN 0.281 nan 8.280 nan 0.000 0.518 72 A N 0.263 123.071 122.820 -0.020 0.000 1.902 72 A HA -0.082 4.274 4.320 0.061 0.000 0.217 72 A C 2.480 180.011 177.584 -0.089 0.000 1.181 72 A CA 2.025 53.994 52.037 -0.113 0.000 0.623 72 A CB -1.409 17.596 19.000 0.009 0.000 0.818 72 A HN 0.531 nan 8.150 nan 0.000 0.443 73 A N -0.264 122.549 122.820 -0.011 0.000 1.930 73 A HA 0.207 4.563 4.320 0.061 0.000 0.217 73 A C 2.478 180.028 177.584 -0.057 0.000 1.175 73 A CA 1.948 53.974 52.037 -0.020 0.000 0.627 73 A CB -0.909 18.095 19.000 0.007 0.000 0.815 73 A HN 0.994 nan 8.150 nan 0.000 0.443 74 A N -0.189 122.597 122.820 -0.056 0.000 1.873 74 A HA -0.011 4.346 4.320 0.061 0.000 0.215 74 A C 2.147 179.640 177.584 -0.151 0.000 1.186 74 A CA 1.422 53.419 52.037 -0.067 0.000 0.616 74 A CB -0.623 18.375 19.000 -0.002 0.000 0.823 74 A HN 0.452 nan 8.150 nan 0.000 0.442 75 L N -0.519 120.531 121.223 -0.289 0.000 2.083 75 L HA -0.171 4.205 4.340 0.061 0.000 0.209 75 L C 2.507 179.203 176.870 -0.291 0.000 1.083 75 L CA 1.014 55.572 54.840 -0.472 0.000 0.752 75 L CB -0.459 41.097 42.059 -0.838 0.000 0.899 75 L HN 0.255 nan 8.230 nan 0.000 0.433 76 V N -0.424 119.381 119.914 -0.181 0.000 2.323 76 V HA -0.248 3.909 4.120 0.061 0.000 0.244 76 V C 1.974 178.034 176.094 -0.057 0.000 1.041 76 V CA 1.834 64.082 62.300 -0.086 0.000 1.025 76 V CB -0.432 31.360 31.823 -0.051 0.000 0.656 76 V HN 0.427 nan 8.190 nan 0.000 0.451 77 D N -0.193 120.171 120.400 -0.060 0.000 2.183 77 D HA -0.054 4.623 4.640 0.061 0.000 0.203 77 D C 2.180 178.461 176.300 -0.033 0.000 0.969 77 D CA 0.862 54.839 54.000 -0.038 0.000 0.842 77 D CB -0.068 40.710 40.800 -0.036 0.000 0.957 77 D HN 0.334 nan 8.370 nan 0.000 0.484 78 R N -0.398 120.072 120.500 -0.049 0.000 2.419 78 R HA 0.362 4.738 4.340 0.061 0.000 0.235 78 R C 0.940 177.226 176.300 -0.025 0.000 0.899 78 R CA 0.381 56.462 56.100 -0.031 0.000 1.048 78 R CB 0.774 31.057 30.300 -0.029 0.000 1.182 78 R HN 0.102 nan 8.270 nan 0.000 0.544 79 G N 1.139 109.907 108.800 -0.053 0.000 2.733 79 G HA2 -0.263 3.734 3.960 0.061 0.000 0.686 79 G HA3 -0.263 3.734 3.960 0.061 0.000 0.686 79 G C 0.313 175.199 174.900 -0.024 0.000 1.373 79 G CA -0.447 44.658 45.100 0.009 0.000 0.838 79 G HN 0.014 nan 8.290 nan 0.000 0.588 80 F N 1.612 121.544 119.950 -0.030 0.000 2.065 80 F HA -0.027 4.534 4.527 0.056 0.000 0.298 80 F C 3.210 179.009 175.800 -0.001 0.000 1.112 80 F CA 3.228 61.212 58.000 -0.026 0.000 1.212 80 F CB -0.867 38.115 39.000 -0.029 0.000 0.975 80 F HN 0.818 nan 8.300 nan 0.000 0.476 81 A N 0.150 123.080 122.820 0.184 0.000 1.873 81 A HA -0.196 4.161 4.320 0.061 0.000 0.218 81 A C 2.443 180.070 177.584 0.073 0.000 1.193 81 A CA 2.391 54.494 52.037 0.110 0.000 0.629 81 A CB -1.507 17.543 19.000 0.083 0.000 0.826 81 A HN 0.351 nan 8.150 nan 0.000 0.447 82 A N -0.976 121.875 122.820 0.051 0.000 1.940 82 A HA -0.019 4.337 4.320 0.061 0.000 0.219 82 A C 2.236 179.839 177.584 0.032 0.000 1.176 82 A CA 2.016 54.074 52.037 0.035 0.000 0.631 82 A CB -0.833 18.180 19.000 0.020 0.000 0.814 82 A HN 0.458 nan 8.150 nan 0.000 0.446 83 V N 0.176 120.098 119.914 0.013 0.000 2.407 83 V HA -0.137 4.019 4.120 0.061 0.000 0.245 83 V C 1.828 177.965 176.094 0.070 0.000 1.041 83 V CA 1.928 64.243 62.300 0.024 0.000 1.040 83 V CB -0.677 31.119 31.823 -0.047 0.000 0.671 83 V HN 0.448 nan 8.190 nan 0.000 0.455 84 D N 0.063 120.511 120.400 0.080 0.000 2.310 84 D HA -0.075 4.602 4.640 0.061 0.000 0.212 84 D C 2.274 178.621 176.300 0.078 0.000 0.965 84 D CA 0.686 54.747 54.000 0.102 0.000 0.879 84 D CB -0.174 40.703 40.800 0.128 0.000 0.921 84 D HN 0.369 nan 8.370 nan 0.000 0.510 85 R N -0.016 120.525 120.500 0.069 0.000 2.236 85 R HA 0.052 4.429 4.340 0.061 0.000 0.208 85 R C 1.341 177.681 176.300 0.066 0.000 1.036 85 R CA 0.619 56.756 56.100 0.063 0.000 1.001 85 R CB 0.258 30.593 30.300 0.059 0.000 0.896 85 R HN 0.197 nan 8.270 nan 0.000 0.464 86 Q N -0.390 119.449 119.800 0.065 0.000 2.316 86 Q HA 0.184 4.560 4.340 0.061 0.000 0.235 86 Q C 0.046 176.077 176.000 0.050 0.000 0.863 86 Q CA 0.428 56.268 55.803 0.063 0.000 0.939 86 Q CB 1.479 30.251 28.738 0.057 0.000 1.108 86 Q HN 0.007 nan 8.270 nan 0.000 0.522 87 V N 0.506 120.452 119.914 0.053 0.000 2.577 87 V HA 0.666 4.822 4.120 0.061 0.000 0.303 87 V C 0.423 176.539 176.094 0.037 0.000 1.042 87 V CA -0.811 61.505 62.300 0.028 0.000 0.872 87 V CB 1.476 33.311 31.823 0.021 0.000 0.998 87 V HN 0.183 nan 8.190 nan 0.000 0.423 88 G N 2.657 111.462 108.800 0.008 0.000 2.508 88 G HA2 0.558 4.555 3.960 0.061 0.000 0.278 88 G HA3 0.558 4.555 3.960 0.061 0.000 0.278 88 G C -0.026 174.881 174.900 0.012 0.000 1.389 88 G CA -0.421 44.687 45.100 0.013 0.000 1.050 88 G HN 0.673 nan 8.290 nan 0.000 0.522 89 L N 0.201 121.433 121.223 0.016 0.000 3.439 89 L HA 0.282 4.658 4.340 0.061 0.000 0.313 89 L C -0.301 176.568 176.870 -0.001 0.000 1.292 89 L CA -0.376 54.476 54.840 0.020 0.000 1.020 89 L CB 0.244 42.338 42.059 0.059 0.000 1.424 89 L HN 0.239 nan 8.230 nan 0.000 0.612 90 N N 2.358 121.049 118.700 -0.016 0.000 2.438 90 N HA 0.373 5.150 4.740 0.061 0.000 0.282 90 N C -2.576 172.917 175.510 -0.029 0.000 1.037 90 N CA -1.316 51.722 53.050 -0.019 0.000 0.942 90 N CB 1.317 39.793 38.487 -0.020 0.000 1.136 90 N HN -0.081 nan 8.380 nan 0.000 0.481 91 P HA 0.126 nan 4.420 nan 0.000 0.274 91 P C -0.358 176.936 177.300 -0.010 0.000 1.237 91 P CA -0.089 62.993 63.100 -0.030 0.000 0.793 91 P CB 1.006 32.693 31.700 -0.022 0.000 0.977 92 S N -0.198 115.509 115.700 0.012 0.000 2.627 92 S HA 0.585 5.091 4.470 0.061 0.000 0.268 92 S C -0.329 174.341 174.600 0.117 0.000 1.130 92 S CA -0.611 57.612 58.200 0.038 0.000 0.819 92 S CB 0.421 63.625 63.200 0.007 0.000 1.100 92 S HN 0.583 nan 8.310 nan 0.000 0.465 93 G N 0.042 108.894 108.800 0.086 0.000 2.599 93 G HA2 0.413 4.410 3.960 0.061 0.000 0.264 93 G HA3 0.413 4.410 3.960 0.061 0.000 0.264 93 G C 0.438 175.385 174.900 0.079 0.000 1.200 93 G CA 0.055 45.206 45.100 0.085 0.000 0.896 93 G HN 0.886 nan 8.290 nan 0.000 0.536 94 E N 0.178 120.356 120.200 -0.038 0.000 2.274 94 E HA 0.080 4.466 4.350 0.061 0.000 0.194 94 E C 1.720 178.324 176.600 0.006 0.000 0.996 94 E CA 0.628 57.012 56.400 -0.027 0.000 0.840 94 E CB -0.365 29.209 29.700 -0.210 0.000 0.772 94 E HN 0.630 nan 8.360 nan 0.000 0.491 95 A N 0.609 123.420 122.820 -0.015 0.000 2.546 95 A HA 0.171 4.528 4.320 0.061 0.000 0.243 95 A C -0.285 177.339 177.584 0.067 0.000 1.063 95 A CA -0.171 51.877 52.037 0.018 0.000 0.757 95 A CB -0.425 18.567 19.000 -0.013 0.000 0.991 95 A HN 0.347 nan 8.150 nan 0.000 0.503 96 F N 3.498 123.420 119.950 -0.047 0.000 2.410 96 F HA 0.434 4.997 4.527 0.060 0.000 0.348 96 F C 0.191 175.966 175.800 -0.041 0.000 1.106 96 F CA -0.461 57.511 58.000 -0.046 0.000 1.163 96 F CB 0.854 39.825 39.000 -0.049 0.000 1.129 96 F HN 0.598 nan 8.300 nan 0.000 0.516 97 N N 5.206 123.360 118.700 -0.909 0.000 2.448 97 N HA 0.089 4.866 4.740 0.061 0.000 0.279 97 N C 0.538 175.453 175.510 -0.992 0.000 1.025 97 N CA -0.235 52.417 53.050 -0.663 0.000 0.898 97 N CB 1.308 39.583 38.487 -0.353 0.000 1.303 97 N HN 0.924 nan 8.380 nan 0.000 0.495 98 E N 3.156 122.957 120.200 -0.664 0.000 2.130 98 E HA -0.139 4.248 4.350 0.061 0.000 0.196 98 E C 1.237 177.654 176.600 -0.305 0.000 0.998 98 E CA 1.084 57.239 56.400 -0.408 0.000 0.806 98 E CB 0.181 29.868 29.700 -0.021 0.000 0.738 98 E HN 0.658 nan 8.360 nan 0.000 0.459 99 L N 0.488 121.582 121.223 -0.215 0.000 2.263 99 L HA -0.196 4.180 4.340 0.061 0.000 0.216 99 L C 2.395 179.167 176.870 -0.163 0.000 1.111 99 L CA 0.790 55.550 54.840 -0.133 0.000 0.773 99 L CB -0.216 41.784 42.059 -0.098 0.000 0.906 99 L HN 0.087 nan 8.230 nan 0.000 0.439 100 S N -0.416 115.129 115.700 -0.258 0.000 2.453 100 S HA -0.018 4.489 4.470 0.061 0.000 0.231 100 S C 1.884 176.372 174.600 -0.186 0.000 1.005 100 S CA 0.780 58.849 58.200 -0.218 0.000 0.949 100 S CB 0.018 63.058 63.200 -0.265 0.000 0.774 100 S HN 0.341 nan 8.310 nan 0.000 0.510 101 L N 0.990 122.059 121.223 -0.257 0.000 2.145 101 L HA 0.076 4.453 4.340 0.061 0.000 0.201 101 L C 2.716 179.535 176.870 -0.086 0.000 1.075 101 L CA 0.896 55.583 54.840 -0.255 0.000 0.773 101 L CB -0.445 41.213 42.059 -0.669 0.000 0.936 101 L HN 0.265 nan 8.230 nan 0.000 0.451 102 E N 1.557 121.737 120.200 -0.032 0.000 2.267 102 E HA -0.134 4.253 4.350 0.061 0.000 0.197 102 E C 0.614 177.196 176.600 -0.030 0.000 0.998 102 E CA 0.573 57.074 56.400 0.168 0.000 0.830 102 E CB 0.172 29.984 29.700 0.187 0.000 0.751 102 E HN 0.337 nan 8.360 nan 0.000 0.491 103 A N 1.007 123.788 122.820 -0.066 0.000 2.354 103 A HA 0.173 4.530 4.320 0.061 0.000 0.269 103 A C 0.052 177.582 177.584 -0.091 0.000 1.109 103 A CA -0.049 51.941 52.037 -0.078 0.000 0.800 103 A CB 0.265 19.221 19.000 -0.072 0.000 1.045 103 A HN 0.322 nan 8.150 nan 0.000 0.489 104 E N 1.184 121.334 120.200 -0.083 0.000 2.252 104 E HA -0.176 4.211 4.350 0.061 0.000 0.218 104 E C -0.114 176.429 176.600 -0.095 0.000 1.253 104 E CA 0.720 57.079 56.400 -0.069 0.000 0.705 104 E CB -1.904 27.772 29.700 -0.041 0.000 1.172 104 E HN 0.913 nan 8.360 nan 0.000 0.369 105 S N 0.861 116.450 115.700 -0.185 0.000 3.356 105 S HA -0.224 4.283 4.470 0.061 0.000 0.376 105 S C 0.022 174.503 174.600 -0.199 0.000 0.924 105 S CA 1.170 59.194 58.200 -0.293 0.000 1.316 105 S CB -1.108 62.022 63.200 -0.117 0.000 0.922 105 S HN 0.499 nan 8.310 nan 0.000 0.553 106 H N -0.459 118.662 119.070 0.085 0.000 2.791 106 H HA -0.186 4.407 4.556 0.061 0.000 0.306 106 H C 0.487 175.850 175.328 0.058 0.000 0.917 106 H CA 1.692 57.802 56.048 0.103 0.000 0.986 106 H CB -1.281 28.621 29.762 0.233 0.000 1.601 106 H HN 0.976 nan 8.280 nan 0.000 0.332 107 R N 0.641 121.196 120.500 0.091 0.000 2.633 107 R HA 0.368 4.745 4.340 0.061 0.000 0.255 107 R C -3.556 172.755 176.300 0.019 0.000 1.106 107 R CA -1.778 54.357 56.100 0.059 0.000 0.959 107 R CB 1.982 32.312 30.300 0.050 0.000 1.259 107 R HN 0.040 nan 8.270 nan 0.000 0.453 108 P HA 0.009 nan 4.420 nan 0.000 0.269 108 P C -0.190 177.102 177.300 -0.014 0.000 1.215 108 P CA -0.091 63.019 63.100 0.017 0.000 0.780 108 P CB 0.811 32.522 31.700 0.018 0.000 0.898 109 D N 0.371 120.758 120.400 -0.023 0.000 2.116 109 D HA -0.115 4.562 4.640 0.061 0.000 0.193 109 D C 0.901 177.170 176.300 -0.051 0.000 0.998 109 D CA 1.702 55.681 54.000 -0.035 0.000 0.836 109 D CB 0.135 40.914 40.800 -0.035 0.000 0.951 109 D HN 0.623 nan 8.370 nan 0.000 0.449 110 N N -2.385 116.267 118.700 -0.080 0.000 2.927 110 N HA 0.295 5.072 4.740 0.061 0.000 0.248 110 N C -0.031 175.343 175.510 -0.226 0.000 1.443 110 N CA -0.314 52.648 53.050 -0.146 0.000 0.870 110 N CB 1.417 39.820 38.487 -0.141 0.000 1.444 110 N HN -0.126 nan 8.380 nan 0.000 0.519 111 A N -0.040 122.530 122.820 -0.417 0.000 2.168 111 A HA 0.029 4.386 4.320 0.061 0.000 0.215 111 A C 1.593 178.983 177.584 -0.323 0.000 1.152 111 A CA 0.813 52.542 52.037 -0.513 0.000 0.716 111 A CB -0.491 17.786 19.000 -1.205 0.000 0.794 111 A HN 0.569 nan 8.150 nan 0.000 0.465 112 M N -0.034 119.404 119.600 -0.270 0.000 2.447 112 M HA 0.187 4.704 4.480 0.061 0.000 0.264 112 M C 0.995 177.229 176.300 -0.111 0.000 1.095 112 M CA 0.305 55.473 55.300 -0.220 0.000 1.125 112 M CB -1.088 31.319 32.600 -0.321 0.000 1.389 112 M HN 0.584 nan 8.290 nan 0.000 0.459 113 I N -2.230 118.301 120.570 -0.064 0.000 2.677 113 I HA 0.282 4.489 4.170 0.061 0.000 0.305 113 I C 1.118 177.219 176.117 -0.027 0.000 0.988 113 I CA -0.569 60.764 61.300 0.055 0.000 1.260 113 I CB 0.492 38.539 38.000 0.078 0.000 1.410 113 I HN -0.129 nan 8.210 nan 0.000 0.523 114 N N 2.957 121.640 118.700 -0.028 0.000 2.061 114 N HA -0.187 4.590 4.740 0.061 0.000 0.193 114 N C 1.819 177.180 175.510 -0.248 0.000 1.030 114 N CA 2.129 55.068 53.050 -0.185 0.000 0.856 114 N CB -0.558 37.842 38.487 -0.144 0.000 1.023 114 N HN 0.848 nan 8.380 nan 0.000 0.424 115 A N 0.208 122.948 122.820 -0.133 0.000 1.908 115 A HA -0.038 4.319 4.320 0.061 0.000 0.218 115 A C 2.383 179.897 177.584 -0.117 0.000 1.181 115 A CA 1.986 53.949 52.037 -0.123 0.000 0.627 115 A CB -1.278 17.726 19.000 0.006 0.000 0.818 115 A HN 0.379 nan 8.150 nan 0.000 0.445 116 G N -0.728 108.012 108.800 -0.100 0.000 2.402 116 G HA2 0.046 4.043 3.960 0.061 0.000 0.216 116 G HA3 0.046 4.043 3.960 0.061 0.000 0.216 116 G C 1.724 176.540 174.900 -0.140 0.000 1.162 116 G CA 1.320 46.352 45.100 -0.114 0.000 0.777 116 G HN 0.817 nan 8.290 nan 0.000 0.539 117 A N 0.482 123.192 122.820 -0.183 0.000 1.972 117 A HA 0.102 4.459 4.320 0.061 0.000 0.219 117 A C 2.413 179.894 177.584 -0.172 0.000 1.169 117 A CA 1.174 53.112 52.037 -0.165 0.000 0.635 117 A CB -0.326 18.550 19.000 -0.207 0.000 0.810 117 A HN 0.369 nan 8.150 nan 0.000 0.446 118 L N -0.963 120.088 121.223 -0.286 0.000 2.056 118 L HA -0.160 4.216 4.340 0.061 0.000 0.207 118 L C 3.104 179.951 176.870 -0.037 0.000 1.078 118 L CA 1.048 55.770 54.840 -0.197 0.000 0.749 118 L CB -0.554 41.360 42.059 -0.241 0.000 0.901 118 L HN 0.417 nan 8.230 nan 0.000 0.433 119 A N -0.402 122.391 122.820 -0.044 0.000 1.902 119 A HA -0.145 4.212 4.320 0.061 0.000 0.217 119 A C 2.360 179.968 177.584 0.040 0.000 1.181 119 A CA 1.681 53.721 52.037 0.004 0.000 0.623 119 A CB -0.814 18.185 19.000 -0.002 0.000 0.818 119 A HN 0.180 nan 8.150 nan 0.000 0.443 120 V N -0.353 119.584 119.914 0.038 0.000 2.295 120 V HA -0.275 3.881 4.120 0.061 0.000 0.246 120 V C 2.551 178.705 176.094 0.101 0.000 1.049 120 V CA 2.223 64.570 62.300 0.078 0.000 1.024 120 V CB -0.919 30.954 31.823 0.084 0.000 0.648 120 V HN 0.768 nan 8.190 nan 0.000 0.447 121 H N 0.042 119.143 119.070 0.052 0.000 2.352 121 H HA -0.220 4.372 4.556 0.061 0.000 0.299 121 H C 2.387 177.746 175.328 0.052 0.000 1.097 121 H CA 2.353 58.447 56.048 0.076 0.000 1.311 121 H CB 0.032 29.864 29.762 0.117 0.000 1.377 121 H HN 0.496 nan 8.280 nan 0.000 0.504 122 Q N 0.932 120.848 119.800 0.192 0.000 2.152 122 Q HA -0.106 4.271 4.340 0.061 0.000 0.206 122 Q C 2.211 178.247 176.000 0.060 0.000 0.985 122 Q CA 1.558 57.435 55.803 0.123 0.000 0.863 122 Q CB -0.494 28.291 28.738 0.078 0.000 0.904 122 Q HN 0.535 nan 8.270 nan 0.000 0.422 123 L N -0.275 120.972 121.223 0.040 0.000 2.558 123 L HA 0.055 4.432 4.340 0.061 0.000 0.225 123 L C 1.899 178.760 176.870 -0.014 0.000 1.128 123 L CA -0.098 54.752 54.840 0.016 0.000 0.868 123 L CB -0.219 41.854 42.059 0.023 0.000 1.006 123 L HN 0.249 nan 8.230 nan 0.000 0.454 124 L N -0.755 120.438 121.223 -0.051 0.000 2.054 124 L HA -0.320 4.057 4.340 0.061 0.000 0.220 124 L C 2.091 178.924 176.870 -0.061 0.000 1.081 124 L CA 1.563 56.349 54.840 -0.089 0.000 0.780 124 L CB -0.329 41.601 42.059 -0.215 0.000 0.893 124 L HN 0.175 nan 8.230 nan 0.000 0.438 125 V N -2.784 117.104 119.914 -0.043 0.000 3.219 125 V HA 0.420 4.577 4.120 0.061 0.000 0.240 125 V C 0.576 176.661 176.094 -0.015 0.000 1.222 125 V CA 0.640 62.923 62.300 -0.028 0.000 1.181 125 V CB 1.044 32.854 31.823 -0.022 0.000 0.941 125 V HN 0.513 nan 8.190 nan 0.000 0.471 126 G N -0.562 108.234 108.800 -0.008 0.000 2.325 126 G HA2 0.321 4.318 3.960 0.061 0.000 0.297 126 G HA3 0.321 4.318 3.960 0.061 0.000 0.297 126 G C -2.835 172.069 174.900 0.008 0.000 1.448 126 G CA -0.110 44.990 45.100 0.000 0.000 0.838 126 G HN -0.071 nan 8.290 nan 0.000 0.579 127 P HA 0.010 nan 4.420 nan 0.000 0.219 127 P C 0.911 178.221 177.300 0.017 0.000 1.146 127 P CA 1.275 64.385 63.100 0.017 0.000 0.808 127 P CB 0.289 31.999 31.700 0.016 0.000 0.779 128 E N -1.291 118.917 120.200 0.014 0.000 2.501 128 E HA 0.307 4.693 4.350 0.061 0.000 0.200 128 E C 0.289 176.897 176.600 0.014 0.000 1.016 128 E CA -0.503 55.906 56.400 0.014 0.000 0.921 128 E CB 0.260 29.967 29.700 0.012 0.000 1.034 128 E HN 0.125 nan 8.360 nan 0.000 0.468 129 A N 1.538 124.367 122.820 0.015 0.000 2.386 129 A HA 0.327 4.683 4.320 0.061 0.000 0.248 129 A C 0.612 178.210 177.584 0.024 0.000 1.082 129 A CA -0.362 51.684 52.037 0.015 0.000 0.789 129 A CB 0.437 19.442 19.000 0.008 0.000 1.025 129 A HN 0.208 nan 8.150 nan 0.000 0.490 130 S N 1.165 116.880 115.700 0.025 0.000 2.693 130 S HA 0.370 4.877 4.470 0.061 0.000 0.276 130 S C 1.191 175.822 174.600 0.050 0.000 1.192 130 S CA -0.132 58.087 58.200 0.033 0.000 0.994 130 S CB 1.041 64.256 63.200 0.025 0.000 1.012 130 S HN 0.839 nan 8.310 nan 0.000 0.550 131 R N 0.875 121.412 120.500 0.062 0.000 2.080 131 R HA -0.137 4.240 4.340 0.061 0.000 0.236 131 R C 2.161 178.518 176.300 0.095 0.000 1.137 131 R CA 1.599 57.756 56.100 0.095 0.000 0.943 131 R CB -0.414 29.936 30.300 0.083 0.000 0.846 131 R HN 0.738 nan 8.270 nan 0.000 0.431 132 K N 0.896 121.334 120.400 0.063 0.000 2.152 132 K HA -0.184 4.172 4.320 0.061 0.000 0.206 132 K C 1.628 178.256 176.600 0.047 0.000 1.048 132 K CA 1.868 58.188 56.287 0.055 0.000 0.933 132 K CB -0.008 32.511 32.500 0.031 0.000 0.721 132 K HN 0.419 nan 8.250 nan 0.000 0.447 133 E N -0.127 120.093 120.200 0.034 0.000 2.047 133 E HA -0.140 4.247 4.350 0.061 0.000 0.191 133 E C 2.292 178.895 176.600 0.004 0.000 0.987 133 E CA 0.924 57.334 56.400 0.017 0.000 0.799 133 E CB -0.032 29.674 29.700 0.010 0.000 0.752 133 E HN 0.256 nan 8.360 nan 0.000 0.449 134 R N 0.618 121.122 120.500 0.007 0.000 2.092 134 R HA -0.063 4.314 4.340 0.061 0.000 0.231 134 R C 2.518 178.782 176.300 -0.060 0.000 1.119 134 R CA 0.703 56.761 56.100 -0.070 0.000 0.970 134 R CB -0.254 29.993 30.300 -0.088 0.000 0.864 134 R HN 0.194 nan 8.270 nan 0.000 0.440 135 L N 0.836 122.106 121.223 0.078 0.000 2.027 135 L HA -0.190 4.187 4.340 0.061 0.000 0.206 135 L C 1.309 178.206 176.870 0.046 0.000 1.074 135 L CA 1.612 56.525 54.840 0.120 0.000 0.745 135 L CB -0.228 41.921 42.059 0.149 0.000 0.898 135 L HN 0.163 nan 8.230 nan 0.000 0.433 136 D N -0.250 120.171 120.400 0.035 0.000 2.149 136 D HA -0.234 4.443 4.640 0.061 0.000 0.198 136 D C 2.202 178.498 176.300 -0.006 0.000 0.990 136 D CA 0.988 54.997 54.000 0.015 0.000 0.839 136 D CB -0.153 40.656 40.800 0.015 0.000 0.948 136 D HN 0.151 nan 8.370 nan 0.000 0.460 137 R N 1.212 121.701 120.500 -0.018 0.000 2.120 137 R HA 0.009 4.386 4.340 0.061 0.000 0.234 137 R C 1.842 178.124 176.300 -0.030 0.000 1.123 137 R CA 1.538 57.620 56.100 -0.030 0.000 0.975 137 R CB -0.738 29.534 30.300 -0.047 0.000 0.866 137 R HN 0.090 nan 8.270 nan 0.000 0.446 138 A N -0.484 122.316 122.820 -0.033 0.000 1.897 138 A HA -0.019 4.338 4.320 0.061 0.000 0.215 138 A C 2.263 179.841 177.584 -0.010 0.000 1.181 138 A CA 1.459 53.492 52.037 -0.007 0.000 0.620 138 A CB -0.515 18.499 19.000 0.023 0.000 0.821 138 A HN 0.153 nan 8.150 nan 0.000 0.443 139 V N 0.195 120.095 119.914 -0.024 0.000 2.427 139 V HA -0.237 3.920 4.120 0.061 0.000 0.248 139 V C 2.484 178.547 176.094 -0.053 0.000 1.051 139 V CA 2.187 64.457 62.300 -0.050 0.000 1.048 139 V CB -0.655 31.139 31.823 -0.048 0.000 0.666 139 V HN 0.780 nan 8.190 nan 0.000 0.456 140 E N 0.119 120.297 120.200 -0.036 0.000 2.047 140 E HA -0.254 4.132 4.350 0.061 0.000 0.191 140 E C 2.207 178.784 176.600 -0.038 0.000 0.987 140 E CA 1.647 58.026 56.400 -0.034 0.000 0.799 140 E CB -0.148 29.538 29.700 -0.023 0.000 0.752 140 E HN 0.469 nan 8.360 nan 0.000 0.449 141 I N 0.841 121.396 120.570 -0.025 0.000 2.226 141 I HA -0.264 3.943 4.170 0.061 0.000 0.245 141 I C 2.266 178.341 176.117 -0.070 0.000 1.100 141 I CA 1.527 62.820 61.300 -0.013 0.000 1.374 141 I CB -0.167 37.854 38.000 0.036 0.000 1.057 141 I HN 0.245 nan 8.210 nan 0.000 0.413 142 M N -0.726 118.806 119.600 -0.113 0.000 2.117 142 M HA -0.201 4.316 4.480 0.061 0.000 0.262 142 M C 2.308 178.471 176.300 -0.229 0.000 1.065 142 M CA 1.832 56.971 55.300 -0.268 0.000 1.114 142 M CB -0.291 32.173 32.600 -0.226 0.000 1.361 142 M HN 0.184 nan 8.290 nan 0.000 0.408 143 S N 0.643 116.259 115.700 -0.139 0.000 2.368 143 S HA -0.049 4.458 4.470 0.061 0.000 0.224 143 S C 1.806 176.361 174.600 -0.076 0.000 1.029 143 S CA 1.009 59.144 58.200 -0.107 0.000 0.988 143 S CB -0.353 62.799 63.200 -0.080 0.000 0.838 143 S HN 0.388 nan 8.310 nan 0.000 0.462 144 L N 1.061 122.250 121.223 -0.057 0.000 2.079 144 L HA -0.089 4.288 4.340 0.061 0.000 0.210 144 L C 2.058 178.951 176.870 0.037 0.000 1.081 144 L CA 1.090 55.920 54.840 -0.017 0.000 0.752 144 L CB -0.470 41.585 42.059 -0.007 0.000 0.896 144 L HN 0.310 nan 8.230 nan 0.000 0.433 145 L N -1.105 120.105 121.223 -0.023 0.000 2.341 145 L HA -0.026 4.350 4.340 0.061 0.000 0.214 145 L C 2.652 179.504 176.870 -0.030 0.000 1.115 145 L CA 0.625 55.454 54.840 -0.019 0.000 0.820 145 L CB -0.559 41.419 42.059 -0.135 0.000 0.944 145 L HN 0.190 nan 8.230 nan 0.000 0.452 146 A N -0.181 122.594 122.820 -0.074 0.000 2.021 146 A HA 0.215 4.572 4.320 0.061 0.000 0.216 146 A C 1.800 179.425 177.584 0.070 0.000 1.163 146 A CA 0.995 52.999 52.037 -0.055 0.000 0.676 146 A CB -0.329 18.593 19.000 -0.130 0.000 0.818 146 A HN 0.479 nan 8.150 nan 0.000 0.453 147 G N -0.659 108.182 108.800 0.068 0.000 2.132 147 G HA2 -0.216 3.780 3.960 0.061 0.000 0.228 147 G HA3 -0.216 3.780 3.960 0.061 0.000 0.228 147 G C 0.078 174.948 174.900 -0.049 0.000 1.000 147 G CA 0.487 45.585 45.100 -0.003 0.000 0.693 147 G HN 1.362 nan 8.290 nan 0.000 0.515 148 R N -1.603 118.865 120.500 -0.052 0.000 2.664 148 R HA 0.570 4.946 4.340 0.061 0.000 0.266 148 R C -0.602 175.657 176.300 -0.068 0.000 1.046 148 R CA -1.198 54.866 56.100 -0.060 0.000 0.885 148 R CB 0.929 31.193 30.300 -0.059 0.000 1.254 148 R HN 0.123 nan 8.270 nan 0.000 0.465 149 R N 2.218 122.681 120.500 -0.061 0.000 2.370 149 R HA 0.238 4.615 4.340 0.061 0.000 0.309 149 R C -0.193 176.062 176.300 -0.075 0.000 1.059 149 R CA -0.069 55.995 56.100 -0.061 0.000 0.981 149 R CB 0.296 30.569 30.300 -0.046 0.000 0.972 149 R HN 0.368 nan 8.270 nan 0.000 0.437 150 L N 1.426 122.594 121.223 -0.091 0.000 2.360 150 L HA 0.378 4.755 4.340 0.061 0.000 0.271 150 L C 0.302 177.106 176.870 -0.110 0.000 1.057 150 L CA -0.545 54.226 54.840 -0.116 0.000 0.803 150 L CB 1.734 43.706 42.059 -0.145 0.000 1.207 150 L HN 0.562 nan 8.230 nan 0.000 0.445 151 S N 0.331 115.953 115.700 -0.130 0.000 2.621 151 S HA 0.581 5.087 4.470 0.061 0.000 0.302 151 S C -0.500 173.966 174.600 -0.223 0.000 1.093 151 S CA -0.637 57.483 58.200 -0.133 0.000 1.017 151 S CB 2.297 65.441 63.200 -0.094 0.000 1.077 151 S HN 0.248 nan 8.310 nan 0.000 0.517 152 V N 2.323 122.038 119.914 -0.331 0.000 2.439 152 V HA 0.248 4.405 4.120 0.061 0.000 0.282 152 V C 0.004 175.717 176.094 -0.635 0.000 1.039 152 V CA -0.675 61.261 62.300 -0.607 0.000 0.913 152 V CB 1.511 32.670 31.823 -1.106 0.000 0.983 152 V HN 0.842 nan 8.190 nan 0.000 0.460 153 D N 3.910 124.048 120.400 -0.436 0.000 2.435 153 D HA 0.071 4.747 4.640 0.061 0.000 0.230 153 D C 0.592 176.767 176.300 -0.207 0.000 1.215 153 D CA -0.197 53.662 54.000 -0.235 0.000 0.947 153 D CB 0.501 41.229 40.800 -0.120 0.000 1.048 153 D HN 0.584 nan 8.370 nan 0.000 0.512 154 W N 2.366 123.687 121.300 0.035 0.000 2.421 154 W HA -0.068 4.629 4.660 0.063 0.000 0.270 154 W C 2.245 178.855 176.519 0.151 0.000 1.233 154 W CA 0.180 57.580 57.345 0.092 0.000 1.226 154 W CB 0.132 29.611 29.460 0.032 0.000 1.121 154 W HN 0.500 nan 8.180 nan 0.000 0.579 155 E N -0.095 120.258 120.200 0.256 0.000 2.072 155 E HA -0.187 4.200 4.350 0.061 0.000 0.191 155 E C 1.842 178.518 176.600 0.126 0.000 0.985 155 E CA 1.864 58.366 56.400 0.170 0.000 0.801 155 E CB -0.186 29.576 29.700 0.103 0.000 0.750 155 E HN 0.058 nan 8.360 nan 0.000 0.452 156 T N 0.126 114.734 114.554 0.091 0.000 2.821 156 T HA -0.164 4.223 4.350 0.061 0.000 0.267 156 T C 1.351 176.102 174.700 0.086 0.000 1.046 156 T CA 1.233 63.364 62.100 0.052 0.000 1.139 156 T CB -0.466 68.413 68.868 0.019 0.000 0.871 156 T HN 0.352 nan 8.240 nan 0.000 0.454 157 Y N 2.374 122.684 120.300 0.017 0.000 2.030 157 Y HA -0.210 4.376 4.550 0.061 0.000 0.274 157 Y C 2.290 178.255 175.900 0.107 0.000 1.153 157 Y CA 1.711 59.844 58.100 0.055 0.000 1.115 157 Y CB -0.474 38.060 38.460 0.124 0.000 0.969 157 Y HN 0.245 nan 8.280 nan 0.000 0.488 158 E N -0.581 119.630 120.200 0.018 0.000 2.118 158 E HA -0.251 4.136 4.350 0.061 0.000 0.195 158 E C 2.430 178.966 176.600 -0.107 0.000 0.992 158 E CA 1.403 57.734 56.400 -0.115 0.000 0.804 158 E CB -0.399 29.364 29.700 0.104 0.000 0.741 158 E HN 0.451 nan 8.360 nan 0.000 0.458 159 S N 0.630 116.311 115.700 -0.031 0.000 2.382 159 S HA -0.232 4.275 4.470 0.061 0.000 0.228 159 S C 1.992 176.580 174.600 -0.019 0.000 1.027 159 S CA 1.694 59.879 58.200 -0.024 0.000 0.991 159 S CB -0.055 63.132 63.200 -0.021 0.000 0.823 159 S HN 0.261 nan 8.310 nan 0.000 0.469 160 E N 0.366 120.550 120.200 -0.025 0.000 2.072 160 E HA -0.064 4.323 4.350 0.061 0.000 0.191 160 E C 2.095 178.672 176.600 -0.038 0.000 0.985 160 E CA 1.216 57.645 56.400 0.048 0.000 0.801 160 E CB -0.198 29.530 29.700 0.048 0.000 0.750 160 E HN 0.358 nan 8.360 nan 0.000 0.452 161 M N 0.386 119.867 119.600 -0.199 0.000 2.202 161 M HA -0.080 4.437 4.480 0.061 0.000 0.262 161 M C 2.279 178.526 176.300 -0.088 0.000 1.063 161 M CA 1.537 56.718 55.300 -0.199 0.000 1.097 161 M CB -1.181 31.196 32.600 -0.373 0.000 1.382 161 M HN 0.308 nan 8.290 nan 0.000 0.413 162 A N 0.110 122.893 122.820 -0.062 0.000 2.121 162 A HA 0.068 4.425 4.320 0.061 0.000 0.218 162 A C 1.458 179.045 177.584 0.004 0.000 1.154 162 A CA 1.415 53.440 52.037 -0.021 0.000 0.679 162 A CB -0.517 18.476 19.000 -0.011 0.000 0.795 162 A HN 0.424 nan 8.150 nan 0.000 0.458 163 V N -4.268 115.658 119.914 0.021 0.000 2.711 163 V HA 0.430 4.586 4.120 0.061 0.000 0.335 163 V C 0.099 176.201 176.094 0.013 0.000 1.235 163 V CA 0.117 62.440 62.300 0.038 0.000 1.250 163 V CB -0.178 31.704 31.823 0.099 0.000 1.469 163 V HN 0.105 nan 8.190 nan 0.000 0.646 164 S N 0.833 116.530 115.700 -0.005 0.000 2.573 164 S HA 0.183 4.689 4.470 0.061 0.000 0.244 164 S C 1.190 175.779 174.600 -0.018 0.000 0.984 164 S CA -0.184 58.006 58.200 -0.016 0.000 1.001 164 S CB -0.112 63.078 63.200 -0.015 0.000 0.788 164 S HN 0.690 nan 8.310 nan 0.000 0.456 165 D N 2.301 122.691 120.400 -0.015 0.000 2.123 165 D HA -0.146 4.531 4.640 0.061 0.000 0.196 165 D C 2.052 178.337 176.300 -0.025 0.000 0.992 165 D CA 0.959 54.953 54.000 -0.010 0.000 0.833 165 D CB 0.025 40.822 40.800 -0.006 0.000 0.954 165 D HN 0.384 nan 8.370 nan 0.000 0.455 166 R N 0.790 121.262 120.500 -0.046 0.000 2.070 166 R HA -0.118 4.259 4.340 0.061 0.000 0.233 166 R C 1.950 178.198 176.300 -0.087 0.000 1.137 166 R CA 1.328 57.387 56.100 -0.067 0.000 0.945 166 R CB -0.011 30.240 30.300 -0.081 0.000 0.845 166 R HN 0.044 nan 8.270 nan 0.000 0.430 167 N N 0.654 119.308 118.700 -0.076 0.000 2.205 167 N HA -0.162 4.615 4.740 0.061 0.000 0.186 167 N C 1.801 177.250 175.510 -0.101 0.000 1.015 167 N CA 1.123 54.119 53.050 -0.089 0.000 0.862 167 N CB -0.126 38.347 38.487 -0.023 0.000 0.986 167 N HN 0.303 nan 8.380 nan 0.000 0.429 168 L N 0.020 121.206 121.223 -0.062 0.000 2.141 168 L HA -0.092 4.285 4.340 0.061 0.000 0.209 168 L C 2.501 179.365 176.870 -0.010 0.000 1.094 168 L CA 0.711 55.523 54.840 -0.047 0.000 0.763 168 L CB -0.363 41.708 42.059 0.020 0.000 0.908 168 L HN 0.134 nan 8.230 nan 0.000 0.437 169 S N 0.216 115.897 115.700 -0.032 0.000 2.356 169 S HA -0.145 4.362 4.470 0.061 0.000 0.223 169 S C 2.014 176.518 174.600 -0.161 0.000 1.032 169 S CA 1.122 59.294 58.200 -0.048 0.000 1.005 169 S CB -0.195 62.957 63.200 -0.080 0.000 0.867 169 S HN 0.300 nan 8.310 nan 0.000 0.449 170 L N 1.230 122.293 121.223 -0.266 0.000 2.012 170 L HA -0.103 4.274 4.340 0.061 0.000 0.210 170 L C 3.058 179.763 176.870 -0.275 0.000 1.073 170 L CA 1.411 56.000 54.840 -0.419 0.000 0.748 170 L CB -0.910 40.924 42.059 -0.375 0.000 0.891 170 L HN 0.438 nan 8.230 nan 0.000 0.431 171 A N -0.898 121.799 122.820 -0.204 0.000 1.883 171 A HA -0.249 4.108 4.320 0.061 0.000 0.217 171 A C 2.174 179.667 177.584 -0.151 0.000 1.186 171 A CA 1.601 53.526 52.037 -0.186 0.000 0.624 171 A CB -0.841 18.027 19.000 -0.219 0.000 0.822 171 A HN 0.426 nan 8.150 nan 0.000 0.444 172 H N -1.836 117.189 119.070 -0.074 0.000 2.387 172 H HA -0.103 4.490 4.556 0.061 0.000 0.299 172 H C 2.043 177.363 175.328 -0.013 0.000 1.090 172 H CA 2.090 58.115 56.048 -0.038 0.000 1.332 172 H CB -0.256 29.484 29.762 -0.036 0.000 1.386 172 H HN 0.510 nan 8.280 nan 0.000 0.516 173 M N 0.495 120.139 119.600 0.074 0.000 2.175 173 M HA -0.074 4.443 4.480 0.061 0.000 0.264 173 M C 2.167 178.577 176.300 0.182 0.000 1.063 173 M CA 1.149 56.519 55.300 0.116 0.000 1.119 173 M CB -0.496 32.084 32.600 -0.033 0.000 1.377 173 M HN 0.107 nan 8.290 nan 0.000 0.415 174 L N -0.988 120.265 121.223 0.049 0.000 2.083 174 L HA -0.218 4.158 4.340 0.061 0.000 0.209 174 L C 2.552 179.490 176.870 0.113 0.000 1.083 174 L CA 1.277 56.165 54.840 0.079 0.000 0.752 174 L CB -0.611 41.444 42.059 -0.006 0.000 0.899 174 L HN 0.278 nan 8.230 nan 0.000 0.433 175 R N -0.786 119.757 120.500 0.071 0.000 2.081 175 R HA -0.170 4.207 4.340 0.061 0.000 0.235 175 R C 2.615 178.954 176.300 0.065 0.000 1.131 175 R CA 1.586 57.721 56.100 0.059 0.000 0.960 175 R CB -0.421 29.912 30.300 0.054 0.000 0.856 175 R HN 0.213 nan 8.270 nan 0.000 0.436 176 S N -0.283 115.473 115.700 0.093 0.000 2.383 176 S HA -0.158 4.349 4.470 0.061 0.000 0.229 176 S C 1.222 175.736 174.600 -0.144 0.000 1.030 176 S CA 1.189 59.387 58.200 -0.003 0.000 1.002 176 S CB -0.095 63.125 63.200 0.034 0.000 0.829 176 S HN 0.361 nan 8.310 nan 0.000 0.467 177 Y N 0.931 121.198 120.300 -0.054 0.000 2.461 177 Y HA 0.339 4.926 4.550 0.062 0.000 0.277 177 Y C 1.760 177.593 175.900 -0.112 0.000 1.182 177 Y CA -0.049 57.964 58.100 -0.146 0.000 1.276 177 Y CB -0.146 38.272 38.460 -0.070 0.000 1.087 177 Y HN 0.362 nan 8.280 nan 0.000 0.519 178 G N -0.404 108.420 108.800 0.040 0.000 2.153 178 G HA2 -0.292 3.705 3.960 0.061 0.000 0.252 178 G HA3 -0.292 3.705 3.960 0.061 0.000 0.252 178 G C 0.886 175.831 174.900 0.075 0.000 0.994 178 G CA 0.610 45.733 45.100 0.038 0.000 0.698 178 G HN 0.284 nan 8.290 nan 0.000 0.521 179 V N -0.281 119.693 119.914 0.100 0.000 3.052 179 V HA 0.314 4.471 4.120 0.061 0.000 0.254 179 V C 1.432 177.558 176.094 0.053 0.000 1.100 179 V CA 1.274 63.625 62.300 0.086 0.000 1.112 179 V CB 0.047 31.926 31.823 0.093 0.000 0.738 179 V HN 0.411 nan 8.190 nan 0.000 0.469 180 L N -0.362 120.886 121.223 0.042 0.000 2.346 180 L HA 0.402 4.779 4.340 0.061 0.000 0.276 180 L C 0.441 177.326 176.870 0.024 0.000 1.006 180 L CA -0.353 54.502 54.840 0.024 0.000 0.817 180 L CB 2.149 44.207 42.059 -0.001 0.000 1.272 180 L HN 0.027 nan 8.230 nan 0.000 0.421 181 Q N -0.235 119.580 119.800 0.024 0.000 2.423 181 Q HA 0.131 4.508 4.340 0.061 0.000 0.231 181 Q C -0.096 175.915 176.000 0.019 0.000 0.894 181 Q CA 0.406 56.223 55.803 0.023 0.000 0.938 181 Q CB 0.593 29.346 28.738 0.025 0.000 1.079 181 Q HN 0.530 nan 8.270 nan 0.000 0.552 182 D N 0.467 120.879 120.400 0.020 0.000 2.447 182 D HA 0.132 4.808 4.640 0.061 0.000 0.265 182 D C 0.215 176.515 176.300 -0.000 0.000 1.250 182 D CA 0.078 54.089 54.000 0.018 0.000 1.046 182 D CB 0.549 41.367 40.800 0.031 0.000 1.095 182 D HN 0.129 nan 8.370 nan 0.000 0.555 183 S N -0.969 114.729 115.700 -0.003 0.000 2.585 183 S HA 0.334 4.840 4.470 0.061 0.000 0.273 183 S C 1.030 175.576 174.600 -0.090 0.000 1.339 183 S CA -0.189 57.993 58.200 -0.029 0.000 1.028 183 S CB 1.490 64.687 63.200 -0.005 0.000 0.906 183 S HN 0.496 nan 8.310 nan 0.000 0.528 184 A N 1.638 124.329 122.820 -0.215 0.000 1.883 184 A HA -0.135 4.221 4.320 0.061 0.000 0.217 184 A C 2.181 179.653 177.584 -0.187 0.000 1.186 184 A CA 1.631 53.458 52.037 -0.349 0.000 0.624 184 A CB -1.080 17.340 19.000 -0.966 0.000 0.822 184 A HN 0.971 nan 8.150 nan 0.000 0.444 185 E N 0.180 120.311 120.200 -0.116 0.000 2.058 185 E HA -0.257 4.129 4.350 0.061 0.000 0.194 185 E C 1.985 178.581 176.600 -0.006 0.000 0.997 185 E CA 1.780 58.159 56.400 -0.035 0.000 0.801 185 E CB -0.319 29.384 29.700 0.005 0.000 0.746 185 E HN 0.776 nan 8.360 nan 0.000 0.450 186 E N -0.215 119.983 120.200 -0.003 0.000 2.051 186 E HA -0.167 4.220 4.350 0.061 0.000 0.192 186 E C 2.180 178.788 176.600 0.013 0.000 0.991 186 E CA 1.161 57.576 56.400 0.025 0.000 0.799 186 E CB -0.025 29.694 29.700 0.031 0.000 0.748 186 E HN 0.223 nan 8.360 nan 0.000 0.449 187 I N 0.884 121.445 120.570 -0.015 0.000 2.353 187 I HA -0.172 4.035 4.170 0.061 0.000 0.248 187 I C 2.447 178.513 176.117 -0.085 0.000 1.119 187 I CA 0.670 61.947 61.300 -0.039 0.000 1.417 187 I CB -0.933 37.051 38.000 -0.026 0.000 1.078 187 I HN 0.109 nan 8.210 nan 0.000 0.421 188 V N 1.380 121.268 119.914 -0.044 0.000 2.427 188 V HA -0.187 3.970 4.120 0.061 0.000 0.248 188 V C 2.816 178.949 176.094 0.065 0.000 1.051 188 V CA 1.600 63.908 62.300 0.013 0.000 1.048 188 V CB -0.954 30.864 31.823 -0.008 0.000 0.666 188 V HN 0.425 nan 8.190 nan 0.000 0.456 189 A N 0.545 123.408 122.820 0.071 0.000 1.902 189 A HA -0.078 4.278 4.320 0.061 0.000 0.217 189 A C 2.419 180.098 177.584 0.159 0.000 1.181 189 A CA 1.902 54.059 52.037 0.201 0.000 0.623 189 A CB -1.186 17.948 19.000 0.224 0.000 0.818 189 A HN 0.512 nan 8.150 nan 0.000 0.443 190 G N -1.596 107.178 108.800 -0.043 0.000 2.421 190 G HA2 -0.285 3.711 3.960 0.061 0.000 0.216 190 G HA3 -0.285 3.711 3.960 0.061 0.000 0.216 190 G C 1.573 176.242 174.900 -0.385 0.000 1.171 190 G CA 1.311 46.268 45.100 -0.239 0.000 0.775 190 G HN 0.601 nan 8.290 nan 0.000 0.543 191 Y N 1.157 121.120 120.300 -0.562 0.000 2.242 191 Y HA -0.048 4.538 4.550 0.060 0.000 0.291 191 Y C 2.713 178.595 175.900 -0.030 0.000 1.137 191 Y CA 1.280 59.237 58.100 -0.238 0.000 1.181 191 Y CB -0.254 38.105 38.460 -0.168 0.000 0.989 191 Y HN 0.035 nan 8.280 nan 0.000 0.527 192 V N 0.390 120.246 119.914 -0.096 0.000 2.427 192 V HA -0.267 3.890 4.120 0.061 0.000 0.248 192 V C 2.640 178.754 176.094 0.034 0.000 1.051 192 V CA 1.667 63.923 62.300 -0.072 0.000 1.048 192 V CB -1.394 30.479 31.823 0.083 0.000 0.666 192 V HN 0.559 nan 8.190 nan 0.000 0.456 193 A N -0.582 122.301 122.820 0.104 0.000 1.898 193 A HA -0.269 4.088 4.320 0.061 0.000 0.216 193 A C 2.258 179.735 177.584 -0.178 0.000 1.181 193 A CA 1.822 53.797 52.037 -0.102 0.000 0.620 193 A CB -0.531 18.347 19.000 -0.203 0.000 0.819 193 A HN 0.595 nan 8.150 nan 0.000 0.442 194 Q N -0.448 119.293 119.800 -0.097 0.000 2.096 194 Q HA -0.235 4.141 4.340 0.061 0.000 0.204 194 Q C 1.919 177.839 176.000 -0.132 0.000 0.982 194 Q CA 2.246 58.013 55.803 -0.061 0.000 0.850 194 Q CB -0.417 28.366 28.738 0.075 0.000 0.901 194 Q HN 0.635 nan 8.270 nan 0.000 0.422 195 C N 0.169 119.326 119.300 -0.239 0.000 2.456 195 C HA 0.145 4.642 4.460 0.061 0.000 0.279 195 C C 2.369 177.288 174.990 -0.118 0.000 1.427 195 C CA 0.492 59.389 59.018 -0.201 0.000 1.778 195 C CB -0.946 26.602 27.740 -0.321 0.000 1.842 195 C HN 0.611 nan 8.230 nan 0.000 0.531 196 A N -0.050 122.683 122.820 -0.145 0.000 2.278 196 A HA 0.309 4.666 4.320 0.061 0.000 0.212 196 A C 0.759 178.209 177.584 -0.223 0.000 1.213 196 A CA 0.283 52.226 52.037 -0.156 0.000 0.840 196 A CB -0.206 18.691 19.000 -0.171 0.000 0.866 196 A HN 0.312 nan 8.150 nan 0.000 0.489 197 V N 1.265 121.057 119.914 -0.203 0.000 2.585 197 V HA 0.057 4.214 4.120 0.061 0.000 0.296 197 V C 0.329 176.295 176.094 -0.214 0.000 1.035 197 V CA 0.281 62.453 62.300 -0.214 0.000 1.084 197 V CB 0.751 32.476 31.823 -0.164 0.000 0.953 197 V HN 0.437 nan 8.190 nan 0.000 0.483 198 L N 6.597 127.675 121.223 -0.242 0.000 2.305 198 L HA 0.625 5.002 4.340 0.061 0.000 0.281 198 L C -0.164 176.489 176.870 -0.362 0.000 1.085 198 L CA -0.096 54.569 54.840 -0.292 0.000 0.813 198 L CB 1.340 43.256 42.059 -0.239 0.000 1.157 198 L HN 0.642 nan 8.230 nan 0.000 0.436 199 V N -0.602 118.961 119.914 -0.586 0.000 3.147 199 V HA 0.781 4.938 4.120 0.061 0.000 0.306 199 V C -0.230 175.299 176.094 -0.943 0.000 1.209 199 V CA -0.681 61.250 62.300 -0.616 0.000 1.023 199 V CB 1.786 33.313 31.823 -0.493 0.000 1.059 199 V HN 0.747 nan 8.190 nan 0.000 0.435 200 T N -1.343 112.898 114.554 -0.523 0.000 2.938 200 T HA 0.604 4.990 4.350 0.061 0.000 0.285 200 T C 0.958 175.630 174.700 -0.048 0.000 1.028 200 T CA -0.028 61.878 62.100 -0.324 0.000 1.005 200 T CB 1.548 70.334 68.868 -0.137 0.000 1.157 200 T HN 0.728 nan 8.240 nan 0.000 0.550 201 V N 1.273 121.308 119.914 0.202 0.000 2.392 201 V HA -0.156 4.000 4.120 0.061 0.000 0.249 201 V C 2.718 178.887 176.094 0.125 0.000 1.059 201 V CA 1.785 64.239 62.300 0.257 0.000 1.051 201 V CB -0.945 31.031 31.823 0.255 0.000 0.658 201 V HN 0.861 nan 8.190 nan 0.000 0.455 202 K N -0.123 120.314 120.400 0.063 0.000 2.057 202 K HA -0.176 4.181 4.320 0.061 0.000 0.207 202 K C 1.913 178.514 176.600 0.001 0.000 1.049 202 K CA 1.644 57.947 56.287 0.027 0.000 0.931 202 K CB -0.346 32.158 32.500 0.008 0.000 0.714 202 K HN 0.515 nan 8.250 nan 0.000 0.440 203 D N 1.334 121.713 120.400 -0.034 0.000 2.092 203 D HA -0.167 4.510 4.640 0.061 0.000 0.193 203 D C 2.076 178.348 176.300 -0.046 0.000 0.994 203 D CA 1.105 55.063 54.000 -0.070 0.000 0.828 203 D CB -0.291 40.427 40.800 -0.138 0.000 0.963 203 D HN 0.126 nan 8.370 nan 0.000 0.450 204 L N 0.977 122.207 121.223 0.012 0.000 2.043 204 L HA -0.223 4.154 4.340 0.061 0.000 0.212 204 L C 2.675 179.606 176.870 0.100 0.000 1.075 204 L CA 1.245 56.142 54.840 0.096 0.000 0.752 204 L CB -0.457 41.719 42.059 0.195 0.000 0.891 204 L HN -0.010 nan 8.230 nan 0.000 0.432 205 A N -0.418 122.449 122.820 0.078 0.000 1.883 205 A HA -0.166 4.191 4.320 0.061 0.000 0.217 205 A C 2.308 179.901 177.584 0.015 0.000 1.186 205 A CA 1.978 54.052 52.037 0.061 0.000 0.624 205 A CB -0.852 18.178 19.000 0.050 0.000 0.822 205 A HN 0.207 nan 8.150 nan 0.000 0.444 206 V N -0.144 119.757 119.914 -0.022 0.000 2.358 206 V HA -0.314 3.843 4.120 0.061 0.000 0.246 206 V C 2.649 178.675 176.094 -0.113 0.000 1.047 206 V CA 2.297 64.546 62.300 -0.085 0.000 1.035 206 V CB -0.773 31.006 31.823 -0.073 0.000 0.658 206 V HN 0.580 nan 8.190 nan 0.000 0.452 207 M N 0.450 120.006 119.600 -0.074 0.000 2.159 207 M HA -0.063 4.454 4.480 0.061 0.000 0.263 207 M C 2.271 178.662 176.300 0.152 0.000 1.063 207 M CA 2.094 57.359 55.300 -0.058 0.000 1.110 207 M CB -0.881 31.553 32.600 -0.277 0.000 1.374 207 M HN 0.450 nan 8.290 nan 0.000 0.411 208 G N -0.057 108.841 108.800 0.163 0.000 2.408 208 G HA2 -0.088 3.909 3.960 0.061 0.000 0.217 208 G HA3 -0.088 3.909 3.960 0.061 0.000 0.217 208 G C 1.656 176.601 174.900 0.076 0.000 1.150 208 G CA 0.873 46.069 45.100 0.160 0.000 0.776 208 G HN 0.535 nan 8.290 nan 0.000 0.542 209 A N -0.006 122.823 122.820 0.015 0.000 1.972 209 A HA -0.049 4.308 4.320 0.061 0.000 0.219 209 A C 2.547 180.104 177.584 -0.044 0.000 1.169 209 A CA 1.674 53.695 52.037 -0.027 0.000 0.635 209 A CB -0.915 18.041 19.000 -0.073 0.000 0.810 209 A HN 0.411 nan 8.150 nan 0.000 0.446 210 C N -0.708 118.549 119.300 -0.070 0.000 2.429 210 C HA -0.072 4.425 4.460 0.061 0.000 0.277 210 C C 2.619 177.620 174.990 0.019 0.000 1.262 210 C CA 1.053 60.037 59.018 -0.057 0.000 1.733 210 C CB -1.482 26.225 27.740 -0.056 0.000 2.010 210 C HN 0.632 nan 8.230 nan 0.000 0.483 211 L N 1.004 122.264 121.223 0.061 0.000 2.093 211 L HA -0.097 4.280 4.340 0.061 0.000 0.208 211 L C 2.864 179.757 176.870 0.039 0.000 1.085 211 L CA 1.469 56.345 54.840 0.060 0.000 0.755 211 L CB -0.791 41.309 42.059 0.069 0.000 0.904 211 L HN 0.308 nan 8.230 nan 0.000 0.435 212 A N 0.101 122.941 122.820 0.033 0.000 2.019 212 A HA -0.176 4.181 4.320 0.061 0.000 0.219 212 A C 2.294 179.891 177.584 0.021 0.000 1.164 212 A CA 2.008 54.061 52.037 0.027 0.000 0.644 212 A CB -0.779 18.235 19.000 0.024 0.000 0.805 212 A HN 0.518 nan 8.150 nan 0.000 0.449 213 T N -4.736 109.827 114.554 0.015 0.000 3.129 213 T HA 0.405 4.791 4.350 0.061 0.000 0.251 213 T C 1.265 175.978 174.700 0.022 0.000 1.117 213 T CA 1.047 63.156 62.100 0.015 0.000 1.034 213 T CB 0.093 68.964 68.868 0.006 0.000 0.968 213 T HN 1.669 nan 8.240 nan 0.000 0.526 214 G N 0.289 109.105 108.800 0.027 0.000 2.131 214 G HA2 0.195 4.192 3.960 0.061 0.000 0.223 214 G HA3 0.195 4.192 3.960 0.061 0.000 0.223 214 G C 0.908 175.828 174.900 0.034 0.000 0.990 214 G CA 0.128 45.246 45.100 0.031 0.000 0.671 214 G HN 1.750 nan 8.290 nan 0.000 0.521 215 G N -1.337 107.483 108.800 0.035 0.000 2.184 215 G HA2 -0.130 3.867 3.960 0.061 0.000 0.206 215 G HA3 -0.130 3.867 3.960 0.061 0.000 0.206 215 G C 0.215 175.140 174.900 0.042 0.000 0.995 215 G CA 0.096 45.221 45.100 0.040 0.000 0.651 215 G HN 1.238 nan 8.290 nan 0.000 0.511 216 I N 1.972 122.563 120.570 0.034 0.000 2.353 216 I HA 0.300 4.507 4.170 0.061 0.000 0.293 216 I C 0.666 176.809 176.117 0.043 0.000 0.992 216 I CA -1.090 60.238 61.300 0.047 0.000 1.268 216 I CB 1.085 39.109 38.000 0.039 0.000 1.387 216 I HN 0.085 nan 8.210 nan 0.000 0.478 217 H N 9.118 128.192 119.070 0.007 0.000 2.899 217 H HA 0.120 4.715 4.556 0.065 0.000 0.303 217 H C -1.698 173.628 175.328 -0.004 0.000 1.042 217 H CA -1.704 54.344 56.048 -0.000 0.000 1.479 217 H CB 1.540 31.297 29.762 -0.009 0.000 1.493 217 H HN 0.387 nan 8.280 nan 0.000 0.534 218 P HA -0.138 nan 4.420 nan 0.000 0.220 218 P C 1.181 178.573 177.300 0.154 0.000 1.148 218 P CA 0.908 64.033 63.100 0.041 0.000 0.803 218 P CB 0.378 32.038 31.700 -0.066 0.000 0.782 219 M N -0.698 119.144 119.600 0.405 0.000 2.476 219 M HA 0.050 4.567 4.480 0.061 0.000 0.262 219 M C 1.840 178.180 176.300 0.066 0.000 1.111 219 M CA 1.635 57.052 55.300 0.196 0.000 1.127 219 M CB -1.690 31.021 32.600 0.186 0.000 1.376 219 M HN 0.121 nan 8.290 nan 0.000 0.465 220 T N -4.410 110.180 114.554 0.060 0.000 2.954 220 T HA 0.402 4.789 4.350 0.061 0.000 0.252 220 T C 1.426 176.138 174.700 0.019 0.000 0.983 220 T CA 0.929 63.014 62.100 -0.025 0.000 0.941 220 T CB 0.452 69.240 68.868 -0.133 0.000 1.141 220 T HN 0.448 nan 8.240 nan 0.000 0.500 221 G N 1.437 110.280 108.800 0.070 0.000 2.157 221 G HA2 -0.239 3.758 3.960 0.061 0.000 0.248 221 G HA3 -0.239 3.758 3.960 0.061 0.000 0.248 221 G C -0.196 174.733 174.900 0.048 0.000 0.979 221 G CA 0.304 45.437 45.100 0.056 0.000 0.650 221 G HN 0.881 nan 8.290 nan 0.000 0.529 222 E N 0.308 120.538 120.200 0.050 0.000 2.283 222 E HA 0.428 4.815 4.350 0.061 0.000 0.278 222 E C 0.635 177.270 176.600 0.059 0.000 1.027 222 E CA -0.892 55.530 56.400 0.037 0.000 0.843 222 E CB 0.442 30.148 29.700 0.011 0.000 1.062 222 E HN 0.342 nan 8.360 nan 0.000 0.401 223 R N 4.968 125.493 120.500 0.042 0.000 2.288 223 R HA 0.033 4.410 4.340 0.061 0.000 0.330 223 R C 0.866 177.193 176.300 0.046 0.000 1.069 223 R CA -0.249 55.878 56.100 0.044 0.000 0.941 223 R CB 0.387 30.706 30.300 0.033 0.000 0.998 223 R HN 0.622 nan 8.270 nan 0.000 0.452 224 M N 3.922 123.558 119.600 0.059 0.000 2.357 224 M HA 0.141 4.658 4.480 0.061 0.000 0.266 224 M C 0.219 176.546 176.300 0.044 0.000 1.095 224 M CA 0.988 56.322 55.300 0.057 0.000 1.156 224 M CB -0.375 32.273 32.600 0.081 0.000 1.365 224 M HN 0.482 nan 8.290 nan 0.000 0.447 225 L N -0.933 120.317 121.223 0.045 0.000 2.376 225 L HA 0.467 4.844 4.340 0.061 0.000 0.258 225 L C -2.430 174.464 176.870 0.039 0.000 1.013 225 L CA -2.051 52.812 54.840 0.039 0.000 0.822 225 L CB 2.120 44.205 42.059 0.042 0.000 1.388 225 L HN -0.181 nan 8.230 nan 0.000 0.413 226 P HA 0.059 nan 4.420 nan 0.000 0.272 226 P C 0.361 177.693 177.300 0.053 0.000 1.223 226 P CA -0.251 62.879 63.100 0.049 0.000 0.784 226 P CB 0.933 32.673 31.700 0.067 0.000 0.923 227 S N 2.615 118.341 115.700 0.043 0.000 2.382 227 S HA -0.172 4.335 4.470 0.061 0.000 0.228 227 S C 1.759 176.389 174.600 0.049 0.000 1.027 227 S CA 1.344 59.568 58.200 0.040 0.000 0.991 227 S CB -1.365 61.852 63.200 0.028 0.000 0.823 227 S HN 0.530 nan 8.310 nan 0.000 0.469 228 I N 0.187 120.790 120.570 0.054 0.000 2.286 228 I HA -0.043 4.163 4.170 0.061 0.000 0.248 228 I C 2.228 178.464 176.117 0.199 0.000 1.115 228 I CA 0.940 62.277 61.300 0.060 0.000 1.392 228 I CB -0.906 37.076 38.000 -0.030 0.000 1.065 228 I HN 0.160 nan 8.210 nan 0.000 0.418 229 V N 1.972 122.015 119.914 0.215 0.000 2.307 229 V HA -0.192 3.964 4.120 0.061 0.000 0.245 229 V C 3.110 179.230 176.094 0.043 0.000 1.045 229 V CA 2.032 64.419 62.300 0.145 0.000 1.024 229 V CB -0.957 30.880 31.823 0.023 0.000 0.651 229 V HN 0.569 nan 8.190 nan 0.000 0.449 230 A N -0.115 122.733 122.820 0.045 0.000 1.972 230 A HA -0.247 4.110 4.320 0.061 0.000 0.219 230 A C 2.421 180.028 177.584 0.038 0.000 1.169 230 A CA 1.970 54.027 52.037 0.033 0.000 0.635 230 A CB -0.571 18.453 19.000 0.040 0.000 0.810 230 A HN 0.466 nan 8.150 nan 0.000 0.446 231 R N -0.529 120.003 120.500 0.053 0.000 2.075 231 R HA -0.172 4.205 4.340 0.061 0.000 0.232 231 R C 2.380 178.720 176.300 0.066 0.000 1.126 231 R CA 1.756 57.887 56.100 0.051 0.000 0.963 231 R CB -0.237 30.089 30.300 0.042 0.000 0.858 231 R HN 0.423 nan 8.270 nan 0.000 0.435 232 R N 0.469 121.028 120.500 0.099 0.000 2.081 232 R HA -0.065 4.312 4.340 0.061 0.000 0.235 232 R C 2.006 178.364 176.300 0.097 0.000 1.131 232 R CA 1.793 57.966 56.100 0.122 0.000 0.960 232 R CB -0.857 29.563 30.300 0.200 0.000 0.856 232 R HN 0.127 nan 8.270 nan 0.000 0.436 233 V N -0.025 119.910 119.914 0.036 0.000 2.295 233 V HA -0.213 3.944 4.120 0.061 0.000 0.246 233 V C 2.310 178.434 176.094 0.051 0.000 1.049 233 V CA 1.866 64.209 62.300 0.072 0.000 1.024 233 V CB -0.386 31.434 31.823 -0.005 0.000 0.648 233 V HN 0.228 nan 8.190 nan 0.000 0.447 234 V N -0.516 119.416 119.914 0.029 0.000 2.515 234 V HA -0.202 3.954 4.120 0.061 0.000 0.250 234 V C 2.528 178.641 176.094 0.031 0.000 1.058 234 V CA 1.980 64.291 62.300 0.019 0.000 1.064 234 V CB -0.580 31.258 31.823 0.025 0.000 0.675 234 V HN 0.520 nan 8.190 nan 0.000 0.461 235 S N 0.201 115.930 115.700 0.049 0.000 2.353 235 S HA -0.175 4.332 4.470 0.061 0.000 0.222 235 S C 1.995 176.620 174.600 0.043 0.000 1.035 235 S CA 1.706 59.937 58.200 0.051 0.000 1.025 235 S CB -0.232 63.009 63.200 0.068 0.000 0.902 235 S HN 0.406 nan 8.310 nan 0.000 0.440 236 V N 1.685 121.636 119.914 0.062 0.000 2.667 236 V HA -0.092 4.065 4.120 0.061 0.000 0.252 236 V C 2.124 178.189 176.094 -0.049 0.000 1.065 236 V CA 1.275 63.587 62.300 0.020 0.000 1.083 236 V CB -0.625 31.236 31.823 0.062 0.000 0.692 236 V HN 0.452 nan 8.190 nan 0.000 0.468 237 M N -0.257 119.319 119.600 -0.040 0.000 2.086 237 M HA -0.174 4.343 4.480 0.061 0.000 0.261 237 M C 2.310 178.565 176.300 -0.075 0.000 1.067 237 M CA 2.186 57.434 55.300 -0.087 0.000 1.116 237 M CB -0.637 31.924 32.600 -0.065 0.000 1.348 237 M HN 0.371 nan 8.290 nan 0.000 0.407 238 T N 0.120 114.665 114.554 -0.013 0.000 2.708 238 T HA -0.116 4.271 4.350 0.061 0.000 0.266 238 T C 1.897 176.604 174.700 0.013 0.000 1.037 238 T CA 1.902 64.019 62.100 0.028 0.000 1.146 238 T CB -0.400 68.499 68.868 0.052 0.000 0.865 238 T HN 0.552 nan 8.240 nan 0.000 0.435 239 S N 0.546 116.243 115.700 -0.006 0.000 2.461 239 S HA 0.066 4.573 4.470 0.061 0.000 0.228 239 S C 1.824 176.389 174.600 -0.057 0.000 1.005 239 S CA 0.860 59.053 58.200 -0.011 0.000 0.942 239 S CB -0.043 63.156 63.200 -0.002 0.000 0.776 239 S HN 0.320 nan 8.310 nan 0.000 0.514 240 S N -0.340 115.288 115.700 -0.119 0.000 2.679 240 S HA 0.367 4.874 4.470 0.061 0.000 0.258 240 S C 1.739 176.107 174.600 -0.388 0.000 1.068 240 S CA -0.016 58.060 58.200 -0.207 0.000 1.115 240 S CB 0.197 63.286 63.200 -0.185 0.000 1.078 240 S HN 0.599 nan 8.310 nan 0.000 0.603 241 G N 2.235 110.831 108.800 -0.340 0.000 2.469 241 G HA2 -0.184 3.813 3.960 0.061 0.000 0.219 241 G HA3 -0.184 3.813 3.960 0.061 0.000 0.219 241 G C 0.977 175.503 174.900 -0.624 0.000 1.150 241 G CA 0.930 45.765 45.100 -0.443 0.000 0.763 241 G HN 0.369 nan 8.290 nan 0.000 0.561 242 M N 0.424 119.724 119.600 -0.500 0.000 2.637 242 M HA 0.332 4.848 4.480 0.061 0.000 0.286 242 M C 0.181 176.440 176.300 -0.067 0.000 1.246 242 M CA -1.337 53.752 55.300 -0.352 0.000 0.978 242 M CB -1.381 30.952 32.600 -0.444 0.000 1.417 242 M HN 0.364 nan 8.290 nan 0.000 0.487 243 Y N -0.433 119.805 120.300 -0.104 0.000 2.854 243 Y HA -0.431 4.160 4.550 0.067 0.000 0.466 243 Y C 1.385 177.264 175.900 -0.035 0.000 1.170 243 Y CA 1.550 59.612 58.100 -0.062 0.000 2.593 243 Y CB -1.404 37.022 38.460 -0.057 0.000 1.203 243 Y HN 0.239 nan 8.280 nan 0.000 0.629 244 D N 0.347 120.859 120.400 0.187 0.000 2.378 244 D HA 0.148 4.825 4.640 0.061 0.000 0.227 244 D C 1.447 177.801 176.300 0.090 0.000 1.012 244 D CA 1.092 55.150 54.000 0.097 0.000 0.905 244 D CB -0.285 40.556 40.800 0.068 0.000 0.895 244 D HN 0.514 nan 8.370 nan 0.000 0.532 245 A N 0.128 123.015 122.820 0.111 0.000 2.308 245 A HA 0.413 4.770 4.320 0.061 0.000 0.217 245 A C 2.113 179.788 177.584 0.151 0.000 1.216 245 A CA 0.613 52.724 52.037 0.124 0.000 0.864 245 A CB 0.122 19.202 19.000 0.134 0.000 0.902 245 A HN 0.126 nan 8.150 nan 0.000 0.499 246 A N 0.225 123.105 122.820 0.100 0.000 1.917 246 A HA 0.025 4.382 4.320 0.061 0.000 0.219 246 A C 2.315 179.998 177.584 0.164 0.000 1.182 246 A CA 2.066 54.167 52.037 0.106 0.000 0.633 246 A CB -1.252 17.762 19.000 0.024 0.000 0.819 246 A HN 0.700 nan 8.150 nan 0.000 0.448 247 G N -1.069 107.802 108.800 0.118 0.000 2.459 247 G HA2 -0.310 3.686 3.960 0.061 0.000 0.217 247 G HA3 -0.310 3.686 3.960 0.061 0.000 0.217 247 G C 1.640 176.616 174.900 0.127 0.000 1.183 247 G CA 1.137 46.300 45.100 0.106 0.000 0.776 247 G HN 0.521 nan 8.290 nan 0.000 0.552 248 Q N -0.360 119.520 119.800 0.134 0.000 2.135 248 Q HA -0.154 4.222 4.340 0.061 0.000 0.204 248 Q C 2.210 178.305 176.000 0.159 0.000 0.981 248 Q CA 1.420 57.299 55.803 0.127 0.000 0.856 248 Q CB -0.515 28.297 28.738 0.123 0.000 0.902 248 Q HN 0.723 nan 8.270 nan 0.000 0.425 249 W N 1.055 122.374 121.300 0.032 0.000 2.381 249 W HA -0.172 4.516 4.660 0.046 0.000 0.301 249 W C 1.847 178.374 176.519 0.013 0.000 1.205 249 W CA 0.849 58.208 57.345 0.023 0.000 1.285 249 W CB -0.511 28.958 29.460 0.015 0.000 1.133 249 W HN 0.219 nan 8.180 nan 0.000 0.521 250 L N 1.198 122.544 121.223 0.206 0.000 2.017 250 L HA -0.212 4.165 4.340 0.061 0.000 0.208 250 L C 2.599 179.514 176.870 0.075 0.000 1.073 250 L CA 2.156 57.057 54.840 0.103 0.000 0.745 250 L CB -0.987 41.154 42.059 0.137 0.000 0.894 250 L HN -0.028 nan 8.230 nan 0.000 0.432 251 A N -0.320 122.566 122.820 0.109 0.000 1.845 251 A HA -0.236 4.121 4.320 0.061 0.000 0.215 251 A C 1.812 179.483 177.584 0.144 0.000 1.195 251 A CA 1.994 54.114 52.037 0.138 0.000 0.616 251 A CB -0.627 18.417 19.000 0.073 0.000 0.832 251 A HN 0.497 nan 8.150 nan 0.000 0.443 252 D N -1.227 119.180 120.400 0.011 0.000 2.289 252 D HA 0.058 4.735 4.640 0.061 0.000 0.207 252 D C 1.732 177.932 176.300 -0.168 0.000 0.966 252 D CA 1.062 55.031 54.000 -0.052 0.000 0.868 252 D CB 0.345 41.106 40.800 -0.064 0.000 0.943 252 D HN 0.274 nan 8.370 nan 0.000 0.514 253 V N -0.965 118.713 119.914 -0.393 0.000 2.996 253 V HA 0.254 4.410 4.120 0.061 0.000 0.235 253 V C 1.671 177.406 176.094 -0.600 0.000 1.205 253 V CA 0.699 62.631 62.300 -0.615 0.000 1.225 253 V CB 0.189 31.167 31.823 -1.408 0.000 0.995 253 V HN 0.216 nan 8.190 nan 0.000 0.484 254 G N 1.231 109.601 108.800 -0.717 0.000 2.155 254 G HA2 -0.266 3.731 3.960 0.061 0.000 0.257 254 G HA3 -0.266 3.731 3.960 0.061 0.000 0.257 254 G C 0.053 174.650 174.900 -0.505 0.000 0.983 254 G CA 0.579 45.042 45.100 -1.061 0.000 0.676 254 G HN 0.496 nan 8.290 nan 0.000 0.528 255 I N 1.184 121.609 120.570 -0.241 0.000 2.382 255 I HA 0.285 4.491 4.170 0.061 0.000 0.286 255 I C -2.284 173.995 176.117 0.269 0.000 1.002 255 I CA -2.503 58.807 61.300 0.017 0.000 1.135 255 I CB 2.107 40.142 38.000 0.058 0.000 1.288 255 I HN -0.185 nan 8.210 nan 0.000 0.448 256 P HA 0.198 nan 4.420 nan 0.000 0.267 256 P C -0.676 176.710 177.300 0.144 0.000 1.209 256 P CA 0.154 63.347 63.100 0.154 0.000 0.763 256 P CB 0.821 32.563 31.700 0.070 0.000 0.816 257 A N 2.766 125.630 122.820 0.073 0.000 2.602 257 A HA 0.833 5.189 4.320 0.061 0.000 0.290 257 A C -1.338 176.150 177.584 -0.160 0.000 1.114 257 A CA -0.537 51.502 52.037 0.004 0.000 0.683 257 A CB 1.619 20.700 19.000 0.135 0.000 1.281 257 A HN 0.325 nan 8.150 nan 0.000 0.416 258 K N -0.016 120.319 120.400 -0.108 0.000 2.550 258 K HA 0.605 4.962 4.320 0.061 0.000 0.252 258 K C -0.795 175.782 176.600 -0.039 0.000 0.943 258 K CA 0.148 56.359 56.287 -0.128 0.000 0.806 258 K CB 1.967 34.401 32.500 -0.111 0.000 1.289 258 K HN 1.021 nan 8.250 nan 0.000 0.435 259 S N 1.902 117.579 115.700 -0.038 0.000 2.654 259 S HA 0.868 5.375 4.470 0.061 0.000 0.283 259 S C -0.303 174.343 174.600 0.076 0.000 1.180 259 S CA -0.143 58.073 58.200 0.027 0.000 1.021 259 S CB 0.989 64.192 63.200 0.005 0.000 1.018 259 S HN 0.724 nan 8.310 nan 0.000 0.532 260 G N 0.386 109.246 108.800 0.099 0.000 2.524 260 G HA2 0.479 4.476 3.960 0.061 0.000 0.310 260 G HA3 0.479 4.476 3.960 0.061 0.000 0.310 260 G C 0.665 175.631 174.900 0.112 0.000 1.279 260 G CA -0.303 44.872 45.100 0.126 0.000 0.974 260 G HN 1.310 nan 8.290 nan 0.000 0.484 261 V N -0.986 119.004 119.914 0.126 0.000 3.383 261 V HA 0.158 4.315 4.120 0.061 0.000 0.272 261 V C 2.076 178.244 176.094 0.122 0.000 1.181 261 V CA 1.956 64.332 62.300 0.128 0.000 1.171 261 V CB -0.427 31.509 31.823 0.188 0.000 0.800 261 V HN 0.824 nan 8.190 nan 0.000 0.515 262 A N 0.074 122.976 122.820 0.137 0.000 2.218 262 A HA 0.532 4.889 4.320 0.061 0.000 0.209 262 A C 2.017 179.680 177.584 0.132 0.000 1.168 262 A CA 0.954 53.083 52.037 0.154 0.000 0.804 262 A CB -0.323 18.820 19.000 0.238 0.000 0.834 262 A HN 1.606 nan 8.150 nan 0.000 0.482 263 G N -2.264 106.568 108.800 0.052 0.000 2.192 263 G HA2 0.043 4.040 3.960 0.061 0.000 0.193 263 G HA3 0.043 4.040 3.960 0.061 0.000 0.193 263 G C 0.549 175.417 174.900 -0.053 0.000 0.999 263 G CA -0.029 45.064 45.100 -0.011 0.000 0.659 263 G HN 1.284 nan 8.290 nan 0.000 0.503 264 G N -0.479 108.229 108.800 -0.152 0.000 2.377 264 G HA2 0.661 4.657 3.960 0.061 0.000 0.299 264 G HA3 0.661 4.657 3.960 0.061 0.000 0.299 264 G C -0.515 174.446 174.900 0.103 0.000 1.150 264 G CA -0.110 44.925 45.100 -0.108 0.000 0.847 264 G HN 0.959 nan 8.290 nan 0.000 0.501 265 V N 3.630 123.631 119.914 0.145 0.000 2.531 265 V HA 0.399 4.556 4.120 0.061 0.000 0.301 265 V C -0.182 176.016 176.094 0.174 0.000 1.034 265 V CA -0.925 61.458 62.300 0.140 0.000 0.865 265 V CB 1.656 33.560 31.823 0.134 0.000 0.995 265 V HN 0.694 nan 8.190 nan 0.000 0.424 266 L N 4.288 125.602 121.223 0.151 0.000 2.309 266 L HA 0.922 5.298 4.340 0.061 0.000 0.282 266 L C 0.147 177.095 176.870 0.129 0.000 1.036 266 L CA 0.141 55.079 54.840 0.164 0.000 0.806 266 L CB 1.471 43.636 42.059 0.176 0.000 1.220 266 L HN 0.802 nan 8.230 nan 0.000 0.429 267 G N 3.120 112.005 108.800 0.142 0.000 2.571 267 G HA2 0.746 4.743 3.960 0.061 0.000 0.304 267 G HA3 0.746 4.743 3.960 0.061 0.000 0.304 267 G C -1.674 173.292 174.900 0.109 0.000 1.314 267 G CA -0.358 44.824 45.100 0.136 0.000 0.975 267 G HN 0.891 nan 8.290 nan 0.000 0.485 268 A N 1.432 124.306 122.820 0.089 0.000 2.530 268 A HA 0.582 4.939 4.320 0.061 0.000 0.279 268 A C -1.452 176.167 177.584 0.058 0.000 1.109 268 A CA -0.465 51.613 52.037 0.068 0.000 0.763 268 A CB 1.310 20.341 19.000 0.052 0.000 1.257 268 A HN 1.148 nan 8.150 nan 0.000 0.424 269 L N 4.289 125.543 121.223 0.052 0.000 2.277 269 L HA 0.584 4.961 4.340 0.061 0.000 0.284 269 L C -2.581 174.310 176.870 0.035 0.000 1.028 269 L CA -1.844 53.020 54.840 0.041 0.000 0.835 269 L CB 1.079 43.161 42.059 0.038 0.000 1.215 269 L HN 0.326 nan 8.230 nan 0.000 0.425 270 P HA 0.134 nan 4.420 nan 0.000 0.261 270 P C 0.785 178.102 177.300 0.028 0.000 1.173 270 P CA 1.264 64.382 63.100 0.031 0.000 0.760 270 P CB 0.562 32.282 31.700 0.033 0.000 0.783 271 G N 2.920 111.735 108.800 0.024 0.000 2.220 271 G HA2 -0.350 3.646 3.960 0.061 0.000 0.269 271 G HA3 -0.350 3.646 3.960 0.061 0.000 0.269 271 G C 1.091 175.999 174.900 0.014 0.000 0.977 271 G CA 0.738 45.850 45.100 0.020 0.000 0.634 271 G HN 0.502 nan 8.290 nan 0.000 0.539 272 R N -1.349 119.160 120.500 0.014 0.000 2.342 272 R HA 0.713 5.090 4.340 0.061 0.000 0.179 272 R C 0.547 176.848 176.300 0.002 0.000 0.989 272 R CA 0.913 57.017 56.100 0.006 0.000 1.125 272 R CB 0.419 30.723 30.300 0.007 0.000 1.211 272 R HN 0.837 nan 8.270 nan 0.000 0.568 273 V N -0.794 119.129 119.914 0.015 0.000 3.204 273 V HA 0.766 4.923 4.120 0.061 0.000 0.298 273 V C -1.553 174.562 176.094 0.035 0.000 1.328 273 V CA -0.815 61.496 62.300 0.018 0.000 1.035 273 V CB 2.131 33.969 31.823 0.025 0.000 1.095 273 V HN 0.345 nan 8.190 nan 0.000 0.442 274 G N 3.871 112.689 108.800 0.031 0.000 2.372 274 G HA2 0.706 4.703 3.960 0.061 0.000 0.323 274 G HA3 0.706 4.703 3.960 0.061 0.000 0.323 274 G C -1.143 173.799 174.900 0.071 0.000 1.152 274 G CA -0.503 44.626 45.100 0.048 0.000 0.906 274 G HN 0.705 nan 8.290 nan 0.000 0.460 275 I N 1.572 122.203 120.570 0.102 0.000 2.433 275 I HA 0.591 4.798 4.170 0.061 0.000 0.292 275 I C 0.476 176.680 176.117 0.144 0.000 1.001 275 I CA -0.782 60.593 61.300 0.125 0.000 1.119 275 I CB 2.493 40.580 38.000 0.145 0.000 1.289 275 I HN 0.559 nan 8.210 nan 0.000 0.438 276 G N 5.126 114.014 108.800 0.148 0.000 2.617 276 G HA2 0.712 4.709 3.960 0.061 0.000 0.306 276 G HA3 0.712 4.709 3.960 0.061 0.000 0.306 276 G C -1.372 173.640 174.900 0.188 0.000 1.360 276 G CA -0.390 44.817 45.100 0.179 0.000 0.983 276 G HN 0.351 nan 8.290 nan 0.000 0.496 277 V N 1.608 121.653 119.914 0.220 0.000 2.971 277 V HA 0.720 4.877 4.120 0.061 0.000 0.309 277 V C -1.504 174.745 176.094 0.257 0.000 1.130 277 V CA -0.856 61.573 62.300 0.215 0.000 0.964 277 V CB 2.074 34.024 31.823 0.211 0.000 1.029 277 V HN 0.773 nan 8.190 nan 0.000 0.427 278 F N 2.512 122.493 119.950 0.053 0.000 2.561 278 F HA 0.820 5.383 4.527 0.059 0.000 0.313 278 F C -0.415 175.443 175.800 0.098 0.000 1.126 278 F CA -0.533 57.405 58.000 -0.102 0.000 0.918 278 F CB 2.103 41.009 39.000 -0.156 0.000 1.199 278 F HN 0.482 nan 8.300 nan 0.000 0.444 279 S N 7.529 122.882 115.700 -0.580 0.000 2.333 279 S HA 0.328 4.834 4.470 0.061 0.000 0.250 279 S C -2.476 171.825 174.600 -0.499 0.000 0.959 279 S CA -0.740 57.109 58.200 -0.585 0.000 1.037 279 S CB 1.161 64.190 63.200 -0.284 0.000 1.215 279 S HN 0.392 nan 8.310 nan 0.000 0.410 280 P HA -0.149 nan 4.420 nan 0.000 0.216 280 P C -0.094 177.122 177.300 -0.140 0.000 1.167 280 P CA 1.311 64.265 63.100 -0.244 0.000 0.914 280 P CB 0.035 31.620 31.700 -0.192 0.000 0.793 281 R N 0.110 120.516 120.500 -0.157 0.000 2.522 281 R HA 0.153 4.529 4.340 0.061 0.000 0.284 281 R C 0.142 176.391 176.300 -0.084 0.000 1.032 281 R CA 0.076 56.111 56.100 -0.107 0.000 1.049 281 R CB -0.281 29.948 30.300 -0.117 0.000 0.956 281 R HN 0.188 nan 8.270 nan 0.000 0.422 282 L N 2.411 123.606 121.223 -0.047 0.000 2.344 282 L HA 0.305 4.682 4.340 0.061 0.000 0.272 282 L C 0.352 177.206 176.870 -0.026 0.000 1.035 282 L CA -1.065 53.758 54.840 -0.027 0.000 0.807 282 L CB 1.276 43.333 42.059 -0.003 0.000 1.237 282 L HN 0.656 nan 8.230 nan 0.000 0.442 283 D N -0.085 120.304 120.400 -0.018 0.000 2.469 283 D HA -0.005 4.671 4.640 0.061 0.000 0.278 283 D C 0.919 177.211 176.300 -0.012 0.000 1.231 283 D CA -0.504 53.488 54.000 -0.014 0.000 1.075 283 D CB 0.223 41.023 40.800 -0.001 0.000 1.121 283 D HN 0.625 nan 8.370 nan 0.000 0.571 284 E N -0.247 119.947 120.200 -0.010 0.000 2.333 284 E HA -0.163 4.224 4.350 0.061 0.000 0.198 284 E C 1.449 178.035 176.600 -0.023 0.000 1.007 284 E CA 1.328 57.720 56.400 -0.013 0.000 0.845 284 E CB -0.465 29.229 29.700 -0.010 0.000 0.766 284 E HN 0.405 nan 8.360 nan 0.000 0.507 285 V N -3.719 116.179 119.914 -0.025 0.000 3.376 285 V HA 0.567 4.723 4.120 0.061 0.000 0.313 285 V C 1.211 177.264 176.094 -0.069 0.000 1.393 285 V CA 0.165 62.433 62.300 -0.054 0.000 1.125 285 V CB -0.021 31.772 31.823 -0.049 0.000 1.037 285 V HN 0.279 nan 8.190 nan 0.000 0.440 286 G N 0.737 109.515 108.800 -0.037 0.000 2.176 286 G HA2 -0.239 3.758 3.960 0.061 0.000 0.253 286 G HA3 -0.239 3.758 3.960 0.061 0.000 0.253 286 G C -0.051 174.848 174.900 -0.002 0.000 0.979 286 G CA 0.213 45.298 45.100 -0.024 0.000 0.641 286 G HN 0.597 nan 8.290 nan 0.000 0.530 287 N N 0.455 119.154 118.700 -0.002 0.000 2.492 287 N HA 0.480 5.257 4.740 0.061 0.000 0.289 287 N C 0.265 175.777 175.510 0.004 0.000 1.133 287 N CA 0.244 53.299 53.050 0.008 0.000 0.961 287 N CB 1.518 40.004 38.487 -0.001 0.000 1.186 287 N HN 0.207 nan 8.380 nan 0.000 0.493 288 S N 0.877 116.581 115.700 0.006 0.000 2.571 288 S HA 0.111 4.618 4.470 0.061 0.000 0.297 288 S C 1.402 175.995 174.600 -0.012 0.000 1.234 288 S CA -0.260 57.930 58.200 -0.016 0.000 1.120 288 S CB -0.071 63.124 63.200 -0.008 0.000 0.923 288 S HN 0.562 nan 8.310 nan 0.000 0.504 289 A N 6.656 129.450 122.820 -0.045 0.000 1.859 289 A HA -0.176 4.181 4.320 0.061 0.000 0.217 289 A C 2.250 179.803 177.584 -0.051 0.000 1.198 289 A CA 1.861 53.871 52.037 -0.044 0.000 0.629 289 A CB -0.538 18.417 19.000 -0.075 0.000 0.830 289 A HN 0.918 nan 8.150 nan 0.000 0.446 290 R N -1.071 119.345 120.500 -0.140 0.000 2.119 290 R HA 0.020 4.396 4.340 0.061 0.000 0.222 290 R C 2.403 178.730 176.300 0.046 0.000 1.088 290 R CA 0.844 56.835 56.100 -0.181 0.000 0.984 290 R CB -0.574 29.335 30.300 -0.651 0.000 0.884 290 R HN 0.539 nan 8.270 nan 0.000 0.447 291 G N 0.511 109.358 108.800 0.077 0.000 2.459 291 G HA2 -0.241 3.756 3.960 0.061 0.000 0.217 291 G HA3 -0.241 3.756 3.960 0.061 0.000 0.217 291 G C 1.428 176.450 174.900 0.204 0.000 1.183 291 G CA 0.838 46.043 45.100 0.176 0.000 0.776 291 G HN 0.135 nan 8.290 nan 0.000 0.552 292 V N 0.558 120.582 119.914 0.183 0.000 2.427 292 V HA -0.092 4.065 4.120 0.061 0.000 0.248 292 V C 2.655 178.918 176.094 0.281 0.000 1.051 292 V CA 1.518 64.003 62.300 0.309 0.000 1.048 292 V CB -0.251 31.727 31.823 0.258 0.000 0.666 292 V HN 0.344 nan 8.190 nan 0.000 0.456 293 L N 0.917 122.239 121.223 0.165 0.000 2.093 293 L HA 0.029 4.406 4.340 0.061 0.000 0.208 293 L C 2.389 179.333 176.870 0.124 0.000 1.085 293 L CA 2.251 57.158 54.840 0.111 0.000 0.755 293 L CB -1.110 40.981 42.059 0.053 0.000 0.904 293 L HN 0.220 nan 8.230 nan 0.000 0.435 294 A N -1.512 121.417 122.820 0.181 0.000 1.930 294 A HA -0.198 4.159 4.320 0.061 0.000 0.217 294 A C 2.393 180.077 177.584 0.167 0.000 1.175 294 A CA 1.626 53.785 52.037 0.203 0.000 0.627 294 A CB -1.332 17.841 19.000 0.287 0.000 0.815 294 A HN 0.590 nan 8.150 nan 0.000 0.443 295 C N -1.279 118.134 119.300 0.189 0.000 2.446 295 C HA -0.017 4.480 4.460 0.061 0.000 0.277 295 C C 2.778 177.779 174.990 0.019 0.000 1.275 295 C CA 1.101 60.216 59.018 0.163 0.000 1.727 295 C CB -1.181 26.753 27.740 0.322 0.000 2.010 295 C HN 0.724 nan 8.230 nan 0.000 0.486 296 R N 0.579 121.063 120.500 -0.028 0.000 2.096 296 R HA -0.106 4.270 4.340 0.061 0.000 0.235 296 R C 2.390 178.663 176.300 -0.045 0.000 1.127 296 R CA 1.296 57.324 56.100 -0.120 0.000 0.968 296 R CB -0.157 30.088 30.300 -0.091 0.000 0.861 296 R HN 0.378 nan 8.270 nan 0.000 0.440 297 R N 0.650 121.158 120.500 0.015 0.000 2.066 297 R HA -0.072 4.304 4.340 0.061 0.000 0.232 297 R C 2.365 178.674 176.300 0.015 0.000 1.131 297 R CA 1.144 57.260 56.100 0.026 0.000 0.955 297 R CB -0.895 29.440 30.300 0.059 0.000 0.851 297 R HN 0.317 nan 8.270 nan 0.000 0.432 298 L N 0.435 121.686 121.223 0.048 0.000 2.042 298 L HA -0.205 4.172 4.340 0.061 0.000 0.210 298 L C 2.674 179.555 176.870 0.017 0.000 1.076 298 L CA 1.614 56.466 54.840 0.021 0.000 0.749 298 L CB -0.605 41.550 42.059 0.161 0.000 0.893 298 L HN 0.224 nan 8.230 nan 0.000 0.432 299 S N -0.068 115.639 115.700 0.013 0.000 2.353 299 S HA -0.236 4.271 4.470 0.061 0.000 0.222 299 S C 1.840 176.449 174.600 0.015 0.000 1.035 299 S CA 1.859 60.062 58.200 0.005 0.000 1.025 299 S CB -0.160 62.992 63.200 -0.079 0.000 0.902 299 S HN 0.490 nan 8.310 nan 0.000 0.440 300 E N 0.435 120.626 120.200 -0.016 0.000 2.051 300 E HA -0.139 4.248 4.350 0.061 0.000 0.192 300 E C 1.875 178.459 176.600 -0.027 0.000 0.991 300 E CA 1.489 57.881 56.400 -0.013 0.000 0.799 300 E CB -0.319 29.369 29.700 -0.020 0.000 0.748 300 E HN 0.545 nan 8.360 nan 0.000 0.449 301 D N 0.191 120.539 120.400 -0.087 0.000 2.117 301 D HA -0.099 4.578 4.640 0.061 0.000 0.198 301 D C 1.373 177.562 176.300 -0.185 0.000 0.982 301 D CA 1.009 54.904 54.000 -0.176 0.000 0.828 301 D CB -0.215 40.422 40.800 -0.272 0.000 0.967 301 D HN 0.166 nan 8.370 nan 0.000 0.464 302 F N 0.096 119.976 119.950 -0.116 0.000 2.765 302 F HA 0.173 4.734 4.527 0.056 0.000 0.302 302 F C 0.317 176.082 175.800 -0.058 0.000 1.111 302 F CA -0.578 57.344 58.000 -0.130 0.000 1.359 302 F CB 0.379 39.279 39.000 -0.168 0.000 1.097 302 F HN -0.365 nan 8.300 nan 0.000 0.577 303 R N 1.458 122.034 120.500 0.126 0.000 3.264 303 R HA -0.174 4.203 4.340 0.061 0.000 0.251 303 R C -0.958 175.406 176.300 0.107 0.000 0.971 303 R CA 0.365 56.519 56.100 0.089 0.000 0.658 303 R CB -2.560 27.778 30.300 0.064 0.000 1.095 303 R HN 0.369 nan 8.270 nan 0.000 0.443 304 L N 0.813 122.111 121.223 0.125 0.000 2.295 304 L HA 0.505 4.882 4.340 0.061 0.000 0.285 304 L C 0.544 177.493 176.870 0.132 0.000 1.035 304 L CA -0.438 54.468 54.840 0.111 0.000 0.806 304 L CB 1.522 43.645 42.059 0.107 0.000 1.214 304 L HN 0.185 nan 8.230 nan 0.000 0.426 305 H N 2.766 121.844 119.070 0.014 0.000 3.121 305 H HA 0.079 4.652 4.556 0.027 0.000 0.337 305 H C -0.152 175.183 175.328 0.011 0.000 1.198 305 H CA -0.653 55.395 56.048 0.000 0.000 1.274 305 H CB 1.929 31.683 29.762 -0.013 0.000 1.954 305 H HN 0.505 nan 8.280 nan 0.000 0.531 306 L N 3.421 124.664 121.223 0.034 0.000 2.189 306 L HA -0.089 4.288 4.340 0.061 0.000 0.214 306 L C 1.530 178.524 176.870 0.207 0.000 1.097 306 L CA 1.649 56.552 54.840 0.104 0.000 0.764 306 L CB -0.262 41.814 42.059 0.028 0.000 0.900 306 L HN 0.574 nan 8.230 nan 0.000 0.436 307 M N -0.540 119.301 119.600 0.402 0.000 2.568 307 M HA 0.125 4.641 4.480 0.061 0.000 0.226 307 M C -0.125 176.217 176.300 0.070 0.000 1.148 307 M CA -0.186 55.208 55.300 0.156 0.000 1.007 307 M CB -1.244 31.375 32.600 0.032 0.000 1.651 307 M HN 0.078 nan 8.290 nan 0.000 0.488 308 D N 0.840 121.298 120.400 0.097 0.000 2.414 308 D HA 0.190 4.867 4.640 0.061 0.000 0.242 308 D C 1.195 177.519 176.300 0.040 0.000 1.129 308 D CA 0.347 54.380 54.000 0.054 0.000 0.885 308 D CB 0.989 41.828 40.800 0.065 0.000 1.198 308 D HN 0.278 nan 8.370 nan 0.000 0.437 309 G N 1.100 109.915 108.800 0.025 0.000 3.474 309 G HA2 -0.081 3.916 3.960 0.061 0.000 0.269 309 G HA3 -0.081 3.916 3.960 0.061 0.000 0.269 309 G C 0.362 175.275 174.900 0.023 0.000 1.339 309 G CA -0.287 44.827 45.100 0.024 0.000 1.258 309 G HN 0.335 nan 8.290 nan 0.000 0.560 310 D N 1.307 121.723 120.400 0.027 0.000 2.545 310 D HA 0.182 4.859 4.640 0.061 0.000 0.227 310 D C -0.135 176.179 176.300 0.024 0.000 1.150 310 D CA 0.305 54.318 54.000 0.022 0.000 1.046 310 D CB 0.060 40.874 40.800 0.023 0.000 1.098 310 D HN 0.084 nan 8.370 nan 0.000 0.502 311 S N 1.729 117.442 115.700 0.022 0.000 2.566 311 S HA 0.202 4.708 4.470 0.061 0.000 0.298 311 S C 0.990 175.599 174.600 0.015 0.000 1.083 311 S CA -0.768 57.447 58.200 0.024 0.000 0.978 311 S CB 2.289 65.509 63.200 0.034 0.000 1.073 311 S HN 0.277 nan 8.310 nan 0.000 0.491 312 L N 3.241 124.473 121.223 0.014 0.000 1.989 312 L HA 0.078 4.455 4.340 0.061 0.000 0.211 312 L C 1.539 178.406 176.870 -0.005 0.000 1.071 312 L CA 2.746 57.589 54.840 0.006 0.000 0.749 312 L CB -1.524 40.538 42.059 0.005 0.000 0.890 312 L HN 1.094 nan 8.230 nan 0.000 0.431 313 G N -1.340 107.455 108.800 -0.008 0.000 2.614 313 G HA2 -0.418 3.579 3.960 0.061 0.000 0.303 313 G HA3 -0.418 3.579 3.960 0.061 0.000 0.303 313 G C 1.028 175.905 174.900 -0.038 0.000 1.270 313 G CA 0.499 45.585 45.100 -0.023 0.000 0.988 313 G HN 0.887 nan 8.290 nan 0.000 0.551 314 G N -1.345 107.429 108.800 -0.044 0.000 2.498 314 G HA2 0.106 4.103 3.960 0.061 0.000 0.219 314 G HA3 0.106 4.103 3.960 0.061 0.000 0.219 314 G C 1.629 176.505 174.900 -0.040 0.000 1.119 314 G CA 2.035 47.103 45.100 -0.053 0.000 0.766 314 G HN 1.103 nan 8.290 nan 0.000 0.552 315 T N 1.288 115.826 114.554 -0.027 0.000 3.098 315 T HA 0.143 4.530 4.350 0.061 0.000 0.266 315 T C 2.575 177.277 174.700 0.004 0.000 1.145 315 T CA 0.799 62.894 62.100 -0.007 0.000 1.092 315 T CB -0.077 68.790 68.868 -0.001 0.000 0.908 315 T HN 0.386 nan 8.240 nan 0.000 0.526 316 A N 0.934 123.747 122.820 -0.010 0.000 2.019 316 A HA 0.076 4.433 4.320 0.061 0.000 0.219 316 A C 1.283 178.865 177.584 -0.003 0.000 1.164 316 A CA 0.645 52.676 52.037 -0.010 0.000 0.644 316 A CB -0.208 18.773 19.000 -0.032 0.000 0.805 316 A HN 0.371 nan 8.150 nan 0.000 0.449 317 V N 1.065 120.977 119.914 -0.003 0.000 2.304 317 V HA 0.151 4.308 4.120 0.061 0.000 0.262 317 V C 1.457 177.582 176.094 0.052 0.000 1.061 317 V CA -0.225 62.077 62.300 0.003 0.000 0.872 317 V CB 0.450 32.271 31.823 -0.003 0.000 1.077 317 V HN 0.615 nan 8.190 nan 0.000 0.480 318 R N 4.021 124.570 120.500 0.081 0.000 2.091 318 R HA -0.061 4.316 4.340 0.061 0.000 0.238 318 R C 0.301 176.824 176.300 0.372 0.000 1.136 318 R CA 1.865 58.093 56.100 0.213 0.000 0.959 318 R CB 0.215 30.692 30.300 0.296 0.000 0.856 318 R HN 0.699 nan 8.270 nan 0.000 0.437 319 F N -4.835 115.163 119.950 0.080 0.000 2.829 319 F HA 0.433 4.996 4.527 0.060 0.000 0.319 319 F C -1.955 173.912 175.800 0.111 0.000 1.153 319 F CA -1.576 56.468 58.000 0.073 0.000 0.912 319 F CB 1.005 40.016 39.000 0.018 0.000 1.292 319 F HN -0.343 nan 8.300 nan 0.000 0.447 320 V N 1.547 121.583 119.914 0.203 0.000 2.525 320 V HA 0.554 4.711 4.120 0.061 0.000 0.299 320 V C -0.960 175.272 176.094 0.231 0.000 1.034 320 V CA -0.601 61.771 62.300 0.121 0.000 0.863 320 V CB 1.618 33.494 31.823 0.089 0.000 0.999 320 V HN 0.774 nan 8.190 nan 0.000 0.423 321 E N 2.997 123.356 120.200 0.265 0.000 2.222 321 E HA 0.573 4.960 4.350 0.061 0.000 0.267 321 E C -0.997 175.756 176.600 0.254 0.000 0.884 321 E CA -1.135 55.420 56.400 0.258 0.000 0.764 321 E CB 3.163 33.032 29.700 0.282 0.000 1.169 321 E HN 0.466 nan 8.360 nan 0.000 0.413 322 R N 2.219 122.823 120.500 0.173 0.000 2.335 322 R HA 0.103 4.480 4.340 0.061 0.000 0.302 322 R C 0.527 176.907 176.300 0.133 0.000 1.147 322 R CA -0.178 56.016 56.100 0.157 0.000 1.111 322 R CB 0.158 30.514 30.300 0.094 0.000 1.122 322 R HN 0.461 nan 8.270 nan 0.000 0.557 323 E N 1.887 122.194 120.200 0.179 0.000 2.077 323 E HA 0.010 4.397 4.350 0.061 0.000 0.193 323 E C 0.778 177.432 176.600 0.089 0.000 0.989 323 E CA 2.128 58.594 56.400 0.109 0.000 0.800 323 E CB 0.281 30.051 29.700 0.116 0.000 0.746 323 E HN 0.743 nan 8.360 nan 0.000 0.452 324 G N -1.315 107.549 108.800 0.107 0.000 4.314 324 G HA2 -0.111 3.886 3.960 0.061 0.000 0.166 324 G HA3 -0.111 3.886 3.960 0.061 0.000 0.166 324 G C 0.884 175.822 174.900 0.062 0.000 1.213 324 G CA 0.375 45.517 45.100 0.070 0.000 1.027 324 G HN 0.209 nan 8.290 nan 0.000 0.352 325 D N 0.779 121.221 120.400 0.069 0.000 2.431 325 D HA 0.166 4.842 4.640 0.061 0.000 0.227 325 D C 1.174 177.493 176.300 0.032 0.000 1.030 325 D CA 0.162 54.188 54.000 0.043 0.000 0.897 325 D CB 0.435 41.256 40.800 0.034 0.000 1.058 325 D HN 0.521 nan 8.370 nan 0.000 0.500 326 R N -0.288 120.247 120.500 0.058 0.000 2.643 326 R HA 0.694 5.071 4.340 0.061 0.000 0.272 326 R C -0.725 175.588 176.300 0.022 0.000 0.995 326 R CA -0.898 55.189 56.100 -0.022 0.000 1.032 326 R CB 1.832 32.065 30.300 -0.112 0.000 1.126 326 R HN -0.236 nan 8.270 nan 0.000 0.505 327 V N 2.076 121.918 119.914 -0.120 0.000 2.513 327 V HA 0.414 4.571 4.120 0.061 0.000 0.299 327 V C -1.081 174.896 176.094 -0.195 0.000 1.035 327 V CA -0.663 61.628 62.300 -0.015 0.000 0.889 327 V CB 1.336 33.148 31.823 -0.019 0.000 0.988 327 V HN 0.546 nan 8.190 nan 0.000 0.440 328 F N 4.835 124.804 119.950 0.032 0.000 2.375 328 F HA 0.563 5.126 4.527 0.061 0.000 0.361 328 F C -0.117 175.665 175.800 -0.030 0.000 1.117 328 F CA -0.454 57.567 58.000 0.036 0.000 1.037 328 F CB 1.373 40.471 39.000 0.163 0.000 1.192 328 F HN 0.230 nan 8.300 nan 0.000 0.452 329 L N 4.875 126.085 121.223 -0.022 0.000 2.294 329 L HA 0.499 4.875 4.340 0.061 0.000 0.283 329 L C -1.030 175.703 176.870 -0.228 0.000 1.015 329 L CA -0.584 54.186 54.840 -0.116 0.000 0.831 329 L CB 0.399 42.397 42.059 -0.103 0.000 1.217 329 L HN 0.564 nan 8.230 nan 0.000 0.420 330 H N 4.499 123.273 119.070 -0.493 0.000 2.458 330 H HA 0.559 5.151 4.556 0.061 0.000 0.330 330 H C -0.512 174.691 175.328 -0.208 0.000 1.111 330 H CA -0.205 55.616 56.048 -0.378 0.000 1.245 330 H CB 1.461 30.873 29.762 -0.583 0.000 1.456 330 H HN 0.435 nan 8.280 nan 0.000 0.488 331 L N 2.364 123.569 121.223 -0.030 0.000 2.304 331 L HA 0.590 4.967 4.340 0.061 0.000 0.268 331 L C -0.150 176.741 176.870 0.035 0.000 1.010 331 L CA -0.895 53.939 54.840 -0.010 0.000 0.813 331 L CB 1.613 43.648 42.059 -0.039 0.000 1.315 331 L HN 0.715 nan 8.230 nan 0.000 0.445 332 Q N -0.126 119.692 119.800 0.030 0.000 2.756 332 Q HA 0.623 4.999 4.340 0.061 0.000 0.295 332 Q C -0.386 175.630 176.000 0.027 0.000 0.903 332 Q CA -0.374 55.454 55.803 0.043 0.000 0.768 332 Q CB 1.962 30.742 28.738 0.070 0.000 1.472 332 Q HN 0.851 nan 8.270 nan 0.000 0.416 333 G N -0.414 108.403 108.800 0.028 0.000 2.681 333 G HA2 -0.166 3.831 3.960 0.061 0.000 0.220 333 G HA3 -0.166 3.831 3.960 0.061 0.000 0.220 333 G C -0.958 173.952 174.900 0.016 0.000 1.353 333 G CA -0.413 44.700 45.100 0.021 0.000 0.872 333 G HN 0.993 nan 8.290 nan 0.000 0.557 334 V N 1.665 121.588 119.914 0.015 0.000 2.320 334 V HA 0.370 4.527 4.120 0.061 0.000 0.265 334 V C 0.574 176.675 176.094 0.012 0.000 1.048 334 V CA -0.599 61.710 62.300 0.015 0.000 0.865 334 V CB 0.924 32.758 31.823 0.019 0.000 1.043 334 V HN 0.547 nan 8.190 nan 0.000 0.474 335 I N 6.721 127.295 120.570 0.007 0.000 2.312 335 I HA 0.490 4.697 4.170 0.061 0.000 0.291 335 I C 0.663 176.786 176.117 0.009 0.000 1.031 335 I CA 0.318 61.617 61.300 -0.001 0.000 1.293 335 I CB 0.556 38.548 38.000 -0.014 0.000 1.403 335 I HN 0.630 nan 8.210 nan 0.000 0.484 336 R N 3.370 123.881 120.500 0.019 0.000 3.315 336 R HA 0.355 4.731 4.340 0.061 0.000 0.239 336 R C 0.880 177.218 176.300 0.063 0.000 1.532 336 R CA -0.770 55.364 56.100 0.056 0.000 1.033 336 R CB 0.258 30.605 30.300 0.078 0.000 1.586 336 R HN 0.294 nan 8.270 nan 0.000 0.512 337 F N 1.676 121.624 119.950 -0.005 0.000 2.043 337 F HA -0.201 4.361 4.527 0.058 0.000 0.297 337 F C 1.955 177.752 175.800 -0.005 0.000 1.118 337 F CA 2.528 60.525 58.000 -0.006 0.000 1.202 337 F CB -0.879 38.118 39.000 -0.006 0.000 0.965 337 F HN 0.659 nan 8.300 nan 0.000 0.482 338 G N -0.619 108.198 108.800 0.028 0.000 2.529 338 G HA2 -0.282 3.715 3.960 0.061 0.000 0.219 338 G HA3 -0.282 3.715 3.960 0.061 0.000 0.219 338 G C 1.887 176.691 174.900 -0.160 0.000 1.177 338 G CA 0.933 45.993 45.100 -0.066 0.000 0.773 338 G HN 0.696 nan 8.290 nan 0.000 0.573 339 G N 0.843 109.584 108.800 -0.099 0.000 2.402 339 G HA2 0.112 4.109 3.960 0.061 0.000 0.216 339 G HA3 0.112 4.109 3.960 0.061 0.000 0.216 339 G C 2.086 176.904 174.900 -0.137 0.000 1.162 339 G CA 1.464 46.509 45.100 -0.091 0.000 0.777 339 G HN 0.686 nan 8.290 nan 0.000 0.539 340 A N 0.660 123.381 122.820 -0.165 0.000 1.908 340 A HA -0.075 4.282 4.320 0.061 0.000 0.218 340 A C 2.193 179.629 177.584 -0.246 0.000 1.181 340 A CA 2.103 54.036 52.037 -0.174 0.000 0.627 340 A CB -0.423 18.490 19.000 -0.145 0.000 0.818 340 A HN 0.357 nan 8.150 nan 0.000 0.445 341 E N 0.589 120.530 120.200 -0.431 0.000 2.085 341 E HA -0.185 4.202 4.350 0.061 0.000 0.194 341 E C 2.182 178.641 176.600 -0.235 0.000 0.994 341 E CA 1.497 57.627 56.400 -0.449 0.000 0.801 341 E CB -0.417 28.831 29.700 -0.753 0.000 0.743 341 E HN 0.466 nan 8.360 nan 0.000 0.453 342 A N 0.734 123.439 122.820 -0.193 0.000 1.902 342 A HA -0.126 4.231 4.320 0.061 0.000 0.217 342 A C 2.628 180.157 177.584 -0.091 0.000 1.181 342 A CA 1.609 53.577 52.037 -0.115 0.000 0.623 342 A CB -0.760 18.185 19.000 -0.091 0.000 0.818 342 A HN 0.199 nan 8.150 nan 0.000 0.443 343 V N 0.222 120.077 119.914 -0.098 0.000 2.332 343 V HA -0.267 3.889 4.120 0.061 0.000 0.248 343 V C 2.548 178.598 176.094 -0.072 0.000 1.055 343 V CA 1.960 64.214 62.300 -0.077 0.000 1.038 343 V CB -0.722 31.053 31.823 -0.079 0.000 0.651 343 V HN 0.583 nan 8.190 nan 0.000 0.450 344 L N -0.329 120.842 121.223 -0.087 0.000 2.131 344 L HA -0.199 4.177 4.340 0.061 0.000 0.210 344 L C 2.302 179.140 176.870 -0.053 0.000 1.092 344 L CA 1.474 56.272 54.840 -0.070 0.000 0.759 344 L CB -0.711 41.300 42.059 -0.081 0.000 0.903 344 L HN 0.352 nan 8.230 nan 0.000 0.435 345 D N 0.142 120.509 120.400 -0.056 0.000 2.117 345 D HA -0.133 4.544 4.640 0.061 0.000 0.198 345 D C 2.245 178.531 176.300 -0.023 0.000 0.982 345 D CA 1.429 55.408 54.000 -0.036 0.000 0.828 345 D CB -0.030 40.748 40.800 -0.036 0.000 0.967 345 D HN 0.285 nan 8.370 nan 0.000 0.464 346 A N 0.736 123.540 122.820 -0.026 0.000 1.858 346 A HA -0.137 4.220 4.320 0.061 0.000 0.216 346 A C 2.349 179.922 177.584 -0.018 0.000 1.190 346 A CA 1.046 53.075 52.037 -0.014 0.000 0.617 346 A CB -0.881 18.107 19.000 -0.020 0.000 0.827 346 A HN 0.235 nan 8.150 nan 0.000 0.443 347 L N -0.698 120.506 121.223 -0.031 0.000 2.191 347 L HA -0.144 4.233 4.340 0.061 0.000 0.212 347 L C 2.493 179.349 176.870 -0.024 0.000 1.103 347 L CA 1.647 56.467 54.840 -0.033 0.000 0.769 347 L CB -0.831 41.203 42.059 -0.041 0.000 0.908 347 L HN 0.349 nan 8.230 nan 0.000 0.438 348 T N -1.807 112.734 114.554 -0.021 0.000 3.014 348 T HA -0.067 4.319 4.350 0.061 0.000 0.263 348 T C 1.141 175.837 174.700 -0.007 0.000 1.078 348 T CA 0.648 62.739 62.100 -0.014 0.000 1.135 348 T CB -0.082 68.777 68.868 -0.014 0.000 0.895 348 T HN 0.208 nan 8.240 nan 0.000 0.480 349 D N 1.075 121.473 120.400 -0.003 0.000 2.363 349 D HA 0.140 4.817 4.640 0.061 0.000 0.226 349 D C 0.357 176.660 176.300 0.005 0.000 1.020 349 D CA 0.249 54.252 54.000 0.005 0.000 0.892 349 D CB -0.152 40.657 40.800 0.015 0.000 0.900 349 D HN 0.388 nan 8.370 nan 0.000 0.531 350 L N 0.362 121.585 121.223 -0.001 0.000 2.399 350 L HA 0.390 4.767 4.340 0.061 0.000 0.265 350 L C 0.736 177.604 176.870 -0.004 0.000 1.089 350 L CA -0.872 53.967 54.840 -0.002 0.000 0.802 350 L CB 1.006 43.059 42.059 -0.009 0.000 1.180 350 L HN -0.382 nan 8.230 nan 0.000 0.454 351 R N 1.018 121.516 120.500 -0.003 0.000 2.755 351 R HA 0.167 4.544 4.340 0.061 0.000 0.268 351 R C 0.344 176.640 176.300 -0.007 0.000 1.295 351 R CA -0.202 55.896 56.100 -0.004 0.000 1.379 351 R CB -0.085 30.215 30.300 -0.001 0.000 1.170 351 R HN 0.658 nan 8.270 nan 0.000 0.584 352 T N -1.974 112.574 114.554 -0.010 0.000 3.264 352 T HA 0.481 4.868 4.350 0.061 0.000 0.257 352 T C 0.625 175.318 174.700 -0.011 0.000 0.976 352 T CA -0.177 61.915 62.100 -0.013 0.000 0.908 352 T CB 0.476 69.333 68.868 -0.018 0.000 1.082 352 T HN 0.463 nan 8.240 nan 0.000 0.567 378 A N -0.028 122.845 122.820 0.088 0.000 1.940 378 A HA 0.065 4.422 4.320 0.061 0.000 0.219 378 A C 2.053 179.662 177.584 0.042 0.000 1.176 378 A CA 1.907 53.977 52.037 0.055 0.000 0.631 378 A CB -0.575 18.447 19.000 0.036 0.000 0.814 378 A HN 0.971 nan 8.150 nan 0.000 0.446 379 L N 0.089 121.339 121.223 0.045 0.000 2.017 379 L HA -0.131 4.245 4.340 0.061 0.000 0.208 379 L C 2.604 179.481 176.870 0.013 0.000 1.073 379 L CA 2.650 57.507 54.840 0.028 0.000 0.745 379 L CB -1.225 40.852 42.059 0.030 0.000 0.894 379 L HN 0.505 nan 8.230 nan 0.000 0.432 380 S N 0.014 115.721 115.700 0.012 0.000 2.378 380 S HA -0.261 4.246 4.470 0.061 0.000 0.221 380 S C 2.203 176.771 174.600 -0.053 0.000 1.037 380 S CA 2.231 60.395 58.200 -0.060 0.000 1.069 380 S CB -0.519 62.564 63.200 -0.195 0.000 1.006 380 S HN 0.608 nan 8.310 nan 0.000 0.423 381 A N 1.693 124.494 122.820 -0.030 0.000 1.958 381 A HA 0.023 4.380 4.320 0.061 0.000 0.221 381 A C 2.526 180.105 177.584 -0.008 0.000 1.178 381 A CA 2.362 54.389 52.037 -0.015 0.000 0.642 381 A CB -1.579 17.428 19.000 0.012 0.000 0.816 381 A HN 1.031 nan 8.150 nan 0.000 0.453 382 A N -1.685 121.135 122.820 -0.000 0.000 1.978 382 A HA -0.037 4.320 4.320 0.061 0.000 0.220 382 A C 2.207 179.789 177.584 -0.004 0.000 1.170 382 A CA 2.399 54.437 52.037 0.001 0.000 0.636 382 A CB -0.670 18.334 19.000 0.006 0.000 0.810 382 A HN 0.481 nan 8.150 nan 0.000 0.448 383 T N -2.384 112.164 114.554 -0.010 0.000 3.348 383 T HA 0.467 4.854 4.350 0.061 0.000 0.233 383 T C 1.111 175.801 174.700 -0.018 0.000 0.960 383 T CA 0.916 63.009 62.100 -0.011 0.000 1.343 383 T CB 0.365 69.226 68.868 -0.012 0.000 1.068 383 T HN 1.206 nan 8.240 nan 0.000 0.410 384 G N 0.403 109.183 108.800 -0.033 0.000 2.767 384 G HA2 0.212 4.209 3.960 0.061 0.000 0.228 384 G HA3 0.212 4.209 3.960 0.061 0.000 0.228 384 G C 0.605 175.469 174.900 -0.060 0.000 1.271 384 G CA 0.057 45.133 45.100 -0.040 0.000 1.029 384 G HN 0.611 nan 8.290 nan 0.000 0.543 385 G N -0.035 108.709 108.800 -0.094 0.000 2.920 385 G HA2 0.504 4.500 3.960 0.061 0.000 0.208 385 G HA3 0.504 4.500 3.960 0.061 0.000 0.208 385 G C 1.581 176.383 174.900 -0.164 0.000 1.159 385 G CA 1.535 46.564 45.100 -0.117 0.000 0.784 385 G HN 1.830 nan 8.290 nan 0.000 0.535 386 G N 0.399 109.101 108.800 -0.163 0.000 2.622 386 G HA2 -0.039 3.957 3.960 0.061 0.000 0.307 386 G HA3 -0.039 3.957 3.960 0.061 0.000 0.307 386 G C 1.175 175.928 174.900 -0.244 0.000 1.226 386 G CA 0.904 45.921 45.100 -0.139 0.000 0.997 386 G HN 1.329 nan 8.290 nan 0.000 0.551 387 A N -0.753 122.028 122.820 -0.065 0.000 2.577 387 A HA 0.643 5.000 4.320 0.061 0.000 0.280 387 A C 1.951 179.616 177.584 0.135 0.000 1.331 387 A CA 1.224 53.318 52.037 0.094 0.000 0.935 387 A CB 0.174 19.286 19.000 0.188 0.000 1.082 387 A HN 1.236 nan 8.150 nan 0.000 0.525 388 V N 0.216 120.128 119.914 -0.003 0.000 2.515 388 V HA -0.274 3.883 4.120 0.061 0.000 0.250 388 V C 2.338 178.514 176.094 0.137 0.000 1.058 388 V CA 2.197 64.517 62.300 0.034 0.000 1.064 388 V CB -1.249 30.560 31.823 -0.025 0.000 0.675 388 V HN 0.986 nan 8.190 nan 0.000 0.461 389 H N -0.044 119.035 119.070 0.016 0.000 2.489 389 H HA -0.074 4.521 4.556 0.063 0.000 0.293 389 H C 1.820 177.161 175.328 0.023 0.000 1.066 389 H CA 1.125 57.183 56.048 0.016 0.000 1.305 389 H CB -0.175 29.597 29.762 0.017 0.000 1.386 389 H HN 0.464 nan 8.280 nan 0.000 0.551 390 E N 0.891 121.269 120.200 0.297 0.000 2.516 390 E HA -0.015 4.372 4.350 0.061 0.000 0.199 390 E C 2.103 178.748 176.600 0.074 0.000 1.069 390 E CA 0.360 56.811 56.400 0.084 0.000 0.876 390 E CB 0.164 29.953 29.700 0.148 0.000 0.843 390 E HN 0.659 nan 8.360 nan 0.000 0.530 391 A N 1.138 124.009 122.820 0.084 0.000 1.874 391 A HA 0.063 4.419 4.320 0.061 0.000 0.214 391 A C 2.339 179.943 177.584 0.034 0.000 1.189 391 A CA 1.153 53.220 52.037 0.050 0.000 0.615 391 A CB -0.335 18.689 19.000 0.040 0.000 0.830 391 A HN 0.289 nan 8.150 nan 0.000 0.443 392 A N -0.023 122.818 122.820 0.036 0.000 1.930 392 A HA 0.228 4.585 4.320 0.061 0.000 0.217 392 A C 2.459 180.050 177.584 0.012 0.000 1.175 392 A CA 1.859 53.910 52.037 0.022 0.000 0.627 392 A CB -0.926 18.090 19.000 0.026 0.000 0.815 392 A HN 0.970 nan 8.150 nan 0.000 0.443 393 A N 0.152 122.973 122.820 0.003 0.000 1.902 393 A HA 0.328 4.684 4.320 0.061 0.000 0.217 393 A C 1.783 179.370 177.584 0.005 0.000 1.181 393 A CA 1.404 53.434 52.037 -0.011 0.000 0.623 393 A CB -1.131 17.842 19.000 -0.045 0.000 0.818 393 A HN 1.071 nan 8.150 nan 0.000 0.443 403 P HA 0.701 nan 4.420 nan 0.000 0.317 403 P C -0.657 176.644 177.300 0.002 0.000 1.307 403 P CA -0.721 62.380 63.100 0.003 0.000 0.749 403 P CB 1.304 33.004 31.700 -0.001 0.000 1.377 404 I N 0.498 121.065 120.570 -0.005 0.000 2.420 404 I HA 0.296 4.503 4.170 0.061 0.000 0.282 404 I C 1.395 177.499 176.117 -0.022 0.000 1.019 404 I CA -0.532 60.761 61.300 -0.012 0.000 1.130 404 I CB 1.766 39.756 38.000 -0.016 0.000 1.262 404 I HN 0.265 nan 8.210 nan 0.000 0.454 405 R N 2.534 123.018 120.500 -0.025 0.000 2.282 405 R HA 0.248 4.625 4.340 0.061 0.000 0.195 405 R C -0.254 176.017 176.300 -0.048 0.000 0.909 405 R CA 0.412 56.494 56.100 -0.030 0.000 1.039 405 R CB 0.645 30.933 30.300 -0.020 0.000 1.015 405 R HN 0.470 nan 8.270 nan 0.000 0.513 406 T N 0.557 115.070 114.554 -0.069 0.000 2.993 406 T HA 0.356 4.743 4.350 0.061 0.000 0.312 406 T C -1.110 173.492 174.700 -0.163 0.000 1.115 406 T CA -0.498 61.538 62.100 -0.107 0.000 1.027 406 T CB 2.966 71.767 68.868 -0.112 0.000 1.116 406 T HN -0.263 nan 8.240 nan 0.000 0.464 407 V N 2.917 122.729 119.914 -0.170 0.000 2.495 407 V HA 0.607 4.764 4.120 0.061 0.000 0.298 407 V C -0.497 175.447 176.094 -0.250 0.000 1.031 407 V CA -0.727 61.449 62.300 -0.207 0.000 0.871 407 V CB 2.046 33.787 31.823 -0.135 0.000 0.988 407 V HN 0.747 nan 8.190 nan 0.000 0.432 408 V N 6.223 125.927 119.914 -0.351 0.000 2.357 408 V HA 0.434 4.591 4.120 0.061 0.000 0.284 408 V C -0.202 175.743 176.094 -0.249 0.000 1.018 408 V CA -0.450 61.659 62.300 -0.318 0.000 0.841 408 V CB 1.548 33.093 31.823 -0.462 0.000 0.991 408 V HN 0.620 nan 8.190 nan 0.000 0.437 409 L N 5.240 126.345 121.223 -0.198 0.000 2.259 409 L HA 0.447 4.824 4.340 0.061 0.000 0.288 409 L C 0.290 177.028 176.870 -0.220 0.000 1.051 409 L CA -0.073 54.650 54.840 -0.195 0.000 0.824 409 L CB 0.800 42.778 42.059 -0.136 0.000 1.206 409 L HN 0.614 nan 8.230 nan 0.000 0.429 410 N N 4.594 123.079 118.700 -0.359 0.000 2.422 410 N HA 0.281 5.058 4.740 0.061 0.000 0.266 410 N C 0.098 175.485 175.510 -0.205 0.000 1.007 410 N CA -0.353 52.486 53.050 -0.352 0.000 0.941 410 N CB 1.618 39.651 38.487 -0.757 0.000 1.115 410 N HN 0.572 nan 8.380 nan 0.000 0.492 411 L N 2.698 123.861 121.223 -0.099 0.000 2.808 411 L HA 0.297 4.674 4.340 0.061 0.000 0.246 411 L C 2.075 178.943 176.870 -0.003 0.000 1.153 411 L CA -0.197 54.616 54.840 -0.045 0.000 0.956 411 L CB -0.007 42.028 42.059 -0.040 0.000 1.270 411 L HN 0.484 nan 8.230 nan 0.000 0.528 412 A N 0.929 123.759 122.820 0.015 0.000 1.927 412 A HA -0.200 4.157 4.320 0.061 0.000 0.220 412 A C 2.291 179.910 177.584 0.059 0.000 1.185 412 A CA 1.586 53.651 52.037 0.046 0.000 0.639 412 A CB -0.298 18.749 19.000 0.078 0.000 0.820 412 A HN 0.310 nan 8.150 nan 0.000 0.451 413 R N -0.652 119.897 120.500 0.081 0.000 2.310 413 R HA 0.135 4.512 4.340 0.061 0.000 0.202 413 R C -0.111 176.221 176.300 0.053 0.000 0.933 413 R CA 0.074 56.222 56.100 0.080 0.000 1.054 413 R CB -0.486 29.887 30.300 0.121 0.000 0.985 413 R HN 0.358 nan 8.270 nan 0.000 0.489 414 V N 2.590 122.526 119.914 0.036 0.000 2.455 414 V HA -0.005 4.152 4.120 0.061 0.000 0.273 414 V C 1.157 177.263 176.094 0.020 0.000 1.045 414 V CA -0.013 62.300 62.300 0.022 0.000 0.976 414 V CB 1.406 33.233 31.823 0.006 0.000 0.993 414 V HN 0.120 nan 8.190 nan 0.000 0.475 415 D N 4.558 124.970 120.400 0.020 0.000 2.097 415 D HA -0.016 4.661 4.640 0.061 0.000 0.197 415 D C 0.866 177.176 176.300 0.015 0.000 0.984 415 D CA 1.208 55.220 54.000 0.019 0.000 0.826 415 D CB 0.384 41.196 40.800 0.020 0.000 0.973 415 D HN 0.745 nan 8.370 nan 0.000 0.460 416 R N -0.943 119.565 120.500 0.013 0.000 2.765 416 R HA 0.606 4.983 4.340 0.061 0.000 0.277 416 R C -1.659 174.647 176.300 0.009 0.000 1.028 416 R CA -0.711 55.396 56.100 0.011 0.000 0.860 416 R CB 1.172 31.480 30.300 0.014 0.000 1.270 416 R HN -0.022 nan 8.270 nan 0.000 0.484 417 I N 2.014 122.589 120.570 0.008 0.000 2.569 417 I HA 0.298 4.505 4.170 0.061 0.000 0.290 417 I C -1.053 175.070 176.117 0.011 0.000 1.088 417 I CA -0.817 60.487 61.300 0.007 0.000 1.047 417 I CB 2.007 40.007 38.000 -0.001 0.000 1.237 417 I HN 0.893 nan 8.210 nan 0.000 0.421 418 D N 5.302 125.712 120.400 0.017 0.000 2.377 418 D HA 0.031 4.708 4.640 0.061 0.000 0.245 418 D C 0.456 176.767 176.300 0.018 0.000 1.196 418 D CA -0.093 53.919 54.000 0.020 0.000 0.962 418 D CB 0.889 41.706 40.800 0.029 0.000 1.127 418 D HN 0.468 nan 8.370 nan 0.000 0.471 419 D N 0.129 120.539 120.400 0.016 0.000 2.133 419 D HA -0.144 4.533 4.640 0.061 0.000 0.195 419 D C 2.077 178.389 176.300 0.021 0.000 0.997 419 D CA 1.092 55.100 54.000 0.014 0.000 0.840 419 D CB -0.054 40.752 40.800 0.009 0.000 0.947 419 D HN 0.223 nan 8.370 nan 0.000 0.452 420 V N 1.238 121.172 119.914 0.034 0.000 2.255 420 V HA -0.219 3.938 4.120 0.061 0.000 0.247 420 V C 2.642 178.766 176.094 0.050 0.000 1.051 420 V CA 2.188 64.523 62.300 0.057 0.000 1.018 420 V CB -1.063 30.819 31.823 0.098 0.000 0.641 420 V HN 0.251 nan 8.190 nan 0.000 0.445 421 G N -0.310 108.513 108.800 0.038 0.000 2.440 421 G HA2 -0.242 3.755 3.960 0.061 0.000 0.218 421 G HA3 -0.242 3.755 3.960 0.061 0.000 0.218 421 G C 1.705 176.602 174.900 -0.005 0.000 1.154 421 G CA 0.718 45.823 45.100 0.007 0.000 0.767 421 G HN 0.427 nan 8.290 nan 0.000 0.552 422 R N 0.127 120.627 120.500 0.001 0.000 2.083 422 R HA -0.034 4.343 4.340 0.061 0.000 0.237 422 R C 2.767 179.063 176.300 -0.006 0.000 1.137 422 R CA 1.259 57.356 56.100 -0.006 0.000 0.951 422 R CB -0.386 29.913 30.300 -0.002 0.000 0.851 422 R HN 0.321 nan 8.270 nan 0.000 0.434 423 R N 0.567 121.069 120.500 0.003 0.000 2.092 423 R HA -0.037 4.339 4.340 0.061 0.000 0.231 423 R C 2.434 178.734 176.300 0.001 0.000 1.119 423 R CA 0.994 57.096 56.100 0.003 0.000 0.970 423 R CB -0.317 29.990 30.300 0.012 0.000 0.864 423 R HN 0.204 nan 8.270 nan 0.000 0.440 424 L N 0.268 121.492 121.223 0.002 0.000 2.056 424 L HA -0.136 4.240 4.340 0.061 0.000 0.207 424 L C 2.307 179.160 176.870 -0.028 0.000 1.078 424 L CA 1.204 56.037 54.840 -0.010 0.000 0.749 424 L CB -0.236 41.809 42.059 -0.023 0.000 0.901 424 L HN 0.174 nan 8.230 nan 0.000 0.433 425 I N -0.494 120.056 120.570 -0.033 0.000 2.439 425 I HA -0.194 4.013 4.170 0.061 0.000 0.251 425 I C 2.716 178.812 176.117 -0.034 0.000 1.139 425 I CA 0.803 62.079 61.300 -0.041 0.000 1.438 425 I CB -0.294 37.679 38.000 -0.044 0.000 1.085 425 I HN 0.168 nan 8.210 nan 0.000 0.427 426 A N 0.608 123.413 122.820 -0.026 0.000 1.902 426 A HA -0.256 4.101 4.320 0.061 0.000 0.217 426 A C 2.213 179.784 177.584 -0.022 0.000 1.181 426 A CA 2.004 54.027 52.037 -0.023 0.000 0.623 426 A CB -0.484 18.506 19.000 -0.016 0.000 0.818 426 A HN 0.380 nan 8.150 nan 0.000 0.443 427 E N 0.155 120.344 120.200 -0.018 0.000 2.150 427 E HA -0.016 4.370 4.350 0.061 0.000 0.193 427 E C 1.895 178.483 176.600 -0.021 0.000 0.985 427 E CA 1.409 57.800 56.400 -0.016 0.000 0.814 427 E CB -0.739 28.956 29.700 -0.009 0.000 0.752 427 E HN 0.400 nan 8.360 nan 0.000 0.466 428 G N -0.087 108.696 108.800 -0.028 0.000 2.402 428 G HA2 -0.190 3.807 3.960 0.061 0.000 0.216 428 G HA3 -0.190 3.807 3.960 0.061 0.000 0.216 428 G C 1.681 176.559 174.900 -0.036 0.000 1.162 428 G CA 0.902 45.981 45.100 -0.034 0.000 0.777 428 G HN 0.253 nan 8.290 nan 0.000 0.539 429 V N 0.816 120.708 119.914 -0.038 0.000 2.427 429 V HA -0.113 4.044 4.120 0.061 0.000 0.248 429 V C 2.769 178.842 176.094 -0.035 0.000 1.051 429 V CA 1.860 64.135 62.300 -0.042 0.000 1.048 429 V CB -0.412 31.385 31.823 -0.044 0.000 0.666 429 V HN 0.393 nan 8.190 nan 0.000 0.456 430 R N 0.546 121.029 120.500 -0.028 0.000 2.096 430 R HA -0.144 4.233 4.340 0.061 0.000 0.235 430 R C 2.367 178.653 176.300 -0.022 0.000 1.127 430 R CA 1.575 57.661 56.100 -0.023 0.000 0.968 430 R CB -0.140 30.149 30.300 -0.018 0.000 0.861 430 R HN 0.437 nan 8.270 nan 0.000 0.440 431 R N 0.048 120.535 120.500 -0.022 0.000 2.236 431 R HA 0.032 4.408 4.340 0.061 0.000 0.208 431 R C 2.235 178.521 176.300 -0.023 0.000 1.036 431 R CA 0.437 56.525 56.100 -0.020 0.000 1.001 431 R CB -0.013 30.277 30.300 -0.018 0.000 0.896 431 R HN 0.254 nan 8.270 nan 0.000 0.464 432 L N 0.584 121.790 121.223 -0.029 0.000 2.007 432 L HA -0.165 4.212 4.340 0.061 0.000 0.205 432 L C 2.396 179.247 176.870 -0.031 0.000 1.073 432 L CA 1.424 56.244 54.840 -0.033 0.000 0.744 432 L CB -0.370 41.663 42.059 -0.043 0.000 0.898 432 L HN 0.149 nan 8.230 nan 0.000 0.435 433 Q N -0.081 119.700 119.800 -0.031 0.000 2.112 433 Q HA -0.245 4.132 4.340 0.061 0.000 0.206 433 Q C 2.256 178.243 176.000 -0.022 0.000 0.987 433 Q CA 1.676 57.462 55.803 -0.028 0.000 0.858 433 Q CB -0.429 28.292 28.738 -0.027 0.000 0.905 433 Q HN 0.562 nan 8.270 nan 0.000 0.420 434 A N 1.153 123.961 122.820 -0.020 0.000 2.186 434 A HA -0.185 4.172 4.320 0.061 0.000 0.219 434 A C 1.200 178.775 177.584 -0.015 0.000 1.159 434 A CA 1.412 53.440 52.037 -0.016 0.000 0.680 434 A CB -0.108 18.884 19.000 -0.014 0.000 0.787 434 A HN 0.215 nan 8.150 nan 0.000 0.467 435 D N -1.021 119.368 120.400 -0.018 0.000 2.340 435 D HA 0.257 4.934 4.640 0.061 0.000 0.217 435 D C 1.153 177.443 176.300 -0.017 0.000 1.081 435 D CA 0.879 54.869 54.000 -0.017 0.000 0.842 435 D CB -0.004 40.785 40.800 -0.018 0.000 0.934 435 D HN 0.517 nan 8.370 nan 0.000 0.511 436 G N 1.008 109.797 108.800 -0.018 0.000 2.272 436 G HA2 -0.254 3.743 3.960 0.061 0.000 0.280 436 G HA3 -0.254 3.743 3.960 0.061 0.000 0.280 436 G C 0.157 175.043 174.900 -0.023 0.000 1.067 436 G CA 0.130 45.219 45.100 -0.019 0.000 0.902 436 G HN 0.248 nan 8.290 nan 0.000 0.500 437 V N 0.377 120.274 119.914 -0.028 0.000 2.459 437 V HA 0.504 4.661 4.120 0.061 0.000 0.295 437 V C 0.948 177.017 176.094 -0.043 0.000 1.029 437 V CA -1.045 61.234 62.300 -0.036 0.000 0.874 437 V CB 1.764 33.563 31.823 -0.040 0.000 0.985 437 V HN 0.516 nan 8.190 nan 0.000 0.438 438 R N 3.147 123.617 120.500 -0.049 0.000 2.438 438 R HA 0.544 4.921 4.340 0.061 0.000 0.287 438 R C -1.389 174.866 176.300 -0.074 0.000 1.077 438 R CA -0.110 55.957 56.100 -0.055 0.000 1.034 438 R CB 1.012 31.280 30.300 -0.053 0.000 0.993 438 R HN 0.543 nan 8.270 nan 0.000 0.459 439 V N 5.263 125.135 119.914 -0.071 0.000 2.482 439 V HA 0.218 4.374 4.120 0.061 0.000 0.295 439 V C -0.863 175.181 176.094 -0.083 0.000 1.026 439 V CA -0.770 61.479 62.300 -0.086 0.000 0.856 439 V CB 1.681 33.460 31.823 -0.073 0.000 1.001 439 V HN 0.870 nan 8.190 nan 0.000 0.424 440 E N 4.281 124.419 120.200 -0.104 0.000 2.176 440 E HA 0.663 5.050 4.350 0.061 0.000 0.267 440 E C -1.316 175.227 176.600 -0.096 0.000 0.893 440 E CA -0.887 55.461 56.400 -0.087 0.000 0.761 440 E CB 2.480 32.131 29.700 -0.081 0.000 1.133 440 E HN 0.300 nan 8.360 nan 0.000 0.409 441 V N 3.621 123.491 119.914 -0.074 0.000 2.320 441 V HA 0.077 4.234 4.120 0.061 0.000 0.265 441 V C -0.080 175.977 176.094 -0.061 0.000 1.048 441 V CA -0.560 61.695 62.300 -0.075 0.000 0.865 441 V CB 0.271 32.057 31.823 -0.061 0.000 1.043 441 V HN 0.676 nan 8.190 nan 0.000 0.474 442 E N 3.938 124.096 120.200 -0.070 0.000 2.070 442 E HA 0.192 4.579 4.350 0.061 0.000 0.282 442 E C -0.490 176.085 176.600 -0.043 0.000 1.104 442 E CA -0.120 56.253 56.400 -0.044 0.000 0.876 442 E CB 0.839 30.518 29.700 -0.035 0.000 1.055 442 E HN 0.524 nan 8.360 nan 0.000 0.401 443 D N 5.374 125.759 120.400 -0.026 0.000 2.400 443 D HA 0.104 4.780 4.640 0.061 0.000 0.272 443 D C -1.246 175.050 176.300 -0.006 0.000 1.220 443 D CA -1.926 52.063 54.000 -0.019 0.000 0.897 443 D CB 0.934 41.720 40.800 -0.022 0.000 1.134 443 D HN 0.222 nan 8.370 nan 0.000 0.507 444 P HA -0.179 nan 4.420 nan 0.000 0.209 444 P C 0.251 177.555 177.300 0.006 0.000 1.167 444 P CA 1.184 64.289 63.100 0.009 0.000 0.941 444 P CB 0.572 32.282 31.700 0.017 0.000 0.787 445 E N 0.000 120.204 120.200 0.007 0.000 2.725 445 E HA 0.000 4.387 4.350 0.061 0.000 0.291 445 E CA 0.000 56.404 56.400 0.006 0.000 0.976 445 E CB 0.000 29.705 29.700 0.009 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440