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 1px2_1_A DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEVLRNG VKVVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SVNSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLIDQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATAEPFIDAK DATA SEQUENCE YDVRVQKIGQ NYKAYMRTXX XXXWKXXXXX XXLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMTQA 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.595 177.584 0.019 0.000 1.274 112 A CA 0.000 52.047 52.037 0.017 0.000 0.836 112 A CB 0.000 19.009 19.000 0.015 0.000 0.831 113 A N 2.266 125.095 122.820 0.015 0.000 2.466 113 A HA 0.576 4.894 4.320 -0.005 0.000 0.238 113 A C 0.339 177.930 177.584 0.011 0.000 1.074 113 A CA 0.046 52.090 52.037 0.013 0.000 0.774 113 A CB 0.100 19.105 19.000 0.009 0.000 1.015 113 A HN 0.718 nan 8.150 nan 0.000 0.498 114 R N 0.841 121.344 120.500 0.005 0.000 2.312 114 R HA 0.417 4.754 4.340 -0.005 0.000 0.311 114 R C -0.937 175.357 176.300 -0.010 0.000 1.004 114 R CA -0.551 55.552 56.100 0.006 0.000 0.902 114 R CB 1.107 31.405 30.300 -0.003 0.000 1.073 114 R HN 0.431 nan 8.270 nan 0.000 0.457 115 V N 4.791 124.708 119.914 0.006 0.000 2.432 115 V HA 0.248 4.365 4.120 -0.005 0.000 0.275 115 V C -0.049 176.036 176.094 -0.015 0.000 1.043 115 V CA -0.749 61.545 62.300 -0.009 0.000 0.925 115 V CB 1.312 33.141 31.823 0.010 0.000 0.985 115 V HN 0.468 nan 8.190 nan 0.000 0.466 116 L N 6.669 127.840 121.223 -0.086 0.000 2.325 116 L HA 0.651 4.989 4.340 -0.005 0.000 0.281 116 L C -0.840 175.951 176.870 -0.131 0.000 1.004 116 L CA -0.396 54.370 54.840 -0.124 0.000 0.823 116 L CB 1.487 43.343 42.059 -0.337 0.000 1.236 116 L HN 0.619 nan 8.230 nan 0.000 0.415 117 L N 6.636 127.808 121.223 -0.086 0.000 2.264 117 L HA 0.624 4.961 4.340 -0.005 0.000 0.289 117 L C -1.065 175.703 176.870 -0.170 0.000 1.044 117 L CA -0.063 54.713 54.840 -0.106 0.000 0.807 117 L CB 1.463 43.480 42.059 -0.071 0.000 1.192 117 L HN 0.429 nan 8.230 nan 0.000 0.425 118 V N 7.040 126.830 119.914 -0.206 0.000 2.370 118 V HA 0.410 4.527 4.120 -0.005 0.000 0.283 118 V C 0.241 176.170 176.094 -0.276 0.000 1.023 118 V CA -0.425 61.693 62.300 -0.304 0.000 0.857 118 V CB 1.446 33.029 31.823 -0.399 0.000 0.985 118 V HN 0.606 nan 8.190 nan 0.000 0.443 119 I N 4.926 125.289 120.570 -0.345 0.000 2.307 119 I HA 0.528 4.695 4.170 -0.005 0.000 0.287 119 I C -0.499 175.411 176.117 -0.346 0.000 1.054 119 I CA 0.273 61.320 61.300 -0.423 0.000 1.218 119 I CB 0.891 38.465 38.000 -0.710 0.000 1.398 119 I HN 0.627 nan 8.210 nan 0.000 0.475 120 D N 4.524 124.789 120.400 -0.224 0.000 2.694 120 D HA 0.225 4.862 4.640 -0.005 0.000 0.260 120 D C -0.728 175.515 176.300 -0.096 0.000 1.250 120 D CA -0.524 53.410 54.000 -0.110 0.000 0.763 120 D CB 1.635 42.454 40.800 0.032 0.000 1.311 120 D HN 0.363 nan 8.370 nan 0.000 0.420 121 E N 0.831 120.958 120.200 -0.121 0.000 2.425 121 E HA 0.157 4.504 4.350 -0.005 0.000 0.258 121 E C -1.379 175.016 176.600 -0.341 0.000 1.151 121 E CA -1.116 55.104 56.400 -0.300 0.000 0.958 121 E CB 0.646 30.021 29.700 -0.541 0.000 0.968 121 E HN 0.276 nan 8.360 nan 0.000 0.451 122 P HA -0.190 nan 4.420 nan 0.000 0.221 122 P C 0.674 177.894 177.300 -0.132 0.000 1.150 122 P CA 1.339 64.323 63.100 -0.194 0.000 0.800 122 P CB 0.075 31.717 31.700 -0.097 0.000 0.787 123 H N 0.378 119.463 119.070 0.026 0.000 2.368 123 H HA -0.093 4.460 4.556 -0.005 0.000 0.292 123 H C 0.411 175.722 175.328 -0.028 0.000 1.117 123 H CA 1.169 57.218 56.048 0.002 0.000 1.231 123 H CB -2.102 27.659 29.762 -0.002 0.000 1.359 123 H HN 0.155 nan 8.280 nan 0.000 0.490 124 T N 1.912 116.473 114.554 0.011 0.000 2.767 124 T HA 0.156 4.503 4.350 -0.005 0.000 0.288 124 T C -0.085 174.527 174.700 -0.147 0.000 0.963 124 T CA -0.614 61.383 62.100 -0.172 0.000 1.019 124 T CB 1.486 70.087 68.868 -0.445 0.000 0.923 124 T HN 0.140 nan 8.240 nan 0.000 0.468 125 D N 2.241 122.596 120.400 -0.074 0.000 2.522 125 D HA 0.224 4.861 4.640 -0.005 0.000 0.218 125 D C 0.274 176.662 176.300 0.146 0.000 1.149 125 D CA -0.611 53.422 54.000 0.057 0.000 0.981 125 D CB 0.080 40.920 40.800 0.067 0.000 1.041 125 D HN 0.593 nan 8.370 nan 0.000 0.518 126 W N 2.623 124.047 121.300 0.207 0.000 2.421 126 W HA -0.093 4.564 4.660 -0.005 0.000 0.270 126 W C 2.272 179.025 176.519 0.389 0.000 1.233 126 W CA 0.606 58.136 57.345 0.308 0.000 1.226 126 W CB -0.041 29.570 29.460 0.252 0.000 1.121 126 W HN 0.482 nan 8.180 nan 0.000 0.579 127 A N 0.624 123.691 122.820 0.412 0.000 1.902 127 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 127 A C 2.033 179.766 177.584 0.249 0.000 1.181 127 A CA 1.888 54.100 52.037 0.291 0.000 0.623 127 A CB -0.784 18.316 19.000 0.166 0.000 0.818 127 A HN 0.331 nan 8.150 nan 0.000 0.443 128 K N -1.555 118.951 120.400 0.176 0.000 2.057 128 K HA -0.189 4.129 4.320 -0.005 0.000 0.207 128 K C 1.762 178.356 176.600 -0.009 0.000 1.049 128 K CA 1.771 58.079 56.287 0.035 0.000 0.931 128 K CB -0.377 32.081 32.500 -0.071 0.000 0.714 128 K HN 0.516 nan 8.250 nan 0.000 0.440 129 Y N -0.612 119.702 120.300 0.024 0.000 2.293 129 Y HA -0.097 4.450 4.550 -0.005 0.000 0.291 129 Y C 1.689 177.540 175.900 -0.082 0.000 1.137 129 Y CA 1.053 59.114 58.100 -0.066 0.000 1.202 129 Y CB 0.033 38.395 38.460 -0.163 0.000 0.990 129 Y HN 0.026 nan 8.280 nan 0.000 0.537 130 F N 0.060 120.155 119.950 0.240 0.000 2.754 130 F HA 0.107 4.630 4.527 -0.006 0.000 0.297 130 F C 1.204 177.054 175.800 0.084 0.000 1.122 130 F CA -0.013 58.081 58.000 0.158 0.000 1.400 130 F CB -0.061 39.032 39.000 0.155 0.000 1.117 130 F HN -0.305 nan 8.300 nan 0.000 0.587 131 K N 0.274 120.798 120.400 0.206 0.000 2.511 131 K HA 0.168 4.486 4.320 -0.005 0.000 0.280 131 K C 1.322 177.967 176.600 0.076 0.000 1.008 131 K CA 1.114 57.469 56.287 0.113 0.000 1.050 131 K CB 0.013 32.545 32.500 0.054 0.000 0.889 131 K HN 0.410 nan 8.250 nan 0.000 0.484 132 G N 3.042 111.883 108.800 0.069 0.000 2.267 132 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.257 132 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.257 132 G C -0.283 174.651 174.900 0.057 0.000 0.998 132 G CA 0.072 45.200 45.100 0.048 0.000 0.620 132 G HN 0.540 nan 8.290 nan 0.000 0.529 133 K N 1.313 121.767 120.400 0.089 0.000 2.401 133 K HA 0.506 4.823 4.320 -0.005 0.000 0.278 133 K C 0.429 177.077 176.600 0.081 0.000 1.018 133 K CA 0.424 56.766 56.287 0.092 0.000 0.981 133 K CB 0.995 33.588 32.500 0.156 0.000 0.933 133 K HN 0.512 nan 8.250 nan 0.000 0.477 134 K N 2.121 122.552 120.400 0.052 0.000 2.469 134 K HA 0.473 4.790 4.320 -0.005 0.000 0.254 134 K C -0.266 176.341 176.600 0.011 0.000 0.939 134 K CA -0.733 55.576 56.287 0.037 0.000 0.812 134 K CB 1.898 34.422 32.500 0.039 0.000 1.301 134 K HN 0.374 nan 8.250 nan 0.000 0.433 135 I N 3.736 124.300 120.570 -0.010 0.000 2.312 135 I HA 0.096 4.263 4.170 -0.005 0.000 0.291 135 I C 0.070 176.178 176.117 -0.015 0.000 1.031 135 I CA -0.120 61.126 61.300 -0.090 0.000 1.293 135 I CB 0.258 38.183 38.000 -0.124 0.000 1.403 135 I HN 0.716 nan 8.210 nan 0.000 0.484 136 H N 4.441 123.516 119.070 0.009 0.000 2.936 136 H HA -0.166 4.393 4.556 0.004 0.000 0.276 136 H C 1.460 176.795 175.328 0.011 0.000 1.216 136 H CA 0.757 56.810 56.048 0.009 0.000 1.132 136 H CB -1.534 28.233 29.762 0.009 0.000 1.303 136 H HN 1.074 nan 8.280 nan 0.000 0.370 137 G N 0.006 108.868 108.800 0.104 0.000 2.205 137 G HA2 -0.424 3.534 3.960 -0.005 0.000 0.269 137 G HA3 -0.424 3.534 3.960 -0.005 0.000 0.269 137 G C 1.123 176.060 174.900 0.063 0.000 0.977 137 G CA 1.821 46.962 45.100 0.069 0.000 0.652 137 G HN 0.725 nan 8.290 nan 0.000 0.539 138 E N -0.862 119.386 120.200 0.080 0.000 2.354 138 E HA 0.273 4.621 4.350 -0.005 0.000 0.203 138 E C 1.151 177.783 176.600 0.054 0.000 0.841 138 E CA -0.377 56.060 56.400 0.061 0.000 1.046 138 E CB 0.149 29.885 29.700 0.061 0.000 1.040 138 E HN 0.463 nan 8.360 nan 0.000 0.504 139 I N 3.657 124.265 120.570 0.064 0.000 2.471 139 I HA 0.122 4.289 4.170 -0.005 0.000 0.286 139 I C 0.006 176.141 176.117 0.031 0.000 1.079 139 I CA -0.462 60.865 61.300 0.045 0.000 1.398 139 I CB 0.495 38.524 38.000 0.048 0.000 1.403 139 I HN 0.058 nan 8.210 nan 0.000 0.530 140 D N 6.738 127.155 120.400 0.027 0.000 2.354 140 D HA 0.464 5.101 4.640 -0.005 0.000 0.247 140 D C -0.121 176.189 176.300 0.016 0.000 1.138 140 D CA 0.010 54.026 54.000 0.027 0.000 0.958 140 D CB 2.019 42.834 40.800 0.027 0.000 1.144 140 D HN 0.299 nan 8.370 nan 0.000 0.458 141 I N 1.120 121.703 120.570 0.022 0.000 2.418 141 I HA 0.115 4.282 4.170 -0.005 0.000 0.287 141 I C -0.137 175.972 176.117 -0.012 0.000 1.008 141 I CA -0.937 60.357 61.300 -0.010 0.000 1.104 141 I CB 1.674 39.667 38.000 -0.011 0.000 1.264 141 I HN -0.035 nan 8.210 nan 0.000 0.438 142 K N 6.326 126.706 120.400 -0.032 0.000 2.211 142 K HA 0.473 4.790 4.320 -0.005 0.000 0.275 142 K C -1.266 175.298 176.600 -0.060 0.000 1.024 142 K CA -0.367 55.906 56.287 -0.023 0.000 0.887 142 K CB 1.264 33.756 32.500 -0.012 0.000 1.084 142 K HN 0.343 nan 8.250 nan 0.000 0.463 143 V N 5.283 125.173 119.914 -0.041 0.000 2.350 143 V HA 0.351 4.468 4.120 -0.005 0.000 0.276 143 V C -0.274 175.808 176.094 -0.020 0.000 1.028 143 V CA -0.714 61.548 62.300 -0.064 0.000 0.860 143 V CB 1.220 33.037 31.823 -0.010 0.000 0.990 143 V HN 0.739 nan 8.190 nan 0.000 0.453 144 E N 4.103 124.277 120.200 -0.043 0.000 2.195 144 E HA 0.531 4.878 4.350 -0.005 0.000 0.271 144 E C -0.807 175.774 176.600 -0.033 0.000 0.923 144 E CA -0.502 55.883 56.400 -0.024 0.000 0.790 144 E CB 2.828 32.511 29.700 -0.028 0.000 1.155 144 E HN 0.691 nan 8.360 nan 0.000 0.402 145 Q N 0.833 120.625 119.800 -0.013 0.000 2.331 145 Q HA 0.681 5.018 4.340 -0.005 0.000 0.272 145 Q C -1.904 174.073 176.000 -0.038 0.000 1.062 145 Q CA -0.600 55.191 55.803 -0.020 0.000 0.806 145 Q CB 2.030 30.802 28.738 0.058 0.000 1.312 145 Q HN 0.631 nan 8.270 nan 0.000 0.431 146 A N 3.001 125.770 122.820 -0.084 0.000 2.601 146 A HA 0.523 4.840 4.320 -0.005 0.000 0.291 146 A C -1.575 175.913 177.584 -0.159 0.000 1.075 146 A CA -0.790 51.191 52.037 -0.093 0.000 0.671 146 A CB 1.551 20.507 19.000 -0.074 0.000 1.277 146 A HN 0.742 nan 8.150 nan 0.000 0.417 147 E N -0.011 120.109 120.200 -0.134 0.000 2.283 147 E HA 0.406 4.754 4.350 -0.005 0.000 0.267 147 E C -0.109 176.374 176.600 -0.195 0.000 1.045 147 E CA -0.691 55.605 56.400 -0.173 0.000 0.884 147 E CB 0.624 30.272 29.700 -0.086 0.000 1.106 147 E HN 0.500 nan 8.360 nan 0.000 0.408 148 F N 1.350 121.098 119.950 -0.338 0.000 2.115 148 F HA -0.265 4.260 4.527 -0.005 0.000 0.300 148 F C 2.681 178.178 175.800 -0.504 0.000 1.092 148 F CA 1.934 59.568 58.000 -0.610 0.000 1.245 148 F CB -0.669 37.516 39.000 -1.359 0.000 0.995 148 F HN 0.448 nan 8.300 nan 0.000 0.481 149 S N -1.108 114.514 115.700 -0.130 0.000 2.440 149 S HA -0.168 4.299 4.470 -0.005 0.000 0.238 149 S C 1.288 175.949 174.600 0.101 0.000 1.010 149 S CA 1.511 59.786 58.200 0.125 0.000 0.972 149 S CB -0.434 62.867 63.200 0.168 0.000 0.774 149 S HN 0.374 nan 8.310 nan 0.000 0.501 150 D N 0.862 121.284 120.400 0.038 0.000 2.349 150 D HA 0.350 4.987 4.640 -0.005 0.000 0.214 150 D C 0.076 176.398 176.300 0.038 0.000 1.063 150 D CA 0.124 54.145 54.000 0.035 0.000 0.847 150 D CB 0.263 41.067 40.800 0.006 0.000 0.933 150 D HN 0.419 nan 8.370 nan 0.000 0.513 151 L N 0.180 121.438 121.223 0.058 0.000 2.333 151 L HA 0.462 4.799 4.340 -0.005 0.000 0.269 151 L C 0.165 177.099 176.870 0.107 0.000 1.010 151 L CA -0.695 54.187 54.840 0.070 0.000 0.818 151 L CB 1.873 43.968 42.059 0.059 0.000 1.306 151 L HN -0.220 nan 8.230 nan 0.000 0.430 152 N N 0.939 119.690 118.700 0.085 0.000 2.934 152 N HA 0.802 5.539 4.740 -0.005 0.000 0.253 152 N C -1.852 173.698 175.510 0.067 0.000 1.466 152 N CA -0.343 52.754 53.050 0.079 0.000 0.858 152 N CB 2.505 41.028 38.487 0.060 0.000 1.459 152 N HN 0.495 nan 8.380 nan 0.000 0.532 153 L N -2.575 118.677 121.223 0.049 0.000 2.999 153 L HA 0.794 5.131 4.340 -0.005 0.000 0.274 153 L C -1.734 175.138 176.870 0.004 0.000 1.044 153 L CA -0.779 54.091 54.840 0.050 0.000 0.943 153 L CB 1.191 43.296 42.059 0.077 0.000 1.522 153 L HN 0.134 nan 8.230 nan 0.000 0.400 154 V N -0.019 119.896 119.914 0.003 0.000 2.733 154 V HA 0.969 5.086 4.120 -0.005 0.000 0.306 154 V C -0.403 175.628 176.094 -0.105 0.000 1.084 154 V CA 0.082 62.322 62.300 -0.101 0.000 0.905 154 V CB 1.486 33.253 31.823 -0.094 0.000 1.010 154 V HN 1.280 nan 8.190 nan 0.000 0.424 155 A N 3.297 125.959 122.820 -0.263 0.000 2.414 155 A HA 0.899 5.216 4.320 -0.005 0.000 0.306 155 A C -1.055 176.375 177.584 -0.256 0.000 1.054 155 A CA -0.576 51.389 52.037 -0.121 0.000 0.724 155 A CB 1.366 20.363 19.000 -0.005 0.000 1.267 155 A HN 0.886 nan 8.150 nan 0.000 0.418 156 H N 1.298 120.516 119.070 0.247 0.000 2.524 156 H HA 0.509 5.062 4.556 -0.005 0.000 0.353 156 H C 1.106 176.610 175.328 0.295 0.000 1.136 156 H CA 0.066 56.263 56.048 0.249 0.000 1.193 156 H CB 2.197 32.051 29.762 0.153 0.000 1.558 156 H HN 0.790 nan 8.280 nan 0.000 0.515 157 A N 2.891 125.939 122.820 0.381 0.000 2.019 157 A HA -0.245 4.072 4.320 -0.005 0.000 0.219 157 A C 1.746 179.390 177.584 0.101 0.000 1.164 157 A CA 1.736 53.855 52.037 0.136 0.000 0.644 157 A CB -0.636 18.408 19.000 0.073 0.000 0.805 157 A HN 0.807 nan 8.150 nan 0.000 0.449 158 N N -1.366 117.423 118.700 0.150 0.000 2.521 158 N HA 0.258 4.995 4.740 -0.005 0.000 0.188 158 N C 1.016 176.592 175.510 0.109 0.000 1.146 158 N CA 1.479 54.587 53.050 0.096 0.000 0.893 158 N CB -0.143 38.383 38.487 0.066 0.000 0.975 158 N HN 0.695 nan 8.380 nan 0.000 0.451 159 G N -1.942 106.956 108.800 0.163 0.000 2.284 159 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.216 159 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.216 159 G C 0.414 175.509 174.900 0.324 0.000 1.009 159 G CA -0.190 45.022 45.100 0.188 0.000 0.625 159 G HN 0.754 nan 8.290 nan 0.000 0.501 160 G N 0.556 109.529 108.800 0.288 0.000 2.491 160 G HA2 0.698 4.655 3.960 -0.005 0.000 0.242 160 G HA3 0.698 4.655 3.960 -0.005 0.000 0.242 160 G C -0.246 174.984 174.900 0.550 0.000 1.266 160 G CA 0.673 45.956 45.100 0.305 0.000 0.844 160 G HN 1.727 nan 8.290 nan 0.000 0.571 161 F N -1.123 118.944 119.950 0.195 0.000 2.842 161 F HA 0.743 5.267 4.527 -0.006 0.000 0.319 161 F C -0.855 174.994 175.800 0.083 0.000 1.159 161 F CA -1.357 56.723 58.000 0.132 0.000 0.902 161 F CB 1.435 40.480 39.000 0.076 0.000 1.311 161 F HN 0.700 nan 8.300 nan 0.000 0.453 162 S N 1.131 116.885 115.700 0.090 0.000 2.603 162 S HA 0.693 5.160 4.470 -0.005 0.000 0.274 162 S C -2.180 172.498 174.600 0.129 0.000 1.168 162 S CA -0.524 57.653 58.200 -0.038 0.000 0.963 162 S CB 1.507 64.688 63.200 -0.032 0.000 1.078 162 S HN 0.890 nan 8.310 nan 0.000 0.477 163 V N 4.979 124.969 119.914 0.127 0.000 2.350 163 V HA 0.437 4.555 4.120 -0.005 0.000 0.276 163 V C -0.692 175.436 176.094 0.058 0.000 1.028 163 V CA -0.624 61.752 62.300 0.126 0.000 0.860 163 V CB 1.430 33.341 31.823 0.146 0.000 0.990 163 V HN 0.823 nan 8.190 nan 0.000 0.453 164 D N 5.492 125.922 120.400 0.049 0.000 2.274 164 D HA 0.342 4.979 4.640 -0.005 0.000 0.239 164 D C -0.210 176.107 176.300 0.028 0.000 1.104 164 D CA -0.094 53.924 54.000 0.031 0.000 0.840 164 D CB 1.991 42.809 40.800 0.029 0.000 1.100 164 D HN 0.425 nan 8.370 nan 0.000 0.477 165 M N 2.103 121.713 119.600 0.017 0.000 2.129 165 M HA 0.165 4.643 4.480 -0.005 0.000 0.348 165 M C -0.189 176.119 176.300 0.013 0.000 1.116 165 M CA -0.609 54.698 55.300 0.011 0.000 1.022 165 M CB 1.323 33.923 32.600 0.000 0.000 1.599 165 M HN 0.218 nan 8.290 nan 0.000 0.449 166 E N 3.897 124.108 120.200 0.018 0.000 2.289 166 E HA 0.485 4.832 4.350 -0.005 0.000 0.278 166 E C -1.679 174.930 176.600 0.015 0.000 1.032 166 E CA -0.502 55.909 56.400 0.020 0.000 0.854 166 E CB 1.080 30.797 29.700 0.028 0.000 1.046 166 E HN 0.601 nan 8.360 nan 0.000 0.409 167 V N 4.015 123.938 119.914 0.014 0.000 3.160 167 V HA 0.339 4.456 4.120 -0.005 0.000 0.310 167 V C -1.055 175.047 176.094 0.013 0.000 1.181 167 V CA -1.050 61.257 62.300 0.012 0.000 1.047 167 V CB 1.938 33.767 31.823 0.009 0.000 1.068 167 V HN 0.600 nan 8.190 nan 0.000 0.441 168 L N 3.127 124.358 121.223 0.013 0.000 2.272 168 L HA 0.654 4.991 4.340 -0.005 0.000 0.289 168 L C -0.252 176.625 176.870 0.011 0.000 1.032 168 L CA 0.142 54.990 54.840 0.013 0.000 0.810 168 L CB 0.810 42.877 42.059 0.015 0.000 1.205 168 L HN 0.476 nan 8.230 nan 0.000 0.422 169 R N 4.370 124.876 120.500 0.011 0.000 2.502 169 R HA 0.352 4.689 4.340 -0.005 0.000 0.300 169 R C -0.526 175.780 176.300 0.009 0.000 0.984 169 R CA -0.598 55.508 56.100 0.009 0.000 0.882 169 R CB 1.373 31.678 30.300 0.008 0.000 1.180 169 R HN 0.731 nan 8.270 nan 0.000 0.444 170 N N 1.629 120.334 118.700 0.008 0.000 2.714 170 N HA -0.225 4.512 4.740 -0.005 0.000 0.252 170 N C 0.646 176.161 175.510 0.008 0.000 1.014 170 N CA 1.383 54.438 53.050 0.008 0.000 0.735 170 N CB -0.921 37.570 38.487 0.007 0.000 0.924 170 N HN 1.073 nan 8.380 nan 0.000 0.540 171 G N -2.307 106.499 108.800 0.010 0.000 2.187 171 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.261 171 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.261 171 G C 0.041 174.947 174.900 0.011 0.000 1.000 171 G CA 0.635 45.741 45.100 0.010 0.000 0.718 171 G HN 0.521 nan 8.290 nan 0.000 0.519 172 V N -0.380 119.540 119.914 0.010 0.000 2.680 172 V HA 0.436 4.553 4.120 -0.005 0.000 0.309 172 V C 0.417 176.518 176.094 0.012 0.000 1.052 172 V CA -1.211 61.095 62.300 0.011 0.000 0.908 172 V CB 2.033 33.861 31.823 0.009 0.000 1.001 172 V HN 0.250 nan 8.190 nan 0.000 0.431 173 K N 3.234 123.642 120.400 0.013 0.000 2.338 173 K HA 0.462 4.780 4.320 -0.005 0.000 0.290 173 K C -0.386 176.223 176.600 0.014 0.000 1.069 173 K CA -0.049 56.246 56.287 0.015 0.000 0.941 173 K CB 0.954 33.464 32.500 0.017 0.000 1.023 173 K HN 0.610 nan 8.250 nan 0.000 0.477 174 V N -0.108 119.814 119.914 0.013 0.000 3.113 174 V HA 0.636 4.754 4.120 -0.005 0.000 0.316 174 V C -0.429 175.672 176.094 0.012 0.000 1.125 174 V CA -0.983 61.324 62.300 0.011 0.000 1.026 174 V CB 2.064 33.892 31.823 0.009 0.000 1.080 174 V HN 0.265 nan 8.190 nan 0.000 0.444 175 V N 2.076 121.996 119.914 0.010 0.000 2.495 175 V HA 0.610 4.727 4.120 -0.005 0.000 0.298 175 V C -0.071 176.027 176.094 0.006 0.000 1.031 175 V CA -0.633 61.673 62.300 0.010 0.000 0.871 175 V CB 1.727 33.557 31.823 0.013 0.000 0.988 175 V HN 0.947 nan 8.190 nan 0.000 0.432 176 R N 2.284 122.787 120.500 0.005 0.000 2.338 176 R HA 0.531 4.868 4.340 -0.005 0.000 0.317 176 R C -0.247 176.052 176.300 -0.002 0.000 0.968 176 R CA -0.297 55.803 56.100 -0.000 0.000 0.849 176 R CB 1.873 32.172 30.300 -0.000 0.000 1.128 176 R HN 0.699 nan 8.270 nan 0.000 0.448 177 S N 4.828 120.522 115.700 -0.010 0.000 2.475 177 S HA 0.485 4.952 4.470 -0.005 0.000 0.281 177 S C -0.287 174.293 174.600 -0.033 0.000 1.198 177 S CA -0.666 57.523 58.200 -0.019 0.000 1.063 177 S CB 0.242 63.425 63.200 -0.029 0.000 0.972 177 S HN 0.429 nan 8.310 nan 0.000 0.486 178 L N 3.909 125.114 121.223 -0.029 0.000 2.333 178 L HA 0.651 4.988 4.340 -0.005 0.000 0.263 178 L C -0.225 176.605 176.870 -0.065 0.000 1.014 178 L CA -0.910 53.910 54.840 -0.033 0.000 0.820 178 L CB 1.941 44.000 42.059 0.000 0.000 1.352 178 L HN 0.508 nan 8.230 nan 0.000 0.421 179 K N 1.619 121.968 120.400 -0.084 0.000 2.679 179 K HA 0.376 4.693 4.320 -0.005 0.000 0.188 179 K C -2.574 174.102 176.600 0.126 0.000 1.055 179 K CA -1.606 54.589 56.287 -0.154 0.000 1.006 179 K CB 1.047 33.320 32.500 -0.377 0.000 1.317 179 K HN 0.241 nan 8.250 nan 0.000 0.584 180 P HA -0.040 nan 4.420 nan 0.000 0.266 180 P C -0.091 177.332 177.300 0.205 0.000 1.195 180 P CA 0.117 63.318 63.100 0.167 0.000 0.768 180 P CB 0.733 32.505 31.700 0.119 0.000 0.838 181 D N 0.696 121.182 120.400 0.144 0.000 2.366 181 D HA 0.143 4.780 4.640 -0.005 0.000 0.205 181 D C 0.011 176.423 176.300 0.187 0.000 1.022 181 D CA 0.917 55.009 54.000 0.154 0.000 0.868 181 D CB 0.317 41.191 40.800 0.123 0.000 0.953 181 D HN 0.257 nan 8.370 nan 0.000 0.514 182 F N 0.040 119.971 119.950 -0.032 0.000 2.693 182 F HA 0.360 4.884 4.527 -0.005 0.000 0.309 182 F C -1.734 174.009 175.800 -0.096 0.000 1.129 182 F CA -1.004 56.956 58.000 -0.065 0.000 0.948 182 F CB 1.679 40.632 39.000 -0.078 0.000 1.315 182 F HN -0.363 nan 8.300 nan 0.000 0.447 183 V N 5.182 125.005 119.914 -0.152 0.000 2.841 183 V HA 0.756 4.874 4.120 -0.005 0.000 0.310 183 V C -2.171 173.899 176.094 -0.040 0.000 1.090 183 V CA -0.690 61.558 62.300 -0.088 0.000 0.930 183 V CB 1.972 33.695 31.823 -0.167 0.000 1.014 183 V HN 0.746 nan 8.190 nan 0.000 0.425 184 L N 7.444 128.616 121.223 -0.086 0.000 2.319 184 L HA 0.666 5.004 4.340 -0.005 0.000 0.281 184 L C -0.791 175.941 176.870 -0.230 0.000 1.005 184 L CA 0.076 54.835 54.840 -0.135 0.000 0.828 184 L CB 1.310 43.217 42.059 -0.254 0.000 1.227 184 L HN 0.617 nan 8.230 nan 0.000 0.415 185 I N 6.072 126.533 120.570 -0.180 0.000 2.307 185 I HA 0.409 4.576 4.170 -0.005 0.000 0.289 185 I C 0.665 176.678 176.117 -0.172 0.000 1.021 185 I CA -0.434 60.750 61.300 -0.194 0.000 1.224 185 I CB 0.824 38.772 38.000 -0.086 0.000 1.376 185 I HN 0.591 nan 8.210 nan 0.000 0.470 186 R N 4.345 124.718 120.500 -0.212 0.000 2.397 186 R HA 0.267 4.604 4.340 -0.005 0.000 0.241 186 R C 0.032 176.245 176.300 -0.145 0.000 0.914 186 R CA 0.077 56.085 56.100 -0.152 0.000 1.071 186 R CB 0.560 30.790 30.300 -0.117 0.000 1.116 186 R HN 0.638 nan 8.270 nan 0.000 0.524 187 Q N 0.006 119.724 119.800 -0.136 0.000 2.351 187 Q HA 0.298 4.636 4.340 -0.005 0.000 0.273 187 Q C -0.656 175.400 176.000 0.092 0.000 1.077 187 Q CA -0.895 54.872 55.803 -0.060 0.000 0.843 187 Q CB 1.875 30.624 28.738 0.017 0.000 1.367 187 Q HN 0.135 nan 8.270 nan 0.000 0.449 188 H N 0.405 119.587 119.070 0.186 0.000 2.886 188 H HA 0.076 4.629 4.556 -0.004 0.000 0.329 188 H C 0.339 175.874 175.328 0.345 0.000 1.044 188 H CA 0.258 56.411 56.048 0.176 0.000 1.456 188 H CB 1.314 31.015 29.762 -0.101 0.000 1.464 188 H HN 0.848 nan 8.280 nan 0.000 0.573 189 A N 4.115 127.193 122.820 0.430 0.000 2.123 189 A HA 0.025 4.342 4.320 -0.005 0.000 0.214 189 A C 0.173 177.916 177.584 0.265 0.000 1.152 189 A CA 0.560 52.679 52.037 0.137 0.000 0.728 189 A CB 0.104 19.184 19.000 0.134 0.000 0.814 189 A HN 0.444 nan 8.150 nan 0.000 0.464 190 F N -1.459 118.631 119.950 0.233 0.000 2.619 190 F HA 0.608 5.132 4.527 -0.005 0.000 0.308 190 F C -0.690 175.326 175.800 0.360 0.000 1.097 190 F CA -0.873 57.221 58.000 0.156 0.000 0.953 190 F CB 1.827 40.801 39.000 -0.044 0.000 1.287 190 F HN -0.152 nan 8.300 nan 0.000 0.446 191 S N 5.223 120.526 115.700 -0.661 0.000 2.543 191 S HA 0.407 4.874 4.470 -0.005 0.000 0.273 191 S C -0.123 173.925 174.600 -0.920 0.000 1.152 191 S CA -0.627 57.222 58.200 -0.584 0.000 0.910 191 S CB 1.306 64.410 63.200 -0.159 0.000 1.105 191 S HN 0.769 nan 8.310 nan 0.000 0.465 192 M N 3.023 122.188 119.600 -0.725 0.000 2.618 192 M HA 0.212 4.689 4.480 -0.005 0.000 0.240 192 M C 0.881 177.012 176.300 -0.283 0.000 1.123 192 M CA 0.215 55.220 55.300 -0.492 0.000 1.060 192 M CB -0.362 32.046 32.600 -0.321 0.000 1.535 192 M HN 0.682 nan 8.290 nan 0.000 0.507 193 A N 1.082 123.750 122.820 -0.254 0.000 2.332 193 A HA 0.334 4.651 4.320 -0.005 0.000 0.258 193 A C 0.279 177.781 177.584 -0.137 0.000 1.087 193 A CA -0.493 51.452 52.037 -0.154 0.000 0.802 193 A CB 0.248 19.182 19.000 -0.111 0.000 1.042 193 A HN 0.501 nan 8.150 nan 0.000 0.489 194 R N 1.397 121.841 120.500 -0.093 0.000 2.504 194 R HA -0.048 4.289 4.340 -0.005 0.000 0.291 194 R C -0.242 176.011 176.300 -0.078 0.000 0.974 194 R CA 0.933 56.986 56.100 -0.077 0.000 1.077 194 R CB -0.278 29.992 30.300 -0.050 0.000 0.926 194 R HN 0.816 nan 8.270 nan 0.000 0.407 195 N N 1.954 120.592 118.700 -0.102 0.000 2.741 195 N HA -0.159 4.578 4.740 -0.005 0.000 0.250 195 N C 0.193 175.568 175.510 -0.226 0.000 1.115 195 N CA 1.362 54.334 53.050 -0.130 0.000 0.724 195 N CB -1.201 37.261 38.487 -0.042 0.000 1.090 195 N HN 0.856 nan 8.380 nan 0.000 0.558 196 G N -0.903 107.741 108.800 -0.259 0.000 3.233 196 G HA2 0.016 3.973 3.960 -0.005 0.000 0.234 196 G HA3 0.016 3.973 3.960 -0.005 0.000 0.234 196 G C -0.031 174.592 174.900 -0.463 0.000 1.137 196 G CA -0.014 44.921 45.100 -0.276 0.000 0.763 196 G HN 0.222 nan 8.290 nan 0.000 0.549 197 D N 0.457 120.555 120.400 -0.503 0.000 2.411 197 D HA 0.243 4.880 4.640 -0.005 0.000 0.225 197 D C -0.386 175.604 176.300 -0.516 0.000 1.156 197 D CA -0.686 53.187 54.000 -0.211 0.000 0.874 197 D CB 0.522 41.343 40.800 0.036 0.000 1.034 197 D HN 0.209 nan 8.370 nan 0.000 0.502 198 Y N 2.157 122.415 120.300 -0.071 0.000 2.660 198 Y HA 0.273 4.821 4.550 -0.004 0.000 0.254 198 Y C 1.956 177.704 175.900 -0.254 0.000 1.176 198 Y CA -0.436 57.488 58.100 -0.293 0.000 1.195 198 Y CB 0.278 38.216 38.460 -0.871 0.000 1.190 198 Y HN 0.247 nan 8.280 nan 0.000 0.535 199 R N 0.167 120.620 120.500 -0.078 0.000 2.105 199 R HA -0.175 4.162 4.340 -0.005 0.000 0.239 199 R C 2.288 178.575 176.300 -0.021 0.000 1.135 199 R CA 1.860 57.895 56.100 -0.108 0.000 0.967 199 R CB -0.277 29.847 30.300 -0.295 0.000 0.861 199 R HN 0.373 nan 8.270 nan 0.000 0.442 200 S N 0.584 116.271 115.700 -0.021 0.000 2.447 200 S HA -0.054 4.413 4.470 -0.005 0.000 0.233 200 S C 1.948 176.566 174.600 0.031 0.000 1.006 200 S CA 0.765 58.967 58.200 0.004 0.000 0.957 200 S CB -0.273 62.918 63.200 -0.014 0.000 0.773 200 S HN 0.223 nan 8.310 nan 0.000 0.507 201 L N 0.871 122.132 121.223 0.063 0.000 2.109 201 L HA 0.010 4.347 4.340 -0.005 0.000 0.207 201 L C 2.621 179.563 176.870 0.119 0.000 1.086 201 L CA 0.700 55.608 54.840 0.113 0.000 0.760 201 L CB -0.660 41.524 42.059 0.209 0.000 0.910 201 L HN 0.238 nan 8.230 nan 0.000 0.437 202 V N 0.345 120.328 119.914 0.115 0.000 2.343 202 V HA -0.290 3.827 4.120 -0.005 0.000 0.247 202 V C 2.350 178.500 176.094 0.092 0.000 1.051 202 V CA 1.760 64.139 62.300 0.131 0.000 1.036 202 V CB -0.289 31.623 31.823 0.149 0.000 0.654 202 V HN 0.305 nan 8.190 nan 0.000 0.451 203 I N 0.733 121.357 120.570 0.089 0.000 2.163 203 I HA -0.191 3.976 4.170 -0.005 0.000 0.243 203 I C 2.586 178.733 176.117 0.049 0.000 1.085 203 I CA 1.808 63.139 61.300 0.053 0.000 1.347 203 I CB -0.893 37.139 38.000 0.053 0.000 1.044 203 I HN 0.416 nan 8.210 nan 0.000 0.408 204 G N 0.791 109.605 108.800 0.022 0.000 2.422 204 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.218 204 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.218 204 G C 1.708 176.610 174.900 0.003 0.000 1.146 204 G CA 0.408 45.502 45.100 -0.009 0.000 0.769 204 G HN 0.270 nan 8.290 nan 0.000 0.547 205 L N -0.271 120.949 121.223 -0.004 0.000 2.141 205 L HA -0.081 4.257 4.340 -0.005 0.000 0.209 205 L C 2.897 179.708 176.870 -0.099 0.000 1.094 205 L CA 1.321 56.120 54.840 -0.068 0.000 0.763 205 L CB -0.230 41.808 42.059 -0.036 0.000 0.908 205 L HN 0.269 nan 8.230 nan 0.000 0.437 206 Q N -0.778 118.997 119.800 -0.041 0.000 2.137 206 Q HA -0.218 4.119 4.340 -0.005 0.000 0.198 206 Q C 2.077 178.052 176.000 -0.041 0.000 0.960 206 Q CA 1.418 57.186 55.803 -0.059 0.000 0.847 206 Q CB -0.325 28.383 28.738 -0.050 0.000 0.915 206 Q HN 0.434 nan 8.270 nan 0.000 0.448 207 Y N -0.087 120.139 120.300 -0.123 0.000 2.207 207 Y HA -0.152 4.396 4.550 -0.004 0.000 0.287 207 Y C 1.914 177.732 175.900 -0.136 0.000 1.156 207 Y CA 1.703 59.738 58.100 -0.108 0.000 1.182 207 Y CB -0.335 38.073 38.460 -0.086 0.000 0.979 207 Y HN 0.230 nan 8.280 nan 0.000 0.521 208 A N -0.713 122.108 122.820 0.002 0.000 2.167 208 A HA 0.249 4.566 4.320 -0.005 0.000 0.214 208 A C 1.874 179.266 177.584 -0.320 0.000 1.151 208 A CA 0.924 52.816 52.037 -0.242 0.000 0.735 208 A CB -1.257 17.357 19.000 -0.643 0.000 0.802 208 A HN 0.878 nan 8.150 nan 0.000 0.467 209 G N -0.642 108.026 108.800 -0.221 0.000 2.176 209 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.252 209 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.252 209 G C 0.021 174.794 174.900 -0.211 0.000 1.024 209 G CA 0.264 45.253 45.100 -0.186 0.000 0.755 209 G HN 0.524 nan 8.290 nan 0.000 0.507 210 I N 1.411 121.815 120.570 -0.277 0.000 2.396 210 I HA 0.247 4.414 4.170 -0.005 0.000 0.289 210 I C -1.632 174.304 176.117 -0.301 0.000 1.056 210 I CA -2.101 59.036 61.300 -0.271 0.000 1.365 210 I CB 0.922 38.745 38.000 -0.294 0.000 1.407 210 I HN -0.095 nan 8.210 nan 0.000 0.509 211 P HA 0.123 nan 4.420 nan 0.000 0.269 211 P C -0.559 176.061 177.300 -1.134 0.000 1.209 211 P CA -0.113 62.654 63.100 -0.556 0.000 0.776 211 P CB 0.935 32.425 31.700 -0.349 0.000 0.876 212 S N 1.236 116.397 115.700 -0.898 0.000 2.607 212 S HA 0.644 5.112 4.470 -0.005 0.000 0.273 212 S C -1.703 172.743 174.600 -0.257 0.000 1.148 212 S CA -0.626 57.130 58.200 -0.740 0.000 0.833 212 S CB 1.064 64.053 63.200 -0.351 0.000 1.130 212 S HN 0.072 nan 8.310 nan 0.000 0.470 213 V N 3.954 123.848 119.914 -0.032 0.000 2.447 213 V HA 0.482 4.599 4.120 -0.005 0.000 0.292 213 V C -0.422 175.667 176.094 -0.008 0.000 1.021 213 V CA -0.959 61.388 62.300 0.077 0.000 0.850 213 V CB 1.549 33.492 31.823 0.200 0.000 1.005 213 V HN 0.888 nan 8.190 nan 0.000 0.426 214 N N 1.912 120.594 118.700 -0.031 0.000 2.317 214 N HA 0.219 4.956 4.740 -0.005 0.000 0.245 214 N C 0.555 176.057 175.510 -0.015 0.000 1.294 214 N CA -0.052 52.988 53.050 -0.016 0.000 0.924 214 N CB 0.703 39.154 38.487 -0.059 0.000 1.186 214 N HN 0.814 nan 8.380 nan 0.000 0.495 215 S N -0.230 115.480 115.700 0.018 0.000 2.558 215 S HA 0.022 4.489 4.470 -0.005 0.000 0.288 215 S C 1.699 176.320 174.600 0.035 0.000 1.318 215 S CA -0.415 57.799 58.200 0.023 0.000 1.056 215 S CB 0.077 63.330 63.200 0.088 0.000 0.853 215 S HN 0.440 nan 8.310 nan 0.000 0.505 216 L N 1.064 122.294 121.223 0.012 0.000 2.131 216 L HA -0.122 4.215 4.340 -0.005 0.000 0.210 216 L C 2.670 179.596 176.870 0.093 0.000 1.092 216 L CA 1.974 56.836 54.840 0.037 0.000 0.759 216 L CB -0.932 41.125 42.059 -0.004 0.000 0.903 216 L HN 0.918 nan 8.230 nan 0.000 0.435 217 H N 0.499 119.579 119.070 0.017 0.000 2.319 217 H HA -0.183 4.371 4.556 -0.004 0.000 0.299 217 H C 2.480 177.861 175.328 0.088 0.000 1.092 217 H CA 2.013 58.081 56.048 0.033 0.000 1.302 217 H CB 0.010 29.793 29.762 0.035 0.000 1.373 217 H HN 0.358 nan 8.280 nan 0.000 0.497 218 S N -0.766 115.003 115.700 0.115 0.000 2.383 218 S HA -0.113 4.355 4.470 -0.005 0.000 0.227 218 S C 2.328 176.993 174.600 0.108 0.000 1.026 218 S CA 1.103 59.380 58.200 0.128 0.000 0.981 218 S CB -0.824 62.522 63.200 0.242 0.000 0.818 218 S HN 0.225 nan 8.310 nan 0.000 0.472 219 V N 0.993 120.951 119.914 0.074 0.000 2.295 219 V HA -0.167 3.950 4.120 -0.005 0.000 0.246 219 V C 2.269 178.452 176.094 0.148 0.000 1.049 219 V CA 2.166 64.529 62.300 0.106 0.000 1.024 219 V CB -1.027 30.858 31.823 0.103 0.000 0.648 219 V HN 0.645 nan 8.190 nan 0.000 0.447 220 Y N 1.464 121.735 120.300 -0.049 0.000 2.145 220 Y HA -0.209 4.339 4.550 -0.004 0.000 0.286 220 Y C 2.452 178.244 175.900 -0.181 0.000 1.145 220 Y CA 2.050 60.078 58.100 -0.120 0.000 1.148 220 Y CB -0.336 38.030 38.460 -0.157 0.000 0.981 220 Y HN 0.274 nan 8.280 nan 0.000 0.507 221 N N -0.626 117.998 118.700 -0.125 0.000 2.512 221 N HA -0.141 4.596 4.740 -0.005 0.000 0.183 221 N C 0.881 176.330 175.510 -0.101 0.000 1.073 221 N CA 0.717 53.563 53.050 -0.339 0.000 0.911 221 N CB -0.274 37.552 38.487 -1.102 0.000 0.964 221 N HN 0.321 nan 8.380 nan 0.000 0.447 222 F N 0.281 120.178 119.950 -0.089 0.000 2.797 222 F HA 0.097 4.622 4.527 -0.004 0.000 0.302 222 F C 1.595 177.495 175.800 0.166 0.000 1.130 222 F CA -0.130 57.965 58.000 0.159 0.000 1.387 222 F CB -0.018 39.118 39.000 0.227 0.000 1.107 222 F HN -0.002 nan 8.300 nan 0.000 0.577 223 C N 0.372 119.686 119.300 0.023 0.000 2.536 223 C HA 0.083 4.541 4.460 -0.005 0.000 0.285 223 C C 0.071 174.740 174.990 -0.535 0.000 1.371 223 C CA 0.205 59.063 59.018 -0.267 0.000 1.675 223 C CB -1.659 25.805 27.740 -0.460 0.000 1.689 223 C HN 0.165 nan 8.230 nan 0.000 0.589 224 D N -0.291 120.043 120.400 -0.111 0.000 2.478 224 D HA 0.094 4.731 4.640 -0.005 0.000 0.240 224 D C 0.343 176.869 176.300 0.377 0.000 1.364 224 D CA -0.283 53.820 54.000 0.172 0.000 0.987 224 D CB 0.941 41.776 40.800 0.059 0.000 1.328 224 D HN 0.154 nan 8.370 nan 0.000 0.584 225 K N 1.219 121.999 120.400 0.634 0.000 2.059 225 K HA -0.152 4.165 4.320 -0.005 0.000 0.212 225 K C -0.926 175.808 176.600 0.223 0.000 1.050 225 K CA 1.485 57.988 56.287 0.359 0.000 0.927 225 K CB -0.428 32.232 32.500 0.267 0.000 0.714 225 K HN 0.260 nan 8.250 nan 0.000 0.447 226 P HA -0.186 nan 4.420 nan 0.000 0.222 226 P C 0.685 178.000 177.300 0.024 0.000 1.147 226 P CA 0.825 63.929 63.100 0.008 0.000 0.790 226 P CB -0.104 31.468 31.700 -0.212 0.000 0.780 227 W N 0.180 121.401 121.300 -0.131 0.000 2.418 227 W HA -0.112 4.545 4.660 -0.005 0.000 0.292 227 W C 1.301 177.845 176.519 0.041 0.000 1.213 227 W CA 0.819 58.116 57.345 -0.080 0.000 1.283 227 W CB -0.189 29.227 29.460 -0.074 0.000 1.119 227 W HN -0.244 nan 8.180 nan 0.000 0.542 228 V N 0.611 120.591 119.914 0.110 0.000 2.379 228 V HA -0.298 3.820 4.120 -0.005 0.000 0.245 228 V C 1.958 178.004 176.094 -0.079 0.000 1.044 228 V CA 1.870 64.131 62.300 -0.065 0.000 1.036 228 V CB -1.284 30.372 31.823 -0.278 0.000 0.664 228 V HN 0.064 nan 8.190 nan 0.000 0.453 229 F N 1.442 121.325 119.950 -0.112 0.000 2.216 229 F HA -0.157 4.368 4.527 -0.004 0.000 0.300 229 F C 2.300 178.014 175.800 -0.143 0.000 1.085 229 F CA 1.205 59.150 58.000 -0.092 0.000 1.326 229 F CB -0.385 38.585 39.000 -0.051 0.000 1.027 229 F HN 0.086 nan 8.300 nan 0.000 0.497 230 A N -0.367 122.414 122.820 -0.065 0.000 1.940 230 A HA -0.229 4.088 4.320 -0.005 0.000 0.219 230 A C 2.151 179.553 177.584 -0.304 0.000 1.176 230 A CA 1.644 53.561 52.037 -0.199 0.000 0.631 230 A CB -0.619 18.195 19.000 -0.311 0.000 0.814 230 A HN 0.427 nan 8.150 nan 0.000 0.446 231 Q N -0.714 118.859 119.800 -0.379 0.000 2.079 231 Q HA -0.078 4.259 4.340 -0.005 0.000 0.200 231 Q C 2.143 177.945 176.000 -0.329 0.000 0.974 231 Q CA 1.610 57.165 55.803 -0.414 0.000 0.840 231 Q CB -0.444 27.958 28.738 -0.560 0.000 0.898 231 Q HN 0.800 nan 8.270 nan 0.000 0.430 232 M N -0.415 118.993 119.600 -0.320 0.000 2.229 232 M HA -0.126 4.351 4.480 -0.005 0.000 0.264 232 M C 2.217 178.380 176.300 -0.228 0.000 1.063 232 M CA 0.813 55.965 55.300 -0.247 0.000 1.114 232 M CB -0.196 32.198 32.600 -0.343 0.000 1.387 232 M HN -0.049 nan 8.290 nan 0.000 0.420 233 V N 0.436 120.161 119.914 -0.314 0.000 2.295 233 V HA -0.293 3.824 4.120 -0.005 0.000 0.246 233 V C 2.454 178.495 176.094 -0.088 0.000 1.049 233 V CA 2.049 64.249 62.300 -0.167 0.000 1.024 233 V CB -0.764 30.993 31.823 -0.109 0.000 0.648 233 V HN 0.490 nan 8.190 nan 0.000 0.447 234 R N -0.105 120.301 120.500 -0.157 0.000 2.091 234 R HA -0.150 4.187 4.340 -0.005 0.000 0.238 234 R C 2.253 178.448 176.300 -0.175 0.000 1.136 234 R CA 1.741 57.748 56.100 -0.155 0.000 0.959 234 R CB -0.314 29.868 30.300 -0.196 0.000 0.856 234 R HN 0.465 nan 8.270 nan 0.000 0.437 235 L N -0.226 120.842 121.223 -0.257 0.000 2.141 235 L HA -0.186 4.151 4.340 -0.005 0.000 0.209 235 L C 2.819 179.500 176.870 -0.316 0.000 1.094 235 L CA 1.320 55.917 54.840 -0.405 0.000 0.763 235 L CB -0.774 40.827 42.059 -0.763 0.000 0.908 235 L HN 0.431 nan 8.230 nan 0.000 0.437 236 H N 0.796 119.767 119.070 -0.165 0.000 2.363 236 H HA -0.141 4.412 4.556 -0.005 0.000 0.301 236 H C 2.106 177.421 175.328 -0.021 0.000 1.074 236 H CA 1.404 57.479 56.048 0.044 0.000 1.354 236 H CB 0.440 30.269 29.762 0.112 0.000 1.397 236 H HN 0.086 nan 8.280 nan 0.000 0.516 237 K N 1.105 121.447 120.400 -0.096 0.000 2.063 237 K HA -0.134 4.184 4.320 -0.005 0.000 0.208 237 K C 2.400 178.902 176.600 -0.162 0.000 1.048 237 K CA 1.438 57.644 56.287 -0.135 0.000 0.928 237 K CB -0.124 32.337 32.500 -0.064 0.000 0.713 237 K HN 0.250 nan 8.250 nan 0.000 0.442 238 K N 0.194 120.502 120.400 -0.153 0.000 2.007 238 K HA -0.036 4.281 4.320 -0.005 0.000 0.206 238 K C 1.702 178.223 176.600 -0.131 0.000 1.047 238 K CA 1.163 57.367 56.287 -0.137 0.000 0.937 238 K CB 0.037 32.450 32.500 -0.145 0.000 0.718 238 K HN 0.066 nan 8.250 nan 0.000 0.438 239 L N 0.184 121.319 121.223 -0.146 0.000 2.446 239 L HA 0.205 4.542 4.340 -0.005 0.000 0.219 239 L C 0.855 177.686 176.870 -0.065 0.000 1.116 239 L CA 0.218 55.008 54.840 -0.084 0.000 0.844 239 L CB -0.207 41.819 42.059 -0.054 0.000 0.970 239 L HN 0.502 nan 8.230 nan 0.000 0.457 240 G N -0.158 108.537 108.800 -0.174 0.000 2.733 240 G HA2 -0.240 3.718 3.960 -0.005 0.000 0.686 240 G HA3 -0.240 3.718 3.960 -0.005 0.000 0.686 240 G C 0.367 175.223 174.900 -0.074 0.000 1.373 240 G CA -0.222 44.756 45.100 -0.203 0.000 0.838 240 G HN -0.002 nan 8.290 nan 0.000 0.588 241 T N 0.024 114.565 114.554 -0.021 0.000 2.720 241 T HA -0.138 4.210 4.350 -0.005 0.000 0.268 241 T C 2.114 176.894 174.700 0.132 0.000 1.037 241 T CA 2.269 64.473 62.100 0.174 0.000 1.144 241 T CB -0.248 68.723 68.868 0.172 0.000 0.864 241 T HN 0.758 nan 8.240 nan 0.000 0.444 242 E N 0.916 121.172 120.200 0.092 0.000 2.058 242 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 242 E C 2.049 178.749 176.600 0.167 0.000 0.997 242 E CA 1.426 57.886 56.400 0.099 0.000 0.801 242 E CB -0.001 29.736 29.700 0.062 0.000 0.746 242 E HN 0.584 nan 8.360 nan 0.000 0.450 243 E N -1.163 119.150 120.200 0.188 0.000 2.122 243 E HA -0.033 4.315 4.350 -0.005 0.000 0.190 243 E C -0.044 176.852 176.600 0.492 0.000 0.977 243 E CA 0.245 56.817 56.400 0.287 0.000 0.820 243 E CB 0.272 30.094 29.700 0.203 0.000 0.770 243 E HN 0.146 nan 8.360 nan 0.000 0.462 244 F N 2.182 122.234 119.950 0.171 0.000 2.686 244 F HA 0.247 4.771 4.527 -0.004 0.000 0.365 244 F C -2.433 173.400 175.800 0.054 0.000 1.196 244 F CA -2.763 55.279 58.000 0.070 0.000 1.198 244 F CB 1.555 40.587 39.000 0.053 0.000 1.454 244 F HN -0.224 nan 8.300 nan 0.000 0.539 245 P HA 0.039 nan 4.420 nan 0.000 0.230 245 P C -0.168 176.891 177.300 -0.400 0.000 1.791 245 P CA -0.039 62.937 63.100 -0.206 0.000 1.020 245 P CB 0.289 31.878 31.700 -0.186 0.000 1.977 246 L N 3.139 124.111 121.223 -0.418 0.000 2.455 246 L HA 0.121 4.458 4.340 -0.005 0.000 0.272 246 L C 0.480 177.194 176.870 -0.259 0.000 1.174 246 L CA -0.341 54.236 54.840 -0.438 0.000 0.869 246 L CB -0.046 41.751 42.059 -0.436 0.000 1.130 246 L HN 0.167 nan 8.230 nan 0.000 0.474 247 I N 3.922 124.451 120.570 -0.069 0.000 2.836 247 I HA 0.009 4.176 4.170 -0.005 0.000 0.285 247 I C 0.234 176.389 176.117 0.062 0.000 1.174 247 I CA -0.096 61.237 61.300 0.055 0.000 1.405 247 I CB 0.310 38.355 38.000 0.075 0.000 1.385 247 I HN 0.620 nan 8.210 nan 0.000 0.594 248 D N 6.399 126.811 120.400 0.021 0.000 2.424 248 D HA 0.134 4.771 4.640 -0.005 0.000 0.244 248 D C -0.538 175.769 176.300 0.012 0.000 1.134 248 D CA 0.587 54.592 54.000 0.007 0.000 0.881 248 D CB 1.087 41.874 40.800 -0.022 0.000 1.191 248 D HN 0.491 nan 8.370 nan 0.000 0.445 249 Q N 0.701 120.515 119.800 0.024 0.000 2.418 249 Q HA 0.374 4.711 4.340 -0.005 0.000 0.282 249 Q C -1.584 174.375 176.000 -0.068 0.000 1.044 249 Q CA -0.663 55.098 55.803 -0.070 0.000 0.813 249 Q CB 1.993 30.558 28.738 -0.289 0.000 1.428 249 Q HN 0.299 nan 8.270 nan 0.000 0.402 250 T N 2.144 116.625 114.554 -0.121 0.000 2.848 250 T HA 0.492 4.839 4.350 -0.005 0.000 0.285 250 T C -1.485 173.043 174.700 -0.286 0.000 0.995 250 T CA -0.359 61.610 62.100 -0.219 0.000 0.970 250 T CB 0.562 69.237 68.868 -0.322 0.000 0.976 250 T HN 0.406 nan 8.240 nan 0.000 0.441 251 F N 3.669 123.374 119.950 -0.408 0.000 2.436 251 F HA 0.639 5.164 4.527 -0.004 0.000 0.340 251 F C -1.578 173.997 175.800 -0.375 0.000 1.113 251 F CA -1.161 56.661 58.000 -0.296 0.000 1.022 251 F CB 0.723 39.631 39.000 -0.152 0.000 1.128 251 F HN 0.501 nan 8.300 nan 0.000 0.466 252 Y N 7.112 126.979 120.300 -0.721 0.000 2.331 252 Y HA 0.361 4.908 4.550 -0.005 0.000 0.334 252 Y C -1.919 173.478 175.900 -0.839 0.000 0.960 252 Y CA -2.330 55.450 58.100 -0.534 0.000 1.130 252 Y CB 1.333 39.649 38.460 -0.241 0.000 1.164 252 Y HN 0.466 nan 8.280 nan 0.000 0.458 253 P HA -0.118 nan 4.420 nan 0.000 0.220 253 P C -0.734 176.555 177.300 -0.019 0.000 1.148 253 P CA 1.400 64.396 63.100 -0.173 0.000 0.803 253 P CB 0.322 32.059 31.700 0.061 0.000 0.782 254 N N -3.975 114.705 118.700 -0.033 0.000 3.116 254 N HA -0.008 4.729 4.740 -0.005 0.000 0.244 254 N C 0.842 176.310 175.510 -0.070 0.000 1.485 254 N CA -0.797 52.248 53.050 -0.009 0.000 0.884 254 N CB -0.456 38.030 38.487 -0.003 0.000 1.415 254 N HN -0.120 nan 8.380 nan 0.000 0.524 255 H N -0.188 118.819 119.070 -0.104 0.000 2.457 255 H HA -0.014 4.539 4.556 -0.005 0.000 0.297 255 H C 0.363 175.600 175.328 -0.152 0.000 1.092 255 H CA 1.433 57.380 56.048 -0.169 0.000 1.309 255 H CB 0.010 29.678 29.762 -0.157 0.000 1.382 255 H HN 0.632 nan 8.280 nan 0.000 0.535 256 K N 0.423 120.329 120.400 -0.825 0.000 2.211 256 K HA -0.097 4.220 4.320 -0.005 0.000 0.204 256 K C 1.748 178.219 176.600 -0.215 0.000 1.047 256 K CA 1.269 57.235 56.287 -0.534 0.000 0.935 256 K CB 0.167 32.407 32.500 -0.433 0.000 0.728 256 K HN 0.388 nan 8.250 nan 0.000 0.452 257 E N 0.150 120.271 120.200 -0.133 0.000 2.474 257 E HA 0.054 4.401 4.350 -0.005 0.000 0.194 257 E C 0.203 176.798 176.600 -0.008 0.000 1.041 257 E CA 0.217 56.630 56.400 0.021 0.000 0.874 257 E CB 0.231 30.033 29.700 0.170 0.000 0.914 257 E HN 0.330 nan 8.360 nan 0.000 0.498 258 M N 1.522 120.936 119.600 -0.309 0.000 2.557 258 M HA 0.141 4.619 4.480 -0.005 0.000 0.328 258 M C 0.958 177.211 176.300 -0.079 0.000 1.423 258 M CA 0.105 55.089 55.300 -0.526 0.000 1.418 258 M CB 0.370 32.459 32.600 -0.851 0.000 1.381 258 M HN -0.035 nan 8.290 nan 0.000 0.467 259 L N 0.536 121.848 121.223 0.148 0.000 2.577 259 L HA 0.281 4.618 4.340 -0.005 0.000 0.225 259 L C 0.699 177.719 176.870 0.250 0.000 1.053 259 L CA 0.030 54.967 54.840 0.161 0.000 0.866 259 L CB 0.401 42.513 42.059 0.088 0.000 1.132 259 L HN 0.729 nan 8.230 nan 0.000 0.486 260 S N -2.328 113.500 115.700 0.213 0.000 2.655 260 S HA 0.490 4.957 4.470 -0.005 0.000 0.266 260 S C -0.911 173.430 174.600 -0.432 0.000 1.149 260 S CA -0.685 57.462 58.200 -0.089 0.000 0.818 260 S CB 2.026 65.213 63.200 -0.022 0.000 1.130 260 S HN -0.109 nan 8.310 nan 0.000 0.476 261 S N 0.185 115.531 115.700 -0.590 0.000 2.614 261 S HA 0.541 5.008 4.470 -0.005 0.000 0.288 261 S C 0.979 175.262 174.600 -0.528 0.000 1.137 261 S CA 0.063 57.845 58.200 -0.698 0.000 0.992 261 S CB 1.264 63.732 63.200 -1.220 0.000 1.026 261 S HN 1.266 nan 8.310 nan 0.000 0.486 262 T N 0.801 115.160 114.554 -0.326 0.000 2.929 262 T HA 0.046 4.394 4.350 -0.005 0.000 0.271 262 T C 0.942 175.497 174.700 -0.242 0.000 1.085 262 T CA 1.485 63.459 62.100 -0.211 0.000 1.125 262 T CB -0.699 68.089 68.868 -0.133 0.000 0.874 262 T HN 0.882 nan 8.240 nan 0.000 0.494 263 T N -1.208 113.106 114.554 -0.400 0.000 2.916 263 T HA 0.654 5.001 4.350 -0.005 0.000 0.305 263 T C -1.704 172.650 174.700 -0.576 0.000 1.119 263 T CA -1.066 60.838 62.100 -0.327 0.000 1.008 263 T CB 1.831 70.594 68.868 -0.176 0.000 1.129 263 T HN 0.173 nan 8.240 nan 0.000 0.480 264 Y N 1.210 121.464 120.300 -0.076 0.000 2.536 264 Y HA 0.697 5.245 4.550 -0.005 0.000 0.347 264 Y C -1.992 173.885 175.900 -0.038 0.000 1.000 264 Y CA -1.916 56.141 58.100 -0.073 0.000 1.051 264 Y CB 1.635 40.046 38.460 -0.082 0.000 1.259 264 Y HN 0.667 nan 8.280 nan 0.000 0.468 265 P HA 0.496 nan 4.420 nan 0.000 0.278 265 P C -1.186 176.155 177.300 0.068 0.000 1.266 265 P CA -0.412 62.764 63.100 0.127 0.000 0.807 265 P CB 1.727 33.376 31.700 -0.086 0.000 1.094 266 V N -2.443 117.504 119.914 0.056 0.000 3.040 266 V HA 0.619 4.736 4.120 -0.005 0.000 0.312 266 V C -0.595 175.502 176.094 0.005 0.000 1.115 266 V CA -0.984 61.327 62.300 0.018 0.000 0.998 266 V CB 1.835 33.645 31.823 -0.022 0.000 1.042 266 V HN 0.265 nan 8.190 nan 0.000 0.433 267 V N 2.597 122.529 119.914 0.029 0.000 2.357 267 V HA 0.485 4.602 4.120 -0.005 0.000 0.284 267 V C -0.056 176.094 176.094 0.093 0.000 1.018 267 V CA -0.436 61.874 62.300 0.017 0.000 0.841 267 V CB 1.447 33.324 31.823 0.090 0.000 0.991 267 V HN 0.764 nan 8.190 nan 0.000 0.437 268 V N 5.966 125.941 119.914 0.103 0.000 2.439 268 V HA 0.443 4.560 4.120 -0.005 0.000 0.282 268 V C 0.057 176.214 176.094 0.104 0.000 1.039 268 V CA -0.718 61.651 62.300 0.114 0.000 0.913 268 V CB 1.643 33.509 31.823 0.072 0.000 0.983 268 V HN 0.812 nan 8.190 nan 0.000 0.460 269 K N 5.877 126.335 120.400 0.097 0.000 2.450 269 K HA 0.594 4.911 4.320 -0.005 0.000 0.257 269 K C -0.930 175.716 176.600 0.076 0.000 0.953 269 K CA -0.412 55.925 56.287 0.083 0.000 0.844 269 K CB 1.878 34.424 32.500 0.077 0.000 1.103 269 K HN 0.587 nan 8.250 nan 0.000 0.429 270 M N 2.132 121.749 119.600 0.028 0.000 2.188 270 M HA 0.227 4.705 4.480 -0.005 0.000 0.357 270 M C 1.042 177.309 176.300 -0.055 0.000 1.204 270 M CA 0.184 55.477 55.300 -0.012 0.000 1.095 270 M CB 1.176 33.742 32.600 -0.056 0.000 1.604 270 M HN 0.952 nan 8.290 nan 0.000 0.464 271 G N 1.793 110.515 108.800 -0.130 0.000 2.602 271 G HA2 -0.326 3.632 3.960 -0.005 0.000 0.306 271 G HA3 -0.326 3.632 3.960 -0.005 0.000 0.306 271 G C -0.661 174.242 174.900 0.005 0.000 1.301 271 G CA 0.185 45.072 45.100 -0.356 0.000 0.974 271 G HN 0.906 nan 8.290 nan 0.000 0.547 272 H N 0.242 119.225 119.070 -0.145 0.000 2.762 272 H HA 0.682 5.235 4.556 -0.005 0.000 0.310 272 H C 0.153 175.260 175.328 -0.368 0.000 1.004 272 H CA 0.670 56.664 56.048 -0.090 0.000 1.267 272 H CB 0.601 30.440 29.762 0.128 0.000 1.437 272 H HN 1.177 nan 8.280 nan 0.000 0.498 273 A N 4.371 126.787 122.820 -0.674 0.000 2.599 273 A HA 0.534 4.851 4.320 -0.005 0.000 0.290 273 A C -1.509 175.515 177.584 -0.934 0.000 1.101 273 A CA -0.834 50.758 52.037 -0.741 0.000 0.674 273 A CB 1.441 20.230 19.000 -0.351 0.000 1.277 273 A HN 0.754 nan 8.150 nan 0.000 0.419 274 H N -0.384 118.557 119.070 -0.215 0.000 2.864 274 H HA 0.611 5.165 4.556 -0.004 0.000 0.354 274 H C 0.150 175.435 175.328 -0.071 0.000 1.208 274 H CA -0.074 55.863 56.048 -0.184 0.000 1.191 274 H CB 1.523 31.102 29.762 -0.304 0.000 1.889 274 H HN 0.946 nan 8.280 nan 0.000 0.574 275 S N -0.251 115.520 115.700 0.119 0.000 3.614 275 S HA -0.203 4.264 4.470 -0.005 0.000 0.360 275 S C 1.305 175.910 174.600 0.008 0.000 1.023 275 S CA 1.321 59.562 58.200 0.068 0.000 1.114 275 S CB -1.593 61.656 63.200 0.080 0.000 0.907 275 S HN 1.304 nan 8.310 nan 0.000 0.470 276 G N 0.154 108.947 108.800 -0.011 0.000 2.225 276 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.254 276 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.254 276 G C 0.126 175.005 174.900 -0.035 0.000 0.988 276 G CA 0.404 45.476 45.100 -0.045 0.000 0.625 276 G HN 0.842 nan 8.290 nan 0.000 0.527 277 M N 1.129 120.705 119.600 -0.040 0.000 2.252 277 M HA 0.419 4.896 4.480 -0.005 0.000 0.348 277 M C 1.528 177.795 176.300 -0.056 0.000 1.334 277 M CA 1.972 57.242 55.300 -0.051 0.000 1.071 277 M CB 0.177 32.734 32.600 -0.071 0.000 1.763 277 M HN 1.689 nan 8.290 nan 0.000 0.452 278 G N 3.619 112.398 108.800 -0.035 0.000 2.153 278 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.252 278 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.252 278 G C -0.452 174.460 174.900 0.021 0.000 0.994 278 G CA 0.313 45.396 45.100 -0.028 0.000 0.698 278 G HN 0.693 nan 8.290 nan 0.000 0.521 279 K N 0.070 120.512 120.400 0.069 0.000 2.358 279 K HA 0.637 4.954 4.320 -0.005 0.000 0.260 279 K C -0.015 176.753 176.600 0.281 0.000 0.956 279 K CA -0.570 55.817 56.287 0.168 0.000 0.834 279 K CB 2.849 35.460 32.500 0.185 0.000 1.102 279 K HN 0.619 nan 8.250 nan 0.000 0.431 280 V N -0.596 119.465 119.914 0.245 0.000 2.823 280 V HA 0.530 4.647 4.120 -0.005 0.000 0.312 280 V C -0.758 175.354 176.094 0.030 0.000 1.072 280 V CA -1.141 61.291 62.300 0.221 0.000 0.937 280 V CB 1.908 33.787 31.823 0.093 0.000 1.013 280 V HN 0.738 nan 8.190 nan 0.000 0.430 281 K N 2.468 122.755 120.400 -0.189 0.000 2.211 281 K HA 0.734 5.051 4.320 -0.005 0.000 0.275 281 K C -1.402 175.041 176.600 -0.261 0.000 1.024 281 K CA -0.533 55.421 56.287 -0.555 0.000 0.887 281 K CB 1.742 33.478 32.500 -1.273 0.000 1.084 281 K HN 0.729 nan 8.250 nan 0.000 0.463 282 V N 4.368 124.201 119.914 -0.135 0.000 2.417 282 V HA 0.146 4.263 4.120 -0.005 0.000 0.291 282 V C -0.107 175.990 176.094 0.005 0.000 1.024 282 V CA -0.630 61.672 62.300 0.003 0.000 0.861 282 V CB 1.612 33.564 31.823 0.214 0.000 0.985 282 V HN 0.890 nan 8.190 nan 0.000 0.436 283 D N 2.695 123.049 120.400 -0.077 0.000 2.366 283 D HA 0.103 4.740 4.640 -0.005 0.000 0.205 283 D C 0.367 176.506 176.300 -0.270 0.000 1.022 283 D CA 0.656 54.590 54.000 -0.110 0.000 0.868 283 D CB 0.545 41.262 40.800 -0.139 0.000 0.953 283 D HN 0.813 nan 8.370 nan 0.000 0.514 284 N N -1.483 116.923 118.700 -0.490 0.000 3.020 284 N HA 0.061 4.799 4.740 -0.005 0.000 0.248 284 N C 0.363 175.312 175.510 -0.935 0.000 1.480 284 N CA -0.606 51.881 53.050 -0.938 0.000 0.874 284 N CB 1.192 39.442 38.487 -0.396 0.000 1.433 284 N HN -0.390 nan 8.380 nan 0.000 0.530 285 Q N -0.213 119.099 119.800 -0.812 0.000 2.061 285 Q HA -0.143 4.194 4.340 -0.005 0.000 0.204 285 Q C 1.056 176.988 176.000 -0.114 0.000 0.984 285 Q CA 2.169 57.792 55.803 -0.300 0.000 0.846 285 Q CB -0.608 28.005 28.738 -0.209 0.000 0.902 285 Q HN 0.774 nan 8.270 nan 0.000 0.421 286 H N -0.355 118.661 119.070 -0.090 0.000 2.387 286 H HA -0.071 4.483 4.556 -0.005 0.000 0.299 286 H C 1.387 176.701 175.328 -0.023 0.000 1.090 286 H CA 1.547 57.572 56.048 -0.039 0.000 1.332 286 H CB 0.071 29.799 29.762 -0.057 0.000 1.386 286 H HN 0.379 nan 8.280 nan 0.000 0.516 287 D N -0.231 120.210 120.400 0.068 0.000 2.144 287 D HA -0.148 4.490 4.640 -0.005 0.000 0.200 287 D C 1.807 178.148 176.300 0.069 0.000 0.978 287 D CA 0.606 54.628 54.000 0.036 0.000 0.833 287 D CB -0.460 40.335 40.800 -0.009 0.000 0.961 287 D HN 0.251 nan 8.370 nan 0.000 0.470 288 F N 1.421 121.346 119.950 -0.041 0.000 2.126 288 F HA -0.195 4.329 4.527 -0.005 0.000 0.299 288 F C 2.328 178.109 175.800 -0.031 0.000 1.096 288 F CA 1.475 59.480 58.000 0.008 0.000 1.255 288 F CB -0.151 38.917 39.000 0.113 0.000 0.997 288 F HN -0.090 nan 8.300 nan 0.000 0.479 289 Q N -0.113 119.715 119.800 0.048 0.000 2.079 289 Q HA -0.200 4.137 4.340 -0.005 0.000 0.200 289 Q C 1.907 177.853 176.000 -0.091 0.000 0.974 289 Q CA 1.821 57.596 55.803 -0.046 0.000 0.840 289 Q CB -0.184 28.555 28.738 0.001 0.000 0.898 289 Q HN 0.348 nan 8.270 nan 0.000 0.430 290 D N 0.060 120.429 120.400 -0.052 0.000 2.117 290 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 290 D C 1.673 177.907 176.300 -0.110 0.000 0.987 290 D CA 0.803 54.766 54.000 -0.062 0.000 0.829 290 D CB -0.019 40.761 40.800 -0.032 0.000 0.961 290 D HN 0.193 nan 8.370 nan 0.000 0.460 291 I N 1.187 121.672 120.570 -0.143 0.000 2.361 291 I HA -0.156 4.011 4.170 -0.005 0.000 0.251 291 I C 2.362 178.331 176.117 -0.248 0.000 1.133 291 I CA 0.524 61.716 61.300 -0.180 0.000 1.413 291 I CB -1.181 36.708 38.000 -0.185 0.000 1.073 291 I HN -0.128 nan 8.210 nan 0.000 0.424 292 A N 0.589 123.210 122.820 -0.332 0.000 1.969 292 A HA -0.155 4.162 4.320 -0.005 0.000 0.218 292 A C 2.459 179.929 177.584 -0.191 0.000 1.169 292 A CA 1.727 53.579 52.037 -0.309 0.000 0.635 292 A CB -0.657 18.126 19.000 -0.362 0.000 0.810 292 A HN 0.533 nan 8.150 nan 0.000 0.445 293 S N -0.805 114.793 115.700 -0.169 0.000 2.481 293 S HA -0.032 4.435 4.470 -0.005 0.000 0.231 293 S C 1.533 176.016 174.600 -0.195 0.000 0.996 293 S CA 1.275 59.372 58.200 -0.171 0.000 0.942 293 S CB -0.294 62.837 63.200 -0.114 0.000 0.768 293 S HN 0.205 nan 8.310 nan 0.000 0.520 294 V N 0.908 120.721 119.914 -0.168 0.000 2.825 294 V HA 0.056 4.173 4.120 -0.005 0.000 0.246 294 V C 2.504 178.502 176.094 -0.161 0.000 1.068 294 V CA 0.832 63.043 62.300 -0.147 0.000 1.088 294 V CB -0.158 31.598 31.823 -0.112 0.000 0.733 294 V HN 0.418 nan 8.190 nan 0.000 0.468 295 V N 0.905 120.717 119.914 -0.169 0.000 2.469 295 V HA -0.291 3.826 4.120 -0.005 0.000 0.251 295 V C 2.720 178.716 176.094 -0.164 0.000 1.064 295 V CA 2.070 64.284 62.300 -0.144 0.000 1.066 295 V CB -0.977 30.769 31.823 -0.129 0.000 0.667 295 V HN 0.568 nan 8.190 nan 0.000 0.461 296 A N -0.652 121.986 122.820 -0.303 0.000 1.972 296 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 296 A C 2.096 179.521 177.584 -0.265 0.000 1.169 296 A CA 1.358 53.096 52.037 -0.500 0.000 0.635 296 A CB -0.359 18.020 19.000 -1.035 0.000 0.810 296 A HN 0.423 nan 8.150 nan 0.000 0.446 297 L N 0.280 121.382 121.223 -0.203 0.000 2.395 297 L HA -0.063 4.274 4.340 -0.005 0.000 0.218 297 L C 2.660 179.463 176.870 -0.112 0.000 1.130 297 L CA 2.153 56.909 54.840 -0.139 0.000 0.826 297 L CB -1.335 40.652 42.059 -0.119 0.000 0.941 297 L HN 0.708 nan 8.230 nan 0.000 0.451 298 T N -4.169 110.315 114.554 -0.117 0.000 3.067 298 T HA -0.065 4.282 4.350 -0.005 0.000 0.261 298 T C 1.125 175.766 174.700 -0.098 0.000 1.110 298 T CA 0.008 62.043 62.100 -0.108 0.000 1.113 298 T CB -0.009 68.787 68.868 -0.120 0.000 0.917 298 T HN 0.194 nan 8.240 nan 0.000 0.499 299 K N 0.834 121.184 120.400 -0.083 0.000 3.069 299 K HA -0.156 4.161 4.320 -0.005 0.000 0.267 299 K C 0.097 176.666 176.600 -0.052 0.000 1.082 299 K CA 0.880 57.138 56.287 -0.048 0.000 0.782 299 K CB -2.041 30.433 32.500 -0.043 0.000 1.230 299 K HN 0.599 nan 8.250 nan 0.000 0.488 300 T N -1.497 113.004 114.554 -0.088 0.000 2.696 300 T HA 0.544 4.891 4.350 -0.005 0.000 0.291 300 T C -0.970 173.657 174.700 -0.121 0.000 1.095 300 T CA -0.809 61.197 62.100 -0.157 0.000 1.026 300 T CB 0.704 69.372 68.868 -0.334 0.000 1.390 300 T HN 0.207 nan 8.240 nan 0.000 0.513 301 Y N 0.433 120.744 120.300 0.018 0.000 2.260 301 Y HA 0.797 5.344 4.550 -0.005 0.000 0.339 301 Y C -0.099 175.778 175.900 -0.038 0.000 1.317 301 Y CA -0.970 57.093 58.100 -0.061 0.000 1.514 301 Y CB -0.037 38.388 38.460 -0.058 0.000 1.382 301 Y HN 0.779 nan 8.280 nan 0.000 0.581 302 A N 0.305 123.260 122.820 0.224 0.000 2.612 302 A HA 0.708 5.026 4.320 -0.005 0.000 0.293 302 A C -0.770 176.946 177.584 0.220 0.000 1.075 302 A CA -0.315 51.844 52.037 0.204 0.000 0.680 302 A CB 0.937 19.980 19.000 0.072 0.000 1.279 302 A HN 1.277 nan 8.150 nan 0.000 0.411 303 T N -1.358 113.323 114.554 0.211 0.000 2.916 303 T HA 0.906 5.253 4.350 -0.005 0.000 0.292 303 T C -0.345 174.471 174.700 0.193 0.000 1.055 303 T CA -0.150 62.047 62.100 0.161 0.000 1.009 303 T CB 1.844 70.730 68.868 0.029 0.000 1.118 303 T HN 2.241 nan 8.240 nan 0.000 0.497 304 A N 1.694 124.628 122.820 0.190 0.000 2.374 304 A HA 0.807 5.124 4.320 -0.005 0.000 0.305 304 A C -0.529 177.088 177.584 0.056 0.000 1.053 304 A CA -0.884 51.279 52.037 0.211 0.000 0.726 304 A CB 1.247 20.517 19.000 0.450 0.000 1.229 304 A HN 1.093 nan 8.150 nan 0.000 0.431 305 E N 1.751 121.965 120.200 0.022 0.000 2.408 305 E HA 0.622 4.969 4.350 -0.005 0.000 0.275 305 E C -3.084 173.492 176.600 -0.040 0.000 0.935 305 E CA -2.344 54.036 56.400 -0.034 0.000 0.775 305 E CB 1.867 31.535 29.700 -0.054 0.000 1.277 305 E HN 0.240 nan 8.360 nan 0.000 0.455 306 P HA -0.002 nan 4.420 nan 0.000 0.264 306 P C -0.953 176.303 177.300 -0.074 0.000 1.193 306 P CA -0.022 63.021 63.100 -0.096 0.000 0.763 306 P CB 0.019 31.631 31.700 -0.146 0.000 0.810 307 F N 5.161 125.018 119.950 -0.154 0.000 2.495 307 F HA 0.219 4.743 4.527 -0.005 0.000 0.365 307 F C -0.231 175.481 175.800 -0.148 0.000 1.090 307 F CA -0.241 57.668 58.000 -0.153 0.000 1.235 307 F CB 0.092 38.983 39.000 -0.182 0.000 1.119 307 F HN 0.137 nan 8.300 nan 0.000 0.562 308 I N 5.683 125.689 120.570 -0.940 0.000 2.321 308 I HA 0.092 4.260 4.170 -0.005 0.000 0.291 308 I C -0.226 175.306 176.117 -0.974 0.000 0.998 308 I CA -0.553 60.281 61.300 -0.777 0.000 1.227 308 I CB 0.953 38.627 38.000 -0.545 0.000 1.368 308 I HN 0.493 nan 8.210 nan 0.000 0.466 309 D N 6.094 126.169 120.400 -0.541 0.000 2.517 309 D HA 0.357 4.994 4.640 -0.005 0.000 0.220 309 D C 0.213 176.414 176.300 -0.165 0.000 1.158 309 D CA -0.063 53.779 54.000 -0.264 0.000 0.992 309 D CB 0.352 41.126 40.800 -0.043 0.000 1.058 309 D HN 0.609 nan 8.370 nan 0.000 0.516 310 A N 3.326 126.043 122.820 -0.171 0.000 2.371 310 A HA 0.198 4.515 4.320 -0.005 0.000 0.257 310 A C 1.363 178.946 177.584 -0.002 0.000 1.089 310 A CA -0.430 51.553 52.037 -0.089 0.000 0.794 310 A CB 0.789 19.746 19.000 -0.071 0.000 1.029 310 A HN 0.530 nan 8.150 nan 0.000 0.488 311 K N 0.103 120.499 120.400 -0.006 0.000 2.284 311 K HA 0.117 4.434 4.320 -0.005 0.000 0.198 311 K C -0.719 176.012 176.600 0.218 0.000 1.048 311 K CA 1.026 57.377 56.287 0.107 0.000 0.987 311 K CB 0.091 32.689 32.500 0.163 0.000 0.800 311 K HN 0.848 nan 8.250 nan 0.000 0.486 312 Y N -1.115 119.272 120.300 0.145 0.000 2.786 312 Y HA 0.259 4.806 4.550 -0.005 0.000 0.365 312 Y C -2.333 173.654 175.900 0.145 0.000 1.171 312 Y CA -2.170 56.002 58.100 0.120 0.000 1.214 312 Y CB 0.201 38.715 38.460 0.090 0.000 1.411 312 Y HN 0.053 nan 8.280 nan 0.000 0.485 313 D N 0.548 121.163 120.400 0.359 0.000 2.433 313 D HA 0.713 5.350 4.640 -0.005 0.000 0.236 313 D C -1.531 174.980 176.300 0.352 0.000 1.026 313 D CA -0.825 53.337 54.000 0.270 0.000 0.884 313 D CB 2.575 43.472 40.800 0.162 0.000 1.384 313 D HN 0.568 nan 8.370 nan 0.000 0.477 314 V N 0.605 120.695 119.914 0.293 0.000 2.769 314 V HA 0.595 4.712 4.120 -0.005 0.000 0.312 314 V C -0.397 175.789 176.094 0.153 0.000 1.061 314 V CA -0.944 61.485 62.300 0.216 0.000 0.931 314 V CB 1.816 33.746 31.823 0.178 0.000 1.010 314 V HN 0.618 nan 8.190 nan 0.000 0.433 315 R N 2.186 122.759 120.500 0.121 0.000 2.476 315 R HA 0.696 5.033 4.340 -0.005 0.000 0.305 315 R C -1.897 174.465 176.300 0.103 0.000 0.965 315 R CA -0.380 55.802 56.100 0.137 0.000 0.867 315 R CB 1.996 32.392 30.300 0.160 0.000 1.176 315 R HN 0.557 nan 8.270 nan 0.000 0.447 316 V N 5.638 125.619 119.914 0.111 0.000 2.347 316 V HA 0.233 4.350 4.120 -0.005 0.000 0.280 316 V C -0.013 176.185 176.094 0.172 0.000 1.021 316 V CA -0.576 61.783 62.300 0.097 0.000 0.847 316 V CB 1.312 33.201 31.823 0.111 0.000 0.990 316 V HN 0.745 nan 8.190 nan 0.000 0.444 317 Q N 4.108 124.006 119.800 0.164 0.000 2.257 317 Q HA 0.723 5.060 4.340 -0.005 0.000 0.262 317 Q C -0.905 175.152 176.000 0.095 0.000 0.997 317 Q CA -1.024 54.866 55.803 0.144 0.000 0.873 317 Q CB 2.643 31.470 28.738 0.148 0.000 1.312 317 Q HN 0.602 nan 8.270 nan 0.000 0.450 318 K N 3.089 123.502 120.400 0.021 0.000 2.578 318 K HA 0.429 4.746 4.320 -0.005 0.000 0.250 318 K C -1.693 174.838 176.600 -0.116 0.000 0.955 318 K CA -0.502 55.691 56.287 -0.156 0.000 0.825 318 K CB 1.260 33.646 32.500 -0.190 0.000 1.151 318 K HN 0.790 nan 8.250 nan 0.000 0.432 319 I N 5.190 125.676 120.570 -0.139 0.000 2.428 319 I HA 0.271 4.438 4.170 -0.005 0.000 0.279 319 I C 0.898 176.953 176.117 -0.102 0.000 1.040 319 I CA -0.192 61.064 61.300 -0.074 0.000 1.171 319 I CB 1.165 39.150 38.000 -0.025 0.000 1.312 319 I HN 1.097 nan 8.210 nan 0.000 0.470 320 G N 5.511 114.258 108.800 -0.089 0.000 2.889 320 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.308 320 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.308 320 G C 0.657 175.475 174.900 -0.136 0.000 1.248 320 G CA 0.156 45.211 45.100 -0.075 0.000 0.982 320 G HN 0.499 nan 8.290 nan 0.000 0.571 321 Q N 1.027 120.749 119.800 -0.130 0.000 2.164 321 Q HA 0.218 4.555 4.340 -0.005 0.000 0.226 321 Q C 0.534 176.429 176.000 -0.176 0.000 0.813 321 Q CA -0.149 55.570 55.803 -0.140 0.000 0.978 321 Q CB 0.505 29.240 28.738 -0.005 0.000 1.149 321 Q HN 0.602 nan 8.270 nan 0.000 0.489 322 N N 0.589 119.173 118.700 -0.193 0.000 2.419 322 N HA 0.151 4.888 4.740 -0.005 0.000 0.264 322 N C -1.349 174.054 175.510 -0.178 0.000 1.031 322 N CA 0.024 53.019 53.050 -0.092 0.000 0.951 322 N CB 0.570 39.033 38.487 -0.040 0.000 1.101 322 N HN -0.143 nan 8.380 nan 0.000 0.488 323 Y N 1.977 122.280 120.300 0.005 0.000 2.446 323 Y HA 0.493 5.040 4.550 -0.005 0.000 0.338 323 Y C 0.311 176.197 175.900 -0.024 0.000 1.055 323 Y CA -0.611 57.495 58.100 0.009 0.000 1.101 323 Y CB 1.673 40.141 38.460 0.013 0.000 1.221 323 Y HN 0.226 nan 8.280 nan 0.000 0.460 324 K N 1.173 121.654 120.400 0.136 0.000 2.536 324 K HA 0.895 5.213 4.320 -0.005 0.000 0.269 324 K C -1.636 174.934 176.600 -0.051 0.000 0.965 324 K CA -1.205 55.072 56.287 -0.016 0.000 0.860 324 K CB 2.871 35.365 32.500 -0.010 0.000 1.423 324 K HN 0.694 nan 8.250 nan 0.000 0.438 325 A N 1.798 124.470 122.820 -0.247 0.000 2.398 325 A HA 0.725 5.042 4.320 -0.005 0.000 0.301 325 A C -1.966 175.382 177.584 -0.393 0.000 1.041 325 A CA -0.531 51.376 52.037 -0.217 0.000 0.711 325 A CB 0.756 19.652 19.000 -0.173 0.000 1.240 325 A HN 0.591 nan 8.150 nan 0.000 0.420 326 Y N 0.651 120.942 120.300 -0.016 0.000 2.462 326 Y HA 0.638 5.185 4.550 -0.005 0.000 0.346 326 Y C 0.045 175.946 175.900 0.002 0.000 0.976 326 Y CA -0.556 57.547 58.100 0.006 0.000 1.044 326 Y CB 2.541 41.020 38.460 0.032 0.000 1.230 326 Y HN 0.716 nan 8.280 nan 0.000 0.455 327 M N 4.063 123.755 119.600 0.154 0.000 2.167 327 M HA 0.515 4.992 4.480 -0.005 0.000 0.333 327 M C -1.168 175.191 176.300 0.099 0.000 1.030 327 M CA -0.668 54.673 55.300 0.068 0.000 0.963 327 M CB 0.885 33.406 32.600 -0.131 0.000 1.589 327 M HN 0.750 nan 8.290 nan 0.000 0.431 328 R N 2.849 123.438 120.500 0.148 0.000 2.310 328 R HA 0.435 4.772 4.340 -0.005 0.000 0.324 328 R C -0.568 175.833 176.300 0.168 0.000 0.955 328 R CA -0.137 56.041 56.100 0.129 0.000 0.830 328 R CB 1.592 31.965 30.300 0.121 0.000 1.154 328 R HN 0.795 nan 8.270 nan 0.000 0.458 345 E N 2.913 123.192 120.200 0.131 0.000 2.278 345 E HA 0.289 4.636 4.350 -0.005 0.000 0.272 345 E C -1.347 175.353 176.600 0.166 0.000 0.890 345 E CA -0.615 55.860 56.400 0.126 0.000 0.770 345 E CB 2.981 32.701 29.700 0.033 0.000 1.212 345 E HN 0.466 nan 8.360 nan 0.000 0.415 346 Q N 3.680 123.574 119.800 0.156 0.000 2.373 346 Q HA 0.367 4.704 4.340 -0.005 0.000 0.255 346 Q C -0.527 175.405 176.000 -0.113 0.000 0.980 346 Q CA -0.155 55.563 55.803 -0.141 0.000 0.882 346 Q CB 0.641 29.260 28.738 -0.199 0.000 1.249 346 Q HN 0.617 nan 8.270 nan 0.000 0.438 347 I N -0.767 119.703 120.570 -0.166 0.000 3.108 347 I HA 0.819 4.986 4.170 -0.005 0.000 0.312 347 I C -0.784 175.286 176.117 -0.078 0.000 1.095 347 I CA -1.475 59.774 61.300 -0.084 0.000 1.000 347 I CB 1.809 39.784 38.000 -0.041 0.000 1.229 347 I HN 0.659 nan 8.210 nan 0.000 0.454 348 A N 4.253 127.049 122.820 -0.040 0.000 2.407 348 A HA 0.500 4.817 4.320 -0.005 0.000 0.248 348 A C 0.270 177.857 177.584 0.005 0.000 1.082 348 A CA -0.420 51.593 52.037 -0.039 0.000 0.785 348 A CB 0.312 19.284 19.000 -0.047 0.000 1.020 348 A HN 0.704 nan 8.150 nan 0.000 0.489 349 M N 1.557 121.149 119.600 -0.014 0.000 2.226 349 M HA 0.273 4.751 4.480 -0.005 0.000 0.324 349 M C 0.791 177.048 176.300 -0.071 0.000 1.112 349 M CA 0.500 55.809 55.300 0.014 0.000 1.176 349 M CB 0.764 33.333 32.600 -0.051 0.000 1.430 349 M HN 0.978 nan 8.290 nan 0.000 0.462 350 S N -0.027 115.589 115.700 -0.140 0.000 2.661 350 S HA 0.462 4.929 4.470 -0.005 0.000 0.285 350 S C 0.105 174.544 174.600 -0.269 0.000 1.138 350 S CA -0.850 57.183 58.200 -0.280 0.000 0.855 350 S CB 1.568 64.451 63.200 -0.527 0.000 1.136 350 S HN 0.593 nan 8.310 nan 0.000 0.484 351 D N 0.232 120.483 120.400 -0.247 0.000 2.269 351 D HA 0.002 4.639 4.640 -0.005 0.000 0.208 351 D C 1.781 177.943 176.300 -0.230 0.000 0.963 351 D CA 0.629 54.507 54.000 -0.203 0.000 0.864 351 D CB -0.145 40.566 40.800 -0.148 0.000 0.936 351 D HN 0.581 nan 8.370 nan 0.000 0.505 352 R N -0.163 120.126 120.500 -0.352 0.000 2.061 352 R HA -0.174 4.163 4.340 -0.005 0.000 0.230 352 R C 2.046 177.943 176.300 -0.671 0.000 1.140 352 R CA 1.196 57.019 56.100 -0.461 0.000 0.940 352 R CB -0.256 29.685 30.300 -0.597 0.000 0.839 352 R HN 0.083 nan 8.270 nan 0.000 0.429 353 Y N 1.117 120.966 120.300 -0.751 0.000 2.165 353 Y HA -0.207 4.340 4.550 -0.005 0.000 0.286 353 Y C 2.335 178.068 175.900 -0.278 0.000 1.155 353 Y CA 1.422 59.085 58.100 -0.728 0.000 1.164 353 Y CB -0.768 37.432 38.460 -0.432 0.000 0.978 353 Y HN 0.163 nan 8.280 nan 0.000 0.513 354 K N 0.122 120.478 120.400 -0.074 0.000 2.103 354 K HA -0.208 4.109 4.320 -0.005 0.000 0.207 354 K C 2.067 178.708 176.600 0.070 0.000 1.048 354 K CA 1.320 57.559 56.287 -0.081 0.000 0.930 354 K CB -0.434 31.889 32.500 -0.295 0.000 0.716 354 K HN 0.249 nan 8.250 nan 0.000 0.444 355 L N 0.231 121.483 121.223 0.049 0.000 2.141 355 L HA -0.095 4.242 4.340 -0.005 0.000 0.209 355 L C 1.649 178.756 176.870 0.395 0.000 1.094 355 L CA 1.411 56.352 54.840 0.170 0.000 0.763 355 L CB -0.456 41.688 42.059 0.140 0.000 0.908 355 L HN 0.278 nan 8.230 nan 0.000 0.437 356 W N -0.536 120.921 121.300 0.260 0.000 2.353 356 W HA -0.079 4.578 4.660 -0.005 0.000 0.319 356 W C 2.632 179.342 176.519 0.318 0.000 1.207 356 W CA 1.307 58.861 57.345 0.348 0.000 1.291 356 W CB -1.375 28.227 29.460 0.237 0.000 1.159 356 W HN -0.074 nan 8.180 nan 0.000 0.478 357 V N 0.438 120.660 119.914 0.514 0.000 2.548 357 V HA -0.216 3.901 4.120 -0.005 0.000 0.249 357 V C 1.951 178.230 176.094 0.308 0.000 1.055 357 V CA 1.988 64.516 62.300 0.379 0.000 1.065 357 V CB -0.730 31.306 31.823 0.354 0.000 0.681 357 V HN 0.010 nan 8.190 nan 0.000 0.462 358 D N 0.417 121.004 120.400 0.312 0.000 2.117 358 D HA -0.127 4.511 4.640 -0.005 0.000 0.198 358 D C 2.400 178.796 176.300 0.160 0.000 0.982 358 D CA 2.030 56.172 54.000 0.236 0.000 0.828 358 D CB -0.335 40.592 40.800 0.212 0.000 0.967 358 D HN 0.606 nan 8.370 nan 0.000 0.464 359 T N -0.929 113.722 114.554 0.161 0.000 2.674 359 T HA -0.177 4.171 4.350 -0.005 0.000 0.265 359 T C 2.440 177.160 174.700 0.033 0.000 1.039 359 T CA 1.273 63.399 62.100 0.045 0.000 1.150 359 T CB -1.061 67.771 68.868 -0.060 0.000 0.864 359 T HN 0.126 nan 8.240 nan 0.000 0.427 360 C N 2.472 121.852 119.300 0.135 0.000 2.413 360 C HA -0.025 4.432 4.460 -0.005 0.000 0.277 360 C C 3.427 178.495 174.990 0.130 0.000 1.265 360 C CA 1.137 60.238 59.018 0.138 0.000 1.752 360 C CB -1.573 26.318 27.740 0.252 0.000 1.998 360 C HN 0.837 nan 8.230 nan 0.000 0.489 361 S N 0.708 116.492 115.700 0.141 0.000 2.537 361 S HA -0.123 4.344 4.470 -0.005 0.000 0.240 361 S C 1.315 175.970 174.600 0.092 0.000 0.981 361 S CA 1.300 59.573 58.200 0.121 0.000 0.948 361 S CB -0.615 62.649 63.200 0.106 0.000 0.759 361 S HN 0.758 nan 8.310 nan 0.000 0.531 362 E N 0.907 121.142 120.200 0.058 0.000 2.400 362 E HA 0.223 4.570 4.350 -0.005 0.000 0.195 362 E C 0.874 177.479 176.600 0.007 0.000 1.012 362 E CA -0.011 56.407 56.400 0.031 0.000 0.875 362 E CB -0.005 29.695 29.700 0.001 0.000 0.859 362 E HN 0.831 nan 8.360 nan 0.000 0.498 363 I N -1.639 118.911 120.570 -0.034 0.000 2.836 363 I HA -0.017 4.150 4.170 -0.005 0.000 0.285 363 I C -0.277 175.844 176.117 0.007 0.000 1.174 363 I CA -0.512 60.675 61.300 -0.187 0.000 1.405 363 I CB 0.050 37.790 38.000 -0.433 0.000 1.385 363 I HN -0.012 nan 8.210 nan 0.000 0.594 364 F N 3.672 123.716 119.950 0.156 0.000 3.100 364 F HA -0.153 4.371 4.527 -0.005 0.000 0.283 364 F C 1.470 177.433 175.800 0.270 0.000 0.900 364 F CA 1.157 59.312 58.000 0.258 0.000 1.010 364 F CB -2.202 36.972 39.000 0.290 0.000 1.029 364 F HN 1.093 nan 8.300 nan 0.000 0.637 365 G N -1.688 107.277 108.800 0.275 0.000 2.176 365 G HA2 0.329 4.286 3.960 -0.005 0.000 0.253 365 G HA3 0.329 4.286 3.960 -0.005 0.000 0.253 365 G C 0.972 175.958 174.900 0.142 0.000 0.979 365 G CA 0.671 45.877 45.100 0.177 0.000 0.641 365 G HN 2.359 nan 8.290 nan 0.000 0.530 366 G N -1.148 107.747 108.800 0.158 0.000 3.055 366 G HA2 0.320 4.277 3.960 -0.005 0.000 0.685 366 G HA3 0.320 4.277 3.960 -0.005 0.000 0.685 366 G C -0.609 174.369 174.900 0.129 0.000 1.212 366 G CA -0.319 44.853 45.100 0.120 0.000 0.822 366 G HN 1.219 nan 8.290 nan 0.000 0.610 367 L N 2.741 124.029 121.223 0.107 0.000 2.294 367 L HA 0.382 4.719 4.340 -0.005 0.000 0.283 367 L C 0.729 177.625 176.870 0.044 0.000 1.015 367 L CA -1.054 53.829 54.840 0.073 0.000 0.831 367 L CB 1.401 43.508 42.059 0.079 0.000 1.217 367 L HN 0.593 nan 8.230 nan 0.000 0.420 368 D N 3.033 123.453 120.400 0.032 0.000 2.178 368 D HA 0.029 4.666 4.640 -0.005 0.000 0.202 368 D C 0.577 176.878 176.300 0.002 0.000 0.974 368 D CA 1.564 55.577 54.000 0.022 0.000 0.841 368 D CB 0.671 41.494 40.800 0.037 0.000 0.953 368 D HN 0.369 nan 8.370 nan 0.000 0.478 369 I N 0.663 121.231 120.570 -0.003 0.000 2.466 369 I HA 0.286 4.453 4.170 -0.005 0.000 0.289 369 I C -0.221 175.899 176.117 0.004 0.000 1.026 369 I CA -0.664 60.633 61.300 -0.004 0.000 1.078 369 I CB 2.328 40.323 38.000 -0.009 0.000 1.249 369 I HN 0.076 nan 8.210 nan 0.000 0.429 370 C N 3.809 123.131 119.300 0.036 0.000 3.275 370 C HA 0.981 5.439 4.460 -0.005 0.000 0.340 370 C C -1.201 173.861 174.990 0.120 0.000 1.366 370 C CA -0.485 58.583 59.018 0.083 0.000 1.227 370 C CB 1.137 28.947 27.740 0.116 0.000 1.512 370 C HN 1.076 nan 8.230 nan 0.000 0.461 371 A N 0.474 123.393 122.820 0.165 0.000 2.606 371 A HA 0.875 5.192 4.320 -0.005 0.000 0.293 371 A C -1.571 176.137 177.584 0.206 0.000 1.082 371 A CA -0.458 51.686 52.037 0.179 0.000 0.685 371 A CB 1.428 20.524 19.000 0.159 0.000 1.284 371 A HN 1.944 nan 8.150 nan 0.000 0.408 372 V N 1.105 121.145 119.914 0.210 0.000 2.487 372 V HA 0.507 4.624 4.120 -0.005 0.000 0.298 372 V C -0.377 175.810 176.094 0.155 0.000 1.028 372 V CA -0.413 61.999 62.300 0.187 0.000 0.860 372 V CB 1.523 33.482 31.823 0.227 0.000 0.991 372 V HN 0.945 nan 8.190 nan 0.000 0.427 373 E N 2.732 122.995 120.200 0.106 0.000 2.156 373 E HA 0.747 5.095 4.350 -0.005 0.000 0.279 373 E C -0.391 176.225 176.600 0.027 0.000 0.965 373 E CA -0.107 56.350 56.400 0.096 0.000 0.789 373 E CB 1.699 31.465 29.700 0.110 0.000 1.098 373 E HN 0.939 nan 8.360 nan 0.000 0.397 374 A N 4.301 127.154 122.820 0.056 0.000 2.374 374 A HA 0.555 4.872 4.320 -0.005 0.000 0.305 374 A C -1.241 176.397 177.584 0.090 0.000 1.053 374 A CA -0.701 51.335 52.037 -0.001 0.000 0.726 374 A CB 0.751 19.699 19.000 -0.087 0.000 1.229 374 A HN 0.604 nan 8.150 nan 0.000 0.431 375 L N 2.084 123.346 121.223 0.065 0.000 2.292 375 L HA 0.356 4.694 4.340 -0.005 0.000 0.284 375 L C -0.111 176.795 176.870 0.059 0.000 1.065 375 L CA -0.586 54.290 54.840 0.061 0.000 0.806 375 L CB 1.191 43.261 42.059 0.018 0.000 1.175 375 L HN 0.883 nan 8.230 nan 0.000 0.431 376 H N 2.182 121.143 119.070 -0.183 0.000 2.641 376 H HA 0.388 4.941 4.556 -0.005 0.000 0.295 376 H C 0.404 175.587 175.328 -0.241 0.000 1.070 376 H CA -0.312 55.553 56.048 -0.305 0.000 1.257 376 H CB 1.042 30.284 29.762 -0.867 0.000 1.393 376 H HN 0.694 nan 8.280 nan 0.000 0.464 377 G N 3.237 111.853 108.800 -0.307 0.000 2.664 377 G HA2 -0.031 3.927 3.960 -0.005 0.000 0.242 377 G HA3 -0.031 3.927 3.960 -0.005 0.000 0.242 377 G C 0.423 175.219 174.900 -0.174 0.000 1.225 377 G CA -0.623 44.374 45.100 -0.172 0.000 0.849 377 G HN 0.771 nan 8.290 nan 0.000 0.581 378 K N -0.337 120.025 120.400 -0.063 0.000 2.432 378 K HA -0.033 4.285 4.320 -0.005 0.000 0.196 378 K C 1.232 177.832 176.600 0.001 0.000 1.038 378 K CA 1.002 57.292 56.287 0.004 0.000 0.986 378 K CB 0.261 32.776 32.500 0.025 0.000 0.782 378 K HN 0.631 nan 8.250 nan 0.000 0.485 379 D N -0.883 119.494 120.400 -0.037 0.000 2.328 379 D HA 0.041 4.678 4.640 -0.005 0.000 0.221 379 D C 1.036 177.306 176.300 -0.049 0.000 1.072 379 D CA 0.518 54.504 54.000 -0.023 0.000 0.850 379 D CB 0.326 41.115 40.800 -0.017 0.000 0.922 379 D HN 0.188 nan 8.370 nan 0.000 0.516 380 G N 0.325 109.056 108.800 -0.115 0.000 2.175 380 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.244 380 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.244 380 G C 0.314 175.031 174.900 -0.305 0.000 0.982 380 G CA -0.177 44.845 45.100 -0.130 0.000 0.641 380 G HN 0.442 nan 8.290 nan 0.000 0.527 381 R N 0.770 121.067 120.500 -0.339 0.000 2.459 381 R HA 0.482 4.819 4.340 -0.005 0.000 0.281 381 R C -0.820 175.148 176.300 -0.553 0.000 1.050 381 R CA -0.530 55.351 56.100 -0.365 0.000 1.055 381 R CB 0.624 30.738 30.300 -0.311 0.000 1.045 381 R HN 0.151 nan 8.270 nan 0.000 0.495 382 D N 1.249 121.382 120.400 -0.445 0.000 2.181 382 D HA 0.281 4.918 4.640 -0.005 0.000 0.248 382 D C -0.494 175.431 176.300 -0.625 0.000 1.020 382 D CA -0.109 53.706 54.000 -0.308 0.000 0.891 382 D CB 1.318 42.172 40.800 0.090 0.000 1.187 382 D HN 0.437 nan 8.370 nan 0.000 0.443 383 H N 1.594 120.569 119.070 -0.157 0.000 3.078 383 H HA 0.315 4.868 4.556 -0.005 0.000 0.319 383 H C -0.103 175.078 175.328 -0.246 0.000 0.995 383 H CA -0.399 55.531 56.048 -0.196 0.000 1.417 383 H CB 1.143 30.817 29.762 -0.146 0.000 1.598 383 H HN 0.220 nan 8.280 nan 0.000 0.515 384 I N 4.960 125.341 120.570 -0.315 0.000 2.452 384 I HA -0.010 4.157 4.170 -0.005 0.000 0.287 384 I C 1.738 177.777 176.117 -0.130 0.000 1.079 384 I CA 0.211 61.275 61.300 -0.392 0.000 1.387 384 I CB 0.625 38.155 38.000 -0.784 0.000 1.404 384 I HN 0.624 nan 8.210 nan 0.000 0.522 385 I N 2.294 122.853 120.570 -0.018 0.000 4.181 385 I HA 0.446 4.613 4.170 -0.005 0.000 0.331 385 I C 0.391 176.622 176.117 0.190 0.000 1.312 385 I CA 0.078 61.450 61.300 0.121 0.000 1.146 385 I CB 0.480 38.533 38.000 0.089 0.000 1.074 385 I HN 0.606 nan 8.210 nan 0.000 0.402 386 E N 0.751 121.028 120.200 0.127 0.000 2.389 386 E HA 0.414 4.761 4.350 -0.005 0.000 0.281 386 E C -2.006 174.691 176.600 0.162 0.000 1.072 386 E CA -0.689 55.817 56.400 0.177 0.000 0.845 386 E CB 3.160 32.967 29.700 0.177 0.000 1.239 386 E HN -0.034 nan 8.360 nan 0.000 0.434 387 V N 3.702 123.745 119.914 0.216 0.000 2.588 387 V HA 0.752 4.869 4.120 -0.005 0.000 0.304 387 V C -0.930 175.414 176.094 0.417 0.000 1.042 387 V CA -0.235 62.230 62.300 0.276 0.000 0.877 387 V CB 1.499 33.490 31.823 0.279 0.000 0.996 387 V HN 0.560 nan 8.190 nan 0.000 0.425 388 V N 4.247 124.393 119.914 0.386 0.000 2.815 388 V HA 1.049 5.166 4.120 -0.005 0.000 0.314 388 V C 0.472 176.721 176.094 0.258 0.000 1.064 388 V CA 0.328 62.870 62.300 0.403 0.000 0.952 388 V CB 1.194 33.179 31.823 0.270 0.000 1.020 388 V HN 1.047 nan 8.190 nan 0.000 0.439 389 G N 1.366 110.205 108.800 0.065 0.000 2.773 389 G HA2 0.369 4.326 3.960 -0.005 0.000 0.186 389 G HA3 0.369 4.326 3.960 -0.005 0.000 0.186 389 G C 1.001 175.838 174.900 -0.105 0.000 1.411 389 G CA 0.151 45.102 45.100 -0.249 0.000 1.054 389 G HN 1.491 nan 8.290 nan 0.000 0.579 390 S N -0.550 115.068 115.700 -0.137 0.000 2.537 390 S HA -0.121 4.346 4.470 -0.005 0.000 0.240 390 S C 1.964 176.519 174.600 -0.076 0.000 0.981 390 S CA 1.546 59.698 58.200 -0.081 0.000 0.948 390 S CB -0.342 62.808 63.200 -0.083 0.000 0.759 390 S HN 0.847 nan 8.310 nan 0.000 0.531 391 S N 1.477 117.122 115.700 -0.090 0.000 2.548 391 S HA 0.223 4.691 4.470 -0.005 0.000 0.215 391 S C 0.861 175.400 174.600 -0.102 0.000 0.976 391 S CA -0.407 57.695 58.200 -0.163 0.000 0.908 391 S CB -0.904 62.053 63.200 -0.405 0.000 0.781 391 S HN 0.762 nan 8.310 nan 0.000 0.519 392 M N 2.399 121.992 119.600 -0.012 0.000 2.286 392 M HA 0.242 4.719 4.480 -0.005 0.000 0.365 392 M C -2.444 173.875 176.300 0.032 0.000 1.443 392 M CA -0.976 54.348 55.300 0.041 0.000 0.951 392 M CB -0.466 32.177 32.600 0.071 0.000 1.961 392 M HN -0.065 nan 8.290 nan 0.000 0.468 393 P HA 0.205 nan 4.420 nan 0.000 0.272 393 P C -1.054 176.261 177.300 0.025 0.000 1.223 393 P CA -0.210 62.909 63.100 0.031 0.000 0.784 393 P CB 0.703 32.422 31.700 0.032 0.000 0.923 394 L N 3.410 124.643 121.223 0.015 0.000 2.292 394 L HA 0.483 4.821 4.340 -0.005 0.000 0.284 394 L C 0.849 177.686 176.870 -0.056 0.000 1.065 394 L CA -0.595 54.244 54.840 -0.002 0.000 0.806 394 L CB 0.343 42.403 42.059 0.002 0.000 1.175 394 L HN 0.377 nan 8.230 nan 0.000 0.431 395 I N -0.508 119.987 120.570 -0.126 0.000 3.145 395 I HA 0.998 5.165 4.170 -0.005 0.000 0.313 395 I C 0.399 176.259 176.117 -0.430 0.000 1.122 395 I CA -0.539 60.609 61.300 -0.254 0.000 0.987 395 I CB 2.108 39.926 38.000 -0.303 0.000 1.236 395 I HN 0.690 nan 8.210 nan 0.000 0.453 396 G N 2.544 111.095 108.800 -0.416 0.000 2.568 396 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.222 396 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.222 396 G C -0.372 174.459 174.900 -0.114 0.000 1.321 396 G CA 0.254 45.149 45.100 -0.342 0.000 0.893 396 G HN 0.825 nan 8.290 nan 0.000 0.569 397 D N 0.574 120.947 120.400 -0.044 0.000 2.358 397 D HA 0.189 4.826 4.640 -0.005 0.000 0.224 397 D C 0.816 176.919 176.300 -0.328 0.000 1.123 397 D CA 0.243 54.142 54.000 -0.169 0.000 0.833 397 D CB -0.031 40.642 40.800 -0.212 0.000 0.946 397 D HN 0.477 nan 8.370 nan 0.000 0.505 398 H N -0.170 118.948 119.070 0.080 0.000 2.885 398 H HA 0.184 4.737 4.556 -0.004 0.000 0.254 398 H C 1.327 176.685 175.328 0.049 0.000 1.185 398 H CA -0.073 56.026 56.048 0.085 0.000 1.029 398 H CB 0.799 30.649 29.762 0.146 0.000 1.743 398 H HN 0.160 nan 8.280 nan 0.000 0.632 399 Q N 0.607 120.454 119.800 0.079 0.000 2.077 399 Q HA -0.199 4.139 4.340 -0.005 0.000 0.206 399 Q C 1.489 177.498 176.000 0.014 0.000 0.989 399 Q CA 2.176 57.994 55.803 0.024 0.000 0.853 399 Q CB 0.117 28.839 28.738 -0.027 0.000 0.907 399 Q HN 0.378 nan 8.270 nan 0.000 0.418 400 D N 0.280 120.703 120.400 0.038 0.000 2.123 400 D HA -0.218 4.419 4.640 -0.005 0.000 0.196 400 D C 1.843 178.201 176.300 0.097 0.000 0.992 400 D CA 1.279 55.327 54.000 0.079 0.000 0.833 400 D CB 0.058 40.913 40.800 0.092 0.000 0.954 400 D HN 0.239 nan 8.370 nan 0.000 0.455 401 E N -0.209 120.059 120.200 0.113 0.000 2.077 401 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 401 E C 1.365 178.007 176.600 0.069 0.000 0.989 401 E CA 1.172 57.637 56.400 0.108 0.000 0.800 401 E CB 0.045 29.839 29.700 0.156 0.000 0.746 401 E HN 0.311 nan 8.360 nan 0.000 0.452 402 D N 0.601 121.043 120.400 0.069 0.000 2.144 402 D HA -0.140 4.497 4.640 -0.005 0.000 0.199 402 D C 1.813 178.125 176.300 0.019 0.000 0.984 402 D CA 1.046 55.077 54.000 0.050 0.000 0.834 402 D CB -0.044 40.795 40.800 0.066 0.000 0.955 402 D HN 0.171 nan 8.370 nan 0.000 0.465 403 K N 0.275 120.633 120.400 -0.069 0.000 2.097 403 K HA -0.098 4.219 4.320 -0.005 0.000 0.206 403 K C 2.236 178.780 176.600 -0.095 0.000 1.049 403 K CA 0.851 57.004 56.287 -0.224 0.000 0.933 403 K CB -0.014 31.971 32.500 -0.858 0.000 0.717 403 K HN 0.206 nan 8.250 nan 0.000 0.442 404 Q N 0.459 120.258 119.800 -0.002 0.000 2.167 404 Q HA -0.060 4.277 4.340 -0.005 0.000 0.202 404 Q C 2.080 178.080 176.000 0.000 0.000 0.970 404 Q CA 0.892 56.719 55.803 0.040 0.000 0.855 404 Q CB 0.017 28.798 28.738 0.071 0.000 0.911 404 Q HN 0.294 nan 8.270 nan 0.000 0.438 405 L N 0.133 121.364 121.223 0.014 0.000 2.093 405 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 405 L C 2.190 179.065 176.870 0.009 0.000 1.085 405 L CA 0.852 55.697 54.840 0.008 0.000 0.755 405 L CB -0.209 41.858 42.059 0.013 0.000 0.904 405 L HN 0.254 nan 8.230 nan 0.000 0.435 406 I N -1.130 119.464 120.570 0.040 0.000 2.252 406 I HA -0.233 3.934 4.170 -0.005 0.000 0.245 406 I C 2.429 178.557 176.117 0.019 0.000 1.102 406 I CA 0.788 62.123 61.300 0.058 0.000 1.385 406 I CB -0.154 37.936 38.000 0.151 0.000 1.064 406 I HN -0.002 nan 8.210 nan 0.000 0.414 407 V N 0.878 120.753 119.914 -0.064 0.000 2.287 407 V HA -0.346 3.771 4.120 -0.005 0.000 0.248 407 V C 2.503 178.508 176.094 -0.148 0.000 1.053 407 V CA 2.311 64.382 62.300 -0.381 0.000 1.027 407 V CB -0.694 30.780 31.823 -0.583 0.000 0.646 407 V HN 0.509 nan 8.190 nan 0.000 0.447 408 E N -0.137 120.013 120.200 -0.083 0.000 2.058 408 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 408 E C 2.197 178.784 176.600 -0.021 0.000 0.997 408 E CA 1.727 58.104 56.400 -0.039 0.000 0.801 408 E CB -0.171 29.514 29.700 -0.026 0.000 0.746 408 E HN 0.443 nan 8.360 nan 0.000 0.450 409 L N 0.604 121.818 121.223 -0.014 0.000 2.046 409 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 409 L C 2.213 179.067 176.870 -0.027 0.000 1.077 409 L CA 1.494 56.327 54.840 -0.012 0.000 0.747 409 L CB -0.738 41.320 42.059 -0.001 0.000 0.896 409 L HN 0.046 nan 8.230 nan 0.000 0.432 410 V N -0.957 118.954 119.914 -0.006 0.000 2.358 410 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 410 V C 2.606 178.592 176.094 -0.180 0.000 1.047 410 V CA 1.533 63.782 62.300 -0.086 0.000 1.035 410 V CB -0.399 31.477 31.823 0.087 0.000 0.658 410 V HN 0.358 nan 8.190 nan 0.000 0.452 411 V N 0.696 120.605 119.914 -0.008 0.000 2.332 411 V HA -0.267 3.851 4.120 -0.005 0.000 0.248 411 V C 2.348 178.369 176.094 -0.122 0.000 1.055 411 V CA 2.187 64.462 62.300 -0.041 0.000 1.038 411 V CB -0.867 30.977 31.823 0.034 0.000 0.651 411 V HN 0.563 nan 8.190 nan 0.000 0.450 412 N N -0.018 118.627 118.700 -0.091 0.000 2.120 412 N HA -0.125 4.612 4.740 -0.005 0.000 0.188 412 N C 1.856 177.302 175.510 -0.108 0.000 1.024 412 N CA 1.048 54.048 53.050 -0.083 0.000 0.852 412 N CB -0.301 38.161 38.487 -0.043 0.000 1.003 412 N HN 0.319 nan 8.380 nan 0.000 0.424 413 K N 0.692 121.006 120.400 -0.144 0.000 2.097 413 K HA 0.052 4.369 4.320 -0.005 0.000 0.205 413 K C 1.991 178.451 176.600 -0.234 0.000 1.050 413 K CA 0.674 56.886 56.287 -0.126 0.000 0.938 413 K CB -0.266 32.193 32.500 -0.068 0.000 0.718 413 K HN 0.311 nan 8.250 nan 0.000 0.442 414 M N 0.121 119.432 119.600 -0.482 0.000 2.229 414 M HA -0.113 4.364 4.480 -0.005 0.000 0.264 414 M C 1.846 178.034 176.300 -0.186 0.000 1.063 414 M CA 1.338 56.391 55.300 -0.412 0.000 1.114 414 M CB -0.377 31.948 32.600 -0.458 0.000 1.387 414 M HN 0.007 nan 8.290 nan 0.000 0.420 415 T N 0.678 115.114 114.554 -0.196 0.000 2.849 415 T HA -0.146 4.202 4.350 -0.005 0.000 0.270 415 T C 0.670 175.294 174.700 -0.127 0.000 1.066 415 T CA 0.965 62.923 62.100 -0.237 0.000 1.130 415 T CB -0.242 68.473 68.868 -0.256 0.000 0.864 415 T HN 0.507 nan 8.240 nan 0.000 0.481 416 Q N 1.290 121.060 119.800 -0.051 0.000 2.681 416 Q HA 0.606 4.943 4.340 -0.005 0.000 0.222 416 Q C -0.252 175.778 176.000 0.050 0.000 1.258 416 Q CA -0.477 55.337 55.803 0.017 0.000 1.014 416 Q CB 0.415 29.172 28.738 0.032 0.000 1.384 416 Q HN 0.416 nan 8.270 nan 0.000 0.570 417 A N 0.000 122.851 122.820 0.052 0.000 2.254 417 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 417 A CA 0.000 52.078 52.037 0.068 0.000 0.836 417 A CB 0.000 19.056 19.000 0.094 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486