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 2gsm_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.825 176.870 -0.074 0.000 1.165 30 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 30 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 31 E N 2.805 122.954 120.200 -0.085 0.000 2.338 31 E HA 0.332 4.683 4.350 0.000 0.000 0.272 31 E C -0.807 175.684 176.600 -0.182 0.000 1.029 31 E CA -0.487 55.856 56.400 -0.095 0.000 0.872 31 E CB 0.962 30.620 29.700 -0.069 0.000 1.015 31 E HN 0.380 nan 8.360 nan 0.000 0.417 32 I N 6.825 127.319 120.570 -0.127 0.000 2.363 32 I HA 0.042 4.212 4.170 0.000 0.000 0.292 32 I C 0.744 176.747 176.117 -0.190 0.000 1.075 32 I CA 0.144 61.343 61.300 -0.170 0.000 1.333 32 I CB 0.368 38.379 38.000 0.019 0.000 1.415 32 I HN 0.648 nan 8.210 nan 0.000 0.502 33 I N 4.342 124.683 120.570 -0.382 0.000 3.366 33 I HA 0.150 4.321 4.170 0.000 0.000 0.267 33 I C 1.678 177.731 176.117 -0.106 0.000 1.149 33 I CA 0.158 61.322 61.300 -0.227 0.000 1.436 33 I CB 0.080 37.956 38.000 -0.207 0.000 1.379 33 I HN 0.597 nan 8.210 nan 0.000 0.460 34 G N 4.488 113.167 108.800 -0.203 0.000 2.865 34 G HA2 0.374 4.335 3.960 0.000 0.000 0.292 34 G HA3 0.374 4.335 3.960 0.000 0.000 0.292 34 G C -0.048 174.868 174.900 0.026 0.000 0.800 34 G CA -0.059 45.060 45.100 0.031 0.000 1.838 34 G HN 0.218 nan 8.290 nan 0.000 0.535 35 R N 1.772 122.319 120.500 0.078 0.000 2.692 35 R HA 0.458 4.799 4.340 0.000 0.000 0.269 35 R C -3.416 172.921 176.300 0.062 0.000 1.030 35 R CA -1.604 54.578 56.100 0.136 0.000 0.882 35 R CB 1.075 31.509 30.300 0.223 0.000 1.250 35 R HN 0.097 nan 8.270 nan 0.000 0.465 36 P HA 0.154 nan 4.420 nan 0.000 0.271 36 P C -1.031 176.274 177.300 0.007 0.000 1.218 36 P CA -0.139 62.964 63.100 0.005 0.000 0.780 36 P CB 0.858 32.545 31.700 -0.021 0.000 0.901 37 Q N 1.826 121.627 119.800 0.001 0.000 2.345 37 Q HA 0.456 4.796 4.340 0.000 0.000 0.268 37 Q C -2.228 173.766 176.000 -0.009 0.000 1.054 37 Q CA -2.030 53.774 55.803 0.002 0.000 0.835 37 Q CB 0.794 29.536 28.738 0.007 0.000 1.339 37 Q HN 0.351 nan 8.270 nan 0.000 0.447 38 P HA 0.011 nan 4.420 nan 0.000 0.263 38 P C 0.395 177.685 177.300 -0.016 0.000 1.195 38 P CA 0.811 63.904 63.100 -0.011 0.000 0.762 38 P CB 0.283 31.979 31.700 -0.006 0.000 0.799 39 G N 2.311 111.098 108.800 -0.022 0.000 2.166 39 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 39 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 39 G C 0.656 175.534 174.900 -0.035 0.000 0.986 39 G CA -0.138 44.945 45.100 -0.027 0.000 0.683 39 G HN 0.922 nan 8.290 nan 0.000 0.527 40 G N -0.730 108.048 108.800 -0.038 0.000 2.491 40 G HA2 0.525 4.485 3.960 0.000 0.000 0.238 40 G HA3 0.525 4.485 3.960 0.000 0.000 0.238 40 G C 1.009 175.866 174.900 -0.071 0.000 1.277 40 G CA 1.055 46.126 45.100 -0.047 0.000 0.851 40 G HN 1.283 nan 8.290 nan 0.000 0.573 41 T N -0.952 113.550 114.554 -0.087 0.000 3.016 41 T HA 0.417 4.768 4.350 0.000 0.000 0.271 41 T C 0.982 175.574 174.700 -0.180 0.000 0.968 41 T CA 0.465 62.494 62.100 -0.119 0.000 0.891 41 T CB 0.616 69.426 68.868 -0.097 0.000 1.149 41 T HN 0.800 nan 8.240 nan 0.000 0.524 42 G N 0.514 109.211 108.800 -0.171 0.000 2.705 42 G HA2 0.617 4.578 3.960 0.000 0.000 0.299 42 G HA3 0.617 4.578 3.960 0.000 0.000 0.299 42 G C -0.850 173.886 174.900 -0.273 0.000 1.315 42 G CA -1.075 43.882 45.100 -0.239 0.000 1.045 42 G HN 0.175 nan 8.290 nan 0.000 0.517 43 F N 0.122 119.946 119.950 -0.210 0.000 2.539 43 F HA 0.169 4.696 4.527 0.000 0.000 0.340 43 F C 1.573 177.309 175.800 -0.108 0.000 1.185 43 F CA 0.237 58.095 58.000 -0.237 0.000 1.333 43 F CB 0.502 39.124 39.000 -0.630 0.000 1.152 43 F HN 0.256 nan 8.300 nan 0.000 0.602 44 Q N 2.010 121.933 119.800 0.204 0.000 2.454 44 Q HA 0.134 4.474 4.340 0.000 0.000 0.247 44 Q C -2.138 174.006 176.000 0.240 0.000 1.028 44 Q CA -1.684 54.214 55.803 0.158 0.000 0.910 44 Q CB -0.031 28.775 28.738 0.115 0.000 1.276 44 Q HN 0.221 nan 8.270 nan 0.000 0.489 45 P HA -0.101 nan 4.420 nan 0.000 0.264 45 P C -0.729 176.681 177.300 0.185 0.000 1.183 45 P CA 0.360 63.583 63.100 0.204 0.000 0.763 45 P CB 0.547 32.336 31.700 0.149 0.000 0.807 46 S N 2.231 117.993 115.700 0.103 0.000 2.548 46 S HA 0.463 4.934 4.470 0.000 0.000 0.277 46 S C 0.652 175.250 174.600 -0.004 0.000 1.315 46 S CA 0.017 58.157 58.200 -0.100 0.000 1.050 46 S CB -0.255 62.719 63.200 -0.377 0.000 0.918 46 S HN 0.457 nan 8.310 nan 0.000 0.497 47 A N 3.482 126.290 122.820 -0.020 0.000 2.609 47 A HA 0.534 4.854 4.320 0.000 0.000 0.286 47 A C 0.291 177.820 177.584 -0.092 0.000 1.138 47 A CA 0.045 52.069 52.037 -0.022 0.000 0.960 47 A CB -0.168 18.768 19.000 -0.106 0.000 1.208 47 A HN 1.100 nan 8.150 nan 0.000 0.541 48 S N -1.306 114.334 115.700 -0.101 0.000 2.588 48 S HA 0.659 5.130 4.470 0.000 0.000 0.275 48 S C -2.551 171.978 174.600 -0.119 0.000 1.130 48 S CA -0.982 57.134 58.200 -0.140 0.000 0.855 48 S CB 1.973 65.048 63.200 -0.208 0.000 1.116 48 S HN -0.091 nan 8.310 nan 0.000 0.472 49 P HA -0.018 nan 4.420 nan 0.000 0.219 49 P C 1.559 178.817 177.300 -0.069 0.000 1.150 49 P CA 0.674 63.749 63.100 -0.042 0.000 0.814 49 P CB -0.156 31.564 31.700 0.033 0.000 0.787 50 V N 0.992 120.815 119.914 -0.152 0.000 2.295 50 V HA -0.228 3.892 4.120 0.000 0.000 0.246 50 V C 2.824 178.831 176.094 -0.145 0.000 1.049 50 V CA 2.318 64.519 62.300 -0.165 0.000 1.024 50 V CB -1.628 29.988 31.823 -0.345 0.000 0.648 50 V HN 0.105 nan 8.190 nan 0.000 0.447 51 A N -0.825 121.884 122.820 -0.186 0.000 1.933 51 A HA -0.222 4.099 4.320 0.000 0.000 0.218 51 A C 2.383 179.727 177.584 -0.400 0.000 1.175 51 A CA 2.394 54.281 52.037 -0.250 0.000 0.628 51 A CB -0.934 17.921 19.000 -0.241 0.000 0.814 51 A HN 0.487 nan 8.150 nan 0.000 0.444 52 T N -0.004 114.379 114.554 -0.284 0.000 2.720 52 T HA -0.201 4.149 4.350 0.000 0.000 0.268 52 T C 2.079 176.821 174.700 0.070 0.000 1.037 52 T CA 1.828 63.837 62.100 -0.153 0.000 1.144 52 T CB -0.264 68.593 68.868 -0.018 0.000 0.864 52 T HN 0.616 nan 8.240 nan 0.000 0.444 53 Q N -0.166 119.659 119.800 0.042 0.000 2.084 53 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 53 Q C 2.325 178.401 176.000 0.127 0.000 0.978 53 Q CA 1.076 56.943 55.803 0.105 0.000 0.844 53 Q CB -0.257 28.514 28.738 0.056 0.000 0.898 53 Q HN 0.408 nan 8.270 nan 0.000 0.426 54 I N 0.413 120.999 120.570 0.026 0.000 2.127 54 I HA -0.291 3.879 4.170 0.000 0.000 0.241 54 I C 2.060 178.166 176.117 -0.019 0.000 1.075 54 I CA 1.647 62.937 61.300 -0.017 0.000 1.334 54 I CB -1.485 36.438 38.000 -0.129 0.000 1.040 54 I HN 0.304 nan 8.210 nan 0.000 0.405 55 H N -2.011 116.897 119.070 -0.271 0.000 2.352 55 H HA -0.248 4.309 4.556 0.000 0.000 0.299 55 H C 2.322 177.622 175.328 -0.046 0.000 1.097 55 H CA 1.578 57.479 56.048 -0.246 0.000 1.311 55 H CB -0.239 29.409 29.762 -0.189 0.000 1.377 55 H HN 0.346 nan 8.280 nan 0.000 0.504 56 W N 0.796 122.163 121.300 0.112 0.000 2.379 56 W HA -0.152 4.508 4.660 0.000 0.000 0.307 56 W C 2.519 179.107 176.519 0.114 0.000 1.200 56 W CA 0.539 57.941 57.345 0.095 0.000 1.297 56 W CB -0.503 28.989 29.460 0.053 0.000 1.140 56 W HN 0.111 nan 8.180 nan 0.000 0.507 57 L N 0.661 122.092 121.223 0.347 0.000 2.017 57 L HA -0.207 4.133 4.340 0.000 0.000 0.208 57 L C 2.077 179.115 176.870 0.279 0.000 1.073 57 L CA 2.355 57.370 54.840 0.291 0.000 0.745 57 L CB -1.356 40.838 42.059 0.226 0.000 0.894 57 L HN 0.034 nan 8.230 nan 0.000 0.432 58 D N -0.980 119.553 120.400 0.223 0.000 2.123 58 D HA -0.182 4.458 4.640 0.000 0.000 0.196 58 D C 1.981 178.392 176.300 0.184 0.000 0.992 58 D CA 1.348 55.485 54.000 0.228 0.000 0.833 58 D CB -0.035 40.980 40.800 0.357 0.000 0.954 58 D HN 0.489 nan 8.370 nan 0.000 0.455 59 G N 0.174 109.072 108.800 0.163 0.000 2.446 59 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 59 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 59 G C 1.567 176.521 174.900 0.091 0.000 1.168 59 G CA 0.705 45.847 45.100 0.071 0.000 0.771 59 G HN 0.400 nan 8.290 nan 0.000 0.551 60 F N 1.282 121.242 119.950 0.017 0.000 2.075 60 F HA -0.034 4.493 4.527 0.000 0.000 0.297 60 F C 2.500 178.285 175.800 -0.026 0.000 1.113 60 F CA 1.466 59.454 58.000 -0.021 0.000 1.218 60 F CB -0.093 38.868 39.000 -0.064 0.000 0.984 60 F HN 0.095 nan 8.300 nan 0.000 0.472 61 I N -0.060 120.474 120.570 -0.059 0.000 2.286 61 I HA -0.259 3.911 4.170 0.000 0.000 0.248 61 I C 2.303 178.341 176.117 -0.131 0.000 1.115 61 I CA 0.866 62.079 61.300 -0.144 0.000 1.392 61 I CB -0.557 37.469 38.000 0.044 0.000 1.065 61 I HN 0.285 nan 8.210 nan 0.000 0.418 62 L N 0.664 121.851 121.223 -0.060 0.000 2.017 62 L HA -0.163 4.177 4.340 0.000 0.000 0.208 62 L C 2.451 179.264 176.870 -0.096 0.000 1.073 62 L CA 1.775 56.579 54.840 -0.059 0.000 0.745 62 L CB -0.523 41.516 42.059 -0.032 0.000 0.894 62 L HN -0.034 nan 8.230 nan 0.000 0.432 63 V N -0.055 119.785 119.914 -0.123 0.000 2.282 63 V HA -0.338 3.783 4.120 0.000 0.000 0.249 63 V C 2.546 178.540 176.094 -0.167 0.000 1.057 63 V CA 1.891 64.111 62.300 -0.134 0.000 1.032 63 V CB -0.673 31.073 31.823 -0.129 0.000 0.645 63 V HN 0.387 nan 8.190 nan 0.000 0.447 64 I N 0.422 120.834 120.570 -0.263 0.000 2.127 64 I HA -0.233 3.937 4.170 0.000 0.000 0.241 64 I C 2.468 178.504 176.117 -0.135 0.000 1.075 64 I CA 2.340 63.493 61.300 -0.244 0.000 1.334 64 I CB -1.105 36.687 38.000 -0.347 0.000 1.040 64 I HN 0.440 nan 8.210 nan 0.000 0.405 65 I N -0.838 119.667 120.570 -0.109 0.000 2.546 65 I HA -0.035 4.135 4.170 0.000 0.000 0.255 65 I C 2.569 178.663 176.117 -0.039 0.000 1.163 65 I CA 1.260 62.526 61.300 -0.057 0.000 1.457 65 I CB -0.616 37.360 38.000 -0.041 0.000 1.092 65 I HN 0.001 nan 8.210 nan 0.000 0.434 66 A N 1.644 124.434 122.820 -0.050 0.000 1.933 66 A HA 0.039 4.359 4.320 0.000 0.000 0.218 66 A C 2.574 180.149 177.584 -0.015 0.000 1.175 66 A CA 1.760 53.777 52.037 -0.033 0.000 0.628 66 A CB -0.857 18.118 19.000 -0.042 0.000 0.814 66 A HN 0.589 nan 8.150 nan 0.000 0.444 67 A N 0.162 122.963 122.820 -0.032 0.000 1.855 67 A HA -0.010 4.310 4.320 0.000 0.000 0.215 67 A C 1.938 179.544 177.584 0.035 0.000 1.191 67 A CA 1.575 53.602 52.037 -0.017 0.000 0.613 67 A CB -0.530 18.428 19.000 -0.070 0.000 0.829 67 A HN 0.364 nan 8.150 nan 0.000 0.442 68 I N 1.060 121.641 120.570 0.018 0.000 2.118 68 I HA -0.248 3.922 4.170 0.000 0.000 0.241 68 I C 2.870 179.067 176.117 0.133 0.000 1.070 68 I CA 2.400 63.750 61.300 0.083 0.000 1.327 68 I CB -1.913 36.110 38.000 0.038 0.000 1.034 68 I HN 0.579 nan 8.210 nan 0.000 0.405 69 T N -0.834 113.760 114.554 0.066 0.000 2.857 69 T HA -0.028 4.322 4.350 0.000 0.000 0.266 69 T C 2.041 176.776 174.700 0.058 0.000 1.048 69 T CA 0.636 62.765 62.100 0.049 0.000 1.139 69 T CB -0.381 68.496 68.868 0.016 0.000 0.874 69 T HN 0.098 nan 8.240 nan 0.000 0.455 70 I N 0.668 121.278 120.570 0.066 0.000 2.163 70 I HA -0.060 4.110 4.170 0.000 0.000 0.243 70 I C 2.252 178.438 176.117 0.115 0.000 1.085 70 I CA 1.404 62.745 61.300 0.068 0.000 1.347 70 I CB -1.244 36.790 38.000 0.057 0.000 1.044 70 I HN 0.274 nan 8.210 nan 0.000 0.408 71 F N 1.556 121.501 119.950 -0.007 0.000 2.043 71 F HA -0.276 4.251 4.527 0.000 0.000 0.297 71 F C 2.606 178.414 175.800 0.014 0.000 1.121 71 F CA 1.857 59.858 58.000 0.002 0.000 1.199 71 F CB -0.170 38.830 39.000 0.001 0.000 0.968 71 F HN -0.219 nan 8.300 nan 0.000 0.478 72 V N 0.140 120.041 119.914 -0.022 0.000 2.287 72 V HA -0.365 3.756 4.120 0.000 0.000 0.248 72 V C 2.268 178.300 176.094 -0.102 0.000 1.053 72 V CA 2.501 64.726 62.300 -0.124 0.000 1.027 72 V CB -1.065 30.747 31.823 -0.019 0.000 0.646 72 V HN 0.497 nan 8.190 nan 0.000 0.447 73 T N 0.311 114.843 114.554 -0.037 0.000 2.708 73 T HA -0.119 4.231 4.350 0.000 0.000 0.266 73 T C 1.880 176.571 174.700 -0.016 0.000 1.037 73 T CA 1.504 63.594 62.100 -0.018 0.000 1.146 73 T CB -0.299 68.570 68.868 0.000 0.000 0.865 73 T HN 0.303 nan 8.240 nan 0.000 0.435 74 L N 0.416 121.624 121.223 -0.025 0.000 2.083 74 L HA -0.047 4.293 4.340 0.000 0.000 0.209 74 L C 2.505 179.373 176.870 -0.002 0.000 1.083 74 L CA 1.077 55.912 54.840 -0.008 0.000 0.752 74 L CB -0.681 41.374 42.059 -0.006 0.000 0.899 74 L HN 0.259 nan 8.230 nan 0.000 0.433 75 L N -0.565 120.590 121.223 -0.114 0.000 2.046 75 L HA -0.243 4.097 4.340 0.000 0.000 0.208 75 L C 2.582 179.493 176.870 0.068 0.000 1.077 75 L CA 0.965 55.764 54.840 -0.069 0.000 0.747 75 L CB -0.448 41.457 42.059 -0.257 0.000 0.896 75 L HN 0.229 nan 8.230 nan 0.000 0.432 76 I N -0.036 120.550 120.570 0.025 0.000 2.142 76 I HA -0.284 3.887 4.170 0.000 0.000 0.240 76 I C 2.510 178.687 176.117 0.101 0.000 1.078 76 I CA 1.761 63.095 61.300 0.058 0.000 1.343 76 I CB -1.042 36.971 38.000 0.023 0.000 1.046 76 I HN 0.265 nan 8.210 nan 0.000 0.405 77 L N -0.760 120.520 121.223 0.095 0.000 2.093 77 L HA -0.244 4.097 4.340 0.000 0.000 0.208 77 L C 2.753 179.724 176.870 0.168 0.000 1.085 77 L CA 1.339 56.244 54.840 0.107 0.000 0.755 77 L CB -0.865 41.236 42.059 0.069 0.000 0.904 77 L HN 0.161 nan 8.230 nan 0.000 0.435 78 Y N 0.870 121.219 120.300 0.082 0.000 2.145 78 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 78 Y C 2.548 178.561 175.900 0.187 0.000 1.145 78 Y CA 1.539 59.721 58.100 0.135 0.000 1.148 78 Y CB -0.143 38.363 38.460 0.076 0.000 0.981 78 Y HN 0.098 nan 8.280 nan 0.000 0.507 79 A N -0.803 122.159 122.820 0.236 0.000 1.933 79 A HA -0.144 4.176 4.320 0.000 0.000 0.218 79 A C 2.275 179.962 177.584 0.172 0.000 1.175 79 A CA 1.856 54.061 52.037 0.280 0.000 0.628 79 A CB -1.235 17.987 19.000 0.370 0.000 0.814 79 A HN 0.359 nan 8.150 nan 0.000 0.444 80 V N -2.239 117.754 119.914 0.132 0.000 2.427 80 V HA -0.224 3.896 4.120 0.000 0.000 0.248 80 V C 2.131 178.276 176.094 0.085 0.000 1.051 80 V CA 1.775 64.148 62.300 0.121 0.000 1.048 80 V CB -0.785 31.109 31.823 0.118 0.000 0.666 80 V HN 0.884 nan 8.190 nan 0.000 0.456 81 W N 1.241 122.457 121.300 -0.141 0.000 2.407 81 W HA -0.152 4.508 4.660 0.000 0.000 0.305 81 W C 2.639 178.964 176.519 -0.323 0.000 1.196 81 W CA 1.804 59.022 57.345 -0.213 0.000 1.311 81 W CB -0.122 29.200 29.460 -0.231 0.000 1.135 81 W HN 0.039 nan 8.180 nan 0.000 0.514 82 R N -0.345 119.765 120.500 -0.648 0.000 2.093 82 R HA -0.026 4.314 4.340 0.000 0.000 0.224 82 R C 1.224 176.956 176.300 -0.947 0.000 1.101 82 R CA 1.532 56.948 56.100 -1.140 0.000 0.979 82 R CB -1.070 28.335 30.300 -1.491 0.000 0.877 82 R HN 0.203 nan 8.270 nan 0.000 0.441 83 F N 0.047 119.869 119.950 -0.214 0.000 2.654 83 F HA 0.276 4.803 4.527 0.000 0.000 0.303 83 F C 0.521 176.259 175.800 -0.104 0.000 1.099 83 F CA -0.826 57.098 58.000 -0.126 0.000 1.270 83 F CB -0.588 38.376 39.000 -0.060 0.000 1.024 83 F HN 0.039 nan 8.300 nan 0.000 0.548 84 H N 2.615 121.625 119.070 -0.101 0.000 3.038 84 H HA -0.070 4.487 4.556 0.000 0.000 0.338 84 H C 1.483 176.767 175.328 -0.073 0.000 1.041 84 H CA 1.149 57.142 56.048 -0.091 0.000 1.394 84 H CB 0.916 30.583 29.762 -0.157 0.000 1.357 84 H HN 0.559 nan 8.280 nan 0.000 0.600 85 E N 3.715 123.540 120.200 -0.625 0.000 2.209 85 E HA -0.194 4.157 4.350 0.000 0.000 0.196 85 E C 1.135 177.642 176.600 -0.156 0.000 0.993 85 E CA 0.871 57.067 56.400 -0.340 0.000 0.819 85 E CB 0.121 29.613 29.700 -0.347 0.000 0.745 85 E HN 0.421 nan 8.360 nan 0.000 0.477 86 K N 0.646 121.046 120.400 -0.000 0.000 2.217 86 K HA -0.051 4.269 4.320 0.000 0.000 0.202 86 K C 2.143 178.753 176.600 0.017 0.000 1.051 86 K CA 1.033 57.376 56.287 0.094 0.000 0.952 86 K CB -0.060 32.562 32.500 0.202 0.000 0.736 86 K HN 0.227 nan 8.250 nan 0.000 0.453 87 R N 0.320 120.812 120.500 -0.013 0.000 2.206 87 R HA 0.073 4.414 4.340 0.000 0.000 0.198 87 R C 0.311 176.558 176.300 -0.089 0.000 0.986 87 R CA 0.304 56.332 56.100 -0.119 0.000 1.029 87 R CB 0.418 30.542 30.300 -0.293 0.000 0.966 87 R HN -0.045 nan 8.270 nan 0.000 0.487 88 N N 1.048 119.724 118.700 -0.040 0.000 2.682 88 N HA 0.104 4.844 4.740 0.000 0.000 0.252 88 N C -0.347 175.163 175.510 0.000 0.000 1.081 88 N CA -0.144 52.918 53.050 0.019 0.000 0.844 88 N CB 1.258 39.833 38.487 0.147 0.000 1.167 88 N HN 0.084 nan 8.380 nan 0.000 0.523 89 K N 0.503 120.897 120.400 -0.010 0.000 2.167 89 K HA 0.086 4.407 4.320 0.000 0.000 0.203 89 K C 0.255 176.842 176.600 -0.021 0.000 1.052 89 K CA 0.784 57.057 56.287 -0.022 0.000 0.956 89 K CB 0.521 33.009 32.500 -0.019 0.000 0.735 89 K HN 0.232 nan 8.250 nan 0.000 0.451 90 V N 4.329 124.239 119.914 -0.007 0.000 2.357 90 V HA 0.189 4.310 4.120 0.000 0.000 0.284 90 V C -2.222 173.864 176.094 -0.014 0.000 1.018 90 V CA -1.873 60.420 62.300 -0.012 0.000 0.841 90 V CB 1.235 33.055 31.823 -0.004 0.000 0.991 90 V HN 0.140 nan 8.190 nan 0.000 0.437 91 P HA 0.397 nan 4.420 nan 0.000 0.275 91 P C -0.154 177.103 177.300 -0.071 0.000 1.228 91 P CA -0.099 62.958 63.100 -0.073 0.000 0.786 91 P CB 1.246 32.886 31.700 -0.100 0.000 0.927 92 A N 3.333 126.097 122.820 -0.094 0.000 2.346 92 A HA 0.234 4.554 4.320 0.000 0.000 0.255 92 A C 0.982 178.464 177.584 -0.169 0.000 1.113 92 A CA -0.098 51.902 52.037 -0.063 0.000 0.798 92 A CB 0.084 19.117 19.000 0.054 0.000 1.073 92 A HN 0.612 nan 8.150 nan 0.000 0.502 93 R N -1.074 119.358 120.500 -0.114 0.000 2.541 93 R HA 0.159 4.499 4.340 0.000 0.000 0.332 93 R C -0.611 175.621 176.300 -0.114 0.000 0.951 93 R CA -0.131 55.888 56.100 -0.134 0.000 1.136 93 R CB 0.141 30.415 30.300 -0.042 0.000 1.449 93 R HN 0.714 nan 8.270 nan 0.000 0.531 94 F N 0.634 120.567 119.950 -0.028 0.000 2.595 94 F HA 0.118 4.645 4.527 0.001 0.000 0.359 94 F C 1.052 176.829 175.800 -0.038 0.000 1.147 94 F CA 0.307 58.299 58.000 -0.012 0.000 1.341 94 F CB 0.509 39.505 39.000 -0.006 0.000 1.104 94 F HN -0.132 nan 8.300 nan 0.000 0.603 95 T N -2.051 112.591 114.554 0.147 0.000 3.192 95 T HA 0.304 4.655 4.350 0.000 0.000 0.295 95 T C -0.305 174.248 174.700 -0.245 0.000 0.947 95 T CA -0.242 61.808 62.100 -0.084 0.000 0.916 95 T CB -0.726 68.010 68.868 -0.219 0.000 1.169 95 T HN 0.811 nan 8.240 nan 0.000 0.540 96 H N 1.174 120.372 119.070 0.213 0.000 2.961 96 H HA 0.630 5.186 4.556 0.001 0.000 0.371 96 H C -1.238 174.107 175.328 0.029 0.000 1.190 96 H CA -0.708 55.399 56.048 0.100 0.000 1.138 96 H CB 2.066 31.857 29.762 0.049 0.000 1.816 96 H HN 0.099 nan 8.280 nan 0.000 0.551 97 N N 0.984 119.721 118.700 0.061 0.000 3.153 97 N HA 0.004 4.744 4.740 0.000 0.000 0.208 97 N C 0.047 175.459 175.510 -0.164 0.000 1.462 97 N CA -0.024 52.972 53.050 -0.090 0.000 0.754 97 N CB 0.908 39.293 38.487 -0.170 0.000 1.558 97 N HN 0.434 nan 8.380 nan 0.000 0.605 98 S N 1.749 117.385 115.700 -0.105 0.000 2.359 98 S HA -0.083 4.387 4.470 0.000 0.000 0.223 98 S C -0.963 173.539 174.600 -0.163 0.000 1.039 98 S CA 1.600 59.728 58.200 -0.120 0.000 1.042 98 S CB -0.384 62.768 63.200 -0.079 0.000 0.915 98 S HN 0.523 nan 8.310 nan 0.000 0.439 99 P HA -0.108 nan 4.420 nan 0.000 0.214 99 P C 1.654 178.841 177.300 -0.188 0.000 1.163 99 P CA 0.794 63.817 63.100 -0.128 0.000 0.889 99 P CB -0.104 31.538 31.700 -0.096 0.000 0.790 100 L N 0.078 121.149 121.223 -0.253 0.000 2.046 100 L HA -0.172 4.169 4.340 0.000 0.000 0.208 100 L C 2.089 178.505 176.870 -0.755 0.000 1.077 100 L CA 1.933 56.559 54.840 -0.356 0.000 0.747 100 L CB -1.229 40.632 42.059 -0.329 0.000 0.896 100 L HN -0.056 nan 8.230 nan 0.000 0.432 101 E N -0.642 119.003 120.200 -0.925 0.000 2.110 101 E HA -0.216 4.134 4.350 0.000 0.000 0.193 101 E C 2.109 178.367 176.600 -0.569 0.000 0.988 101 E CA 1.131 56.821 56.400 -1.184 0.000 0.804 101 E CB -0.052 29.317 29.700 -0.551 0.000 0.745 101 E HN 0.420 nan 8.360 nan 0.000 0.458 102 I N 0.916 121.308 120.570 -0.295 0.000 2.233 102 I HA -0.167 4.004 4.170 0.000 0.000 0.243 102 I C 2.448 178.532 176.117 -0.054 0.000 1.093 102 I CA 0.978 62.210 61.300 -0.113 0.000 1.380 102 I CB -1.473 36.481 38.000 -0.077 0.000 1.067 102 I HN -0.006 nan 8.210 nan 0.000 0.413 103 A N 0.841 123.613 122.820 -0.080 0.000 1.908 103 A HA -0.218 4.102 4.320 0.000 0.000 0.218 103 A C 1.936 179.605 177.584 0.141 0.000 1.181 103 A CA 1.862 53.909 52.037 0.017 0.000 0.627 103 A CB -1.319 17.686 19.000 0.009 0.000 0.818 103 A HN 0.654 nan 8.150 nan 0.000 0.445 104 W N 0.255 121.589 121.300 0.056 0.000 3.077 104 W HA 0.246 4.907 4.660 0.001 0.000 0.245 104 W C 0.775 177.328 176.519 0.055 0.000 1.316 104 W CA 0.859 58.244 57.345 0.067 0.000 1.537 104 W CB -1.458 28.055 29.460 0.088 0.000 1.131 104 W HN 0.111 nan 8.180 nan 0.000 0.695 105 T N 0.842 115.624 114.554 0.380 0.000 3.046 105 T HA 0.021 4.371 4.350 0.000 0.000 0.242 105 T C 1.763 176.555 174.700 0.153 0.000 1.018 105 T CA 0.796 63.051 62.100 0.259 0.000 1.131 105 T CB 0.104 69.094 68.868 0.203 0.000 0.904 105 T HN -0.087 nan 8.240 nan 0.000 0.459 106 I N 1.538 122.179 120.570 0.118 0.000 2.286 106 I HA -0.006 4.165 4.170 0.000 0.000 0.245 106 I C 2.485 178.648 176.117 0.077 0.000 1.104 106 I CA 0.570 61.917 61.300 0.080 0.000 1.397 106 I CB -1.372 36.660 38.000 0.054 0.000 1.072 106 I HN 0.066 nan 8.210 nan 0.000 0.417 107 V N 2.076 122.042 119.914 0.087 0.000 2.261 107 V HA -0.168 3.952 4.120 0.000 0.000 0.246 107 V C -0.070 176.062 176.094 0.063 0.000 1.047 107 V CA 2.138 64.478 62.300 0.066 0.000 1.015 107 V CB -1.873 29.986 31.823 0.060 0.000 0.642 107 V HN 0.242 nan 8.190 nan 0.000 0.446 108 P HA -0.176 nan 4.420 nan 0.000 0.216 108 P C 1.853 179.191 177.300 0.064 0.000 1.153 108 P CA 1.684 64.824 63.100 0.066 0.000 0.858 108 P CB -0.079 31.667 31.700 0.076 0.000 0.789 109 I N -1.309 119.304 120.570 0.071 0.000 2.208 109 I HA -0.215 3.955 4.170 0.000 0.000 0.245 109 I C 2.132 178.288 176.117 0.065 0.000 1.097 109 I CA 1.533 62.873 61.300 0.066 0.000 1.363 109 I CB -0.734 37.304 38.000 0.064 0.000 1.051 109 I HN -0.135 nan 8.210 nan 0.000 0.413 110 V N 1.095 121.047 119.914 0.063 0.000 2.358 110 V HA -0.246 3.874 4.120 0.000 0.000 0.246 110 V C 2.341 178.482 176.094 0.079 0.000 1.047 110 V CA 1.598 63.937 62.300 0.066 0.000 1.035 110 V CB -0.345 31.512 31.823 0.057 0.000 0.658 110 V HN 0.305 nan 8.190 nan 0.000 0.452 111 I N -0.267 120.341 120.570 0.064 0.000 2.194 111 I HA -0.311 3.859 4.170 0.000 0.000 0.246 111 I C 2.315 178.487 176.117 0.090 0.000 1.093 111 I CA 1.797 63.134 61.300 0.061 0.000 1.355 111 I CB -0.310 37.703 38.000 0.021 0.000 1.046 111 I HN 0.271 nan 8.210 nan 0.000 0.413 112 L N -0.480 120.793 121.223 0.083 0.000 2.072 112 L HA -0.153 4.187 4.340 0.000 0.000 0.205 112 L C 2.531 179.471 176.870 0.116 0.000 1.079 112 L CA 0.801 55.697 54.840 0.094 0.000 0.752 112 L CB -0.564 41.539 42.059 0.074 0.000 0.906 112 L HN 0.040 nan 8.230 nan 0.000 0.436 113 V N 0.224 120.201 119.914 0.104 0.000 2.332 113 V HA -0.322 3.799 4.120 0.000 0.000 0.248 113 V C 2.780 178.960 176.094 0.144 0.000 1.055 113 V CA 1.801 64.162 62.300 0.102 0.000 1.038 113 V CB -1.015 30.853 31.823 0.076 0.000 0.651 113 V HN 0.485 nan 8.190 nan 0.000 0.450 114 A N 0.169 123.100 122.820 0.185 0.000 1.851 114 A HA -0.234 4.086 4.320 0.000 0.000 0.216 114 A C 2.185 180.027 177.584 0.429 0.000 1.195 114 A CA 2.267 54.485 52.037 0.301 0.000 0.622 114 A CB -0.645 18.547 19.000 0.320 0.000 0.831 114 A HN 0.477 nan 8.150 nan 0.000 0.444 115 I N -0.154 120.646 120.570 0.384 0.000 2.151 115 I HA -0.269 3.902 4.170 0.000 0.000 0.243 115 I C 2.726 179.029 176.117 0.310 0.000 1.080 115 I CA 1.360 62.907 61.300 0.412 0.000 1.339 115 I CB -0.656 37.505 38.000 0.269 0.000 1.039 115 I HN 0.413 nan 8.210 nan 0.000 0.409 116 G N 0.294 109.221 108.800 0.212 0.000 2.505 116 G HA2 -0.327 3.634 3.960 0.000 0.000 0.220 116 G HA3 -0.327 3.634 3.960 0.000 0.000 0.220 116 G C 1.803 176.779 174.900 0.127 0.000 1.145 116 G CA 0.979 46.171 45.100 0.153 0.000 0.761 116 G HN 0.535 nan 8.290 nan 0.000 0.571 117 A N -0.194 122.696 122.820 0.116 0.000 1.969 117 A HA 0.222 4.542 4.320 0.000 0.000 0.218 117 A C 2.114 179.611 177.584 -0.145 0.000 1.169 117 A CA 1.249 53.266 52.037 -0.034 0.000 0.635 117 A CB -0.365 18.584 19.000 -0.085 0.000 0.810 117 A HN 0.331 nan 8.150 nan 0.000 0.445 118 F N -1.036 118.893 119.950 -0.035 0.000 2.473 118 F HA 0.045 4.573 4.527 0.000 0.000 0.294 118 F C 2.784 178.581 175.800 -0.005 0.000 1.103 118 F CA 1.112 59.062 58.000 -0.084 0.000 1.442 118 F CB -0.057 38.802 39.000 -0.236 0.000 1.097 118 F HN 0.255 nan 8.300 nan 0.000 0.547 119 S N 0.027 115.865 115.700 0.230 0.000 2.406 119 S HA -0.037 4.433 4.470 0.000 0.000 0.224 119 S C 2.074 176.771 174.600 0.161 0.000 1.030 119 S CA 0.678 58.994 58.200 0.193 0.000 0.958 119 S CB -0.305 63.013 63.200 0.197 0.000 0.811 119 S HN 0.301 nan 8.310 nan 0.000 0.489 120 L N 1.558 122.864 121.223 0.137 0.000 2.046 120 L HA 0.000 4.341 4.340 0.000 0.000 0.208 120 L C -0.840 176.145 176.870 0.191 0.000 1.077 120 L CA 1.198 56.143 54.840 0.175 0.000 0.747 120 L CB -1.303 40.823 42.059 0.111 0.000 0.896 120 L HN 0.290 nan 8.230 nan 0.000 0.432 121 P HA -0.158 nan 4.420 nan 0.000 0.214 121 P C 1.949 179.337 177.300 0.147 0.000 1.163 121 P CA 1.270 64.394 63.100 0.040 0.000 0.883 121 P CB -0.008 31.663 31.700 -0.048 0.000 0.788 122 V N -0.375 119.618 119.914 0.131 0.000 2.324 122 V HA -0.246 3.875 4.120 0.000 0.000 0.250 122 V C 2.464 178.658 176.094 0.166 0.000 1.060 122 V CA 1.826 64.209 62.300 0.138 0.000 1.042 122 V CB -1.329 30.570 31.823 0.128 0.000 0.650 122 V HN 0.057 nan 8.190 nan 0.000 0.450 123 L N -0.646 120.692 121.223 0.192 0.000 2.017 123 L HA -0.128 4.213 4.340 0.000 0.000 0.208 123 L C 2.159 179.132 176.870 0.172 0.000 1.073 123 L CA 2.026 56.968 54.840 0.170 0.000 0.745 123 L CB -0.820 41.344 42.059 0.174 0.000 0.894 123 L HN 0.238 nan 8.230 nan 0.000 0.432 124 F N 0.085 120.072 119.950 0.062 0.000 2.134 124 F HA -0.213 4.314 4.527 0.001 0.000 0.299 124 F C 2.502 178.354 175.800 0.088 0.000 1.097 124 F CA 1.820 59.854 58.000 0.057 0.000 1.264 124 F CB -0.858 38.158 39.000 0.028 0.000 1.001 124 F HN 0.311 nan 8.300 nan 0.000 0.479 125 N N 0.002 118.871 118.700 0.281 0.000 2.166 125 N HA -0.192 4.549 4.740 0.000 0.000 0.186 125 N C 1.781 177.531 175.510 0.401 0.000 1.019 125 N CA 1.332 54.547 53.050 0.274 0.000 0.856 125 N CB -0.192 38.437 38.487 0.238 0.000 0.993 125 N HN 0.355 nan 8.380 nan 0.000 0.426 126 Q N -1.046 118.924 119.800 0.283 0.000 2.079 126 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 126 Q C 1.167 177.349 176.000 0.302 0.000 0.974 126 Q CA 1.000 56.949 55.803 0.243 0.000 0.840 126 Q CB 0.176 28.975 28.738 0.101 0.000 0.898 126 Q HN 0.438 nan 8.270 nan 0.000 0.430 127 Q N -0.139 119.765 119.800 0.173 0.000 2.352 127 Q HA 0.096 4.436 4.340 0.000 0.000 0.212 127 Q C -0.290 175.742 176.000 0.054 0.000 0.888 127 Q CA 0.322 56.175 55.803 0.084 0.000 0.934 127 Q CB 0.789 29.500 28.738 -0.046 0.000 1.093 127 Q HN 0.341 nan 8.270 nan 0.000 0.523 128 E N 1.343 121.576 120.200 0.056 0.000 2.070 128 E HA 0.177 4.528 4.350 0.000 0.000 0.282 128 E C -0.625 175.914 176.600 -0.102 0.000 1.104 128 E CA -0.277 56.110 56.400 -0.023 0.000 0.876 128 E CB 0.503 30.194 29.700 -0.015 0.000 1.055 128 E HN 0.108 nan 8.360 nan 0.000 0.401 129 I N 6.818 127.333 120.570 -0.093 0.000 2.494 129 I HA 0.046 4.217 4.170 0.000 0.000 0.289 129 I C -1.391 174.552 176.117 -0.289 0.000 1.106 129 I CA -1.188 60.011 61.300 -0.168 0.000 1.369 129 I CB -0.206 37.767 38.000 -0.046 0.000 1.410 129 I HN 0.362 nan 8.210 nan 0.000 0.523 130 P HA 0.172 nan 4.420 nan 0.000 0.277 130 P C -0.484 176.650 177.300 -0.276 0.000 1.276 130 P CA -0.607 62.233 63.100 -0.434 0.000 0.788 130 P CB 0.532 31.827 31.700 -0.674 0.000 1.114 131 E N -0.678 119.390 120.200 -0.220 0.000 2.344 131 E HA 0.351 4.702 4.350 0.000 0.000 0.270 131 E C -0.128 176.382 176.600 -0.150 0.000 1.021 131 E CA -0.386 55.923 56.400 -0.152 0.000 0.887 131 E CB 0.476 30.104 29.700 -0.120 0.000 0.997 131 E HN 0.441 nan 8.360 nan 0.000 0.429 132 A N 3.692 126.442 122.820 -0.117 0.000 2.366 132 A HA 0.067 4.387 4.320 0.000 0.000 0.272 132 A C 0.348 177.880 177.584 -0.087 0.000 1.135 132 A CA -0.473 51.497 52.037 -0.111 0.000 0.804 132 A CB 0.421 19.363 19.000 -0.097 0.000 1.064 132 A HN 0.671 nan 8.150 nan 0.000 0.499 133 D N 0.892 121.235 120.400 -0.095 0.000 2.183 133 D HA 0.063 4.703 4.640 0.000 0.000 0.205 133 D C 0.081 176.359 176.300 -0.036 0.000 0.962 133 D CA 1.438 55.402 54.000 -0.061 0.000 0.849 133 D CB 0.290 41.046 40.800 -0.073 0.000 0.978 133 D HN 0.258 nan 8.370 nan 0.000 0.488 134 V N 0.573 120.438 119.914 -0.081 0.000 2.638 134 V HA 0.301 4.421 4.120 0.000 0.000 0.306 134 V C -0.360 175.672 176.094 -0.103 0.000 1.052 134 V CA -0.589 61.682 62.300 -0.048 0.000 0.885 134 V CB 2.373 34.139 31.823 -0.096 0.000 0.999 134 V HN -0.149 nan 8.190 nan 0.000 0.424 135 T N 4.012 118.526 114.554 -0.066 0.000 2.792 135 T HA 0.654 5.004 4.350 0.000 0.000 0.280 135 T C -0.613 173.964 174.700 -0.204 0.000 0.990 135 T CA -0.395 61.635 62.100 -0.118 0.000 0.960 135 T CB 1.551 70.381 68.868 -0.064 0.000 0.939 135 T HN 0.372 nan 8.240 nan 0.000 0.439 136 V N 3.768 123.511 119.914 -0.286 0.000 2.487 136 V HA 0.520 4.640 4.120 0.000 0.000 0.298 136 V C -0.050 175.889 176.094 -0.257 0.000 1.028 136 V CA -1.039 61.027 62.300 -0.390 0.000 0.860 136 V CB 1.874 33.408 31.823 -0.481 0.000 0.991 136 V HN 0.749 nan 8.190 nan 0.000 0.427 137 K N 3.896 124.182 120.400 -0.189 0.000 2.213 137 K HA 0.716 5.037 4.320 0.000 0.000 0.270 137 K C -1.365 175.107 176.600 -0.213 0.000 1.002 137 K CA -0.394 55.791 56.287 -0.169 0.000 0.868 137 K CB 1.639 34.082 32.500 -0.094 0.000 1.093 137 K HN 0.500 nan 8.250 nan 0.000 0.454 138 V N 3.575 123.304 119.914 -0.307 0.000 2.459 138 V HA 0.362 4.482 4.120 0.000 0.000 0.295 138 V C -0.498 175.467 176.094 -0.214 0.000 1.029 138 V CA -0.733 61.313 62.300 -0.422 0.000 0.874 138 V CB 1.829 33.179 31.823 -0.788 0.000 0.985 138 V HN 0.866 nan 8.190 nan 0.000 0.438 139 T N 3.358 117.830 114.554 -0.136 0.000 2.812 139 T HA 0.573 4.923 4.350 0.000 0.000 0.282 139 T C 0.334 174.905 174.700 -0.215 0.000 0.990 139 T CA -0.381 61.611 62.100 -0.179 0.000 0.960 139 T CB 1.577 70.289 68.868 -0.259 0.000 0.948 139 T HN 0.944 nan 8.240 nan 0.000 0.438 140 G N 2.112 110.668 108.800 -0.407 0.000 2.353 140 G HA2 0.573 4.533 3.960 0.000 0.000 0.284 140 G HA3 0.573 4.533 3.960 0.000 0.000 0.284 140 G C -1.418 172.720 174.900 -1.271 0.000 1.172 140 G CA -0.161 44.283 45.100 -1.093 0.000 0.854 140 G HN 0.595 nan 8.290 nan 0.000 0.485 141 Y N -0.408 119.027 120.300 -1.442 0.000 2.576 141 Y HA 0.352 4.902 4.550 0.000 0.000 0.346 141 Y C 0.468 175.674 175.900 -1.157 0.000 1.018 141 Y CA -0.839 56.569 58.100 -1.153 0.000 1.050 141 Y CB 2.084 39.584 38.460 -1.599 0.000 1.280 141 Y HN 0.416 nan 8.280 nan 0.000 0.474 142 Q N 2.262 121.645 119.800 -0.696 0.000 2.344 142 Q HA 0.130 4.470 4.340 0.000 0.000 0.253 142 Q C -1.393 174.231 176.000 -0.627 0.000 1.050 142 Q CA 0.084 55.096 55.803 -1.317 0.000 0.912 142 Q CB 0.606 28.238 28.738 -1.843 0.000 1.258 142 Q HN 0.497 nan 8.270 nan 0.000 0.443 143 W N 5.553 126.968 121.300 0.191 0.000 2.481 143 W HA 0.251 4.911 4.660 -0.000 0.000 0.285 143 W C -0.948 175.633 176.519 0.104 0.000 1.017 143 W CA -0.632 56.750 57.345 0.063 0.000 1.499 143 W CB 0.488 30.052 29.460 0.173 0.000 1.381 143 W HN 0.604 nan 8.180 nan 0.000 0.390 144 Y N -0.817 119.346 120.300 -0.227 0.000 2.814 144 Y HA 0.613 5.163 4.550 0.001 0.000 0.348 144 Y C -1.911 173.710 175.900 -0.465 0.000 1.245 144 Y CA -2.450 55.444 58.100 -0.343 0.000 1.086 144 Y CB 0.585 38.591 38.460 -0.755 0.000 1.373 144 Y HN 0.037 nan 8.280 nan 0.000 0.451 145 W N 0.847 122.210 121.300 0.103 0.000 2.573 145 W HA 0.734 5.394 4.660 0.001 0.000 0.326 145 W C 0.023 176.591 176.519 0.082 0.000 1.049 145 W CA -1.032 56.327 57.345 0.024 0.000 1.220 145 W CB 2.463 31.962 29.460 0.065 0.000 1.373 145 W HN 0.902 nan 8.180 nan 0.000 0.507 146 G N 1.994 110.932 108.800 0.230 0.000 2.372 146 G HA2 0.604 4.564 3.960 0.000 0.000 0.323 146 G HA3 0.604 4.564 3.960 0.000 0.000 0.323 146 G C -2.011 172.769 174.900 -0.200 0.000 1.152 146 G CA -0.432 44.770 45.100 0.170 0.000 0.906 146 G HN 0.400 nan 8.290 nan 0.000 0.460 147 Y N 0.464 120.696 120.300 -0.114 0.000 2.429 147 Y HA 0.519 5.070 4.550 0.001 0.000 0.342 147 Y C 0.422 176.210 175.900 -0.187 0.000 1.004 147 Y CA -0.691 57.260 58.100 -0.249 0.000 1.075 147 Y CB 2.487 40.643 38.460 -0.507 0.000 1.214 147 Y HN 0.499 nan 8.280 nan 0.000 0.455 148 E N 1.894 122.145 120.200 0.085 0.000 2.292 148 E HA 0.348 4.698 4.350 0.000 0.000 0.272 148 E C -1.885 174.846 176.600 0.219 0.000 0.881 148 E CA -0.960 55.540 56.400 0.168 0.000 0.754 148 E CB 1.921 31.675 29.700 0.091 0.000 1.201 148 E HN 0.444 nan 8.360 nan 0.000 0.425 149 Y N 2.517 122.883 120.300 0.109 0.000 2.721 149 Y HA 0.222 4.773 4.550 0.001 0.000 0.328 149 Y C -1.714 174.235 175.900 0.082 0.000 1.003 149 Y CA -2.592 55.583 58.100 0.126 0.000 1.275 149 Y CB 0.755 39.334 38.460 0.199 0.000 1.097 149 Y HN 0.476 nan 8.280 nan 0.000 0.514 150 P HA -0.137 nan 4.420 nan 0.000 0.218 150 P C 0.734 178.094 177.300 0.099 0.000 1.149 150 P CA 1.451 64.612 63.100 0.102 0.000 0.817 150 P CB 0.604 32.335 31.700 0.051 0.000 0.785 151 D N -0.432 120.038 120.400 0.116 0.000 2.269 151 D HA -0.092 4.548 4.640 0.000 0.000 0.208 151 D C 1.492 177.844 176.300 0.086 0.000 0.963 151 D CA 0.967 55.023 54.000 0.095 0.000 0.864 151 D CB -0.091 40.773 40.800 0.106 0.000 0.936 151 D HN 0.270 nan 8.370 nan 0.000 0.505 152 E N 0.189 120.462 120.200 0.122 0.000 2.511 152 E HA 0.034 4.384 4.350 0.000 0.000 0.209 152 E C -0.029 176.589 176.600 0.029 0.000 0.986 152 E CA -0.012 56.415 56.400 0.045 0.000 0.974 152 E CB 0.361 30.075 29.700 0.024 0.000 1.030 152 E HN 0.346 nan 8.360 nan 0.000 0.490 153 E N 0.760 121.011 120.200 0.086 0.000 2.360 153 E HA -0.216 4.134 4.350 0.000 0.000 0.238 153 E C -0.303 176.359 176.600 0.102 0.000 1.186 153 E CA 0.362 56.821 56.400 0.098 0.000 0.719 153 E CB -1.821 27.935 29.700 0.093 0.000 1.236 153 E HN 0.319 nan 8.360 nan 0.000 0.386 154 I N 0.997 121.632 120.570 0.109 0.000 2.412 154 I HA 0.326 4.497 4.170 0.000 0.000 0.296 154 I C 0.449 176.707 176.117 0.235 0.000 0.987 154 I CA -0.447 60.912 61.300 0.099 0.000 1.180 154 I CB 1.700 39.603 38.000 -0.162 0.000 1.340 154 I HN 0.146 nan 8.210 nan 0.000 0.455 155 S N 5.829 121.702 115.700 0.288 0.000 2.556 155 S HA 0.873 5.344 4.470 0.000 0.000 0.271 155 S C -0.892 173.964 174.600 0.427 0.000 1.135 155 S CA -0.682 57.678 58.200 0.267 0.000 0.858 155 S CB 2.134 65.448 63.200 0.189 0.000 1.114 155 S HN 0.605 nan 8.310 nan 0.000 0.468 156 F N -1.399 118.748 119.950 0.329 0.000 2.807 156 F HA 0.873 5.400 4.527 0.001 0.000 0.316 156 F C -1.397 174.631 175.800 0.381 0.000 1.162 156 F CA -1.072 57.123 58.000 0.325 0.000 0.910 156 F CB 0.485 39.693 39.000 0.346 0.000 1.314 156 F HN 0.521 nan 8.300 nan 0.000 0.454 157 E N 0.271 120.808 120.200 0.561 0.000 2.221 157 E HA 0.638 4.989 4.350 0.000 0.000 0.268 157 E C -1.362 175.581 176.600 0.571 0.000 0.933 157 E CA -1.091 55.564 56.400 0.425 0.000 0.809 157 E CB 1.981 31.767 29.700 0.144 0.000 1.190 157 E HN 0.694 nan 8.360 nan 0.000 0.406 158 S N 1.797 117.780 115.700 0.472 0.000 2.707 158 S HA 0.531 5.001 4.470 0.000 0.000 0.303 158 S C -1.738 173.050 174.600 0.313 0.000 1.132 158 S CA -0.529 57.999 58.200 0.547 0.000 1.046 158 S CB 0.011 63.692 63.200 0.802 0.000 1.004 158 S HN 0.408 nan 8.310 nan 0.000 0.483 159 Y N 2.663 123.190 120.300 0.377 0.000 2.468 159 Y HA 0.465 5.015 4.550 0.000 0.000 0.342 159 Y C 0.555 176.612 175.900 0.263 0.000 1.021 159 Y CA -1.031 57.252 58.100 0.305 0.000 1.079 159 Y CB 1.571 40.145 38.460 0.189 0.000 1.226 159 Y HN 0.620 nan 8.280 nan 0.000 0.460 160 M N 3.602 123.436 119.600 0.391 0.000 2.260 160 M HA 0.137 4.617 4.480 0.000 0.000 0.348 160 M C -0.703 175.735 176.300 0.231 0.000 1.342 160 M CA 0.394 55.841 55.300 0.245 0.000 1.040 160 M CB 0.129 32.838 32.600 0.182 0.000 1.810 160 M HN 0.563 nan 8.290 nan 0.000 0.453 161 I N 5.449 126.133 120.570 0.190 0.000 2.587 161 I HA 0.054 4.224 4.170 0.000 0.000 0.284 161 I C 1.251 177.521 176.117 0.255 0.000 1.134 161 I CA 1.053 62.474 61.300 0.202 0.000 1.410 161 I CB 0.024 38.144 38.000 0.199 0.000 1.392 161 I HN 1.086 nan 8.210 nan 0.000 0.545 162 G N 3.775 112.699 108.800 0.207 0.000 2.201 162 G HA2 -0.248 3.712 3.960 0.000 0.000 0.212 162 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 162 G C 0.304 175.280 174.900 0.127 0.000 0.994 162 G CA 0.069 45.302 45.100 0.221 0.000 0.644 162 G HN 0.740 nan 8.290 nan 0.000 0.508 163 S N 0.537 116.308 115.700 0.118 0.000 2.600 163 S HA 0.556 5.026 4.470 0.000 0.000 0.265 163 S C -0.714 173.905 174.600 0.033 0.000 1.325 163 S CA -0.289 57.962 58.200 0.084 0.000 1.002 163 S CB 1.784 65.106 63.200 0.203 0.000 0.921 163 S HN -0.008 nan 8.310 nan 0.000 0.554 164 P HA -0.126 nan 4.420 nan 0.000 0.216 164 P C 1.588 178.844 177.300 -0.072 0.000 1.150 164 P CA 2.029 65.122 63.100 -0.012 0.000 0.843 164 P CB -0.307 31.404 31.700 0.019 0.000 0.787 165 A N -0.512 122.212 122.820 -0.160 0.000 1.948 165 A HA -0.202 4.119 4.320 0.000 0.000 0.220 165 A C 2.049 179.503 177.584 -0.217 0.000 1.177 165 A CA 2.491 54.302 52.037 -0.378 0.000 0.636 165 A CB -1.875 16.476 19.000 -1.083 0.000 0.815 165 A HN 0.374 nan 8.150 nan 0.000 0.449 166 T N -4.943 109.555 114.554 -0.092 0.000 3.163 166 T HA 0.444 4.795 4.350 0.000 0.000 0.252 166 T C 1.173 175.863 174.700 -0.016 0.000 1.056 166 T CA 0.968 63.053 62.100 -0.025 0.000 0.947 166 T CB 0.180 69.075 68.868 0.046 0.000 1.016 166 T HN 1.715 nan 8.240 nan 0.000 0.554 167 G N -0.269 108.512 108.800 -0.032 0.000 2.176 167 G HA2 -0.001 3.959 3.960 0.000 0.000 0.232 167 G HA3 -0.001 3.959 3.960 0.000 0.000 0.232 167 G C 0.372 175.261 174.900 -0.019 0.000 0.986 167 G CA -0.302 44.784 45.100 -0.024 0.000 0.643 167 G HN 1.021 nan 8.290 nan 0.000 0.522 168 G N -0.300 108.493 108.800 -0.012 0.000 2.753 168 G HA2 0.616 4.576 3.960 0.000 0.000 0.285 168 G HA3 0.616 4.576 3.960 0.000 0.000 0.285 168 G C -0.136 174.747 174.900 -0.029 0.000 1.344 168 G CA 0.412 45.503 45.100 -0.016 0.000 1.050 168 G HN 0.619 nan 8.290 nan 0.000 0.532 169 D N -1.748 118.624 120.400 -0.048 0.000 2.908 169 D HA 0.144 4.784 4.640 0.000 0.000 0.361 169 D C 0.309 176.515 176.300 -0.155 0.000 1.416 169 D CA -0.873 53.080 54.000 -0.079 0.000 0.796 169 D CB -0.372 40.392 40.800 -0.060 0.000 1.185 169 D HN 0.246 nan 8.370 nan 0.000 0.451 170 N N 0.757 119.350 118.700 -0.178 0.000 2.829 170 N HA -0.174 4.566 4.740 0.000 0.000 0.250 170 N C -0.512 174.915 175.510 -0.138 0.000 1.090 170 N CA 1.000 53.795 53.050 -0.426 0.000 0.781 170 N CB -1.052 36.745 38.487 -1.150 0.000 1.124 170 N HN 0.745 nan 8.380 nan 0.000 0.559 171 R N -1.481 119.055 120.500 0.061 0.000 2.808 171 R HA 0.664 5.004 4.340 0.000 0.000 0.272 171 R C -0.014 176.098 176.300 -0.313 0.000 0.995 171 R CA -1.012 55.123 56.100 0.057 0.000 0.917 171 R CB 0.867 31.152 30.300 -0.026 0.000 1.217 171 R HN -0.077 nan 8.270 nan 0.000 0.471 172 M N 2.195 121.430 119.600 -0.608 0.000 2.252 172 M HA 0.222 4.702 4.480 0.000 0.000 0.333 172 M C -0.821 175.264 176.300 -0.359 0.000 1.111 172 M CA 0.804 55.644 55.300 -0.767 0.000 1.140 172 M CB 0.626 32.889 32.600 -0.562 0.000 1.538 172 M HN 0.893 nan 8.290 nan 0.000 0.448 173 S N 3.658 119.176 115.700 -0.304 0.000 2.611 173 S HA 0.648 5.118 4.470 0.000 0.000 0.268 173 S C -2.656 171.862 174.600 -0.137 0.000 1.156 173 S CA -0.974 57.123 58.200 -0.170 0.000 0.817 173 S CB 0.928 64.051 63.200 -0.129 0.000 1.122 173 S HN 0.499 nan 8.310 nan 0.000 0.466 174 P HA -0.117 nan 4.420 nan 0.000 0.215 174 P C 1.467 178.734 177.300 -0.055 0.000 1.157 174 P CA 1.763 64.824 63.100 -0.065 0.000 0.874 174 P CB 0.044 31.716 31.700 -0.047 0.000 0.790 175 E N -0.232 119.937 120.200 -0.053 0.000 2.058 175 E HA -0.155 4.195 4.350 0.000 0.000 0.194 175 E C 1.844 178.423 176.600 -0.034 0.000 0.997 175 E CA 1.355 57.734 56.400 -0.036 0.000 0.801 175 E CB -1.224 28.457 29.700 -0.033 0.000 0.746 175 E HN -0.078 nan 8.360 nan 0.000 0.450 176 V N 0.936 120.809 119.914 -0.068 0.000 2.287 176 V HA -0.261 3.859 4.120 0.000 0.000 0.248 176 V C 2.494 178.560 176.094 -0.046 0.000 1.053 176 V CA 2.285 64.545 62.300 -0.067 0.000 1.027 176 V CB -0.681 31.028 31.823 -0.190 0.000 0.646 176 V HN 0.416 nan 8.190 nan 0.000 0.447 177 E N -0.146 120.005 120.200 -0.080 0.000 2.085 177 E HA -0.339 4.012 4.350 0.000 0.000 0.194 177 E C 2.251 178.855 176.600 0.007 0.000 0.994 177 E CA 1.718 58.095 56.400 -0.037 0.000 0.801 177 E CB -0.084 29.585 29.700 -0.052 0.000 0.743 177 E HN 0.592 nan 8.360 nan 0.000 0.453 178 Q N 0.724 120.523 119.800 -0.001 0.000 2.061 178 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 178 Q C 2.003 178.024 176.000 0.036 0.000 0.984 178 Q CA 2.107 57.918 55.803 0.013 0.000 0.846 178 Q CB -0.104 28.635 28.738 0.003 0.000 0.902 178 Q HN 0.376 nan 8.270 nan 0.000 0.421 179 Q N -0.541 119.286 119.800 0.045 0.000 2.124 179 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 179 Q C 2.160 178.235 176.000 0.125 0.000 0.977 179 Q CA 1.348 57.197 55.803 0.076 0.000 0.850 179 Q CB -0.091 28.695 28.738 0.080 0.000 0.901 179 Q HN 0.391 nan 8.270 nan 0.000 0.429 180 L N 0.199 121.505 121.223 0.137 0.000 2.027 180 L HA -0.205 4.135 4.340 0.000 0.000 0.206 180 L C 2.247 179.232 176.870 0.192 0.000 1.074 180 L CA 0.647 55.619 54.840 0.221 0.000 0.745 180 L CB -0.426 41.747 42.059 0.190 0.000 0.898 180 L HN 0.271 nan 8.230 nan 0.000 0.433 181 I N 0.247 120.881 120.570 0.106 0.000 2.118 181 I HA -0.320 3.851 4.170 0.000 0.000 0.241 181 I C 2.455 178.591 176.117 0.031 0.000 1.070 181 I CA 1.810 63.146 61.300 0.060 0.000 1.327 181 I CB -1.186 36.835 38.000 0.035 0.000 1.034 181 I HN 0.386 nan 8.210 nan 0.000 0.405 182 E N 0.728 120.951 120.200 0.039 0.000 2.160 182 E HA -0.152 4.198 4.350 0.000 0.000 0.195 182 E C 2.023 178.627 176.600 0.006 0.000 0.991 182 E CA 1.269 57.681 56.400 0.021 0.000 0.810 182 E CB -0.152 29.567 29.700 0.032 0.000 0.742 182 E HN 0.523 nan 8.360 nan 0.000 0.466 183 A N 0.078 122.914 122.820 0.028 0.000 2.251 183 A HA 0.296 4.617 4.320 0.000 0.000 0.209 183 A C 1.614 178.999 177.584 -0.332 0.000 1.187 183 A CA 0.713 52.737 52.037 -0.021 0.000 0.823 183 A CB -0.070 19.053 19.000 0.205 0.000 0.846 183 A HN 0.314 nan 8.150 nan 0.000 0.486 184 G N -2.489 106.140 108.800 -0.286 0.000 2.131 184 G HA2 -0.242 3.718 3.960 0.000 0.000 0.223 184 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 184 G C -0.058 174.561 174.900 -0.469 0.000 0.990 184 G CA 0.397 45.268 45.100 -0.381 0.000 0.671 184 G HN 0.438 nan 8.290 nan 0.000 0.521 185 Y N 0.445 120.788 120.300 0.072 0.000 2.914 185 Y HA 0.835 5.385 4.550 0.001 0.000 0.324 185 Y C 0.955 176.891 175.900 0.060 0.000 1.280 185 Y CA -0.461 57.691 58.100 0.085 0.000 1.133 185 Y CB 0.852 39.383 38.460 0.119 0.000 1.395 185 Y HN 0.611 nan 8.280 nan 0.000 0.645 186 S N -0.838 115.016 115.700 0.257 0.000 2.720 186 S HA 0.393 4.863 4.470 0.000 0.000 0.287 186 S C 0.347 175.019 174.600 0.119 0.000 1.168 186 S CA -0.845 57.438 58.200 0.139 0.000 0.832 186 S CB 1.631 64.890 63.200 0.098 0.000 1.166 186 S HN 0.690 nan 8.310 nan 0.000 0.493 187 R N 0.128 120.671 120.500 0.072 0.000 2.193 187 R HA 0.002 4.342 4.340 0.000 0.000 0.229 187 R C 0.511 176.855 176.300 0.073 0.000 1.110 187 R CA 1.519 57.652 56.100 0.055 0.000 0.988 187 R CB -0.827 29.477 30.300 0.007 0.000 0.871 187 R HN 0.582 nan 8.270 nan 0.000 0.458 188 D N 1.300 121.735 120.400 0.058 0.000 2.263 188 D HA -0.114 4.526 4.640 0.000 0.000 0.208 188 D C 0.646 176.946 176.300 -0.001 0.000 0.971 188 D CA 1.117 55.140 54.000 0.038 0.000 0.867 188 D CB 0.118 40.940 40.800 0.036 0.000 0.929 188 D HN 0.413 nan 8.370 nan 0.000 0.492 189 E N -0.413 119.777 120.200 -0.016 0.000 2.463 189 E HA 0.063 4.413 4.350 0.000 0.000 0.193 189 E C 0.087 176.564 176.600 -0.205 0.000 1.041 189 E CA -0.444 55.830 56.400 -0.210 0.000 0.879 189 E CB -0.144 29.408 29.700 -0.246 0.000 0.997 189 E HN 0.095 nan 8.360 nan 0.000 0.478 190 F N 1.050 120.902 119.950 -0.163 0.000 2.607 190 F HA -0.032 4.495 4.527 0.000 0.000 0.374 190 F C 0.998 176.715 175.800 -0.139 0.000 1.104 190 F CA 0.461 58.387 58.000 -0.123 0.000 1.296 190 F CB 0.208 39.172 39.000 -0.060 0.000 1.085 190 F HN 0.081 nan 8.300 nan 0.000 0.584 191 L N 3.153 123.819 121.223 -0.928 0.000 4.110 191 L HA -0.353 3.987 4.340 0.000 0.000 0.404 191 L C 1.032 177.646 176.870 -0.428 0.000 0.763 191 L CA 0.861 55.276 54.840 -0.708 0.000 2.413 191 L CB -1.625 40.098 42.059 -0.560 0.000 1.244 191 L HN 0.676 nan 8.230 nan 0.000 0.614 192 L N -0.761 120.150 121.223 -0.520 0.000 2.445 192 L HA 0.435 4.775 4.340 0.000 0.000 0.207 192 L C 1.441 177.933 176.870 -0.631 0.000 1.053 192 L CA 0.715 55.143 54.840 -0.685 0.000 0.841 192 L CB 0.109 41.414 42.059 -1.256 0.000 1.074 192 L HN 0.258 nan 8.230 nan 0.000 0.479 193 A N 0.829 123.252 122.820 -0.662 0.000 2.401 193 A HA 0.468 4.788 4.320 0.000 0.000 0.259 193 A C 0.268 177.798 177.584 -0.090 0.000 1.103 193 A CA 0.009 51.774 52.037 -0.452 0.000 0.789 193 A CB -0.031 18.483 19.000 -0.811 0.000 1.035 193 A HN 0.325 nan 8.150 nan 0.000 0.491 194 T N -0.773 113.835 114.554 0.090 0.000 2.950 194 T HA 0.464 4.814 4.350 0.000 0.000 0.288 194 T C 0.683 175.556 174.700 0.289 0.000 1.035 194 T CA -0.015 62.223 62.100 0.231 0.000 1.028 194 T CB 1.443 70.500 68.868 0.315 0.000 1.109 194 T HN 0.641 nan 8.240 nan 0.000 0.514 195 D N 0.824 121.410 120.400 0.310 0.000 2.144 195 D HA -0.067 4.573 4.640 0.000 0.000 0.199 195 D C 0.966 177.433 176.300 0.278 0.000 0.984 195 D CA 1.421 55.593 54.000 0.286 0.000 0.834 195 D CB -0.810 40.146 40.800 0.261 0.000 0.955 195 D HN 0.779 nan 8.370 nan 0.000 0.465 196 T N -2.898 111.843 114.554 0.312 0.000 2.908 196 T HA 0.769 5.119 4.350 0.000 0.000 0.290 196 T C -0.561 174.311 174.700 0.286 0.000 1.034 196 T CA -0.710 61.541 62.100 0.251 0.000 1.010 196 T CB 2.329 71.323 68.868 0.210 0.000 1.068 196 T HN 0.300 nan 8.240 nan 0.000 0.481 197 A N 2.617 125.550 122.820 0.188 0.000 2.356 197 A HA 0.755 5.075 4.320 0.000 0.000 0.323 197 A C -0.112 177.543 177.584 0.118 0.000 1.119 197 A CA -1.131 50.997 52.037 0.152 0.000 0.790 197 A CB 1.428 20.491 19.000 0.105 0.000 1.273 197 A HN 1.082 nan 8.150 nan 0.000 0.452 198 M N 3.068 122.683 119.600 0.024 0.000 2.220 198 M HA 0.412 4.893 4.480 0.000 0.000 0.343 198 M C -0.585 175.705 176.300 -0.017 0.000 1.470 198 M CA -0.205 55.127 55.300 0.054 0.000 1.161 198 M CB 0.133 32.694 32.600 -0.066 0.000 1.737 198 M HN 0.725 nan 8.290 nan 0.000 0.464 199 V N 7.446 127.173 119.914 -0.312 0.000 2.547 199 V HA 0.880 5.001 4.120 0.000 0.000 0.299 199 V C -0.976 175.008 176.094 -0.183 0.000 1.040 199 V CA -0.359 61.661 62.300 -0.466 0.000 0.913 199 V CB 1.725 32.965 31.823 -0.971 0.000 0.992 199 V HN 0.787 nan 8.190 nan 0.000 0.449 200 V N 2.991 122.827 119.914 -0.129 0.000 3.049 200 V HA 0.830 4.950 4.120 0.000 0.000 0.309 200 V C -2.992 172.899 176.094 -0.337 0.000 1.148 200 V CA -2.164 59.953 62.300 -0.305 0.000 0.990 200 V CB 2.096 33.868 31.823 -0.084 0.000 1.039 200 V HN 0.818 nan 8.190 nan 0.000 0.430 201 P HA 0.353 nan 4.420 nan 0.000 0.284 201 P C -0.006 177.219 177.300 -0.125 0.000 1.253 201 P CA -0.162 62.793 63.100 -0.240 0.000 0.800 201 P CB 1.403 32.958 31.700 -0.241 0.000 0.961 202 V N -0.150 119.742 119.914 -0.037 0.000 3.032 202 V HA 0.061 4.182 4.120 0.000 0.000 0.307 202 V C 1.031 177.103 176.094 -0.037 0.000 1.097 202 V CA -0.214 62.075 62.300 -0.018 0.000 1.191 202 V CB -0.988 30.846 31.823 0.019 0.000 0.964 202 V HN 0.712 nan 8.190 nan 0.000 0.494 203 N N -0.013 118.664 118.700 -0.039 0.000 2.741 203 N HA -0.153 4.587 4.740 0.000 0.000 0.251 203 N C -0.161 175.321 175.510 -0.047 0.000 1.112 203 N CA 1.240 54.271 53.050 -0.031 0.000 0.750 203 N CB -0.681 37.800 38.487 -0.011 0.000 1.119 203 N HN 0.839 nan 8.380 nan 0.000 0.561 204 K N 0.381 120.730 120.400 -0.085 0.000 2.267 204 K HA 0.408 4.729 4.320 0.000 0.000 0.246 204 K C 0.067 176.579 176.600 -0.148 0.000 0.954 204 K CA -0.372 55.850 56.287 -0.107 0.000 0.824 204 K CB 1.260 33.681 32.500 -0.131 0.000 1.167 204 K HN -0.147 nan 8.250 nan 0.000 0.431 205 T N 1.623 116.098 114.554 -0.131 0.000 2.738 205 T HA 0.197 4.547 4.350 0.000 0.000 0.293 205 T C 0.023 174.576 174.700 -0.246 0.000 0.913 205 T CA -0.333 61.683 62.100 -0.140 0.000 1.103 205 T CB 0.167 68.960 68.868 -0.124 0.000 0.880 205 T HN 0.104 nan 8.240 nan 0.000 0.526 206 V N 5.318 124.958 119.914 -0.457 0.000 2.370 206 V HA 0.353 4.473 4.120 0.000 0.000 0.279 206 V C 0.168 176.009 176.094 -0.421 0.000 1.029 206 V CA -0.735 61.215 62.300 -0.582 0.000 0.870 206 V CB 1.583 32.742 31.823 -1.108 0.000 0.984 206 V HN 0.612 nan 8.190 nan 0.000 0.451 207 V N 5.956 125.725 119.914 -0.242 0.000 2.398 207 V HA 0.442 4.562 4.120 0.000 0.000 0.286 207 V C -0.103 175.891 176.094 -0.165 0.000 1.026 207 V CA -0.517 61.704 62.300 -0.132 0.000 0.868 207 V CB 1.876 33.647 31.823 -0.086 0.000 0.982 207 V HN 0.612 nan 8.190 nan 0.000 0.443 208 V N 5.602 125.433 119.914 -0.138 0.000 2.417 208 V HA 0.410 4.531 4.120 0.000 0.000 0.291 208 V C -0.242 175.740 176.094 -0.187 0.000 1.024 208 V CA -0.666 61.500 62.300 -0.223 0.000 0.861 208 V CB 1.640 33.264 31.823 -0.330 0.000 0.985 208 V HN 0.965 nan 8.190 nan 0.000 0.436 209 Q N 3.669 123.350 119.800 -0.198 0.000 2.314 209 Q HA 0.671 5.011 4.340 0.000 0.000 0.259 209 Q C -1.032 174.857 176.000 -0.184 0.000 0.951 209 Q CA -0.531 55.183 55.803 -0.147 0.000 0.909 209 Q CB 2.277 30.950 28.738 -0.109 0.000 1.236 209 Q HN 0.584 nan 8.270 nan 0.000 0.444 210 V N 1.864 121.696 119.914 -0.136 0.000 2.495 210 V HA 0.699 4.819 4.120 0.000 0.000 0.298 210 V C -0.103 175.961 176.094 -0.050 0.000 1.031 210 V CA -0.542 61.689 62.300 -0.116 0.000 0.871 210 V CB 1.706 33.491 31.823 -0.063 0.000 0.988 210 V HN 0.838 nan 8.190 nan 0.000 0.432 211 T N 2.537 117.062 114.554 -0.049 0.000 2.816 211 T HA 0.762 5.112 4.350 0.000 0.000 0.299 211 T C -0.334 174.320 174.700 -0.076 0.000 1.230 211 T CA 0.053 62.121 62.100 -0.053 0.000 1.007 211 T CB 2.003 70.822 68.868 -0.082 0.000 1.289 211 T HN 1.044 nan 8.240 nan 0.000 0.508 212 G N 0.016 108.756 108.800 -0.099 0.000 2.420 212 G HA2 0.623 4.583 3.960 0.000 0.000 0.331 212 G HA3 0.623 4.583 3.960 0.000 0.000 0.331 212 G C 0.562 175.309 174.900 -0.254 0.000 1.168 212 G CA -0.049 44.962 45.100 -0.149 0.000 0.936 212 G HN 0.913 nan 8.290 nan 0.000 0.479 213 A N 0.666 123.231 122.820 -0.426 0.000 2.115 213 A HA 0.294 4.614 4.320 0.000 0.000 0.211 213 A C 1.436 178.878 177.584 -0.236 0.000 1.169 213 A CA 1.769 53.552 52.037 -0.423 0.000 0.787 213 A CB 0.149 18.651 19.000 -0.831 0.000 0.858 213 A HN 0.617 nan 8.150 nan 0.000 0.474 214 D N -1.792 118.486 120.400 -0.204 0.000 2.846 214 D HA 0.239 4.880 4.640 0.000 0.000 0.200 214 D C 0.500 176.707 176.300 -0.155 0.000 1.421 214 D CA 0.871 54.780 54.000 -0.152 0.000 1.400 214 D CB -0.291 40.414 40.800 -0.159 0.000 1.461 214 D HN 0.487 nan 8.370 nan 0.000 0.352 215 V N -1.055 118.732 119.914 -0.212 0.000 3.158 215 V HA 0.585 4.705 4.120 0.000 0.000 0.315 215 V C 0.014 175.903 176.094 -0.342 0.000 1.148 215 V CA -1.418 60.720 62.300 -0.271 0.000 1.042 215 V CB 1.755 33.390 31.823 -0.313 0.000 1.101 215 V HN 0.156 nan 8.190 nan 0.000 0.448 216 I N 2.856 123.250 120.570 -0.293 0.000 2.533 216 I HA 0.283 4.453 4.170 0.000 0.000 0.284 216 I C 0.477 176.356 176.117 -0.396 0.000 1.109 216 I CA 0.220 61.383 61.300 -0.229 0.000 1.412 216 I CB -0.292 37.636 38.000 -0.122 0.000 1.396 216 I HN 0.684 nan 8.210 nan 0.000 0.543 217 H N 3.796 122.839 119.070 -0.045 0.000 2.858 217 H HA 0.541 5.098 4.556 0.001 0.000 0.318 217 H C -0.719 174.738 175.328 0.215 0.000 1.419 217 H CA -0.867 55.202 56.048 0.035 0.000 1.373 217 H CB 2.137 31.790 29.762 -0.182 0.000 1.915 217 H HN 0.436 nan 8.280 nan 0.000 0.704 218 S N 0.038 116.057 115.700 0.533 0.000 2.619 218 S HA 0.199 4.670 4.470 0.000 0.000 0.280 218 S C -1.738 173.182 174.600 0.535 0.000 1.150 218 S CA -0.685 57.794 58.200 0.464 0.000 0.978 218 S CB 0.691 64.050 63.200 0.265 0.000 1.041 218 S HN 0.487 nan 8.310 nan 0.000 0.485 219 W N 3.880 125.277 121.300 0.161 0.000 2.390 219 W HA 0.639 5.299 4.660 0.000 0.000 0.312 219 W C -0.030 176.422 176.519 -0.112 0.000 1.123 219 W CA 0.118 57.330 57.345 -0.222 0.000 1.202 219 W CB 1.514 30.685 29.460 -0.481 0.000 1.251 219 W HN 0.580 nan 8.180 nan 0.000 0.511 220 T N 4.214 118.433 114.554 -0.558 0.000 2.932 220 T HA 0.568 4.918 4.350 0.000 0.000 0.318 220 T C -2.054 172.214 174.700 -0.719 0.000 1.265 220 T CA -0.613 61.233 62.100 -0.423 0.000 1.036 220 T CB 1.013 69.780 68.868 -0.169 0.000 1.209 220 T HN 0.134 nan 8.240 nan 0.000 0.484 221 V N 6.707 126.297 119.914 -0.540 0.000 2.445 221 V HA 0.324 4.444 4.120 0.000 0.000 0.283 221 V C -1.899 173.946 176.094 -0.416 0.000 1.014 221 V CA -1.523 60.414 62.300 -0.605 0.000 0.852 221 V CB 1.536 32.782 31.823 -0.962 0.000 1.021 221 V HN 0.665 nan 8.190 nan 0.000 0.435 222 P HA -0.237 nan 4.420 nan 0.000 0.216 222 P C 1.637 178.857 177.300 -0.133 0.000 1.154 222 P CA 2.138 65.160 63.100 -0.130 0.000 0.865 222 P CB 0.330 31.998 31.700 -0.054 0.000 0.789 223 A N -1.877 120.796 122.820 -0.246 0.000 2.070 223 A HA -0.156 4.164 4.320 0.000 0.000 0.220 223 A C 1.522 179.003 177.584 -0.173 0.000 1.159 223 A CA 1.356 53.271 52.037 -0.204 0.000 0.656 223 A CB -1.390 17.503 19.000 -0.178 0.000 0.800 223 A HN 0.109 nan 8.150 nan 0.000 0.453 224 F N -1.066 118.668 119.950 -0.360 0.000 2.754 224 F HA 0.335 4.863 4.527 0.001 0.000 0.297 224 F C 1.886 177.509 175.800 -0.296 0.000 1.122 224 F CA -0.303 57.445 58.000 -0.420 0.000 1.400 224 F CB -0.881 37.729 39.000 -0.650 0.000 1.117 224 F HN 0.330 nan 8.300 nan 0.000 0.587 225 G N 1.367 110.127 108.800 -0.066 0.000 2.221 225 G HA2 -0.138 3.823 3.960 0.000 0.000 0.265 225 G HA3 -0.138 3.823 3.960 0.000 0.000 0.265 225 G C -0.023 174.841 174.900 -0.060 0.000 1.041 225 G CA 0.325 45.380 45.100 -0.076 0.000 0.807 225 G HN 0.573 nan 8.290 nan 0.000 0.502 226 V N -3.559 116.336 119.914 -0.033 0.000 2.769 226 V HA 0.997 5.118 4.120 0.000 0.000 0.312 226 V C -0.280 175.837 176.094 0.038 0.000 1.061 226 V CA -0.914 61.401 62.300 0.025 0.000 0.931 226 V CB 2.242 34.144 31.823 0.132 0.000 1.010 226 V HN 0.704 nan 8.190 nan 0.000 0.433 227 K N 2.428 122.880 120.400 0.086 0.000 2.579 227 K HA 0.579 4.899 4.320 0.000 0.000 0.257 227 K C -1.773 174.906 176.600 0.132 0.000 0.950 227 K CA -0.435 55.912 56.287 0.101 0.000 0.862 227 K CB 2.142 34.677 32.500 0.059 0.000 1.317 227 K HN 0.962 nan 8.250 nan 0.000 0.436 228 Q N 2.754 122.662 119.800 0.181 0.000 2.268 228 Q HA 0.304 4.644 4.340 0.000 0.000 0.266 228 Q C -1.699 174.407 176.000 0.178 0.000 1.006 228 Q CA -0.532 55.363 55.803 0.152 0.000 0.824 228 Q CB 1.682 30.502 28.738 0.136 0.000 1.306 228 Q HN 0.590 nan 8.270 nan 0.000 0.424 229 D N 1.936 122.417 120.400 0.136 0.000 2.399 229 D HA 0.361 5.001 4.640 0.000 0.000 0.241 229 D C -0.575 175.814 176.300 0.148 0.000 1.133 229 D CA 0.361 54.449 54.000 0.146 0.000 0.890 229 D CB 1.015 41.868 40.800 0.088 0.000 1.201 229 D HN 0.564 nan 8.370 nan 0.000 0.432 230 A N 2.281 125.218 122.820 0.196 0.000 2.736 230 A HA 0.425 4.745 4.320 0.000 0.000 0.335 230 A C -0.405 177.220 177.584 0.067 0.000 1.446 230 A CA -0.661 51.476 52.037 0.167 0.000 1.028 230 A CB 0.056 19.245 19.000 0.316 0.000 1.154 230 A HN 0.302 nan 8.150 nan 0.000 0.507 231 V N 4.109 124.036 119.914 0.021 0.000 2.383 231 V HA 0.259 4.379 4.120 0.000 0.000 0.275 231 V C -2.291 173.778 176.094 -0.043 0.000 1.036 231 V CA -1.896 60.394 62.300 -0.017 0.000 0.889 231 V CB 1.256 33.072 31.823 -0.012 0.000 0.985 231 V HN 0.626 nan 8.190 nan 0.000 0.459 232 P HA 0.151 nan 4.420 nan 0.000 0.261 232 P C 1.026 178.291 177.300 -0.058 0.000 1.183 232 P CA 1.542 64.594 63.100 -0.079 0.000 0.761 232 P CB 0.458 32.106 31.700 -0.086 0.000 0.785 233 G N 2.528 111.294 108.800 -0.057 0.000 2.195 233 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 233 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 233 G C 0.159 175.037 174.900 -0.036 0.000 0.984 233 G CA -0.366 44.708 45.100 -0.043 0.000 0.633 233 G HN 0.573 nan 8.290 nan 0.000 0.525 234 R N -0.740 119.739 120.500 -0.036 0.000 2.621 234 R HA 0.674 5.014 4.340 0.000 0.000 0.292 234 R C -1.253 175.028 176.300 -0.031 0.000 0.969 234 R CA -0.915 55.168 56.100 -0.028 0.000 0.887 234 R CB 1.956 32.244 30.300 -0.020 0.000 1.180 234 R HN 0.142 nan 8.270 nan 0.000 0.450 235 L N 2.588 123.793 121.223 -0.031 0.000 2.280 235 L HA 0.657 4.997 4.340 0.000 0.000 0.287 235 L C -0.919 175.935 176.870 -0.028 0.000 1.023 235 L CA -0.099 54.719 54.840 -0.036 0.000 0.819 235 L CB 1.352 43.387 42.059 -0.040 0.000 1.212 235 L HN 0.805 nan 8.230 nan 0.000 0.420 236 A N 4.761 127.567 122.820 -0.023 0.000 2.354 236 A HA 0.840 5.160 4.320 0.000 0.000 0.321 236 A C -0.885 176.689 177.584 -0.017 0.000 1.125 236 A CA -0.602 51.428 52.037 -0.011 0.000 0.799 236 A CB 1.198 20.203 19.000 0.007 0.000 1.293 236 A HN 0.704 nan 8.150 nan 0.000 0.452 237 Q N -0.412 119.387 119.800 -0.001 0.000 2.348 237 Q HA 0.658 4.998 4.340 0.000 0.000 0.271 237 Q C -1.282 174.747 176.000 0.049 0.000 1.067 237 Q CA -0.793 55.012 55.803 0.003 0.000 0.839 237 Q CB 2.438 31.176 28.738 0.000 0.000 1.354 237 Q HN 0.720 nan 8.270 nan 0.000 0.447 238 L N -1.930 119.334 121.223 0.067 0.000 2.403 238 L HA 0.783 5.123 4.340 0.000 0.000 0.253 238 L C -1.536 175.453 176.870 0.199 0.000 1.045 238 L CA -0.789 54.132 54.840 0.136 0.000 0.845 238 L CB 1.558 43.700 42.059 0.137 0.000 1.447 238 L HN 0.763 nan 8.230 nan 0.000 0.411 239 W N 1.384 122.703 121.300 0.032 0.000 3.033 239 W HA 0.811 5.471 4.660 0.000 0.000 0.336 239 W C -2.357 174.205 176.519 0.072 0.000 1.173 239 W CA -1.298 56.023 57.345 -0.041 0.000 1.185 239 W CB 1.216 30.619 29.460 -0.096 0.000 1.425 239 W HN 0.781 nan 8.180 nan 0.000 0.536 240 F N 0.641 120.511 119.950 -0.133 0.000 2.668 240 F HA 0.768 5.295 4.527 0.000 0.000 0.309 240 F C -1.446 174.244 175.800 -0.182 0.000 1.117 240 F CA -1.721 55.985 58.000 -0.491 0.000 0.951 240 F CB 1.825 40.500 39.000 -0.543 0.000 1.323 240 F HN 0.517 nan 8.300 nan 0.000 0.451 241 R N 2.314 122.779 120.500 -0.058 0.000 2.435 241 R HA 0.787 5.127 4.340 0.000 0.000 0.308 241 R C -1.318 174.928 176.300 -0.091 0.000 0.975 241 R CA -0.693 55.386 56.100 -0.035 0.000 0.867 241 R CB 1.492 31.872 30.300 0.133 0.000 1.171 241 R HN 1.130 nan 8.270 nan 0.000 0.470 242 A N 3.452 126.190 122.820 -0.136 0.000 2.409 242 A HA 0.188 4.508 4.320 0.000 0.000 0.262 242 A C 0.155 177.678 177.584 -0.103 0.000 1.113 242 A CA -0.291 51.593 52.037 -0.255 0.000 0.790 242 A CB 0.462 19.270 19.000 -0.320 0.000 1.046 242 A HN 0.990 nan 8.150 nan 0.000 0.496 243 E N 0.734 120.892 120.200 -0.071 0.000 2.481 243 E HA 0.070 4.420 4.350 0.000 0.000 0.198 243 E C 0.245 176.865 176.600 0.034 0.000 1.027 243 E CA 0.155 56.549 56.400 -0.010 0.000 0.900 243 E CB 0.265 29.962 29.700 -0.006 0.000 0.993 243 E HN 0.769 nan 8.360 nan 0.000 0.482 244 R N 0.257 120.801 120.500 0.073 0.000 2.710 244 R HA 0.398 4.738 4.340 0.000 0.000 0.270 244 R C -1.056 175.376 176.300 0.221 0.000 1.021 244 R CA -0.816 55.362 56.100 0.130 0.000 0.889 244 R CB 1.165 31.550 30.300 0.141 0.000 1.243 244 R HN -0.182 nan 8.270 nan 0.000 0.464 245 E N 0.166 120.470 120.200 0.173 0.000 2.373 245 E HA 0.536 4.886 4.350 0.000 0.000 0.263 245 E C 0.132 176.833 176.600 0.169 0.000 1.073 245 E CA 0.193 56.700 56.400 0.177 0.000 0.894 245 E CB 1.290 31.044 29.700 0.090 0.000 1.008 245 E HN 0.809 nan 8.360 nan 0.000 0.420 246 G N 0.733 109.587 108.800 0.090 0.000 2.352 246 G HA2 0.165 4.125 3.960 0.000 0.000 0.283 246 G HA3 0.165 4.125 3.960 0.000 0.000 0.283 246 G C -1.532 173.072 174.900 -0.492 0.000 1.308 246 G CA -1.057 43.888 45.100 -0.259 0.000 0.892 246 G HN 0.379 nan 8.290 nan 0.000 0.504 247 I N 0.285 120.359 120.570 -0.827 0.000 2.404 247 I HA 0.637 4.807 4.170 0.000 0.000 0.293 247 I C -1.050 174.283 176.117 -1.307 0.000 0.992 247 I CA -0.618 60.211 61.300 -0.784 0.000 1.149 247 I CB 1.545 39.265 38.000 -0.467 0.000 1.315 247 I HN 0.307 nan 8.210 nan 0.000 0.446 248 F N 5.639 125.215 119.950 -0.623 0.000 2.557 248 F HA 0.525 5.053 4.527 0.000 0.000 0.316 248 F C -0.634 174.727 175.800 -0.732 0.000 1.141 248 F CA -0.610 56.986 58.000 -0.675 0.000 0.922 248 F CB 1.269 39.830 39.000 -0.733 0.000 1.194 248 F HN 0.104 nan 8.300 nan 0.000 0.443 249 F N 1.152 120.998 119.950 -0.172 0.000 2.458 249 F HA 0.828 5.356 4.527 0.001 0.000 0.330 249 F C 0.646 176.271 175.800 -0.291 0.000 1.082 249 F CA -1.132 56.739 58.000 -0.216 0.000 0.995 249 F CB 1.823 40.715 39.000 -0.180 0.000 1.170 249 F HN 0.554 nan 8.300 nan 0.000 0.478 250 G N 0.781 109.498 108.800 -0.138 0.000 2.730 250 G HA2 0.701 4.661 3.960 0.000 0.000 0.289 250 G HA3 0.701 4.661 3.960 0.000 0.000 0.289 250 G C -1.818 172.986 174.900 -0.159 0.000 1.341 250 G CA -0.749 44.204 45.100 -0.245 0.000 0.932 250 G HN 0.501 nan 8.290 nan 0.000 0.481 251 Q N -1.113 118.610 119.800 -0.129 0.000 2.423 251 Q HA 0.391 4.731 4.340 0.000 0.000 0.278 251 Q C -0.856 175.174 176.000 0.051 0.000 1.097 251 Q CA -0.764 55.017 55.803 -0.037 0.000 0.809 251 Q CB 2.893 31.580 28.738 -0.085 0.000 1.391 251 Q HN 0.679 nan 8.270 nan 0.000 0.428 252 C N 1.110 120.534 119.300 0.207 0.000 2.634 252 C HA 0.175 4.635 4.460 0.000 0.000 0.418 252 C C 0.696 175.866 174.990 0.299 0.000 1.373 252 C CA 0.316 59.575 59.018 0.401 0.000 1.756 252 C CB -0.612 27.438 27.740 0.517 0.000 2.589 252 C HN 0.799 nan 8.230 nan 0.000 0.602 253 S N 3.120 119.022 115.700 0.336 0.000 2.741 253 S HA 0.259 4.729 4.470 0.000 0.000 0.247 253 S C -0.541 174.209 174.600 0.250 0.000 1.050 253 S CA -0.106 58.251 58.200 0.262 0.000 1.025 253 S CB -0.163 63.124 63.200 0.145 0.000 0.897 253 S HN 0.865 nan 8.310 nan 0.000 0.508 254 E N 1.704 122.066 120.200 0.270 0.000 2.274 254 E HA 0.420 4.771 4.350 0.000 0.000 0.269 254 E C -1.010 175.432 176.600 -0.263 0.000 0.891 254 E CA -0.750 55.673 56.400 0.039 0.000 0.784 254 E CB 0.963 30.675 29.700 0.020 0.000 1.225 254 E HN 0.127 nan 8.360 nan 0.000 0.412 255 L N 5.336 126.220 121.223 -0.564 0.000 2.559 255 L HA 0.132 4.473 4.340 0.000 0.000 0.274 255 L C 0.271 176.864 176.870 -0.462 0.000 1.205 255 L CA 0.637 54.877 54.840 -0.999 0.000 0.907 255 L CB 0.025 41.793 42.059 -0.486 0.000 1.153 255 L HN 0.816 nan 8.230 nan 0.000 0.490 256 C N 2.801 121.917 119.300 -0.306 0.000 3.486 256 C HA 0.875 5.335 4.460 0.000 0.000 0.264 256 C C 0.691 175.845 174.990 0.273 0.000 1.756 256 C CA -0.125 58.832 59.018 -0.101 0.000 1.764 256 C CB -1.113 26.501 27.740 -0.211 0.000 3.238 256 C HN 1.455 nan 8.230 nan 0.000 0.524 257 G N 1.220 110.166 108.800 0.243 0.000 2.352 257 G HA2 -0.048 3.912 3.960 0.000 0.000 0.324 257 G HA3 -0.048 3.912 3.960 0.000 0.000 0.324 257 G C 0.198 175.166 174.900 0.113 0.000 1.249 257 G CA -0.122 45.182 45.100 0.341 0.000 1.053 257 G HN 0.593 nan 8.290 nan 0.000 0.492 258 I N 0.188 120.673 120.570 -0.142 0.000 2.335 258 I HA -0.021 4.149 4.170 0.000 0.000 0.251 258 I C 1.739 177.574 176.117 -0.471 0.000 1.129 258 I CA 2.215 63.309 61.300 -0.343 0.000 1.402 258 I CB 0.024 37.816 38.000 -0.347 0.000 1.069 258 I HN 0.318 nan 8.210 nan 0.000 0.424 259 S N -0.975 114.116 115.700 -1.014 0.000 2.651 259 S HA 0.061 4.531 4.470 0.000 0.000 0.246 259 S C 1.000 175.472 174.600 -0.212 0.000 1.039 259 S CA -0.383 57.479 58.200 -0.564 0.000 1.013 259 S CB -0.198 62.671 63.200 -0.551 0.000 0.861 259 S HN 0.531 nan 8.310 nan 0.000 0.485 260 H N 2.890 121.859 119.070 -0.168 0.000 2.357 260 H HA -0.117 4.439 4.556 0.001 0.000 0.296 260 H C 1.864 177.145 175.328 -0.078 0.000 1.108 260 H CA 2.056 58.131 56.048 0.045 0.000 1.273 260 H CB -0.247 29.526 29.762 0.019 0.000 1.367 260 H HN 0.424 nan 8.280 nan 0.000 0.498 261 A N -0.827 121.691 122.820 -0.503 0.000 2.206 261 A HA -0.015 4.305 4.320 0.000 0.000 0.211 261 A C 0.357 177.566 177.584 -0.626 0.000 1.158 261 A CA 0.637 52.231 52.037 -0.737 0.000 0.761 261 A CB -0.359 18.053 19.000 -0.981 0.000 0.801 261 A HN 0.507 nan 8.150 nan 0.000 0.473 262 Y N -0.642 119.620 120.300 -0.063 0.000 2.672 262 Y HA 0.409 4.959 4.550 0.000 0.000 0.272 262 Y C 0.269 176.229 175.900 0.101 0.000 1.055 262 Y CA -0.860 57.224 58.100 -0.026 0.000 1.151 262 Y CB -0.252 38.188 38.460 -0.034 0.000 1.190 262 Y HN 0.386 nan 8.280 nan 0.000 0.574 263 M N -0.095 119.652 119.600 0.245 0.000 2.850 263 M HA 0.543 5.023 4.480 0.000 0.000 0.288 263 M C -3.446 173.111 176.300 0.428 0.000 1.450 263 M CA -1.485 54.007 55.300 0.319 0.000 0.555 263 M CB 1.696 34.452 32.600 0.259 0.000 1.507 263 M HN -0.235 nan 8.290 nan 0.000 0.415 264 P HA 0.549 nan 4.420 nan 0.000 0.306 264 P C -0.798 176.660 177.300 0.264 0.000 1.309 264 P CA -0.365 62.870 63.100 0.224 0.000 0.759 264 P CB 1.507 33.234 31.700 0.045 0.000 1.314 265 I N -0.391 120.222 120.570 0.071 0.000 2.499 265 I HA 0.317 4.487 4.170 0.000 0.000 0.288 265 I C -0.172 175.992 176.117 0.079 0.000 1.048 265 I CA -0.345 60.939 61.300 -0.027 0.000 1.062 265 I CB 1.163 38.858 38.000 -0.508 0.000 1.238 265 I HN 0.196 nan 8.210 nan 0.000 0.426 266 T N 5.362 120.005 114.554 0.147 0.000 2.809 266 T HA 0.605 4.956 4.350 0.000 0.000 0.284 266 T C -0.242 174.488 174.700 0.051 0.000 0.992 266 T CA -0.469 61.697 62.100 0.111 0.000 0.957 266 T CB 2.041 71.040 68.868 0.218 0.000 0.942 266 T HN 0.221 nan 8.240 nan 0.000 0.439 267 V N 4.309 124.213 119.914 -0.016 0.000 2.448 267 V HA 0.460 4.581 4.120 0.000 0.000 0.295 267 V C -0.063 176.097 176.094 0.109 0.000 1.025 267 V CA -0.908 61.451 62.300 0.099 0.000 0.859 267 V CB 1.678 33.624 31.823 0.204 0.000 0.988 267 V HN 0.710 nan 8.190 nan 0.000 0.431 268 K N 3.607 124.054 120.400 0.078 0.000 2.265 268 K HA 0.636 4.956 4.320 0.000 0.000 0.267 268 K C -1.110 175.554 176.600 0.107 0.000 0.994 268 K CA -0.552 55.765 56.287 0.050 0.000 0.860 268 K CB 2.105 34.579 32.500 -0.043 0.000 1.099 268 K HN 0.471 nan 8.250 nan 0.000 0.448 269 V N 4.657 124.707 119.914 0.225 0.000 2.370 269 V HA 0.315 4.435 4.120 0.000 0.000 0.279 269 V C 0.139 176.303 176.094 0.116 0.000 1.029 269 V CA -0.706 61.713 62.300 0.198 0.000 0.870 269 V CB 1.048 33.064 31.823 0.323 0.000 0.984 269 V HN 0.584 nan 8.190 nan 0.000 0.451 270 V N 2.017 121.967 119.914 0.061 0.000 3.158 270 V HA 0.837 4.957 4.120 0.000 0.000 0.311 270 V C 0.221 176.356 176.094 0.068 0.000 1.181 270 V CA -0.639 61.697 62.300 0.061 0.000 1.054 270 V CB 1.965 33.822 31.823 0.057 0.000 1.085 270 V HN 0.857 nan 8.190 nan 0.000 0.446 271 S N -0.705 115.041 115.700 0.076 0.000 2.576 271 S HA 0.141 4.611 4.470 0.000 0.000 0.272 271 S C 0.921 175.592 174.600 0.118 0.000 1.352 271 S CA 0.859 59.106 58.200 0.079 0.000 1.021 271 S CB 0.474 63.716 63.200 0.070 0.000 0.887 271 S HN 0.983 nan 8.310 nan 0.000 0.542 272 E N 0.802 121.066 120.200 0.106 0.000 2.097 272 E HA -0.211 4.139 4.350 0.000 0.000 0.196 272 E C 1.935 178.641 176.600 0.176 0.000 1.000 272 E CA 1.809 58.300 56.400 0.152 0.000 0.804 272 E CB -0.076 29.687 29.700 0.104 0.000 0.740 272 E HN 0.809 nan 8.360 nan 0.000 0.454 273 E N -0.422 119.851 120.200 0.122 0.000 2.072 273 E HA -0.148 4.202 4.350 0.000 0.000 0.190 273 E C 2.038 178.709 176.600 0.119 0.000 0.982 273 E CA 0.774 57.236 56.400 0.103 0.000 0.803 273 E CB -0.068 29.675 29.700 0.073 0.000 0.755 273 E HN 0.273 nan 8.360 nan 0.000 0.453 274 A N 0.891 123.790 122.820 0.132 0.000 1.969 274 A HA -0.189 4.131 4.320 0.000 0.000 0.218 274 A C 1.999 179.712 177.584 0.215 0.000 1.169 274 A CA 1.060 53.182 52.037 0.143 0.000 0.635 274 A CB -0.603 18.465 19.000 0.113 0.000 0.810 274 A HN 0.348 nan 8.150 nan 0.000 0.445 275 Y N 0.762 121.127 120.300 0.108 0.000 2.163 275 Y HA -0.058 4.492 4.550 0.000 0.000 0.288 275 Y C 2.607 178.642 175.900 0.224 0.000 1.136 275 Y CA 1.099 59.292 58.100 0.154 0.000 1.147 275 Y CB -0.735 37.789 38.460 0.107 0.000 0.987 275 Y HN 0.289 nan 8.280 nan 0.000 0.509 276 A N 0.755 123.589 122.820 0.024 0.000 1.908 276 A HA -0.145 4.175 4.320 0.000 0.000 0.218 276 A C 2.473 180.042 177.584 -0.024 0.000 1.181 276 A CA 2.154 54.144 52.037 -0.078 0.000 0.627 276 A CB -1.570 17.434 19.000 0.007 0.000 0.818 276 A HN 0.634 nan 8.150 nan 0.000 0.445 277 A N -1.479 121.377 122.820 0.059 0.000 1.908 277 A HA -0.201 4.119 4.320 0.000 0.000 0.218 277 A C 2.000 179.643 177.584 0.097 0.000 1.181 277 A CA 1.702 53.782 52.037 0.071 0.000 0.627 277 A CB -0.946 18.109 19.000 0.091 0.000 0.818 277 A HN 0.910 nan 8.150 nan 0.000 0.445 278 W N 0.652 121.923 121.300 -0.048 0.000 2.358 278 W HA -0.133 4.527 4.660 0.000 0.000 0.303 278 W C 1.755 178.253 176.519 -0.035 0.000 1.208 278 W CA 1.818 59.152 57.345 -0.018 0.000 1.274 278 W CB -0.356 29.098 29.460 -0.010 0.000 1.138 278 W HN 0.250 nan 8.180 nan 0.000 0.515 279 L N 0.477 121.603 121.223 -0.161 0.000 2.012 279 L HA -0.244 4.096 4.340 0.000 0.000 0.210 279 L C 2.520 179.237 176.870 -0.256 0.000 1.073 279 L CA 2.057 56.657 54.840 -0.399 0.000 0.748 279 L CB -1.119 40.714 42.059 -0.376 0.000 0.891 279 L HN 0.013 nan 8.230 nan 0.000 0.431 280 E N 0.386 120.506 120.200 -0.133 0.000 2.110 280 E HA -0.244 4.107 4.350 0.000 0.000 0.193 280 E C 2.150 178.693 176.600 -0.094 0.000 0.988 280 E CA 1.349 57.718 56.400 -0.051 0.000 0.804 280 E CB -0.096 29.608 29.700 0.007 0.000 0.745 280 E HN 0.371 nan 8.360 nan 0.000 0.458 281 Q N -1.045 118.674 119.800 -0.134 0.000 2.197 281 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 281 Q C 1.435 177.216 176.000 -0.364 0.000 0.984 281 Q CA 1.754 57.426 55.803 -0.217 0.000 0.869 281 Q CB -0.193 28.424 28.738 -0.202 0.000 0.906 281 Q HN 0.509 nan 8.270 nan 0.000 0.426 282 H N -1.950 116.849 119.070 -0.451 0.000 2.548 282 H HA 0.087 4.643 4.556 0.000 0.000 0.265 282 H C -0.118 174.898 175.328 -0.521 0.000 0.969 282 H CA 0.128 55.873 56.048 -0.505 0.000 1.155 282 H CB 0.100 29.480 29.762 -0.638 0.000 1.394 282 H HN 0.232 nan 8.280 nan 0.000 0.570 283 H N 1.674 120.516 119.070 -0.380 0.000 2.819 283 H HA 0.008 4.564 4.556 0.000 0.000 0.303 283 H C -0.337 174.761 175.328 -0.383 0.000 1.058 283 H CA -0.661 55.194 56.048 -0.321 0.000 1.471 283 H CB 0.258 29.965 29.762 -0.092 0.000 1.480 283 H HN 0.343 nan 8.280 nan 0.000 0.517 284 H N 5.699 124.696 119.070 -0.122 0.000 2.652 284 H HA 0.123 4.679 4.556 0.000 0.000 0.298 284 H C 0.160 175.350 175.328 -0.231 0.000 1.076 284 H CA -0.213 55.717 56.048 -0.198 0.000 1.360 284 H CB 0.207 29.933 29.762 -0.059 0.000 1.421 284 H HN 0.748 nan 8.280 nan 0.000 0.464 285 H N 0.000 118.953 119.070 -0.195 0.000 2.539 285 H HA 0.000 4.556 4.556 0.001 0.000 0.296 285 H CA 0.000 55.922 56.048 -0.210 0.000 1.023 285 H CB 0.000 29.657 29.762 -0.176 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496