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 3hie_1_B DATA FIRST_RESID 76 DATA SEQUENCE NFLAEQYERD RKAIINCCFS RPDHXTGEPP NNYITHVRII EDSKFPSSRP DATA SEQUENCE PPDSKLENKK KRLLILSAKP NNAKLIQIHK ARENSDGSFQ IGRTWQLTEL DATA SEQUENCE VRVEKDLEIS EGFILTXSKK YYWETNSAKE RTVFIKSLIT LYIQTFEGHV DATA SEQUENCE PELVNWDLSL FYLD 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 76 N HA 0.000 nan 4.740 nan 0.000 0.220 76 N C 0.000 175.582 175.510 0.119 0.000 1.280 76 N CA 0.000 53.101 53.050 0.085 0.000 0.885 76 N CB 0.000 38.519 38.487 0.054 0.000 1.341 77 F N 1.673 121.640 119.950 0.029 0.000 2.293 77 F HA 0.189 4.717 4.527 0.002 0.000 0.300 77 F C 1.576 177.409 175.800 0.054 0.000 1.086 77 F CA 0.636 58.659 58.000 0.038 0.000 1.375 77 F CB 0.126 39.147 39.000 0.035 0.000 1.045 77 F HN 0.007 nan 8.300 nan 0.000 0.516 78 L N 1.091 122.284 121.223 -0.050 0.000 2.012 78 L HA -0.193 4.149 4.340 0.003 0.000 0.210 78 L C 2.801 179.604 176.870 -0.111 0.000 1.073 78 L CA 2.105 56.874 54.840 -0.117 0.000 0.748 78 L CB -1.337 40.742 42.059 0.033 0.000 0.891 78 L HN 0.288 nan 8.230 nan 0.000 0.431 79 A N -0.876 121.910 122.820 -0.058 0.000 1.969 79 A HA -0.179 4.143 4.320 0.003 0.000 0.218 79 A C 2.126 179.709 177.584 -0.002 0.000 1.169 79 A CA 1.528 53.552 52.037 -0.022 0.000 0.635 79 A CB -0.443 18.542 19.000 -0.025 0.000 0.810 79 A HN 0.590 nan 8.150 nan 0.000 0.445 80 E N -0.530 119.630 120.200 -0.067 0.000 2.107 80 E HA -0.213 4.139 4.350 0.003 0.000 0.191 80 E C 2.136 178.677 176.600 -0.098 0.000 0.982 80 E CA 0.995 57.359 56.400 -0.061 0.000 0.809 80 E CB -0.323 29.346 29.700 -0.053 0.000 0.756 80 E HN 0.788 nan 8.360 nan 0.000 0.459 81 Q N 0.434 120.087 119.800 -0.246 0.000 2.084 81 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 81 Q C 1.956 177.942 176.000 -0.023 0.000 0.978 81 Q CA 1.362 57.033 55.803 -0.219 0.000 0.844 81 Q CB -0.154 28.319 28.738 -0.442 0.000 0.898 81 Q HN 0.348 nan 8.270 nan 0.000 0.426 82 Y N 1.116 121.378 120.300 -0.064 0.000 2.114 82 Y HA -0.243 4.309 4.550 0.003 0.000 0.284 82 Y C 2.280 178.227 175.900 0.080 0.000 1.143 82 Y CA 1.878 60.011 58.100 0.056 0.000 1.135 82 Y CB 0.083 38.533 38.460 -0.015 0.000 0.980 82 Y HN 0.140 nan 8.280 nan 0.000 0.499 83 E N 0.288 120.591 120.200 0.172 0.000 2.085 83 E HA -0.258 4.093 4.350 0.003 0.000 0.194 83 E C 2.352 178.930 176.600 -0.036 0.000 0.994 83 E CA 1.232 57.675 56.400 0.072 0.000 0.801 83 E CB -0.334 29.402 29.700 0.060 0.000 0.743 83 E HN 0.469 nan 8.360 nan 0.000 0.453 84 R N 0.630 121.106 120.500 -0.039 0.000 2.070 84 R HA -0.155 4.187 4.340 0.003 0.000 0.233 84 R C 1.821 178.047 176.300 -0.123 0.000 1.137 84 R CA 1.838 57.903 56.100 -0.058 0.000 0.945 84 R CB -0.044 30.239 30.300 -0.028 0.000 0.845 84 R HN 0.027 nan 8.270 nan 0.000 0.430 85 D N -0.046 120.259 120.400 -0.158 0.000 2.104 85 D HA -0.205 4.437 4.640 0.003 0.000 0.194 85 D C 1.916 177.880 176.300 -0.559 0.000 0.994 85 D CA 1.142 54.938 54.000 -0.341 0.000 0.830 85 D CB -0.291 40.279 40.800 -0.383 0.000 0.959 85 D HN 0.243 nan 8.370 nan 0.000 0.452 86 R N 0.947 121.189 120.500 -0.431 0.000 2.096 86 R HA -0.167 4.175 4.340 0.003 0.000 0.240 86 R C 2.113 178.124 176.300 -0.482 0.000 1.139 86 R CA 1.522 57.347 56.100 -0.457 0.000 0.952 86 R CB 0.022 30.175 30.300 -0.245 0.000 0.854 86 R HN 0.075 nan 8.270 nan 0.000 0.436 87 K N -0.482 119.728 120.400 -0.315 0.000 2.026 87 K HA -0.094 4.228 4.320 0.003 0.000 0.208 87 K C 2.065 178.503 176.600 -0.270 0.000 1.048 87 K CA 1.354 57.494 56.287 -0.245 0.000 0.929 87 K CB -0.136 32.278 32.500 -0.143 0.000 0.713 87 K HN 0.261 nan 8.250 nan 0.000 0.439 88 A N 1.216 123.846 122.820 -0.318 0.000 1.933 88 A HA -0.159 4.163 4.320 0.003 0.000 0.218 88 A C 2.050 179.307 177.584 -0.545 0.000 1.175 88 A CA 1.349 53.179 52.037 -0.345 0.000 0.628 88 A CB -0.554 18.275 19.000 -0.285 0.000 0.814 88 A HN 0.220 nan 8.150 nan 0.000 0.444 89 I N -0.920 119.202 120.570 -0.747 0.000 2.202 89 I HA -0.227 3.945 4.170 0.003 0.000 0.242 89 I C 2.288 178.299 176.117 -0.176 0.000 1.091 89 I CA 1.241 62.206 61.300 -0.558 0.000 1.368 89 I CB -0.282 37.421 38.000 -0.495 0.000 1.058 89 I HN 0.258 nan 8.210 nan 0.000 0.410 90 I N 0.968 121.393 120.570 -0.242 0.000 2.226 90 I HA -0.316 3.856 4.170 0.003 0.000 0.245 90 I C 2.309 178.398 176.117 -0.046 0.000 1.100 90 I CA 1.615 62.872 61.300 -0.072 0.000 1.374 90 I CB -0.419 37.450 38.000 -0.218 0.000 1.057 90 I HN 0.283 nan 8.210 nan 0.000 0.413 91 N N -0.038 118.596 118.700 -0.111 0.000 2.084 91 N HA -0.203 4.539 4.740 0.003 0.000 0.190 91 N C 1.910 177.377 175.510 -0.072 0.000 1.030 91 N CA 1.942 54.946 53.050 -0.077 0.000 0.849 91 N CB -0.301 38.142 38.487 -0.073 0.000 1.012 91 N HN 0.322 nan 8.380 nan 0.000 0.423 92 C N -1.236 118.012 119.300 -0.087 0.000 2.440 92 C HA 0.034 4.496 4.460 0.003 0.000 0.278 92 C C 2.182 177.080 174.990 -0.155 0.000 1.295 92 C CA 0.714 59.691 59.018 -0.069 0.000 1.738 92 C CB -0.949 26.799 27.740 0.014 0.000 1.987 92 C HN 0.736 nan 8.230 nan 0.000 0.492 93 C N -3.037 116.114 119.300 -0.248 0.000 3.931 93 C HA 0.377 4.839 4.460 0.003 0.000 0.378 93 C C 0.484 174.951 174.990 -0.872 0.000 1.554 93 C CA -0.310 58.352 59.018 -0.593 0.000 1.926 93 C CB -0.902 26.350 27.740 -0.813 0.000 2.837 93 C HN 0.487 nan 8.230 nan 0.000 0.701 94 F N 1.582 121.491 119.950 -0.068 0.000 2.749 94 F HA 0.285 4.814 4.527 0.003 0.000 0.380 94 F C 1.361 177.141 175.800 -0.034 0.000 1.365 94 F CA 0.140 58.120 58.000 -0.033 0.000 1.186 94 F CB 0.196 39.208 39.000 0.020 0.000 1.080 94 F HN 0.186 nan 8.300 nan 0.000 0.513 95 S N -0.337 115.387 115.700 0.039 0.000 3.265 95 S HA 0.351 4.823 4.470 0.003 0.000 0.259 95 S C 0.527 175.126 174.600 -0.002 0.000 1.089 95 S CA -0.412 57.801 58.200 0.022 0.000 0.811 95 S CB 0.500 63.699 63.200 -0.001 0.000 0.858 95 S HN 0.239 nan 8.310 nan 0.000 0.452 96 R N 1.163 121.647 120.500 -0.026 0.000 2.873 96 R HA 0.739 5.081 4.340 0.003 0.000 0.264 96 R C -3.221 173.045 176.300 -0.057 0.000 1.026 96 R CA -2.429 53.653 56.100 -0.029 0.000 1.002 96 R CB -0.565 29.724 30.300 -0.018 0.000 1.174 96 R HN 0.058 nan 8.270 nan 0.000 0.488 97 P HA -0.107 nan 4.420 nan 0.000 0.266 97 P C -0.864 176.337 177.300 -0.166 0.000 1.186 97 P CA 0.275 63.298 63.100 -0.129 0.000 0.767 97 P CB 0.381 31.986 31.700 -0.158 0.000 0.820 98 D N 1.071 121.349 120.400 -0.204 0.000 2.466 98 D HA 0.342 4.984 4.640 0.003 0.000 0.262 98 D C -0.202 175.938 176.300 -0.268 0.000 1.177 98 D CA 0.141 54.039 54.000 -0.170 0.000 1.035 98 D CB 0.593 41.313 40.800 -0.134 0.000 1.105 98 D HN 0.342 nan 8.370 nan 0.000 0.551 102 G N 1.626 110.202 108.800 -0.372 0.000 2.225 102 G HA2 -0.173 3.789 3.960 0.003 0.000 0.264 102 G HA3 -0.173 3.789 3.960 0.003 0.000 0.264 102 G C -0.403 174.381 174.900 -0.194 0.000 1.060 102 G CA 0.453 45.303 45.100 -0.417 0.000 0.833 102 G HN 0.891 nan 8.290 nan 0.000 0.498 103 E N 0.198 120.302 120.200 -0.161 0.000 2.214 103 E HA 0.471 4.822 4.350 0.003 0.000 0.274 103 E C -2.067 174.478 176.600 -0.092 0.000 0.977 103 E CA -2.160 54.184 56.400 -0.093 0.000 0.827 103 E CB 1.609 31.272 29.700 -0.062 0.000 1.130 103 E HN 0.164 nan 8.360 nan 0.000 0.394 104 P HA 0.037 nan 4.420 nan 0.000 0.271 104 P C -2.498 174.787 177.300 -0.025 0.000 1.238 104 P CA -0.780 62.299 63.100 -0.036 0.000 0.794 104 P CB -0.075 31.618 31.700 -0.011 0.000 0.959 105 P HA 0.272 nan 4.420 nan 0.000 0.283 105 P C -0.652 176.715 177.300 0.111 0.000 1.271 105 P CA -0.438 62.673 63.100 0.017 0.000 0.841 105 P CB 0.758 32.464 31.700 0.010 0.000 1.122 106 N N 0.589 119.423 118.700 0.223 0.000 2.381 106 N HA 0.150 4.892 4.740 0.003 0.000 0.254 106 N C 0.043 175.741 175.510 0.313 0.000 1.264 106 N CA 0.036 53.264 53.050 0.297 0.000 0.942 106 N CB -0.186 38.562 38.487 0.435 0.000 1.190 106 N HN 0.317 nan 8.380 nan 0.000 0.495 107 N N 0.596 119.393 118.700 0.161 0.000 2.422 107 N HA 0.061 4.803 4.740 0.003 0.000 0.266 107 N C -0.779 174.701 175.510 -0.049 0.000 1.007 107 N CA -0.316 52.786 53.050 0.085 0.000 0.941 107 N CB 0.458 38.975 38.487 0.049 0.000 1.115 107 N HN 0.491 nan 8.380 nan 0.000 0.492 108 Y N 2.263 122.388 120.300 -0.293 0.000 2.397 108 Y HA 0.150 4.702 4.550 0.003 0.000 0.335 108 Y C 0.653 176.413 175.900 -0.233 0.000 1.213 108 Y CA 0.317 58.112 58.100 -0.508 0.000 1.391 108 Y CB 0.589 38.732 38.460 -0.529 0.000 1.293 108 Y HN 0.539 nan 8.280 nan 0.000 0.557 109 I N 1.990 122.043 120.570 -0.862 0.000 3.518 109 I HA 0.148 4.320 4.170 0.003 0.000 0.260 109 I C 0.445 176.119 176.117 -0.739 0.000 1.148 109 I CA 0.382 61.342 61.300 -0.566 0.000 1.440 109 I CB 0.866 38.672 38.000 -0.322 0.000 1.485 109 I HN 0.682 nan 8.210 nan 0.000 0.456 110 T N -0.596 113.444 114.554 -0.856 0.000 2.693 110 T HA 0.389 4.741 4.350 0.003 0.000 0.304 110 T C -1.972 172.621 174.700 -0.178 0.000 1.471 110 T CA -0.495 61.377 62.100 -0.381 0.000 0.993 110 T CB 1.252 70.076 68.868 -0.073 0.000 1.554 110 T HN 0.436 nan 8.240 nan 0.000 0.496 111 H N -1.162 117.946 119.070 0.065 0.000 2.948 111 H HA 0.841 5.398 4.556 0.003 0.000 0.315 111 H C -2.117 173.254 175.328 0.071 0.000 1.360 111 H CA -0.795 55.276 56.048 0.039 0.000 1.125 111 H CB 1.168 30.932 29.762 0.002 0.000 1.844 111 H HN 0.644 nan 8.280 nan 0.000 0.529 112 V N 0.937 120.857 119.914 0.010 0.000 2.969 112 V HA 0.386 4.508 4.120 0.003 0.000 0.304 112 V C -0.853 175.224 176.094 -0.028 0.000 1.192 112 V CA -0.784 61.474 62.300 -0.070 0.000 0.962 112 V CB 2.359 33.959 31.823 -0.371 0.000 1.045 112 V HN 0.852 nan 8.190 nan 0.000 0.428 113 R N 5.015 125.550 120.500 0.059 0.000 2.438 113 R HA 0.644 4.985 4.340 0.003 0.000 0.287 113 R C -0.397 175.896 176.300 -0.013 0.000 1.077 113 R CA 0.016 56.137 56.100 0.037 0.000 1.034 113 R CB 0.838 31.191 30.300 0.089 0.000 0.993 113 R HN 0.726 nan 8.270 nan 0.000 0.459 114 I N -0.899 119.647 120.570 -0.041 0.000 3.042 114 I HA 0.556 4.727 4.170 0.003 0.000 0.310 114 I C -0.678 175.468 176.117 0.047 0.000 1.117 114 I CA -1.306 59.984 61.300 -0.017 0.000 1.003 114 I CB 1.987 39.874 38.000 -0.187 0.000 1.228 114 I HN 0.379 nan 8.210 nan 0.000 0.443 115 I N 2.044 122.691 120.570 0.129 0.000 2.378 115 I HA 0.382 4.553 4.170 0.003 0.000 0.291 115 I C -0.384 175.905 176.117 0.286 0.000 0.992 115 I CA -0.215 61.186 61.300 0.169 0.000 1.154 115 I CB 1.784 39.879 38.000 0.158 0.000 1.315 115 I HN 0.673 nan 8.210 nan 0.000 0.448 116 E N 5.457 125.836 120.200 0.298 0.000 2.171 116 E HA 0.183 4.535 4.350 0.003 0.000 0.271 116 E C -1.395 175.362 176.600 0.261 0.000 0.916 116 E CA -0.690 55.951 56.400 0.402 0.000 0.774 116 E CB 1.454 31.439 29.700 0.476 0.000 1.128 116 E HN 0.428 nan 8.360 nan 0.000 0.403 117 D N 2.952 123.495 120.400 0.239 0.000 2.412 117 D HA 0.054 4.696 4.640 0.003 0.000 0.224 117 D C 0.751 177.159 176.300 0.179 0.000 1.093 117 D CA -0.207 53.915 54.000 0.203 0.000 0.850 117 D CB 1.240 42.170 40.800 0.216 0.000 1.046 117 D HN 0.469 nan 8.370 nan 0.000 0.507 118 S N 3.927 119.711 115.700 0.141 0.000 2.419 118 S HA -0.160 4.312 4.470 0.003 0.000 0.235 118 S C 1.455 176.065 174.600 0.017 0.000 1.019 118 S CA 0.678 58.932 58.200 0.090 0.000 0.982 118 S CB 0.099 63.344 63.200 0.076 0.000 0.789 118 S HN 0.373 nan 8.310 nan 0.000 0.490 119 K N 0.415 120.813 120.400 -0.004 0.000 2.361 119 K HA 0.250 4.572 4.320 0.003 0.000 0.196 119 K C -0.496 175.760 176.600 -0.573 0.000 1.039 119 K CA 0.349 56.477 56.287 -0.265 0.000 1.001 119 K CB -0.059 32.263 32.500 -0.296 0.000 0.795 119 K HN 0.531 nan 8.250 nan 0.000 0.495 120 F N 1.309 121.239 119.950 -0.034 0.000 2.710 120 F HA 0.241 4.769 4.527 0.003 0.000 0.345 120 F C -1.890 173.861 175.800 -0.082 0.000 1.362 120 F CA -1.785 56.167 58.000 -0.079 0.000 1.175 120 F CB 1.688 40.616 39.000 -0.120 0.000 1.561 120 F HN -0.143 nan 8.300 nan 0.000 0.593 121 P HA 0.026 nan 4.420 nan 0.000 0.245 121 P C 0.974 178.209 177.300 -0.107 0.000 1.203 121 P CA 0.636 63.730 63.100 -0.011 0.000 0.792 121 P CB 0.600 32.301 31.700 0.002 0.000 0.997 122 S N -1.854 113.793 115.700 -0.089 0.000 2.666 122 S HA 0.327 4.799 4.470 0.003 0.000 0.239 122 S C 0.474 175.046 174.600 -0.047 0.000 1.031 122 S CA -0.016 58.108 58.200 -0.126 0.000 1.015 122 S CB -0.409 62.692 63.200 -0.164 0.000 0.981 122 S HN 0.205 nan 8.310 nan 0.000 0.547 123 S N 0.495 116.156 115.700 -0.064 0.000 2.611 123 S HA 0.541 5.012 4.470 0.003 0.000 0.268 123 S C -0.933 173.329 174.600 -0.564 0.000 1.156 123 S CA -1.035 57.072 58.200 -0.155 0.000 0.817 123 S CB 1.114 64.275 63.200 -0.065 0.000 1.122 123 S HN 0.352 nan 8.310 nan 0.000 0.466 124 R N 1.305 121.417 120.500 -0.648 0.000 2.480 124 R HA 0.250 4.592 4.340 0.003 0.000 0.303 124 R C -2.479 173.450 176.300 -0.618 0.000 0.985 124 R CA -0.923 54.645 56.100 -0.885 0.000 1.051 124 R CB -0.320 29.738 30.300 -0.404 0.000 0.935 124 R HN 0.423 nan 8.270 nan 0.000 0.410 125 P HA 0.174 nan 4.420 nan 0.000 0.275 125 P C -2.437 174.473 177.300 -0.650 0.000 1.227 125 P CA -1.299 61.335 63.100 -0.778 0.000 0.781 125 P CB 0.405 31.828 31.700 -0.463 0.000 0.906 126 P HA 0.003 nan 4.420 nan 0.000 0.266 126 P C -1.828 175.299 177.300 -0.288 0.000 1.193 126 P CA -0.720 62.109 63.100 -0.451 0.000 0.770 126 P CB -0.595 30.848 31.700 -0.429 0.000 0.836 127 P HA -0.139 nan 4.420 nan 0.000 0.221 127 P C 0.022 177.272 177.300 -0.083 0.000 1.145 127 P CA 1.460 64.497 63.100 -0.104 0.000 0.795 127 P CB -0.256 31.403 31.700 -0.069 0.000 0.775 128 D N -2.200 118.146 120.400 -0.091 0.000 3.071 128 D HA 0.141 4.783 4.640 0.003 0.000 0.259 128 D C -0.255 176.025 176.300 -0.034 0.000 1.331 128 D CA -0.482 53.490 54.000 -0.047 0.000 0.861 128 D CB -0.402 40.381 40.800 -0.028 0.000 1.059 128 D HN -0.223 nan 8.370 nan 0.000 0.486 129 S N 0.274 115.943 115.700 -0.051 0.000 2.499 129 S HA 0.288 4.760 4.470 0.003 0.000 0.279 129 S C 0.056 174.679 174.600 0.039 0.000 1.219 129 S CA -0.857 57.345 58.200 0.005 0.000 1.062 129 S CB 0.529 63.705 63.200 -0.039 0.000 0.978 129 S HN 0.143 nan 8.310 nan 0.000 0.489 130 K N 3.292 123.732 120.400 0.066 0.000 2.472 130 K HA 0.046 4.368 4.320 0.003 0.000 0.280 130 K C 1.288 177.921 176.600 0.055 0.000 1.028 130 K CA 0.022 56.341 56.287 0.053 0.000 1.045 130 K CB 0.254 32.787 32.500 0.055 0.000 0.902 130 K HN 0.649 nan 8.250 nan 0.000 0.478 131 L N 3.513 124.762 121.223 0.043 0.000 2.211 131 L HA -0.294 4.048 4.340 0.003 0.000 0.216 131 L C 0.990 177.890 176.870 0.050 0.000 1.092 131 L CA 1.833 56.700 54.840 0.044 0.000 0.767 131 L CB -0.157 41.922 42.059 0.034 0.000 0.894 131 L HN 0.757 nan 8.230 nan 0.000 0.437 132 E N -0.433 119.796 120.200 0.048 0.000 2.268 132 E HA -0.136 4.216 4.350 0.003 0.000 0.195 132 E C 1.540 178.176 176.600 0.060 0.000 0.995 132 E CA 0.927 57.355 56.400 0.047 0.000 0.836 132 E CB -0.328 29.395 29.700 0.039 0.000 0.763 132 E HN 0.588 nan 8.360 nan 0.000 0.491 133 N N 0.841 119.586 118.700 0.076 0.000 2.409 133 N HA -0.043 4.699 4.740 0.003 0.000 0.179 133 N C -0.057 175.517 175.510 0.106 0.000 1.032 133 N CA 0.689 53.797 53.050 0.097 0.000 0.898 133 N CB 0.225 38.793 38.487 0.135 0.000 0.971 133 N HN 0.002 nan 8.380 nan 0.000 0.441 134 K N 2.191 122.648 120.400 0.095 0.000 2.310 134 K HA 0.155 4.476 4.320 0.003 0.000 0.290 134 K C 0.145 176.803 176.600 0.097 0.000 1.077 134 K CA 0.022 56.371 56.287 0.104 0.000 0.922 134 K CB 0.678 33.231 32.500 0.089 0.000 1.057 134 K HN -0.061 nan 8.250 nan 0.000 0.479 135 K N 2.540 123.009 120.400 0.116 0.000 2.138 135 K HA 0.308 4.630 4.320 0.003 0.000 0.263 135 K C 0.091 176.749 176.600 0.098 0.000 0.965 135 K CA -0.667 55.681 56.287 0.101 0.000 0.868 135 K CB 1.761 34.328 32.500 0.112 0.000 1.083 135 K HN 0.294 nan 8.250 nan 0.000 0.443 136 K N 3.649 124.090 120.400 0.067 0.000 2.248 136 K HA 0.331 4.653 4.320 0.003 0.000 0.281 136 K C 0.235 176.857 176.600 0.038 0.000 1.054 136 K CA -0.655 55.665 56.287 0.055 0.000 0.903 136 K CB 1.013 33.538 32.500 0.042 0.000 1.077 136 K HN 0.333 nan 8.250 nan 0.000 0.474 137 R N 2.046 122.560 120.500 0.024 0.000 2.947 137 R HA 0.612 4.954 4.340 0.003 0.000 0.253 137 R C -0.685 175.592 176.300 -0.038 0.000 1.208 137 R CA -1.054 55.042 56.100 -0.006 0.000 1.012 137 R CB 0.830 31.120 30.300 -0.016 0.000 1.267 137 R HN 0.397 nan 8.270 nan 0.000 0.473 138 L N 0.728 121.919 121.223 -0.053 0.000 2.422 138 L HA 0.456 4.798 4.340 0.003 0.000 0.264 138 L C -1.207 175.587 176.870 -0.127 0.000 0.984 138 L CA -0.910 53.892 54.840 -0.064 0.000 0.819 138 L CB 1.875 43.952 42.059 0.030 0.000 1.330 138 L HN 0.127 nan 8.230 nan 0.000 0.410 139 L N 3.218 124.310 121.223 -0.218 0.000 2.317 139 L HA 0.628 4.970 4.340 0.003 0.000 0.281 139 L C -0.487 176.375 176.870 -0.014 0.000 1.024 139 L CA -0.181 54.535 54.840 -0.207 0.000 0.810 139 L CB 1.530 43.290 42.059 -0.498 0.000 1.240 139 L HN 0.380 nan 8.230 nan 0.000 0.427 140 I N 4.025 124.679 120.570 0.140 0.000 2.647 140 I HA 0.448 4.620 4.170 0.003 0.000 0.295 140 I C -0.941 175.287 176.117 0.185 0.000 1.078 140 I CA -0.587 60.832 61.300 0.198 0.000 1.048 140 I CB 2.228 40.408 38.000 0.301 0.000 1.239 140 I HN 0.285 nan 8.210 nan 0.000 0.421 141 L N 4.964 126.204 121.223 0.029 0.000 2.329 141 L HA 0.735 5.076 4.340 0.003 0.000 0.279 141 L C -0.105 176.666 176.870 -0.166 0.000 1.014 141 L CA -0.325 54.491 54.840 -0.040 0.000 0.814 141 L CB 1.867 43.891 42.059 -0.059 0.000 1.257 141 L HN 0.749 nan 8.230 nan 0.000 0.424 142 S N 1.475 117.130 115.700 -0.076 0.000 2.705 142 S HA 0.951 5.423 4.470 0.003 0.000 0.280 142 S C -1.116 173.479 174.600 -0.007 0.000 1.174 142 S CA -0.591 57.557 58.200 -0.087 0.000 0.823 142 S CB 2.237 65.432 63.200 -0.007 0.000 1.162 142 S HN 0.813 nan 8.310 nan 0.000 0.487 143 A N 0.745 123.575 122.820 0.015 0.000 2.498 143 A HA 0.820 5.141 4.320 0.003 0.000 0.298 143 A C -1.009 176.614 177.584 0.065 0.000 1.075 143 A CA -0.887 51.164 52.037 0.024 0.000 0.714 143 A CB 1.118 20.111 19.000 -0.013 0.000 1.299 143 A HN 0.597 nan 8.150 nan 0.000 0.407 144 K N 1.592 122.025 120.400 0.055 0.000 2.436 144 K HA 0.180 4.502 4.320 0.003 0.000 0.275 144 K C -1.839 174.790 176.600 0.047 0.000 0.999 144 K CA -1.911 54.411 56.287 0.059 0.000 0.980 144 K CB 0.385 32.910 32.500 0.041 0.000 0.919 144 K HN 0.310 nan 8.250 nan 0.000 0.484 145 P HA -0.152 nan 4.420 nan 0.000 0.216 145 P C 0.455 177.772 177.300 0.027 0.000 1.150 145 P CA 1.392 64.517 63.100 0.041 0.000 0.837 145 P CB 0.205 31.928 31.700 0.039 0.000 0.786 146 N N -2.451 116.263 118.700 0.024 0.000 2.280 146 N HA 0.008 4.750 4.740 0.003 0.000 0.192 146 N C -0.127 175.392 175.510 0.015 0.000 1.109 146 N CA 0.114 53.174 53.050 0.017 0.000 0.855 146 N CB -0.643 37.853 38.487 0.015 0.000 0.974 146 N HN -0.070 nan 8.380 nan 0.000 0.482 147 N N 0.225 118.935 118.700 0.016 0.000 2.577 147 N HA 0.357 5.099 4.740 0.003 0.000 0.275 147 N C -0.400 175.113 175.510 0.005 0.000 1.091 147 N CA -0.203 52.853 53.050 0.011 0.000 0.843 147 N CB 1.809 40.303 38.487 0.012 0.000 1.295 147 N HN 0.189 nan 8.380 nan 0.000 0.530 148 A N 2.524 125.344 122.820 -0.001 0.000 2.167 148 A HA 0.006 4.328 4.320 0.003 0.000 0.214 148 A C 1.328 178.898 177.584 -0.024 0.000 1.151 148 A CA 1.010 53.041 52.037 -0.011 0.000 0.735 148 A CB 0.137 19.131 19.000 -0.010 0.000 0.802 148 A HN 0.418 nan 8.150 nan 0.000 0.467 149 K N -0.592 119.797 120.400 -0.018 0.000 2.373 149 K HA 0.330 4.652 4.320 0.003 0.000 0.202 149 K C -0.435 176.145 176.600 -0.033 0.000 1.025 149 K CA 0.074 56.345 56.287 -0.028 0.000 1.115 149 K CB 0.424 32.920 32.500 -0.007 0.000 0.858 149 K HN 0.373 nan 8.250 nan 0.000 0.525 150 L N 2.276 123.485 121.223 -0.023 0.000 2.321 150 L HA 0.421 4.762 4.340 0.003 0.000 0.272 150 L C -0.298 176.558 176.870 -0.024 0.000 1.050 150 L CA -0.396 54.432 54.840 -0.020 0.000 0.893 150 L CB 0.515 42.575 42.059 0.003 0.000 1.272 150 L HN -0.108 nan 8.230 nan 0.000 0.435 151 I N 2.197 122.732 120.570 -0.058 0.000 2.498 151 I HA 0.326 4.498 4.170 0.003 0.000 0.301 151 I C -0.082 176.001 176.117 -0.057 0.000 0.984 151 I CA -0.399 60.861 61.300 -0.066 0.000 1.204 151 I CB 1.777 39.708 38.000 -0.115 0.000 1.362 151 I HN 0.533 nan 8.210 nan 0.000 0.471 152 Q N 4.924 124.688 119.800 -0.059 0.000 2.387 152 Q HA 0.641 4.983 4.340 0.003 0.000 0.273 152 Q C -1.280 174.579 176.000 -0.235 0.000 1.089 152 Q CA -0.819 54.911 55.803 -0.121 0.000 0.824 152 Q CB 3.274 31.938 28.738 -0.123 0.000 1.367 152 Q HN 0.480 nan 8.270 nan 0.000 0.443 153 I N 2.123 122.590 120.570 -0.173 0.000 2.404 153 I HA 0.377 4.549 4.170 0.003 0.000 0.293 153 I C -0.518 175.552 176.117 -0.078 0.000 0.992 153 I CA -0.743 60.519 61.300 -0.064 0.000 1.149 153 I CB 1.014 39.087 38.000 0.123 0.000 1.315 153 I HN 0.440 nan 8.210 nan 0.000 0.446 154 H N 4.745 123.994 119.070 0.298 0.000 2.622 154 H HA 0.434 4.991 4.556 0.003 0.000 0.363 154 H C -1.015 174.451 175.328 0.229 0.000 1.151 154 H CA -0.981 55.221 56.048 0.258 0.000 1.184 154 H CB 2.555 32.443 29.762 0.210 0.000 1.643 154 H HN 0.433 nan 8.280 nan 0.000 0.531 155 K N 1.294 121.887 120.400 0.321 0.000 2.159 155 K HA 0.679 5.001 4.320 0.003 0.000 0.266 155 K C -1.168 175.508 176.600 0.127 0.000 0.975 155 K CA -0.540 55.853 56.287 0.176 0.000 0.865 155 K CB 1.188 33.818 32.500 0.217 0.000 1.087 155 K HN 0.760 nan 8.250 nan 0.000 0.446 156 A N 3.358 126.231 122.820 0.088 0.000 2.569 156 A HA 0.751 5.073 4.320 0.003 0.000 0.290 156 A C -1.522 176.104 177.584 0.070 0.000 1.136 156 A CA -1.030 51.063 52.037 0.093 0.000 0.710 156 A CB 1.366 20.451 19.000 0.141 0.000 1.303 156 A HN 0.919 nan 8.150 nan 0.000 0.413 157 R N 0.337 120.871 120.500 0.056 0.000 2.774 157 R HA 0.673 5.015 4.340 0.003 0.000 0.272 157 R C -1.226 174.979 176.300 -0.158 0.000 1.000 157 R CA -0.658 55.433 56.100 -0.015 0.000 0.906 157 R CB 1.608 31.894 30.300 -0.023 0.000 1.227 157 R HN 0.678 nan 8.270 nan 0.000 0.468 158 E N 1.824 121.833 120.200 -0.318 0.000 2.146 158 E HA 0.197 4.549 4.350 0.003 0.000 0.282 158 E C -0.721 175.662 176.600 -0.362 0.000 0.989 158 E CA -0.752 55.238 56.400 -0.684 0.000 0.799 158 E CB 0.952 30.206 29.700 -0.744 0.000 1.088 158 E HN 0.443 nan 8.360 nan 0.000 0.397 159 N N 1.093 119.597 118.700 -0.327 0.000 2.379 159 N HA -0.012 4.729 4.740 0.003 0.000 0.260 159 N C 1.042 176.460 175.510 -0.152 0.000 1.254 159 N CA 0.216 53.158 53.050 -0.179 0.000 0.958 159 N CB 0.998 39.406 38.487 -0.133 0.000 1.208 159 N HN 0.529 nan 8.380 nan 0.000 0.532 160 S N -0.522 115.121 115.700 -0.094 0.000 2.428 160 S HA -0.151 4.321 4.470 0.003 0.000 0.230 160 S C 0.915 175.476 174.600 -0.064 0.000 1.014 160 S CA 0.990 59.148 58.200 -0.069 0.000 0.957 160 S CB -0.256 62.918 63.200 -0.044 0.000 0.784 160 S HN 0.703 nan 8.310 nan 0.000 0.499 161 D N 0.714 121.075 120.400 -0.065 0.000 2.349 161 D HA 0.219 4.861 4.640 0.003 0.000 0.224 161 D C 1.425 177.692 176.300 -0.056 0.000 1.029 161 D CA 0.682 54.653 54.000 -0.049 0.000 0.879 161 D CB -0.609 40.168 40.800 -0.038 0.000 0.906 161 D HN 0.590 nan 8.370 nan 0.000 0.528 162 G N 0.193 108.935 108.800 -0.097 0.000 2.217 162 G HA2 -0.295 3.667 3.960 0.003 0.000 0.246 162 G HA3 -0.295 3.667 3.960 0.003 0.000 0.246 162 G C 0.460 175.291 174.900 -0.114 0.000 0.990 162 G CA 0.410 45.450 45.100 -0.102 0.000 0.627 162 G HN 0.840 nan 8.290 nan 0.000 0.522 163 S N -0.290 115.350 115.700 -0.100 0.000 2.600 163 S HA 0.729 5.201 4.470 0.003 0.000 0.265 163 S C -0.184 174.320 174.600 -0.159 0.000 1.325 163 S CA -0.232 57.948 58.200 -0.035 0.000 1.002 163 S CB 1.286 64.474 63.200 -0.020 0.000 0.921 163 S HN 0.518 nan 8.310 nan 0.000 0.554 164 F N 0.676 120.592 119.950 -0.057 0.000 2.546 164 F HA 0.545 5.073 4.527 0.002 0.000 0.320 164 F C 0.188 175.948 175.800 -0.067 0.000 1.076 164 F CA -0.510 57.453 58.000 -0.062 0.000 0.928 164 F CB 2.297 41.253 39.000 -0.073 0.000 1.189 164 F HN 0.811 nan 8.300 nan 0.000 0.465 165 Q N 2.690 122.549 119.800 0.099 0.000 2.353 165 Q HA 0.605 4.947 4.340 0.003 0.000 0.275 165 Q C -1.960 174.056 176.000 0.027 0.000 1.029 165 Q CA -0.818 55.001 55.803 0.027 0.000 0.848 165 Q CB 2.415 31.148 28.738 -0.009 0.000 1.390 165 Q HN 0.667 nan 8.270 nan 0.000 0.401 166 I N 2.394 122.955 120.570 -0.015 0.000 2.342 166 I HA 0.357 4.528 4.170 0.003 0.000 0.291 166 I C 0.907 177.022 176.117 -0.004 0.000 1.010 166 I CA -0.310 60.988 61.300 -0.004 0.000 1.308 166 I CB 1.530 39.489 38.000 -0.068 0.000 1.400 166 I HN 1.038 nan 8.210 nan 0.000 0.488 167 G N 5.841 114.651 108.800 0.016 0.000 2.921 167 G HA2 0.156 4.118 3.960 0.003 0.000 0.213 167 G HA3 0.156 4.118 3.960 0.003 0.000 0.213 167 G C 0.600 175.475 174.900 -0.042 0.000 1.143 167 G CA 0.086 45.186 45.100 0.000 0.000 0.764 167 G HN 0.383 nan 8.290 nan 0.000 0.542 168 R N -0.218 120.239 120.500 -0.072 0.000 2.604 168 R HA 0.533 4.875 4.340 0.003 0.000 0.270 168 R C -1.715 174.417 176.300 -0.280 0.000 1.052 168 R CA -0.184 55.743 56.100 -0.289 0.000 0.902 168 R CB 1.596 31.620 30.300 -0.460 0.000 1.233 168 R HN 0.039 nan 8.270 nan 0.000 0.455 169 T N 2.550 116.860 114.554 -0.407 0.000 2.893 169 T HA 0.657 5.008 4.350 0.003 0.000 0.293 169 T C -0.983 173.500 174.700 -0.362 0.000 1.027 169 T CA -0.530 61.456 62.100 -0.190 0.000 0.988 169 T CB 1.389 70.294 68.868 0.062 0.000 1.043 169 T HN 0.288 nan 8.240 nan 0.000 0.461 170 W N 1.396 122.680 121.300 -0.027 0.000 2.950 170 W HA 0.400 5.062 4.660 0.003 0.000 0.340 170 W C -0.342 176.154 176.519 -0.038 0.000 1.139 170 W CA -0.938 56.403 57.345 -0.006 0.000 1.188 170 W CB 1.663 31.125 29.460 0.004 0.000 1.426 170 W HN 0.395 nan 8.180 nan 0.000 0.531 171 Q N 1.834 121.770 119.800 0.226 0.000 2.299 171 Q HA 0.090 4.431 4.340 0.003 0.000 0.246 171 Q C 0.860 176.919 176.000 0.097 0.000 0.935 171 Q CA -0.515 55.355 55.803 0.113 0.000 0.887 171 Q CB 1.360 30.147 28.738 0.082 0.000 1.223 171 Q HN 0.430 nan 8.270 nan 0.000 0.439 172 L N 3.126 124.350 121.223 0.001 0.000 2.079 172 L HA -0.199 4.143 4.340 0.003 0.000 0.210 172 L C 1.995 178.834 176.870 -0.052 0.000 1.081 172 L CA 2.679 57.476 54.840 -0.072 0.000 0.752 172 L CB -1.171 40.748 42.059 -0.234 0.000 0.896 172 L HN 0.929 nan 8.230 nan 0.000 0.433 173 T N -3.956 110.576 114.554 -0.037 0.000 2.996 173 T HA -0.175 4.177 4.350 0.003 0.000 0.271 173 T C 1.452 176.235 174.700 0.138 0.000 1.126 173 T CA 1.405 63.536 62.100 0.052 0.000 1.103 173 T CB -0.581 68.313 68.868 0.042 0.000 0.870 173 T HN 0.561 nan 8.240 nan 0.000 0.528 174 E N 0.107 120.393 120.200 0.144 0.000 2.371 174 E HA 0.195 4.547 4.350 0.003 0.000 0.194 174 E C 0.339 177.039 176.600 0.167 0.000 1.012 174 E CA -0.317 56.182 56.400 0.166 0.000 0.860 174 E CB -0.003 29.827 29.700 0.215 0.000 0.811 174 E HN 0.383 nan 8.360 nan 0.000 0.502 175 L N 1.512 122.855 121.223 0.201 0.000 2.418 175 L HA -0.011 4.331 4.340 0.003 0.000 0.274 175 L C 0.669 177.646 176.870 0.179 0.000 1.135 175 L CA 0.213 55.173 54.840 0.200 0.000 0.870 175 L CB 1.322 43.557 42.059 0.294 0.000 1.154 175 L HN -0.059 nan 8.230 nan 0.000 0.462 176 V N 2.229 122.201 119.914 0.096 0.000 3.548 176 V HA 0.506 4.628 4.120 0.003 0.000 0.279 176 V C 0.488 176.586 176.094 0.008 0.000 1.446 176 V CA -0.154 62.171 62.300 0.043 0.000 1.023 176 V CB -0.246 31.604 31.823 0.046 0.000 0.820 176 V HN 0.835 nan 8.190 nan 0.000 0.438 177 R N -0.267 120.250 120.500 0.028 0.000 2.594 177 R HA 0.707 5.049 4.340 0.003 0.000 0.265 177 R C -2.419 173.914 176.300 0.055 0.000 1.070 177 R CA -0.335 55.781 56.100 0.026 0.000 0.909 177 R CB 2.717 33.037 30.300 0.034 0.000 1.243 177 R HN 0.079 nan 8.270 nan 0.000 0.455 178 V N 2.986 122.933 119.914 0.055 0.000 2.569 178 V HA 0.449 4.571 4.120 0.003 0.000 0.301 178 V C -0.941 175.206 176.094 0.089 0.000 1.044 178 V CA -0.634 61.719 62.300 0.088 0.000 0.874 178 V CB 1.708 33.563 31.823 0.053 0.000 1.002 178 V HN 0.825 nan 8.190 nan 0.000 0.424 179 E N 4.060 124.333 120.200 0.122 0.000 2.292 179 E HA 0.509 4.861 4.350 0.003 0.000 0.272 179 E C -1.152 175.527 176.600 0.132 0.000 0.881 179 E CA -0.862 55.600 56.400 0.104 0.000 0.754 179 E CB 2.037 31.788 29.700 0.086 0.000 1.201 179 E HN 0.582 nan 8.360 nan 0.000 0.425 180 K N 2.507 122.970 120.400 0.104 0.000 2.218 180 K HA 0.126 4.448 4.320 0.003 0.000 0.276 180 K C -0.560 176.103 176.600 0.105 0.000 1.022 180 K CA -0.655 55.699 56.287 0.112 0.000 0.946 180 K CB 0.770 33.314 32.500 0.073 0.000 1.000 180 K HN 0.460 nan 8.250 nan 0.000 0.468 181 D N 2.892 123.362 120.400 0.118 0.000 2.343 181 D HA 0.004 4.645 4.640 0.003 0.000 0.255 181 D C 0.724 177.088 176.300 0.106 0.000 1.187 181 D CA -0.298 53.783 54.000 0.134 0.000 0.875 181 D CB 0.937 41.855 40.800 0.195 0.000 1.136 181 D HN 0.193 nan 8.370 nan 0.000 0.469 182 L N 3.654 124.929 121.223 0.088 0.000 2.291 182 L HA -0.003 4.339 4.340 0.003 0.000 0.214 182 L C 1.960 178.867 176.870 0.061 0.000 1.120 182 L CA 1.314 56.193 54.840 0.065 0.000 0.799 182 L CB -0.580 41.510 42.059 0.052 0.000 0.925 182 L HN 0.573 nan 8.230 nan 0.000 0.446 183 E N -1.248 118.994 120.200 0.070 0.000 2.340 183 E HA 0.134 4.486 4.350 0.003 0.000 0.198 183 E C 0.040 176.680 176.600 0.067 0.000 0.961 183 E CA 0.108 56.542 56.400 0.057 0.000 0.905 183 E CB 0.880 30.606 29.700 0.044 0.000 0.884 183 E HN 0.166 nan 8.360 nan 0.000 0.491 184 I N 1.351 121.980 120.570 0.099 0.000 2.382 184 I HA 0.120 4.292 4.170 0.003 0.000 0.286 184 I C 0.923 177.108 176.117 0.114 0.000 1.002 184 I CA -0.161 61.206 61.300 0.111 0.000 1.135 184 I CB 1.532 39.629 38.000 0.162 0.000 1.288 184 I HN -0.156 nan 8.210 nan 0.000 0.448 185 S N 4.100 119.855 115.700 0.091 0.000 2.474 185 S HA -0.103 4.369 4.470 0.003 0.000 0.235 185 S C 1.275 175.936 174.600 0.102 0.000 0.997 185 S CA 0.889 59.139 58.200 0.083 0.000 0.949 185 S CB -0.043 63.196 63.200 0.064 0.000 0.766 185 S HN 0.742 nan 8.310 nan 0.000 0.517 186 E N 1.110 121.385 120.200 0.125 0.000 2.498 186 E HA 0.214 4.566 4.350 0.003 0.000 0.203 186 E C 0.706 177.429 176.600 0.205 0.000 1.013 186 E CA -0.096 56.397 56.400 0.155 0.000 0.927 186 E CB -0.085 29.701 29.700 0.143 0.000 1.012 186 E HN 0.308 nan 8.360 nan 0.000 0.482 187 G N 1.658 110.558 108.800 0.167 0.000 2.377 187 G HA2 0.489 4.451 3.960 0.003 0.000 0.299 187 G HA3 0.489 4.451 3.960 0.003 0.000 0.299 187 G C -0.712 174.202 174.900 0.023 0.000 1.150 187 G CA -0.589 44.531 45.100 0.033 0.000 0.847 187 G HN 0.192 nan 8.290 nan 0.000 0.501 188 F N -0.208 119.487 119.950 -0.425 0.000 2.668 188 F HA 0.748 5.277 4.527 0.003 0.000 0.309 188 F C -1.361 174.233 175.800 -0.344 0.000 1.117 188 F CA -1.685 56.165 58.000 -0.251 0.000 0.951 188 F CB 1.464 40.447 39.000 -0.028 0.000 1.323 188 F HN 0.354 nan 8.300 nan 0.000 0.451 189 I N 3.417 123.975 120.570 -0.020 0.000 2.436 189 I HA 0.372 4.543 4.170 0.003 0.000 0.289 189 I C -1.396 174.809 176.117 0.145 0.000 1.010 189 I CA -0.912 60.353 61.300 -0.057 0.000 1.098 189 I CB 1.806 39.809 38.000 0.005 0.000 1.266 189 I HN 0.415 nan 8.210 nan 0.000 0.434 190 L N 5.783 127.091 121.223 0.143 0.000 2.309 190 L HA 0.597 4.939 4.340 0.003 0.000 0.282 190 L C 0.321 177.276 176.870 0.142 0.000 1.036 190 L CA 0.137 55.096 54.840 0.198 0.000 0.806 190 L CB 1.637 43.872 42.059 0.294 0.000 1.220 190 L HN 0.570 nan 8.230 nan 0.000 0.429 194 K N 1.337 121.764 120.400 0.044 0.000 2.313 194 K HA 0.616 4.938 4.320 0.003 0.000 0.235 194 K C -1.075 175.340 176.600 -0.308 0.000 1.035 194 K CA -0.907 55.282 56.287 -0.164 0.000 0.868 194 K CB 1.299 33.625 32.500 -0.289 0.000 1.232 194 K HN -0.094 nan 8.250 nan 0.000 0.459 195 K N 1.025 121.201 120.400 -0.374 0.000 2.143 195 K HA 0.299 4.621 4.320 0.003 0.000 0.272 195 K C -1.203 175.007 176.600 -0.650 0.000 1.001 195 K CA -0.423 55.661 56.287 -0.339 0.000 0.915 195 K CB 0.651 33.049 32.500 -0.170 0.000 1.047 195 K HN 0.395 nan 8.250 nan 0.000 0.458 196 Y N 1.517 121.619 120.300 -0.330 0.000 2.332 196 Y HA 0.181 4.733 4.550 0.003 0.000 0.326 196 Y C -0.859 174.547 175.900 -0.824 0.000 0.978 196 Y CA -0.930 56.727 58.100 -0.737 0.000 1.205 196 Y CB 0.966 38.699 38.460 -1.211 0.000 1.131 196 Y HN 0.496 nan 8.280 nan 0.000 0.462 197 Y N 3.986 123.889 120.300 -0.662 0.000 2.326 197 Y HA 0.435 4.987 4.550 0.003 0.000 0.337 197 Y C -1.038 174.475 175.900 -0.645 0.000 1.023 197 Y CA -0.803 56.989 58.100 -0.514 0.000 1.143 197 Y CB 0.739 39.044 38.460 -0.258 0.000 1.183 197 Y HN 0.571 nan 8.280 nan 0.000 0.485 198 W N 4.172 125.053 121.300 -0.698 0.000 3.029 198 W HA 0.415 5.077 4.660 0.003 0.000 0.339 198 W C -1.091 175.072 176.519 -0.594 0.000 1.198 198 W CA -1.051 55.989 57.345 -0.508 0.000 1.148 198 W CB 2.057 31.193 29.460 -0.539 0.000 1.451 198 W HN 0.497 nan 8.180 nan 0.000 0.564 199 E N 0.543 120.814 120.200 0.118 0.000 2.238 199 E HA 0.390 4.742 4.350 0.003 0.000 0.267 199 E C 0.055 176.797 176.600 0.237 0.000 0.887 199 E CA -0.459 56.042 56.400 0.168 0.000 0.769 199 E CB 2.597 32.417 29.700 0.201 0.000 1.187 199 E HN 0.269 nan 8.360 nan 0.000 0.416 200 T N -0.919 113.801 114.554 0.277 0.000 2.810 200 T HA 0.180 4.532 4.350 0.003 0.000 0.277 200 T C 0.676 175.463 174.700 0.146 0.000 0.973 200 T CA -0.471 61.748 62.100 0.197 0.000 0.949 200 T CB 0.564 69.534 68.868 0.170 0.000 1.075 200 T HN 0.414 nan 8.240 nan 0.000 0.537 201 N N -0.028 118.744 118.700 0.120 0.000 2.446 201 N HA 0.144 4.886 4.740 0.003 0.000 0.179 201 N C -0.035 175.537 175.510 0.103 0.000 1.054 201 N CA 0.204 53.322 53.050 0.113 0.000 0.905 201 N CB 0.200 38.759 38.487 0.120 0.000 0.973 201 N HN 0.746 nan 8.380 nan 0.000 0.448 202 S N -1.824 113.934 115.700 0.097 0.000 2.570 202 S HA 0.626 5.097 4.470 0.003 0.000 0.270 202 S C 0.533 175.178 174.600 0.073 0.000 1.149 202 S CA -0.713 57.535 58.200 0.080 0.000 0.837 202 S CB 1.481 64.723 63.200 0.071 0.000 1.124 202 S HN -0.015 nan 8.310 nan 0.000 0.465 203 A N 1.399 124.256 122.820 0.061 0.000 1.908 203 A HA -0.109 4.213 4.320 0.003 0.000 0.218 203 A C 1.989 179.593 177.584 0.034 0.000 1.181 203 A CA 2.303 54.371 52.037 0.052 0.000 0.627 203 A CB -1.016 18.009 19.000 0.043 0.000 0.818 203 A HN 0.917 nan 8.150 nan 0.000 0.445 204 K N 0.216 120.631 120.400 0.026 0.000 2.063 204 K HA -0.169 4.153 4.320 0.003 0.000 0.208 204 K C 1.800 178.401 176.600 0.002 0.000 1.048 204 K CA 2.066 58.357 56.287 0.006 0.000 0.928 204 K CB -0.327 32.175 32.500 0.004 0.000 0.713 204 K HN 0.593 nan 8.250 nan 0.000 0.442 205 E N -0.228 119.985 120.200 0.022 0.000 2.153 205 E HA -0.177 4.175 4.350 0.003 0.000 0.194 205 E C 2.113 178.731 176.600 0.030 0.000 0.988 205 E CA 0.944 57.360 56.400 0.027 0.000 0.811 205 E CB -0.063 29.668 29.700 0.052 0.000 0.746 205 E HN 0.276 nan 8.360 nan 0.000 0.466 206 R N 0.350 120.868 120.500 0.031 0.000 2.073 206 R HA -0.135 4.207 4.340 0.003 0.000 0.234 206 R C 2.098 178.370 176.300 -0.047 0.000 1.134 206 R CA 1.886 57.982 56.100 -0.006 0.000 0.952 206 R CB -0.257 30.069 30.300 0.043 0.000 0.850 206 R HN 0.087 nan 8.270 nan 0.000 0.433 207 T N 0.492 115.026 114.554 -0.033 0.000 2.720 207 T HA -0.118 4.234 4.350 0.003 0.000 0.268 207 T C 1.828 176.482 174.700 -0.078 0.000 1.037 207 T CA 1.549 63.614 62.100 -0.058 0.000 1.144 207 T CB -0.163 68.675 68.868 -0.050 0.000 0.864 207 T HN 0.052 nan 8.240 nan 0.000 0.444 208 V N 0.800 120.680 119.914 -0.057 0.000 2.307 208 V HA -0.094 4.028 4.120 0.003 0.000 0.245 208 V C 1.940 178.001 176.094 -0.055 0.000 1.045 208 V CA 1.653 63.911 62.300 -0.070 0.000 1.024 208 V CB -0.701 31.078 31.823 -0.074 0.000 0.651 208 V HN 0.476 nan 8.190 nan 0.000 0.449 209 F N 0.213 120.068 119.950 -0.158 0.000 2.134 209 F HA -0.158 4.370 4.527 0.003 0.000 0.299 209 F C 2.184 177.869 175.800 -0.191 0.000 1.097 209 F CA 1.676 59.573 58.000 -0.173 0.000 1.264 209 F CB -0.062 38.819 39.000 -0.198 0.000 1.001 209 F HN 0.027 nan 8.300 nan 0.000 0.479 210 I N 0.359 120.739 120.570 -0.316 0.000 2.226 210 I HA -0.304 3.868 4.170 0.003 0.000 0.245 210 I C 2.418 178.358 176.117 -0.296 0.000 1.100 210 I CA 1.533 62.611 61.300 -0.370 0.000 1.374 210 I CB -0.537 37.323 38.000 -0.232 0.000 1.057 210 I HN 0.141 nan 8.210 nan 0.000 0.413 211 K N 0.835 121.107 120.400 -0.214 0.000 2.057 211 K HA -0.161 4.161 4.320 0.003 0.000 0.207 211 K C 2.266 178.752 176.600 -0.190 0.000 1.049 211 K CA 1.738 57.927 56.287 -0.164 0.000 0.931 211 K CB 0.026 32.444 32.500 -0.137 0.000 0.714 211 K HN 0.109 nan 8.250 nan 0.000 0.440 212 S N 0.930 116.480 115.700 -0.250 0.000 2.356 212 S HA -0.149 4.322 4.470 0.003 0.000 0.223 212 S C 1.698 176.112 174.600 -0.309 0.000 1.032 212 S CA 1.271 59.319 58.200 -0.252 0.000 1.005 212 S CB -0.368 62.689 63.200 -0.238 0.000 0.867 212 S HN 0.304 nan 8.310 nan 0.000 0.449 213 L N 1.764 122.677 121.223 -0.515 0.000 2.012 213 L HA -0.022 4.319 4.340 0.003 0.000 0.210 213 L C 1.876 178.641 176.870 -0.174 0.000 1.073 213 L CA 1.712 56.290 54.840 -0.438 0.000 0.748 213 L CB -0.541 41.134 42.059 -0.641 0.000 0.891 213 L HN 0.312 nan 8.230 nan 0.000 0.431 214 I N -1.121 119.360 120.570 -0.148 0.000 2.333 214 I HA -0.205 3.967 4.170 0.003 0.000 0.246 214 I C 2.351 178.456 176.117 -0.021 0.000 1.106 214 I CA 1.302 62.579 61.300 -0.039 0.000 1.411 214 I CB -0.647 37.341 38.000 -0.019 0.000 1.082 214 I HN 0.430 nan 8.210 nan 0.000 0.420 215 T N -0.156 114.366 114.554 -0.053 0.000 2.821 215 T HA -0.114 4.238 4.350 0.003 0.000 0.267 215 T C 1.900 176.544 174.700 -0.093 0.000 1.046 215 T CA 0.941 63.011 62.100 -0.051 0.000 1.139 215 T CB -0.712 68.131 68.868 -0.041 0.000 0.871 215 T HN 0.224 nan 8.240 nan 0.000 0.454 216 L N -0.890 120.270 121.223 -0.105 0.000 2.046 216 L HA -0.027 4.315 4.340 0.003 0.000 0.208 216 L C 2.680 179.464 176.870 -0.143 0.000 1.077 216 L CA 1.609 56.374 54.840 -0.126 0.000 0.747 216 L CB -0.691 41.286 42.059 -0.136 0.000 0.896 216 L HN 0.173 nan 8.230 nan 0.000 0.432 217 Y N 0.659 120.828 120.300 -0.219 0.000 2.097 217 Y HA -0.287 4.265 4.550 0.003 0.000 0.282 217 Y C 2.422 177.938 175.900 -0.640 0.000 1.152 217 Y CA 1.573 59.518 58.100 -0.257 0.000 1.136 217 Y CB -0.283 38.095 38.460 -0.136 0.000 0.975 217 Y HN 0.021 nan 8.280 nan 0.000 0.498 218 I N -0.206 120.133 120.570 -0.385 0.000 2.264 218 I HA -0.373 3.799 4.170 0.003 0.000 0.248 218 I C 2.229 177.887 176.117 -0.764 0.000 1.111 218 I CA 1.639 62.428 61.300 -0.850 0.000 1.382 218 I CB -0.443 37.373 38.000 -0.306 0.000 1.060 218 I HN 0.293 nan 8.210 nan 0.000 0.418 219 Q N -0.181 119.393 119.800 -0.376 0.000 2.364 219 Q HA -0.162 4.180 4.340 0.003 0.000 0.207 219 Q C 2.055 177.939 176.000 -0.193 0.000 0.970 219 Q CA 1.792 57.462 55.803 -0.221 0.000 0.888 219 Q CB -0.131 28.526 28.738 -0.135 0.000 0.951 219 Q HN 0.644 nan 8.270 nan 0.000 0.469 220 T N -2.388 112.005 114.554 -0.269 0.000 3.088 220 T HA 0.037 4.389 4.350 0.003 0.000 0.259 220 T C 0.487 175.255 174.700 0.113 0.000 1.122 220 T CA -0.157 61.880 62.100 -0.105 0.000 1.095 220 T CB -0.231 68.553 68.868 -0.140 0.000 0.930 220 T HN 0.041 nan 8.240 nan 0.000 0.508 221 F N 1.810 121.767 119.950 0.012 0.000 2.450 221 F HA 0.338 4.867 4.527 0.003 0.000 0.339 221 F C 1.055 176.857 175.800 0.003 0.000 1.146 221 F CA -1.237 56.770 58.000 0.012 0.000 1.267 221 F CB 0.530 39.538 39.000 0.014 0.000 1.178 221 F HN -0.021 nan 8.300 nan 0.000 0.585 222 E N 1.934 122.257 120.200 0.205 0.000 2.046 222 E HA 0.271 4.623 4.350 0.003 0.000 0.279 222 E C 0.609 177.272 176.600 0.105 0.000 0.989 222 E CA 0.182 56.648 56.400 0.110 0.000 0.798 222 E CB 0.895 30.635 29.700 0.066 0.000 1.086 222 E HN 0.806 nan 8.360 nan 0.000 0.399 223 G N 3.560 112.423 108.800 0.104 0.000 2.581 223 G HA2 -0.330 3.632 3.960 0.003 0.000 0.291 223 G HA3 -0.330 3.632 3.960 0.003 0.000 0.291 223 G C -0.016 174.979 174.900 0.159 0.000 1.277 223 G CA 0.078 45.247 45.100 0.115 0.000 0.959 223 G HN 0.772 nan 8.290 nan 0.000 0.554 224 H N 0.621 119.713 119.070 0.038 0.000 3.004 224 H HA 0.413 4.971 4.556 0.003 0.000 0.267 224 H C -0.046 175.288 175.328 0.009 0.000 1.165 224 H CA 0.368 56.433 56.048 0.028 0.000 1.450 224 H CB -0.206 29.561 29.762 0.009 0.000 1.488 224 H HN 0.926 nan 8.280 nan 0.000 0.478 225 V N 4.779 124.535 119.914 -0.262 0.000 2.763 225 V HA 0.216 4.338 4.120 0.003 0.000 0.257 225 V C -2.752 173.159 176.094 -0.306 0.000 0.906 225 V CA -1.155 60.960 62.300 -0.309 0.000 0.894 225 V CB 1.478 33.160 31.823 -0.235 0.000 1.052 225 V HN 0.637 nan 8.190 nan 0.000 0.491 226 P HA 0.170 nan 4.420 nan 0.000 0.282 226 P C 1.070 178.203 177.300 -0.277 0.000 1.327 226 P CA 0.317 63.246 63.100 -0.285 0.000 0.949 226 P CB 0.754 32.292 31.700 -0.270 0.000 1.445 227 E N 1.624 121.666 120.200 -0.263 0.000 2.204 227 E HA -0.100 4.252 4.350 0.003 0.000 0.194 227 E C 1.640 178.116 176.600 -0.207 0.000 0.989 227 E CA 0.963 57.240 56.400 -0.205 0.000 0.824 227 E CB -0.854 28.744 29.700 -0.170 0.000 0.756 227 E HN 0.332 nan 8.360 nan 0.000 0.477 228 L N 0.190 121.261 121.223 -0.253 0.000 2.567 228 L HA 0.328 4.669 4.340 0.003 0.000 0.225 228 L C 1.161 177.889 176.870 -0.237 0.000 1.119 228 L CA -0.071 54.625 54.840 -0.240 0.000 0.871 228 L CB -0.308 41.582 42.059 -0.282 0.000 1.036 228 L HN -0.043 nan 8.230 nan 0.000 0.459 229 V N 0.030 119.785 119.914 -0.264 0.000 2.612 229 V HA 0.582 4.704 4.120 0.003 0.000 0.301 229 V C -0.852 175.044 176.094 -0.330 0.000 1.046 229 V CA -0.463 61.669 62.300 -0.281 0.000 0.946 229 V CB 1.864 33.506 31.823 -0.303 0.000 1.003 229 V HN 0.359 nan 8.190 nan 0.000 0.459 230 N N 4.430 122.973 118.700 -0.262 0.000 2.260 230 N HA 0.622 5.364 4.740 0.003 0.000 0.293 230 N C -1.800 173.691 175.510 -0.032 0.000 1.058 230 N CA -0.253 52.683 53.050 -0.189 0.000 0.824 230 N CB 2.441 40.878 38.487 -0.085 0.000 1.551 230 N HN 0.943 nan 8.380 nan 0.000 0.475 231 W N 0.867 122.152 121.300 -0.026 0.000 3.074 231 W HA 0.366 5.028 4.660 0.004 0.000 0.332 231 W C -0.582 175.931 176.519 -0.009 0.000 1.253 231 W CA -1.114 56.219 57.345 -0.020 0.000 1.180 231 W CB -0.350 29.095 29.460 -0.024 0.000 1.445 231 W HN 0.374 nan 8.180 nan 0.000 0.573 232 D N 0.873 121.420 120.400 0.245 0.000 2.427 232 D HA 0.128 4.770 4.640 0.003 0.000 0.224 232 D C -0.029 176.250 176.300 -0.034 0.000 1.157 232 D CA -0.295 53.768 54.000 0.105 0.000 0.828 232 D CB -0.266 40.572 40.800 0.063 0.000 0.974 232 D HN 0.418 nan 8.370 nan 0.000 0.498 233 L N 1.178 122.245 121.223 -0.260 0.000 2.453 233 L HA 0.155 4.496 4.340 0.003 0.000 0.272 233 L C 0.979 177.721 176.870 -0.213 0.000 1.182 233 L CA 0.276 54.849 54.840 -0.445 0.000 0.858 233 L CB 0.896 42.251 42.059 -1.174 0.000 1.120 233 L HN 0.127 nan 8.230 nan 0.000 0.474 234 S N 4.479 120.104 115.700 -0.125 0.000 2.728 234 S HA 0.270 4.742 4.470 0.003 0.000 0.257 234 S C -0.383 174.208 174.600 -0.014 0.000 1.060 234 S CA -0.468 57.706 58.200 -0.042 0.000 1.126 234 S CB 0.406 63.597 63.200 -0.015 0.000 1.099 234 S HN 0.451 nan 8.310 nan 0.000 0.617 235 L N 0.937 122.153 121.223 -0.011 0.000 2.464 235 L HA 0.823 5.165 4.340 0.003 0.000 0.266 235 L C -2.040 174.922 176.870 0.154 0.000 0.965 235 L CA -0.810 54.071 54.840 0.069 0.000 0.833 235 L CB 2.037 44.130 42.059 0.056 0.000 1.296 235 L HN 0.298 nan 8.230 nan 0.000 0.405 236 F N 6.356 126.332 119.950 0.044 0.000 2.573 236 F HA 0.724 5.253 4.527 0.004 0.000 0.316 236 F C -1.682 174.210 175.800 0.154 0.000 1.148 236 F CA -0.301 57.712 58.000 0.021 0.000 0.940 236 F CB 1.359 40.322 39.000 -0.063 0.000 1.214 236 F HN 0.576 nan 8.300 nan 0.000 0.448 237 Y N 4.200 124.147 120.300 -0.588 0.000 2.638 237 Y HA 0.750 5.302 4.550 0.003 0.000 0.335 237 Y C -2.272 173.356 175.900 -0.454 0.000 1.155 237 Y CA -2.047 55.813 58.100 -0.399 0.000 1.046 237 Y CB 1.056 39.407 38.460 -0.183 0.000 1.303 237 Y HN 0.515 nan 8.280 nan 0.000 0.460 238 L N 2.738 123.839 121.223 -0.203 0.000 2.309 238 L HA 0.457 4.799 4.340 0.003 0.000 0.282 238 L C -0.441 176.388 176.870 -0.069 0.000 1.036 238 L CA -0.669 54.037 54.840 -0.223 0.000 0.806 238 L CB 1.287 43.273 42.059 -0.122 0.000 1.220 238 L HN 0.689 nan 8.230 nan 0.000 0.429 239 D N 0.000 120.322 120.400 -0.130 0.000 6.856 239 D HA 0.000 4.642 4.640 0.003 0.000 0.175 239 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 239 D CB 0.000 40.760 40.800 -0.068 0.000 0.688 239 D HN 0.000 nan 8.370 nan 0.000 0.683