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 3oey_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLLDGKRILV SGIITDSSIA FHIARVAQEQ GAQLVLTGFD RLRLIQRITD DATA SEQUENCE RLPAKAPLLE LDVQNEEHLA SLAGRVTEAI GAGNKLDGVV HSIGFMPQTG DATA SEQUENCE MGINPFFDAP YADVSKGIHI SAYSYASMAK ALLPIMNPGG SIVGMDFDPS DATA SEQUENCE RAMPAYNWMT VAKSALESVN RFVAREAGKY GVRSNLVAAG PIRTLAMSAI DATA SEQUENCE VGGALGEEAG AQIQLLEEGW DQRAPIGWNM KDATPVAKTV CALLSDWLPA DATA SEQUENCE TTGDIIYADG GAHEQLL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.938 174.900 0.064 0.000 0.946 3 G CA 0.000 45.123 45.100 0.039 0.000 0.502 4 L N 0.986 122.248 121.223 0.065 0.000 2.093 4 L HA 0.293 4.633 4.340 0.001 0.000 0.208 4 L C 1.708 178.649 176.870 0.118 0.000 1.085 4 L CA 1.784 56.688 54.840 0.107 0.000 0.755 4 L CB -0.209 41.900 42.059 0.083 0.000 0.904 4 L HN 0.520 nan 8.230 nan 0.000 0.435 5 L N -0.643 120.625 121.223 0.076 0.000 3.110 5 L HA 0.249 4.589 4.340 0.001 0.000 0.266 5 L C -0.351 176.546 176.870 0.043 0.000 1.257 5 L CA -0.600 54.277 54.840 0.061 0.000 1.038 5 L CB -0.194 41.894 42.059 0.047 0.000 1.395 5 L HN -0.031 nan 8.230 nan 0.000 0.566 6 D N 1.829 122.258 120.400 0.047 0.000 2.520 6 D HA 0.187 4.828 4.640 0.001 0.000 0.243 6 D C 1.335 177.651 176.300 0.027 0.000 1.160 6 D CA 1.665 55.685 54.000 0.034 0.000 0.877 6 D CB 1.178 42.001 40.800 0.038 0.000 1.150 6 D HN 0.447 nan 8.370 nan 0.000 0.494 7 G N 2.619 111.429 108.800 0.018 0.000 2.176 7 G HA2 -0.302 3.658 3.960 0.001 0.000 0.253 7 G HA3 -0.302 3.658 3.960 0.001 0.000 0.253 7 G C 0.360 175.266 174.900 0.010 0.000 0.979 7 G CA 0.083 45.190 45.100 0.012 0.000 0.641 7 G HN 0.505 nan 8.290 nan 0.000 0.530 8 K N 0.625 121.033 120.400 0.013 0.000 2.174 8 K HA 0.519 4.840 4.320 0.001 0.000 0.275 8 K C 0.384 176.987 176.600 0.005 0.000 1.015 8 K CA -0.469 55.824 56.287 0.010 0.000 0.933 8 K CB 0.892 33.403 32.500 0.017 0.000 1.025 8 K HN 0.205 nan 8.250 nan 0.000 0.463 9 R N 2.935 123.436 120.500 0.002 0.000 2.255 9 R HA 0.443 4.783 4.340 0.001 0.000 0.326 9 R C -0.404 175.894 176.300 -0.003 0.000 0.986 9 R CA -0.413 55.686 56.100 -0.002 0.000 0.847 9 R CB 0.665 30.962 30.300 -0.005 0.000 1.111 9 R HN 0.476 nan 8.270 nan 0.000 0.452 10 I N 3.943 124.511 120.570 -0.004 0.000 2.499 10 I HA 0.195 4.365 4.170 0.001 0.000 0.288 10 I C -0.851 175.262 176.117 -0.006 0.000 1.048 10 I CA -1.113 60.186 61.300 -0.002 0.000 1.062 10 I CB 2.071 40.074 38.000 0.004 0.000 1.238 10 I HN 0.262 nan 8.210 nan 0.000 0.426 11 L N 8.482 129.702 121.223 -0.005 0.000 2.265 11 L HA 0.539 4.880 4.340 0.001 0.000 0.288 11 L C -0.801 176.070 176.870 0.002 0.000 1.058 11 L CA -0.235 54.601 54.840 -0.006 0.000 0.809 11 L CB 1.290 43.342 42.059 -0.011 0.000 1.179 11 L HN 0.320 nan 8.230 nan 0.000 0.429 12 V N 5.431 125.345 119.914 -0.001 0.000 2.350 12 V HA 0.447 4.567 4.120 0.001 0.000 0.285 12 V C 0.433 176.530 176.094 0.005 0.000 1.014 12 V CA -0.477 61.827 62.300 0.006 0.000 0.831 12 V CB 1.466 33.286 31.823 -0.005 0.000 1.000 12 V HN 0.963 nan 8.190 nan 0.000 0.433 13 S N 2.997 118.699 115.700 0.003 0.000 2.707 13 S HA 0.776 5.246 4.470 0.001 0.000 0.276 13 S C 1.065 175.663 174.600 -0.002 0.000 1.179 13 S CA 0.212 58.405 58.200 -0.011 0.000 0.992 13 S CB 1.530 64.695 63.200 -0.058 0.000 1.030 13 S HN 2.155 nan 8.310 nan 0.000 0.554 14 G N -0.261 108.541 108.800 0.004 0.000 2.157 14 G HA2 -0.204 3.756 3.960 0.001 0.000 0.248 14 G HA3 -0.204 3.756 3.960 0.001 0.000 0.248 14 G C -0.079 174.864 174.900 0.073 0.000 0.979 14 G CA 0.018 45.133 45.100 0.025 0.000 0.650 14 G HN 0.789 nan 8.290 nan 0.000 0.529 15 I N 0.352 120.971 120.570 0.082 0.000 2.416 15 I HA 0.427 4.597 4.170 0.001 0.000 0.288 15 I C 1.301 177.482 176.117 0.106 0.000 1.051 15 I CA -0.265 61.106 61.300 0.120 0.000 1.375 15 I CB 1.168 39.252 38.000 0.139 0.000 1.407 15 I HN 0.098 nan 8.210 nan 0.000 0.516 16 I N 4.266 124.898 120.570 0.102 0.000 4.770 16 I HA 0.084 4.255 4.170 0.001 0.000 0.327 16 I C 0.610 176.755 176.117 0.045 0.000 1.271 16 I CA 0.675 62.019 61.300 0.074 0.000 1.320 16 I CB 0.751 38.799 38.000 0.080 0.000 1.319 16 I HN 0.726 nan 8.210 nan 0.000 0.462 17 T N -2.763 111.814 114.554 0.039 0.000 2.778 17 T HA 0.241 4.592 4.350 0.001 0.000 0.293 17 T C 0.300 174.933 174.700 -0.112 0.000 1.144 17 T CA 0.059 62.141 62.100 -0.029 0.000 1.010 17 T CB 0.901 69.750 68.868 -0.033 0.000 1.325 17 T HN 0.192 nan 8.240 nan 0.000 0.515 18 D N 0.211 120.436 120.400 -0.292 0.000 2.347 18 D HA -0.056 4.584 4.640 0.001 0.000 0.215 18 D C 1.565 177.644 176.300 -0.369 0.000 0.976 18 D CA 1.034 54.605 54.000 -0.715 0.000 0.884 18 D CB -0.116 40.251 40.800 -0.722 0.000 0.915 18 D HN 0.534 nan 8.370 nan 0.000 0.526 19 S N -0.621 115.025 115.700 -0.089 0.000 2.556 19 S HA 0.094 4.564 4.470 0.001 0.000 0.216 19 S C 0.851 175.543 174.600 0.153 0.000 0.970 19 S CA -0.577 57.672 58.200 0.082 0.000 0.912 19 S CB 0.000 63.216 63.200 0.027 0.000 0.790 19 S HN -0.007 nan 8.310 nan 0.000 0.504 20 S N 1.931 117.716 115.700 0.142 0.000 2.558 20 S HA 0.210 4.681 4.470 0.001 0.000 0.293 20 S C 1.364 176.137 174.600 0.288 0.000 1.292 20 S CA -0.264 58.045 58.200 0.181 0.000 1.063 20 S CB 0.095 63.399 63.200 0.172 0.000 0.831 20 S HN 0.422 nan 8.310 nan 0.000 0.499 21 I N 2.406 123.099 120.570 0.204 0.000 2.264 21 I HA -0.280 3.890 4.170 0.001 0.000 0.248 21 I C 2.465 178.723 176.117 0.234 0.000 1.111 21 I CA 1.511 62.935 61.300 0.206 0.000 1.382 21 I CB -0.509 37.568 38.000 0.129 0.000 1.060 21 I HN 0.783 nan 8.210 nan 0.000 0.418 22 A N 0.326 123.256 122.820 0.184 0.000 2.019 22 A HA -0.236 4.084 4.320 0.001 0.000 0.219 22 A C 2.182 179.842 177.584 0.126 0.000 1.164 22 A CA 1.136 53.253 52.037 0.134 0.000 0.644 22 A CB -0.857 18.201 19.000 0.097 0.000 0.805 22 A HN 0.464 nan 8.150 nan 0.000 0.449 23 F N 0.385 120.366 119.950 0.051 0.000 2.134 23 F HA -0.207 4.320 4.527 0.001 0.000 0.299 23 F C 2.479 178.215 175.800 -0.107 0.000 1.097 23 F CA 2.175 60.146 58.000 -0.049 0.000 1.264 23 F CB -0.246 38.685 39.000 -0.116 0.000 1.001 23 F HN 0.403 nan 8.300 nan 0.000 0.479 24 H N -0.217 118.985 119.070 0.221 0.000 2.428 24 H HA -0.048 4.508 4.556 0.000 0.000 0.296 24 H C 2.485 177.825 175.328 0.020 0.000 1.062 24 H CA 1.759 57.883 56.048 0.127 0.000 1.350 24 H CB -0.285 29.564 29.762 0.144 0.000 1.403 24 H HN 0.335 nan 8.280 nan 0.000 0.533 25 I N 0.958 121.608 120.570 0.134 0.000 2.163 25 I HA -0.261 3.909 4.170 0.001 0.000 0.243 25 I C 2.887 178.995 176.117 -0.015 0.000 1.085 25 I CA 1.075 62.414 61.300 0.065 0.000 1.347 25 I CB -0.316 37.726 38.000 0.071 0.000 1.044 25 I HN 0.157 nan 8.210 nan 0.000 0.408 26 A N 0.772 123.538 122.820 -0.090 0.000 1.908 26 A HA -0.264 4.056 4.320 0.001 0.000 0.218 26 A C 2.446 179.907 177.584 -0.205 0.000 1.181 26 A CA 1.990 53.930 52.037 -0.163 0.000 0.627 26 A CB -0.706 18.148 19.000 -0.244 0.000 0.818 26 A HN 0.401 nan 8.150 nan 0.000 0.445 27 R N -0.302 120.021 120.500 -0.294 0.000 2.070 27 R HA -0.109 4.231 4.340 0.001 0.000 0.233 27 R C 1.884 178.129 176.300 -0.092 0.000 1.137 27 R CA 2.035 57.993 56.100 -0.237 0.000 0.945 27 R CB -0.525 29.629 30.300 -0.244 0.000 0.845 27 R HN 0.272 nan 8.270 nan 0.000 0.430 28 V N 1.350 121.243 119.914 -0.035 0.000 2.407 28 V HA -0.199 3.922 4.120 0.001 0.000 0.248 28 V C 2.558 178.650 176.094 -0.003 0.000 1.055 28 V CA 1.795 64.097 62.300 0.004 0.000 1.049 28 V CB -0.787 31.059 31.823 0.039 0.000 0.662 28 V HN 0.572 nan 8.190 nan 0.000 0.455 29 A N -0.609 122.202 122.820 -0.014 0.000 1.877 29 A HA -0.279 4.041 4.320 0.001 0.000 0.216 29 A C 2.213 179.788 177.584 -0.016 0.000 1.186 29 A CA 1.913 53.946 52.037 -0.007 0.000 0.620 29 A CB -0.490 18.503 19.000 -0.011 0.000 0.822 29 A HN 0.596 nan 8.150 nan 0.000 0.443 30 Q N -0.532 119.245 119.800 -0.040 0.000 2.084 30 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 30 Q C 1.918 177.905 176.000 -0.022 0.000 0.978 30 Q CA 1.640 57.420 55.803 -0.038 0.000 0.844 30 Q CB -0.241 28.459 28.738 -0.064 0.000 0.898 30 Q HN 0.770 nan 8.270 nan 0.000 0.426 31 E N 0.279 120.467 120.200 -0.021 0.000 2.209 31 E HA -0.177 4.173 4.350 0.001 0.000 0.196 31 E C 1.364 177.965 176.600 0.003 0.000 0.993 31 E CA 0.685 57.081 56.400 -0.007 0.000 0.819 31 E CB 0.140 29.839 29.700 -0.002 0.000 0.745 31 E HN 0.263 nan 8.360 nan 0.000 0.477 32 Q N -0.860 118.944 119.800 0.007 0.000 2.220 32 Q HA 0.141 4.481 4.340 0.001 0.000 0.205 32 Q C 0.812 176.825 176.000 0.020 0.000 0.865 32 Q CA 0.522 56.335 55.803 0.018 0.000 0.960 32 Q CB 1.535 30.290 28.738 0.028 0.000 1.097 32 Q HN 0.394 nan 8.270 nan 0.000 0.493 33 G N 0.407 109.214 108.800 0.011 0.000 2.159 33 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 33 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 33 G C 0.307 175.212 174.900 0.008 0.000 0.986 33 G CA -0.010 45.096 45.100 0.011 0.000 0.651 33 G HN 0.531 nan 8.290 nan 0.000 0.523 34 A N -0.054 122.769 122.820 0.005 0.000 2.371 34 A HA 0.675 4.995 4.320 0.001 0.000 0.257 34 A C 0.509 178.089 177.584 -0.008 0.000 1.089 34 A CA 0.638 52.676 52.037 0.002 0.000 0.794 34 A CB 0.610 19.612 19.000 0.003 0.000 1.029 34 A HN 0.819 nan 8.150 nan 0.000 0.488 35 Q N 2.404 122.200 119.800 -0.006 0.000 2.340 35 Q HA 0.565 4.905 4.340 0.001 0.000 0.259 35 Q C -1.504 174.487 176.000 -0.015 0.000 0.964 35 Q CA -0.325 55.471 55.803 -0.011 0.000 0.900 35 Q CB 0.552 29.286 28.738 -0.008 0.000 1.228 35 Q HN 0.717 nan 8.270 nan 0.000 0.449 36 L N 3.361 124.570 121.223 -0.022 0.000 2.334 36 L HA 0.635 4.975 4.340 0.001 0.000 0.275 36 L C -0.579 176.277 176.870 -0.023 0.000 1.036 36 L CA -1.179 53.646 54.840 -0.025 0.000 0.807 36 L CB 1.898 43.933 42.059 -0.040 0.000 1.231 36 L HN 0.410 nan 8.230 nan 0.000 0.438 37 V N 3.524 123.427 119.914 -0.019 0.000 2.487 37 V HA 0.454 4.574 4.120 0.001 0.000 0.298 37 V C -0.052 176.032 176.094 -0.016 0.000 1.028 37 V CA -0.456 61.834 62.300 -0.018 0.000 0.860 37 V CB 2.045 33.859 31.823 -0.015 0.000 0.991 37 V HN 0.491 nan 8.190 nan 0.000 0.427 38 L N 4.255 125.469 121.223 -0.015 0.000 2.331 38 L HA 0.799 5.140 4.340 0.001 0.000 0.275 38 L C 0.335 177.204 176.870 -0.001 0.000 1.022 38 L CA -0.412 54.423 54.840 -0.009 0.000 0.812 38 L CB 2.108 44.161 42.059 -0.010 0.000 1.257 38 L HN 0.765 nan 8.230 nan 0.000 0.435 39 T N -1.209 113.349 114.554 0.008 0.000 2.887 39 T HA 0.833 5.183 4.350 0.001 0.000 0.288 39 T C -0.258 174.466 174.700 0.039 0.000 1.021 39 T CA -0.704 61.407 62.100 0.019 0.000 1.000 39 T CB 2.096 70.975 68.868 0.019 0.000 1.034 39 T HN 0.793 nan 8.240 nan 0.000 0.467 40 G N 0.928 109.764 108.800 0.059 0.000 2.659 40 G HA2 0.603 4.563 3.960 0.001 0.000 0.296 40 G HA3 0.603 4.563 3.960 0.001 0.000 0.296 40 G C -2.017 172.976 174.900 0.155 0.000 1.369 40 G CA -0.847 44.306 45.100 0.087 0.000 0.937 40 G HN 0.744 nan 8.290 nan 0.000 0.485 41 F N 1.856 121.803 119.950 -0.005 0.000 2.426 41 F HA 0.532 5.059 4.527 -0.000 0.000 0.348 41 F C 0.739 176.529 175.800 -0.017 0.000 1.124 41 F CA -0.495 57.499 58.000 -0.009 0.000 1.008 41 F CB 1.617 40.593 39.000 -0.039 0.000 1.139 41 F HN 0.777 nan 8.300 nan 0.000 0.452 42 D N 2.524 122.593 120.400 -0.551 0.000 4.195 42 D HA -0.259 4.381 4.640 0.001 0.000 0.198 42 D C 0.146 176.258 176.300 -0.312 0.000 1.063 42 D CA 1.781 55.386 54.000 -0.658 0.000 2.321 42 D CB -0.626 39.437 40.800 -1.229 0.000 1.163 42 D HN 0.639 nan 8.370 nan 0.000 0.415 43 R N 1.338 121.685 120.500 -0.255 0.000 3.701 43 R HA 0.195 4.535 4.340 0.001 0.000 0.210 43 R C 0.993 177.245 176.300 -0.080 0.000 1.598 43 R CA -0.303 55.714 56.100 -0.138 0.000 1.427 43 R CB 0.084 30.318 30.300 -0.109 0.000 1.339 43 R HN 0.365 nan 8.270 nan 0.000 0.720 44 L N 0.959 122.139 121.223 -0.071 0.000 2.141 44 L HA -0.079 4.261 4.340 0.001 0.000 0.209 44 L C 2.219 179.073 176.870 -0.027 0.000 1.094 44 L CA 1.633 56.449 54.840 -0.039 0.000 0.763 44 L CB -0.513 41.523 42.059 -0.037 0.000 0.908 44 L HN 0.385 nan 8.230 nan 0.000 0.437 45 R N -0.501 119.979 120.500 -0.032 0.000 2.075 45 R HA -0.177 4.164 4.340 0.001 0.000 0.232 45 R C 2.146 178.435 176.300 -0.017 0.000 1.126 45 R CA 0.990 57.076 56.100 -0.023 0.000 0.963 45 R CB -0.498 29.786 30.300 -0.026 0.000 0.858 45 R HN 0.170 nan 8.270 nan 0.000 0.435 46 L N 1.318 122.527 121.223 -0.023 0.000 2.012 46 L HA -0.149 4.191 4.340 0.001 0.000 0.210 46 L C 1.946 178.815 176.870 -0.001 0.000 1.073 46 L CA 1.746 56.576 54.840 -0.016 0.000 0.748 46 L CB -0.347 41.698 42.059 -0.024 0.000 0.891 46 L HN 0.117 nan 8.230 nan 0.000 0.431 47 I N -0.769 119.803 120.570 0.003 0.000 2.226 47 I HA -0.277 3.893 4.170 0.001 0.000 0.245 47 I C 2.575 178.712 176.117 0.034 0.000 1.100 47 I CA 1.350 62.666 61.300 0.027 0.000 1.374 47 I CB -0.436 37.581 38.000 0.028 0.000 1.057 47 I HN 0.403 nan 8.210 nan 0.000 0.413 48 Q N 1.363 121.173 119.800 0.016 0.000 2.061 48 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 48 Q C 2.327 178.341 176.000 0.024 0.000 0.984 48 Q CA 1.764 57.577 55.803 0.016 0.000 0.846 48 Q CB -0.365 28.375 28.738 0.003 0.000 0.902 48 Q HN 0.227 nan 8.270 nan 0.000 0.421 49 R N -0.139 120.371 120.500 0.016 0.000 2.081 49 R HA -0.120 4.221 4.340 0.001 0.000 0.235 49 R C 1.948 178.266 176.300 0.031 0.000 1.131 49 R CA 1.493 57.602 56.100 0.015 0.000 0.960 49 R CB -0.363 29.938 30.300 0.001 0.000 0.856 49 R HN 0.367 nan 8.270 nan 0.000 0.436 50 I N 1.080 121.674 120.570 0.040 0.000 2.226 50 I HA -0.220 3.951 4.170 0.001 0.000 0.245 50 I C 2.362 178.594 176.117 0.190 0.000 1.100 50 I CA 2.020 63.360 61.300 0.066 0.000 1.374 50 I CB -1.610 36.424 38.000 0.055 0.000 1.057 50 I HN 0.303 nan 8.210 nan 0.000 0.413 51 T N -2.644 112.006 114.554 0.161 0.000 3.085 51 T HA -0.051 4.299 4.350 0.001 0.000 0.263 51 T C 1.356 176.108 174.700 0.087 0.000 1.127 51 T CA 0.455 62.645 62.100 0.151 0.000 1.103 51 T CB -0.281 68.623 68.868 0.061 0.000 0.921 51 T HN 0.145 nan 8.240 nan 0.000 0.510 52 D N 1.736 122.178 120.400 0.071 0.000 2.228 52 D HA -0.072 4.568 4.640 0.001 0.000 0.203 52 D C 2.059 178.395 176.300 0.060 0.000 0.988 52 D CA 0.841 54.868 54.000 0.046 0.000 0.864 52 D CB -0.171 40.648 40.800 0.032 0.000 0.928 52 D HN 0.305 nan 8.370 nan 0.000 0.469 53 R N -0.192 120.378 120.500 0.117 0.000 2.276 53 R HA 0.171 4.512 4.340 0.001 0.000 0.203 53 R C 0.620 177.004 176.300 0.140 0.000 1.017 53 R CA -0.081 56.105 56.100 0.145 0.000 1.010 53 R CB -0.270 30.143 30.300 0.190 0.000 0.900 53 R HN 0.186 nan 8.270 nan 0.000 0.469 54 L N 1.404 122.659 121.223 0.053 0.000 2.483 54 L HA 0.038 4.379 4.340 0.001 0.000 0.276 54 L C -1.149 175.692 176.870 -0.049 0.000 1.213 54 L CA -1.164 53.614 54.840 -0.105 0.000 0.843 54 L CB 0.391 42.324 42.059 -0.209 0.000 1.107 54 L HN -0.017 nan 8.230 nan 0.000 0.487 55 P HA -0.106 nan 4.420 nan 0.000 0.219 55 P C -0.271 177.012 177.300 -0.028 0.000 1.146 55 P CA 1.033 64.114 63.100 -0.032 0.000 0.808 55 P CB 0.268 31.946 31.700 -0.037 0.000 0.779 56 A N -2.443 120.352 122.820 -0.042 0.000 2.479 56 A HA 0.672 4.992 4.320 0.001 0.000 0.296 56 A C -0.210 177.355 177.584 -0.033 0.000 1.121 56 A CA -0.613 51.405 52.037 -0.031 0.000 0.743 56 A CB 0.726 19.708 19.000 -0.029 0.000 1.323 56 A HN -0.006 nan 8.150 nan 0.000 0.415 57 K N -0.269 120.118 120.400 -0.023 0.000 2.258 57 K HA 0.725 5.045 4.320 0.001 0.000 0.264 57 K C 0.028 176.613 176.600 -0.025 0.000 1.007 57 K CA 0.106 56.381 56.287 -0.020 0.000 0.941 57 K CB 0.678 nan 32.500 nan 0.000 0.966 57 K HN 2.457 nan 8.250 nan 0.000 0.480 58 A N 2.453 125.258 122.820 -0.024 0.000 2.513 58 A HA 0.659 4.979 4.320 0.001 0.000 0.296 58 A C -2.981 174.592 177.584 -0.019 0.000 1.052 58 A CA -1.374 50.648 52.037 -0.025 0.000 0.714 58 A CB 1.154 20.132 19.000 -0.037 0.000 1.279 58 A HN 0.596 nan 8.150 nan 0.000 0.397 59 P HA 0.344 nan 4.420 nan 0.000 0.265 59 P C -0.833 176.459 177.300 -0.015 0.000 1.193 59 P CA 0.001 63.092 63.100 -0.015 0.000 0.765 59 P CB 0.458 32.148 31.700 -0.016 0.000 0.823 60 L N 4.522 125.737 121.223 -0.013 0.000 2.319 60 L HA 0.412 4.752 4.340 0.001 0.000 0.281 60 L C -1.200 175.660 176.870 -0.016 0.000 1.005 60 L CA -0.249 54.585 54.840 -0.011 0.000 0.828 60 L CB 0.571 42.627 42.059 -0.005 0.000 1.227 60 L HN 0.207 nan 8.230 nan 0.000 0.415 61 L N 3.778 124.991 121.223 -0.016 0.000 2.325 61 L HA 0.540 4.880 4.340 0.001 0.000 0.278 61 L C 0.117 176.973 176.870 -0.023 0.000 1.023 61 L CA -0.684 54.139 54.840 -0.028 0.000 0.811 61 L CB 1.765 43.807 42.059 -0.029 0.000 1.249 61 L HN 0.600 nan 8.230 nan 0.000 0.431 62 E N 2.658 122.826 120.200 -0.055 0.000 2.313 62 E HA 0.379 4.729 4.350 0.001 0.000 0.276 62 E C -1.441 175.149 176.600 -0.017 0.000 1.031 62 E CA -0.605 55.772 56.400 -0.039 0.000 0.857 62 E CB 1.272 30.914 29.700 -0.097 0.000 1.040 62 E HN 0.369 nan 8.360 nan 0.000 0.408 63 L N 5.278 126.586 121.223 0.141 0.000 2.568 63 L HA 0.294 4.634 4.340 0.001 0.000 0.262 63 L C -1.670 175.396 176.870 0.326 0.000 0.980 63 L CA -0.541 54.446 54.840 0.245 0.000 0.882 63 L CB 1.684 43.809 42.059 0.111 0.000 1.198 63 L HN 0.455 nan 8.230 nan 0.000 0.425 64 D N 3.598 124.284 120.400 0.477 0.000 2.347 64 D HA 0.140 4.781 4.640 0.001 0.000 0.235 64 D C 0.883 177.136 176.300 -0.079 0.000 1.149 64 D CA -0.009 54.070 54.000 0.131 0.000 0.850 64 D CB 1.836 42.658 40.800 0.036 0.000 1.061 64 D HN 0.370 nan 8.370 nan 0.000 0.487 65 V N 4.063 123.871 119.914 -0.177 0.000 3.078 65 V HA -0.155 3.965 4.120 0.001 0.000 0.265 65 V C 1.853 177.849 176.094 -0.163 0.000 1.122 65 V CA 1.560 63.791 62.300 -0.115 0.000 1.141 65 V CB -0.291 31.463 31.823 -0.114 0.000 0.735 65 V HN 0.619 nan 8.190 nan 0.000 0.498 66 Q N -0.609 119.004 119.800 -0.313 0.000 2.360 66 Q HA 0.090 4.430 4.340 0.001 0.000 0.202 66 Q C 0.647 176.558 176.000 -0.149 0.000 0.915 66 Q CA -0.140 55.442 55.803 -0.368 0.000 0.943 66 Q CB 0.155 28.613 28.738 -0.465 0.000 1.064 66 Q HN 0.453 nan 8.270 nan 0.000 0.511 67 N N 1.456 120.051 118.700 -0.175 0.000 2.439 67 N HA -0.004 4.737 4.740 0.001 0.000 0.249 67 N C 0.507 175.991 175.510 -0.043 0.000 1.003 67 N CA 0.152 53.080 53.050 -0.204 0.000 0.942 67 N CB 1.047 39.142 38.487 -0.653 0.000 1.115 67 N HN 0.007 nan 8.380 nan 0.000 0.505 68 E N 2.960 123.170 120.200 0.017 0.000 2.118 68 E HA -0.194 4.156 4.350 0.001 0.000 0.195 68 E C 0.825 177.473 176.600 0.080 0.000 0.992 68 E CA 1.381 57.819 56.400 0.064 0.000 0.804 68 E CB 0.249 29.984 29.700 0.059 0.000 0.741 68 E HN 0.725 nan 8.360 nan 0.000 0.458 69 E N -0.084 120.168 120.200 0.087 0.000 2.072 69 E HA -0.152 4.198 4.350 0.001 0.000 0.191 69 E C 2.109 178.826 176.600 0.196 0.000 0.985 69 E CA 0.708 57.185 56.400 0.128 0.000 0.801 69 E CB -0.254 29.529 29.700 0.139 0.000 0.750 69 E HN 0.542 nan 8.360 nan 0.000 0.452 70 H N 0.425 119.512 119.070 0.028 0.000 2.353 70 H HA -0.100 4.457 4.556 0.001 0.000 0.300 70 H C 2.350 177.692 175.328 0.023 0.000 1.090 70 H CA 0.826 56.890 56.048 0.026 0.000 1.327 70 H CB 0.055 29.836 29.762 0.033 0.000 1.383 70 H HN 0.110 nan 8.280 nan 0.000 0.508 71 L N 0.218 121.541 121.223 0.167 0.000 2.072 71 L HA -0.101 4.239 4.340 0.001 0.000 0.205 71 L C 2.936 179.844 176.870 0.064 0.000 1.079 71 L CA 0.672 55.570 54.840 0.096 0.000 0.752 71 L CB -0.339 41.773 42.059 0.088 0.000 0.906 71 L HN 0.260 nan 8.230 nan 0.000 0.436 72 A N -0.066 122.796 122.820 0.069 0.000 1.972 72 A HA -0.199 4.122 4.320 0.001 0.000 0.219 72 A C 2.413 180.018 177.584 0.035 0.000 1.169 72 A CA 2.044 54.110 52.037 0.048 0.000 0.635 72 A CB -0.511 18.519 19.000 0.050 0.000 0.810 72 A HN 0.519 nan 8.150 nan 0.000 0.446 73 S N -1.359 114.364 115.700 0.038 0.000 2.535 73 S HA 0.121 4.591 4.470 0.001 0.000 0.214 73 S C 1.577 176.179 174.600 0.004 0.000 0.980 73 S CA 0.540 58.749 58.200 0.016 0.000 0.907 73 S CB -0.250 62.954 63.200 0.007 0.000 0.790 73 S HN 0.321 nan 8.310 nan 0.000 0.510 74 L N 2.596 123.826 121.223 0.011 0.000 1.989 74 L HA 0.073 4.413 4.340 0.001 0.000 0.211 74 L C 2.668 179.533 176.870 -0.009 0.000 1.071 74 L CA 2.049 56.890 54.840 0.000 0.000 0.749 74 L CB -1.256 40.810 42.059 0.011 0.000 0.890 74 L HN 0.355 nan 8.230 nan 0.000 0.431 75 A N -0.600 122.214 122.820 -0.009 0.000 1.908 75 A HA -0.127 4.194 4.320 0.001 0.000 0.218 75 A C 2.347 179.925 177.584 -0.010 0.000 1.181 75 A CA 1.765 53.794 52.037 -0.014 0.000 0.627 75 A CB -1.661 17.331 19.000 -0.014 0.000 0.818 75 A HN 0.564 nan 8.150 nan 0.000 0.445 76 G N -0.585 108.211 108.800 -0.006 0.000 2.421 76 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 76 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 76 G C 1.760 176.653 174.900 -0.011 0.000 1.171 76 G CA 0.885 45.981 45.100 -0.006 0.000 0.775 76 G HN 0.588 nan 8.290 nan 0.000 0.543 77 R N -0.175 120.316 120.500 -0.015 0.000 2.096 77 R HA -0.009 4.331 4.340 0.001 0.000 0.235 77 R C 2.629 178.917 176.300 -0.019 0.000 1.127 77 R CA 1.100 57.188 56.100 -0.021 0.000 0.968 77 R CB -0.550 29.731 30.300 -0.031 0.000 0.861 77 R HN 0.311 nan 8.270 nan 0.000 0.440 78 V N 0.693 120.597 119.914 -0.017 0.000 2.358 78 V HA -0.229 3.892 4.120 0.001 0.000 0.246 78 V C 2.174 178.260 176.094 -0.014 0.000 1.047 78 V CA 2.186 64.476 62.300 -0.016 0.000 1.035 78 V CB -0.618 31.194 31.823 -0.018 0.000 0.658 78 V HN 0.386 nan 8.190 nan 0.000 0.452 79 T N -0.504 114.043 114.554 -0.012 0.000 2.684 79 T HA -0.269 4.081 4.350 0.001 0.000 0.267 79 T C 1.872 176.567 174.700 -0.008 0.000 1.036 79 T CA 1.871 63.965 62.100 -0.009 0.000 1.148 79 T CB -0.276 68.589 68.868 -0.006 0.000 0.863 79 T HN 0.613 nan 8.240 nan 0.000 0.436 80 E N 0.795 120.990 120.200 -0.010 0.000 2.097 80 E HA -0.189 4.161 4.350 0.001 0.000 0.196 80 E C 2.320 178.913 176.600 -0.011 0.000 1.000 80 E CA 1.178 57.572 56.400 -0.010 0.000 0.804 80 E CB -0.195 29.498 29.700 -0.012 0.000 0.740 80 E HN 0.508 nan 8.360 nan 0.000 0.454 81 A N 0.807 123.620 122.820 -0.012 0.000 1.968 81 A HA -0.081 4.239 4.320 0.001 0.000 0.217 81 A C 2.097 179.674 177.584 -0.011 0.000 1.169 81 A CA 1.304 53.334 52.037 -0.013 0.000 0.638 81 A CB -0.479 18.512 19.000 -0.015 0.000 0.812 81 A HN 0.501 nan 8.150 nan 0.000 0.446 82 I N -4.977 115.587 120.570 -0.010 0.000 3.941 82 I HA 0.528 4.699 4.170 0.001 0.000 0.321 82 I C 0.828 176.941 176.117 -0.006 0.000 1.284 82 I CA 0.315 61.610 61.300 -0.008 0.000 1.226 82 I CB 0.066 38.061 38.000 -0.009 0.000 1.045 82 I HN 0.358 nan 8.210 nan 0.000 0.420 83 G N 2.093 110.889 108.800 -0.006 0.000 3.225 83 G HA2 0.184 4.144 3.960 0.001 0.000 0.686 83 G HA3 0.184 4.144 3.960 0.001 0.000 0.686 83 G C -0.095 174.803 174.900 -0.003 0.000 1.105 83 G CA -0.614 44.483 45.100 -0.004 0.000 0.831 83 G HN 0.777 nan 8.290 nan 0.000 0.578 84 A N 1.050 123.869 122.820 -0.002 0.000 2.603 84 A HA 0.601 4.921 4.320 0.001 0.000 0.235 84 A C 2.193 179.777 177.584 0.000 0.000 1.035 84 A CA 2.598 54.634 52.037 -0.001 0.000 0.755 84 A CB -0.002 18.998 19.000 -0.000 0.000 0.954 84 A HN 3.010 nan 8.150 nan 0.000 0.511 85 G N 1.943 110.744 108.800 0.002 0.000 2.225 85 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 85 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 85 G C 0.098 175.000 174.900 0.003 0.000 0.988 85 G CA 0.553 45.655 45.100 0.003 0.000 0.625 85 G HN 1.030 nan 8.290 nan 0.000 0.527 86 N N 0.367 119.067 118.700 0.001 0.000 2.443 86 N HA 0.618 5.359 4.740 0.001 0.000 0.295 86 N C -0.144 175.366 175.510 -0.000 0.000 1.076 86 N CA -0.480 52.571 53.050 0.000 0.000 0.919 86 N CB 1.278 39.764 38.487 -0.001 0.000 1.176 86 N HN 0.239 nan 8.380 nan 0.000 0.487 87 K N 0.963 121.363 120.400 0.000 0.000 2.352 87 K HA 0.495 4.815 4.320 0.001 0.000 0.240 87 K C -0.735 175.861 176.600 -0.006 0.000 1.017 87 K CA -0.827 55.459 56.287 -0.003 0.000 0.851 87 K CB 1.666 34.168 32.500 0.003 0.000 1.261 87 K HN 0.211 nan 8.250 nan 0.000 0.451 88 L N 1.479 122.695 121.223 -0.013 0.000 2.417 88 L HA 0.083 4.424 4.340 0.001 0.000 0.268 88 L C 0.671 177.534 176.870 -0.012 0.000 1.158 88 L CA 0.120 54.951 54.840 -0.015 0.000 0.819 88 L CB 0.457 42.501 42.059 -0.025 0.000 1.112 88 L HN 0.670 nan 8.230 nan 0.000 0.458 89 D N 1.284 121.680 120.400 -0.007 0.000 2.392 89 D HA 0.163 4.804 4.640 0.001 0.000 0.206 89 D C 0.579 176.878 176.300 -0.001 0.000 1.046 89 D CA 0.373 54.371 54.000 -0.003 0.000 0.865 89 D CB 1.323 42.124 40.800 0.002 0.000 0.969 89 D HN 0.673 nan 8.370 nan 0.000 0.509 90 G N 0.238 109.037 108.800 -0.002 0.000 2.706 90 G HA2 0.501 4.461 3.960 0.001 0.000 0.297 90 G HA3 0.501 4.461 3.960 0.001 0.000 0.297 90 G C -1.453 173.447 174.900 -0.000 0.000 1.403 90 G CA -0.324 44.779 45.100 0.005 0.000 0.954 90 G HN -0.075 nan 8.290 nan 0.000 0.500 91 V N 1.027 120.945 119.914 0.006 0.000 2.623 91 V HA 0.527 4.647 4.120 0.001 0.000 0.304 91 V C -0.516 175.608 176.094 0.051 0.000 1.054 91 V CA -0.719 61.586 62.300 0.008 0.000 0.882 91 V CB 1.841 33.647 31.823 -0.029 0.000 1.002 91 V HN 0.644 nan 8.190 nan 0.000 0.424 92 V N 4.280 124.233 119.914 0.064 0.000 2.357 92 V HA 0.400 4.520 4.120 0.001 0.000 0.284 92 V C -0.228 175.951 176.094 0.142 0.000 1.018 92 V CA -0.591 61.774 62.300 0.109 0.000 0.841 92 V CB 1.418 33.288 31.823 0.079 0.000 0.991 92 V HN 0.890 nan 8.190 nan 0.000 0.437 93 H N 3.971 123.115 119.070 0.123 0.000 2.640 93 H HA 0.397 4.953 4.556 0.000 0.000 0.297 93 H C -0.338 175.071 175.328 0.135 0.000 1.073 93 H CA 0.026 56.163 56.048 0.148 0.000 1.305 93 H CB 1.576 31.512 29.762 0.290 0.000 1.404 93 H HN 0.598 nan 8.280 nan 0.000 0.459 94 S N 7.164 122.840 115.700 -0.039 0.000 2.327 94 S HA 0.374 4.844 4.470 0.001 0.000 0.203 94 S C -0.569 174.003 174.600 -0.047 0.000 1.326 94 S CA -0.551 57.671 58.200 0.037 0.000 1.248 94 S CB -0.691 62.549 63.200 0.066 0.000 1.199 94 S HN 0.585 nan 8.310 nan 0.000 0.422 95 I N 1.667 122.141 120.570 -0.161 0.000 2.498 95 I HA 0.696 4.867 4.170 0.001 0.000 0.290 95 I C 0.273 176.433 176.117 0.071 0.000 1.032 95 I CA -0.747 60.470 61.300 -0.139 0.000 1.073 95 I CB 2.193 39.960 38.000 -0.388 0.000 1.251 95 I HN 0.475 nan 8.210 nan 0.000 0.426 96 G N 5.261 114.123 108.800 0.103 0.000 2.742 96 G HA2 0.697 4.657 3.960 0.001 0.000 0.296 96 G HA3 0.697 4.657 3.960 0.001 0.000 0.296 96 G C -2.103 172.934 174.900 0.229 0.000 1.436 96 G CA -0.391 44.807 45.100 0.164 0.000 0.928 96 G HN 0.378 nan 8.290 nan 0.000 0.520 97 F N 1.333 121.305 119.950 0.036 0.000 2.672 97 F HA 0.798 5.325 4.527 -0.001 0.000 0.311 97 F C -1.546 174.277 175.800 0.038 0.000 1.113 97 F CA -1.100 56.913 58.000 0.022 0.000 0.996 97 F CB 2.506 41.493 39.000 -0.022 0.000 1.286 97 F HN 0.647 nan 8.300 nan 0.000 0.441 98 M N 7.332 126.390 119.600 -0.903 0.000 2.277 98 M HA 0.567 5.048 4.480 0.001 0.000 0.282 98 M C -2.887 172.836 176.300 -0.961 0.000 1.074 98 M CA -2.072 52.839 55.300 -0.649 0.000 0.954 98 M CB 1.961 34.435 32.600 -0.210 0.000 1.672 98 M HN 0.241 nan 8.290 nan 0.000 0.471 99 P HA 0.089 nan 4.420 nan 0.000 0.266 99 P C -0.126 177.049 177.300 -0.208 0.000 1.193 99 P CA 0.170 63.080 63.100 -0.317 0.000 0.770 99 P CB 0.462 32.111 31.700 -0.085 0.000 0.836 100 Q N 0.805 120.535 119.800 -0.116 0.000 2.181 100 Q HA -0.172 4.169 4.340 0.001 0.000 0.205 100 Q C 1.738 177.716 176.000 -0.036 0.000 0.980 100 Q CA 2.113 57.875 55.803 -0.070 0.000 0.862 100 Q CB -0.686 28.035 28.738 -0.028 0.000 0.905 100 Q HN 0.665 nan 8.270 nan 0.000 0.429 101 T N -2.794 111.740 114.554 -0.033 0.000 2.929 101 T HA -0.074 4.276 4.350 0.001 0.000 0.271 101 T C 1.612 176.323 174.700 0.018 0.000 1.085 101 T CA 1.078 63.170 62.100 -0.012 0.000 1.125 101 T CB -0.221 68.626 68.868 -0.035 0.000 0.874 101 T HN 0.340 nan 8.240 nan 0.000 0.494 102 G N 0.142 108.948 108.800 0.010 0.000 3.189 102 G HA2 0.551 4.512 3.960 0.001 0.000 0.225 102 G HA3 0.551 4.512 3.960 0.001 0.000 0.225 102 G C 0.218 175.254 174.900 0.228 0.000 1.159 102 G CA -0.454 44.739 45.100 0.155 0.000 0.763 102 G HN 0.454 nan 8.290 nan 0.000 0.549 103 M N -1.543 118.116 119.600 0.098 0.000 2.716 103 M HA 0.570 5.051 4.480 0.001 0.000 0.278 103 M C 0.703 177.016 176.300 0.021 0.000 1.281 103 M CA -0.064 55.270 55.300 0.057 0.000 0.814 103 M CB 1.979 34.564 32.600 -0.024 0.000 1.719 103 M HN 0.304 nan 8.290 nan 0.000 0.457 104 G N 1.116 109.902 108.800 -0.022 0.000 2.539 104 G HA2 -0.226 3.734 3.960 0.001 0.000 0.256 104 G HA3 -0.226 3.734 3.960 0.001 0.000 0.256 104 G C 0.183 175.082 174.900 -0.001 0.000 1.233 104 G CA 0.060 45.139 45.100 -0.035 0.000 0.936 104 G HN 1.001 nan 8.290 nan 0.000 0.571 105 I N 1.044 121.614 120.570 -0.000 0.000 3.251 105 I HA 0.140 4.310 4.170 0.001 0.000 0.277 105 I C 0.744 176.879 176.117 0.030 0.000 1.268 105 I CA 1.134 62.441 61.300 0.012 0.000 1.449 105 I CB -1.436 36.567 38.000 0.005 0.000 1.083 105 I HN 0.541 nan 8.210 nan 0.000 0.464 106 N N 4.013 122.736 118.700 0.038 0.000 2.411 106 N HA 0.052 4.793 4.740 0.001 0.000 0.261 106 N C -2.239 173.324 175.510 0.088 0.000 1.248 106 N CA -0.911 52.174 53.050 0.057 0.000 0.885 106 N CB 0.534 39.054 38.487 0.054 0.000 1.062 106 N HN 0.090 nan 8.380 nan 0.000 0.471 107 P HA -0.073 nan 4.420 nan 0.000 0.264 107 P C 0.408 177.816 177.300 0.180 0.000 1.183 107 P CA 0.003 63.169 63.100 0.110 0.000 0.763 107 P CB 0.284 32.054 31.700 0.117 0.000 0.807 108 F N 3.462 123.401 119.950 -0.019 0.000 2.087 108 F HA -0.250 4.278 4.527 0.002 0.000 0.299 108 F C 1.627 177.639 175.800 0.354 0.000 1.100 108 F CA 1.774 59.797 58.000 0.039 0.000 1.226 108 F CB -0.439 38.386 39.000 -0.291 0.000 0.983 108 F HN 0.189 nan 8.300 nan 0.000 0.479 109 F N 0.517 120.635 119.950 0.281 0.000 2.451 109 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 109 F C 1.964 177.828 175.800 0.106 0.000 1.101 109 F CA 0.897 59.011 58.000 0.190 0.000 1.436 109 F CB -1.057 38.055 39.000 0.187 0.000 1.074 109 F HN 0.017 nan 8.300 nan 0.000 0.553 110 D N -0.195 120.365 120.400 0.267 0.000 2.339 110 D HA 0.136 4.776 4.640 0.001 0.000 0.217 110 D C 0.939 177.275 176.300 0.060 0.000 1.050 110 D CA 0.219 54.306 54.000 0.144 0.000 0.856 110 D CB -0.156 40.716 40.800 0.119 0.000 0.922 110 D HN 0.034 nan 8.370 nan 0.000 0.518 111 A N 2.120 124.960 122.820 0.033 0.000 2.444 111 A HA 0.374 4.695 4.320 0.001 0.000 0.273 111 A C -2.182 175.269 177.584 -0.222 0.000 1.136 111 A CA -0.938 51.013 52.037 -0.145 0.000 0.799 111 A CB -0.008 18.781 19.000 -0.352 0.000 1.081 111 A HN -0.081 nan 8.150 nan 0.000 0.509 112 P HA 0.059 nan 4.420 nan 0.000 0.271 112 P C 0.384 177.575 177.300 -0.182 0.000 1.216 112 P CA -0.130 62.898 63.100 -0.120 0.000 0.776 112 P CB 0.336 31.988 31.700 -0.080 0.000 0.881 113 Y N 3.542 123.706 120.300 -0.227 0.000 2.207 113 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 113 Y C 2.288 178.070 175.900 -0.197 0.000 1.156 113 Y CA 2.166 60.112 58.100 -0.256 0.000 1.182 113 Y CB -0.909 37.441 38.460 -0.184 0.000 0.979 113 Y HN 0.446 nan 8.280 nan 0.000 0.521 114 A N -0.039 122.656 122.820 -0.209 0.000 1.940 114 A HA -0.220 4.101 4.320 0.001 0.000 0.219 114 A C 1.951 179.376 177.584 -0.264 0.000 1.176 114 A CA 2.125 54.027 52.037 -0.225 0.000 0.631 114 A CB -0.761 18.186 19.000 -0.089 0.000 0.814 114 A HN 0.517 nan 8.150 nan 0.000 0.446 115 D N -0.429 119.825 120.400 -0.243 0.000 2.103 115 D HA -0.073 4.567 4.640 0.001 0.000 0.199 115 D C 2.122 178.247 176.300 -0.292 0.000 0.978 115 D CA 1.375 55.252 54.000 -0.206 0.000 0.829 115 D CB -0.568 40.128 40.800 -0.173 0.000 0.981 115 D HN 0.191 nan 8.370 nan 0.000 0.464 116 V N 0.774 120.401 119.914 -0.478 0.000 2.287 116 V HA -0.247 3.874 4.120 0.001 0.000 0.248 116 V C 2.574 178.402 176.094 -0.443 0.000 1.053 116 V CA 2.010 63.989 62.300 -0.535 0.000 1.027 116 V CB -0.654 30.654 31.823 -0.859 0.000 0.646 116 V HN 0.201 nan 8.190 nan 0.000 0.447 117 S N -0.733 114.541 115.700 -0.710 0.000 2.382 117 S HA -0.270 4.200 4.470 0.001 0.000 0.228 117 S C 2.123 176.609 174.600 -0.189 0.000 1.027 117 S CA 2.105 59.974 58.200 -0.552 0.000 0.991 117 S CB -0.284 62.450 63.200 -0.777 0.000 0.823 117 S HN 0.640 nan 8.310 nan 0.000 0.469 118 K N 0.174 120.493 120.400 -0.136 0.000 2.026 118 K HA -0.057 4.263 4.320 0.001 0.000 0.208 118 K C 2.160 178.817 176.600 0.096 0.000 1.048 118 K CA 1.518 57.816 56.287 0.018 0.000 0.929 118 K CB -0.896 31.629 32.500 0.042 0.000 0.713 118 K HN 0.425 nan 8.250 nan 0.000 0.439 119 G N 1.203 110.036 108.800 0.055 0.000 2.418 119 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 119 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 119 G C 1.497 176.472 174.900 0.124 0.000 1.158 119 G CA 0.872 46.029 45.100 0.094 0.000 0.771 119 G HN 0.290 nan 8.290 nan 0.000 0.545 120 I N -0.393 120.231 120.570 0.091 0.000 2.394 120 I HA -0.117 4.053 4.170 0.001 0.000 0.251 120 I C 2.385 178.626 176.117 0.208 0.000 1.136 120 I CA 1.058 62.440 61.300 0.137 0.000 1.425 120 I CB -0.360 37.700 38.000 0.101 0.000 1.079 120 I HN 0.319 nan 8.210 nan 0.000 0.425 121 H N 1.268 120.371 119.070 0.055 0.000 2.293 121 H HA -0.152 4.404 4.556 0.000 0.000 0.300 121 H C 2.430 177.849 175.328 0.152 0.000 1.082 121 H CA 1.761 57.855 56.048 0.078 0.000 1.308 121 H CB 0.207 29.957 29.762 -0.021 0.000 1.375 121 H HN 0.182 nan 8.280 nan 0.000 0.495 122 I N -0.163 120.531 120.570 0.207 0.000 2.353 122 I HA -0.191 3.979 4.170 0.001 0.000 0.248 122 I C 2.182 178.425 176.117 0.211 0.000 1.119 122 I CA 1.014 62.375 61.300 0.102 0.000 1.417 122 I CB -0.023 37.993 38.000 0.027 0.000 1.078 122 I HN 0.233 nan 8.210 nan 0.000 0.421 123 S N -0.093 115.743 115.700 0.227 0.000 2.470 123 S HA 0.213 4.683 4.470 0.001 0.000 0.222 123 S C 1.690 176.420 174.600 0.216 0.000 1.024 123 S CA 0.797 59.136 58.200 0.231 0.000 0.931 123 S CB 0.464 63.775 63.200 0.185 0.000 0.791 123 S HN 0.504 nan 8.310 nan 0.000 0.513 124 A N -0.234 122.715 122.820 0.215 0.000 1.989 124 A HA 0.344 4.664 4.320 0.001 0.000 0.201 124 A C 1.602 179.309 177.584 0.205 0.000 1.720 124 A CA -0.026 52.111 52.037 0.166 0.000 0.956 124 A CB -1.009 18.084 19.000 0.155 0.000 1.094 124 A HN 0.363 nan 8.150 nan 0.000 0.561 125 Y N 2.403 122.785 120.300 0.137 0.000 2.207 125 Y HA -0.251 4.299 4.550 0.001 0.000 0.287 125 Y C 2.736 178.732 175.900 0.159 0.000 1.156 125 Y CA 2.408 60.579 58.100 0.118 0.000 1.182 125 Y CB -0.043 38.452 38.460 0.059 0.000 0.979 125 Y HN 0.409 nan 8.280 nan 0.000 0.521 126 S N -1.128 114.760 115.700 0.314 0.000 2.469 126 S HA -0.274 4.197 4.470 0.001 0.000 0.238 126 S C 1.863 176.556 174.600 0.155 0.000 0.998 126 S CA 1.025 59.376 58.200 0.252 0.000 0.957 126 S CB -1.190 62.213 63.200 0.338 0.000 0.764 126 S HN 0.653 nan 8.310 nan 0.000 0.514 127 Y N 2.414 122.639 120.300 -0.124 0.000 2.181 127 Y HA 0.049 4.599 4.550 0.000 0.000 0.288 127 Y C 2.613 178.406 175.900 -0.178 0.000 1.146 127 Y CA 0.902 58.803 58.100 -0.333 0.000 1.164 127 Y CB -0.880 37.317 38.460 -0.438 0.000 0.982 127 Y HN 0.366 nan 8.280 nan 0.000 0.515 128 A N -1.189 121.541 122.820 -0.150 0.000 1.929 128 A HA -0.120 4.200 4.320 0.001 0.000 0.216 128 A C 2.397 179.806 177.584 -0.292 0.000 1.176 128 A CA 1.677 53.564 52.037 -0.249 0.000 0.628 128 A CB -1.016 17.809 19.000 -0.292 0.000 0.816 128 A HN 0.444 nan 8.150 nan 0.000 0.444 129 S N -0.359 115.149 115.700 -0.320 0.000 2.370 129 S HA -0.185 4.286 4.470 0.001 0.000 0.226 129 S C 2.030 176.569 174.600 -0.100 0.000 1.033 129 S CA 1.852 59.946 58.200 -0.177 0.000 1.011 129 S CB -0.371 62.811 63.200 -0.030 0.000 0.852 129 S HN 0.577 nan 8.310 nan 0.000 0.457 130 M N 0.730 120.273 119.600 -0.096 0.000 2.156 130 M HA -0.033 4.447 4.480 0.001 0.000 0.264 130 M C 2.515 178.717 176.300 -0.162 0.000 1.067 130 M CA 1.222 56.471 55.300 -0.086 0.000 1.131 130 M CB -0.486 32.104 32.600 -0.016 0.000 1.368 130 M HN 0.406 nan 8.290 nan 0.000 0.416 131 A N 0.509 123.171 122.820 -0.263 0.000 1.908 131 A HA -0.231 4.089 4.320 0.001 0.000 0.218 131 A C 2.127 179.589 177.584 -0.203 0.000 1.181 131 A CA 2.030 53.906 52.037 -0.269 0.000 0.627 131 A CB -0.716 18.094 19.000 -0.318 0.000 0.818 131 A HN 0.451 nan 8.150 nan 0.000 0.445 132 K N -0.347 119.957 120.400 -0.159 0.000 2.032 132 K HA -0.125 4.195 4.320 0.001 0.000 0.209 132 K C 2.157 178.700 176.600 -0.094 0.000 1.048 132 K CA 1.342 57.563 56.287 -0.109 0.000 0.927 132 K CB -0.345 32.108 32.500 -0.079 0.000 0.712 132 K HN 0.370 nan 8.250 nan 0.000 0.441 133 A N 0.874 123.646 122.820 -0.081 0.000 1.930 133 A HA -0.075 4.246 4.320 0.001 0.000 0.217 133 A C 1.994 179.531 177.584 -0.079 0.000 1.175 133 A CA 1.234 53.238 52.037 -0.056 0.000 0.627 133 A CB -0.259 18.724 19.000 -0.030 0.000 0.815 133 A HN 0.340 nan 8.150 nan 0.000 0.443 134 L N -1.408 119.744 121.223 -0.118 0.000 2.515 134 L HA 0.169 4.510 4.340 0.001 0.000 0.223 134 L C 2.192 178.946 176.870 -0.193 0.000 1.079 134 L CA -0.003 54.762 54.840 -0.125 0.000 0.857 134 L CB -0.235 41.760 42.059 -0.108 0.000 1.050 134 L HN 0.272 nan 8.230 nan 0.000 0.476 135 L N 0.820 121.859 121.223 -0.306 0.000 2.043 135 L HA -0.174 4.166 4.340 0.001 0.000 0.212 135 L C -0.324 176.206 176.870 -0.567 0.000 1.075 135 L CA 1.657 56.146 54.840 -0.585 0.000 0.752 135 L CB -1.435 40.069 42.059 -0.926 0.000 0.891 135 L HN 0.221 nan 8.230 nan 0.000 0.432 136 P HA -0.145 nan 4.420 nan 0.000 0.223 136 P C 0.977 178.270 177.300 -0.011 0.000 1.144 136 P CA 1.319 64.400 63.100 -0.032 0.000 0.783 136 P CB -0.112 31.596 31.700 0.013 0.000 0.771 137 I N -6.574 113.958 120.570 -0.062 0.000 3.654 137 I HA 0.363 4.533 4.170 0.001 0.000 0.337 137 I C 0.001 176.095 176.117 -0.039 0.000 1.568 137 I CA -0.289 60.993 61.300 -0.031 0.000 1.115 137 I CB -0.330 37.654 38.000 -0.026 0.000 1.300 137 I HN -0.271 nan 8.210 nan 0.000 0.471 138 M N 1.244 120.812 119.600 -0.054 0.000 2.436 138 M HA 0.447 4.927 4.480 0.001 0.000 0.331 138 M C -0.502 175.807 176.300 0.015 0.000 1.135 138 M CA -0.544 54.734 55.300 -0.038 0.000 0.987 138 M CB 1.582 34.131 32.600 -0.085 0.000 1.687 138 M HN 0.097 nan 8.290 nan 0.000 0.445 139 N N 2.347 121.055 118.700 0.014 0.000 2.525 139 N HA 0.363 5.104 4.740 0.001 0.000 0.271 139 N C -2.509 173.022 175.510 0.036 0.000 1.194 139 N CA -1.281 51.785 53.050 0.027 0.000 0.964 139 N CB 0.207 38.702 38.487 0.013 0.000 1.126 139 N HN 0.259 nan 8.380 nan 0.000 0.452 140 P HA 0.037 nan 4.420 nan 0.000 0.265 140 P C 0.793 178.102 177.300 0.015 0.000 1.187 140 P CA 0.695 63.817 63.100 0.036 0.000 0.766 140 P CB 0.348 32.062 31.700 0.023 0.000 0.820 141 G N 1.237 110.044 108.800 0.011 0.000 2.179 141 G HA2 -0.172 3.789 3.960 0.001 0.000 0.260 141 G HA3 -0.172 3.789 3.960 0.001 0.000 0.260 141 G C 0.656 175.555 174.900 -0.001 0.000 0.977 141 G CA -0.119 44.978 45.100 -0.006 0.000 0.641 141 G HN 0.899 nan 8.290 nan 0.000 0.533 142 G N -0.594 108.211 108.800 0.009 0.000 2.634 142 G HA2 0.555 4.516 3.960 0.001 0.000 0.255 142 G HA3 0.555 4.516 3.960 0.001 0.000 0.255 142 G C 0.083 174.988 174.900 0.008 0.000 1.205 142 G CA 0.901 46.004 45.100 0.005 0.000 0.884 142 G HN 1.390 nan 8.290 nan 0.000 0.549 143 S N -0.760 114.945 115.700 0.009 0.000 2.619 143 S HA 0.551 5.021 4.470 0.001 0.000 0.280 143 S C -0.671 173.942 174.600 0.023 0.000 1.150 143 S CA -0.761 57.452 58.200 0.022 0.000 0.978 143 S CB 0.630 63.850 63.200 0.033 0.000 1.041 143 S HN 0.451 nan 8.310 nan 0.000 0.485 144 I N 4.313 124.902 120.570 0.031 0.000 2.377 144 I HA 0.587 4.757 4.170 0.001 0.000 0.293 144 I C -0.801 175.398 176.117 0.136 0.000 0.987 144 I CA -0.917 60.408 61.300 0.041 0.000 1.185 144 I CB 1.942 39.915 38.000 -0.044 0.000 1.341 144 I HN 0.314 nan 8.210 nan 0.000 0.455 145 V N 4.537 124.555 119.914 0.173 0.000 2.638 145 V HA 0.751 4.871 4.120 0.001 0.000 0.306 145 V C 0.251 176.521 176.094 0.293 0.000 1.052 145 V CA -0.492 61.925 62.300 0.195 0.000 0.885 145 V CB 1.755 33.650 31.823 0.120 0.000 0.999 145 V HN 0.914 nan 8.190 nan 0.000 0.424 146 G N 3.683 112.617 108.800 0.223 0.000 2.498 146 G HA2 0.704 4.664 3.960 0.001 0.000 0.312 146 G HA3 0.704 4.664 3.960 0.001 0.000 0.312 146 G C -0.914 174.017 174.900 0.051 0.000 1.230 146 G CA -0.884 44.320 45.100 0.173 0.000 0.968 146 G HN 0.380 nan 8.290 nan 0.000 0.481 147 M N 1.547 121.217 119.600 0.115 0.000 2.209 147 M HA 0.390 4.870 4.480 0.001 0.000 0.355 147 M C -0.975 175.349 176.300 0.040 0.000 1.171 147 M CA -0.846 54.501 55.300 0.078 0.000 1.069 147 M CB 1.219 33.889 32.600 0.118 0.000 1.622 147 M HN 0.559 nan 8.290 nan 0.000 0.459 148 D N 1.880 122.286 120.400 0.009 0.000 2.527 148 D HA 0.568 5.208 4.640 0.001 0.000 0.233 148 D C -1.951 174.407 176.300 0.096 0.000 1.063 148 D CA -0.308 53.690 54.000 -0.003 0.000 0.880 148 D CB 1.760 42.487 40.800 -0.121 0.000 1.457 148 D HN 0.351 nan 8.370 nan 0.000 0.475 149 F N 2.087 121.991 119.950 -0.077 0.000 2.496 149 F HA 0.250 4.778 4.527 0.001 0.000 0.341 149 F C -0.524 175.231 175.800 -0.074 0.000 1.134 149 F CA -1.160 56.784 58.000 -0.093 0.000 0.968 149 F CB 1.157 40.075 39.000 -0.137 0.000 1.205 149 F HN 0.176 nan 8.300 nan 0.000 0.436 150 D N 8.269 128.412 120.400 -0.429 0.000 2.660 150 D HA -0.010 4.630 4.640 0.001 0.000 0.253 150 D C -1.916 174.210 176.300 -0.290 0.000 1.256 150 D CA -0.678 53.155 54.000 -0.279 0.000 0.914 150 D CB 0.864 41.550 40.800 -0.189 0.000 1.137 150 D HN 0.311 nan 8.370 nan 0.000 0.542 151 P HA 0.053 nan 4.420 nan 0.000 0.269 151 P C 0.646 177.904 177.300 -0.071 0.000 1.478 151 P CA -0.085 62.962 63.100 -0.088 0.000 1.045 151 P CB 0.116 31.804 31.700 -0.020 0.000 1.512 152 S N -0.615 115.038 115.700 -0.079 0.000 2.481 152 S HA 0.031 4.501 4.470 0.001 0.000 0.231 152 S C 0.988 175.547 174.600 -0.069 0.000 0.996 152 S CA 0.136 58.301 58.200 -0.058 0.000 0.942 152 S CB -0.390 62.782 63.200 -0.048 0.000 0.768 152 S HN 0.118 nan 8.310 nan 0.000 0.520 153 R N 0.264 120.711 120.500 -0.089 0.000 2.750 153 R HA 0.742 5.082 4.340 0.001 0.000 0.281 153 R C -0.603 175.646 176.300 -0.086 0.000 0.972 153 R CA -0.390 55.657 56.100 -0.087 0.000 0.912 153 R CB 1.858 32.102 30.300 -0.094 0.000 1.187 153 R HN 0.254 nan 8.270 nan 0.000 0.464 154 A N 3.294 126.060 122.820 -0.091 0.000 2.332 154 A HA 0.638 4.958 4.320 0.001 0.000 0.258 154 A C 0.024 177.574 177.584 -0.058 0.000 1.087 154 A CA -0.282 51.695 52.037 -0.100 0.000 0.802 154 A CB 0.448 19.348 19.000 -0.167 0.000 1.042 154 A HN 0.787 nan 8.150 nan 0.000 0.489 155 M N 0.346 119.938 119.600 -0.013 0.000 2.520 155 M HA 0.577 5.057 4.480 0.001 0.000 0.280 155 M C -3.038 173.322 176.300 0.101 0.000 1.232 155 M CA -1.873 53.467 55.300 0.066 0.000 0.892 155 M CB 1.812 34.497 32.600 0.141 0.000 1.728 155 M HN 0.370 nan 8.290 nan 0.000 0.475 156 P HA 0.269 nan 4.420 nan 0.000 0.269 156 P C 0.471 177.832 177.300 0.102 0.000 1.215 156 P CA 1.088 64.226 63.100 0.064 0.000 0.780 156 P CB 1.066 32.794 31.700 0.048 0.000 0.898 157 A N 1.484 124.320 122.820 0.026 0.000 2.079 157 A HA -0.340 3.980 4.320 0.001 0.000 0.230 157 A C 1.642 179.183 177.584 -0.072 0.000 0.537 157 A CA 1.683 53.685 52.037 -0.059 0.000 1.134 157 A CB -3.038 15.863 19.000 -0.165 0.000 1.423 157 A HN 0.524 nan 8.150 nan 0.000 0.706 158 Y N 0.252 120.583 120.300 0.052 0.000 2.293 158 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 158 Y C 1.839 177.791 175.900 0.087 0.000 1.137 158 Y CA 1.329 59.472 58.100 0.071 0.000 1.202 158 Y CB -0.192 38.345 38.460 0.129 0.000 0.990 158 Y HN 0.692 nan 8.280 nan 0.000 0.537 159 N N -1.449 117.368 118.700 0.197 0.000 1.211 159 N HA -0.355 4.385 4.740 0.001 0.000 0.135 159 N C 0.739 176.354 175.510 0.176 0.000 0.603 159 N CA 2.031 55.177 53.050 0.161 0.000 0.964 159 N CB -1.567 37.068 38.487 0.245 0.000 1.307 159 N HN 0.454 nan 8.380 nan 0.000 0.501 160 W N 0.245 121.708 121.300 0.272 0.000 2.465 160 W HA 0.101 4.762 4.660 0.002 0.000 0.268 160 W C 2.532 179.137 176.519 0.142 0.000 1.242 160 W CA 0.705 58.162 57.345 0.186 0.000 1.248 160 W CB -0.287 29.189 29.460 0.026 0.000 1.118 160 W HN 0.402 nan 8.180 nan 0.000 0.587 161 M N 0.106 119.893 119.600 0.311 0.000 2.175 161 M HA -0.131 4.349 4.480 0.001 0.000 0.264 161 M C 1.905 178.348 176.300 0.238 0.000 1.063 161 M CA 1.932 57.377 55.300 0.241 0.000 1.119 161 M CB -0.957 31.772 32.600 0.215 0.000 1.377 161 M HN -0.226 nan 8.290 nan 0.000 0.415 162 T N -0.293 114.404 114.554 0.239 0.000 2.746 162 T HA -0.099 4.251 4.350 0.001 0.000 0.267 162 T C 1.841 176.623 174.700 0.137 0.000 1.039 162 T CA 1.718 63.918 62.100 0.167 0.000 1.142 162 T CB -0.486 68.453 68.868 0.118 0.000 0.866 162 T HN 0.240 nan 8.240 nan 0.000 0.444 163 V N 1.816 121.830 119.914 0.167 0.000 2.332 163 V HA -0.199 3.921 4.120 0.001 0.000 0.248 163 V C 2.895 179.116 176.094 0.213 0.000 1.055 163 V CA 1.745 64.163 62.300 0.196 0.000 1.038 163 V CB -1.239 30.766 31.823 0.303 0.000 0.651 163 V HN 0.534 nan 8.190 nan 0.000 0.450 164 A N -0.410 122.551 122.820 0.235 0.000 1.902 164 A HA -0.202 4.119 4.320 0.001 0.000 0.217 164 A C 2.268 179.937 177.584 0.141 0.000 1.181 164 A CA 1.630 53.782 52.037 0.192 0.000 0.623 164 A CB -0.401 18.712 19.000 0.188 0.000 0.818 164 A HN 0.410 nan 8.150 nan 0.000 0.443 165 K N 0.340 120.817 120.400 0.129 0.000 2.097 165 K HA -0.038 4.282 4.320 0.001 0.000 0.206 165 K C 2.260 178.891 176.600 0.051 0.000 1.049 165 K CA 1.377 57.713 56.287 0.082 0.000 0.933 165 K CB -0.719 31.835 32.500 0.090 0.000 0.717 165 K HN 0.457 nan 8.250 nan 0.000 0.442 166 S N 1.192 116.932 115.700 0.068 0.000 2.370 166 S HA -0.154 4.317 4.470 0.001 0.000 0.226 166 S C 2.107 176.748 174.600 0.069 0.000 1.033 166 S CA 1.358 59.592 58.200 0.056 0.000 1.011 166 S CB -0.230 63.010 63.200 0.066 0.000 0.852 166 S HN 0.462 nan 8.310 nan 0.000 0.457 167 A N 1.284 124.163 122.820 0.098 0.000 1.902 167 A HA -0.047 4.273 4.320 0.001 0.000 0.217 167 A C 2.125 179.755 177.584 0.077 0.000 1.181 167 A CA 1.433 53.534 52.037 0.106 0.000 0.623 167 A CB -0.732 18.349 19.000 0.135 0.000 0.818 167 A HN 0.428 nan 8.150 nan 0.000 0.443 168 L N 0.244 121.494 121.223 0.045 0.000 2.042 168 L HA -0.187 4.153 4.340 0.001 0.000 0.210 168 L C 2.141 178.958 176.870 -0.087 0.000 1.076 168 L CA 2.542 57.362 54.840 -0.034 0.000 0.749 168 L CB -0.671 41.347 42.059 -0.069 0.000 0.893 168 L HN 0.529 nan 8.230 nan 0.000 0.432 169 E N -1.167 118.998 120.200 -0.059 0.000 2.110 169 E HA -0.218 4.132 4.350 0.001 0.000 0.193 169 E C 2.254 178.849 176.600 -0.008 0.000 0.988 169 E CA 1.282 57.642 56.400 -0.067 0.000 0.804 169 E CB -0.179 29.492 29.700 -0.049 0.000 0.745 169 E HN 0.547 nan 8.360 nan 0.000 0.458 170 S N 0.030 115.762 115.700 0.054 0.000 2.371 170 S HA -0.105 4.365 4.470 0.001 0.000 0.224 170 S C 2.121 176.866 174.600 0.242 0.000 1.029 170 S CA 0.627 58.911 58.200 0.141 0.000 0.978 170 S CB -0.032 63.273 63.200 0.173 0.000 0.833 170 S HN 0.054 nan 8.310 nan 0.000 0.466 171 V N 2.733 122.754 119.914 0.179 0.000 2.332 171 V HA -0.201 3.919 4.120 0.001 0.000 0.248 171 V C 2.413 178.639 176.094 0.221 0.000 1.055 171 V CA 2.207 64.633 62.300 0.210 0.000 1.038 171 V CB -1.113 30.790 31.823 0.132 0.000 0.651 171 V HN 0.591 nan 8.190 nan 0.000 0.450 172 N N 0.505 119.248 118.700 0.072 0.000 2.094 172 N HA -0.220 4.520 4.740 0.001 0.000 0.191 172 N C 1.933 177.493 175.510 0.084 0.000 1.023 172 N CA 1.807 54.888 53.050 0.052 0.000 0.857 172 N CB -0.232 38.158 38.487 -0.161 0.000 1.013 172 N HN 0.438 nan 8.380 nan 0.000 0.426 173 R N -1.368 119.147 120.500 0.025 0.000 2.115 173 R HA -0.053 4.287 4.340 0.001 0.000 0.230 173 R C 1.832 178.047 176.300 -0.142 0.000 1.111 173 R CA 1.213 57.262 56.100 -0.086 0.000 0.976 173 R CB -0.371 29.821 30.300 -0.180 0.000 0.870 173 R HN 0.297 nan 8.270 nan 0.000 0.445 174 F N -0.030 119.945 119.950 0.041 0.000 2.206 174 F HA -0.125 4.402 4.527 0.001 0.000 0.298 174 F C 2.355 178.183 175.800 0.045 0.000 1.090 174 F CA 0.822 58.847 58.000 0.040 0.000 1.323 174 F CB -0.423 38.599 39.000 0.037 0.000 1.028 174 F HN -0.250 nan 8.300 nan 0.000 0.492 175 V N 0.032 120.085 119.914 0.232 0.000 2.407 175 V HA -0.321 3.799 4.120 0.001 0.000 0.248 175 V C 2.595 178.751 176.094 0.104 0.000 1.055 175 V CA 1.692 64.080 62.300 0.147 0.000 1.049 175 V CB -1.386 30.535 31.823 0.163 0.000 0.662 175 V HN 0.359 nan 8.190 nan 0.000 0.455 176 A N 0.104 122.980 122.820 0.093 0.000 1.917 176 A HA -0.275 4.045 4.320 0.001 0.000 0.219 176 A C 2.376 179.988 177.584 0.047 0.000 1.182 176 A CA 2.096 54.166 52.037 0.055 0.000 0.633 176 A CB -0.522 18.492 19.000 0.023 0.000 0.819 176 A HN 0.532 nan 8.150 nan 0.000 0.448 177 R N -0.599 119.924 120.500 0.039 0.000 2.083 177 R HA -0.138 4.203 4.340 0.001 0.000 0.237 177 R C 2.137 178.486 176.300 0.081 0.000 1.137 177 R CA 1.517 57.644 56.100 0.045 0.000 0.951 177 R CB -0.341 29.990 30.300 0.052 0.000 0.851 177 R HN 0.519 nan 8.270 nan 0.000 0.434 178 E N 0.565 120.830 120.200 0.110 0.000 2.047 178 E HA -0.112 4.238 4.350 0.001 0.000 0.191 178 E C 2.039 178.755 176.600 0.194 0.000 0.987 178 E CA 1.314 57.798 56.400 0.139 0.000 0.799 178 E CB -0.348 29.426 29.700 0.124 0.000 0.752 178 E HN 0.340 nan 8.360 nan 0.000 0.449 179 A N 1.287 124.187 122.820 0.134 0.000 1.972 179 A HA -0.081 4.239 4.320 0.001 0.000 0.219 179 A C 2.479 180.169 177.584 0.178 0.000 1.169 179 A CA 1.815 53.935 52.037 0.139 0.000 0.635 179 A CB -1.110 17.916 19.000 0.043 0.000 0.810 179 A HN 0.332 nan 8.150 nan 0.000 0.446 180 G N 0.006 108.874 108.800 0.112 0.000 2.462 180 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 180 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 180 G C 1.545 176.485 174.900 0.067 0.000 1.121 180 G CA 1.055 46.200 45.100 0.075 0.000 0.758 180 G HN 0.639 nan 8.290 nan 0.000 0.559 181 K N -0.676 119.767 120.400 0.072 0.000 2.362 181 K HA -0.011 4.309 4.320 0.001 0.000 0.200 181 K C 1.322 177.831 176.600 -0.151 0.000 1.046 181 K CA 0.669 56.923 56.287 -0.055 0.000 0.952 181 K CB -0.074 32.357 32.500 -0.116 0.000 0.753 181 K HN 0.521 nan 8.250 nan 0.000 0.466 182 Y N 0.101 120.399 120.300 -0.004 0.000 2.468 182 Y HA 0.168 4.719 4.550 0.001 0.000 0.268 182 Y C 1.277 177.172 175.900 -0.009 0.000 1.177 182 Y CA 0.041 58.137 58.100 -0.007 0.000 1.265 182 Y CB 0.804 39.258 38.460 -0.009 0.000 1.103 182 Y HN 0.195 nan 8.280 nan 0.000 0.522 183 G N 0.793 109.659 108.800 0.109 0.000 2.198 183 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 183 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 183 G C -0.345 174.594 174.900 0.066 0.000 1.025 183 G CA 0.300 45.438 45.100 0.063 0.000 0.769 183 G HN 0.151 nan 8.290 nan 0.000 0.507 184 V N 0.267 120.235 119.914 0.090 0.000 2.513 184 V HA 0.592 4.712 4.120 0.001 0.000 0.299 184 V C 0.861 176.980 176.094 0.043 0.000 1.035 184 V CA -0.924 61.408 62.300 0.054 0.000 0.889 184 V CB 1.644 33.486 31.823 0.033 0.000 0.988 184 V HN 0.423 nan 8.190 nan 0.000 0.440 185 R N 1.860 122.379 120.500 0.031 0.000 2.528 185 R HA 0.664 5.005 4.340 0.001 0.000 0.271 185 R C -0.284 176.044 176.300 0.046 0.000 1.056 185 R CA -0.283 55.839 56.100 0.036 0.000 1.117 185 R CB 1.417 31.736 30.300 0.032 0.000 1.085 185 R HN 0.670 nan 8.270 nan 0.000 0.530 186 S N 1.423 117.161 115.700 0.064 0.000 2.672 186 S HA 0.446 4.916 4.470 0.001 0.000 0.291 186 S C -1.311 173.350 174.600 0.103 0.000 1.145 186 S CA -0.805 57.464 58.200 0.116 0.000 1.013 186 S CB 0.534 63.823 63.200 0.148 0.000 1.017 186 S HN 0.616 nan 8.310 nan 0.000 0.487 187 N N 3.039 121.803 118.700 0.107 0.000 2.525 187 N HA 0.538 5.279 4.740 0.001 0.000 0.270 187 N C -1.603 173.898 175.510 -0.015 0.000 1.321 187 N CA -0.609 52.459 53.050 0.029 0.000 0.797 187 N CB 1.731 40.231 38.487 0.021 0.000 1.529 187 N HN 0.494 nan 8.380 nan 0.000 0.491 188 L N 0.818 121.982 121.223 -0.098 0.000 2.334 188 L HA 0.603 4.944 4.340 0.001 0.000 0.273 188 L C -0.334 176.457 176.870 -0.132 0.000 1.013 188 L CA -1.100 53.655 54.840 -0.142 0.000 0.816 188 L CB 2.085 44.010 42.059 -0.225 0.000 1.278 188 L HN 0.106 nan 8.230 nan 0.000 0.431 189 V N 2.034 121.894 119.914 -0.090 0.000 2.328 189 V HA 0.416 4.536 4.120 0.001 0.000 0.278 189 V C 0.400 176.423 176.094 -0.119 0.000 1.021 189 V CA -0.549 61.698 62.300 -0.089 0.000 0.838 189 V CB 1.359 33.184 31.823 0.005 0.000 0.999 189 V HN 0.830 nan 8.190 nan 0.000 0.447 190 A N 4.930 127.594 122.820 -0.260 0.000 2.343 190 A HA 0.768 5.088 4.320 0.001 0.000 0.305 190 A C 0.539 178.095 177.584 -0.046 0.000 1.308 190 A CA -0.010 51.892 52.037 -0.225 0.000 0.949 190 A CB 0.125 18.804 19.000 -0.535 0.000 1.148 190 A HN 1.124 nan 8.150 nan 0.000 0.545 191 A N 2.608 125.464 122.820 0.060 0.000 2.293 191 A HA 0.749 5.070 4.320 0.001 0.000 0.302 191 A C 0.878 178.456 177.584 -0.010 0.000 1.119 191 A CA 0.071 52.167 52.037 0.098 0.000 0.823 191 A CB 0.393 19.496 19.000 0.171 0.000 1.097 191 A HN 1.417 nan 8.150 nan 0.000 0.491 192 G N 0.288 108.820 108.800 -0.447 0.000 2.684 192 G HA2 0.484 4.444 3.960 0.001 0.000 0.255 192 G HA3 0.484 4.444 3.960 0.001 0.000 0.255 192 G C -2.505 172.111 174.900 -0.473 0.000 1.219 192 G CA -1.073 43.259 45.100 -1.281 0.000 0.901 192 G HN 0.578 nan 8.290 nan 0.000 0.548 193 P HA 0.240 nan 4.420 nan 0.000 0.271 193 P C -0.679 176.723 177.300 0.170 0.000 1.216 193 P CA 0.017 62.998 63.100 -0.198 0.000 0.771 193 P CB 1.242 32.799 31.700 -0.238 0.000 0.864 194 I N 3.637 124.241 120.570 0.056 0.000 2.498 194 I HA 0.252 4.422 4.170 0.001 0.000 0.290 194 I C 0.950 177.064 176.117 -0.005 0.000 1.032 194 I CA -0.971 60.360 61.300 0.052 0.000 1.073 194 I CB 1.930 39.958 38.000 0.046 0.000 1.251 194 I HN 0.178 nan 8.210 nan 0.000 0.426 195 R N 4.125 124.611 120.500 -0.022 0.000 3.688 195 R HA 0.124 4.464 4.340 0.001 0.000 0.194 195 R C 0.364 176.652 176.300 -0.021 0.000 1.677 195 R CA -0.118 55.968 56.100 -0.024 0.000 1.351 195 R CB -0.656 29.626 30.300 -0.030 0.000 1.338 195 R HN 0.732 nan 8.270 nan 0.000 0.731 196 T N -2.294 112.254 114.554 -0.011 0.000 2.732 196 T HA 0.053 4.403 4.350 0.001 0.000 0.287 196 T C 1.530 176.229 174.700 -0.001 0.000 0.993 196 T CA -0.844 61.259 62.100 0.004 0.000 0.966 196 T CB 0.856 69.734 68.868 0.017 0.000 1.047 196 T HN 0.213 nan 8.240 nan 0.000 0.527 197 L N 1.140 122.366 121.223 0.005 0.000 2.042 197 L HA 0.063 4.403 4.340 0.001 0.000 0.210 197 L C 2.784 179.655 176.870 0.001 0.000 1.076 197 L CA 2.376 57.216 54.840 0.001 0.000 0.749 197 L CB -1.663 40.399 42.059 0.005 0.000 0.893 197 L HN 0.927 nan 8.230 nan 0.000 0.432 198 A N -0.865 121.959 122.820 0.008 0.000 1.902 198 A HA -0.272 4.049 4.320 0.001 0.000 0.217 198 A C 2.365 179.935 177.584 -0.024 0.000 1.181 198 A CA 2.158 54.196 52.037 0.001 0.000 0.623 198 A CB -0.703 18.306 19.000 0.016 0.000 0.818 198 A HN 0.582 nan 8.150 nan 0.000 0.443 199 M N 0.136 119.718 119.600 -0.030 0.000 2.108 199 M HA -0.122 4.359 4.480 0.001 0.000 0.261 199 M C 2.041 178.319 176.300 -0.037 0.000 1.066 199 M CA 2.467 57.739 55.300 -0.047 0.000 1.107 199 M CB -0.379 32.196 32.600 -0.043 0.000 1.356 199 M HN 0.257 nan 8.290 nan 0.000 0.406 200 S N 0.741 116.426 115.700 -0.024 0.000 2.368 200 S HA -0.062 4.408 4.470 0.001 0.000 0.225 200 S C 2.109 176.697 174.600 -0.020 0.000 1.030 200 S CA 1.258 59.446 58.200 -0.019 0.000 0.999 200 S CB -0.865 62.326 63.200 -0.015 0.000 0.844 200 S HN 0.723 nan 8.310 nan 0.000 0.459 201 A N 1.546 124.354 122.820 -0.019 0.000 1.908 201 A HA -0.108 4.212 4.320 0.001 0.000 0.218 201 A C 2.078 179.645 177.584 -0.028 0.000 1.181 201 A CA 1.420 53.446 52.037 -0.018 0.000 0.627 201 A CB -0.769 18.224 19.000 -0.012 0.000 0.818 201 A HN 0.504 nan 8.150 nan 0.000 0.445 202 I N -0.648 119.896 120.570 -0.043 0.000 2.202 202 I HA -0.184 3.986 4.170 0.001 0.000 0.242 202 I C 2.296 178.382 176.117 -0.052 0.000 1.091 202 I CA 0.989 62.252 61.300 -0.062 0.000 1.368 202 I CB -0.392 37.544 38.000 -0.106 0.000 1.058 202 I HN 0.137 nan 8.210 nan 0.000 0.410 203 V N 1.209 121.098 119.914 -0.042 0.000 2.469 203 V HA -0.230 3.890 4.120 0.001 0.000 0.251 203 V C 2.332 178.415 176.094 -0.017 0.000 1.064 203 V CA 2.107 64.392 62.300 -0.025 0.000 1.066 203 V CB -1.236 30.579 31.823 -0.013 0.000 0.667 203 V HN 0.610 nan 8.190 nan 0.000 0.461 204 G N -1.185 107.605 108.800 -0.018 0.000 2.848 204 G HA2 0.327 4.287 3.960 0.001 0.000 0.208 204 G HA3 0.327 4.287 3.960 0.001 0.000 0.208 204 G C 1.178 176.071 174.900 -0.013 0.000 1.152 204 G CA 0.668 45.761 45.100 -0.012 0.000 0.789 204 G HN 0.988 nan 8.290 nan 0.000 0.531 205 G N -1.260 107.530 108.800 -0.018 0.000 2.159 205 G HA2 0.003 3.963 3.960 0.001 0.000 0.227 205 G HA3 0.003 3.963 3.960 0.001 0.000 0.227 205 G C 1.257 176.146 174.900 -0.018 0.000 0.986 205 G CA 0.809 45.900 45.100 -0.017 0.000 0.651 205 G HN 1.079 nan 8.290 nan 0.000 0.523 206 A N -0.777 122.030 122.820 -0.021 0.000 2.024 206 A HA 0.352 4.672 4.320 0.001 0.000 0.220 206 A C 1.854 179.426 177.584 -0.020 0.000 1.164 206 A CA 1.948 53.974 52.037 -0.017 0.000 0.643 206 A CB -0.098 18.892 19.000 -0.017 0.000 0.806 206 A HN 0.963 nan 8.150 nan 0.000 0.451 207 L N -1.273 119.931 121.223 -0.031 0.000 2.965 207 L HA 0.457 4.798 4.340 0.001 0.000 0.254 207 L C 0.662 177.517 176.870 -0.025 0.000 1.220 207 L CA 0.895 55.715 54.840 -0.033 0.000 1.023 207 L CB -0.047 41.979 42.059 -0.055 0.000 1.355 207 L HN 0.579 nan 8.230 nan 0.000 0.545 208 G N -0.445 108.344 108.800 -0.019 0.000 2.742 208 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 208 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 208 G C 0.295 175.187 174.900 -0.014 0.000 1.220 208 G CA -0.096 44.997 45.100 -0.012 0.000 0.783 208 G HN 0.073 nan 8.290 nan 0.000 0.646 209 E N 0.540 120.736 120.200 -0.008 0.000 2.077 209 E HA -0.134 4.217 4.350 0.001 0.000 0.193 209 E C 2.098 178.694 176.600 -0.007 0.000 0.989 209 E CA 2.289 58.685 56.400 -0.006 0.000 0.800 209 E CB -0.116 29.583 29.700 -0.002 0.000 0.746 209 E HN 0.741 nan 8.360 nan 0.000 0.452 210 E N -0.206 119.991 120.200 -0.005 0.000 2.077 210 E HA -0.219 4.132 4.350 0.001 0.000 0.193 210 E C 1.931 178.525 176.600 -0.010 0.000 0.989 210 E CA 1.280 57.678 56.400 -0.004 0.000 0.800 210 E CB -0.300 29.399 29.700 -0.001 0.000 0.746 210 E HN 0.303 nan 8.360 nan 0.000 0.452 211 A N 1.004 123.811 122.820 -0.021 0.000 1.898 211 A HA -0.043 4.277 4.320 0.001 0.000 0.216 211 A C 2.466 180.021 177.584 -0.047 0.000 1.181 211 A CA 1.612 53.624 52.037 -0.041 0.000 0.620 211 A CB -1.204 17.761 19.000 -0.059 0.000 0.819 211 A HN 0.468 nan 8.150 nan 0.000 0.442 212 G N -0.358 108.420 108.800 -0.036 0.000 2.446 212 G HA2 -0.029 3.931 3.960 0.001 0.000 0.217 212 G HA3 -0.029 3.931 3.960 0.001 0.000 0.217 212 G C 1.750 176.643 174.900 -0.011 0.000 1.168 212 G CA 1.509 46.591 45.100 -0.030 0.000 0.771 212 G HN 0.799 nan 8.290 nan 0.000 0.551 213 A N 0.309 123.128 122.820 -0.002 0.000 1.933 213 A HA -0.063 4.257 4.320 0.001 0.000 0.218 213 A C 2.350 179.948 177.584 0.023 0.000 1.175 213 A CA 1.957 54.001 52.037 0.011 0.000 0.628 213 A CB -0.386 18.620 19.000 0.011 0.000 0.814 213 A HN 0.468 nan 8.150 nan 0.000 0.444 214 Q N -0.646 119.165 119.800 0.018 0.000 2.079 214 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 214 Q C 1.929 177.969 176.000 0.067 0.000 0.974 214 Q CA 1.257 57.084 55.803 0.040 0.000 0.840 214 Q CB -0.243 28.513 28.738 0.031 0.000 0.898 214 Q HN 0.572 nan 8.270 nan 0.000 0.430 215 I N 0.857 121.447 120.570 0.033 0.000 2.286 215 I HA -0.255 3.916 4.170 0.001 0.000 0.248 215 I C 2.331 178.498 176.117 0.082 0.000 1.115 215 I CA 1.477 62.810 61.300 0.054 0.000 1.392 215 I CB -1.112 36.855 38.000 -0.056 0.000 1.065 215 I HN 0.341 nan 8.210 nan 0.000 0.418 216 Q N 0.599 120.432 119.800 0.054 0.000 2.079 216 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 216 Q C 2.453 178.507 176.000 0.089 0.000 0.974 216 Q CA 1.232 57.072 55.803 0.063 0.000 0.840 216 Q CB 0.054 28.816 28.738 0.040 0.000 0.898 216 Q HN 0.444 nan 8.270 nan 0.000 0.430 217 L N 0.273 121.548 121.223 0.087 0.000 2.093 217 L HA -0.180 4.160 4.340 0.001 0.000 0.208 217 L C 2.391 179.345 176.870 0.140 0.000 1.085 217 L CA 0.408 55.305 54.840 0.096 0.000 0.755 217 L CB -0.368 41.736 42.059 0.075 0.000 0.904 217 L HN 0.412 nan 8.230 nan 0.000 0.435 218 L N 0.328 121.655 121.223 0.174 0.000 1.989 218 L HA -0.262 4.078 4.340 0.001 0.000 0.211 218 L C 2.617 179.677 176.870 0.316 0.000 1.071 218 L CA 2.076 57.071 54.840 0.259 0.000 0.749 218 L CB -1.075 41.180 42.059 0.326 0.000 0.890 218 L HN 0.420 nan 8.230 nan 0.000 0.431 219 E N 0.390 120.741 120.200 0.253 0.000 2.110 219 E HA -0.257 4.093 4.350 0.001 0.000 0.193 219 E C 1.875 178.643 176.600 0.281 0.000 0.988 219 E CA 1.615 58.166 56.400 0.252 0.000 0.804 219 E CB -0.036 29.763 29.700 0.165 0.000 0.745 219 E HN 0.633 nan 8.360 nan 0.000 0.458 220 E N -0.447 119.876 120.200 0.205 0.000 2.072 220 E HA -0.099 4.252 4.350 0.001 0.000 0.191 220 E C 2.042 178.752 176.600 0.185 0.000 0.985 220 E CA 0.984 57.489 56.400 0.174 0.000 0.801 220 E CB -0.337 29.434 29.700 0.117 0.000 0.750 220 E HN 0.422 nan 8.360 nan 0.000 0.452 221 G N 0.824 109.732 108.800 0.179 0.000 2.422 221 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 221 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 221 G C 1.119 176.112 174.900 0.155 0.000 1.140 221 G CA 0.188 45.367 45.100 0.131 0.000 0.775 221 G HN 0.259 nan 8.290 nan 0.000 0.545 222 W N 1.642 122.973 121.300 0.051 0.000 2.332 222 W HA -0.138 4.523 4.660 0.001 0.000 0.321 222 W C 2.063 178.630 176.519 0.080 0.000 1.219 222 W CA 1.960 59.320 57.345 0.024 0.000 1.277 222 W CB -0.584 28.876 29.460 0.001 0.000 1.161 222 W HN 0.392 nan 8.180 nan 0.000 0.476 223 D N -0.261 120.428 120.400 0.483 0.000 2.123 223 D HA -0.287 4.353 4.640 0.001 0.000 0.196 223 D C 2.208 178.636 176.300 0.214 0.000 0.992 223 D CA 2.147 56.377 54.000 0.384 0.000 0.833 223 D CB -0.547 40.442 40.800 0.315 0.000 0.954 223 D HN 0.231 nan 8.370 nan 0.000 0.455 224 Q N -0.184 119.707 119.800 0.152 0.000 2.061 224 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 224 Q C 2.288 178.313 176.000 0.040 0.000 0.984 224 Q CA 1.884 57.736 55.803 0.082 0.000 0.846 224 Q CB -0.098 28.677 28.738 0.060 0.000 0.902 224 Q HN 0.439 nan 8.270 nan 0.000 0.421 225 R N -0.394 120.106 120.500 0.000 0.000 2.240 225 R HA 0.256 4.596 4.340 0.001 0.000 0.203 225 R C 0.511 176.771 176.300 -0.066 0.000 1.011 225 R CA 0.524 56.587 56.100 -0.062 0.000 1.007 225 R CB -0.261 29.960 30.300 -0.132 0.000 0.911 225 R HN 0.067 nan 8.270 nan 0.000 0.468 226 A N 3.116 125.926 122.820 -0.016 0.000 2.526 226 A HA 0.165 4.485 4.320 0.001 0.000 0.267 226 A C -1.682 175.935 177.584 0.056 0.000 1.095 226 A CA -1.175 50.887 52.037 0.040 0.000 0.775 226 A CB 0.246 19.373 19.000 0.211 0.000 1.036 226 A HN 0.158 nan 8.150 nan 0.000 0.510 227 P HA -0.130 nan 4.420 nan 0.000 0.222 227 P C 0.846 178.176 177.300 0.051 0.000 1.147 227 P CA 1.156 64.269 63.100 0.022 0.000 0.790 227 P CB -0.015 31.684 31.700 -0.002 0.000 0.780 228 I N -6.236 114.385 120.570 0.085 0.000 3.927 228 I HA 0.507 4.677 4.170 0.001 0.000 0.332 228 I C 0.591 176.787 176.117 0.131 0.000 1.485 228 I CA -0.417 60.940 61.300 0.095 0.000 1.131 228 I CB -0.336 37.722 38.000 0.097 0.000 1.092 228 I HN -0.089 nan 8.210 nan 0.000 0.410 229 G N 1.371 110.269 108.800 0.163 0.000 2.814 229 G HA2 -0.271 3.689 3.960 0.001 0.000 0.677 229 G HA3 -0.271 3.689 3.960 0.001 0.000 0.677 229 G C -1.286 173.834 174.900 0.368 0.000 1.429 229 G CA -0.172 45.055 45.100 0.212 0.000 0.868 229 G HN 0.542 nan 8.290 nan 0.000 0.553 230 W N 1.848 123.234 121.300 0.143 0.000 3.042 230 W HA 0.563 5.223 4.660 0.000 0.000 0.337 230 W C -1.069 175.500 176.519 0.083 0.000 1.086 230 W CA -0.881 56.556 57.345 0.153 0.000 1.236 230 W CB 2.082 31.715 29.460 0.289 0.000 1.381 230 W HN 0.665 nan 8.180 nan 0.000 0.472 231 N N 6.048 124.313 118.700 -0.724 0.000 2.621 231 N HA 0.122 4.863 4.740 0.001 0.000 0.237 231 N C 1.076 176.131 175.510 -0.759 0.000 0.997 231 N CA -0.345 52.385 53.050 -0.533 0.000 0.918 231 N CB 0.775 39.053 38.487 -0.350 0.000 1.122 231 N HN 0.561 nan 8.380 nan 0.000 0.510 232 M N 1.174 120.501 119.600 -0.456 0.000 2.539 232 M HA -0.003 4.477 4.480 0.001 0.000 0.261 232 M C 0.411 176.596 176.300 -0.192 0.000 1.069 232 M CA 1.314 56.477 55.300 -0.229 0.000 1.081 232 M CB -0.098 32.519 32.600 0.028 0.000 1.412 232 M HN 0.134 nan 8.290 nan 0.000 0.482 233 K N 0.362 120.640 120.400 -0.204 0.000 2.404 233 K HA 0.080 4.401 4.320 0.001 0.000 0.194 233 K C -0.324 176.161 176.600 -0.193 0.000 1.023 233 K CA 0.147 56.343 56.287 -0.151 0.000 1.094 233 K CB 0.185 32.624 32.500 -0.102 0.000 0.841 233 K HN 0.270 nan 8.250 nan 0.000 0.523 234 D N 0.268 120.498 120.400 -0.283 0.000 2.454 234 D HA 0.233 4.874 4.640 0.001 0.000 0.247 234 D C 0.080 176.179 176.300 -0.335 0.000 1.129 234 D CA -0.391 53.439 54.000 -0.284 0.000 0.877 234 D CB 1.411 42.058 40.800 -0.257 0.000 1.082 234 D HN 0.054 nan 8.370 nan 0.000 0.537 235 A N 2.723 125.321 122.820 -0.370 0.000 2.238 235 A HA 0.028 4.349 4.320 0.001 0.000 0.208 235 A C 1.866 179.343 177.584 -0.179 0.000 1.177 235 A CA 0.562 52.412 52.037 -0.312 0.000 0.804 235 A CB -0.169 18.556 19.000 -0.458 0.000 0.823 235 A HN 0.552 nan 8.150 nan 0.000 0.482 236 T N 1.384 115.849 114.554 -0.148 0.000 2.746 236 T HA -0.080 4.270 4.350 0.001 0.000 0.267 236 T C -0.335 174.368 174.700 0.006 0.000 1.039 236 T CA 1.871 63.960 62.100 -0.017 0.000 1.142 236 T CB -0.933 67.940 68.868 0.007 0.000 0.866 236 T HN 0.406 nan 8.240 nan 0.000 0.444 237 P HA -0.029 nan 4.420 nan 0.000 0.218 237 P C 1.819 179.180 177.300 0.101 0.000 1.149 237 P CA 0.508 63.631 63.100 0.038 0.000 0.817 237 P CB -0.241 31.470 31.700 0.018 0.000 0.785 238 V N -1.124 118.858 119.914 0.113 0.000 2.488 238 V HA -0.069 4.052 4.120 0.001 0.000 0.246 238 V C 2.064 178.224 176.094 0.110 0.000 1.046 238 V CA 1.921 64.310 62.300 0.148 0.000 1.053 238 V CB -1.468 30.471 31.823 0.194 0.000 0.679 238 V HN 0.041 nan 8.190 nan 0.000 0.458 239 A N 0.573 123.450 122.820 0.095 0.000 1.902 239 A HA -0.197 4.124 4.320 0.001 0.000 0.217 239 A C 2.258 179.892 177.584 0.083 0.000 1.181 239 A CA 2.168 54.265 52.037 0.100 0.000 0.623 239 A CB -0.602 18.474 19.000 0.127 0.000 0.818 239 A HN 0.649 nan 8.150 nan 0.000 0.443 240 K N -0.847 119.598 120.400 0.075 0.000 2.057 240 K HA -0.094 4.227 4.320 0.001 0.000 0.207 240 K C 2.066 178.709 176.600 0.072 0.000 1.049 240 K CA 1.727 58.053 56.287 0.065 0.000 0.931 240 K CB -0.427 32.106 32.500 0.054 0.000 0.714 240 K HN 0.480 nan 8.250 nan 0.000 0.440 241 T N 1.083 115.688 114.554 0.085 0.000 2.746 241 T HA -0.106 4.245 4.350 0.001 0.000 0.267 241 T C 2.041 176.790 174.700 0.082 0.000 1.039 241 T CA 1.151 63.304 62.100 0.089 0.000 1.142 241 T CB -0.197 68.734 68.868 0.105 0.000 0.866 241 T HN -0.052 nan 8.240 nan 0.000 0.444 242 V N 0.909 120.872 119.914 0.082 0.000 2.343 242 V HA -0.200 3.920 4.120 0.001 0.000 0.247 242 V C 2.821 178.960 176.094 0.075 0.000 1.051 242 V CA 1.310 63.656 62.300 0.078 0.000 1.036 242 V CB -0.771 31.101 31.823 0.082 0.000 0.654 242 V HN 0.607 nan 8.190 nan 0.000 0.451 243 C N 0.155 119.499 119.300 0.073 0.000 2.425 243 C HA -0.078 4.382 4.460 0.001 0.000 0.277 243 C C 3.085 178.128 174.990 0.089 0.000 1.280 243 C CA 0.674 59.735 59.018 0.072 0.000 1.744 243 C CB -1.350 26.427 27.740 0.062 0.000 1.989 243 C HN 0.636 nan 8.230 nan 0.000 0.491 244 A N 0.243 123.118 122.820 0.091 0.000 1.908 244 A HA -0.148 4.172 4.320 0.001 0.000 0.218 244 A C 2.077 179.736 177.584 0.124 0.000 1.181 244 A CA 1.548 53.654 52.037 0.115 0.000 0.627 244 A CB -0.597 18.463 19.000 0.099 0.000 0.818 244 A HN 0.628 nan 8.150 nan 0.000 0.445 245 L N -0.908 120.373 121.223 0.096 0.000 2.217 245 L HA -0.048 4.293 4.340 0.001 0.000 0.211 245 L C 2.106 179.022 176.870 0.077 0.000 1.107 245 L CA 0.526 55.416 54.840 0.084 0.000 0.783 245 L CB -0.223 41.877 42.059 0.069 0.000 0.919 245 L HN 0.360 nan 8.230 nan 0.000 0.442 246 L N -1.166 120.104 121.223 0.078 0.000 2.492 246 L HA 0.010 4.351 4.340 0.001 0.000 0.223 246 L C 1.693 178.605 176.870 0.069 0.000 1.132 246 L CA -0.105 54.774 54.840 0.065 0.000 0.850 246 L CB -0.277 41.818 42.059 0.058 0.000 0.966 246 L HN 0.279 nan 8.230 nan 0.000 0.454 247 S N -1.429 114.334 115.700 0.105 0.000 2.632 247 S HA 0.090 4.560 4.470 0.001 0.000 0.267 247 S C 0.589 175.226 174.600 0.063 0.000 1.193 247 S CA -0.590 57.692 58.200 0.136 0.000 1.003 247 S CB 0.694 64.066 63.200 0.287 0.000 1.073 247 S HN 0.099 nan 8.310 nan 0.000 0.553 248 D N -0.763 119.614 120.400 -0.039 0.000 2.325 248 D HA 0.131 4.771 4.640 0.001 0.000 0.225 248 D C 0.063 176.109 176.300 -0.423 0.000 1.096 248 D CA 0.251 54.096 54.000 -0.258 0.000 0.844 248 D CB -0.177 40.389 40.800 -0.390 0.000 0.925 248 D HN 0.649 nan 8.370 nan 0.000 0.513 249 W N 0.235 121.547 121.300 0.021 0.000 3.211 249 W HA 0.256 4.916 4.660 0.000 0.000 0.292 249 W C 0.671 177.204 176.519 0.023 0.000 1.268 249 W CA -0.119 57.239 57.345 0.021 0.000 1.702 249 W CB 0.481 29.954 29.460 0.022 0.000 1.092 249 W HN -0.164 nan 8.180 nan 0.000 0.643 250 L N 2.436 123.748 121.223 0.148 0.000 2.784 250 L HA 0.266 4.606 4.340 0.001 0.000 0.241 250 L C -1.456 175.437 176.870 0.040 0.000 1.352 250 L CA -1.066 53.834 54.840 0.099 0.000 0.911 250 L CB 0.739 42.859 42.059 0.103 0.000 1.227 250 L HN -0.257 nan 8.230 nan 0.000 0.501 251 P HA 0.006 nan 4.420 nan 0.000 0.241 251 P C 0.858 178.154 177.300 -0.007 0.000 1.191 251 P CA 0.470 63.554 63.100 -0.026 0.000 0.771 251 P CB 0.601 32.256 31.700 -0.076 0.000 0.929 252 A N -0.729 122.095 122.820 0.008 0.000 2.574 252 A HA 0.355 4.675 4.320 0.001 0.000 0.283 252 A C 0.313 177.907 177.584 0.018 0.000 1.270 252 A CA 0.020 52.063 52.037 0.010 0.000 0.945 252 A CB -0.298 18.708 19.000 0.010 0.000 1.127 252 A HN 0.020 nan 8.150 nan 0.000 0.522 253 T N 0.505 115.074 114.554 0.024 0.000 2.786 253 T HA 0.592 4.942 4.350 0.001 0.000 0.283 253 T C -0.559 174.155 174.700 0.024 0.000 0.992 253 T CA -0.164 61.952 62.100 0.027 0.000 0.954 253 T CB 1.388 70.279 68.868 0.038 0.000 0.934 253 T HN 0.196 nan 8.240 nan 0.000 0.440 254 T N 1.135 115.699 114.554 0.017 0.000 2.942 254 T HA 0.536 4.886 4.350 0.001 0.000 0.327 254 T C 0.731 175.435 174.700 0.007 0.000 1.360 254 T CA 0.576 62.687 62.100 0.018 0.000 1.055 254 T CB 0.969 69.850 68.868 0.021 0.000 1.261 254 T HN 1.036 nan 8.240 nan 0.000 0.485 255 G N 2.754 111.560 108.800 0.010 0.000 2.179 255 G HA2 -0.163 3.797 3.960 0.001 0.000 0.257 255 G HA3 -0.163 3.797 3.960 0.001 0.000 0.257 255 G C -0.126 174.759 174.900 -0.024 0.000 1.010 255 G CA 0.647 45.741 45.100 -0.009 0.000 0.736 255 G HN 0.810 nan 8.290 nan 0.000 0.513 256 D N -0.705 119.684 120.400 -0.019 0.000 2.449 256 D HA 0.733 5.373 4.640 0.001 0.000 0.250 256 D C 0.313 176.572 176.300 -0.067 0.000 1.050 256 D CA -0.582 53.403 54.000 -0.025 0.000 1.024 256 D CB 1.262 42.063 40.800 0.001 0.000 1.218 256 D HN 0.140 nan 8.370 nan 0.000 0.566 257 I N 1.855 122.371 120.570 -0.089 0.000 2.447 257 I HA 0.275 4.446 4.170 0.001 0.000 0.287 257 I C -0.465 175.504 176.117 -0.247 0.000 1.023 257 I CA -0.720 60.433 61.300 -0.244 0.000 1.083 257 I CB 1.946 39.711 38.000 -0.391 0.000 1.245 257 I HN 0.122 nan 8.210 nan 0.000 0.434 258 I N 6.244 126.673 120.570 -0.236 0.000 2.336 258 I HA 0.250 4.420 4.170 0.001 0.000 0.292 258 I C -0.705 175.291 176.117 -0.203 0.000 0.991 258 I CA -0.624 60.618 61.300 -0.096 0.000 1.227 258 I CB 1.030 39.031 38.000 0.000 0.000 1.366 258 I HN 0.408 nan 8.210 nan 0.000 0.466 259 Y N 4.364 124.668 120.300 0.006 0.000 2.425 259 Y HA 0.454 5.005 4.550 0.000 0.000 0.347 259 Y C 0.738 176.686 175.900 0.080 0.000 0.976 259 Y CA -0.662 57.434 58.100 -0.008 0.000 1.190 259 Y CB 1.171 39.583 38.460 -0.080 0.000 1.136 259 Y HN 0.630 nan 8.280 nan 0.000 0.517 260 A N 3.217 126.145 122.820 0.181 0.000 2.838 260 A HA 0.387 4.708 4.320 0.001 0.000 0.337 260 A C -0.037 177.690 177.584 0.238 0.000 1.383 260 A CA -0.465 51.717 52.037 0.243 0.000 0.985 260 A CB -0.431 18.708 19.000 0.233 0.000 1.157 260 A HN 0.771 nan 8.150 nan 0.000 0.497 261 D N 0.295 120.821 120.400 0.210 0.000 2.563 261 D HA 0.191 4.832 4.640 0.001 0.000 0.256 261 D C 0.880 177.297 176.300 0.194 0.000 1.400 261 D CA 0.563 54.541 54.000 -0.037 0.000 0.800 261 D CB -0.506 40.438 40.800 0.241 0.000 1.145 261 D HN 1.095 nan 8.370 nan 0.000 0.501 262 G N 0.447 109.493 108.800 0.411 0.000 2.162 262 G HA2 -0.095 3.865 3.960 0.001 0.000 0.260 262 G HA3 -0.095 3.865 3.960 0.001 0.000 0.260 262 G C 1.238 176.256 174.900 0.196 0.000 0.976 262 G CA 0.623 45.972 45.100 0.416 0.000 0.655 262 G HN 1.452 nan 8.290 nan 0.000 0.533 263 G N -1.190 107.686 108.800 0.126 0.000 2.137 263 G HA2 0.116 4.077 3.960 0.001 0.000 0.237 263 G HA3 0.116 4.077 3.960 0.001 0.000 0.237 263 G C 1.458 176.267 174.900 -0.152 0.000 1.002 263 G CA 1.197 46.291 45.100 -0.012 0.000 0.702 263 G HN 2.060 nan 8.290 nan 0.000 0.515 264 A N 0.391 123.082 122.820 -0.216 0.000 1.930 264 A HA 0.015 4.336 4.320 0.001 0.000 0.217 264 A C 1.986 179.246 177.584 -0.540 0.000 1.175 264 A CA 2.115 53.843 52.037 -0.515 0.000 0.627 264 A CB -0.626 17.655 19.000 -1.197 0.000 0.815 264 A HN 1.314 nan 8.150 nan 0.000 0.443 265 H N -0.530 118.218 119.070 -0.537 0.000 2.546 265 H HA 0.070 4.626 4.556 0.001 0.000 0.277 265 H C 0.621 175.717 175.328 -0.385 0.000 1.004 265 H CA 1.489 57.234 56.048 -0.505 0.000 1.231 265 H CB -0.104 29.361 29.762 -0.494 0.000 1.382 265 H HN 0.521 nan 8.280 nan 0.000 0.580 266 E N 0.707 120.429 120.200 -0.797 0.000 2.474 266 E HA 0.105 4.455 4.350 0.001 0.000 0.195 266 E C -0.027 176.362 176.600 -0.353 0.000 1.039 266 E CA -0.090 55.939 56.400 -0.619 0.000 0.881 266 E CB 0.530 29.869 29.700 -0.602 0.000 0.970 266 E HN 0.368 nan 8.360 nan 0.000 0.486 267 Q N 0.317 119.929 119.800 -0.313 0.000 2.353 267 Q HA 0.246 4.587 4.340 0.001 0.000 0.268 267 Q C 0.249 176.126 176.000 -0.204 0.000 1.045 267 Q CA -0.438 55.232 55.803 -0.221 0.000 0.811 267 Q CB 2.397 31.021 28.738 -0.190 0.000 1.305 267 Q HN 0.124 nan 8.270 nan 0.000 0.447 268 L N 1.884 123.014 121.223 -0.154 0.000 2.200 268 L HA 0.267 4.607 4.340 0.001 0.000 0.200 268 L C -0.033 176.770 176.870 -0.112 0.000 1.072 268 L CA 1.360 56.119 54.840 -0.134 0.000 0.787 268 L CB 0.311 42.305 42.059 -0.107 0.000 0.957 268 L HN 0.571 nan 8.230 nan 0.000 0.459 269 L N 0.000 121.167 121.223 -0.093 0.000 2.949 269 L HA 0.000 4.340 4.340 0.001 0.000 0.249 269 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 269 L CB 0.000 42.028 42.059 -0.053 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502