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 1aux_1_A DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEVLRNG VKVVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SINSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLINQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATTEPFIDAK DATA SEQUENCE YDVRIQKIGQ NYKAYMRTXX XXXXXXXXXX XXLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMAQA 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 0.000 177.598 177.584 0.024 0.000 1.274 112 A CA 0.000 52.049 52.037 0.020 0.000 0.836 112 A CB 0.000 19.013 19.000 0.021 0.000 0.831 113 A N 0.989 123.821 122.820 0.020 0.000 2.261 113 A HA 0.957 5.273 4.320 -0.006 0.000 0.323 113 A C -0.378 177.218 177.584 0.020 0.000 1.107 113 A CA -0.718 51.331 52.037 0.018 0.000 0.883 113 A CB 0.822 19.829 19.000 0.012 0.000 1.251 113 A HN 0.727 nan 8.150 nan 0.000 0.502 114 R N 0.212 120.718 120.500 0.011 0.000 2.439 114 R HA 0.468 4.804 4.340 -0.006 0.000 0.310 114 R C -1.345 174.948 176.300 -0.012 0.000 0.955 114 R CA -0.609 55.496 56.100 0.009 0.000 0.853 114 R CB 1.060 31.360 30.300 -0.000 0.000 1.171 114 R HN 0.428 nan 8.270 nan 0.000 0.449 115 V N 4.385 124.304 119.914 0.008 0.000 2.498 115 V HA 0.315 4.431 4.120 -0.006 0.000 0.279 115 V C 0.060 176.146 176.094 -0.013 0.000 1.048 115 V CA -0.765 61.531 62.300 -0.006 0.000 0.967 115 V CB 1.293 33.128 31.823 0.020 0.000 0.988 115 V HN 0.489 nan 8.190 nan 0.000 0.473 116 L N 6.567 127.740 121.223 -0.084 0.000 2.343 116 L HA 0.635 4.971 4.340 -0.006 0.000 0.278 116 L C -0.844 175.959 176.870 -0.112 0.000 0.996 116 L CA -0.443 54.327 54.840 -0.116 0.000 0.831 116 L CB 1.448 43.296 42.059 -0.352 0.000 1.232 116 L HN 0.628 nan 8.230 nan 0.000 0.413 117 L N 6.639 127.828 121.223 -0.056 0.000 2.276 117 L HA 0.614 4.950 4.340 -0.006 0.000 0.286 117 L C -1.015 175.779 176.870 -0.127 0.000 1.061 117 L CA 0.024 54.821 54.840 -0.072 0.000 0.807 117 L CB 1.416 43.450 42.059 -0.041 0.000 1.177 117 L HN 0.428 nan 8.230 nan 0.000 0.429 118 V N 7.214 127.039 119.914 -0.148 0.000 2.357 118 V HA 0.369 4.485 4.120 -0.006 0.000 0.284 118 V C 0.302 176.276 176.094 -0.200 0.000 1.018 118 V CA -0.407 61.756 62.300 -0.228 0.000 0.841 118 V CB 1.233 32.881 31.823 -0.291 0.000 0.991 118 V HN 0.619 nan 8.190 nan 0.000 0.437 119 I N 4.700 125.099 120.570 -0.284 0.000 2.256 119 I HA 0.410 4.576 4.170 -0.006 0.000 0.294 119 I C -0.334 175.613 176.117 -0.282 0.000 1.127 119 I CA 0.403 61.482 61.300 -0.368 0.000 1.247 119 I CB 0.254 37.830 38.000 -0.707 0.000 1.460 119 I HN 0.574 nan 8.210 nan 0.000 0.511 120 D N 4.703 125.034 120.400 -0.115 0.000 2.602 120 D HA 0.181 4.817 4.640 -0.006 0.000 0.236 120 D C -0.666 175.674 176.300 0.066 0.000 1.209 120 D CA -0.582 53.429 54.000 0.018 0.000 0.831 120 D CB 1.826 42.763 40.800 0.229 0.000 1.478 120 D HN 0.474 nan 8.370 nan 0.000 0.438 121 E N 1.979 122.230 120.200 0.085 0.000 2.415 121 E HA 0.094 4.440 4.350 -0.006 0.000 0.262 121 E C -1.598 175.084 176.600 0.137 0.000 1.038 121 E CA -1.022 55.435 56.400 0.095 0.000 0.921 121 E CB 0.727 30.484 29.700 0.096 0.000 0.950 121 E HN 0.221 nan 8.360 nan 0.000 0.438 122 P HA -0.307 nan 4.420 nan 0.000 0.218 122 P C 1.292 178.643 177.300 0.084 0.000 1.150 122 P CA 1.765 64.921 63.100 0.093 0.000 0.841 122 P CB -0.291 31.449 31.700 0.066 0.000 0.784 123 H N 0.873 119.963 119.070 0.034 0.000 2.437 123 H HA -0.095 4.457 4.556 -0.007 0.000 0.296 123 H C -0.279 175.033 175.328 -0.027 0.000 1.121 123 H CA 1.436 57.489 56.048 0.008 0.000 1.255 123 H CB -0.355 29.412 29.762 0.009 0.000 1.366 123 H HN 0.096 nan 8.280 nan 0.000 0.512 124 T N 1.904 116.447 114.554 -0.018 0.000 2.770 124 T HA 0.048 4.394 4.350 -0.006 0.000 0.297 124 T C -0.434 174.124 174.700 -0.237 0.000 0.997 124 T CA -0.698 61.274 62.100 -0.214 0.000 0.949 124 T CB 1.507 70.166 68.868 -0.348 0.000 0.941 124 T HN 0.138 nan 8.240 nan 0.000 0.457 125 D N 2.263 122.555 120.400 -0.179 0.000 2.489 125 D HA 0.069 4.705 4.640 -0.006 0.000 0.237 125 D C 0.320 176.635 176.300 0.025 0.000 1.212 125 D CA -0.569 53.389 54.000 -0.071 0.000 1.058 125 D CB -0.011 40.717 40.800 -0.120 0.000 1.098 125 D HN 0.604 nan 8.370 nan 0.000 0.509 126 W N 2.798 124.233 121.300 0.224 0.000 2.363 126 W HA -0.130 4.526 4.660 -0.007 0.000 0.296 126 W C 2.464 179.197 176.519 0.357 0.000 1.212 126 W CA 0.861 58.421 57.345 0.359 0.000 1.260 126 W CB -0.291 29.369 29.460 0.334 0.000 1.131 126 W HN 0.498 nan 8.180 nan 0.000 0.530 127 A N 0.743 123.790 122.820 0.378 0.000 1.948 127 A HA -0.306 4.011 4.320 -0.006 0.000 0.220 127 A C 2.001 179.687 177.584 0.171 0.000 1.177 127 A CA 2.199 54.386 52.037 0.249 0.000 0.636 127 A CB -0.904 18.172 19.000 0.127 0.000 0.815 127 A HN 0.394 nan 8.150 nan 0.000 0.449 128 K N -1.460 118.958 120.400 0.030 0.000 2.002 128 K HA -0.200 4.116 4.320 -0.006 0.000 0.209 128 K C 1.788 178.277 176.600 -0.186 0.000 1.048 128 K CA 1.879 58.062 56.287 -0.175 0.000 0.930 128 K CB -0.425 31.810 32.500 -0.441 0.000 0.714 128 K HN 0.484 nan 8.250 nan 0.000 0.438 129 Y N -0.442 119.880 120.300 0.037 0.000 2.352 129 Y HA -0.086 4.460 4.550 -0.007 0.000 0.292 129 Y C 1.680 177.541 175.900 -0.064 0.000 1.136 129 Y CA 0.934 59.007 58.100 -0.045 0.000 1.227 129 Y CB -0.143 38.245 38.460 -0.120 0.000 0.991 129 Y HN 0.033 nan 8.280 nan 0.000 0.545 130 F N 0.270 120.353 119.950 0.222 0.000 2.797 130 F HA 0.126 4.649 4.527 -0.007 0.000 0.302 130 F C 1.147 176.988 175.800 0.069 0.000 1.130 130 F CA -0.217 57.866 58.000 0.139 0.000 1.387 130 F CB -0.127 38.952 39.000 0.132 0.000 1.107 130 F HN -0.267 nan 8.300 nan 0.000 0.577 131 K N 0.326 120.835 120.400 0.181 0.000 2.472 131 K HA 0.238 4.554 4.320 -0.006 0.000 0.280 131 K C 1.333 177.977 176.600 0.073 0.000 1.028 131 K CA 1.033 57.377 56.287 0.095 0.000 1.045 131 K CB 0.071 32.587 32.500 0.027 0.000 0.902 131 K HN 0.397 nan 8.250 nan 0.000 0.478 132 G N 3.346 112.187 108.800 0.067 0.000 2.267 132 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.257 132 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.257 132 G C -0.207 174.727 174.900 0.057 0.000 0.998 132 G CA 0.003 45.133 45.100 0.050 0.000 0.620 132 G HN 0.554 nan 8.290 nan 0.000 0.529 133 K N 1.514 121.966 120.400 0.086 0.000 2.412 133 K HA 0.334 4.650 4.320 -0.006 0.000 0.284 133 K C 0.297 176.940 176.600 0.071 0.000 1.046 133 K CA 0.432 56.769 56.287 0.082 0.000 0.999 133 K CB 0.796 33.368 32.500 0.120 0.000 0.941 133 K HN 0.473 nan 8.250 nan 0.000 0.474 134 K N 3.208 123.633 120.400 0.042 0.000 2.292 134 K HA 0.402 4.719 4.320 -0.006 0.000 0.257 134 K C 0.116 176.719 176.600 0.005 0.000 0.940 134 K CA -0.619 55.687 56.287 0.031 0.000 0.811 134 K CB 1.569 34.089 32.500 0.034 0.000 1.120 134 K HN 0.395 nan 8.250 nan 0.000 0.428 135 I N 4.601 125.163 120.570 -0.012 0.000 2.598 135 I HA -0.090 4.076 4.170 -0.006 0.000 0.284 135 I C 0.455 176.558 176.117 -0.024 0.000 1.140 135 I CA 0.388 61.633 61.300 -0.092 0.000 1.420 135 I CB -0.048 37.899 38.000 -0.088 0.000 1.387 135 I HN 0.764 nan 8.210 nan 0.000 0.553 136 H N 4.348 123.423 119.070 0.007 0.000 2.899 136 H HA -0.181 4.371 4.556 -0.006 0.000 0.282 136 H C 1.425 176.758 175.328 0.010 0.000 1.198 136 H CA 0.804 56.856 56.048 0.008 0.000 1.140 136 H CB -1.588 28.179 29.762 0.008 0.000 1.317 136 H HN 1.103 nan 8.280 nan 0.000 0.375 137 G N 0.142 108.987 108.800 0.075 0.000 2.196 137 G HA2 -0.394 3.562 3.960 -0.006 0.000 0.268 137 G HA3 -0.394 3.562 3.960 -0.006 0.000 0.268 137 G C 1.017 175.952 174.900 0.058 0.000 0.975 137 G CA 1.528 46.661 45.100 0.056 0.000 0.648 137 G HN 0.690 nan 8.290 nan 0.000 0.538 138 E N -1.128 119.117 120.200 0.075 0.000 2.571 138 E HA 0.196 4.542 4.350 -0.006 0.000 0.204 138 E C 0.789 177.422 176.600 0.054 0.000 0.851 138 E CA -0.191 56.245 56.400 0.059 0.000 1.358 138 E CB 0.173 29.906 29.700 0.054 0.000 1.327 138 E HN 0.389 nan 8.360 nan 0.000 0.665 139 I N 3.891 124.503 120.570 0.069 0.000 2.638 139 I HA 0.069 4.236 4.170 -0.006 0.000 0.286 139 I C 0.377 176.516 176.117 0.037 0.000 1.088 139 I CA 0.055 61.388 61.300 0.054 0.000 1.397 139 I CB 0.560 38.603 38.000 0.071 0.000 1.414 139 I HN -0.006 nan 8.210 nan 0.000 0.566 140 D N 5.544 125.961 120.400 0.029 0.000 2.385 140 D HA 0.512 5.148 4.640 -0.006 0.000 0.254 140 D C -0.491 175.815 176.300 0.010 0.000 1.053 140 D CA -0.289 53.725 54.000 0.024 0.000 0.992 140 D CB 2.067 42.881 40.800 0.024 0.000 1.145 140 D HN 0.209 nan 8.370 nan 0.000 0.523 141 I N 1.115 121.689 120.570 0.007 0.000 2.390 141 I HA 0.084 4.250 4.170 -0.006 0.000 0.283 141 I C -0.165 175.930 176.117 -0.036 0.000 1.016 141 I CA -0.855 60.424 61.300 -0.035 0.000 1.151 141 I CB 1.334 39.291 38.000 -0.071 0.000 1.293 141 I HN -0.009 nan 8.210 nan 0.000 0.458 142 K N 6.404 126.781 120.400 -0.038 0.000 2.312 142 K HA 0.319 4.635 4.320 -0.006 0.000 0.287 142 K C -0.966 175.595 176.600 -0.064 0.000 1.062 142 K CA -0.140 56.131 56.287 -0.027 0.000 0.934 142 K CB 0.775 33.267 32.500 -0.013 0.000 1.027 142 K HN 0.359 nan 8.250 nan 0.000 0.478 143 V N 4.764 124.647 119.914 -0.051 0.000 2.348 143 V HA 0.225 4.341 4.120 -0.006 0.000 0.270 143 V C -0.140 175.943 176.094 -0.018 0.000 1.037 143 V CA -0.701 61.552 62.300 -0.078 0.000 0.872 143 V CB 0.730 32.536 31.823 -0.028 0.000 1.002 143 V HN 0.705 nan 8.190 nan 0.000 0.464 144 E N 3.746 123.926 120.200 -0.034 0.000 2.175 144 E HA 0.490 4.836 4.350 -0.006 0.000 0.278 144 E C -0.559 176.038 176.600 -0.005 0.000 0.969 144 E CA -0.227 56.169 56.400 -0.007 0.000 0.796 144 E CB 1.489 31.185 29.700 -0.006 0.000 1.104 144 E HN 0.709 nan 8.360 nan 0.000 0.395 145 Q N 2.038 121.851 119.800 0.023 0.000 2.305 145 Q HA 0.767 5.103 4.340 -0.006 0.000 0.271 145 Q C -1.790 174.223 176.000 0.021 0.000 1.046 145 Q CA -0.767 55.056 55.803 0.034 0.000 0.798 145 Q CB 1.610 30.421 28.738 0.122 0.000 1.286 145 Q HN 0.572 nan 8.270 nan 0.000 0.435 146 A N 3.156 125.968 122.820 -0.015 0.000 2.599 146 A HA 0.582 4.898 4.320 -0.006 0.000 0.290 146 A C -1.434 176.109 177.584 -0.068 0.000 1.101 146 A CA -0.763 51.262 52.037 -0.020 0.000 0.674 146 A CB 1.617 20.607 19.000 -0.017 0.000 1.277 146 A HN 0.749 nan 8.150 nan 0.000 0.419 147 E N -0.411 119.757 120.200 -0.053 0.000 2.280 147 E HA 0.399 4.745 4.350 -0.006 0.000 0.264 147 E C -0.033 176.491 176.600 -0.127 0.000 1.064 147 E CA -0.651 55.692 56.400 -0.094 0.000 0.900 147 E CB 0.614 30.298 29.700 -0.027 0.000 1.123 147 E HN 0.503 nan 8.360 nan 0.000 0.418 148 F N 1.270 121.034 119.950 -0.310 0.000 2.091 148 F HA -0.262 4.261 4.527 -0.006 0.000 0.299 148 F C 2.703 178.229 175.800 -0.458 0.000 1.103 148 F CA 1.929 59.617 58.000 -0.521 0.000 1.228 148 F CB -0.657 37.665 39.000 -1.131 0.000 0.984 148 F HN 0.435 nan 8.300 nan 0.000 0.477 149 S N -0.899 114.674 115.700 -0.212 0.000 2.402 149 S HA -0.202 4.264 4.470 -0.006 0.000 0.233 149 S C 1.181 175.863 174.600 0.135 0.000 1.030 149 S CA 1.611 59.885 58.200 0.123 0.000 1.003 149 S CB -0.577 62.727 63.200 0.173 0.000 0.813 149 S HN 0.372 nan 8.310 nan 0.000 0.477 150 D N 1.352 121.795 120.400 0.071 0.000 2.370 150 D HA 0.400 5.036 4.640 -0.006 0.000 0.230 150 D C -0.201 176.141 176.300 0.070 0.000 1.143 150 D CA 0.146 54.187 54.000 0.068 0.000 0.834 150 D CB 0.053 40.879 40.800 0.043 0.000 0.944 150 D HN 0.410 nan 8.370 nan 0.000 0.504 151 L N -0.141 121.142 121.223 0.100 0.000 2.371 151 L HA 0.459 4.795 4.340 -0.006 0.000 0.262 151 L C -0.190 176.761 176.870 0.134 0.000 1.006 151 L CA -0.783 54.120 54.840 0.104 0.000 0.818 151 L CB 2.318 44.434 42.059 0.095 0.000 1.354 151 L HN -0.269 nan 8.230 nan 0.000 0.415 152 N N 0.752 119.518 118.700 0.110 0.000 3.039 152 N HA 0.879 5.615 4.740 -0.006 0.000 0.257 152 N C -1.990 173.574 175.510 0.090 0.000 1.497 152 N CA -0.418 52.693 53.050 0.101 0.000 0.861 152 N CB 2.272 40.806 38.487 0.078 0.000 1.479 152 N HN 0.515 nan 8.380 nan 0.000 0.547 153 L N -2.580 118.685 121.223 0.070 0.000 2.947 153 L HA 0.802 5.138 4.340 -0.006 0.000 0.267 153 L C -1.781 175.103 176.870 0.024 0.000 1.004 153 L CA -0.856 54.029 54.840 0.076 0.000 0.937 153 L CB 1.278 43.403 42.059 0.110 0.000 1.496 153 L HN 0.165 nan 8.230 nan 0.000 0.409 154 V N 0.339 120.271 119.914 0.030 0.000 2.709 154 V HA 0.986 5.102 4.120 -0.006 0.000 0.308 154 V C -0.117 175.934 176.094 -0.072 0.000 1.062 154 V CA 0.045 62.295 62.300 -0.084 0.000 0.901 154 V CB 1.470 33.243 31.823 -0.083 0.000 1.003 154 V HN 1.216 nan 8.190 nan 0.000 0.425 155 A N 3.383 126.073 122.820 -0.217 0.000 2.371 155 A HA 0.864 5.180 4.320 -0.006 0.000 0.311 155 A C -0.899 176.591 177.584 -0.156 0.000 1.068 155 A CA -0.583 51.433 52.037 -0.034 0.000 0.744 155 A CB 1.165 20.227 19.000 0.103 0.000 1.239 155 A HN 0.912 nan 8.150 nan 0.000 0.435 156 H N 1.455 120.693 119.070 0.280 0.000 2.569 156 H HA 0.516 5.068 4.556 -0.006 0.000 0.357 156 H C 0.972 176.457 175.328 0.261 0.000 1.153 156 H CA -0.026 56.177 56.048 0.258 0.000 1.193 156 H CB 2.233 32.088 29.762 0.155 0.000 1.602 156 H HN 0.762 nan 8.280 nan 0.000 0.523 157 A N 2.561 125.575 122.820 0.323 0.000 2.067 157 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 157 A C 1.751 179.379 177.584 0.075 0.000 1.158 157 A CA 1.413 53.503 52.037 0.088 0.000 0.661 157 A CB -0.549 18.471 19.000 0.032 0.000 0.801 157 A HN 0.785 nan 8.150 nan 0.000 0.452 158 N N -1.339 117.438 118.700 0.129 0.000 2.521 158 N HA 0.245 4.981 4.740 -0.006 0.000 0.188 158 N C 1.044 176.608 175.510 0.091 0.000 1.146 158 N CA 1.583 54.682 53.050 0.082 0.000 0.893 158 N CB -0.059 38.465 38.487 0.063 0.000 0.975 158 N HN 0.619 nan 8.380 nan 0.000 0.451 159 G N -1.530 107.355 108.800 0.142 0.000 2.491 159 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.203 159 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.203 159 G C 0.442 175.505 174.900 0.272 0.000 1.052 159 G CA -0.174 45.022 45.100 0.161 0.000 0.675 159 G HN 0.711 nan 8.290 nan 0.000 0.504 160 G N 0.704 109.647 108.800 0.239 0.000 2.559 160 G HA2 0.634 4.590 3.960 -0.006 0.000 0.235 160 G HA3 0.634 4.590 3.960 -0.006 0.000 0.235 160 G C -0.187 175.039 174.900 0.543 0.000 1.266 160 G CA 0.929 46.185 45.100 0.261 0.000 0.847 160 G HN 1.771 nan 8.290 nan 0.000 0.583 161 F N -1.331 118.755 119.950 0.226 0.000 2.807 161 F HA 0.748 5.271 4.527 -0.007 0.000 0.316 161 F C -0.815 175.057 175.800 0.120 0.000 1.162 161 F CA -1.210 56.903 58.000 0.188 0.000 0.910 161 F CB 1.538 40.607 39.000 0.115 0.000 1.314 161 F HN 0.721 nan 8.300 nan 0.000 0.454 162 S N 1.496 117.257 115.700 0.102 0.000 2.592 162 S HA 0.673 5.140 4.470 -0.006 0.000 0.275 162 S C -2.070 172.623 174.600 0.155 0.000 1.169 162 S CA -0.502 57.679 58.200 -0.032 0.000 0.958 162 S CB 1.305 64.498 63.200 -0.011 0.000 1.095 162 S HN 0.855 nan 8.310 nan 0.000 0.471 163 V N 4.216 124.226 119.914 0.159 0.000 2.612 163 V HA 0.582 4.698 4.120 -0.006 0.000 0.301 163 V C -0.637 175.508 176.094 0.085 0.000 1.046 163 V CA -0.540 61.857 62.300 0.162 0.000 0.946 163 V CB 1.893 33.833 31.823 0.195 0.000 1.003 163 V HN 0.856 nan 8.190 nan 0.000 0.459 164 D N 3.957 124.403 120.400 0.076 0.000 2.502 164 D HA 0.439 5.075 4.640 -0.006 0.000 0.249 164 D C -0.548 175.785 176.300 0.055 0.000 1.092 164 D CA -0.254 53.779 54.000 0.055 0.000 0.839 164 D CB 2.300 43.131 40.800 0.051 0.000 1.264 164 D HN 0.416 nan 8.370 nan 0.000 0.511 165 M N 1.236 120.861 119.600 0.042 0.000 2.336 165 M HA 0.208 4.684 4.480 -0.006 0.000 0.342 165 M C -0.588 175.733 176.300 0.036 0.000 1.128 165 M CA -0.047 55.276 55.300 0.037 0.000 1.016 165 M CB 1.080 33.697 32.600 0.028 0.000 1.665 165 M HN 0.391 nan 8.290 nan 0.000 0.445 166 E N 2.077 122.300 120.200 0.039 0.000 2.310 166 E HA -0.130 4.216 4.350 -0.006 0.000 0.260 166 E C 0.324 176.951 176.600 0.045 0.000 1.101 166 E CA -0.192 56.232 56.400 0.039 0.000 0.751 166 E CB -1.333 28.387 29.700 0.032 0.000 1.285 166 E HN 0.715 nan 8.360 nan 0.000 0.400 167 V N -0.396 119.552 119.914 0.057 0.000 2.453 167 V HA -0.178 3.938 4.120 -0.006 0.000 0.252 167 V C 1.102 177.228 176.094 0.053 0.000 1.068 167 V CA 1.973 64.309 62.300 0.060 0.000 1.070 167 V CB -0.337 31.534 31.823 0.080 0.000 0.664 167 V HN 0.359 nan 8.190 nan 0.000 0.461 168 L N -0.409 120.845 121.223 0.053 0.000 2.737 168 L HA 0.588 4.924 4.340 -0.006 0.000 0.261 168 L C -0.562 176.334 176.870 0.044 0.000 0.949 168 L CA -0.219 54.649 54.840 0.046 0.000 0.952 168 L CB 1.774 43.864 42.059 0.051 0.000 1.337 168 L HN 0.094 nan 8.230 nan 0.000 0.430 169 R N 1.154 121.676 120.500 0.036 0.000 2.780 169 R HA 0.321 4.657 4.340 -0.006 0.000 0.280 169 R C -0.143 176.173 176.300 0.027 0.000 1.016 169 R CA -0.752 55.368 56.100 0.033 0.000 0.854 169 R CB 1.229 31.549 30.300 0.033 0.000 1.293 169 R HN 0.553 nan 8.270 nan 0.000 0.483 170 N N 0.587 119.302 118.700 0.025 0.000 1.885 170 N HA -0.192 4.544 4.740 -0.006 0.000 0.161 170 N C 0.603 176.124 175.510 0.019 0.000 0.978 170 N CA 2.048 55.110 53.050 0.020 0.000 0.929 170 N CB -0.969 37.529 38.487 0.018 0.000 0.952 170 N HN 0.814 nan 8.380 nan 0.000 0.855 171 G N 0.296 109.106 108.800 0.016 0.000 2.176 171 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.273 171 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.273 171 G C 0.531 175.440 174.900 0.015 0.000 0.730 171 G CA 0.947 46.056 45.100 0.015 0.000 0.879 171 G HN 0.554 nan 8.290 nan 0.000 0.454 172 V N -1.864 118.059 119.914 0.015 0.000 5.043 172 V HA -0.401 3.715 4.120 -0.006 0.000 0.267 172 V C 1.887 177.992 176.094 0.017 0.000 0.597 172 V CA 2.403 64.712 62.300 0.015 0.000 0.703 172 V CB -2.263 29.567 31.823 0.012 0.000 0.558 172 V HN 1.121 nan 8.190 nan 0.000 1.038 173 K N -2.815 117.597 120.400 0.020 0.000 8.153 173 K HA -0.444 3.873 4.320 -0.006 0.000 0.389 173 K C 1.388 178.001 176.600 0.021 0.000 0.556 173 K CA 2.863 59.163 56.287 0.023 0.000 1.356 173 K CB -1.151 31.363 32.500 0.024 0.000 0.798 173 K HN 0.955 nan 8.250 nan 0.000 1.027 174 V N -2.231 117.695 119.914 0.019 0.000 0.489 174 V HA -0.369 3.748 4.120 -0.006 0.000 0.092 174 V C 0.400 176.506 176.094 0.019 0.000 2.367 174 V CA 1.839 64.150 62.300 0.017 0.000 3.630 174 V CB -1.600 30.232 31.823 0.014 0.000 0.914 174 V HN 0.834 nan 8.190 nan 0.000 0.957 175 V N 0.241 120.168 119.914 0.022 0.000 3.275 175 V HA -0.138 3.979 4.120 -0.006 0.000 0.466 175 V C 0.152 176.258 176.094 0.020 0.000 0.682 175 V CA 1.065 63.380 62.300 0.024 0.000 2.001 175 V CB -0.841 30.999 31.823 0.028 0.000 2.461 175 V HN 1.075 nan 8.190 nan 0.000 0.497 176 R N 2.919 123.431 120.500 0.020 0.000 2.514 176 R HA 0.844 5.180 4.340 -0.006 0.000 0.301 176 R C 0.076 176.386 176.300 0.016 0.000 0.962 176 R CA -0.140 55.969 56.100 0.015 0.000 0.882 176 R CB 2.058 32.365 30.300 0.012 0.000 1.143 176 R HN 0.837 nan 8.270 nan 0.000 0.452 177 S N 3.589 119.295 115.700 0.009 0.000 2.617 177 S HA 0.681 5.147 4.470 -0.006 0.000 0.283 177 S C 0.208 174.806 174.600 -0.004 0.000 1.189 177 S CA -0.859 57.345 58.200 0.007 0.000 1.036 177 S CB 0.889 64.088 63.200 -0.001 0.000 1.014 177 S HN 0.638 nan 8.310 nan 0.000 0.522 178 L N -1.217 120.006 121.223 -0.000 0.000 2.301 178 L HA 0.737 5.073 4.340 -0.006 0.000 0.249 178 L C -0.898 175.957 176.870 -0.026 0.000 1.069 178 L CA -1.292 53.544 54.840 -0.007 0.000 0.865 178 L CB 1.495 43.565 42.059 0.018 0.000 1.467 178 L HN 0.534 nan 8.230 nan 0.000 0.419 179 K N 0.919 121.308 120.400 -0.017 0.000 2.675 179 K HA 0.442 4.758 4.320 -0.006 0.000 0.224 179 K C -2.681 174.031 176.600 0.186 0.000 1.003 179 K CA -1.508 54.769 56.287 -0.017 0.000 1.034 179 K CB 1.756 34.106 32.500 -0.251 0.000 1.218 179 K HN 0.335 nan 8.250 nan 0.000 0.507 180 P HA 0.054 nan 4.420 nan 0.000 0.269 180 P C -0.226 177.210 177.300 0.226 0.000 1.209 180 P CA -0.067 63.149 63.100 0.193 0.000 0.776 180 P CB 0.830 32.609 31.700 0.133 0.000 0.876 181 D N 0.578 121.073 120.400 0.158 0.000 2.392 181 D HA 0.169 4.805 4.640 -0.006 0.000 0.206 181 D C -0.055 176.362 176.300 0.194 0.000 1.046 181 D CA 0.802 54.900 54.000 0.164 0.000 0.865 181 D CB 0.342 41.224 40.800 0.138 0.000 0.969 181 D HN 0.270 nan 8.370 nan 0.000 0.509 182 F N 0.305 120.237 119.950 -0.030 0.000 2.693 182 F HA 0.328 4.851 4.527 -0.006 0.000 0.309 182 F C -1.697 174.050 175.800 -0.089 0.000 1.129 182 F CA -0.860 57.103 58.000 -0.061 0.000 0.948 182 F CB 1.604 40.560 39.000 -0.074 0.000 1.315 182 F HN -0.417 nan 8.300 nan 0.000 0.447 183 V N 4.127 123.927 119.914 -0.189 0.000 2.789 183 V HA 0.608 4.724 4.120 -0.006 0.000 0.311 183 V C -1.546 174.515 176.094 -0.056 0.000 1.073 183 V CA -0.806 61.429 62.300 -0.108 0.000 0.921 183 V CB 1.941 33.656 31.823 -0.180 0.000 1.009 183 V HN 0.622 nan 8.190 nan 0.000 0.426 184 L N 5.551 126.731 121.223 -0.072 0.000 2.342 184 L HA 0.645 4.982 4.340 -0.006 0.000 0.276 184 L C -0.775 175.964 176.870 -0.218 0.000 0.997 184 L CA 0.098 54.871 54.840 -0.111 0.000 0.838 184 L CB 1.090 43.036 42.059 -0.189 0.000 1.224 184 L HN 0.580 nan 8.230 nan 0.000 0.416 185 I N 5.790 126.251 120.570 -0.181 0.000 2.287 185 I HA 0.383 4.549 4.170 -0.006 0.000 0.290 185 I C 0.749 176.759 176.117 -0.179 0.000 1.069 185 I CA -0.331 60.843 61.300 -0.211 0.000 1.237 185 I CB 0.554 38.482 38.000 -0.120 0.000 1.418 185 I HN 0.548 nan 8.210 nan 0.000 0.481 186 R N 4.307 124.684 120.500 -0.205 0.000 2.427 186 R HA 0.231 4.567 4.340 -0.006 0.000 0.262 186 R C -0.001 176.214 176.300 -0.141 0.000 0.943 186 R CA 0.012 56.033 56.100 -0.132 0.000 1.081 186 R CB 0.409 30.677 30.300 -0.053 0.000 1.166 186 R HN 0.619 nan 8.270 nan 0.000 0.534 187 Q N 0.107 119.812 119.800 -0.159 0.000 2.394 187 Q HA 0.224 4.560 4.340 -0.006 0.000 0.273 187 Q C -0.799 175.247 176.000 0.076 0.000 1.089 187 Q CA -0.730 55.009 55.803 -0.108 0.000 0.812 187 Q CB 1.625 30.320 28.738 -0.072 0.000 1.353 187 Q HN 0.236 nan 8.270 nan 0.000 0.438 188 H N 0.990 120.178 119.070 0.197 0.000 2.771 188 H HA 0.132 4.684 4.556 -0.006 0.000 0.364 188 H C 0.063 175.623 175.328 0.386 0.000 1.133 188 H CA 0.740 56.922 56.048 0.224 0.000 1.423 188 H CB 1.440 31.188 29.762 -0.024 0.000 1.425 188 H HN 0.821 nan 8.280 nan 0.000 0.606 189 A N 2.760 125.856 122.820 0.460 0.000 2.169 189 A HA 0.089 4.405 4.320 -0.006 0.000 0.210 189 A C 0.010 177.779 177.584 0.310 0.000 1.168 189 A CA 0.272 52.391 52.037 0.137 0.000 0.813 189 A CB 0.344 19.392 19.000 0.081 0.000 0.861 189 A HN 0.400 nan 8.150 nan 0.000 0.481 190 F N -0.843 119.291 119.950 0.306 0.000 2.588 190 F HA 0.701 5.223 4.527 -0.007 0.000 0.310 190 F C -0.624 175.476 175.800 0.499 0.000 1.082 190 F CA -1.547 56.630 58.000 0.295 0.000 0.929 190 F CB 2.128 41.204 39.000 0.128 0.000 1.254 190 F HN -0.184 nan 8.300 nan 0.000 0.455 191 S N 5.465 121.000 115.700 -0.275 0.000 2.605 191 S HA 0.323 4.789 4.470 -0.006 0.000 0.279 191 S C 0.385 174.611 174.600 -0.623 0.000 1.166 191 S CA -0.586 57.398 58.200 -0.360 0.000 0.975 191 S CB 0.885 64.105 63.200 0.033 0.000 1.111 191 S HN 0.727 nan 8.310 nan 0.000 0.465 192 M N 2.469 121.670 119.600 -0.666 0.000 2.539 192 M HA -0.006 4.470 4.480 -0.006 0.000 0.261 192 M C 1.126 177.259 176.300 -0.277 0.000 1.069 192 M CA 0.687 55.691 55.300 -0.493 0.000 1.081 192 M CB -0.649 31.723 32.600 -0.381 0.000 1.412 192 M HN 0.685 nan 8.290 nan 0.000 0.482 193 A N 1.342 124.025 122.820 -0.229 0.000 2.425 193 A HA 0.247 4.564 4.320 -0.006 0.000 0.242 193 A C 0.195 177.720 177.584 -0.098 0.000 1.077 193 A CA -0.318 51.640 52.037 -0.131 0.000 0.781 193 A CB 0.215 19.163 19.000 -0.086 0.000 1.020 193 A HN 0.409 nan 8.150 nan 0.000 0.494 194 R N 1.454 121.914 120.500 -0.066 0.000 2.566 194 R HA -0.040 4.296 4.340 -0.006 0.000 0.273 194 R C 0.138 176.418 176.300 -0.033 0.000 0.981 194 R CA 0.862 56.933 56.100 -0.048 0.000 1.091 194 R CB -0.063 30.219 30.300 -0.030 0.000 0.924 194 R HN 0.879 nan 8.270 nan 0.000 0.411 195 N N -0.059 118.608 118.700 -0.056 0.000 2.955 195 N HA -0.148 4.588 4.740 -0.006 0.000 0.230 195 N C 0.511 175.911 175.510 -0.183 0.000 0.891 195 N CA 1.746 54.751 53.050 -0.075 0.000 1.002 195 N CB -1.296 37.204 38.487 0.022 0.000 1.063 195 N HN 0.852 nan 8.380 nan 0.000 0.601 196 G N 0.097 108.824 108.800 -0.122 0.000 3.471 196 G HA2 0.235 4.191 3.960 -0.006 0.000 0.254 196 G HA3 0.235 4.191 3.960 -0.006 0.000 0.254 196 G C -0.519 174.259 174.900 -0.204 0.000 1.199 196 G CA 0.176 45.220 45.100 -0.093 0.000 1.683 196 G HN 0.249 nan 8.290 nan 0.000 0.625 197 D N -0.159 119.913 120.400 -0.547 0.000 2.378 197 D HA 0.279 4.916 4.640 -0.006 0.000 0.265 197 D C -0.202 175.752 176.300 -0.576 0.000 1.229 197 D CA -0.837 53.004 54.000 -0.264 0.000 0.914 197 D CB 0.427 41.213 40.800 -0.024 0.000 1.140 197 D HN 0.205 nan 8.370 nan 0.000 0.516 198 Y N 1.174 121.388 120.300 -0.142 0.000 2.555 198 Y HA 0.314 4.860 4.550 -0.006 0.000 0.259 198 Y C 2.216 177.934 175.900 -0.305 0.000 1.179 198 Y CA -0.393 57.504 58.100 -0.340 0.000 1.230 198 Y CB 0.205 38.131 38.460 -0.890 0.000 1.146 198 Y HN 0.205 nan 8.280 nan 0.000 0.526 199 R N 0.480 120.890 120.500 -0.151 0.000 2.117 199 R HA -0.191 4.145 4.340 -0.006 0.000 0.243 199 R C 2.221 178.503 176.300 -0.030 0.000 1.143 199 R CA 1.909 57.922 56.100 -0.144 0.000 0.968 199 R CB -0.171 29.931 30.300 -0.330 0.000 0.863 199 R HN 0.457 nan 8.270 nan 0.000 0.444 200 S N 0.105 115.780 115.700 -0.042 0.000 2.447 200 S HA -0.073 4.393 4.470 -0.006 0.000 0.233 200 S C 2.005 176.626 174.600 0.035 0.000 1.006 200 S CA 0.674 58.871 58.200 -0.006 0.000 0.957 200 S CB -0.251 62.929 63.200 -0.033 0.000 0.773 200 S HN 0.266 nan 8.310 nan 0.000 0.507 201 L N 0.887 122.153 121.223 0.071 0.000 2.095 201 L HA -0.000 4.336 4.340 -0.006 0.000 0.204 201 L C 2.636 179.602 176.870 0.161 0.000 1.080 201 L CA 0.740 55.666 54.840 0.143 0.000 0.759 201 L CB -0.619 41.596 42.059 0.260 0.000 0.914 201 L HN 0.241 nan 8.230 nan 0.000 0.439 202 V N 0.418 120.432 119.914 0.166 0.000 2.261 202 V HA -0.311 3.805 4.120 -0.006 0.000 0.246 202 V C 2.352 178.521 176.094 0.126 0.000 1.047 202 V CA 1.888 64.298 62.300 0.184 0.000 1.015 202 V CB -0.395 31.556 31.823 0.212 0.000 0.642 202 V HN 0.306 nan 8.190 nan 0.000 0.446 203 I N 0.954 121.597 120.570 0.123 0.000 2.194 203 I HA -0.229 3.937 4.170 -0.006 0.000 0.246 203 I C 2.605 178.765 176.117 0.072 0.000 1.093 203 I CA 1.851 63.196 61.300 0.075 0.000 1.355 203 I CB -0.988 37.054 38.000 0.070 0.000 1.046 203 I HN 0.432 nan 8.210 nan 0.000 0.413 204 G N 0.989 109.817 108.800 0.046 0.000 2.418 204 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.217 204 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.217 204 G C 1.702 176.622 174.900 0.034 0.000 1.158 204 G CA 0.511 45.621 45.100 0.017 0.000 0.771 204 G HN 0.282 nan 8.290 nan 0.000 0.545 205 L N -0.249 120.988 121.223 0.023 0.000 2.093 205 L HA -0.076 4.260 4.340 -0.006 0.000 0.208 205 L C 2.910 179.739 176.870 -0.069 0.000 1.085 205 L CA 1.327 56.139 54.840 -0.046 0.000 0.755 205 L CB -0.329 41.717 42.059 -0.022 0.000 0.904 205 L HN 0.249 nan 8.230 nan 0.000 0.435 206 Q N -0.525 119.268 119.800 -0.012 0.000 2.119 206 Q HA -0.244 4.092 4.340 -0.006 0.000 0.201 206 Q C 2.093 178.083 176.000 -0.016 0.000 0.972 206 Q CA 1.681 57.466 55.803 -0.031 0.000 0.847 206 Q CB -0.400 28.325 28.738 -0.023 0.000 0.903 206 Q HN 0.462 nan 8.270 nan 0.000 0.433 207 Y N -0.325 119.917 120.300 -0.098 0.000 2.274 207 Y HA -0.076 4.471 4.550 -0.006 0.000 0.290 207 Y C 1.912 177.749 175.900 -0.105 0.000 1.145 207 Y CA 1.483 59.532 58.100 -0.085 0.000 1.203 207 Y CB -0.259 38.161 38.460 -0.067 0.000 0.984 207 Y HN 0.231 nan 8.280 nan 0.000 0.533 208 A N -0.782 122.056 122.820 0.031 0.000 2.167 208 A HA 0.256 4.573 4.320 -0.006 0.000 0.214 208 A C 1.897 179.323 177.584 -0.263 0.000 1.151 208 A CA 0.926 52.859 52.037 -0.172 0.000 0.735 208 A CB -1.161 17.549 19.000 -0.485 0.000 0.802 208 A HN 0.813 nan 8.150 nan 0.000 0.467 209 G N -0.757 107.929 108.800 -0.191 0.000 2.147 209 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.244 209 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.244 209 G C 0.020 174.802 174.900 -0.197 0.000 1.005 209 G CA 0.240 45.241 45.100 -0.166 0.000 0.713 209 G HN 0.507 nan 8.290 nan 0.000 0.515 210 I N 1.500 121.910 120.570 -0.267 0.000 2.396 210 I HA 0.274 4.440 4.170 -0.006 0.000 0.289 210 I C -1.575 174.372 176.117 -0.283 0.000 1.056 210 I CA -2.094 59.044 61.300 -0.270 0.000 1.365 210 I CB 0.857 38.669 38.000 -0.314 0.000 1.407 210 I HN -0.109 nan 8.210 nan 0.000 0.509 211 P HA 0.091 nan 4.420 nan 0.000 0.269 211 P C -0.576 176.126 177.300 -0.997 0.000 1.209 211 P CA -0.025 62.774 63.100 -0.502 0.000 0.776 211 P CB 0.828 32.327 31.700 -0.334 0.000 0.876 212 S N 1.736 116.943 115.700 -0.821 0.000 2.607 212 S HA 0.716 5.182 4.470 -0.006 0.000 0.273 212 S C -1.569 172.832 174.600 -0.332 0.000 1.148 212 S CA -0.682 57.094 58.200 -0.707 0.000 0.833 212 S CB 0.695 63.700 63.200 -0.325 0.000 1.130 212 S HN 0.240 nan 8.310 nan 0.000 0.470 213 I N 3.576 124.079 120.570 -0.110 0.000 2.497 213 I HA 0.339 4.505 4.170 -0.006 0.000 0.284 213 I C -0.598 175.512 176.117 -0.012 0.000 1.060 213 I CA -0.798 60.534 61.300 0.053 0.000 1.071 213 I CB 1.920 40.047 38.000 0.210 0.000 1.216 213 I HN 0.562 nan 8.210 nan 0.000 0.442 214 N N 2.985 121.671 118.700 -0.024 0.000 2.327 214 N HA 0.167 4.903 4.740 -0.006 0.000 0.257 214 N C 0.159 175.672 175.510 0.005 0.000 1.281 214 N CA -0.192 52.861 53.050 0.005 0.000 0.942 214 N CB 0.657 39.139 38.487 -0.007 0.000 1.199 214 N HN 0.628 nan 8.380 nan 0.000 0.532 215 S N -0.359 115.367 115.700 0.043 0.000 2.558 215 S HA -0.002 4.464 4.470 -0.006 0.000 0.287 215 S C 1.620 176.259 174.600 0.066 0.000 1.321 215 S CA -0.328 57.900 58.200 0.046 0.000 1.048 215 S CB 0.043 63.313 63.200 0.117 0.000 0.844 215 S HN 0.441 nan 8.310 nan 0.000 0.512 216 L N 0.941 122.188 121.223 0.039 0.000 2.131 216 L HA -0.089 4.247 4.340 -0.006 0.000 0.210 216 L C 2.654 179.598 176.870 0.122 0.000 1.092 216 L CA 1.765 56.645 54.840 0.065 0.000 0.759 216 L CB -0.841 41.231 42.059 0.022 0.000 0.903 216 L HN 0.909 nan 8.230 nan 0.000 0.435 217 H N 0.379 119.475 119.070 0.043 0.000 2.321 217 H HA -0.179 4.373 4.556 -0.006 0.000 0.300 217 H C 2.473 177.873 175.328 0.119 0.000 1.087 217 H CA 1.913 57.992 56.048 0.053 0.000 1.319 217 H CB -0.012 29.782 29.762 0.053 0.000 1.379 217 H HN 0.362 nan 8.280 nan 0.000 0.501 218 S N -0.699 115.090 115.700 0.149 0.000 2.368 218 S HA -0.134 4.332 4.470 -0.006 0.000 0.224 218 S C 2.360 177.103 174.600 0.238 0.000 1.029 218 S CA 1.271 59.612 58.200 0.236 0.000 0.988 218 S CB -0.940 62.483 63.200 0.371 0.000 0.838 218 S HN 0.222 nan 8.310 nan 0.000 0.462 219 V N 0.918 120.934 119.914 0.169 0.000 2.392 219 V HA -0.179 3.937 4.120 -0.006 0.000 0.249 219 V C 2.288 178.508 176.094 0.210 0.000 1.059 219 V CA 2.198 64.609 62.300 0.186 0.000 1.051 219 V CB -1.042 30.877 31.823 0.160 0.000 0.658 219 V HN 0.650 nan 8.190 nan 0.000 0.455 220 Y N 1.217 121.510 120.300 -0.013 0.000 2.220 220 Y HA -0.124 4.423 4.550 -0.006 0.000 0.291 220 Y C 2.384 178.176 175.900 -0.179 0.000 1.129 220 Y CA 1.794 59.838 58.100 -0.093 0.000 1.161 220 Y CB -0.252 38.129 38.460 -0.132 0.000 0.997 220 Y HN 0.267 nan 8.280 nan 0.000 0.522 221 N N -0.617 118.010 118.700 -0.121 0.000 2.550 221 N HA -0.122 4.614 4.740 -0.006 0.000 0.186 221 N C 0.771 176.176 175.510 -0.175 0.000 1.110 221 N CA 0.565 53.378 53.050 -0.395 0.000 0.912 221 N CB -0.224 37.495 38.487 -1.280 0.000 0.968 221 N HN 0.318 nan 8.380 nan 0.000 0.448 222 F N 0.233 120.143 119.950 -0.067 0.000 2.797 222 F HA 0.081 4.604 4.527 -0.007 0.000 0.302 222 F C 1.885 177.775 175.800 0.150 0.000 1.130 222 F CA -0.037 58.067 58.000 0.174 0.000 1.387 222 F CB 0.003 39.153 39.000 0.250 0.000 1.107 222 F HN 0.040 nan 8.300 nan 0.000 0.577 223 C N -0.147 119.173 119.300 0.032 0.000 2.491 223 C HA -0.038 4.418 4.460 -0.006 0.000 0.277 223 C C 0.353 175.029 174.990 -0.523 0.000 1.455 223 C CA 0.567 59.466 59.018 -0.198 0.000 1.758 223 C CB -1.091 26.417 27.740 -0.387 0.000 1.745 223 C HN 0.167 nan 8.230 nan 0.000 0.558 224 D N -0.227 120.058 120.400 -0.193 0.000 2.473 224 D HA 0.124 4.760 4.640 -0.006 0.000 0.253 224 D C 0.453 176.869 176.300 0.192 0.000 1.233 224 D CA -0.260 53.736 54.000 -0.006 0.000 0.908 224 D CB 0.933 41.726 40.800 -0.013 0.000 1.170 224 D HN 0.200 nan 8.370 nan 0.000 0.558 225 K N 1.544 122.177 120.400 0.389 0.000 2.044 225 K HA -0.145 4.171 4.320 -0.006 0.000 0.210 225 K C -0.921 175.794 176.600 0.192 0.000 1.049 225 K CA 1.416 57.901 56.287 0.331 0.000 0.927 225 K CB -0.427 32.297 32.500 0.375 0.000 0.713 225 K HN 0.257 nan 8.250 nan 0.000 0.443 226 P HA -0.175 nan 4.420 nan 0.000 0.223 226 P C 0.679 177.946 177.300 -0.055 0.000 1.151 226 P CA 0.765 63.822 63.100 -0.073 0.000 0.787 226 P CB -0.106 31.357 31.700 -0.395 0.000 0.788 227 W N 0.122 121.301 121.300 -0.202 0.000 2.418 227 W HA -0.106 4.550 4.660 -0.006 0.000 0.292 227 W C 1.263 177.784 176.519 0.004 0.000 1.213 227 W CA 0.767 58.032 57.345 -0.134 0.000 1.283 227 W CB -0.254 29.129 29.460 -0.128 0.000 1.119 227 W HN -0.259 nan 8.180 nan 0.000 0.542 228 V N 0.831 120.779 119.914 0.057 0.000 2.379 228 V HA -0.305 3.811 4.120 -0.006 0.000 0.245 228 V C 1.992 178.002 176.094 -0.141 0.000 1.044 228 V CA 1.970 64.192 62.300 -0.130 0.000 1.036 228 V CB -1.304 30.347 31.823 -0.287 0.000 0.664 228 V HN 0.100 nan 8.190 nan 0.000 0.453 229 F N 1.422 121.286 119.950 -0.143 0.000 2.216 229 F HA -0.128 4.395 4.527 -0.006 0.000 0.300 229 F C 2.299 178.003 175.800 -0.160 0.000 1.085 229 F CA 1.185 59.118 58.000 -0.112 0.000 1.326 229 F CB -0.339 38.625 39.000 -0.060 0.000 1.027 229 F HN 0.085 nan 8.300 nan 0.000 0.497 230 A N -0.222 122.556 122.820 -0.070 0.000 1.978 230 A HA -0.220 4.096 4.320 -0.006 0.000 0.220 230 A C 2.119 179.515 177.584 -0.314 0.000 1.170 230 A CA 1.623 53.547 52.037 -0.189 0.000 0.636 230 A CB -0.559 18.276 19.000 -0.276 0.000 0.810 230 A HN 0.471 nan 8.150 nan 0.000 0.448 231 Q N -0.639 118.914 119.800 -0.411 0.000 2.079 231 Q HA -0.056 4.280 4.340 -0.006 0.000 0.200 231 Q C 2.118 177.898 176.000 -0.366 0.000 0.974 231 Q CA 1.429 56.963 55.803 -0.448 0.000 0.840 231 Q CB -0.495 27.879 28.738 -0.607 0.000 0.898 231 Q HN 0.767 nan 8.270 nan 0.000 0.430 232 M N 0.064 119.443 119.600 -0.368 0.000 2.296 232 M HA -0.110 4.366 4.480 -0.006 0.000 0.265 232 M C 2.159 178.300 176.300 -0.265 0.000 1.064 232 M CA 0.820 55.937 55.300 -0.306 0.000 1.109 232 M CB -0.106 32.255 32.600 -0.398 0.000 1.396 232 M HN -0.024 nan 8.290 nan 0.000 0.430 233 V N 0.198 119.933 119.914 -0.298 0.000 2.358 233 V HA -0.250 3.866 4.120 -0.006 0.000 0.246 233 V C 2.379 178.412 176.094 -0.102 0.000 1.047 233 V CA 1.829 64.056 62.300 -0.122 0.000 1.035 233 V CB -0.816 30.975 31.823 -0.053 0.000 0.658 233 V HN 0.492 nan 8.190 nan 0.000 0.452 234 R N 0.090 120.482 120.500 -0.180 0.000 2.081 234 R HA -0.134 4.203 4.340 -0.006 0.000 0.235 234 R C 2.248 178.418 176.300 -0.217 0.000 1.131 234 R CA 1.651 57.642 56.100 -0.181 0.000 0.960 234 R CB -0.294 29.885 30.300 -0.201 0.000 0.856 234 R HN 0.453 nan 8.270 nan 0.000 0.436 235 L N -0.384 120.650 121.223 -0.314 0.000 2.093 235 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 235 L C 2.814 179.413 176.870 -0.451 0.000 1.085 235 L CA 1.549 56.109 54.840 -0.468 0.000 0.755 235 L CB -0.783 40.817 42.059 -0.765 0.000 0.904 235 L HN 0.427 nan 8.230 nan 0.000 0.435 236 H N 0.621 119.452 119.070 -0.397 0.000 2.423 236 H HA -0.197 4.355 4.556 -0.006 0.000 0.297 236 H C 2.258 177.544 175.328 -0.070 0.000 1.075 236 H CA 1.573 57.571 56.048 -0.084 0.000 1.342 236 H CB 0.440 30.267 29.762 0.108 0.000 1.395 236 H HN 0.110 nan 8.280 nan 0.000 0.530 237 K N 1.474 121.749 120.400 -0.208 0.000 2.025 237 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 237 K C 2.416 178.902 176.600 -0.190 0.000 1.049 237 K CA 1.519 57.665 56.287 -0.235 0.000 0.933 237 K CB -0.188 32.225 32.500 -0.146 0.000 0.714 237 K HN 0.168 nan 8.250 nan 0.000 0.438 238 K N 0.158 120.458 120.400 -0.167 0.000 2.001 238 K HA -0.098 4.218 4.320 -0.006 0.000 0.208 238 K C 2.028 178.561 176.600 -0.111 0.000 1.048 238 K CA 1.611 57.818 56.287 -0.133 0.000 0.932 238 K CB -0.132 32.282 32.500 -0.143 0.000 0.715 238 K HN 0.190 nan 8.250 nan 0.000 0.437 239 L N -0.128 121.025 121.223 -0.117 0.000 2.131 239 L HA 0.104 4.440 4.340 -0.006 0.000 0.206 239 L C 1.063 177.938 176.870 0.007 0.000 1.087 239 L CA 0.552 55.367 54.840 -0.040 0.000 0.767 239 L CB -0.391 41.657 42.059 -0.018 0.000 0.917 239 L HN 0.538 nan 8.230 nan 0.000 0.441 240 G N -0.918 107.869 108.800 -0.021 0.000 2.662 240 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.686 240 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.686 240 G C 0.313 175.310 174.900 0.162 0.000 1.271 240 G CA -0.300 44.791 45.100 -0.013 0.000 0.816 240 G HN -0.008 nan 8.290 nan 0.000 0.608 241 T N 0.567 115.222 114.554 0.169 0.000 2.881 241 T HA -0.058 4.288 4.350 -0.006 0.000 0.270 241 T C 2.016 176.810 174.700 0.157 0.000 1.068 241 T CA 2.047 64.283 62.100 0.226 0.000 1.131 241 T CB -0.135 68.835 68.868 0.169 0.000 0.871 241 T HN 0.604 nan 8.240 nan 0.000 0.479 242 E N 1.242 121.518 120.200 0.127 0.000 2.204 242 E HA -0.056 4.290 4.350 -0.006 0.000 0.194 242 E C 2.034 178.737 176.600 0.172 0.000 0.989 242 E CA 0.775 57.244 56.400 0.116 0.000 0.824 242 E CB -0.077 29.668 29.700 0.074 0.000 0.756 242 E HN 0.546 nan 8.360 nan 0.000 0.477 243 E N -0.894 119.438 120.200 0.219 0.000 2.244 243 E HA 0.094 4.440 4.350 -0.006 0.000 0.196 243 E C -0.070 176.845 176.600 0.526 0.000 0.939 243 E CA 0.069 56.651 56.400 0.303 0.000 0.884 243 E CB 0.376 30.209 29.700 0.221 0.000 0.850 243 E HN 0.089 nan 8.360 nan 0.000 0.481 244 F N 2.901 122.967 119.950 0.193 0.000 2.824 244 F HA 0.273 4.796 4.527 -0.007 0.000 0.375 244 F C -2.463 173.294 175.800 -0.072 0.000 1.190 244 F CA -2.449 55.573 58.000 0.036 0.000 1.180 244 F CB 1.788 40.815 39.000 0.045 0.000 1.477 244 F HN -0.258 nan 8.300 nan 0.000 0.542 245 P HA 0.078 nan 4.420 nan 0.000 0.244 245 P C -0.471 176.494 177.300 -0.558 0.000 1.769 245 P CA -0.047 62.857 63.100 -0.327 0.000 1.102 245 P CB 0.551 32.101 31.700 -0.250 0.000 1.937 246 L N 4.062 124.890 121.223 -0.658 0.000 2.313 246 L HA 0.243 4.579 4.340 -0.006 0.000 0.282 246 L C 0.457 177.131 176.870 -0.327 0.000 1.092 246 L CA -0.756 53.721 54.840 -0.604 0.000 0.831 246 L CB 0.101 41.780 42.059 -0.634 0.000 1.159 246 L HN 0.178 nan 8.230 nan 0.000 0.442 247 I N 4.395 124.911 120.570 -0.090 0.000 2.993 247 I HA -0.139 4.027 4.170 -0.006 0.000 0.301 247 I C 0.475 176.639 176.117 0.079 0.000 1.229 247 I CA 0.242 61.572 61.300 0.050 0.000 1.435 247 I CB 0.408 38.437 38.000 0.048 0.000 1.328 247 I HN 0.811 nan 8.210 nan 0.000 0.584 248 N N 7.194 125.927 118.700 0.055 0.000 2.807 248 N HA 0.073 4.809 4.740 -0.006 0.000 0.259 248 N C -0.545 174.990 175.510 0.042 0.000 1.149 248 N CA -0.061 53.030 53.050 0.068 0.000 1.042 248 N CB 0.192 38.711 38.487 0.053 0.000 1.367 248 N HN 0.603 nan 8.380 nan 0.000 0.516 249 Q N 1.059 120.896 119.800 0.061 0.000 2.312 249 Q HA 0.337 4.673 4.340 -0.006 0.000 0.236 249 Q C -0.762 175.215 176.000 -0.038 0.000 0.965 249 Q CA -0.190 55.570 55.803 -0.072 0.000 0.894 249 Q CB 0.806 29.305 28.738 -0.399 0.000 1.225 249 Q HN 0.370 nan 8.270 nan 0.000 0.478 250 T N 2.809 117.326 114.554 -0.062 0.000 2.848 250 T HA 0.396 4.742 4.350 -0.006 0.000 0.285 250 T C -1.445 173.170 174.700 -0.142 0.000 0.995 250 T CA -0.399 61.626 62.100 -0.126 0.000 0.970 250 T CB 0.483 69.233 68.868 -0.198 0.000 0.976 250 T HN 0.433 nan 8.240 nan 0.000 0.441 251 F N 3.649 123.410 119.950 -0.314 0.000 2.436 251 F HA 0.641 5.164 4.527 -0.006 0.000 0.340 251 F C -1.556 174.057 175.800 -0.312 0.000 1.113 251 F CA -1.264 56.609 58.000 -0.210 0.000 1.022 251 F CB 0.753 39.681 39.000 -0.120 0.000 1.128 251 F HN 0.515 nan 8.300 nan 0.000 0.466 252 Y N 7.254 127.082 120.300 -0.785 0.000 2.326 252 Y HA 0.344 4.891 4.550 -0.006 0.000 0.331 252 Y C -1.888 173.505 175.900 -0.845 0.000 0.962 252 Y CA -2.093 55.671 58.100 -0.559 0.000 1.167 252 Y CB 1.400 39.725 38.460 -0.225 0.000 1.148 252 Y HN 0.483 nan 8.280 nan 0.000 0.463 253 P HA -0.174 nan 4.420 nan 0.000 0.217 253 P C -0.758 176.555 177.300 0.022 0.000 1.148 253 P CA 1.591 64.597 63.100 -0.156 0.000 0.828 253 P CB 0.252 31.990 31.700 0.063 0.000 0.783 254 N N -4.219 114.495 118.700 0.023 0.000 2.935 254 N HA 0.007 4.743 4.740 -0.006 0.000 0.248 254 N C 0.665 176.207 175.510 0.054 0.000 1.276 254 N CA -0.780 52.325 53.050 0.091 0.000 0.906 254 N CB -0.226 38.332 38.487 0.119 0.000 1.564 254 N HN -0.100 nan 8.380 nan 0.000 0.500 255 H N 0.572 119.580 119.070 -0.103 0.000 2.550 255 H HA -0.113 4.440 4.556 -0.006 0.000 0.292 255 H C 0.457 175.701 175.328 -0.140 0.000 1.072 255 H CA 1.332 57.269 56.048 -0.185 0.000 1.217 255 H CB -0.053 29.594 29.762 -0.191 0.000 1.355 255 H HN 0.656 nan 8.280 nan 0.000 0.586 256 K N 0.706 120.776 120.400 -0.550 0.000 2.001 256 K HA -0.190 4.126 4.320 -0.006 0.000 0.214 256 K C 1.452 177.939 176.600 -0.188 0.000 1.050 256 K CA 2.275 58.307 56.287 -0.425 0.000 0.934 256 K CB 0.013 32.348 32.500 -0.276 0.000 0.718 256 K HN 0.478 nan 8.250 nan 0.000 0.443 257 E N 0.141 120.307 120.200 -0.056 0.000 2.465 257 E HA 0.073 4.419 4.350 -0.006 0.000 0.191 257 E C 0.143 176.777 176.600 0.058 0.000 1.053 257 E CA -0.087 56.335 56.400 0.037 0.000 0.869 257 E CB 0.131 29.897 29.700 0.110 0.000 0.977 257 E HN 0.168 nan 8.360 nan 0.000 0.483 258 M N 1.925 121.433 119.600 -0.152 0.000 3.102 258 M HA 0.067 4.544 4.480 -0.006 0.000 0.269 258 M C -0.188 176.093 176.300 -0.031 0.000 1.551 258 M CA 0.345 55.384 55.300 -0.435 0.000 1.629 258 M CB 0.008 32.172 32.600 -0.727 0.000 1.324 258 M HN 0.270 nan 8.290 nan 0.000 0.509 259 L N 0.948 122.280 121.223 0.183 0.000 2.349 259 L HA 0.218 4.554 4.340 -0.006 0.000 0.200 259 L C 1.133 178.221 176.870 0.364 0.000 1.064 259 L CA 0.087 55.072 54.840 0.242 0.000 0.821 259 L CB -0.032 42.105 42.059 0.131 0.000 1.027 259 L HN 0.659 nan 8.230 nan 0.000 0.476 260 S N -2.305 113.493 115.700 0.162 0.000 2.998 260 S HA 0.598 5.064 4.470 -0.006 0.000 0.321 260 S C -0.580 173.634 174.600 -0.643 0.000 1.171 260 S CA -0.613 57.464 58.200 -0.207 0.000 0.882 260 S CB 2.118 65.291 63.200 -0.045 0.000 1.301 260 S HN -0.062 nan 8.310 nan 0.000 0.629 261 S N -0.134 115.169 115.700 -0.661 0.000 2.603 261 S HA 0.472 4.938 4.470 -0.006 0.000 0.274 261 S C 0.665 174.924 174.600 -0.568 0.000 1.168 261 S CA -0.053 57.685 58.200 -0.771 0.000 0.963 261 S CB 1.107 63.499 63.200 -1.347 0.000 1.078 261 S HN 0.916 nan 8.310 nan 0.000 0.477 262 T N 1.131 115.493 114.554 -0.320 0.000 2.778 262 T HA 0.002 4.349 4.350 -0.006 0.000 0.269 262 T C 0.994 175.578 174.700 -0.192 0.000 1.050 262 T CA 1.668 63.655 62.100 -0.189 0.000 1.137 262 T CB -0.683 68.118 68.868 -0.112 0.000 0.860 262 T HN 0.924 nan 8.240 nan 0.000 0.468 263 T N -0.869 113.507 114.554 -0.298 0.000 3.032 263 T HA 0.618 4.965 4.350 -0.006 0.000 0.312 263 T C -1.526 172.965 174.700 -0.349 0.000 1.078 263 T CA -1.099 60.880 62.100 -0.202 0.000 1.028 263 T CB 1.461 70.274 68.868 -0.092 0.000 1.091 263 T HN 0.168 nan 8.240 nan 0.000 0.457 264 Y N 2.112 122.384 120.300 -0.047 0.000 2.487 264 Y HA 0.658 5.204 4.550 -0.007 0.000 0.337 264 Y C -1.775 174.129 175.900 0.006 0.000 1.076 264 Y CA -2.091 55.987 58.100 -0.037 0.000 1.115 264 Y CB 1.246 39.668 38.460 -0.063 0.000 1.235 264 Y HN 0.575 nan 8.280 nan 0.000 0.468 265 P HA 0.234 nan 4.420 nan 0.000 0.273 265 P C -1.154 176.241 177.300 0.158 0.000 1.250 265 P CA -0.219 62.994 63.100 0.188 0.000 0.793 265 P CB 1.692 33.369 31.700 -0.038 0.000 1.011 266 V N 0.295 120.298 119.914 0.148 0.000 2.962 266 V HA 0.385 4.501 4.120 -0.006 0.000 0.313 266 V C -0.991 175.197 176.094 0.157 0.000 1.099 266 V CA -0.900 61.453 62.300 0.088 0.000 0.971 266 V CB 2.556 34.340 31.823 -0.066 0.000 1.028 266 V HN 0.254 nan 8.190 nan 0.000 0.430 267 V N 5.875 125.879 119.914 0.150 0.000 2.357 267 V HA 0.451 4.567 4.120 -0.006 0.000 0.284 267 V C -0.239 175.930 176.094 0.124 0.000 1.018 267 V CA -0.603 61.783 62.300 0.144 0.000 0.841 267 V CB 1.505 33.422 31.823 0.156 0.000 0.991 267 V HN 0.611 nan 8.190 nan 0.000 0.437 268 V N 5.876 125.864 119.914 0.122 0.000 2.385 268 V HA 0.358 4.474 4.120 -0.006 0.000 0.269 268 V C 0.212 176.343 176.094 0.061 0.000 1.043 268 V CA -0.614 61.749 62.300 0.106 0.000 0.906 268 V CB 1.149 33.020 31.823 0.080 0.000 0.995 268 V HN 0.800 nan 8.190 nan 0.000 0.467 269 K N 6.300 126.740 120.400 0.067 0.000 2.339 269 K HA 0.604 4.920 4.320 -0.006 0.000 0.264 269 K C -0.645 175.993 176.600 0.063 0.000 0.986 269 K CA -0.316 56.002 56.287 0.052 0.000 0.866 269 K CB 1.590 34.123 32.500 0.055 0.000 1.103 269 K HN 0.594 nan 8.250 nan 0.000 0.441 270 M N 1.783 121.390 119.600 0.010 0.000 2.318 270 M HA 0.268 4.744 4.480 -0.006 0.000 0.347 270 M C 1.023 177.294 176.300 -0.048 0.000 1.175 270 M CA -0.081 55.207 55.300 -0.021 0.000 1.075 270 M CB 1.302 33.856 32.600 -0.077 0.000 1.614 270 M HN 0.922 nan 8.290 nan 0.000 0.456 271 G N 1.120 109.852 108.800 -0.114 0.000 2.564 271 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.309 271 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.309 271 G C -0.466 174.436 174.900 0.004 0.000 1.320 271 G CA 0.217 45.152 45.100 -0.276 0.000 0.941 271 G HN 0.961 nan 8.290 nan 0.000 0.543 272 H N 0.986 119.952 119.070 -0.172 0.000 2.702 272 H HA 0.686 5.238 4.556 -0.007 0.000 0.252 272 H C 0.503 175.615 175.328 -0.360 0.000 1.493 272 H CA 0.712 56.711 56.048 -0.082 0.000 1.273 272 H CB -0.361 29.397 29.762 -0.006 0.000 1.537 272 H HN 0.865 nan 8.280 nan 0.000 0.547 273 A N 4.317 126.877 122.820 -0.433 0.000 2.313 273 A HA 0.724 5.040 4.320 -0.006 0.000 0.323 273 A C -0.967 176.231 177.584 -0.643 0.000 1.133 273 A CA -0.569 51.092 52.037 -0.627 0.000 0.847 273 A CB 1.193 20.013 19.000 -0.300 0.000 1.308 273 A HN 0.904 nan 8.150 nan 0.000 0.475 274 H N -2.188 116.755 119.070 -0.212 0.000 3.024 274 H HA 0.497 5.049 4.556 -0.006 0.000 0.324 274 H C -0.711 174.564 175.328 -0.087 0.000 1.347 274 H CA -0.470 55.473 56.048 -0.176 0.000 1.182 274 H CB 0.778 30.329 29.762 -0.352 0.000 1.889 274 H HN 1.025 nan 8.280 nan 0.000 0.528 275 S N -0.060 115.717 115.700 0.130 0.000 3.978 275 S HA -0.113 4.353 4.470 -0.006 0.000 0.402 275 S C 1.333 175.964 174.600 0.052 0.000 0.927 275 S CA 1.126 59.382 58.200 0.093 0.000 1.197 275 S CB -1.812 61.453 63.200 0.109 0.000 0.855 275 S HN 1.811 nan 8.310 nan 0.000 0.524 276 G N 0.225 109.052 108.800 0.045 0.000 2.200 276 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.268 276 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.268 276 G C 0.033 174.938 174.900 0.008 0.000 0.986 276 G CA 1.137 46.256 45.100 0.031 0.000 0.677 276 G HN 0.670 nan 8.290 nan 0.000 0.532 277 M N -0.569 119.024 119.600 -0.011 0.000 2.300 277 M HA 0.501 4.978 4.480 -0.006 0.000 0.348 277 M C 1.394 177.650 176.300 -0.074 0.000 1.151 277 M CA 0.640 55.914 55.300 -0.044 0.000 1.046 277 M CB 1.734 34.300 32.600 -0.056 0.000 1.647 277 M HN 0.931 nan 8.290 nan 0.000 0.451 278 G N 2.075 110.833 108.800 -0.070 0.000 2.195 278 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.246 278 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.246 278 G C -0.200 174.677 174.900 -0.038 0.000 0.984 278 G CA -0.121 44.933 45.100 -0.076 0.000 0.633 278 G HN 0.522 nan 8.290 nan 0.000 0.525 279 K N 0.125 120.514 120.400 -0.019 0.000 2.172 279 K HA 0.753 5.069 4.320 -0.006 0.000 0.276 279 K C -0.249 176.355 176.600 0.007 0.000 1.013 279 K CA -0.451 55.841 56.287 0.009 0.000 0.913 279 K CB 2.309 34.824 32.500 0.026 0.000 1.055 279 K HN 0.239 nan 8.250 nan 0.000 0.461 280 V N 2.791 122.716 119.914 0.019 0.000 2.711 280 V HA 0.261 4.377 4.120 -0.006 0.000 0.304 280 V C -0.946 175.168 176.094 0.034 0.000 1.097 280 V CA -1.003 61.305 62.300 0.013 0.000 0.906 280 V CB 2.009 33.830 31.823 -0.003 0.000 1.015 280 V HN 0.630 nan 8.190 nan 0.000 0.427 281 K N 4.192 124.598 120.400 0.010 0.000 2.262 281 K HA 0.641 4.957 4.320 -0.006 0.000 0.282 281 K C -1.056 175.544 176.600 0.001 0.000 1.066 281 K CA -0.307 55.973 56.287 -0.010 0.000 0.901 281 K CB 1.338 33.766 32.500 -0.120 0.000 1.089 281 K HN 0.499 nan 8.250 nan 0.000 0.476 282 V N 4.471 124.433 119.914 0.079 0.000 2.427 282 V HA 0.109 4.225 4.120 -0.006 0.000 0.286 282 V C 0.132 176.308 176.094 0.137 0.000 1.034 282 V CA -0.525 61.857 62.300 0.136 0.000 0.893 282 V CB 1.512 33.520 31.823 0.308 0.000 0.982 282 V HN 0.821 nan 8.190 nan 0.000 0.452 283 D N 2.542 122.961 120.400 0.032 0.000 2.366 283 D HA 0.111 4.747 4.640 -0.006 0.000 0.205 283 D C 0.374 176.545 176.300 -0.215 0.000 1.022 283 D CA 0.592 54.577 54.000 -0.025 0.000 0.868 283 D CB 0.368 41.126 40.800 -0.071 0.000 0.953 283 D HN 0.821 nan 8.370 nan 0.000 0.514 284 N N -1.639 116.803 118.700 -0.429 0.000 2.927 284 N HA 0.087 4.823 4.740 -0.006 0.000 0.248 284 N C 0.372 175.380 175.510 -0.836 0.000 1.443 284 N CA -0.644 51.888 53.050 -0.865 0.000 0.870 284 N CB 1.384 39.614 38.487 -0.429 0.000 1.444 284 N HN -0.361 nan 8.380 nan 0.000 0.519 285 Q N -0.035 119.254 119.800 -0.853 0.000 2.062 285 Q HA -0.225 4.111 4.340 -0.006 0.000 0.209 285 Q C 1.012 176.982 176.000 -0.051 0.000 0.996 285 Q CA 2.309 57.911 55.803 -0.336 0.000 0.859 285 Q CB -0.555 27.996 28.738 -0.312 0.000 0.920 285 Q HN 0.793 nan 8.270 nan 0.000 0.415 286 H N -0.960 118.073 119.070 -0.061 0.000 2.421 286 H HA -0.092 4.460 4.556 -0.006 0.000 0.298 286 H C 1.246 176.574 175.328 -0.001 0.000 1.087 286 H CA 0.909 56.946 56.048 -0.018 0.000 1.330 286 H CB 0.160 29.898 29.762 -0.040 0.000 1.388 286 H HN 0.377 nan 8.280 nan 0.000 0.526 287 D N -0.102 120.354 120.400 0.093 0.000 2.234 287 D HA -0.103 4.533 4.640 -0.006 0.000 0.205 287 D C 1.646 178.015 176.300 0.114 0.000 0.962 287 D CA 0.403 54.444 54.000 0.068 0.000 0.855 287 D CB -0.219 40.596 40.800 0.026 0.000 0.951 287 D HN 0.242 nan 8.370 nan 0.000 0.500 288 F N 1.537 121.494 119.950 0.011 0.000 2.113 288 F HA -0.132 4.392 4.527 -0.005 0.000 0.297 288 F C 2.155 177.969 175.800 0.024 0.000 1.103 288 F CA 1.418 59.454 58.000 0.059 0.000 1.248 288 F CB -0.257 38.841 39.000 0.163 0.000 0.999 288 F HN -0.136 nan 8.300 nan 0.000 0.475 289 Q N -0.025 119.835 119.800 0.100 0.000 2.234 289 Q HA -0.212 4.124 4.340 -0.006 0.000 0.206 289 Q C 1.717 177.675 176.000 -0.070 0.000 0.980 289 Q CA 1.749 57.550 55.803 -0.003 0.000 0.869 289 Q CB -0.245 28.547 28.738 0.090 0.000 0.912 289 Q HN 0.432 nan 8.270 nan 0.000 0.436 290 D N 0.054 120.425 120.400 -0.049 0.000 2.137 290 D HA -0.082 4.554 4.640 -0.006 0.000 0.202 290 D C 1.728 177.958 176.300 -0.115 0.000 0.970 290 D CA 0.758 54.719 54.000 -0.065 0.000 0.837 290 D CB 0.067 40.844 40.800 -0.037 0.000 0.981 290 D HN 0.178 nan 8.370 nan 0.000 0.475 291 I N 1.380 121.860 120.570 -0.151 0.000 2.394 291 I HA -0.127 4.039 4.170 -0.006 0.000 0.251 291 I C 2.391 178.344 176.117 -0.274 0.000 1.136 291 I CA 0.438 61.624 61.300 -0.190 0.000 1.425 291 I CB -1.085 36.812 38.000 -0.171 0.000 1.079 291 I HN -0.142 nan 8.210 nan 0.000 0.425 292 A N 1.092 123.691 122.820 -0.368 0.000 1.930 292 A HA -0.183 4.133 4.320 -0.006 0.000 0.217 292 A C 2.524 179.997 177.584 -0.185 0.000 1.175 292 A CA 2.029 53.856 52.037 -0.350 0.000 0.627 292 A CB -0.700 18.057 19.000 -0.404 0.000 0.815 292 A HN 0.538 nan 8.150 nan 0.000 0.443 293 S N -0.537 115.074 115.700 -0.148 0.000 2.423 293 S HA -0.077 4.389 4.470 -0.006 0.000 0.231 293 S C 1.658 176.140 174.600 -0.196 0.000 1.014 293 S CA 1.307 59.431 58.200 -0.126 0.000 0.965 293 S CB -0.645 62.507 63.200 -0.081 0.000 0.785 293 S HN 0.220 nan 8.310 nan 0.000 0.495 294 V N 1.476 121.279 119.914 -0.184 0.000 2.548 294 V HA -0.036 4.080 4.120 -0.006 0.000 0.249 294 V C 2.554 178.514 176.094 -0.224 0.000 1.055 294 V CA 1.190 63.384 62.300 -0.177 0.000 1.065 294 V CB -0.506 31.233 31.823 -0.139 0.000 0.681 294 V HN 0.456 nan 8.190 nan 0.000 0.462 295 V N 0.394 120.153 119.914 -0.258 0.000 2.626 295 V HA -0.187 3.929 4.120 -0.006 0.000 0.252 295 V C 2.639 178.472 176.094 -0.435 0.000 1.067 295 V CA 1.620 63.760 62.300 -0.267 0.000 1.081 295 V CB -0.866 30.835 31.823 -0.204 0.000 0.686 295 V HN 0.550 nan 8.190 nan 0.000 0.468 296 A N 0.372 122.739 122.820 -0.755 0.000 1.877 296 A HA -0.154 4.163 4.320 -0.006 0.000 0.216 296 A C 2.115 179.419 177.584 -0.467 0.000 1.186 296 A CA 1.750 53.084 52.037 -1.172 0.000 0.620 296 A CB -0.514 17.891 19.000 -0.993 0.000 0.822 296 A HN 0.522 nan 8.150 nan 0.000 0.443 297 L N 0.234 121.270 121.223 -0.313 0.000 2.275 297 L HA -0.108 4.228 4.340 -0.006 0.000 0.215 297 L C 2.558 179.328 176.870 -0.167 0.000 1.119 297 L CA 1.505 56.230 54.840 -0.191 0.000 0.790 297 L CB -1.014 40.956 42.059 -0.149 0.000 0.919 297 L HN 0.600 nan 8.230 nan 0.000 0.443 298 T N -3.471 110.968 114.554 -0.191 0.000 3.055 298 T HA -0.042 4.304 4.350 -0.006 0.000 0.265 298 T C 0.877 175.490 174.700 -0.146 0.000 1.111 298 T CA -0.074 61.929 62.100 -0.162 0.000 1.118 298 T CB -0.217 68.548 68.868 -0.172 0.000 0.909 298 T HN 0.264 nan 8.240 nan 0.000 0.501 299 K N 1.122 121.434 120.400 -0.147 0.000 3.148 299 K HA -0.154 4.162 4.320 -0.006 0.000 0.267 299 K C 0.022 176.572 176.600 -0.083 0.000 0.996 299 K CA 0.724 56.955 56.287 -0.093 0.000 0.737 299 K CB -2.192 30.266 32.500 -0.069 0.000 1.308 299 K HN 0.580 nan 8.250 nan 0.000 0.470 300 T N -1.413 113.075 114.554 -0.109 0.000 2.665 300 T HA 0.478 4.824 4.350 -0.006 0.000 0.303 300 T C -1.299 173.332 174.700 -0.114 0.000 1.334 300 T CA -0.874 61.132 62.100 -0.157 0.000 1.011 300 T CB 0.708 69.392 68.868 -0.307 0.000 1.573 300 T HN 0.243 nan 8.240 nan 0.000 0.492 301 Y N 0.743 121.066 120.300 0.038 0.000 2.281 301 Y HA 0.822 5.369 4.550 -0.005 0.000 0.337 301 Y C -0.097 175.799 175.900 -0.006 0.000 1.304 301 Y CA -0.831 57.258 58.100 -0.018 0.000 1.465 301 Y CB 0.037 38.523 38.460 0.044 0.000 1.350 301 Y HN 0.828 nan 8.280 nan 0.000 0.575 302 A N 0.608 123.576 122.820 0.247 0.000 2.609 302 A HA 0.786 5.102 4.320 -0.006 0.000 0.291 302 A C -0.794 176.929 177.584 0.232 0.000 1.096 302 A CA -0.311 51.854 52.037 0.214 0.000 0.684 302 A CB 1.089 20.127 19.000 0.064 0.000 1.282 302 A HN 1.334 nan 8.150 nan 0.000 0.412 303 T N -1.415 113.278 114.554 0.232 0.000 2.903 303 T HA 0.834 5.180 4.350 -0.006 0.000 0.299 303 T C -0.395 174.425 174.700 0.200 0.000 1.093 303 T CA 0.008 62.233 62.100 0.209 0.000 1.002 303 T CB 1.554 70.477 68.868 0.092 0.000 1.127 303 T HN 1.845 nan 8.240 nan 0.000 0.488 304 T N -0.714 113.973 114.554 0.221 0.000 2.900 304 T HA 0.808 5.154 4.350 -0.006 0.000 0.295 304 T C -1.096 173.649 174.700 0.075 0.000 1.044 304 T CA -0.842 61.380 62.100 0.204 0.000 0.995 304 T CB 2.028 71.114 68.868 0.364 0.000 1.072 304 T HN 1.058 nan 8.240 nan 0.000 0.473 305 E N 0.880 121.103 120.200 0.038 0.000 2.390 305 E HA 0.534 4.880 4.350 -0.006 0.000 0.277 305 E C -3.312 173.275 176.600 -0.022 0.000 0.939 305 E CA -2.706 53.683 56.400 -0.019 0.000 0.769 305 E CB 1.546 31.215 29.700 -0.052 0.000 1.251 305 E HN 0.299 nan 8.360 nan 0.000 0.450 306 P HA -0.013 nan 4.420 nan 0.000 0.265 306 P C -0.864 176.408 177.300 -0.046 0.000 1.193 306 P CA -0.014 63.044 63.100 -0.070 0.000 0.765 306 P CB 0.059 31.690 31.700 -0.115 0.000 0.823 307 F N 4.624 124.517 119.950 -0.096 0.000 2.450 307 F HA 0.370 4.893 4.527 -0.006 0.000 0.339 307 F C -0.194 175.532 175.800 -0.122 0.000 1.146 307 F CA -0.194 57.759 58.000 -0.078 0.000 1.267 307 F CB 0.250 39.231 39.000 -0.031 0.000 1.178 307 F HN 0.159 nan 8.300 nan 0.000 0.585 308 I N 4.496 124.249 120.570 -1.362 0.000 2.406 308 I HA 0.152 4.318 4.170 -0.006 0.000 0.290 308 I C -0.840 174.637 176.117 -1.066 0.000 0.999 308 I CA -0.835 59.877 61.300 -0.981 0.000 1.124 308 I CB 1.526 39.113 38.000 -0.688 0.000 1.289 308 I HN 0.462 nan 8.210 nan 0.000 0.441 309 D N 6.444 126.550 120.400 -0.490 0.000 2.483 309 D HA 0.291 4.927 4.640 -0.006 0.000 0.220 309 D C -0.090 176.106 176.300 -0.174 0.000 1.173 309 D CA 0.000 53.880 54.000 -0.200 0.000 0.964 309 D CB 0.818 41.608 40.800 -0.016 0.000 1.046 309 D HN 0.563 nan 8.370 nan 0.000 0.517 310 A N 3.898 126.610 122.820 -0.181 0.000 2.362 310 A HA 0.139 4.455 4.320 -0.006 0.000 0.276 310 A C 1.411 178.982 177.584 -0.021 0.000 1.153 310 A CA -0.407 51.558 52.037 -0.120 0.000 0.813 310 A CB 0.761 19.693 19.000 -0.113 0.000 1.081 310 A HN 0.559 nan 8.150 nan 0.000 0.507 311 K N 1.114 121.503 120.400 -0.018 0.000 2.167 311 K HA 0.044 4.360 4.320 -0.006 0.000 0.203 311 K C -0.291 176.439 176.600 0.217 0.000 1.052 311 K CA 1.402 57.755 56.287 0.110 0.000 0.956 311 K CB -0.023 32.594 32.500 0.196 0.000 0.735 311 K HN 0.869 nan 8.250 nan 0.000 0.451 312 Y N -1.497 118.896 120.300 0.154 0.000 2.814 312 Y HA 0.306 4.852 4.550 -0.007 0.000 0.348 312 Y C -2.246 173.737 175.900 0.138 0.000 1.245 312 Y CA -2.042 56.133 58.100 0.125 0.000 1.086 312 Y CB 0.500 39.025 38.460 0.107 0.000 1.373 312 Y HN 0.052 nan 8.280 nan 0.000 0.451 313 D N 0.108 120.756 120.400 0.414 0.000 2.601 313 D HA 0.704 5.340 4.640 -0.006 0.000 0.230 313 D C -1.662 174.849 176.300 0.352 0.000 1.106 313 D CA -0.757 53.421 54.000 0.298 0.000 0.873 313 D CB 2.677 43.567 40.800 0.149 0.000 1.515 313 D HN 0.581 nan 8.370 nan 0.000 0.468 314 V N 0.343 120.422 119.914 0.275 0.000 2.960 314 V HA 0.668 4.784 4.120 -0.006 0.000 0.315 314 V C -0.460 175.705 176.094 0.118 0.000 1.087 314 V CA -1.043 61.367 62.300 0.184 0.000 0.982 314 V CB 1.864 33.764 31.823 0.129 0.000 1.039 314 V HN 0.698 nan 8.190 nan 0.000 0.437 315 R N 1.965 122.521 120.500 0.093 0.000 2.500 315 R HA 0.595 4.931 4.340 -0.006 0.000 0.299 315 R C -1.985 174.362 176.300 0.080 0.000 1.038 315 R CA -0.573 55.590 56.100 0.106 0.000 0.903 315 R CB 1.259 31.642 30.300 0.138 0.000 1.177 315 R HN 0.671 nan 8.270 nan 0.000 0.455 316 I N 5.233 125.837 120.570 0.057 0.000 2.297 316 I HA 0.141 4.307 4.170 -0.006 0.000 0.291 316 I C 0.289 176.483 176.117 0.128 0.000 1.033 316 I CA -0.081 61.250 61.300 0.051 0.000 1.253 316 I CB 1.555 39.570 38.000 0.025 0.000 1.396 316 I HN 0.504 nan 8.210 nan 0.000 0.476 317 Q N 6.118 125.995 119.800 0.129 0.000 2.248 317 Q HA 0.658 4.994 4.340 -0.006 0.000 0.263 317 Q C -0.821 175.219 176.000 0.067 0.000 1.007 317 Q CA -1.142 54.730 55.803 0.114 0.000 0.877 317 Q CB 2.427 31.242 28.738 0.129 0.000 1.315 317 Q HN 0.458 nan 8.270 nan 0.000 0.454 318 K N 2.414 122.810 120.400 -0.006 0.000 2.615 318 K HA 0.420 4.736 4.320 -0.006 0.000 0.249 318 K C -1.834 174.690 176.600 -0.126 0.000 0.977 318 K CA -0.458 55.724 56.287 -0.175 0.000 0.833 318 K CB 1.333 33.691 32.500 -0.235 0.000 1.208 318 K HN 0.804 nan 8.250 nan 0.000 0.443 319 I N 4.896 125.382 120.570 -0.141 0.000 2.437 319 I HA 0.297 4.463 4.170 -0.006 0.000 0.279 319 I C 0.819 176.871 176.117 -0.109 0.000 1.028 319 I CA -0.179 61.072 61.300 -0.082 0.000 1.142 319 I CB 1.280 39.258 38.000 -0.036 0.000 1.266 319 I HN 1.074 nan 8.210 nan 0.000 0.461 320 G N 5.802 114.546 108.800 -0.093 0.000 2.565 320 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.295 320 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.295 320 G C 0.472 175.285 174.900 -0.145 0.000 1.165 320 G CA -0.055 44.996 45.100 -0.081 0.000 0.977 320 G HN 0.506 nan 8.290 nan 0.000 0.546 321 Q N 1.511 121.242 119.800 -0.116 0.000 2.204 321 Q HA 0.235 4.571 4.340 -0.006 0.000 0.209 321 Q C 0.628 176.539 176.000 -0.148 0.000 0.861 321 Q CA -0.102 55.629 55.803 -0.120 0.000 0.971 321 Q CB 0.025 28.768 28.738 0.009 0.000 1.095 321 Q HN 0.543 nan 8.270 nan 0.000 0.486 322 N N 0.370 118.944 118.700 -0.211 0.000 2.421 322 N HA 0.170 4.906 4.740 -0.006 0.000 0.285 322 N C -1.429 173.958 175.510 -0.205 0.000 1.027 322 N CA -0.140 52.848 53.050 -0.103 0.000 0.918 322 N CB 0.718 39.174 38.487 -0.053 0.000 1.152 322 N HN -0.127 nan 8.380 nan 0.000 0.485 323 Y N 1.636 121.932 120.300 -0.006 0.000 2.393 323 Y HA 0.457 5.003 4.550 -0.006 0.000 0.341 323 Y C 0.116 175.995 175.900 -0.035 0.000 0.988 323 Y CA -0.692 57.407 58.100 -0.003 0.000 1.078 323 Y CB 1.831 40.293 38.460 0.003 0.000 1.203 323 Y HN 0.210 nan 8.280 nan 0.000 0.453 324 K N 1.690 122.153 120.400 0.105 0.000 2.498 324 K HA 0.866 5.182 4.320 -0.006 0.000 0.254 324 K C -1.479 175.077 176.600 -0.073 0.000 0.933 324 K CA -1.009 55.250 56.287 -0.046 0.000 0.806 324 K CB 2.533 34.986 32.500 -0.077 0.000 1.301 324 K HN 0.718 nan 8.250 nan 0.000 0.432 325 A N 2.835 125.535 122.820 -0.200 0.000 2.330 325 A HA 0.682 4.998 4.320 -0.006 0.000 0.313 325 A C -1.715 175.705 177.584 -0.274 0.000 1.124 325 A CA -0.474 51.467 52.037 -0.159 0.000 0.774 325 A CB 0.447 19.392 19.000 -0.092 0.000 1.198 325 A HN 0.614 nan 8.150 nan 0.000 0.465 326 Y N 0.688 120.989 120.300 0.002 0.000 2.524 326 Y HA 0.697 5.243 4.550 -0.006 0.000 0.344 326 Y C 0.127 176.029 175.900 0.004 0.000 1.012 326 Y CA -0.743 57.365 58.100 0.014 0.000 1.068 326 Y CB 2.434 40.912 38.460 0.029 0.000 1.249 326 Y HN 0.693 nan 8.280 nan 0.000 0.468 327 M N 3.617 123.330 119.600 0.189 0.000 2.326 327 M HA 0.528 5.004 4.480 -0.006 0.000 0.306 327 M C -1.448 174.917 176.300 0.108 0.000 1.054 327 M CA -0.642 54.718 55.300 0.099 0.000 0.922 327 M CB 1.708 34.271 32.600 -0.062 0.000 1.632 327 M HN 0.846 nan 8.290 nan 0.000 0.436 328 R N 2.679 123.255 120.500 0.127 0.000 2.637 328 R HA 0.779 5.115 4.340 -0.006 0.000 0.291 328 R C -1.405 174.970 176.300 0.125 0.000 0.963 328 R CA -0.162 55.999 56.100 0.101 0.000 0.901 328 R CB 2.391 32.742 30.300 0.084 0.000 1.160 328 R HN 0.826 nan 8.270 nan 0.000 0.457 345 E N 2.565 122.834 120.200 0.116 0.000 2.146 345 E HA 0.208 4.554 4.350 -0.006 0.000 0.282 345 E C -0.403 176.302 176.600 0.176 0.000 0.989 345 E CA -0.118 56.352 56.400 0.117 0.000 0.799 345 E CB 1.276 30.998 29.700 0.036 0.000 1.088 345 E HN 0.391 nan 8.360 nan 0.000 0.397 346 Q N 4.919 124.830 119.800 0.185 0.000 2.286 346 Q HA 0.260 4.596 4.340 -0.006 0.000 0.267 346 Q C -0.179 175.785 176.000 -0.060 0.000 1.028 346 Q CA -0.237 55.541 55.803 -0.040 0.000 0.901 346 Q CB 0.301 28.973 28.738 -0.110 0.000 1.183 346 Q HN 0.674 nan 8.270 nan 0.000 0.392 347 I N 0.092 120.608 120.570 -0.091 0.000 3.100 347 I HA 0.841 5.007 4.170 -0.006 0.000 0.312 347 I C -0.470 175.620 176.117 -0.046 0.000 1.063 347 I CA -1.414 59.855 61.300 -0.051 0.000 1.031 347 I CB 1.568 39.550 38.000 -0.029 0.000 1.243 347 I HN 0.596 nan 8.210 nan 0.000 0.483 348 A N 3.451 126.257 122.820 -0.022 0.000 2.340 348 A HA 0.559 4.875 4.320 -0.006 0.000 0.268 348 A C 0.143 177.748 177.584 0.035 0.000 1.100 348 A CA -0.605 51.419 52.037 -0.022 0.000 0.803 348 A CB 0.462 19.434 19.000 -0.047 0.000 1.043 348 A HN 0.697 nan 8.150 nan 0.000 0.488 349 M N 1.767 121.376 119.600 0.016 0.000 2.241 349 M HA 0.283 4.759 4.480 -0.006 0.000 0.335 349 M C 0.673 176.927 176.300 -0.076 0.000 1.122 349 M CA 0.397 55.728 55.300 0.053 0.000 1.164 349 M CB 0.797 33.380 32.600 -0.029 0.000 1.459 349 M HN 0.923 nan 8.290 nan 0.000 0.461 350 S N 0.310 115.915 115.700 -0.159 0.000 2.671 350 S HA 0.463 4.929 4.470 -0.006 0.000 0.299 350 S C 0.248 174.690 174.600 -0.262 0.000 1.116 350 S CA -0.875 57.142 58.200 -0.304 0.000 0.912 350 S CB 1.647 64.504 63.200 -0.572 0.000 1.130 350 S HN 0.592 nan 8.310 nan 0.000 0.501 351 D N 0.415 120.671 120.400 -0.240 0.000 2.178 351 D HA -0.051 4.585 4.640 -0.006 0.000 0.202 351 D C 1.844 178.012 176.300 -0.220 0.000 0.974 351 D CA 0.907 54.791 54.000 -0.194 0.000 0.841 351 D CB -0.183 40.530 40.800 -0.144 0.000 0.953 351 D HN 0.619 nan 8.370 nan 0.000 0.478 352 R N -0.399 119.906 120.500 -0.324 0.000 2.073 352 R HA -0.172 4.164 4.340 -0.006 0.000 0.234 352 R C 2.088 177.945 176.300 -0.739 0.000 1.134 352 R CA 1.085 56.918 56.100 -0.444 0.000 0.952 352 R CB -0.201 29.803 30.300 -0.493 0.000 0.850 352 R HN 0.112 nan 8.270 nan 0.000 0.433 353 Y N 1.010 120.847 120.300 -0.772 0.000 2.145 353 Y HA -0.166 4.380 4.550 -0.006 0.000 0.286 353 Y C 2.272 178.004 175.900 -0.279 0.000 1.145 353 Y CA 1.246 58.920 58.100 -0.710 0.000 1.148 353 Y CB -0.632 37.600 38.460 -0.380 0.000 0.981 353 Y HN 0.106 nan 8.280 nan 0.000 0.507 354 K N 0.037 120.407 120.400 -0.050 0.000 2.147 354 K HA -0.185 4.131 4.320 -0.006 0.000 0.205 354 K C 2.086 178.732 176.600 0.076 0.000 1.049 354 K CA 1.034 57.297 56.287 -0.041 0.000 0.936 354 K CB -0.371 31.975 32.500 -0.257 0.000 0.722 354 K HN 0.216 nan 8.250 nan 0.000 0.446 355 L N 0.397 121.642 121.223 0.037 0.000 2.027 355 L HA -0.130 4.206 4.340 -0.006 0.000 0.206 355 L C 1.756 178.860 176.870 0.391 0.000 1.074 355 L CA 1.599 56.536 54.840 0.163 0.000 0.745 355 L CB -0.637 41.508 42.059 0.143 0.000 0.898 355 L HN 0.260 nan 8.230 nan 0.000 0.433 356 W N -0.709 120.734 121.300 0.240 0.000 2.317 356 W HA -0.176 4.480 4.660 -0.006 0.000 0.318 356 W C 2.828 179.508 176.519 0.268 0.000 1.227 356 W CA 1.456 58.980 57.345 0.299 0.000 1.269 356 W CB -1.524 28.032 29.460 0.159 0.000 1.155 356 W HN 0.088 nan 8.180 nan 0.000 0.484 357 V N 0.622 120.817 119.914 0.469 0.000 2.453 357 V HA -0.219 3.897 4.120 -0.006 0.000 0.247 357 V C 1.944 178.205 176.094 0.278 0.000 1.048 357 V CA 2.318 64.822 62.300 0.340 0.000 1.049 357 V CB -0.540 31.474 31.823 0.318 0.000 0.672 357 V HN -0.066 nan 8.190 nan 0.000 0.457 358 D N -0.443 120.133 120.400 0.293 0.000 2.097 358 D HA -0.141 4.495 4.640 -0.006 0.000 0.195 358 D C 2.218 178.608 176.300 0.151 0.000 0.989 358 D CA 1.955 56.089 54.000 0.223 0.000 0.827 358 D CB -0.460 40.466 40.800 0.210 0.000 0.966 358 D HN 0.419 nan 8.370 nan 0.000 0.456 359 T N 0.288 114.940 114.554 0.163 0.000 2.635 359 T HA -0.176 4.170 4.350 -0.006 0.000 0.267 359 T C 2.233 176.960 174.700 0.044 0.000 1.040 359 T CA 1.240 63.383 62.100 0.072 0.000 1.156 359 T CB -0.530 68.382 68.868 0.074 0.000 0.863 359 T HN 0.242 nan 8.240 nan 0.000 0.430 360 C N 1.991 121.371 119.300 0.133 0.000 2.432 360 C HA -0.004 4.453 4.460 -0.006 0.000 0.280 360 C C 3.119 178.162 174.990 0.088 0.000 1.353 360 C CA 0.837 59.917 59.018 0.103 0.000 1.766 360 C CB -1.375 26.477 27.740 0.185 0.000 1.924 360 C HN 0.745 nan 8.230 nan 0.000 0.509 361 S N 0.941 116.704 115.700 0.105 0.000 2.555 361 S HA -0.071 4.395 4.470 -0.006 0.000 0.230 361 S C 1.148 175.787 174.600 0.065 0.000 0.978 361 S CA 0.975 59.229 58.200 0.090 0.000 0.934 361 S CB -0.586 62.661 63.200 0.079 0.000 0.766 361 S HN 0.756 nan 8.310 nan 0.000 0.533 362 E N 1.100 121.320 120.200 0.033 0.000 2.472 362 E HA 0.273 4.619 4.350 -0.006 0.000 0.196 362 E C 0.821 177.408 176.600 -0.022 0.000 1.033 362 E CA -0.208 56.200 56.400 0.013 0.000 0.886 362 E CB 0.070 29.767 29.700 -0.006 0.000 0.944 362 E HN 0.819 nan 8.360 nan 0.000 0.492 363 I N -1.642 118.881 120.570 -0.079 0.000 2.882 363 I HA 0.015 4.181 4.170 -0.006 0.000 0.286 363 I C -0.264 175.795 176.117 -0.097 0.000 1.139 363 I CA -0.653 60.490 61.300 -0.261 0.000 1.379 363 I CB 0.166 37.833 38.000 -0.555 0.000 1.410 363 I HN -0.021 nan 8.210 nan 0.000 0.594 364 F N 3.498 123.519 119.950 0.118 0.000 3.079 364 F HA -0.161 4.362 4.527 -0.006 0.000 0.274 364 F C 1.499 177.460 175.800 0.269 0.000 0.940 364 F CA 1.109 59.248 58.000 0.231 0.000 0.932 364 F CB -2.323 36.822 39.000 0.241 0.000 0.891 364 F HN 1.045 nan 8.300 nan 0.000 0.722 365 G N -1.507 107.457 108.800 0.273 0.000 2.148 365 G HA2 0.299 4.255 3.960 -0.006 0.000 0.254 365 G HA3 0.299 4.255 3.960 -0.006 0.000 0.254 365 G C 0.871 175.858 174.900 0.145 0.000 0.981 365 G CA 0.719 45.926 45.100 0.178 0.000 0.670 365 G HN 2.405 nan 8.290 nan 0.000 0.528 366 G N -1.477 107.411 108.800 0.147 0.000 3.055 366 G HA2 0.320 4.277 3.960 -0.006 0.000 0.685 366 G HA3 0.320 4.277 3.960 -0.006 0.000 0.685 366 G C -0.677 174.307 174.900 0.140 0.000 1.212 366 G CA -0.331 44.838 45.100 0.116 0.000 0.822 366 G HN 1.255 nan 8.290 nan 0.000 0.610 367 L N 2.634 123.926 121.223 0.114 0.000 2.343 367 L HA 0.419 4.755 4.340 -0.006 0.000 0.278 367 L C 0.789 177.691 176.870 0.053 0.000 0.996 367 L CA -1.092 53.809 54.840 0.101 0.000 0.831 367 L CB 1.626 43.758 42.059 0.121 0.000 1.232 367 L HN 0.605 nan 8.230 nan 0.000 0.413 368 D N 2.998 123.423 120.400 0.041 0.000 2.178 368 D HA 0.022 4.658 4.640 -0.006 0.000 0.202 368 D C 0.488 176.786 176.300 -0.003 0.000 0.974 368 D CA 1.643 55.656 54.000 0.022 0.000 0.841 368 D CB 0.656 41.480 40.800 0.039 0.000 0.953 368 D HN 0.343 nan 8.370 nan 0.000 0.478 369 I N 0.632 121.198 120.570 -0.006 0.000 2.478 369 I HA 0.254 4.420 4.170 -0.006 0.000 0.287 369 I C -0.273 175.837 176.117 -0.010 0.000 1.042 369 I CA -0.616 60.676 61.300 -0.014 0.000 1.067 369 I CB 2.352 40.342 38.000 -0.018 0.000 1.233 369 I HN 0.079 nan 8.210 nan 0.000 0.431 370 C N 3.934 123.243 119.300 0.016 0.000 3.306 370 C HA 0.997 5.454 4.460 -0.006 0.000 0.335 370 C C -1.251 173.791 174.990 0.087 0.000 1.382 370 C CA -0.469 58.582 59.018 0.054 0.000 1.254 370 C CB 1.166 28.961 27.740 0.092 0.000 1.555 370 C HN 1.083 nan 8.230 nan 0.000 0.463 371 A N 0.541 123.437 122.820 0.127 0.000 2.594 371 A HA 0.834 5.150 4.320 -0.006 0.000 0.295 371 A C -1.598 176.082 177.584 0.160 0.000 1.071 371 A CA -0.428 51.692 52.037 0.139 0.000 0.685 371 A CB 1.404 20.480 19.000 0.127 0.000 1.285 371 A HN 1.911 nan 8.150 nan 0.000 0.405 372 V N 1.654 121.662 119.914 0.157 0.000 2.409 372 V HA 0.401 4.517 4.120 -0.006 0.000 0.291 372 V C -0.274 175.882 176.094 0.103 0.000 1.020 372 V CA -0.372 62.007 62.300 0.132 0.000 0.848 372 V CB 1.340 33.257 31.823 0.158 0.000 0.990 372 V HN 0.920 nan 8.190 nan 0.000 0.430 373 E N 3.124 123.370 120.200 0.076 0.000 2.174 373 E HA 0.738 5.084 4.350 -0.006 0.000 0.282 373 E C -0.261 176.345 176.600 0.010 0.000 0.992 373 E CA -0.273 56.169 56.400 0.069 0.000 0.803 373 E CB 1.890 31.642 29.700 0.086 0.000 1.090 373 E HN 0.855 nan 8.360 nan 0.000 0.396 374 A N 3.653 126.494 122.820 0.034 0.000 2.435 374 A HA 0.647 4.963 4.320 -0.006 0.000 0.304 374 A C -1.212 176.412 177.584 0.066 0.000 1.064 374 A CA -0.711 51.319 52.037 -0.012 0.000 0.727 374 A CB 0.953 19.912 19.000 -0.069 0.000 1.284 374 A HN 0.564 nan 8.150 nan 0.000 0.415 375 L N 1.751 122.994 121.223 0.034 0.000 2.313 375 L HA 0.393 4.729 4.340 -0.006 0.000 0.283 375 L C -0.397 176.479 176.870 0.010 0.000 1.013 375 L CA -0.628 54.224 54.840 0.020 0.000 0.816 375 L CB 1.601 43.634 42.059 -0.043 0.000 1.236 375 L HN 0.905 nan 8.230 nan 0.000 0.419 376 H N 2.355 121.276 119.070 -0.249 0.000 2.690 376 H HA 0.441 4.993 4.556 -0.007 0.000 0.289 376 H C 0.289 175.417 175.328 -0.335 0.000 1.089 376 H CA -0.318 55.482 56.048 -0.413 0.000 1.299 376 H CB 1.108 30.185 29.762 -1.141 0.000 1.405 376 H HN 0.677 nan 8.280 nan 0.000 0.463 377 G N 3.550 112.084 108.800 -0.443 0.000 2.539 377 G HA2 0.034 3.990 3.960 -0.006 0.000 0.258 377 G HA3 0.034 3.990 3.960 -0.006 0.000 0.258 377 G C 0.431 175.135 174.900 -0.326 0.000 1.202 377 G CA -0.737 44.186 45.100 -0.295 0.000 0.851 377 G HN 0.787 nan 8.290 nan 0.000 0.556 378 K N 0.085 120.405 120.400 -0.133 0.000 2.211 378 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 378 K C 1.783 178.352 176.600 -0.053 0.000 1.047 378 K CA 1.495 57.759 56.287 -0.038 0.000 0.935 378 K CB 0.115 32.617 32.500 0.003 0.000 0.728 378 K HN 0.686 nan 8.250 nan 0.000 0.452 379 D N -0.193 120.151 120.400 -0.094 0.000 2.371 379 D HA -0.049 4.587 4.640 -0.006 0.000 0.234 379 D C 1.013 177.252 176.300 -0.101 0.000 1.049 379 D CA 0.910 54.870 54.000 -0.066 0.000 0.907 379 D CB -0.236 40.537 40.800 -0.045 0.000 0.891 379 D HN 0.273 nan 8.370 nan 0.000 0.531 380 G N 0.623 109.289 108.800 -0.223 0.000 2.168 380 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.257 380 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.257 380 G C 0.207 174.966 174.900 -0.235 0.000 0.997 380 G CA 0.268 45.246 45.100 -0.204 0.000 0.708 380 G HN 0.620 nan 8.290 nan 0.000 0.520 381 R N 0.409 120.713 120.500 -0.327 0.000 2.532 381 R HA 0.487 4.823 4.340 -0.006 0.000 0.295 381 R C -0.792 175.232 176.300 -0.460 0.000 0.968 381 R CA -0.736 55.183 56.100 -0.302 0.000 0.916 381 R CB 0.769 30.921 30.300 -0.247 0.000 1.124 381 R HN 0.184 nan 8.270 nan 0.000 0.463 382 D N 1.749 121.917 120.400 -0.386 0.000 2.217 382 D HA 0.260 4.896 4.640 -0.006 0.000 0.248 382 D C -0.937 174.986 176.300 -0.629 0.000 1.008 382 D CA -0.235 53.606 54.000 -0.265 0.000 0.914 382 D CB 1.546 42.412 40.800 0.110 0.000 1.182 382 D HN 0.574 nan 8.370 nan 0.000 0.451 383 H N 0.246 119.205 119.070 -0.186 0.000 3.018 383 H HA 0.363 4.915 4.556 -0.006 0.000 0.334 383 H C -0.423 174.726 175.328 -0.299 0.000 0.983 383 H CA -0.465 55.438 56.048 -0.242 0.000 1.363 383 H CB 1.087 30.740 29.762 -0.182 0.000 1.668 383 H HN 0.161 nan 8.280 nan 0.000 0.513 384 I N 4.609 124.954 120.570 -0.376 0.000 2.416 384 I HA 0.058 4.224 4.170 -0.006 0.000 0.288 384 I C 1.360 177.380 176.117 -0.163 0.000 1.051 384 I CA 0.083 61.117 61.300 -0.443 0.000 1.375 384 I CB 0.756 38.222 38.000 -0.890 0.000 1.407 384 I HN 0.729 nan 8.210 nan 0.000 0.516 385 I N 3.160 123.705 120.570 -0.043 0.000 3.081 385 I HA 0.308 4.474 4.170 -0.006 0.000 0.274 385 I C 0.545 176.797 176.117 0.226 0.000 1.178 385 I CA 0.294 61.660 61.300 0.109 0.000 1.460 385 I CB 0.228 38.264 38.000 0.061 0.000 1.137 385 I HN 0.706 nan 8.210 nan 0.000 0.443 386 E N 0.259 120.536 120.200 0.128 0.000 2.427 386 E HA 0.487 4.833 4.350 -0.006 0.000 0.279 386 E C -1.792 174.892 176.600 0.141 0.000 1.120 386 E CA -0.986 55.524 56.400 0.183 0.000 0.869 386 E CB 2.407 32.248 29.700 0.235 0.000 1.393 386 E HN -0.077 nan 8.360 nan 0.000 0.443 387 V N 1.513 121.546 119.914 0.199 0.000 2.588 387 V HA 0.675 4.792 4.120 -0.006 0.000 0.304 387 V C -0.909 175.442 176.094 0.429 0.000 1.042 387 V CA -0.270 62.183 62.300 0.255 0.000 0.877 387 V CB 1.520 33.482 31.823 0.231 0.000 0.996 387 V HN 0.732 nan 8.190 nan 0.000 0.425 388 V N 4.272 124.410 119.914 0.373 0.000 2.667 388 V HA 1.015 5.131 4.120 -0.006 0.000 0.308 388 V C 0.559 176.734 176.094 0.134 0.000 1.048 388 V CA 0.311 62.834 62.300 0.372 0.000 0.928 388 V CB 1.091 33.062 31.823 0.246 0.000 1.004 388 V HN 0.968 nan 8.190 nan 0.000 0.444 389 G N 1.748 110.405 108.800 -0.238 0.000 2.829 389 G HA2 0.315 4.271 3.960 -0.006 0.000 0.173 389 G HA3 0.315 4.271 3.960 -0.006 0.000 0.173 389 G C 1.082 175.852 174.900 -0.216 0.000 1.476 389 G CA 0.223 45.009 45.100 -0.524 0.000 1.072 389 G HN 1.360 nan 8.290 nan 0.000 0.577 390 S N -0.436 115.137 115.700 -0.211 0.000 2.500 390 S HA -0.114 4.352 4.470 -0.006 0.000 0.239 390 S C 1.998 176.539 174.600 -0.098 0.000 0.989 390 S CA 1.492 59.624 58.200 -0.113 0.000 0.951 390 S CB -0.300 62.842 63.200 -0.097 0.000 0.759 390 S HN 0.805 nan 8.310 nan 0.000 0.523 391 S N 1.588 117.215 115.700 -0.122 0.000 2.575 391 S HA 0.227 4.694 4.470 -0.006 0.000 0.215 391 S C 0.810 175.347 174.600 -0.105 0.000 0.966 391 S CA -0.515 57.577 58.200 -0.179 0.000 0.911 391 S CB -0.963 61.992 63.200 -0.408 0.000 0.780 391 S HN 0.744 nan 8.310 nan 0.000 0.514 392 M N 2.375 121.960 119.600 -0.025 0.000 2.338 392 M HA 0.250 4.726 4.480 -0.006 0.000 0.360 392 M C -2.476 173.839 176.300 0.025 0.000 1.547 392 M CA -1.100 54.219 55.300 0.032 0.000 1.001 392 M CB -0.453 32.178 32.600 0.051 0.000 2.008 392 M HN -0.088 nan 8.290 nan 0.000 0.464 393 P HA 0.090 nan 4.420 nan 0.000 0.268 393 P C -0.937 176.370 177.300 0.011 0.000 1.204 393 P CA 0.062 63.171 63.100 0.014 0.000 0.768 393 P CB 0.564 32.272 31.700 0.013 0.000 0.842 394 L N 4.880 126.107 121.223 0.006 0.000 2.315 394 L HA 0.315 4.651 4.340 -0.006 0.000 0.283 394 L C 1.056 177.891 176.870 -0.059 0.000 1.089 394 L CA -0.363 54.475 54.840 -0.003 0.000 0.833 394 L CB -0.124 41.937 42.059 0.003 0.000 1.170 394 L HN 0.390 nan 8.230 nan 0.000 0.442 395 I N 0.036 120.537 120.570 -0.114 0.000 3.436 395 I HA 0.997 5.163 4.170 -0.006 0.000 0.296 395 I C 0.596 176.458 176.117 -0.426 0.000 1.143 395 I CA -0.568 60.586 61.300 -0.244 0.000 1.009 395 I CB 1.826 39.654 38.000 -0.286 0.000 1.301 395 I HN 0.639 nan 8.210 nan 0.000 0.503 396 G N 1.712 110.189 108.800 -0.538 0.000 2.725 396 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.220 396 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.220 396 G C -0.115 174.657 174.900 -0.213 0.000 1.357 396 G CA 0.237 44.998 45.100 -0.565 0.000 0.866 396 G HN 0.879 nan 8.290 nan 0.000 0.548 397 D N -0.477 119.830 120.400 -0.155 0.000 2.137 397 D HA -0.048 4.588 4.640 -0.006 0.000 0.202 397 D C 0.902 177.098 176.300 -0.174 0.000 0.970 397 D CA 1.177 55.054 54.000 -0.205 0.000 0.837 397 D CB -0.214 40.387 40.800 -0.333 0.000 0.981 397 D HN 0.533 nan 8.370 nan 0.000 0.475 398 H N 2.032 121.171 119.070 0.115 0.000 3.268 398 H HA 0.139 4.691 4.556 -0.007 0.000 0.213 398 H C 1.371 176.729 175.328 0.050 0.000 1.858 398 H CA 0.124 56.229 56.048 0.096 0.000 1.386 398 H CB 0.256 30.107 29.762 0.148 0.000 1.734 398 H HN 0.219 nan 8.280 nan 0.000 0.612 399 Q N 0.634 120.474 119.800 0.067 0.000 1.984 399 Q HA -0.086 4.250 4.340 -0.006 0.000 0.196 399 Q C 1.322 177.293 176.000 -0.048 0.000 0.975 399 Q CA 0.975 56.776 55.803 -0.003 0.000 0.827 399 Q CB 0.031 28.753 28.738 -0.028 0.000 0.894 399 Q HN 0.500 nan 8.270 nan 0.000 0.438 400 D N 0.952 121.330 120.400 -0.037 0.000 2.123 400 D HA -0.169 4.467 4.640 -0.006 0.000 0.196 400 D C 1.788 178.039 176.300 -0.081 0.000 0.992 400 D CA 1.180 55.130 54.000 -0.083 0.000 0.833 400 D CB -0.052 40.779 40.800 0.051 0.000 0.954 400 D HN 0.302 nan 8.370 nan 0.000 0.455 401 E N 0.257 120.465 120.200 0.013 0.000 2.049 401 E HA -0.231 4.115 4.350 -0.006 0.000 0.198 401 E C 1.267 177.858 176.600 -0.015 0.000 1.007 401 E CA 1.421 57.833 56.400 0.020 0.000 0.809 401 E CB 0.110 29.857 29.700 0.078 0.000 0.749 401 E HN 0.230 nan 8.360 nan 0.000 0.450 402 D N 0.068 120.469 120.400 0.003 0.000 2.144 402 D HA -0.120 4.516 4.640 -0.006 0.000 0.200 402 D C 1.796 178.074 176.300 -0.036 0.000 0.978 402 D CA 0.949 54.952 54.000 0.004 0.000 0.833 402 D CB -0.072 40.755 40.800 0.045 0.000 0.961 402 D HN 0.179 nan 8.370 nan 0.000 0.470 403 K N 0.252 120.567 120.400 -0.141 0.000 2.148 403 K HA -0.123 4.193 4.320 -0.006 0.000 0.204 403 K C 2.182 178.654 176.600 -0.213 0.000 1.050 403 K CA 0.800 56.930 56.287 -0.262 0.000 0.942 403 K CB 0.048 32.035 32.500 -0.855 0.000 0.724 403 K HN 0.045 nan 8.250 nan 0.000 0.446 404 Q N 0.546 120.243 119.800 -0.171 0.000 2.123 404 Q HA -0.003 4.333 4.340 -0.006 0.000 0.199 404 Q C 1.919 177.870 176.000 -0.081 0.000 0.966 404 Q CA 0.948 56.689 55.803 -0.104 0.000 0.845 404 Q CB 0.093 28.803 28.738 -0.046 0.000 0.907 404 Q HN 0.225 nan 8.270 nan 0.000 0.439 405 L N -0.147 121.043 121.223 -0.056 0.000 2.046 405 L HA -0.182 4.154 4.340 -0.006 0.000 0.208 405 L C 2.102 178.948 176.870 -0.041 0.000 1.077 405 L CA 1.002 55.817 54.840 -0.042 0.000 0.747 405 L CB -0.335 41.706 42.059 -0.029 0.000 0.896 405 L HN 0.296 nan 8.230 nan 0.000 0.432 406 I N -1.088 119.468 120.570 -0.022 0.000 2.252 406 I HA -0.255 3.912 4.170 -0.006 0.000 0.245 406 I C 2.424 178.505 176.117 -0.061 0.000 1.102 406 I CA 0.935 62.229 61.300 -0.009 0.000 1.385 406 I CB -0.162 37.881 38.000 0.072 0.000 1.064 406 I HN 0.026 nan 8.210 nan 0.000 0.414 407 V N 0.824 120.644 119.914 -0.156 0.000 2.295 407 V HA -0.274 3.842 4.120 -0.006 0.000 0.246 407 V C 2.305 178.284 176.094 -0.193 0.000 1.049 407 V CA 1.920 63.961 62.300 -0.433 0.000 1.024 407 V CB -0.612 30.836 31.823 -0.626 0.000 0.648 407 V HN 0.434 nan 8.190 nan 0.000 0.447 408 E N -0.221 119.908 120.200 -0.118 0.000 2.110 408 E HA -0.252 4.094 4.350 -0.006 0.000 0.193 408 E C 2.092 178.662 176.600 -0.050 0.000 0.988 408 E CA 1.406 57.767 56.400 -0.066 0.000 0.804 408 E CB -0.229 29.441 29.700 -0.051 0.000 0.745 408 E HN 0.445 nan 8.360 nan 0.000 0.458 409 L N 0.497 121.693 121.223 -0.045 0.000 2.027 409 L HA -0.136 4.200 4.340 -0.006 0.000 0.206 409 L C 2.166 179.003 176.870 -0.054 0.000 1.074 409 L CA 1.358 56.178 54.840 -0.034 0.000 0.745 409 L CB -0.261 41.787 42.059 -0.018 0.000 0.898 409 L HN -0.058 nan 8.230 nan 0.000 0.433 410 V N -1.027 118.861 119.914 -0.043 0.000 2.343 410 V HA -0.249 3.867 4.120 -0.006 0.000 0.247 410 V C 2.498 178.429 176.094 -0.271 0.000 1.051 410 V CA 1.632 63.847 62.300 -0.141 0.000 1.036 410 V CB -0.551 31.326 31.823 0.090 0.000 0.654 410 V HN 0.356 nan 8.190 nan 0.000 0.451 411 V N 0.332 120.215 119.914 -0.053 0.000 2.407 411 V HA -0.247 3.869 4.120 -0.006 0.000 0.248 411 V C 2.250 178.248 176.094 -0.160 0.000 1.055 411 V CA 2.140 64.396 62.300 -0.074 0.000 1.049 411 V CB -0.870 30.966 31.823 0.023 0.000 0.662 411 V HN 0.609 nan 8.190 nan 0.000 0.455 412 N N -0.015 118.607 118.700 -0.130 0.000 2.216 412 N HA -0.135 4.601 4.740 -0.006 0.000 0.183 412 N C 1.852 177.290 175.510 -0.120 0.000 1.017 412 N CA 0.883 53.864 53.050 -0.116 0.000 0.861 412 N CB 0.074 38.521 38.487 -0.067 0.000 0.986 412 N HN 0.387 nan 8.380 nan 0.000 0.428 413 K N 0.732 121.040 120.400 -0.153 0.000 2.155 413 K HA 0.001 4.317 4.320 -0.006 0.000 0.203 413 K C 1.961 178.484 176.600 -0.128 0.000 1.052 413 K CA 0.549 56.791 56.287 -0.075 0.000 0.948 413 K CB -0.157 32.368 32.500 0.041 0.000 0.728 413 K HN 0.326 nan 8.250 nan 0.000 0.448 414 M N 0.233 119.585 119.600 -0.414 0.000 2.229 414 M HA -0.092 4.384 4.480 -0.006 0.000 0.264 414 M C 2.227 178.458 176.300 -0.116 0.000 1.063 414 M CA 1.317 56.435 55.300 -0.304 0.000 1.114 414 M CB -0.314 32.041 32.600 -0.408 0.000 1.387 414 M HN 0.076 nan 8.290 nan 0.000 0.420 415 A N -0.357 122.362 122.820 -0.169 0.000 2.014 415 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 415 A C 1.456 179.030 177.584 -0.017 0.000 1.163 415 A CA 0.926 52.828 52.037 -0.225 0.000 0.652 415 A CB -0.311 18.424 19.000 -0.441 0.000 0.808 415 A HN 0.521 nan 8.150 nan 0.000 0.449 416 Q N -0.008 119.799 119.800 0.012 0.000 2.823 416 Q HA 0.547 4.883 4.340 -0.006 0.000 0.370 416 Q C -0.247 175.809 176.000 0.093 0.000 1.110 416 Q CA -0.070 55.774 55.803 0.069 0.000 0.990 416 Q CB 0.133 28.905 28.738 0.057 0.000 1.383 416 Q HN 0.580 nan 8.270 nan 0.000 0.430 417 A N 0.000 122.883 122.820 0.105 0.000 2.254 417 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 417 A CA 0.000 52.102 52.037 0.109 0.000 0.836 417 A CB 0.000 19.087 19.000 0.145 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486