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 2hg1_1_B DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIAXXGTSEF LNKMTEAQEX XQSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.870 174.900 -0.050 0.000 0.946 65 G CA 0.000 45.127 45.100 0.046 0.000 0.502 66 S N -1.105 114.576 115.700 -0.031 0.000 2.526 66 S HA 0.194 4.664 4.470 -0.000 0.000 0.247 66 S C 1.182 175.740 174.600 -0.070 0.000 1.076 66 S CA 0.538 58.691 58.200 -0.079 0.000 1.105 66 S CB -0.475 62.703 63.200 -0.036 0.000 0.793 66 S HN 1.020 nan 8.310 nan 0.000 0.458 67 H N 0.567 119.630 119.070 -0.012 0.000 2.403 67 H HA 0.238 4.793 4.556 -0.000 0.000 0.298 67 H C 1.809 177.123 175.328 -0.024 0.000 1.059 67 H CA 1.082 57.120 56.048 -0.017 0.000 1.363 67 H CB -0.428 29.326 29.762 -0.013 0.000 1.410 67 H HN 0.326 nan 8.280 nan 0.000 0.528 68 M N 0.165 119.468 119.600 -0.495 0.000 2.108 68 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 68 M C 2.142 178.374 176.300 -0.113 0.000 1.066 68 M CA 1.603 56.778 55.300 -0.209 0.000 1.107 68 M CB -0.214 32.224 32.600 -0.270 0.000 1.356 68 M HN 0.327 nan 8.290 nan 0.000 0.406 69 L N -0.827 120.322 121.223 -0.123 0.000 2.072 69 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 69 L C 2.618 179.455 176.870 -0.056 0.000 1.079 69 L CA 1.089 55.881 54.840 -0.079 0.000 0.752 69 L CB -0.373 41.643 42.059 -0.071 0.000 0.906 69 L HN 0.247 nan 8.230 nan 0.000 0.436 70 R N -0.052 120.423 120.500 -0.040 0.000 2.115 70 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 70 R C 2.105 178.392 176.300 -0.021 0.000 1.111 70 R CA 1.539 57.627 56.100 -0.022 0.000 0.976 70 R CB -0.247 30.052 30.300 -0.002 0.000 0.870 70 R HN 0.420 nan 8.270 nan 0.000 0.445 71 E N 0.604 120.795 120.200 -0.014 0.000 2.474 71 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 71 E C 0.943 177.505 176.600 -0.064 0.000 1.039 71 E CA 0.822 57.208 56.400 -0.024 0.000 0.881 71 E CB -0.270 29.435 29.700 0.008 0.000 0.970 71 E HN 0.348 nan 8.360 nan 0.000 0.486 72 K N -0.239 120.114 120.400 -0.078 0.000 3.160 72 K HA -0.244 4.076 4.320 -0.000 0.000 0.280 72 K C 1.588 178.078 176.600 -0.184 0.000 1.154 72 K CA 1.399 57.612 56.287 -0.122 0.000 0.822 72 K CB -3.289 29.136 32.500 -0.125 0.000 1.239 72 K HN 0.694 nan 8.250 nan 0.000 0.489 73 S N -0.053 115.561 115.700 -0.142 0.000 2.440 73 S HA -0.168 4.302 4.470 -0.000 0.000 0.240 73 S C 1.659 176.075 174.600 -0.307 0.000 1.014 73 S CA 1.526 59.620 58.200 -0.177 0.000 0.980 73 S CB -0.031 63.148 63.200 -0.036 0.000 0.775 73 S HN 0.872 nan 8.310 nan 0.000 0.499 74 E N 0.470 120.531 120.200 -0.232 0.000 2.481 74 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 74 E C 0.161 176.555 176.600 -0.343 0.000 1.047 74 E CA 0.421 56.718 56.400 -0.172 0.000 0.867 74 E CB 0.228 29.911 29.700 -0.028 0.000 0.858 74 E HN 0.401 nan 8.360 nan 0.000 0.513 75 K N 0.755 120.841 120.400 -0.523 0.000 2.156 75 K HA 0.375 4.695 4.320 -0.000 0.000 0.271 75 K C -0.761 175.305 176.600 -0.889 0.000 0.995 75 K CA -0.212 55.764 56.287 -0.518 0.000 0.890 75 K CB 1.011 33.321 32.500 -0.317 0.000 1.073 75 K HN -0.149 nan 8.250 nan 0.000 0.454 76 F N 0.244 119.810 119.950 -0.640 0.000 2.620 76 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 76 F C 0.016 175.336 175.800 -0.801 0.000 1.069 76 F CA -1.116 56.412 58.000 -0.788 0.000 0.953 76 F CB 1.569 39.829 39.000 -1.233 0.000 1.322 76 F HN 0.440 nan 8.300 nan 0.000 0.479 77 A N 0.776 123.426 122.820 -0.282 0.000 2.340 77 A HA 0.762 5.082 4.320 -0.000 0.000 0.331 77 A C -1.272 176.314 177.584 0.004 0.000 1.140 77 A CA -0.535 51.423 52.037 -0.132 0.000 0.801 77 A CB 0.463 19.454 19.000 -0.015 0.000 1.234 77 A HN 0.578 nan 8.150 nan 0.000 0.469 78 F N 0.709 120.785 119.950 0.210 0.000 2.410 78 F HA 0.252 4.779 4.527 -0.000 0.000 0.334 78 F C 1.276 177.185 175.800 0.182 0.000 1.134 78 F CA 0.541 58.723 58.000 0.303 0.000 1.227 78 F CB 0.917 40.062 39.000 0.242 0.000 1.194 78 F HN 0.691 nan 8.300 nan 0.000 0.571 79 Q N 1.865 121.910 119.800 0.409 0.000 2.373 79 Q HA 0.231 4.571 4.340 -0.000 0.000 0.255 79 Q C 0.891 177.005 176.000 0.190 0.000 0.980 79 Q CA 0.078 56.026 55.803 0.242 0.000 0.882 79 Q CB 1.464 30.330 28.738 0.213 0.000 1.249 79 Q HN 0.909 nan 8.270 nan 0.000 0.438 80 A N 3.611 126.508 122.820 0.128 0.000 1.873 80 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 80 A C 1.634 179.258 177.584 0.066 0.000 1.193 80 A CA 2.139 54.227 52.037 0.086 0.000 0.629 80 A CB -0.677 18.362 19.000 0.066 0.000 0.826 80 A HN 0.929 nan 8.150 nan 0.000 0.447 81 E N -0.349 119.898 120.200 0.078 0.000 2.130 81 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 81 E C 1.932 178.560 176.600 0.047 0.000 0.998 81 E CA 1.244 57.688 56.400 0.073 0.000 0.806 81 E CB -0.584 29.179 29.700 0.105 0.000 0.738 81 E HN 0.391 nan 8.360 nan 0.000 0.459 82 V N 1.491 121.430 119.914 0.042 0.000 2.358 82 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 82 V C 1.759 177.710 176.094 -0.238 0.000 1.047 82 V CA 1.703 63.945 62.300 -0.096 0.000 1.035 82 V CB -0.505 31.321 31.823 0.005 0.000 0.658 82 V HN 0.283 nan 8.190 nan 0.000 0.452 83 N N 0.574 119.192 118.700 -0.136 0.000 2.084 83 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 83 N C 1.962 177.392 175.510 -0.133 0.000 1.030 83 N CA 1.443 54.387 53.050 -0.176 0.000 0.849 83 N CB -0.378 38.070 38.487 -0.064 0.000 1.012 83 N HN 0.486 nan 8.380 nan 0.000 0.423 84 R N 0.264 120.726 120.500 -0.063 0.000 2.091 84 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 84 R C 2.183 178.462 176.300 -0.035 0.000 1.136 84 R CA 1.398 57.475 56.100 -0.037 0.000 0.959 84 R CB -0.379 29.918 30.300 -0.005 0.000 0.856 84 R HN 0.228 nan 8.270 nan 0.000 0.437 85 M N 0.767 120.348 119.600 -0.032 0.000 2.067 85 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 85 M C 2.064 178.350 176.300 -0.022 0.000 1.069 85 M CA 1.789 57.102 55.300 0.021 0.000 1.117 85 M CB -0.253 32.379 32.600 0.053 0.000 1.334 85 M HN 0.042 nan 8.290 nan 0.000 0.407 86 M N -0.285 119.206 119.600 -0.181 0.000 2.144 86 M HA -0.271 4.209 4.480 -0.000 0.000 0.260 86 M C 2.055 178.324 176.300 -0.052 0.000 1.067 86 M CA 1.890 57.098 55.300 -0.154 0.000 1.095 86 M CB -0.517 31.871 32.600 -0.354 0.000 1.365 86 M HN 0.308 nan 8.290 nan 0.000 0.406 87 K N 0.276 120.634 120.400 -0.070 0.000 2.057 87 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 87 K C 1.874 178.478 176.600 0.005 0.000 1.050 87 K CA 1.056 57.322 56.287 -0.036 0.000 0.935 87 K CB -0.187 32.284 32.500 -0.048 0.000 0.715 87 K HN 0.308 nan 8.250 nan 0.000 0.439 88 L N 0.895 122.126 121.223 0.012 0.000 2.083 88 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 88 L C 2.323 179.232 176.870 0.065 0.000 1.083 88 L CA 1.116 55.970 54.840 0.024 0.000 0.752 88 L CB -0.331 41.729 42.059 0.001 0.000 0.899 88 L HN 0.195 nan 8.230 nan 0.000 0.433 89 I N -0.680 119.951 120.570 0.103 0.000 2.252 89 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 89 I C 2.345 178.543 176.117 0.136 0.000 1.102 89 I CA 1.243 62.629 61.300 0.144 0.000 1.385 89 I CB -0.086 38.034 38.000 0.201 0.000 1.064 89 I HN 0.158 nan 8.210 nan 0.000 0.414 90 I N 1.026 121.667 120.570 0.119 0.000 2.252 90 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 90 I C 2.054 178.260 176.117 0.148 0.000 1.102 90 I CA 1.460 62.835 61.300 0.125 0.000 1.385 90 I CB -0.680 37.369 38.000 0.081 0.000 1.064 90 I HN 0.240 nan 8.210 nan 0.000 0.414 91 N N -0.312 118.454 118.700 0.110 0.000 2.396 91 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 91 N C 1.845 177.504 175.510 0.249 0.000 1.028 91 N CA 1.357 54.478 53.050 0.117 0.000 0.893 91 N CB -0.199 38.313 38.487 0.042 0.000 0.967 91 N HN 0.452 nan 8.380 nan 0.000 0.440 92 S N -0.751 115.066 115.700 0.196 0.000 2.502 92 S HA 0.228 4.698 4.470 -0.000 0.000 0.215 92 S C 1.312 175.975 174.600 0.104 0.000 1.009 92 S CA -0.221 58.075 58.200 0.161 0.000 0.908 92 S CB 0.061 63.308 63.200 0.078 0.000 0.801 92 S HN 0.114 nan 8.310 nan 0.000 0.505 93 L N 1.409 122.708 121.223 0.126 0.000 2.857 93 L HA 0.351 4.691 4.340 -0.000 0.000 0.249 93 L C 1.485 178.383 176.870 0.047 0.000 1.172 93 L CA -0.266 54.606 54.840 0.053 0.000 0.980 93 L CB -0.238 41.873 42.059 0.087 0.000 1.299 93 L HN 0.439 nan 8.230 nan 0.000 0.535 94 Y N -0.359 119.980 120.300 0.066 0.000 2.403 94 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 94 Y C 2.198 178.144 175.900 0.076 0.000 1.143 94 Y CA 1.200 59.341 58.100 0.068 0.000 1.257 94 Y CB -0.715 37.776 38.460 0.051 0.000 0.984 94 Y HN 0.045 nan 8.280 nan 0.000 0.550 95 K N 0.536 120.599 120.400 -0.561 0.000 2.356 95 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 95 K C 0.975 177.512 176.600 -0.106 0.000 1.037 95 K CA 0.811 56.882 56.287 -0.361 0.000 1.014 95 K CB -0.210 31.975 32.500 -0.525 0.000 0.815 95 K HN 0.418 nan 8.250 nan 0.000 0.507 96 N N 0.555 119.220 118.700 -0.057 0.000 2.598 96 N HA 0.153 4.893 4.740 -0.000 0.000 0.309 96 N C 0.255 175.830 175.510 0.108 0.000 1.645 96 N CA -0.144 52.928 53.050 0.036 0.000 0.936 96 N CB 0.335 38.830 38.487 0.013 0.000 1.323 96 N HN 0.360 nan 8.380 nan 0.000 0.497 97 K N 0.121 120.616 120.400 0.158 0.000 2.152 97 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 97 K C 1.313 178.101 176.600 0.314 0.000 1.048 97 K CA 1.412 57.831 56.287 0.221 0.000 0.933 97 K CB 0.169 32.817 32.500 0.246 0.000 0.721 97 K HN 0.529 nan 8.250 nan 0.000 0.447 98 E N 1.595 122.004 120.200 0.348 0.000 2.396 98 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 98 E C 1.679 178.323 176.600 0.073 0.000 1.023 98 E CA 1.158 57.758 56.400 0.333 0.000 0.857 98 E CB -0.693 29.252 29.700 0.407 0.000 0.775 98 E HN 0.485 nan 8.360 nan 0.000 0.525 99 I N -0.323 120.278 120.570 0.053 0.000 2.916 99 I HA -0.086 4.084 4.170 -0.000 0.000 0.267 99 I C 2.159 178.126 176.117 -0.250 0.000 1.263 99 I CA 0.563 61.766 61.300 -0.162 0.000 1.471 99 I CB -0.979 36.983 38.000 -0.063 0.000 1.089 99 I HN 0.165 nan 8.210 nan 0.000 0.468 100 F N 0.638 120.496 119.950 -0.154 0.000 2.161 100 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 100 F C 1.917 177.599 175.800 -0.197 0.000 1.089 100 F CA 1.256 59.147 58.000 -0.182 0.000 1.282 100 F CB -1.009 37.861 39.000 -0.216 0.000 1.010 100 F HN 0.165 nan 8.300 nan 0.000 0.485 101 L N 1.202 121.504 121.223 -1.535 0.000 2.056 101 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 101 L C 2.796 179.337 176.870 -0.548 0.000 1.078 101 L CA 1.686 55.866 54.840 -1.100 0.000 0.749 101 L CB -0.998 40.489 42.059 -0.953 0.000 0.901 101 L HN 0.301 nan 8.230 nan 0.000 0.433 102 R N -0.698 119.324 120.500 -0.797 0.000 2.091 102 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 102 R C 2.004 178.080 176.300 -0.373 0.000 1.136 102 R CA 1.540 57.156 56.100 -0.808 0.000 0.959 102 R CB -0.117 29.375 30.300 -1.347 0.000 0.856 102 R HN 0.375 nan 8.270 nan 0.000 0.437 103 E N 0.840 120.851 120.200 -0.314 0.000 2.077 103 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 103 E C 2.130 178.666 176.600 -0.108 0.000 0.989 103 E CA 1.035 57.339 56.400 -0.160 0.000 0.800 103 E CB -0.246 29.392 29.700 -0.104 0.000 0.746 103 E HN 0.430 nan 8.360 nan 0.000 0.452 104 L N 0.344 121.497 121.223 -0.116 0.000 2.093 104 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 104 L C 2.503 179.344 176.870 -0.048 0.000 1.085 104 L CA 0.702 55.511 54.840 -0.053 0.000 0.755 104 L CB -0.308 41.735 42.059 -0.027 0.000 0.904 104 L HN 0.082 nan 8.230 nan 0.000 0.435 105 I N -1.053 119.474 120.570 -0.071 0.000 2.353 105 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 105 I C 2.586 178.691 176.117 -0.020 0.000 1.119 105 I CA 0.851 62.132 61.300 -0.032 0.000 1.417 105 I CB -0.127 37.864 38.000 -0.015 0.000 1.078 105 I HN 0.152 nan 8.210 nan 0.000 0.421 106 S N 0.942 116.619 115.700 -0.039 0.000 2.356 106 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 106 S C 1.757 176.342 174.600 -0.025 0.000 1.032 106 S CA 1.355 59.543 58.200 -0.019 0.000 1.005 106 S CB -0.335 62.843 63.200 -0.037 0.000 0.867 106 S HN 0.437 nan 8.310 nan 0.000 0.449 107 N N 1.861 120.535 118.700 -0.043 0.000 2.166 107 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 107 N C 1.725 177.195 175.510 -0.066 0.000 1.019 107 N CA 1.208 54.223 53.050 -0.058 0.000 0.856 107 N CB -0.597 37.857 38.487 -0.054 0.000 0.993 107 N HN 0.419 nan 8.380 nan 0.000 0.426 108 A N 0.182 122.970 122.820 -0.054 0.000 1.873 108 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 108 A C 2.460 179.980 177.584 -0.107 0.000 1.186 108 A CA 1.913 53.904 52.037 -0.078 0.000 0.616 108 A CB -0.987 17.981 19.000 -0.054 0.000 0.823 108 A HN 0.325 nan 8.150 nan 0.000 0.442 109 S N 0.012 115.694 115.700 -0.030 0.000 2.359 109 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 109 S C 1.665 176.277 174.600 0.019 0.000 1.035 109 S CA 1.943 60.178 58.200 0.058 0.000 1.018 109 S CB -0.605 62.696 63.200 0.168 0.000 0.876 109 S HN 0.556 nan 8.310 nan 0.000 0.448 110 D N 1.405 121.803 120.400 -0.003 0.000 2.149 110 D HA -0.027 4.613 4.640 -0.000 0.000 0.198 110 D C 2.167 178.424 176.300 -0.071 0.000 0.990 110 D CA 1.329 55.317 54.000 -0.020 0.000 0.839 110 D CB -0.669 40.104 40.800 -0.044 0.000 0.948 110 D HN 0.518 nan 8.370 nan 0.000 0.460 111 A N 0.257 123.005 122.820 -0.120 0.000 1.930 111 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 111 A C 2.309 179.763 177.584 -0.218 0.000 1.175 111 A CA 0.749 52.695 52.037 -0.152 0.000 0.627 111 A CB -0.622 18.286 19.000 -0.153 0.000 0.815 111 A HN 0.210 nan 8.150 nan 0.000 0.443 112 L N -0.654 120.351 121.223 -0.363 0.000 2.156 112 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 112 L C 1.970 178.625 176.870 -0.358 0.000 1.095 112 L CA 1.032 55.494 54.840 -0.629 0.000 0.770 112 L CB -0.495 40.628 42.059 -1.560 0.000 0.914 112 L HN 0.284 nan 8.230 nan 0.000 0.439 113 D N 0.405 120.744 120.400 -0.102 0.000 2.097 113 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 113 D C 2.170 178.482 176.300 0.019 0.000 0.989 113 D CA 1.158 55.228 54.000 0.116 0.000 0.827 113 D CB 0.015 40.892 40.800 0.128 0.000 0.966 113 D HN 0.264 nan 8.370 nan 0.000 0.456 114 K N 0.196 120.573 120.400 -0.039 0.000 2.032 114 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 114 K C 2.161 178.728 176.600 -0.056 0.000 1.048 114 K CA 0.596 56.856 56.287 -0.045 0.000 0.927 114 K CB -0.225 32.239 32.500 -0.060 0.000 0.712 114 K HN 0.078 nan 8.250 nan 0.000 0.441 115 I N 1.561 122.075 120.570 -0.093 0.000 2.394 115 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 115 I C 2.313 178.397 176.117 -0.055 0.000 1.136 115 I CA 1.217 62.458 61.300 -0.099 0.000 1.425 115 I CB -0.206 37.710 38.000 -0.140 0.000 1.079 115 I HN 0.047 nan 8.210 nan 0.000 0.425 116 R N -0.140 120.345 120.500 -0.025 0.000 2.075 116 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 116 R C 2.262 178.574 176.300 0.020 0.000 1.126 116 R CA 1.404 57.521 56.100 0.029 0.000 0.963 116 R CB -0.226 30.145 30.300 0.118 0.000 0.858 116 R HN 0.371 nan 8.270 nan 0.000 0.435 117 L N 0.238 121.469 121.223 0.013 0.000 2.093 117 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 117 L C 2.278 179.146 176.870 -0.005 0.000 1.085 117 L CA 1.099 55.943 54.840 0.006 0.000 0.755 117 L CB -0.209 41.852 42.059 0.003 0.000 0.904 117 L HN 0.258 nan 8.230 nan 0.000 0.435 118 I N -0.520 120.040 120.570 -0.016 0.000 2.439 118 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 118 I C 2.602 178.708 176.117 -0.018 0.000 1.139 118 I CA 1.243 62.531 61.300 -0.020 0.000 1.438 118 I CB -0.163 37.815 38.000 -0.036 0.000 1.085 118 I HN 0.312 nan 8.210 nan 0.000 0.427 119 S N 0.878 116.568 115.700 -0.018 0.000 2.515 119 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 119 S C 1.866 176.463 174.600 -0.005 0.000 0.987 119 S CA 0.451 58.644 58.200 -0.013 0.000 0.936 119 S CB -0.551 62.642 63.200 -0.010 0.000 0.766 119 S HN 0.408 nan 8.310 nan 0.000 0.528 120 L N 1.772 122.995 121.223 -0.002 0.000 2.046 120 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 120 L C 3.131 180.000 176.870 -0.001 0.000 1.077 120 L CA 1.724 56.565 54.840 0.001 0.000 0.747 120 L CB -1.141 40.919 42.059 0.002 0.000 0.896 120 L HN 0.607 nan 8.230 nan 0.000 0.432 121 T N -5.232 109.320 114.554 -0.003 0.000 3.044 121 T HA -0.010 4.340 4.350 -0.000 0.000 0.255 121 T C 0.698 175.396 174.700 -0.004 0.000 1.073 121 T CA -0.086 62.012 62.100 -0.003 0.000 1.125 121 T CB 0.113 68.980 68.868 -0.003 0.000 0.908 121 T HN 0.068 nan 8.240 nan 0.000 0.480 122 D N 1.208 121.604 120.400 -0.006 0.000 2.414 122 D HA 0.415 5.055 4.640 -0.000 0.000 0.232 122 D C 0.959 177.253 176.300 -0.009 0.000 1.070 122 D CA 0.057 54.053 54.000 -0.008 0.000 0.839 122 D CB 1.806 42.600 40.800 -0.010 0.000 1.079 122 D HN 0.401 nan 8.370 nan 0.000 0.521 123 E N 2.949 123.145 120.200 -0.006 0.000 2.409 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 123 E C 1.003 177.598 176.600 -0.009 0.000 1.024 123 E CA 0.959 57.355 56.400 -0.006 0.000 0.861 123 E CB -0.725 28.973 29.700 -0.004 0.000 0.788 123 E HN 0.640 nan 8.360 nan 0.000 0.521 124 N N -1.056 117.638 118.700 -0.010 0.000 2.203 124 N HA 0.380 5.120 4.740 -0.000 0.000 0.207 124 N C 1.691 177.188 175.510 -0.022 0.000 1.130 124 N CA 0.443 53.486 53.050 -0.013 0.000 0.861 124 N CB 0.895 39.377 38.487 -0.009 0.000 1.005 124 N HN 0.360 nan 8.380 nan 0.000 0.507 125 A N 0.630 123.433 122.820 -0.027 0.000 1.978 125 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 125 A C 1.616 179.167 177.584 -0.055 0.000 1.170 125 A CA 1.053 53.063 52.037 -0.045 0.000 0.636 125 A CB -0.353 18.620 19.000 -0.045 0.000 0.810 125 A HN 0.279 nan 8.150 nan 0.000 0.448 126 L N -0.946 120.253 121.223 -0.041 0.000 2.628 126 L HA 0.160 4.500 4.340 -0.000 0.000 0.229 126 L C 2.502 179.351 176.870 -0.034 0.000 1.137 126 L CA 0.274 55.088 54.840 -0.042 0.000 0.909 126 L CB -0.308 41.733 42.059 -0.030 0.000 1.137 126 L HN 0.391 nan 8.230 nan 0.000 0.470 127 A N 0.972 123.774 122.820 -0.030 0.000 1.948 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 127 A C 2.285 179.855 177.584 -0.023 0.000 1.177 127 A CA 2.054 54.078 52.037 -0.022 0.000 0.636 127 A CB -0.864 18.126 19.000 -0.017 0.000 0.815 127 A HN 0.454 nan 8.150 nan 0.000 0.449 128 G N -2.169 106.612 108.800 -0.031 0.000 2.650 128 G HA2 0.136 4.096 3.960 -0.000 0.000 0.214 128 G HA3 0.136 4.096 3.960 -0.000 0.000 0.214 128 G C 0.408 175.288 174.900 -0.033 0.000 1.136 128 G CA 0.657 45.739 45.100 -0.030 0.000 0.789 128 G HN 0.463 nan 8.290 nan 0.000 0.536 129 N N -0.426 118.251 118.700 -0.039 0.000 3.127 129 N HA 0.023 4.763 4.740 -0.000 0.000 0.239 129 N C 0.421 175.907 175.510 -0.039 0.000 1.200 129 N CA -0.329 52.697 53.050 -0.040 0.000 0.924 129 N CB 1.217 39.673 38.487 -0.053 0.000 1.583 129 N HN -0.130 nan 8.380 nan 0.000 0.645 130 E N 0.846 121.030 120.200 -0.027 0.000 2.110 130 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 130 E C 0.353 176.943 176.600 -0.015 0.000 0.988 130 E CA 1.067 57.456 56.400 -0.018 0.000 0.804 130 E CB 0.047 29.741 29.700 -0.009 0.000 0.745 130 E HN 0.787 nan 8.360 nan 0.000 0.458 131 E N 0.990 121.178 120.200 -0.021 0.000 2.392 131 E HA 0.250 4.600 4.350 -0.000 0.000 0.259 131 E C -0.293 176.291 176.600 -0.027 0.000 1.108 131 E CA -0.179 56.214 56.400 -0.012 0.000 0.916 131 E CB 0.766 30.452 29.700 -0.022 0.000 0.989 131 E HN -0.018 nan 8.360 nan 0.000 0.432 132 L N 2.802 124.027 121.223 0.003 0.000 2.433 132 L HA 0.318 4.658 4.340 -0.000 0.000 0.256 132 L C -0.395 176.476 176.870 0.001 0.000 1.063 132 L CA -0.462 54.353 54.840 -0.040 0.000 0.922 132 L CB 1.039 43.112 42.059 0.024 0.000 1.238 132 L HN 0.799 nan 8.230 nan 0.000 0.466 133 T N -1.272 113.255 114.554 -0.045 0.000 2.864 133 T HA 0.788 5.138 4.350 -0.000 0.000 0.289 133 T C -0.616 174.051 174.700 -0.056 0.000 1.082 133 T CA -0.803 61.303 62.100 0.009 0.000 1.009 133 T CB 2.555 71.470 68.868 0.078 0.000 1.234 133 T HN -0.062 nan 8.240 nan 0.000 0.526 134 V N 1.310 121.212 119.914 -0.020 0.000 2.525 134 V HA 0.557 4.677 4.120 -0.000 0.000 0.299 134 V C -0.756 175.325 176.094 -0.021 0.000 1.034 134 V CA -0.840 61.439 62.300 -0.036 0.000 0.863 134 V CB 1.654 33.468 31.823 -0.016 0.000 0.999 134 V HN 0.894 nan 8.190 nan 0.000 0.423 135 K N 5.657 126.010 120.400 -0.078 0.000 2.413 135 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 135 K C -1.246 175.440 176.600 0.143 0.000 0.946 135 K CA -0.534 55.664 56.287 -0.148 0.000 0.823 135 K CB 2.698 34.692 32.500 -0.842 0.000 1.109 135 K HN 0.519 nan 8.250 nan 0.000 0.427 136 I N 2.795 123.577 120.570 0.354 0.000 2.377 136 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 136 I C -0.394 176.049 176.117 0.544 0.000 0.987 136 I CA -0.708 60.821 61.300 0.381 0.000 1.185 136 I CB 1.621 39.789 38.000 0.280 0.000 1.341 136 I HN 0.472 nan 8.210 nan 0.000 0.455 137 K N 5.647 126.319 120.400 0.454 0.000 2.427 137 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 137 K C -1.681 175.116 176.600 0.329 0.000 0.931 137 K CA -0.445 56.096 56.287 0.422 0.000 0.793 137 K CB 1.893 34.590 32.500 0.330 0.000 1.211 137 K HN 0.657 nan 8.250 nan 0.000 0.426 138 C N 2.200 121.681 119.300 0.301 0.000 2.355 138 C HA 0.447 4.907 4.460 -0.000 0.000 0.332 138 C C -0.625 174.463 174.990 0.163 0.000 1.255 138 C CA -0.616 58.531 59.018 0.215 0.000 1.792 138 C CB 0.694 28.571 27.740 0.228 0.000 2.300 138 C HN 0.787 nan 8.230 nan 0.000 0.515 139 D N 1.893 122.350 120.400 0.095 0.000 2.400 139 D HA 0.123 4.763 4.640 -0.000 0.000 0.272 139 D C 0.771 177.096 176.300 0.041 0.000 1.220 139 D CA -0.217 53.819 54.000 0.060 0.000 0.897 139 D CB 0.489 41.332 40.800 0.073 0.000 1.134 139 D HN 0.608 nan 8.370 nan 0.000 0.507 140 K N 1.902 122.335 120.400 0.056 0.000 2.032 140 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 140 K C 1.581 178.200 176.600 0.031 0.000 1.048 140 K CA 1.339 57.657 56.287 0.051 0.000 0.927 140 K CB 0.185 32.725 32.500 0.066 0.000 0.712 140 K HN 0.345 nan 8.250 nan 0.000 0.441 141 E N 0.431 120.644 120.200 0.022 0.000 2.219 141 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 141 E C 1.106 177.714 176.600 0.013 0.000 0.998 141 E CA 1.373 57.781 56.400 0.013 0.000 0.818 141 E CB 0.190 29.890 29.700 0.001 0.000 0.741 141 E HN 0.235 nan 8.360 nan 0.000 0.477 142 K N -0.276 120.133 120.400 0.015 0.000 2.358 142 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 142 K C 0.303 176.907 176.600 0.007 0.000 1.025 142 K CA 0.393 56.689 56.287 0.014 0.000 1.104 142 K CB 0.377 32.893 32.500 0.026 0.000 0.855 142 K HN 0.051 nan 8.250 nan 0.000 0.531 143 N N 1.217 119.922 118.700 0.008 0.000 2.735 143 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 143 N C -1.324 174.171 175.510 -0.024 0.000 1.083 143 N CA 0.621 53.675 53.050 0.005 0.000 0.703 143 N CB -1.340 37.153 38.487 0.010 0.000 1.005 143 N HN 0.139 nan 8.380 nan 0.000 0.550 144 L N -0.444 120.744 121.223 -0.057 0.000 2.333 144 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 144 L C -0.315 176.432 176.870 -0.206 0.000 1.010 144 L CA -1.261 53.477 54.840 -0.170 0.000 0.818 144 L CB 1.642 43.537 42.059 -0.273 0.000 1.306 144 L HN 0.073 nan 8.230 nan 0.000 0.430 145 L N 1.710 122.775 121.223 -0.263 0.000 2.409 145 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 145 L C -1.078 175.675 176.870 -0.195 0.000 0.980 145 L CA -0.070 54.697 54.840 -0.121 0.000 0.826 145 L CB 1.336 43.420 42.059 0.042 0.000 1.268 145 L HN 0.426 nan 8.230 nan 0.000 0.407 146 H N 4.357 123.502 119.070 0.124 0.000 2.524 146 H HA 0.693 5.249 4.556 -0.000 0.000 0.353 146 H C -1.099 174.308 175.328 0.131 0.000 1.136 146 H CA -0.707 55.408 56.048 0.111 0.000 1.193 146 H CB 2.439 32.260 29.762 0.099 0.000 1.558 146 H HN 0.399 nan 8.280 nan 0.000 0.515 147 V N 3.418 123.468 119.914 0.227 0.000 2.398 147 V HA 0.162 4.282 4.120 -0.000 0.000 0.282 147 V C -0.051 176.105 176.094 0.103 0.000 1.014 147 V CA -0.568 61.824 62.300 0.153 0.000 0.838 147 V CB 1.491 33.380 31.823 0.109 0.000 1.018 147 V HN 0.780 nan 8.190 nan 0.000 0.432 148 T N 4.009 118.608 114.554 0.076 0.000 2.794 148 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 148 T C -0.546 174.133 174.700 -0.035 0.000 0.987 148 T CA -0.476 61.633 62.100 0.015 0.000 0.993 148 T CB 1.480 70.346 68.868 -0.003 0.000 0.939 148 T HN 0.922 nan 8.240 nan 0.000 0.449 149 D N -0.009 120.358 120.400 -0.056 0.000 2.490 149 D HA 0.471 5.111 4.640 -0.000 0.000 0.232 149 D C 0.350 176.582 176.300 -0.112 0.000 1.053 149 D CA -0.835 53.106 54.000 -0.098 0.000 0.914 149 D CB 1.138 41.869 40.800 -0.116 0.000 1.431 149 D HN 0.399 nan 8.370 nan 0.000 0.483 150 T N -1.722 112.745 114.554 -0.144 0.000 3.269 150 T HA 0.507 4.857 4.350 -0.000 0.000 0.269 150 T C 0.945 175.542 174.700 -0.171 0.000 0.993 150 T CA -0.462 61.557 62.100 -0.136 0.000 0.909 150 T CB -0.218 68.579 68.868 -0.119 0.000 1.115 150 T HN 0.523 nan 8.240 nan 0.000 0.543 151 G N 0.760 109.443 108.800 -0.195 0.000 2.468 151 G HA2 0.281 4.241 3.960 -0.000 0.000 0.264 151 G HA3 0.281 4.241 3.960 -0.000 0.000 0.264 151 G C 1.159 175.950 174.900 -0.182 0.000 1.460 151 G CA -0.039 44.930 45.100 -0.217 0.000 1.060 151 G HN 0.231 nan 8.290 nan 0.000 0.543 152 V N 0.218 120.024 119.914 -0.180 0.000 2.720 152 V HA 0.249 4.369 4.120 -0.000 0.000 0.256 152 V C 1.626 177.588 176.094 -0.219 0.000 1.082 152 V CA 2.469 64.638 62.300 -0.220 0.000 1.101 152 V CB -1.289 30.435 31.823 -0.166 0.000 0.693 152 V HN 2.049 nan 8.190 nan 0.000 0.479 153 G N -0.210 108.523 108.800 -0.113 0.000 2.796 153 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 153 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 153 G C -0.569 174.374 174.900 0.073 0.000 1.381 153 G CA 0.199 45.275 45.100 -0.039 0.000 0.867 153 G HN 0.565 nan 8.290 nan 0.000 0.552 154 M N 0.723 120.365 119.600 0.070 0.000 2.446 154 M HA 0.473 4.953 4.480 -0.000 0.000 0.294 154 M C 0.666 176.951 176.300 -0.025 0.000 1.158 154 M CA -0.362 54.947 55.300 0.015 0.000 0.899 154 M CB 2.652 35.185 32.600 -0.111 0.000 1.687 154 M HN 1.096 nan 8.290 nan 0.000 0.455 155 T N -1.757 112.694 114.554 -0.172 0.000 2.816 155 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 155 T C 0.997 175.552 174.700 -0.242 0.000 0.993 155 T CA -0.565 61.401 62.100 -0.223 0.000 0.994 155 T CB 1.301 69.974 68.868 -0.325 0.000 1.025 155 T HN 0.868 nan 8.240 nan 0.000 0.529 156 R N 0.582 120.844 120.500 -0.397 0.000 2.103 156 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 156 R C 2.609 178.782 176.300 -0.213 0.000 1.142 156 R CA 2.272 58.115 56.100 -0.428 0.000 0.960 156 R CB -1.198 28.687 30.300 -0.691 0.000 0.858 156 R HN 0.912 nan 8.270 nan 0.000 0.439 157 E N 1.282 121.366 120.200 -0.194 0.000 2.077 157 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 157 E C 1.729 178.235 176.600 -0.158 0.000 0.989 157 E CA 1.594 57.908 56.400 -0.143 0.000 0.800 157 E CB -0.568 29.059 29.700 -0.122 0.000 0.746 157 E HN 0.761 nan 8.360 nan 0.000 0.452 158 E N -0.241 119.848 120.200 -0.184 0.000 2.204 158 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 158 E C 2.264 178.724 176.600 -0.233 0.000 0.989 158 E CA 0.679 56.962 56.400 -0.195 0.000 0.824 158 E CB -0.098 29.483 29.700 -0.197 0.000 0.756 158 E HN 0.486 nan 8.360 nan 0.000 0.477 159 L N 0.339 121.432 121.223 -0.217 0.000 2.027 159 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 159 L C 2.416 179.132 176.870 -0.257 0.000 1.074 159 L CA 0.749 55.430 54.840 -0.264 0.000 0.745 159 L CB -0.311 41.700 42.059 -0.080 0.000 0.898 159 L HN 0.058 nan 8.230 nan 0.000 0.433 160 V N 0.042 119.863 119.914 -0.156 0.000 2.295 160 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 160 V C 2.497 178.496 176.094 -0.160 0.000 1.049 160 V CA 1.965 64.157 62.300 -0.180 0.000 1.024 160 V CB -0.550 31.058 31.823 -0.359 0.000 0.648 160 V HN 0.437 nan 8.190 nan 0.000 0.447 161 K N 0.281 120.589 120.400 -0.154 0.000 1.991 161 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 161 K C 2.037 178.558 176.600 -0.132 0.000 1.045 161 K CA 1.730 57.952 56.287 -0.108 0.000 0.937 161 K CB -0.183 32.258 32.500 -0.098 0.000 0.720 161 K HN 0.408 nan 8.250 nan 0.000 0.438 162 N N 0.858 119.435 118.700 -0.206 0.000 2.166 162 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 162 N C 1.555 176.875 175.510 -0.316 0.000 1.019 162 N CA 1.128 54.028 53.050 -0.250 0.000 0.856 162 N CB -0.016 38.291 38.487 -0.300 0.000 0.993 162 N HN 0.236 nan 8.380 nan 0.000 0.426 163 L N -1.717 119.239 121.223 -0.444 0.000 2.590 163 L HA 0.317 4.657 4.340 -0.000 0.000 0.227 163 L C 1.757 178.630 176.870 0.004 0.000 1.099 163 L CA 0.265 54.796 54.840 -0.516 0.000 0.872 163 L CB 0.196 41.498 42.059 -1.262 0.000 1.088 163 L HN 0.136 nan 8.230 nan 0.000 0.479 164 G N -0.379 108.390 108.800 -0.051 0.000 3.159 164 G HA2 0.130 4.090 3.960 -0.000 0.000 0.232 164 G HA3 0.130 4.090 3.960 -0.000 0.000 0.232 164 G C 0.479 175.579 174.900 0.334 0.000 1.116 164 G CA 0.657 45.873 45.100 0.194 0.000 0.767 164 G HN 0.298 nan 8.290 nan 0.000 0.547 165 T N -1.727 112.945 114.554 0.198 0.000 2.883 165 T HA 0.719 5.069 4.350 -0.000 0.000 0.301 165 T C -1.042 173.735 174.700 0.128 0.000 1.158 165 T CA -0.814 61.387 62.100 0.168 0.000 1.007 165 T CB 2.481 71.413 68.868 0.107 0.000 1.186 165 T HN -0.149 nan 8.240 nan 0.000 0.499 166 I N 1.018 121.662 120.570 0.124 0.000 2.910 166 I HA 0.920 5.090 4.170 -0.000 0.000 0.310 166 I C 0.442 176.600 176.117 0.067 0.000 1.043 166 I CA -0.913 60.449 61.300 0.102 0.000 1.053 166 I CB 1.307 39.409 38.000 0.169 0.000 1.242 166 I HN 1.242 nan 8.210 nan 0.000 0.452 171 T N 0.977 115.743 114.554 0.354 0.000 2.620 171 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 171 T C 3.007 177.770 174.700 0.104 0.000 1.044 171 T CA 2.985 65.253 62.100 0.280 0.000 1.161 171 T CB -0.411 68.618 68.868 0.268 0.000 0.862 171 T HN 0.707 nan 8.240 nan 0.000 0.438 172 S N 1.245 116.998 115.700 0.088 0.000 2.351 172 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 172 S C 2.356 176.958 174.600 0.004 0.000 1.035 172 S CA 2.595 60.822 58.200 0.044 0.000 1.031 172 S CB -1.251 61.975 63.200 0.043 0.000 0.928 172 S HN 0.707 nan 8.310 nan 0.000 0.433 173 E N 0.258 120.459 120.200 0.002 0.000 2.085 173 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 173 E C 1.837 178.384 176.600 -0.089 0.000 0.994 173 E CA 1.624 58.007 56.400 -0.028 0.000 0.801 173 E CB -1.135 28.565 29.700 0.000 0.000 0.743 173 E HN 0.736 nan 8.360 nan 0.000 0.453 174 F N 1.288 121.040 119.950 -0.331 0.000 2.102 174 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 174 F C 2.907 178.545 175.800 -0.269 0.000 1.105 174 F CA 2.532 60.243 58.000 -0.481 0.000 1.239 174 F CB -0.585 37.716 39.000 -1.164 0.000 0.991 174 F HN 0.306 nan 8.300 nan 0.000 0.474 175 L N -0.030 121.094 121.223 -0.165 0.000 2.079 175 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 175 L C 2.164 178.915 176.870 -0.199 0.000 1.081 175 L CA 2.618 57.363 54.840 -0.157 0.000 0.752 175 L CB -1.837 40.209 42.059 -0.021 0.000 0.896 175 L HN 0.403 nan 8.230 nan 0.000 0.433 176 N N 0.143 118.746 118.700 -0.162 0.000 2.171 176 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 176 N C 2.254 177.659 175.510 -0.174 0.000 1.021 176 N CA 1.958 54.930 53.050 -0.130 0.000 0.854 176 N CB -0.197 38.240 38.487 -0.083 0.000 0.994 176 N HN 0.705 nan 8.380 nan 0.000 0.426 177 K N 1.595 121.852 120.400 -0.237 0.000 2.147 177 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 177 K C 2.020 178.437 176.600 -0.305 0.000 1.049 177 K CA 1.066 57.206 56.287 -0.244 0.000 0.936 177 K CB -0.540 31.811 32.500 -0.248 0.000 0.722 177 K HN 0.050 nan 8.250 nan 0.000 0.446 178 M N 0.942 120.261 119.600 -0.468 0.000 2.077 178 M HA -0.077 4.403 4.480 -0.000 0.000 0.261 178 M C 2.407 178.584 176.300 -0.205 0.000 1.070 178 M CA 2.128 57.185 55.300 -0.404 0.000 1.125 178 M CB -1.094 31.196 32.600 -0.517 0.000 1.339 178 M HN 0.459 nan 8.290 nan 0.000 0.409 179 T N 0.850 115.301 114.554 -0.172 0.000 2.746 179 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 179 T C 2.090 176.742 174.700 -0.080 0.000 1.039 179 T CA 2.177 64.218 62.100 -0.099 0.000 1.142 179 T CB -0.586 68.233 68.868 -0.082 0.000 0.866 179 T HN 0.635 nan 8.240 nan 0.000 0.444 180 E N 1.219 121.364 120.200 -0.091 0.000 2.110 180 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 180 E C 2.239 178.803 176.600 -0.059 0.000 0.988 180 E CA 1.407 57.767 56.400 -0.067 0.000 0.804 180 E CB -1.021 28.637 29.700 -0.070 0.000 0.745 180 E HN 0.648 nan 8.360 nan 0.000 0.458 181 A N -0.357 122.416 122.820 -0.079 0.000 2.119 181 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 181 A C 2.487 180.048 177.584 -0.038 0.000 1.152 181 A CA 2.027 54.028 52.037 -0.060 0.000 0.708 181 A CB -0.445 18.507 19.000 -0.080 0.000 0.805 181 A HN 0.669 nan 8.150 nan 0.000 0.460 182 Q N -0.641 119.136 119.800 -0.038 0.000 1.990 182 Q HA 0.245 4.585 4.340 -0.000 0.000 0.195 182 Q C 1.497 177.498 176.000 0.001 0.000 0.977 182 Q CA 1.644 57.442 55.803 -0.009 0.000 0.828 182 Q CB -1.476 27.255 28.738 -0.011 0.000 0.896 182 Q HN 0.953 nan 8.270 nan 0.000 0.447 187 S N -0.288 115.411 115.700 -0.001 0.000 2.565 187 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 187 S C 0.894 175.499 174.600 0.008 0.000 1.309 187 S CA 0.723 58.925 58.200 0.004 0.000 1.043 187 S CB 0.491 63.696 63.200 0.009 0.000 0.939 187 S HN 1.786 nan 8.310 nan 0.000 0.504 188 T N 0.176 114.741 114.554 0.018 0.000 3.043 188 T HA 0.099 4.449 4.350 -0.000 0.000 0.272 188 T C 1.792 176.535 174.700 0.072 0.000 0.990 188 T CA 0.402 62.520 62.100 0.030 0.000 0.897 188 T CB -0.403 68.474 68.868 0.015 0.000 1.111 188 T HN 0.632 nan 8.240 nan 0.000 0.529 189 S N 1.899 117.634 115.700 0.058 0.000 2.383 189 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 189 S C 2.199 176.841 174.600 0.071 0.000 1.030 189 S CA 1.577 59.814 58.200 0.061 0.000 1.002 189 S CB -1.101 62.122 63.200 0.039 0.000 0.829 189 S HN 0.785 nan 8.310 nan 0.000 0.467 190 E N 1.904 122.144 120.200 0.068 0.000 2.072 190 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 190 E C 2.127 178.795 176.600 0.115 0.000 0.985 190 E CA 1.323 57.766 56.400 0.072 0.000 0.801 190 E CB -1.146 28.588 29.700 0.057 0.000 0.750 190 E HN 0.709 nan 8.360 nan 0.000 0.452 191 L N -0.085 121.227 121.223 0.147 0.000 2.046 191 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 191 L C 2.739 179.844 176.870 0.391 0.000 1.077 191 L CA 0.883 55.880 54.840 0.263 0.000 0.747 191 L CB -0.534 41.654 42.059 0.214 0.000 0.896 191 L HN 0.257 nan 8.230 nan 0.000 0.432 192 I N 0.612 121.378 120.570 0.327 0.000 2.151 192 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 192 I C 2.634 178.851 176.117 0.167 0.000 1.080 192 I CA 1.974 63.458 61.300 0.307 0.000 1.339 192 I CB -1.862 36.270 38.000 0.221 0.000 1.039 192 I HN 0.271 nan 8.210 nan 0.000 0.409 193 G N -0.071 108.797 108.800 0.114 0.000 2.402 193 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 193 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 193 G C 1.509 176.440 174.900 0.052 0.000 1.162 193 G CA 0.094 45.226 45.100 0.053 0.000 0.777 193 G HN 0.421 nan 8.290 nan 0.000 0.539 194 Q N -0.839 119.021 119.800 0.100 0.000 2.167 194 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 194 Q C 1.888 177.952 176.000 0.107 0.000 0.970 194 Q CA 0.694 56.558 55.803 0.101 0.000 0.855 194 Q CB -0.114 28.707 28.738 0.139 0.000 0.911 194 Q HN 0.541 nan 8.270 nan 0.000 0.438 195 F N 0.309 120.196 119.950 -0.104 0.000 2.765 195 F HA 0.250 4.777 4.527 -0.000 0.000 0.302 195 F C 1.049 176.695 175.800 -0.258 0.000 1.111 195 F CA 0.532 58.361 58.000 -0.286 0.000 1.359 195 F CB 0.249 38.746 39.000 -0.838 0.000 1.097 195 F HN 0.160 nan 8.300 nan 0.000 0.577 196 G N 1.095 109.785 108.800 -0.183 0.000 2.249 196 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 196 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 196 G C 0.547 175.339 174.900 -0.181 0.000 1.036 196 G CA 0.570 45.548 45.100 -0.203 0.000 0.824 196 G HN 0.957 nan 8.290 nan 0.000 0.504 197 V N -2.943 116.932 119.914 -0.066 0.000 3.085 197 V HA 0.648 4.768 4.120 -0.000 0.000 0.345 197 V C 1.959 178.127 176.094 0.124 0.000 1.397 197 V CA 1.051 63.391 62.300 0.068 0.000 1.165 197 V CB 0.185 32.146 31.823 0.231 0.000 1.153 197 V HN 0.739 nan 8.190 nan 0.000 0.495 198 G N 0.524 109.355 108.800 0.051 0.000 2.501 198 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 198 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 198 G C 1.136 176.050 174.900 0.024 0.000 1.114 198 G CA 1.094 46.224 45.100 0.051 0.000 0.757 198 G HN 0.628 nan 8.290 nan 0.000 0.559 199 F N 0.852 120.671 119.950 -0.218 0.000 2.126 199 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 199 F C 2.204 177.851 175.800 -0.255 0.000 1.096 199 F CA 1.120 58.925 58.000 -0.323 0.000 1.255 199 F CB -0.121 38.547 39.000 -0.552 0.000 0.997 199 F HN 0.195 nan 8.300 nan 0.000 0.479 200 Y N 0.686 121.055 120.300 0.114 0.000 2.574 200 Y HA -0.122 4.428 4.550 -0.000 0.000 0.294 200 Y C 2.795 178.729 175.900 0.055 0.000 1.142 200 Y CA 0.866 59.036 58.100 0.117 0.000 1.314 200 Y CB -1.481 37.143 38.460 0.273 0.000 0.991 200 Y HN 0.235 nan 8.280 nan 0.000 0.555 201 S N -0.699 115.067 115.700 0.111 0.000 2.507 201 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 201 S C 2.160 176.762 174.600 0.003 0.000 0.988 201 S CA 0.485 58.746 58.200 0.103 0.000 0.944 201 S CB -0.496 62.765 63.200 0.103 0.000 0.762 201 S HN 0.359 nan 8.310 nan 0.000 0.526 202 A N 1.058 123.755 122.820 -0.205 0.000 2.019 202 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 202 A C 1.585 178.920 177.584 -0.415 0.000 1.164 202 A CA 0.863 52.668 52.037 -0.386 0.000 0.644 202 A CB -0.964 17.653 19.000 -0.638 0.000 0.805 202 A HN 0.545 nan 8.150 nan 0.000 0.449 203 F N -0.076 119.799 119.950 -0.124 0.000 2.641 203 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 203 F C 1.784 177.544 175.800 -0.067 0.000 1.146 203 F CA 0.401 58.359 58.000 -0.069 0.000 1.464 203 F CB -0.433 38.566 39.000 -0.002 0.000 1.101 203 F HN 0.128 nan 8.300 nan 0.000 0.585 204 L N -0.512 120.742 121.223 0.052 0.000 2.093 204 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 204 L C 1.976 178.821 176.870 -0.041 0.000 1.085 204 L CA 1.134 56.000 54.840 0.042 0.000 0.755 204 L CB -0.390 41.705 42.059 0.060 0.000 0.904 204 L HN 0.154 nan 8.230 nan 0.000 0.435 205 V N -5.084 114.689 119.914 -0.235 0.000 3.477 205 V HA 0.556 4.676 4.120 -0.000 0.000 0.297 205 V C 0.420 176.369 176.094 -0.242 0.000 1.433 205 V CA -0.082 62.042 62.300 -0.294 0.000 1.052 205 V CB -0.046 31.338 31.823 -0.732 0.000 0.895 205 V HN 0.119 nan 8.190 nan 0.000 0.438 206 A N -0.267 122.441 122.820 -0.186 0.000 2.414 206 A HA 0.714 5.034 4.320 -0.000 0.000 0.306 206 A C 0.184 177.798 177.584 0.050 0.000 1.054 206 A CA -0.205 51.761 52.037 -0.118 0.000 0.724 206 A CB 1.591 20.447 19.000 -0.240 0.000 1.267 206 A HN 0.086 nan 8.150 nan 0.000 0.418 207 D N 0.161 120.597 120.400 0.062 0.000 2.213 207 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 207 D C 0.272 176.683 176.300 0.185 0.000 0.961 207 D CA 1.391 55.463 54.000 0.121 0.000 0.853 207 D CB 0.403 41.245 40.800 0.071 0.000 0.967 207 D HN 0.517 nan 8.370 nan 0.000 0.496 208 K N 0.126 120.602 120.400 0.127 0.000 2.468 208 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 208 K C -1.658 174.983 176.600 0.068 0.000 0.932 208 K CA -0.534 55.848 56.287 0.158 0.000 0.794 208 K CB 2.526 35.094 32.500 0.113 0.000 1.241 208 K HN -0.345 nan 8.250 nan 0.000 0.428 209 V N 5.598 125.579 119.914 0.110 0.000 2.448 209 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 209 V C -0.541 175.730 176.094 0.295 0.000 1.025 209 V CA -0.693 61.637 62.300 0.050 0.000 0.859 209 V CB 1.397 33.099 31.823 -0.203 0.000 0.988 209 V HN 0.681 nan 8.190 nan 0.000 0.431 210 I N 4.651 125.373 120.570 0.254 0.000 2.509 210 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 210 I C -0.755 175.566 176.117 0.339 0.000 1.020 210 I CA -0.841 60.656 61.300 0.327 0.000 1.088 210 I CB 2.307 40.435 38.000 0.213 0.000 1.267 210 I HN 0.262 nan 8.210 nan 0.000 0.430 211 V N 4.485 124.649 119.914 0.417 0.000 2.349 211 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 211 V C -0.239 175.978 176.094 0.204 0.000 1.014 211 V CA -0.468 61.985 62.300 0.256 0.000 0.826 211 V CB 1.412 33.304 31.823 0.115 0.000 1.009 211 V HN 0.738 nan 8.190 nan 0.000 0.431 212 T N 3.456 118.096 114.554 0.143 0.000 2.749 212 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 212 T C -0.075 174.668 174.700 0.073 0.000 0.970 212 T CA -0.213 61.956 62.100 0.114 0.000 0.980 212 T CB 1.368 70.287 68.868 0.086 0.000 0.924 212 T HN 0.594 nan 8.240 nan 0.000 0.456 213 S N 2.041 117.789 115.700 0.080 0.000 2.541 213 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 213 S C -1.409 173.238 174.600 0.080 0.000 1.112 213 S CA -0.862 57.369 58.200 0.052 0.000 0.925 213 S CB 1.281 64.492 63.200 0.017 0.000 1.067 213 S HN 0.563 nan 8.310 nan 0.000 0.479 214 K N 2.909 123.342 120.400 0.054 0.000 2.502 214 K HA 0.416 4.736 4.320 -0.000 0.000 0.254 214 K C -1.401 175.238 176.600 0.065 0.000 0.947 214 K CA -0.526 55.803 56.287 0.070 0.000 0.834 214 K CB 0.646 33.166 32.500 0.033 0.000 1.112 214 K HN 0.753 nan 8.250 nan 0.000 0.427 215 H N 3.520 122.589 119.070 -0.002 0.000 2.499 215 H HA 0.341 4.897 4.556 -0.000 0.000 0.340 215 H C 0.116 175.435 175.328 -0.014 0.000 1.148 215 H CA -0.327 55.707 56.048 -0.024 0.000 1.215 215 H CB 1.572 31.311 29.762 -0.039 0.000 1.529 215 H HN 0.651 nan 8.280 nan 0.000 0.510 216 N N 2.307 120.951 118.700 -0.092 0.000 2.258 216 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 216 N C 0.218 175.837 175.510 0.182 0.000 1.012 216 N CA 0.896 53.964 53.050 0.029 0.000 0.870 216 N CB 0.114 38.555 38.487 -0.078 0.000 0.977 216 N HN 0.525 nan 8.380 nan 0.000 0.434 217 N N 0.663 119.617 118.700 0.424 0.000 2.320 217 N HA 0.069 4.809 4.740 -0.000 0.000 0.237 217 N C -0.710 174.840 175.510 0.067 0.000 1.129 217 N CA 0.125 53.272 53.050 0.162 0.000 0.854 217 N CB 0.660 39.190 38.487 0.072 0.000 1.083 217 N HN 0.202 nan 8.380 nan 0.000 0.504 218 D N -1.161 119.301 120.400 0.103 0.000 2.713 218 D HA 0.140 4.780 4.640 -0.000 0.000 0.306 218 D C -0.709 175.670 176.300 0.132 0.000 1.299 218 D CA -0.264 53.783 54.000 0.080 0.000 0.823 218 D CB 1.074 41.878 40.800 0.007 0.000 1.353 218 D HN 0.054 nan 8.370 nan 0.000 0.447 219 T N -1.588 113.083 114.554 0.196 0.000 2.902 219 T HA 0.456 4.806 4.350 -0.000 0.000 0.280 219 T C 0.340 175.180 174.700 0.234 0.000 0.992 219 T CA -0.643 61.557 62.100 0.167 0.000 1.015 219 T CB 1.015 69.950 68.868 0.111 0.000 1.044 219 T HN 0.348 nan 8.240 nan 0.000 0.520 220 Q N 0.834 120.685 119.800 0.084 0.000 2.300 220 Q HA 0.178 4.518 4.340 -0.000 0.000 0.280 220 Q C -1.035 174.932 176.000 -0.055 0.000 1.033 220 Q CA 0.288 56.135 55.803 0.074 0.000 0.903 220 Q CB 0.153 28.899 28.738 0.014 0.000 1.195 220 Q HN 0.777 nan 8.270 nan 0.000 0.386 221 H N 1.996 121.098 119.070 0.053 0.000 2.894 221 H HA 0.579 5.135 4.556 -0.000 0.000 0.368 221 H C -0.940 174.449 175.328 0.101 0.000 1.181 221 H CA -0.592 55.501 56.048 0.076 0.000 1.146 221 H CB 1.384 31.196 29.762 0.083 0.000 1.839 221 H HN 0.526 nan 8.280 nan 0.000 0.557 222 I N 0.951 121.660 120.570 0.232 0.000 2.498 222 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 222 I C -1.213 175.102 176.117 0.329 0.000 1.032 222 I CA -0.626 60.814 61.300 0.233 0.000 1.073 222 I CB 1.864 39.957 38.000 0.154 0.000 1.251 222 I HN 0.436 nan 8.210 nan 0.000 0.426 223 W N 7.456 128.835 121.300 0.133 0.000 2.529 223 W HA 0.535 5.195 4.660 0.000 0.000 0.321 223 W C -0.682 175.947 176.519 0.183 0.000 1.047 223 W CA -0.151 57.287 57.345 0.155 0.000 1.216 223 W CB 1.256 30.754 29.460 0.063 0.000 1.357 223 W HN 0.529 nan 8.180 nan 0.000 0.489 224 E N 3.857 124.018 120.200 -0.065 0.000 2.340 224 E HA 0.711 5.061 4.350 -0.000 0.000 0.273 224 E C -1.499 174.870 176.600 -0.386 0.000 0.891 224 E CA -1.122 55.238 56.400 -0.066 0.000 0.757 224 E CB 2.151 31.872 29.700 0.036 0.000 1.231 224 E HN 0.220 nan 8.360 nan 0.000 0.439 225 S N 1.053 116.674 115.700 -0.132 0.000 2.542 225 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 225 S C -1.360 173.441 174.600 0.336 0.000 1.148 225 S CA -0.392 57.831 58.200 0.038 0.000 0.886 225 S CB 1.296 64.483 63.200 -0.021 0.000 1.109 225 S HN 0.708 nan 8.310 nan 0.000 0.458 226 D N 1.989 122.545 120.400 0.260 0.000 2.395 226 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 226 D C 0.992 177.337 176.300 0.076 0.000 1.110 226 D CA 0.827 54.974 54.000 0.245 0.000 0.835 226 D CB 0.071 40.947 40.800 0.127 0.000 0.965 226 D HN 1.238 nan 8.370 nan 0.000 0.505 227 S N -0.512 115.196 115.700 0.012 0.000 2.205 227 S HA -0.276 4.194 4.470 -0.000 0.000 0.252 227 S C 0.594 175.160 174.600 -0.056 0.000 1.223 227 S CA 0.889 58.866 58.200 -0.373 0.000 1.349 227 S CB -2.832 59.818 63.200 -0.917 0.000 1.671 227 S HN 0.401 nan 8.310 nan 0.000 0.604 228 N N 2.449 121.198 118.700 0.082 0.000 2.353 228 N HA 0.325 5.065 4.740 -0.000 0.000 0.185 228 N C 0.140 175.766 175.510 0.193 0.000 1.098 228 N CA 0.584 53.696 53.050 0.102 0.000 0.872 228 N CB 0.263 38.774 38.487 0.040 0.000 0.970 228 N HN 0.968 nan 8.380 nan 0.000 0.467 229 E N -0.228 120.146 120.200 0.290 0.000 2.310 229 E HA 0.211 4.561 4.350 -0.000 0.000 0.264 229 E C -1.646 175.011 176.600 0.096 0.000 1.309 229 E CA -0.996 55.477 56.400 0.122 0.000 0.900 229 E CB 0.718 30.402 29.700 -0.027 0.000 1.496 229 E HN -0.029 nan 8.360 nan 0.000 0.433 230 F N -0.376 119.405 119.950 -0.281 0.000 2.693 230 F HA 0.818 5.345 4.527 -0.000 0.000 0.309 230 F C -1.478 174.164 175.800 -0.263 0.000 1.129 230 F CA -0.070 57.646 58.000 -0.473 0.000 0.948 230 F CB 1.822 40.270 39.000 -0.919 0.000 1.315 230 F HN 0.796 nan 8.300 nan 0.000 0.447 231 S N 1.165 116.839 115.700 -0.044 0.000 2.569 231 S HA 0.903 5.373 4.470 -0.000 0.000 0.280 231 S C -1.947 172.785 174.600 0.220 0.000 1.111 231 S CA -0.742 57.512 58.200 0.090 0.000 0.887 231 S CB 1.731 64.925 63.200 -0.010 0.000 1.095 231 S HN 0.978 nan 8.310 nan 0.000 0.476 232 V N 2.805 122.938 119.914 0.364 0.000 2.531 232 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 232 V C -0.280 175.990 176.094 0.292 0.000 1.034 232 V CA -0.637 61.885 62.300 0.370 0.000 0.865 232 V CB 1.028 33.110 31.823 0.433 0.000 0.995 232 V HN 1.033 nan 8.190 nan 0.000 0.424 233 I N 1.395 122.110 120.570 0.242 0.000 2.969 233 I HA 0.999 5.169 4.170 -0.000 0.000 0.307 233 I C 0.059 176.225 176.117 0.081 0.000 1.149 233 I CA -1.116 60.277 61.300 0.155 0.000 1.008 233 I CB 2.260 40.303 38.000 0.072 0.000 1.232 233 I HN 0.602 nan 8.210 nan 0.000 0.435 234 A N 2.254 125.037 122.820 -0.060 0.000 2.440 234 A HA 0.201 4.521 4.320 -0.000 0.000 0.251 234 A C -0.229 177.236 177.584 -0.199 0.000 1.089 234 A CA -0.102 51.712 52.037 -0.372 0.000 0.779 234 A CB 0.112 18.957 19.000 -0.258 0.000 1.022 234 A HN 0.786 nan 8.150 nan 0.000 0.492 235 D N 3.258 123.527 120.400 -0.217 0.000 2.346 235 D HA 0.159 4.799 4.640 -0.000 0.000 0.260 235 D C -1.184 175.071 176.300 -0.076 0.000 1.252 235 D CA -1.508 52.438 54.000 -0.091 0.000 0.895 235 D CB 1.079 41.844 40.800 -0.059 0.000 1.097 235 D HN 0.294 nan 8.370 nan 0.000 0.489 236 P HA -0.065 nan 4.420 nan 0.000 0.234 236 P C 0.697 177.978 177.300 -0.030 0.000 1.167 236 P CA 0.474 63.551 63.100 -0.038 0.000 0.763 236 P CB 0.359 32.043 31.700 -0.027 0.000 0.835 237 R N -0.471 120.012 120.500 -0.028 0.000 2.310 237 R HA 0.266 4.606 4.340 -0.000 0.000 0.202 237 R C 1.432 177.717 176.300 -0.025 0.000 0.933 237 R CA 0.478 56.563 56.100 -0.024 0.000 1.054 237 R CB -0.331 29.957 30.300 -0.020 0.000 0.985 237 R HN 0.194 nan 8.270 nan 0.000 0.489 238 G N 1.834 110.614 108.800 -0.033 0.000 2.553 238 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.242 238 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.242 238 G C -0.652 174.235 174.900 -0.022 0.000 1.277 238 G CA -0.132 44.950 45.100 -0.029 0.000 0.910 238 G HN 0.399 nan 8.290 nan 0.000 0.576 239 N N 1.092 119.784 118.700 -0.013 0.000 2.555 239 N HA 0.438 5.178 4.740 -0.000 0.000 0.244 239 N C 1.404 176.907 175.510 -0.011 0.000 1.114 239 N CA 0.895 53.941 53.050 -0.006 0.000 0.963 239 N CB 0.566 39.054 38.487 0.001 0.000 1.276 239 N HN 0.973 nan 8.380 nan 0.000 0.510 240 T N -0.016 114.529 114.554 -0.014 0.000 3.001 240 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 240 T C 1.555 176.242 174.700 -0.023 0.000 1.040 240 T CA 0.042 62.130 62.100 -0.020 0.000 0.985 240 T CB -0.092 68.760 68.868 -0.026 0.000 1.011 240 T HN 0.318 nan 8.240 nan 0.000 0.509 241 L N 0.548 121.761 121.223 -0.018 0.000 2.249 241 L HA 0.352 4.692 4.340 -0.000 0.000 0.207 241 L C 2.506 179.359 176.870 -0.028 0.000 1.090 241 L CA 1.018 55.843 54.840 -0.024 0.000 0.802 241 L CB -0.638 41.410 42.059 -0.017 0.000 0.947 241 L HN 0.612 nan 8.230 nan 0.000 0.453 242 G N 0.265 109.052 108.800 -0.021 0.000 3.757 242 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 242 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 242 G C 0.527 175.408 174.900 -0.032 0.000 1.411 242 G CA 0.287 45.372 45.100 -0.025 0.000 0.896 242 G HN 0.320 nan 8.290 nan 0.000 0.581 243 R N 0.041 120.514 120.500 -0.045 0.000 2.764 243 R HA 0.547 4.887 4.340 -0.000 0.000 0.250 243 R C -0.076 176.180 176.300 -0.073 0.000 1.122 243 R CA 0.710 56.771 56.100 -0.065 0.000 1.022 243 R CB 0.756 31.002 30.300 -0.091 0.000 1.266 243 R HN 2.278 nan 8.270 nan 0.000 0.454 244 G N 0.996 109.753 108.800 -0.071 0.000 2.315 244 G HA2 0.055 4.015 3.960 -0.000 0.000 0.296 244 G HA3 0.055 4.015 3.960 -0.000 0.000 0.296 244 G C -1.553 173.319 174.900 -0.046 0.000 1.289 244 G CA -0.474 44.581 45.100 -0.075 0.000 0.996 244 G HN 0.554 nan 8.290 nan 0.000 0.487 245 T N 0.243 114.768 114.554 -0.048 0.000 2.912 245 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 245 T C -0.730 173.968 174.700 -0.003 0.000 1.052 245 T CA -0.288 61.797 62.100 -0.025 0.000 0.996 245 T CB 2.006 70.846 68.868 -0.047 0.000 1.070 245 T HN 0.709 nan 8.240 nan 0.000 0.465 246 T N 3.504 118.076 114.554 0.030 0.000 2.792 246 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 246 T C -0.346 174.418 174.700 0.106 0.000 0.990 246 T CA -0.641 61.497 62.100 0.063 0.000 0.960 246 T CB 0.439 69.340 68.868 0.055 0.000 0.939 246 T HN 0.355 nan 8.240 nan 0.000 0.439 247 I N 3.838 124.482 120.570 0.123 0.000 2.312 247 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 247 I C 0.487 176.697 176.117 0.155 0.000 1.008 247 I CA -0.436 60.945 61.300 0.134 0.000 1.226 247 I CB 0.946 39.008 38.000 0.104 0.000 1.371 247 I HN 0.522 nan 8.210 nan 0.000 0.468 248 T N 7.688 122.339 114.554 0.162 0.000 2.779 248 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 248 T C 0.022 174.733 174.700 0.018 0.000 0.987 248 T CA -0.449 61.728 62.100 0.130 0.000 0.966 248 T CB 1.449 70.459 68.868 0.236 0.000 0.933 248 T HN 0.268 nan 8.240 nan 0.000 0.442 249 L N 3.229 124.407 121.223 -0.075 0.000 2.325 249 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 249 L C -0.373 176.433 176.870 -0.106 0.000 1.004 249 L CA -1.181 53.590 54.840 -0.114 0.000 0.823 249 L CB 1.802 43.754 42.059 -0.179 0.000 1.236 249 L HN 0.334 nan 8.230 nan 0.000 0.415 250 V N 5.158 125.033 119.914 -0.065 0.000 2.322 250 V HA 0.210 4.330 4.120 -0.000 0.000 0.258 250 V C 0.574 176.643 176.094 -0.042 0.000 1.074 250 V CA -0.360 61.919 62.300 -0.035 0.000 0.909 250 V CB 0.772 32.600 31.823 0.008 0.000 1.090 250 V HN 0.530 nan 8.190 nan 0.000 0.486 251 L N 4.938 126.132 121.223 -0.048 0.000 2.490 251 L HA 0.183 4.523 4.340 -0.000 0.000 0.274 251 L C 0.982 177.849 176.870 -0.005 0.000 1.201 251 L CA 0.111 54.926 54.840 -0.041 0.000 0.869 251 L CB 0.165 42.221 42.059 -0.005 0.000 1.123 251 L HN 0.546 nan 8.230 nan 0.000 0.484 252 K N 1.729 122.127 120.400 -0.002 0.000 2.234 252 K HA -0.041 4.279 4.320 -0.000 0.000 0.251 252 K C 1.183 177.803 176.600 0.033 0.000 1.011 252 K CA -0.030 56.271 56.287 0.022 0.000 0.889 252 K CB 0.526 33.043 32.500 0.029 0.000 1.011 252 K HN 0.677 nan 8.250 nan 0.000 0.505 253 E N 0.930 121.150 120.200 0.033 0.000 2.152 253 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 253 E C 1.007 177.630 176.600 0.038 0.000 0.983 253 E CA 1.316 57.736 56.400 0.032 0.000 0.818 253 E CB -0.066 29.650 29.700 0.026 0.000 0.758 253 E HN 0.674 nan 8.360 nan 0.000 0.467 254 E N 0.788 121.016 120.200 0.046 0.000 2.511 254 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 254 E C 1.228 177.872 176.600 0.073 0.000 1.066 254 E CA 0.594 57.026 56.400 0.053 0.000 0.871 254 E CB 0.297 30.033 29.700 0.060 0.000 0.863 254 E HN 0.325 nan 8.360 nan 0.000 0.520 255 A N 1.380 124.255 122.820 0.092 0.000 2.564 255 A HA 0.147 4.467 4.320 -0.000 0.000 0.279 255 A C 1.856 179.530 177.584 0.151 0.000 1.232 255 A CA 0.157 52.301 52.037 0.178 0.000 0.950 255 A CB -0.009 19.118 19.000 0.211 0.000 1.138 255 A HN 0.276 nan 8.150 nan 0.000 0.526 256 S N 0.395 116.132 115.700 0.062 0.000 2.440 256 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 256 S C 1.091 175.696 174.600 0.009 0.000 1.010 256 S CA 1.477 59.704 58.200 0.045 0.000 0.972 256 S CB -0.405 62.810 63.200 0.026 0.000 0.774 256 S HN 0.483 nan 8.310 nan 0.000 0.501 257 D N 1.253 121.595 120.400 -0.095 0.000 2.182 257 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 257 D C 1.077 177.250 176.300 -0.210 0.000 0.986 257 D CA 1.153 55.024 54.000 -0.215 0.000 0.847 257 D CB -0.509 40.053 40.800 -0.397 0.000 0.942 257 D HN 0.684 nan 8.370 nan 0.000 0.467 258 Y N 0.030 120.390 120.300 0.100 0.000 2.553 258 Y HA 0.100 4.650 4.550 -0.000 0.000 0.303 258 Y C 1.927 177.901 175.900 0.124 0.000 1.194 258 Y CA -0.017 58.170 58.100 0.144 0.000 1.305 258 Y CB -0.090 38.493 38.460 0.204 0.000 1.045 258 Y HN -0.055 nan 8.280 nan 0.000 0.514 259 L N -0.587 120.741 121.223 0.175 0.000 2.616 259 L HA 0.104 4.444 4.340 -0.000 0.000 0.229 259 L C 0.325 177.274 176.870 0.132 0.000 1.110 259 L CA 0.095 55.023 54.840 0.147 0.000 0.884 259 L CB 0.180 42.301 42.059 0.104 0.000 1.115 259 L HN -0.008 nan 8.230 nan 0.000 0.481 260 E N 1.116 121.378 120.200 0.104 0.000 2.194 260 E HA 0.124 4.474 4.350 -0.000 0.000 0.284 260 E C 1.003 177.665 176.600 0.103 0.000 1.035 260 E CA -0.128 56.324 56.400 0.086 0.000 0.836 260 E CB 1.914 31.637 29.700 0.038 0.000 1.070 260 E HN 0.168 nan 8.360 nan 0.000 0.401 261 L N 2.375 123.666 121.223 0.113 0.000 1.997 261 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 261 L C 2.016 178.925 176.870 0.066 0.000 1.074 261 L CA 1.979 56.883 54.840 0.106 0.000 0.763 261 L CB -0.393 41.713 42.059 0.079 0.000 0.890 261 L HN 0.554 nan 8.230 nan 0.000 0.434 262 D N -1.416 119.004 120.400 0.034 0.000 2.158 262 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 262 D C 1.800 178.112 176.300 0.019 0.000 0.995 262 D CA 2.152 56.159 54.000 0.013 0.000 0.846 262 D CB -0.744 40.055 40.800 -0.002 0.000 0.941 262 D HN 0.253 nan 8.370 nan 0.000 0.456 263 T N 0.722 115.295 114.554 0.031 0.000 2.770 263 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 263 T C 1.992 176.740 174.700 0.079 0.000 1.039 263 T CA 0.607 62.727 62.100 0.034 0.000 1.142 263 T CB -0.007 68.866 68.868 0.008 0.000 0.868 263 T HN 0.095 nan 8.240 nan 0.000 0.435 264 I N 1.552 122.196 120.570 0.124 0.000 2.226 264 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 264 I C 2.319 178.498 176.117 0.103 0.000 1.100 264 I CA 1.505 62.901 61.300 0.159 0.000 1.374 264 I CB -0.888 37.232 38.000 0.199 0.000 1.057 264 I HN 0.292 nan 8.210 nan 0.000 0.413 265 K N 0.597 121.045 120.400 0.080 0.000 2.063 265 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 265 K C 1.843 178.445 176.600 0.004 0.000 1.048 265 K CA 1.646 57.963 56.287 0.049 0.000 0.928 265 K CB -0.184 32.336 32.500 0.032 0.000 0.713 265 K HN 0.286 nan 8.250 nan 0.000 0.442 266 N N 0.884 119.577 118.700 -0.011 0.000 2.142 266 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 266 N C 1.758 177.202 175.510 -0.110 0.000 1.023 266 N CA 0.912 53.929 53.050 -0.055 0.000 0.852 266 N CB -0.175 38.284 38.487 -0.047 0.000 0.998 266 N HN 0.093 nan 8.380 nan 0.000 0.424 267 L N -0.225 120.949 121.223 -0.082 0.000 2.056 267 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 267 L C 1.984 178.744 176.870 -0.183 0.000 1.078 267 L CA 0.682 55.413 54.840 -0.181 0.000 0.749 267 L CB -0.347 41.716 42.059 0.007 0.000 0.901 267 L HN 0.015 nan 8.230 nan 0.000 0.433 268 V N 0.004 119.900 119.914 -0.030 0.000 2.427 268 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 268 V C 2.533 178.603 176.094 -0.040 0.000 1.051 268 V CA 1.694 64.004 62.300 0.016 0.000 1.048 268 V CB -0.487 31.370 31.823 0.057 0.000 0.666 268 V HN 0.418 nan 8.190 nan 0.000 0.456 269 K N 0.592 120.947 120.400 -0.075 0.000 2.032 269 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 269 K C 2.295 178.805 176.600 -0.150 0.000 1.048 269 K CA 2.136 58.364 56.287 -0.099 0.000 0.927 269 K CB -0.188 32.257 32.500 -0.092 0.000 0.712 269 K HN 0.414 nan 8.250 nan 0.000 0.441 270 K N -0.405 119.860 120.400 -0.225 0.000 2.057 270 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 270 K C 1.578 178.053 176.600 -0.208 0.000 1.050 270 K CA 1.524 57.636 56.287 -0.292 0.000 0.935 270 K CB -0.117 32.107 32.500 -0.461 0.000 0.715 270 K HN 0.316 nan 8.250 nan 0.000 0.439 271 Y N -0.159 120.101 120.300 -0.067 0.000 2.511 271 Y HA 0.077 4.627 4.550 -0.000 0.000 0.279 271 Y C 1.594 177.457 175.900 -0.061 0.000 1.157 271 Y CA -0.272 57.794 58.100 -0.057 0.000 1.300 271 Y CB 0.738 39.156 38.460 -0.069 0.000 1.052 271 Y HN 0.070 nan 8.280 nan 0.000 0.529 272 S N -0.518 115.203 115.700 0.035 0.000 2.540 272 S HA -0.072 4.397 4.470 -0.000 0.000 0.218 272 S C 1.710 176.243 174.600 -0.111 0.000 0.977 272 S CA -0.166 58.024 58.200 -0.017 0.000 0.918 272 S CB 0.159 63.340 63.200 -0.033 0.000 0.806 272 S HN 0.465 nan 8.310 nan 0.000 0.496 273 Q N 0.818 120.478 119.800 -0.233 0.000 2.112 273 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 273 Q C 0.058 175.712 176.000 -0.577 0.000 0.987 273 Q CA 1.699 57.201 55.803 -0.502 0.000 0.858 273 Q CB -0.092 28.154 28.738 -0.820 0.000 0.905 273 Q HN 0.518 nan 8.270 nan 0.000 0.420 274 F N 0.318 120.266 119.950 -0.002 0.000 2.837 274 F HA 0.340 4.867 4.527 -0.000 0.000 0.298 274 F C -0.408 175.378 175.800 -0.024 0.000 1.161 274 F CA -0.555 57.435 58.000 -0.017 0.000 1.353 274 F CB 0.600 39.596 39.000 -0.007 0.000 0.951 274 F HN -0.035 nan 8.300 nan 0.000 0.508 275 I N 1.101 121.711 120.570 0.066 0.000 2.321 275 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 275 I C 0.605 176.690 176.117 -0.053 0.000 0.998 275 I CA -0.230 61.101 61.300 0.052 0.000 1.227 275 I CB 1.107 39.155 38.000 0.080 0.000 1.368 275 I HN 0.116 nan 8.210 nan 0.000 0.466 276 N N 5.550 124.124 118.700 -0.210 0.000 2.421 276 N HA 0.085 4.825 4.740 -0.000 0.000 0.201 276 N C -0.656 174.436 175.510 -0.697 0.000 1.198 276 N CA 0.420 53.201 53.050 -0.450 0.000 0.838 276 N CB 0.020 38.178 38.487 -0.549 0.000 1.011 276 N HN 0.330 nan 8.380 nan 0.000 0.463 277 F N 0.893 120.819 119.950 -0.040 0.000 2.563 277 F HA 0.422 4.949 4.527 -0.000 0.000 0.316 277 F C -2.001 173.740 175.800 -0.098 0.000 1.076 277 F CA -2.716 55.253 58.000 -0.052 0.000 0.921 277 F CB 1.723 40.697 39.000 -0.044 0.000 1.209 277 F HN -0.187 nan 8.300 nan 0.000 0.462 278 P HA 0.224 nan 4.420 nan 0.000 0.271 278 P C -0.696 176.416 177.300 -0.313 0.000 1.216 278 P CA 0.291 63.272 63.100 -0.198 0.000 0.771 278 P CB 1.084 32.665 31.700 -0.199 0.000 0.864 279 I N 4.165 124.486 120.570 -0.415 0.000 2.389 279 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 279 I C -0.249 175.635 176.117 -0.388 0.000 0.999 279 I CA -0.879 60.250 61.300 -0.285 0.000 1.129 279 I CB 1.082 39.024 38.000 -0.097 0.000 1.288 279 I HN 0.291 nan 8.210 nan 0.000 0.444 280 Y N 4.738 125.064 120.300 0.042 0.000 2.487 280 Y HA 0.628 5.178 4.550 -0.000 0.000 0.337 280 Y C -0.009 176.094 175.900 0.337 0.000 1.076 280 Y CA -1.045 57.157 58.100 0.169 0.000 1.115 280 Y CB 1.973 40.521 38.460 0.147 0.000 1.235 280 Y HN 0.141 nan 8.280 nan 0.000 0.468 281 V N 1.767 122.049 119.914 0.613 0.000 2.483 281 V HA 0.104 4.224 4.120 -0.000 0.000 0.297 281 V C -0.844 175.626 176.094 0.626 0.000 1.027 281 V CA -1.241 61.403 62.300 0.573 0.000 0.855 281 V CB 1.627 33.642 31.823 0.319 0.000 0.995 281 V HN 0.842 nan 8.190 nan 0.000 0.424 282 W N 5.499 127.027 121.300 0.379 0.000 2.591 282 W HA 0.306 4.966 4.660 -0.000 0.000 0.330 282 W C -0.274 176.339 176.519 0.157 0.000 1.435 282 W CA 0.445 57.744 57.345 -0.076 0.000 1.350 282 W CB 0.839 30.077 29.460 -0.369 0.000 1.434 282 W HN 0.662 nan 8.180 nan 0.000 0.553 283 S N 3.105 118.619 115.700 -0.310 0.000 2.745 283 S HA 0.524 4.994 4.470 -0.000 0.000 0.306 283 S C -0.415 173.593 174.600 -0.987 0.000 1.137 283 S CA -0.877 57.077 58.200 -0.410 0.000 0.900 283 S CB 1.722 64.774 63.200 -0.247 0.000 1.176 283 S HN 0.426 nan 8.310 nan 0.000 0.520 284 S N -0.655 114.316 115.700 -1.215 0.000 2.501 284 S HA 0.918 5.388 4.470 -0.000 0.000 0.301 284 S C -0.314 173.861 174.600 -0.707 0.000 1.096 284 S CA -0.704 56.630 58.200 -1.443 0.000 1.063 284 S CB 1.151 63.350 63.200 -1.668 0.000 1.042 284 S HN 1.079 nan 8.310 nan 0.000 0.494 330 V N 2.181 122.006 119.914 -0.149 0.000 2.459 330 V HA 0.620 4.740 4.120 -0.000 0.000 0.295 330 V C -0.717 175.193 176.094 -0.307 0.000 1.029 330 V CA -0.835 61.397 62.300 -0.113 0.000 0.874 330 V CB 1.566 33.328 31.823 -0.102 0.000 0.985 330 V HN 0.732 nan 8.190 nan 0.000 0.438 331 W N 2.994 124.114 121.300 -0.301 0.000 2.469 331 W HA 0.687 5.347 4.660 -0.000 0.000 0.320 331 W C 0.030 175.948 176.519 -1.001 0.000 1.086 331 W CA 0.100 57.054 57.345 -0.651 0.000 1.211 331 W CB 1.385 30.519 29.460 -0.544 0.000 1.298 331 W HN 0.637 nan 8.180 nan 0.000 0.525 332 D N 0.499 120.188 120.400 -1.186 0.000 2.692 332 D HA 0.283 4.923 4.640 -0.000 0.000 0.290 332 D C -1.836 173.992 176.300 -0.786 0.000 1.281 332 D CA -0.907 52.469 54.000 -1.040 0.000 0.804 332 D CB 0.737 41.320 40.800 -0.362 0.000 1.331 332 D HN 0.259 nan 8.370 nan 0.000 0.432 333 W N 1.405 122.658 121.300 -0.077 0.000 2.304 333 W HA 0.322 4.982 4.660 -0.000 0.000 0.313 333 W C 0.527 177.102 176.519 0.093 0.000 1.323 333 W CA -0.253 57.160 57.345 0.114 0.000 1.223 333 W CB 0.626 30.084 29.460 -0.003 0.000 1.237 333 W HN 0.154 nan 8.180 nan 0.000 0.535 334 E N 3.675 124.140 120.200 0.443 0.000 2.145 334 E HA 0.197 4.547 4.350 -0.000 0.000 0.270 334 E C -1.085 175.754 176.600 0.397 0.000 0.906 334 E CA -1.192 55.389 56.400 0.302 0.000 0.761 334 E CB 1.105 30.879 29.700 0.124 0.000 1.116 334 E HN 0.342 nan 8.360 nan 0.000 0.408 335 L N 5.307 126.738 121.223 0.347 0.000 2.462 335 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 335 L C 0.471 177.339 176.870 -0.004 0.000 1.166 335 L CA 0.605 55.499 54.840 0.090 0.000 0.880 335 L CB 0.581 42.687 42.059 0.078 0.000 1.142 335 L HN 0.789 nan 8.230 nan 0.000 0.473 336 M N 3.539 123.087 119.600 -0.087 0.000 2.382 336 M HA 0.208 4.688 4.480 -0.000 0.000 0.247 336 M C -0.120 176.123 176.300 -0.095 0.000 1.104 336 M CA 0.228 55.493 55.300 -0.058 0.000 1.030 336 M CB -1.036 31.548 32.600 -0.026 0.000 1.424 336 M HN 0.826 nan 8.290 nan 0.000 0.486 337 N N 0.000 118.620 118.700 -0.133 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 337 N CB 0.000 38.407 38.487 -0.133 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667