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 1ohu_1_B DATA FIRST_RESID 75 DATA SEQUENCE EPRLDIEGFV VDYFTHRIRQ NGXEWFGAPG LPSGVQPEHE XXRVXGTIFE DATA SEQUENCE KKHAENFETF SEQLLAVPRI SFSLYQDVVR TVGNAQTDQS PXSYGRLIGL DATA SEQUENCE ISFGGFVAAK XXESVELQGQ VRNLFVYTSL FIKTRIRNNW KEHNRSWDDF DATA SEQUENCE XTLGKQXKED YERAEAEK 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 75 E HA 0.000 nan 4.350 nan 0.000 0.291 75 E C 0.000 176.640 176.600 0.066 0.000 1.382 75 E CA 0.000 56.454 56.400 0.090 0.000 0.976 75 E CB 0.000 29.756 29.700 0.094 0.000 0.812 76 P HA -0.300 nan 4.420 nan 0.000 0.218 76 P C 1.528 178.836 177.300 0.014 0.000 1.154 76 P CA 2.228 65.345 63.100 0.028 0.000 0.872 76 P CB 0.091 31.802 31.700 0.017 0.000 0.790 77 R N -0.359 120.136 120.500 -0.008 0.000 2.193 77 R HA -0.033 4.299 4.340 -0.013 0.000 0.229 77 R C 1.398 177.643 176.300 -0.092 0.000 1.110 77 R CA 1.149 57.217 56.100 -0.054 0.000 0.988 77 R CB -1.119 29.133 30.300 -0.079 0.000 0.871 77 R HN 0.247 nan 8.270 nan 0.000 0.458 78 L N 1.585 122.787 121.223 -0.035 0.000 2.741 78 L HA 0.220 4.552 4.340 -0.013 0.000 0.237 78 L C -0.523 176.447 176.870 0.167 0.000 1.178 78 L CA -0.618 54.214 54.840 -0.013 0.000 0.973 78 L CB 0.006 42.024 42.059 -0.068 0.000 1.255 78 L HN 0.001 nan 8.230 nan 0.000 0.498 79 D N 0.628 121.106 120.400 0.130 0.000 2.525 79 D HA -0.102 4.530 4.640 -0.013 0.000 0.235 79 D C 1.134 177.584 176.300 0.249 0.000 1.137 79 D CA 0.364 54.453 54.000 0.148 0.000 0.868 79 D CB 1.403 42.259 40.800 0.093 0.000 1.180 79 D HN -0.025 nan 8.370 nan 0.000 0.465 80 I N 2.437 123.131 120.570 0.208 0.000 2.361 80 I HA -0.256 3.906 4.170 -0.013 0.000 0.251 80 I C 1.677 177.943 176.117 0.247 0.000 1.133 80 I CA 1.517 62.957 61.300 0.232 0.000 1.413 80 I CB 0.008 38.052 38.000 0.073 0.000 1.073 80 I HN 0.302 nan 8.210 nan 0.000 0.424 81 E N 0.471 120.781 120.200 0.183 0.000 2.130 81 E HA -0.174 4.168 4.350 -0.013 0.000 0.196 81 E C 2.276 178.987 176.600 0.186 0.000 0.998 81 E CA 1.389 57.934 56.400 0.243 0.000 0.806 81 E CB -0.972 28.869 29.700 0.235 0.000 0.738 81 E HN 0.600 nan 8.360 nan 0.000 0.459 82 G N -0.344 108.524 108.800 0.113 0.000 2.440 82 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.218 82 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.218 82 G C 1.276 176.009 174.900 -0.278 0.000 1.154 82 G CA 0.732 45.786 45.100 -0.076 0.000 0.767 82 G HN 0.191 nan 8.290 nan 0.000 0.552 83 F N 0.588 120.473 119.950 -0.108 0.000 2.134 83 F HA -0.064 4.459 4.527 -0.007 0.000 0.299 83 F C 2.894 178.676 175.800 -0.030 0.000 1.097 83 F CA 0.952 58.899 58.000 -0.088 0.000 1.264 83 F CB -0.571 38.447 39.000 0.029 0.000 1.001 83 F HN -0.022 nan 8.300 nan 0.000 0.479 84 V N -0.636 119.394 119.914 0.193 0.000 2.261 84 V HA -0.267 3.845 4.120 -0.013 0.000 0.246 84 V C 2.305 178.315 176.094 -0.141 0.000 1.047 84 V CA 1.614 63.933 62.300 0.032 0.000 1.015 84 V CB -0.976 30.852 31.823 0.009 0.000 0.642 84 V HN 0.164 nan 8.190 nan 0.000 0.446 85 V N 0.759 120.577 119.914 -0.160 0.000 2.287 85 V HA -0.348 3.764 4.120 -0.013 0.000 0.248 85 V C 2.330 178.402 176.094 -0.037 0.000 1.053 85 V CA 2.611 64.791 62.300 -0.200 0.000 1.027 85 V CB -0.814 30.773 31.823 -0.394 0.000 0.646 85 V HN 0.681 nan 8.190 nan 0.000 0.447 86 D N -1.383 118.930 120.400 -0.145 0.000 2.117 86 D HA -0.254 4.378 4.640 -0.013 0.000 0.197 86 D C 2.030 178.383 176.300 0.089 0.000 0.987 86 D CA 1.432 55.358 54.000 -0.124 0.000 0.829 86 D CB -0.184 40.366 40.800 -0.417 0.000 0.961 86 D HN 0.524 nan 8.370 nan 0.000 0.460 87 Y N -0.536 119.841 120.300 0.128 0.000 2.220 87 Y HA -0.083 4.459 4.550 -0.013 0.000 0.291 87 Y C 1.695 177.843 175.900 0.413 0.000 1.129 87 Y CA 1.205 59.471 58.100 0.277 0.000 1.161 87 Y CB -0.330 38.324 38.460 0.323 0.000 0.997 87 Y HN -0.045 nan 8.280 nan 0.000 0.522 88 F N 0.139 120.161 119.950 0.120 0.000 2.095 88 F HA -0.231 4.287 4.527 -0.014 0.000 0.298 88 F C 2.534 178.319 175.800 -0.025 0.000 1.104 88 F CA 1.881 59.892 58.000 0.018 0.000 1.232 88 F CB -1.400 37.618 39.000 0.031 0.000 0.987 88 F HN -0.037 nan 8.300 nan 0.000 0.475 89 T N -1.256 113.487 114.554 0.315 0.000 2.622 89 T HA -0.279 4.063 4.350 -0.013 0.000 0.266 89 T C 2.044 176.760 174.700 0.027 0.000 1.047 89 T CA 1.831 64.042 62.100 0.184 0.000 1.159 89 T CB -0.690 68.242 68.868 0.107 0.000 0.863 89 T HN 0.372 nan 8.240 nan 0.000 0.422 90 H N 1.247 120.261 119.070 -0.092 0.000 2.289 90 H HA -0.112 4.434 4.556 -0.015 0.000 0.296 90 H C 2.645 177.851 175.328 -0.205 0.000 1.091 90 H CA 2.225 58.183 56.048 -0.149 0.000 1.274 90 H CB -0.082 29.578 29.762 -0.171 0.000 1.364 90 H HN 0.078 nan 8.280 nan 0.000 0.490 91 R N 0.863 121.196 120.500 -0.277 0.000 2.081 91 R HA -0.046 4.286 4.340 -0.013 0.000 0.235 91 R C 2.746 178.919 176.300 -0.212 0.000 1.131 91 R CA 1.476 57.419 56.100 -0.263 0.000 0.960 91 R CB -0.858 29.270 30.300 -0.287 0.000 0.856 91 R HN 0.445 nan 8.270 nan 0.000 0.436 92 I N 0.146 120.599 120.570 -0.195 0.000 2.286 92 I HA -0.253 3.909 4.170 -0.013 0.000 0.248 92 I C 2.168 178.186 176.117 -0.165 0.000 1.115 92 I CA 1.357 62.549 61.300 -0.180 0.000 1.392 92 I CB -0.203 37.705 38.000 -0.154 0.000 1.065 92 I HN 0.166 nan 8.210 nan 0.000 0.418 93 R N 0.214 120.603 120.500 -0.185 0.000 2.237 93 R HA -0.186 4.146 4.340 -0.013 0.000 0.219 93 R C 2.170 178.361 176.300 -0.181 0.000 1.080 93 R CA 0.698 56.689 56.100 -0.182 0.000 0.995 93 R CB -0.276 29.904 30.300 -0.200 0.000 0.875 93 R HN 0.455 nan 8.270 nan 0.000 0.462 94 Q N 1.004 120.679 119.800 -0.209 0.000 2.173 94 Q HA -0.188 4.144 4.340 -0.013 0.000 0.208 94 Q C 0.587 176.533 176.000 -0.089 0.000 0.989 94 Q CA 1.572 57.285 55.803 -0.151 0.000 0.872 94 Q CB 0.090 28.764 28.738 -0.106 0.000 0.909 94 Q HN 0.266 nan 8.270 nan 0.000 0.420 95 N N -0.196 118.453 118.700 -0.085 0.000 2.273 95 N HA 0.196 4.928 4.740 -0.013 0.000 0.231 95 N C -0.202 175.273 175.510 -0.058 0.000 1.134 95 N CA 0.782 53.797 53.050 -0.060 0.000 0.856 95 N CB 1.224 39.678 38.487 -0.055 0.000 1.068 95 N HN 0.389 nan 8.380 nan 0.000 0.510 99 W N 8.259 129.284 121.300 -0.458 0.000 2.318 99 W HA 0.350 5.007 4.660 -0.005 0.000 0.362 99 W C -0.575 175.762 176.519 -0.303 0.000 0.978 99 W CA -1.167 56.002 57.345 -0.294 0.000 1.509 99 W CB -0.413 28.949 29.460 -0.163 0.000 1.437 99 W HN 0.683 nan 8.180 nan 0.000 0.361 100 F N 2.433 122.412 119.950 0.050 0.000 2.325 100 F HA 0.036 4.551 4.527 -0.020 0.000 0.299 100 F C 2.387 178.018 175.800 -0.282 0.000 1.090 100 F CA 1.594 59.530 58.000 -0.107 0.000 1.392 100 F CB -0.903 38.076 39.000 -0.034 0.000 1.053 100 F HN 0.462 nan 8.300 nan 0.000 0.521 101 G N -0.137 108.560 108.800 -0.171 0.000 2.598 101 G HA2 0.075 4.027 3.960 -0.013 0.000 0.215 101 G HA3 0.075 4.027 3.960 -0.013 0.000 0.215 101 G C 0.849 175.159 174.900 -0.982 0.000 1.131 101 G CA 0.309 45.213 45.100 -0.325 0.000 0.785 101 G HN 0.407 nan 8.290 nan 0.000 0.539 102 A N 1.956 123.643 122.820 -1.889 0.000 2.573 102 A HA 0.395 4.707 4.320 -0.013 0.000 0.250 102 A C -1.261 175.728 177.584 -0.992 0.000 1.049 102 A CA -0.622 50.177 52.037 -2.063 0.000 0.767 102 A CB -0.011 18.161 19.000 -1.379 0.000 0.965 102 A HN 0.285 nan 8.150 nan 0.000 0.514 103 P HA 0.211 nan 4.420 nan 0.000 0.271 103 P C 0.558 177.629 177.300 -0.383 0.000 1.233 103 P CA 0.114 62.926 63.100 -0.480 0.000 0.789 103 P CB 0.491 31.954 31.700 -0.395 0.000 0.951 104 G N 0.749 109.404 108.800 -0.243 0.000 2.539 104 G HA2 0.418 4.370 3.960 -0.013 0.000 0.258 104 G HA3 0.418 4.370 3.960 -0.013 0.000 0.258 104 G C -0.472 174.334 174.900 -0.156 0.000 1.202 104 G CA -0.726 44.264 45.100 -0.184 0.000 0.851 104 G HN 0.419 nan 8.290 nan 0.000 0.556 105 L N 3.300 124.444 121.223 -0.132 0.000 2.272 105 L HA 0.238 4.570 4.340 -0.013 0.000 0.284 105 L C -0.749 176.083 176.870 -0.063 0.000 1.045 105 L CA -1.574 53.206 54.840 -0.100 0.000 0.842 105 L CB 1.929 43.927 42.059 -0.102 0.000 1.224 105 L HN 0.512 nan 8.230 nan 0.000 0.430 106 P HA -0.190 nan 4.420 nan 0.000 0.216 106 P C 0.942 178.223 177.300 -0.031 0.000 1.157 106 P CA 1.351 64.430 63.100 -0.036 0.000 0.880 106 P CB 0.379 32.065 31.700 -0.025 0.000 0.791 107 S N -1.217 114.466 115.700 -0.029 0.000 2.556 107 S HA 0.429 4.891 4.470 -0.013 0.000 0.216 107 S C 1.041 175.621 174.600 -0.034 0.000 0.970 107 S CA 0.295 58.475 58.200 -0.033 0.000 0.912 107 S CB -0.009 63.166 63.200 -0.042 0.000 0.790 107 S HN 0.691 nan 8.310 nan 0.000 0.504 108 G N 1.250 110.034 108.800 -0.028 0.000 2.741 108 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.222 108 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.222 108 G C -0.434 174.477 174.900 0.018 0.000 1.364 108 G CA -0.712 44.376 45.100 -0.021 0.000 0.866 108 G HN 0.337 nan 8.290 nan 0.000 0.555 109 V N 2.449 122.382 119.914 0.032 0.000 2.529 109 V HA 0.291 4.403 4.120 -0.013 0.000 0.292 109 V C 0.703 176.794 176.094 -0.005 0.000 1.028 109 V CA 0.267 62.638 62.300 0.118 0.000 1.074 109 V CB 1.197 33.054 31.823 0.057 0.000 0.958 109 V HN 0.679 nan 8.190 nan 0.000 0.481 110 Q N 7.438 127.125 119.800 -0.189 0.000 2.204 110 Q HA 0.368 4.700 4.340 -0.013 0.000 0.254 110 Q C -1.565 174.267 176.000 -0.279 0.000 0.981 110 Q CA -2.196 53.373 55.803 -0.389 0.000 0.897 110 Q CB 1.093 29.381 28.738 -0.749 0.000 1.273 110 Q HN 0.370 nan 8.270 nan 0.000 0.464 111 P HA -0.140 nan 4.420 nan 0.000 0.220 111 P C 0.283 177.562 177.300 -0.034 0.000 1.148 111 P CA 1.231 64.290 63.100 -0.069 0.000 0.803 111 P CB 0.551 32.230 31.700 -0.034 0.000 0.782 112 E N -1.036 119.090 120.200 -0.123 0.000 2.150 112 E HA -0.167 4.175 4.350 -0.013 0.000 0.193 112 E C 2.125 178.782 176.600 0.095 0.000 0.985 112 E CA 0.990 57.431 56.400 0.069 0.000 0.814 112 E CB -0.716 28.948 29.700 -0.060 0.000 0.752 112 E HN 0.421 nan 8.360 nan 0.000 0.466 113 H N 0.886 119.820 119.070 -0.226 0.000 2.326 113 H HA 0.056 4.602 4.556 -0.017 0.000 0.301 113 H C 0.653 175.993 175.328 0.020 0.000 1.081 113 H CA 0.805 56.733 56.048 -0.200 0.000 1.334 113 H CB -0.408 29.182 29.762 -0.286 0.000 1.385 113 H HN 0.266 nan 8.280 nan 0.000 0.504 121 T N 2.049 116.808 114.554 0.341 0.000 2.684 121 T HA -0.030 4.312 4.350 -0.013 0.000 0.267 121 T C 2.357 177.123 174.700 0.110 0.000 1.036 121 T CA 1.540 63.802 62.100 0.270 0.000 1.148 121 T CB -0.176 68.823 68.868 0.218 0.000 0.863 121 T HN 0.260 nan 8.240 nan 0.000 0.436 122 I N -0.043 120.518 120.570 -0.016 0.000 2.252 122 I HA -0.090 4.072 4.170 -0.013 0.000 0.245 122 I C 2.108 178.171 176.117 -0.090 0.000 1.102 122 I CA 1.172 62.320 61.300 -0.254 0.000 1.385 122 I CB -0.376 37.334 38.000 -0.483 0.000 1.064 122 I HN 0.135 nan 8.210 nan 0.000 0.414 123 F N 1.740 121.645 119.950 -0.075 0.000 2.095 123 F HA -0.281 4.238 4.527 -0.013 0.000 0.298 123 F C 2.608 178.317 175.800 -0.152 0.000 1.104 123 F CA 2.058 60.024 58.000 -0.057 0.000 1.232 123 F CB -0.139 38.851 39.000 -0.017 0.000 0.987 123 F HN 0.054 nan 8.300 nan 0.000 0.475 124 E N 0.378 120.647 120.200 0.116 0.000 2.058 124 E HA -0.282 4.060 4.350 -0.013 0.000 0.194 124 E C 2.122 178.582 176.600 -0.233 0.000 0.997 124 E CA 1.690 57.986 56.400 -0.172 0.000 0.801 124 E CB -0.099 29.703 29.700 0.171 0.000 0.746 124 E HN 0.435 nan 8.360 nan 0.000 0.450 125 K N 0.159 120.506 120.400 -0.088 0.000 2.103 125 K HA -0.145 4.167 4.320 -0.013 0.000 0.207 125 K C 2.193 178.718 176.600 -0.125 0.000 1.048 125 K CA 1.230 57.478 56.287 -0.066 0.000 0.930 125 K CB -0.009 32.489 32.500 -0.003 0.000 0.716 125 K HN -0.013 nan 8.250 nan 0.000 0.444 126 K N 0.162 120.457 120.400 -0.176 0.000 2.217 126 K HA -0.054 4.258 4.320 -0.013 0.000 0.202 126 K C 0.974 177.321 176.600 -0.420 0.000 1.051 126 K CA 1.141 57.287 56.287 -0.236 0.000 0.952 126 K CB 0.083 32.449 32.500 -0.224 0.000 0.736 126 K HN 0.432 nan 8.250 nan 0.000 0.453 127 H N -0.881 117.856 119.070 -0.556 0.000 2.505 127 H HA 0.307 4.855 4.556 -0.013 0.000 0.260 127 H C 1.079 176.052 175.328 -0.592 0.000 1.168 127 H CA -0.001 55.710 56.048 -0.563 0.000 0.945 127 H CB 0.733 30.086 29.762 -0.681 0.000 1.800 127 H HN 0.068 nan 8.280 nan 0.000 0.586 128 A N 1.266 123.890 122.820 -0.327 0.000 1.851 128 A HA -0.213 4.099 4.320 -0.013 0.000 0.216 128 A C 2.148 179.683 177.584 -0.082 0.000 1.195 128 A CA 1.585 53.490 52.037 -0.220 0.000 0.622 128 A CB -0.192 18.750 19.000 -0.097 0.000 0.831 128 A HN 0.447 nan 8.150 nan 0.000 0.444 129 E N -0.680 119.492 120.200 -0.047 0.000 2.058 129 E HA -0.257 4.085 4.350 -0.013 0.000 0.194 129 E C 2.038 178.682 176.600 0.073 0.000 0.997 129 E CA 1.399 57.806 56.400 0.012 0.000 0.801 129 E CB -0.304 29.387 29.700 -0.016 0.000 0.746 129 E HN 0.749 nan 8.360 nan 0.000 0.450 130 N N -0.067 118.696 118.700 0.106 0.000 2.104 130 N HA -0.184 4.548 4.740 -0.013 0.000 0.190 130 N C 1.514 177.321 175.510 0.494 0.000 1.024 130 N CA 1.112 54.343 53.050 0.301 0.000 0.853 130 N CB -0.065 38.625 38.487 0.338 0.000 1.008 130 N HN -0.017 nan 8.380 nan 0.000 0.424 131 F N 1.427 121.429 119.950 0.086 0.000 2.051 131 F HA -0.046 4.473 4.527 -0.014 0.000 0.296 131 F C 2.499 178.414 175.800 0.192 0.000 1.122 131 F CA 0.965 58.990 58.000 0.042 0.000 1.201 131 F CB -1.061 37.562 39.000 -0.629 0.000 0.978 131 F HN 0.087 nan 8.300 nan 0.000 0.472 132 E N 0.016 120.396 120.200 0.300 0.000 2.065 132 E HA -0.213 4.128 4.350 -0.013 0.000 0.201 132 E C 2.176 178.933 176.600 0.263 0.000 1.016 132 E CA 2.205 58.834 56.400 0.382 0.000 0.818 132 E CB -0.889 28.956 29.700 0.242 0.000 0.749 132 E HN 0.333 nan 8.360 nan 0.000 0.453 133 T N 0.611 115.240 114.554 0.125 0.000 2.643 133 T HA -0.135 4.207 4.350 -0.013 0.000 0.264 133 T C 1.771 176.390 174.700 -0.136 0.000 1.045 133 T CA 1.464 63.509 62.100 -0.092 0.000 1.155 133 T CB -0.466 68.207 68.868 -0.324 0.000 0.863 133 T HN 0.086 nan 8.240 nan 0.000 0.420 134 F N 1.841 121.890 119.950 0.166 0.000 2.325 134 F HA -0.011 4.508 4.527 -0.014 0.000 0.299 134 F C 2.831 178.824 175.800 0.323 0.000 1.090 134 F CA 0.861 58.949 58.000 0.147 0.000 1.392 134 F CB -0.707 38.260 39.000 -0.055 0.000 1.053 134 F HN 0.196 nan 8.300 nan 0.000 0.521 135 S N -0.525 115.541 115.700 0.610 0.000 2.423 135 S HA -0.155 4.307 4.470 -0.013 0.000 0.231 135 S C 1.855 176.596 174.600 0.236 0.000 1.014 135 S CA 0.942 59.418 58.200 0.461 0.000 0.965 135 S CB -0.349 63.120 63.200 0.449 0.000 0.785 135 S HN 0.284 nan 8.310 nan 0.000 0.495 136 E N 1.779 122.094 120.200 0.192 0.000 2.160 136 E HA -0.136 4.206 4.350 -0.013 0.000 0.195 136 E C 2.166 178.823 176.600 0.094 0.000 0.991 136 E CA 1.100 57.561 56.400 0.102 0.000 0.810 136 E CB -0.420 29.317 29.700 0.063 0.000 0.742 136 E HN 0.767 nan 8.360 nan 0.000 0.466 137 Q N -0.316 119.562 119.800 0.130 0.000 2.364 137 Q HA -0.025 4.307 4.340 -0.013 0.000 0.207 137 Q C 1.962 178.036 176.000 0.123 0.000 0.970 137 Q CA 0.601 56.477 55.803 0.120 0.000 0.888 137 Q CB 0.116 28.947 28.738 0.156 0.000 0.951 137 Q HN 0.272 nan 8.270 nan 0.000 0.469 138 L N -0.696 120.611 121.223 0.139 0.000 2.590 138 L HA 0.076 4.408 4.340 -0.013 0.000 0.227 138 L C 1.532 178.439 176.870 0.063 0.000 1.099 138 L CA 0.156 55.066 54.840 0.118 0.000 0.872 138 L CB 0.296 42.435 42.059 0.133 0.000 1.088 138 L HN 0.180 nan 8.230 nan 0.000 0.479 139 L N -0.627 120.624 121.223 0.047 0.000 2.556 139 L HA 0.221 4.552 4.340 -0.013 0.000 0.226 139 L C 2.247 179.129 176.870 0.020 0.000 1.089 139 L CA 0.155 55.003 54.840 0.012 0.000 0.864 139 L CB -0.116 41.937 42.059 -0.009 0.000 1.067 139 L HN 0.099 nan 8.230 nan 0.000 0.477 140 A N -0.073 122.767 122.820 0.035 0.000 2.252 140 A HA 0.299 4.611 4.320 -0.013 0.000 0.207 140 A C 0.549 178.151 177.584 0.031 0.000 1.194 140 A CA 0.377 52.432 52.037 0.029 0.000 0.809 140 A CB -0.237 18.783 19.000 0.032 0.000 0.814 140 A HN 0.119 nan 8.150 nan 0.000 0.482 141 V N 0.176 120.112 119.914 0.036 0.000 2.876 141 V HA 0.295 4.407 4.120 -0.013 0.000 0.312 141 V C -1.566 174.550 176.094 0.036 0.000 1.085 141 V CA -1.043 61.281 62.300 0.040 0.000 0.945 141 V CB 2.209 34.065 31.823 0.056 0.000 1.017 141 V HN 0.219 nan 8.190 nan 0.000 0.428 142 P HA 0.049 nan 4.420 nan 0.000 0.227 142 P C 0.264 177.588 177.300 0.039 0.000 1.161 142 P CA 0.442 63.560 63.100 0.030 0.000 0.788 142 P CB 0.735 32.451 31.700 0.027 0.000 0.822 143 R N 0.529 121.062 120.500 0.056 0.000 2.514 143 R HA 0.430 4.762 4.340 -0.013 0.000 0.296 143 R C 0.025 176.392 176.300 0.111 0.000 1.012 143 R CA -0.634 55.513 56.100 0.077 0.000 0.897 143 R CB 1.050 31.395 30.300 0.075 0.000 1.184 143 R HN 0.031 nan 8.270 nan 0.000 0.440 144 I N 0.073 120.734 120.570 0.152 0.000 2.713 144 I HA 0.678 4.840 4.170 -0.013 0.000 0.300 144 I C -0.165 176.149 176.117 0.329 0.000 1.009 144 I CA -0.486 60.951 61.300 0.229 0.000 1.305 144 I CB 1.895 40.061 38.000 0.277 0.000 1.430 144 I HN 0.613 nan 8.210 nan 0.000 0.546 145 S N 2.929 118.795 115.700 0.277 0.000 2.632 145 S HA 0.437 4.899 4.470 -0.013 0.000 0.289 145 S C 0.195 174.711 174.600 -0.141 0.000 1.115 145 S CA -0.679 57.615 58.200 0.157 0.000 0.889 145 S CB 1.623 64.879 63.200 0.094 0.000 1.116 145 S HN 0.722 nan 8.310 nan 0.000 0.486 146 F N 2.619 122.134 119.950 -0.724 0.000 2.134 146 F HA -0.047 4.472 4.527 -0.013 0.000 0.299 146 F C 2.654 178.331 175.800 -0.205 0.000 1.097 146 F CA 2.085 59.606 58.000 -0.798 0.000 1.264 146 F CB -0.829 37.780 39.000 -0.652 0.000 1.001 146 F HN 0.773 nan 8.300 nan 0.000 0.479 147 S N 0.186 115.800 115.700 -0.143 0.000 2.402 147 S HA -0.188 4.274 4.470 -0.013 0.000 0.229 147 S C 2.230 176.757 174.600 -0.121 0.000 1.021 147 S CA 1.243 59.349 58.200 -0.157 0.000 0.974 147 S CB -1.076 62.094 63.200 -0.050 0.000 0.800 147 S HN 0.541 nan 8.310 nan 0.000 0.484 148 L N -0.309 120.884 121.223 -0.050 0.000 2.072 148 L HA -0.016 4.316 4.340 -0.013 0.000 0.205 148 L C 2.545 179.414 176.870 -0.002 0.000 1.079 148 L CA 1.743 56.584 54.840 0.001 0.000 0.752 148 L CB -0.509 41.591 42.059 0.068 0.000 0.906 148 L HN 0.386 nan 8.230 nan 0.000 0.436 149 Y N 1.042 121.279 120.300 -0.105 0.000 2.097 149 Y HA -0.358 4.185 4.550 -0.013 0.000 0.282 149 Y C 2.682 178.457 175.900 -0.210 0.000 1.152 149 Y CA 2.130 60.184 58.100 -0.075 0.000 1.136 149 Y CB -0.418 38.039 38.460 -0.005 0.000 0.975 149 Y HN 0.265 nan 8.280 nan 0.000 0.498 150 Q N -0.145 119.435 119.800 -0.365 0.000 2.135 150 Q HA -0.223 4.109 4.340 -0.013 0.000 0.204 150 Q C 1.796 177.600 176.000 -0.326 0.000 0.981 150 Q CA 1.694 57.250 55.803 -0.412 0.000 0.856 150 Q CB -0.154 28.385 28.738 -0.333 0.000 0.902 150 Q HN 0.579 nan 8.270 nan 0.000 0.425 151 D N -0.363 119.901 120.400 -0.228 0.000 2.097 151 D HA -0.112 4.520 4.640 -0.013 0.000 0.197 151 D C 2.004 178.189 176.300 -0.191 0.000 0.984 151 D CA 0.926 54.831 54.000 -0.158 0.000 0.826 151 D CB -0.147 40.604 40.800 -0.083 0.000 0.973 151 D HN 0.059 nan 8.370 nan 0.000 0.460 152 V N 1.032 120.830 119.914 -0.193 0.000 2.332 152 V HA -0.184 3.928 4.120 -0.013 0.000 0.248 152 V C 2.549 178.389 176.094 -0.423 0.000 1.055 152 V CA 1.050 63.245 62.300 -0.174 0.000 1.038 152 V CB -0.360 31.446 31.823 -0.028 0.000 0.651 152 V HN 0.054 nan 8.190 nan 0.000 0.450 153 V N -0.466 119.098 119.914 -0.584 0.000 3.217 153 V HA -0.083 4.029 4.120 -0.013 0.000 0.264 153 V C 2.351 178.133 176.094 -0.520 0.000 1.135 153 V CA 1.059 62.939 62.300 -0.700 0.000 1.142 153 V CB -0.840 30.369 31.823 -1.024 0.000 0.754 153 V HN 0.455 nan 8.190 nan 0.000 0.484 154 R N -0.042 120.226 120.500 -0.387 0.000 2.355 154 R HA -0.090 4.242 4.340 -0.013 0.000 0.219 154 R C 1.239 177.372 176.300 -0.278 0.000 1.107 154 R CA 1.389 57.341 56.100 -0.246 0.000 1.021 154 R CB -0.080 30.122 30.300 -0.163 0.000 0.852 154 R HN 0.443 nan 8.270 nan 0.000 0.475 155 T N -0.825 113.454 114.554 -0.457 0.000 4.003 155 T HA 0.275 4.617 4.350 -0.013 0.000 0.239 155 T C 0.118 174.306 174.700 -0.855 0.000 0.992 155 T CA -0.464 61.309 62.100 -0.545 0.000 1.317 155 T CB 0.186 68.741 68.868 -0.520 0.000 0.940 155 T HN -0.136 nan 8.240 nan 0.000 0.593 156 V N 0.122 119.652 119.914 -0.638 0.000 3.444 156 V HA 0.497 4.609 4.120 -0.013 0.000 0.210 156 V C 1.888 177.864 176.094 -0.198 0.000 1.217 156 V CA 0.615 62.544 62.300 -0.619 0.000 1.302 156 V CB -0.039 31.155 31.823 -1.049 0.000 1.341 156 V HN 0.558 nan 8.190 nan 0.000 0.522 157 G N 2.285 110.975 108.800 -0.182 0.000 3.213 157 G HA2 0.161 4.113 3.960 -0.013 0.000 0.263 157 G HA3 0.161 4.113 3.960 -0.013 0.000 0.263 157 G C 0.049 174.984 174.900 0.058 0.000 0.829 157 G CA -0.083 45.007 45.100 -0.016 0.000 1.983 157 G HN 0.486 nan 8.290 nan 0.000 0.616 158 N N -0.662 118.096 118.700 0.095 0.000 2.641 158 N HA -0.168 4.564 4.740 -0.013 0.000 0.267 158 N C 0.881 176.403 175.510 0.020 0.000 1.087 158 N CA 0.816 53.924 53.050 0.097 0.000 0.731 158 N CB -1.046 37.533 38.487 0.154 0.000 0.886 158 N HN 0.795 nan 8.380 nan 0.000 0.547 159 A N 0.762 123.557 122.820 -0.041 0.000 2.346 159 A HA 0.415 4.727 4.320 -0.013 0.000 0.255 159 A C 0.647 178.213 177.584 -0.030 0.000 1.113 159 A CA 0.472 52.470 52.037 -0.064 0.000 0.798 159 A CB 0.628 19.548 19.000 -0.132 0.000 1.073 159 A HN 0.477 nan 8.150 nan 0.000 0.502 160 Q N -2.223 117.561 119.800 -0.027 0.000 2.565 160 Q HA 0.323 4.655 4.340 -0.013 0.000 0.294 160 Q C 0.474 176.464 176.000 -0.017 0.000 1.005 160 Q CA -0.384 55.410 55.803 -0.015 0.000 0.771 160 Q CB 1.772 30.506 28.738 -0.007 0.000 1.486 160 Q HN 0.719 nan 8.270 nan 0.000 0.422 161 T N 0.006 114.552 114.554 -0.013 0.000 2.746 161 T HA -0.111 4.231 4.350 -0.013 0.000 0.267 161 T C 0.266 174.960 174.700 -0.010 0.000 1.039 161 T CA 1.370 63.462 62.100 -0.012 0.000 1.142 161 T CB -0.071 68.792 68.868 -0.009 0.000 0.866 161 T HN 0.381 nan 8.240 nan 0.000 0.444 162 D N 1.607 122.003 120.400 -0.006 0.000 2.295 162 D HA 0.073 4.705 4.640 -0.013 0.000 0.248 162 D C 0.311 176.613 176.300 0.003 0.000 1.154 162 D CA -0.287 53.711 54.000 -0.004 0.000 0.857 162 D CB 0.832 41.630 40.800 -0.002 0.000 1.117 162 D HN -0.037 nan 8.370 nan 0.000 0.468 163 Q N 1.898 121.701 119.800 0.006 0.000 2.294 163 Q HA 0.079 4.411 4.340 -0.013 0.000 0.222 163 Q C -0.302 175.699 176.000 0.001 0.000 0.903 163 Q CA 0.072 55.896 55.803 0.035 0.000 0.966 163 Q CB -0.681 28.087 28.738 0.049 0.000 1.091 163 Q HN 0.518 nan 8.270 nan 0.000 0.438 164 S N -1.745 113.954 115.700 -0.001 0.000 2.615 164 S HA 0.618 5.080 4.470 -0.013 0.000 0.268 164 S C -3.015 171.585 174.600 -0.000 0.000 1.146 164 S CA -1.249 56.946 58.200 -0.009 0.000 0.818 164 S CB 2.086 65.271 63.200 -0.024 0.000 1.111 164 S HN -0.067 nan 8.310 nan 0.000 0.465 168 Y N 1.335 121.621 120.300 -0.023 0.000 2.224 168 Y HA 0.117 4.659 4.550 -0.013 0.000 0.289 168 Y C 2.675 178.638 175.900 0.104 0.000 1.146 168 Y CA 1.830 59.976 58.100 0.076 0.000 1.182 168 Y CB -1.006 37.526 38.460 0.121 0.000 0.983 168 Y HN 0.926 nan 8.280 nan 0.000 0.524 169 G N -0.359 108.574 108.800 0.222 0.000 2.418 169 G HA2 -0.289 3.663 3.960 -0.013 0.000 0.217 169 G HA3 -0.289 3.663 3.960 -0.013 0.000 0.217 169 G C 1.824 176.776 174.900 0.087 0.000 1.158 169 G CA 0.955 46.176 45.100 0.201 0.000 0.771 169 G HN 0.326 nan 8.290 nan 0.000 0.545 170 R N -0.420 120.106 120.500 0.044 0.000 2.090 170 R HA 0.100 4.432 4.340 -0.013 0.000 0.228 170 R C 2.458 178.730 176.300 -0.047 0.000 1.110 170 R CA 0.950 57.040 56.100 -0.016 0.000 0.973 170 R CB -0.345 29.965 30.300 0.016 0.000 0.869 170 R HN 0.339 nan 8.270 nan 0.000 0.440 171 L N 1.062 122.299 121.223 0.023 0.000 2.012 171 L HA -0.151 4.181 4.340 -0.013 0.000 0.210 171 L C 1.953 178.802 176.870 -0.035 0.000 1.073 171 L CA 1.782 56.640 54.840 0.031 0.000 0.748 171 L CB -0.306 41.803 42.059 0.083 0.000 0.891 171 L HN 0.228 nan 8.230 nan 0.000 0.431 172 I N -0.323 120.222 120.570 -0.041 0.000 2.226 172 I HA -0.235 3.927 4.170 -0.013 0.000 0.245 172 I C 2.525 178.353 176.117 -0.481 0.000 1.100 172 I CA 1.380 62.601 61.300 -0.133 0.000 1.374 172 I CB -1.149 36.854 38.000 0.004 0.000 1.057 172 I HN 0.455 nan 8.210 nan 0.000 0.413 173 G N 1.059 109.353 108.800 -0.844 0.000 2.446 173 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.217 173 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.217 173 G C 1.693 176.344 174.900 -0.416 0.000 1.168 173 G CA 0.690 45.012 45.100 -1.296 0.000 0.771 173 G HN 0.280 nan 8.290 nan 0.000 0.551 174 L N -0.098 121.007 121.223 -0.196 0.000 2.056 174 L HA 0.010 4.342 4.340 -0.013 0.000 0.207 174 L C 2.873 179.812 176.870 0.116 0.000 1.078 174 L CA 0.702 55.543 54.840 0.002 0.000 0.749 174 L CB -0.360 41.737 42.059 0.063 0.000 0.901 174 L HN 0.190 nan 8.230 nan 0.000 0.433 175 I N -1.020 119.584 120.570 0.056 0.000 2.252 175 I HA -0.282 3.880 4.170 -0.013 0.000 0.245 175 I C 2.862 179.013 176.117 0.056 0.000 1.102 175 I CA 1.201 62.582 61.300 0.134 0.000 1.385 175 I CB -0.220 37.800 38.000 0.034 0.000 1.064 175 I HN 0.209 nan 8.210 nan 0.000 0.414 176 S N 0.738 116.353 115.700 -0.141 0.000 2.359 176 S HA -0.253 4.209 4.470 -0.013 0.000 0.224 176 S C 2.082 176.872 174.600 0.317 0.000 1.035 176 S CA 1.587 59.818 58.200 0.052 0.000 1.018 176 S CB -0.444 62.862 63.200 0.177 0.000 0.876 176 S HN 0.428 nan 8.310 nan 0.000 0.448 177 F N 2.265 122.135 119.950 -0.133 0.000 2.102 177 F HA 0.075 4.594 4.527 -0.013 0.000 0.298 177 F C 2.262 177.950 175.800 -0.187 0.000 1.105 177 F CA 1.512 59.116 58.000 -0.659 0.000 1.239 177 F CB -1.195 37.366 39.000 -0.732 0.000 0.991 177 F HN 0.260 nan 8.300 nan 0.000 0.474 178 G N -0.320 108.425 108.800 -0.092 0.000 2.446 178 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.217 178 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.217 178 G C 1.967 176.412 174.900 -0.758 0.000 1.168 178 G CA 0.793 45.755 45.100 -0.229 0.000 0.771 178 G HN 0.642 nan 8.290 nan 0.000 0.551 179 G N 0.229 108.843 108.800 -0.309 0.000 2.422 179 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.218 179 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.218 179 G C 1.621 176.379 174.900 -0.235 0.000 1.146 179 G CA 0.947 45.852 45.100 -0.324 0.000 0.769 179 G HN 0.383 nan 8.290 nan 0.000 0.547 180 F N 1.392 121.242 119.950 -0.167 0.000 2.075 180 F HA -0.109 4.410 4.527 -0.014 0.000 0.297 180 F C 2.675 178.294 175.800 -0.303 0.000 1.113 180 F CA 1.666 59.595 58.000 -0.118 0.000 1.218 180 F CB -0.338 38.699 39.000 0.061 0.000 0.984 180 F HN 0.006 nan 8.300 nan 0.000 0.472 181 V N 0.763 120.393 119.914 -0.473 0.000 2.343 181 V HA -0.292 3.820 4.120 -0.013 0.000 0.247 181 V C 2.790 178.569 176.094 -0.524 0.000 1.051 181 V CA 1.748 63.716 62.300 -0.552 0.000 1.036 181 V CB -1.720 29.735 31.823 -0.613 0.000 0.654 181 V HN 0.505 nan 8.190 nan 0.000 0.451 182 A N 0.157 122.599 122.820 -0.629 0.000 1.940 182 A HA -0.167 4.145 4.320 -0.013 0.000 0.219 182 A C 2.433 179.723 177.584 -0.490 0.000 1.176 182 A CA 2.245 53.904 52.037 -0.631 0.000 0.631 182 A CB -0.785 17.635 19.000 -0.966 0.000 0.814 182 A HN 0.590 nan 8.150 nan 0.000 0.446 183 A N -0.430 122.114 122.820 -0.460 0.000 1.902 183 A HA -0.047 4.265 4.320 -0.013 0.000 0.217 183 A C 1.563 178.940 177.584 -0.345 0.000 1.181 183 A CA 1.314 53.135 52.037 -0.359 0.000 0.623 183 A CB -0.273 18.536 19.000 -0.318 0.000 0.818 183 A HN 0.540 nan 8.150 nan 0.000 0.443 188 S N 0.597 116.257 115.700 -0.066 0.000 2.571 188 S HA 0.258 4.720 4.470 -0.013 0.000 0.238 188 S C 0.977 175.557 174.600 -0.034 0.000 1.153 188 S CA -0.337 57.834 58.200 -0.049 0.000 1.141 188 S CB 1.270 64.434 63.200 -0.059 0.000 1.133 188 S HN 0.175 nan 8.310 nan 0.000 0.464 189 V N 4.101 124.004 119.914 -0.019 0.000 2.313 189 V HA -0.228 3.884 4.120 -0.013 0.000 0.253 189 V C 3.088 179.179 176.094 -0.005 0.000 1.070 189 V CA 2.904 65.200 62.300 -0.006 0.000 1.057 189 V CB -1.562 30.261 31.823 -0.001 0.000 0.653 189 V HN 0.930 nan 8.190 nan 0.000 0.450 190 E N -0.408 119.787 120.200 -0.009 0.000 2.047 190 E HA -0.178 4.164 4.350 -0.013 0.000 0.191 190 E C 1.870 178.465 176.600 -0.009 0.000 0.987 190 E CA 1.722 58.119 56.400 -0.005 0.000 0.799 190 E CB -0.532 29.165 29.700 -0.005 0.000 0.752 190 E HN 0.510 nan 8.360 nan 0.000 0.449 191 L N 0.971 122.179 121.223 -0.024 0.000 2.558 191 L HA 0.101 4.433 4.340 -0.013 0.000 0.225 191 L C 2.470 179.307 176.870 -0.054 0.000 1.128 191 L CA 0.804 55.622 54.840 -0.036 0.000 0.868 191 L CB 0.028 42.056 42.059 -0.051 0.000 1.006 191 L HN 0.350 nan 8.230 nan 0.000 0.454 192 Q N -0.451 119.322 119.800 -0.046 0.000 2.248 192 Q HA -0.166 4.166 4.340 -0.013 0.000 0.208 192 Q C 2.110 178.094 176.000 -0.027 0.000 0.984 192 Q CA 1.329 57.101 55.803 -0.052 0.000 0.875 192 Q CB -0.354 28.378 28.738 -0.011 0.000 0.910 192 Q HN 0.614 nan 8.270 nan 0.000 0.433 193 G N 0.107 108.906 108.800 -0.001 0.000 2.572 193 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.216 193 G HA3 -0.167 3.785 3.960 -0.013 0.000 0.216 193 G C 1.229 176.136 174.900 0.011 0.000 1.133 193 G CA 0.052 45.168 45.100 0.026 0.000 0.791 193 G HN 0.171 nan 8.290 nan 0.000 0.538 194 Q N 0.304 120.087 119.800 -0.027 0.000 2.403 194 Q HA 0.130 4.462 4.340 -0.013 0.000 0.203 194 Q C 2.517 178.465 176.000 -0.088 0.000 0.932 194 Q CA 0.039 55.816 55.803 -0.042 0.000 0.945 194 Q CB 0.333 29.052 28.738 -0.032 0.000 1.045 194 Q HN 0.420 nan 8.270 nan 0.000 0.511 195 V N 0.933 120.764 119.914 -0.138 0.000 2.343 195 V HA -0.269 3.843 4.120 -0.013 0.000 0.247 195 V C 2.513 178.562 176.094 -0.075 0.000 1.051 195 V CA 2.033 64.169 62.300 -0.273 0.000 1.036 195 V CB -0.545 30.869 31.823 -0.680 0.000 0.654 195 V HN 0.326 nan 8.190 nan 0.000 0.451 196 R N 0.346 120.922 120.500 0.127 0.000 2.073 196 R HA -0.197 4.135 4.340 -0.013 0.000 0.234 196 R C 2.198 178.563 176.300 0.109 0.000 1.134 196 R CA 2.293 58.603 56.100 0.349 0.000 0.952 196 R CB -0.408 30.086 30.300 0.323 0.000 0.850 196 R HN 0.659 nan 8.270 nan 0.000 0.433 197 N N 0.382 119.010 118.700 -0.120 0.000 2.043 197 N HA -0.208 4.524 4.740 -0.013 0.000 0.193 197 N C 1.929 176.990 175.510 -0.747 0.000 1.037 197 N CA 1.311 54.044 53.050 -0.530 0.000 0.851 197 N CB -0.142 38.078 38.487 -0.445 0.000 1.027 197 N HN 0.185 nan 8.380 nan 0.000 0.422 198 L N 0.563 121.598 121.223 -0.312 0.000 2.043 198 L HA -0.224 4.108 4.340 -0.013 0.000 0.212 198 L C 2.206 179.101 176.870 0.042 0.000 1.075 198 L CA 1.577 56.356 54.840 -0.103 0.000 0.752 198 L CB -0.410 41.664 42.059 0.025 0.000 0.891 198 L HN 0.280 nan 8.230 nan 0.000 0.432 199 F N -0.523 119.433 119.950 0.011 0.000 2.134 199 F HA -0.202 4.319 4.527 -0.010 0.000 0.299 199 F C 2.088 177.789 175.800 -0.165 0.000 1.097 199 F CA 1.640 59.553 58.000 -0.145 0.000 1.264 199 F CB -0.291 38.686 39.000 -0.039 0.000 1.001 199 F HN -0.186 nan 8.300 nan 0.000 0.479 200 V N 0.384 119.863 119.914 -0.726 0.000 2.307 200 V HA -0.305 3.807 4.120 -0.013 0.000 0.245 200 V C 2.131 177.989 176.094 -0.393 0.000 1.045 200 V CA 2.114 63.951 62.300 -0.773 0.000 1.024 200 V CB -1.052 30.468 31.823 -0.505 0.000 0.651 200 V HN 0.496 nan 8.190 nan 0.000 0.449 201 Y N 0.384 120.467 120.300 -0.362 0.000 2.181 201 Y HA -0.248 4.295 4.550 -0.012 0.000 0.288 201 Y C 2.852 178.533 175.900 -0.365 0.000 1.146 201 Y CA 1.207 59.097 58.100 -0.350 0.000 1.164 201 Y CB -0.656 37.513 38.460 -0.484 0.000 0.982 201 Y HN 0.254 nan 8.280 nan 0.000 0.515 202 T N -0.252 114.159 114.554 -0.238 0.000 2.674 202 T HA -0.219 4.123 4.350 -0.013 0.000 0.265 202 T C 2.112 176.869 174.700 0.094 0.000 1.039 202 T CA 1.851 63.959 62.100 0.013 0.000 1.150 202 T CB -0.565 68.406 68.868 0.172 0.000 0.864 202 T HN 0.480 nan 8.240 nan 0.000 0.427 203 S N 1.754 117.408 115.700 -0.075 0.000 2.402 203 S HA 0.051 4.513 4.470 -0.013 0.000 0.229 203 S C 2.053 176.633 174.600 -0.034 0.000 1.021 203 S CA 0.508 58.668 58.200 -0.067 0.000 0.974 203 S CB -0.748 62.330 63.200 -0.203 0.000 0.800 203 S HN 0.398 nan 8.310 nan 0.000 0.484 204 L N -0.274 120.915 121.223 -0.057 0.000 2.027 204 L HA 0.021 4.353 4.340 -0.013 0.000 0.206 204 L C 2.424 179.372 176.870 0.129 0.000 1.074 204 L CA 1.782 56.597 54.840 -0.042 0.000 0.745 204 L CB -0.476 41.462 42.059 -0.202 0.000 0.898 204 L HN 0.354 nan 8.230 nan 0.000 0.433 205 F N 0.772 120.834 119.950 0.188 0.000 2.126 205 F HA -0.289 4.230 4.527 -0.014 0.000 0.299 205 F C 2.227 178.103 175.800 0.127 0.000 1.096 205 F CA 1.890 60.061 58.000 0.285 0.000 1.255 205 F CB -0.128 39.152 39.000 0.467 0.000 0.997 205 F HN 0.010 nan 8.300 nan 0.000 0.479 206 I N -0.105 120.649 120.570 0.306 0.000 2.202 206 I HA -0.283 3.879 4.170 -0.013 0.000 0.242 206 I C 2.494 178.574 176.117 -0.061 0.000 1.091 206 I CA 1.322 62.691 61.300 0.114 0.000 1.368 206 I CB -0.557 37.499 38.000 0.093 0.000 1.058 206 I HN 0.070 nan 8.210 nan 0.000 0.410 207 K N 0.652 121.024 120.400 -0.047 0.000 2.044 207 K HA -0.230 4.082 4.320 -0.013 0.000 0.210 207 K C 2.070 178.601 176.600 -0.114 0.000 1.049 207 K CA 2.237 58.469 56.287 -0.092 0.000 0.927 207 K CB -0.160 32.301 32.500 -0.065 0.000 0.713 207 K HN 0.211 nan 8.250 nan 0.000 0.443 208 T N 0.492 114.983 114.554 -0.104 0.000 2.759 208 T HA -0.124 4.218 4.350 -0.013 0.000 0.269 208 T C 1.746 176.361 174.700 -0.141 0.000 1.042 208 T CA 1.501 63.529 62.100 -0.119 0.000 1.140 208 T CB -0.110 68.680 68.868 -0.131 0.000 0.864 208 T HN 0.335 nan 8.240 nan 0.000 0.455 209 R N -0.091 120.303 120.500 -0.176 0.000 2.173 209 R HA 0.299 4.631 4.340 -0.013 0.000 0.208 209 R C 2.320 178.543 176.300 -0.128 0.000 1.035 209 R CA 0.477 56.489 56.100 -0.146 0.000 1.004 209 R CB -0.134 30.069 30.300 -0.162 0.000 0.917 209 R HN 0.359 nan 8.270 nan 0.000 0.462 210 I N 0.587 121.007 120.570 -0.251 0.000 2.394 210 I HA -0.205 3.957 4.170 -0.013 0.000 0.251 210 I C 2.418 178.410 176.117 -0.208 0.000 1.136 210 I CA 0.968 61.992 61.300 -0.459 0.000 1.425 210 I CB -0.122 37.419 38.000 -0.765 0.000 1.079 210 I HN 0.096 nan 8.210 nan 0.000 0.425 211 R N 0.876 121.291 120.500 -0.141 0.000 2.328 211 R HA -0.116 4.215 4.340 -0.013 0.000 0.207 211 R C 1.130 177.415 176.300 -0.026 0.000 1.056 211 R CA 1.197 57.255 56.100 -0.070 0.000 1.016 211 R CB 0.035 30.296 30.300 -0.066 0.000 0.872 211 R HN 0.433 nan 8.270 nan 0.000 0.471 212 N N -1.452 117.241 118.700 -0.011 0.000 2.677 212 N HA 0.052 4.784 4.740 -0.013 0.000 0.242 212 N C 0.665 176.214 175.510 0.064 0.000 1.044 212 N CA 0.456 53.514 53.050 0.013 0.000 0.934 212 N CB -0.060 38.422 38.487 -0.008 0.000 1.595 212 N HN 0.137 nan 8.380 nan 0.000 0.459 213 N N -0.283 118.489 118.700 0.120 0.000 2.270 213 N HA -0.078 4.654 4.740 -0.013 0.000 0.181 213 N C 0.670 176.365 175.510 0.309 0.000 1.016 213 N CA 0.704 53.895 53.050 0.236 0.000 0.870 213 N CB -0.029 38.599 38.487 0.235 0.000 0.979 213 N HN 0.228 nan 8.380 nan 0.000 0.431 214 W N 1.749 123.019 121.300 -0.051 0.000 2.418 214 W HA 0.001 4.653 4.660 -0.013 0.000 0.292 214 W C 2.804 179.297 176.519 -0.042 0.000 1.213 214 W CA 1.217 58.515 57.345 -0.079 0.000 1.283 214 W CB -0.729 28.643 29.460 -0.146 0.000 1.119 214 W HN 0.082 nan 8.180 nan 0.000 0.542 215 K N 0.449 120.955 120.400 0.176 0.000 2.211 215 K HA -0.031 4.281 4.320 -0.013 0.000 0.203 215 K C 1.736 178.347 176.600 0.019 0.000 1.050 215 K CA 2.037 58.373 56.287 0.083 0.000 0.945 215 K CB -1.265 31.270 32.500 0.058 0.000 0.732 215 K HN 0.357 nan 8.250 nan 0.000 0.451 216 E N -0.346 119.846 120.200 -0.013 0.000 2.340 216 E HA -0.016 4.326 4.350 -0.013 0.000 0.194 216 E C 1.718 178.187 176.600 -0.219 0.000 0.996 216 E CA 0.427 56.754 56.400 -0.122 0.000 0.869 216 E CB -0.314 29.282 29.700 -0.173 0.000 0.835 216 E HN 0.808 nan 8.360 nan 0.000 0.493 217 H N -0.914 118.106 119.070 -0.084 0.000 2.551 217 H HA 0.196 4.744 4.556 -0.014 0.000 0.271 217 H C 1.344 176.575 175.328 -0.162 0.000 0.984 217 H CA 0.709 56.673 56.048 -0.140 0.000 1.164 217 H CB 0.219 29.851 29.762 -0.217 0.000 1.437 217 H HN 0.622 nan 8.280 nan 0.000 0.550 218 N N 1.378 120.056 118.700 -0.036 0.000 2.754 218 N HA -0.232 4.500 4.740 -0.013 0.000 0.248 218 N C 0.210 175.653 175.510 -0.111 0.000 1.093 218 N CA 1.054 54.075 53.050 -0.048 0.000 0.699 218 N CB -2.195 36.276 38.487 -0.028 0.000 1.016 218 N HN 0.383 nan 8.380 nan 0.000 0.552 219 R N -0.333 120.010 120.500 -0.261 0.000 2.536 219 R HA 0.806 5.138 4.340 -0.013 0.000 0.279 219 R C 0.493 176.561 176.300 -0.387 0.000 1.001 219 R CA 0.205 55.997 56.100 -0.514 0.000 1.027 219 R CB 1.517 30.996 30.300 -1.368 0.000 1.096 219 R HN 0.839 nan 8.270 nan 0.000 0.502 220 S N -0.842 114.692 115.700 -0.276 0.000 2.643 220 S HA 0.242 4.704 4.470 -0.013 0.000 0.270 220 S C -0.235 174.440 174.600 0.126 0.000 1.166 220 S CA -1.045 57.169 58.200 0.025 0.000 0.815 220 S CB 0.563 63.837 63.200 0.124 0.000 1.139 220 S HN 0.795 nan 8.310 nan 0.000 0.472 221 W N 0.622 122.171 121.300 0.415 0.000 2.519 221 W HA 0.079 4.735 4.660 -0.007 0.000 0.266 221 W C 2.033 178.719 176.519 0.278 0.000 1.253 221 W CA 0.704 58.276 57.345 0.379 0.000 1.274 221 W CB 0.052 29.710 29.460 0.331 0.000 1.114 221 W HN 0.805 nan 8.180 nan 0.000 0.596 222 D N 0.531 121.159 120.400 0.380 0.000 2.117 222 D HA -0.176 4.456 4.640 -0.013 0.000 0.198 222 D C 1.335 177.709 176.300 0.123 0.000 0.982 222 D CA 1.380 55.516 54.000 0.226 0.000 0.828 222 D CB -0.051 40.846 40.800 0.162 0.000 0.967 222 D HN 0.050 nan 8.370 nan 0.000 0.464 223 D N -0.295 120.142 120.400 0.063 0.000 2.144 223 D HA -0.085 4.547 4.640 -0.013 0.000 0.200 223 D C 1.099 177.255 176.300 -0.239 0.000 0.978 223 D CA 0.070 54.031 54.000 -0.066 0.000 0.833 223 D CB -0.332 40.444 40.800 -0.040 0.000 0.961 223 D HN 0.185 nan 8.370 nan 0.000 0.470 227 L N 2.421 123.534 121.223 -0.183 0.000 2.027 227 L HA 0.257 4.589 4.340 -0.013 0.000 0.206 227 L C 2.720 179.476 176.870 -0.191 0.000 1.074 227 L CA 2.564 57.304 54.840 -0.167 0.000 0.745 227 L CB -1.374 40.565 42.059 -0.200 0.000 0.898 227 L HN 0.517 nan 8.230 nan 0.000 0.433 228 G N -0.817 107.772 108.800 -0.351 0.000 2.513 228 G HA2 -0.380 3.572 3.960 -0.013 0.000 0.219 228 G HA3 -0.380 3.572 3.960 -0.013 0.000 0.219 228 G C 1.769 176.562 174.900 -0.178 0.000 1.160 228 G CA 1.137 46.023 45.100 -0.358 0.000 0.767 228 G HN 0.371 nan 8.290 nan 0.000 0.571 229 K N 0.397 120.705 120.400 -0.152 0.000 2.020 229 K HA -0.116 4.196 4.320 -0.013 0.000 0.212 229 K C 1.636 178.214 176.600 -0.038 0.000 1.050 229 K CA 0.921 57.164 56.287 -0.074 0.000 0.929 229 K CB -0.202 32.264 32.500 -0.058 0.000 0.714 229 K HN 0.503 nan 8.250 nan 0.000 0.443 233 E N 1.191 121.436 120.200 0.075 0.000 2.152 233 E HA -0.124 4.218 4.350 -0.013 0.000 0.192 233 E C 0.792 177.427 176.600 0.057 0.000 0.983 233 E CA 1.322 57.758 56.400 0.059 0.000 0.818 233 E CB 0.063 29.781 29.700 0.030 0.000 0.758 233 E HN 0.283 nan 8.360 nan 0.000 0.467 234 D N 0.291 120.731 120.400 0.067 0.000 2.117 234 D HA -0.168 4.464 4.640 -0.013 0.000 0.197 234 D C 1.700 178.039 176.300 0.066 0.000 0.987 234 D CA 0.899 54.932 54.000 0.055 0.000 0.829 234 D CB -0.303 40.533 40.800 0.060 0.000 0.961 234 D HN 0.191 nan 8.370 nan 0.000 0.460 235 Y N 1.925 122.232 120.300 0.012 0.000 2.145 235 Y HA -0.177 4.365 4.550 -0.013 0.000 0.286 235 Y C 2.024 177.932 175.900 0.013 0.000 1.145 235 Y CA 1.740 59.848 58.100 0.014 0.000 1.148 235 Y CB -0.109 38.367 38.460 0.026 0.000 0.981 235 Y HN -0.020 nan 8.280 nan 0.000 0.507 236 E N -0.309 119.867 120.200 -0.041 0.000 2.077 236 E HA -0.232 4.110 4.350 -0.013 0.000 0.193 236 E C 2.592 179.104 176.600 -0.148 0.000 0.989 236 E CA 1.426 57.758 56.400 -0.113 0.000 0.800 236 E CB -0.278 29.446 29.700 0.040 0.000 0.746 236 E HN 0.533 nan 8.360 nan 0.000 0.452 237 R N 1.261 121.709 120.500 -0.086 0.000 2.080 237 R HA -0.054 4.278 4.340 -0.013 0.000 0.236 237 R C 2.381 178.613 176.300 -0.113 0.000 1.137 237 R CA 1.796 57.852 56.100 -0.073 0.000 0.943 237 R CB -1.683 28.593 30.300 -0.038 0.000 0.846 237 R HN 0.277 nan 8.270 nan 0.000 0.431 238 A N 1.032 123.765 122.820 -0.146 0.000 1.892 238 A HA -0.231 4.081 4.320 -0.013 0.000 0.218 238 A C 2.223 179.679 177.584 -0.212 0.000 1.188 238 A CA 1.830 53.769 52.037 -0.163 0.000 0.631 238 A CB -0.326 18.574 19.000 -0.167 0.000 0.822 238 A HN 0.586 nan 8.150 nan 0.000 0.447 239 E N -0.165 119.826 120.200 -0.348 0.000 2.051 239 E HA -0.118 4.224 4.350 -0.013 0.000 0.192 239 E C 2.401 178.908 176.600 -0.154 0.000 0.991 239 E CA 1.313 57.537 56.400 -0.293 0.000 0.799 239 E CB -0.913 28.552 29.700 -0.391 0.000 0.748 239 E HN 0.568 nan 8.360 nan 0.000 0.449 240 A N 1.490 124.233 122.820 -0.129 0.000 1.917 240 A HA -0.241 4.071 4.320 -0.013 0.000 0.219 240 A C 1.953 179.500 177.584 -0.062 0.000 1.182 240 A CA 1.820 53.813 52.037 -0.074 0.000 0.633 240 A CB -0.583 18.383 19.000 -0.057 0.000 0.819 240 A HN 0.258 nan 8.150 nan 0.000 0.448 241 E N -0.203 119.955 120.200 -0.070 0.000 2.478 241 E HA 0.049 4.391 4.350 -0.013 0.000 0.198 241 E C 1.197 177.766 176.600 -0.052 0.000 1.046 241 E CA 0.644 57.012 56.400 -0.053 0.000 0.870 241 E CB -0.297 29.373 29.700 -0.052 0.000 0.818 241 E HN 0.671 nan 8.360 nan 0.000 0.527 242 K N 0.000 120.362 120.400 -0.064 0.000 2.780 242 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 242 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 242 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 242 K HN 0.000 nan 8.250 nan 0.000 0.543