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 1kwt_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.117 121.686 120.570 -0.002 0.000 2.151 74 I HA -0.287 3.885 4.170 0.003 0.000 0.243 74 I C 2.262 178.378 176.117 -0.002 0.000 1.080 74 I CA 2.158 63.457 61.300 -0.002 0.000 1.339 74 I CB -0.280 37.719 38.000 -0.002 0.000 1.039 74 I HN 0.449 nan 8.210 nan 0.000 0.409 75 E N 0.305 120.504 120.200 -0.002 0.000 2.153 75 E HA -0.142 4.210 4.350 0.003 0.000 0.194 75 E C 2.196 178.794 176.600 -0.002 0.000 0.988 75 E CA 0.926 57.325 56.400 -0.002 0.000 0.811 75 E CB -0.216 29.483 29.700 -0.002 0.000 0.746 75 E HN 0.282 nan 8.360 nan 0.000 0.466 76 V N 1.082 120.994 119.914 -0.002 0.000 2.379 76 V HA -0.239 3.883 4.120 0.003 0.000 0.245 76 V C 1.954 178.046 176.094 -0.003 0.000 1.044 76 V CA 1.673 63.972 62.300 -0.003 0.000 1.036 76 V CB -0.342 31.479 31.823 -0.003 0.000 0.664 76 V HN 0.209 nan 8.190 nan 0.000 0.453 77 K N -0.354 120.045 120.400 -0.003 0.000 2.097 77 K HA -0.183 4.139 4.320 0.003 0.000 0.206 77 K C 2.105 178.703 176.600 -0.003 0.000 1.049 77 K CA 1.318 57.603 56.287 -0.003 0.000 0.933 77 K CB -0.365 32.133 32.500 -0.003 0.000 0.717 77 K HN 0.233 nan 8.250 nan 0.000 0.442 78 L N 1.126 122.348 121.223 -0.003 0.000 2.027 78 L HA -0.116 4.226 4.340 0.003 0.000 0.206 78 L C 2.252 179.120 176.870 -0.003 0.000 1.074 78 L CA 1.713 56.552 54.840 -0.003 0.000 0.745 78 L CB -0.700 41.357 42.059 -0.003 0.000 0.898 78 L HN 0.122 nan 8.230 nan 0.000 0.433 79 A N -0.649 122.169 122.820 -0.003 0.000 1.902 79 A HA -0.254 4.068 4.320 0.003 0.000 0.217 79 A C 2.112 179.694 177.584 -0.004 0.000 1.181 79 A CA 2.132 54.167 52.037 -0.003 0.000 0.623 79 A CB -0.963 18.035 19.000 -0.003 0.000 0.818 79 A HN 0.679 nan 8.150 nan 0.000 0.443 80 N N -0.810 117.888 118.700 -0.004 0.000 2.166 80 N HA -0.109 4.633 4.740 0.003 0.000 0.186 80 N C 1.834 177.342 175.510 -0.005 0.000 1.019 80 N CA 1.507 54.555 53.050 -0.004 0.000 0.856 80 N CB -0.231 38.254 38.487 -0.004 0.000 0.993 80 N HN 0.471 nan 8.380 nan 0.000 0.426 81 M N 0.732 120.330 119.600 -0.004 0.000 2.254 81 M HA -0.104 4.378 4.480 0.003 0.000 0.265 81 M C 1.634 177.931 176.300 -0.005 0.000 1.066 81 M CA 1.306 56.604 55.300 -0.004 0.000 1.123 81 M CB -0.060 32.538 32.600 -0.004 0.000 1.388 81 M HN 0.134 nan 8.290 nan 0.000 0.425 82 E N 0.462 120.659 120.200 -0.004 0.000 2.153 82 E HA -0.154 4.198 4.350 0.003 0.000 0.194 82 E C 2.073 178.670 176.600 -0.005 0.000 0.988 82 E CA 1.206 57.604 56.400 -0.005 0.000 0.811 82 E CB -0.130 29.567 29.700 -0.004 0.000 0.746 82 E HN 0.507 nan 8.360 nan 0.000 0.466 83 A N 1.533 124.350 122.820 -0.005 0.000 1.898 83 A HA -0.185 4.137 4.320 0.003 0.000 0.216 83 A C 1.995 179.575 177.584 -0.007 0.000 1.181 83 A CA 1.055 53.089 52.037 -0.006 0.000 0.620 83 A CB -0.192 18.805 19.000 -0.006 0.000 0.819 83 A HN 0.056 nan 8.150 nan 0.000 0.442 84 E N 0.052 120.248 120.200 -0.006 0.000 2.077 84 E HA -0.155 4.197 4.350 0.003 0.000 0.193 84 E C 1.982 178.577 176.600 -0.007 0.000 0.989 84 E CA 1.107 57.503 56.400 -0.007 0.000 0.800 84 E CB -0.381 29.315 29.700 -0.006 0.000 0.746 84 E HN 0.730 nan 8.360 nan 0.000 0.452 85 I N 1.382 121.948 120.570 -0.007 0.000 2.226 85 I HA -0.295 3.877 4.170 0.003 0.000 0.245 85 I C 1.946 178.058 176.117 -0.008 0.000 1.100 85 I CA 1.097 62.393 61.300 -0.007 0.000 1.374 85 I CB -0.377 37.620 38.000 -0.006 0.000 1.057 85 I HN 0.119 nan 8.210 nan 0.000 0.413 86 N N -0.130 118.565 118.700 -0.008 0.000 2.120 86 N HA -0.158 4.584 4.740 0.003 0.000 0.188 86 N C 1.682 177.186 175.510 -0.010 0.000 1.024 86 N CA 1.735 54.780 53.050 -0.009 0.000 0.852 86 N CB -0.116 38.367 38.487 -0.008 0.000 1.003 86 N HN 0.289 nan 8.380 nan 0.000 0.424 87 T N 1.339 115.887 114.554 -0.010 0.000 2.708 87 T HA -0.091 4.261 4.350 0.003 0.000 0.266 87 T C 1.848 176.541 174.700 -0.012 0.000 1.037 87 T CA 0.633 62.726 62.100 -0.011 0.000 1.146 87 T CB -0.267 68.594 68.868 -0.011 0.000 0.865 87 T HN 0.075 nan 8.240 nan 0.000 0.435 88 L N 1.152 122.368 121.223 -0.011 0.000 2.083 88 L HA 0.010 4.352 4.340 0.003 0.000 0.209 88 L C 2.170 179.032 176.870 -0.013 0.000 1.083 88 L CA 1.755 56.588 54.840 -0.012 0.000 0.752 88 L CB -0.486 41.567 42.059 -0.011 0.000 0.899 88 L HN 0.122 nan 8.230 nan 0.000 0.433 89 K N -1.295 119.098 120.400 -0.012 0.000 2.097 89 K HA -0.093 4.229 4.320 0.003 0.000 0.206 89 K C 2.075 178.666 176.600 -0.015 0.000 1.049 89 K CA 1.528 57.807 56.287 -0.013 0.000 0.933 89 K CB -0.199 32.295 32.500 -0.010 0.000 0.717 89 K HN 0.263 nan 8.250 nan 0.000 0.442 90 S N 1.099 116.790 115.700 -0.015 0.000 2.383 90 S HA -0.132 4.340 4.470 0.003 0.000 0.227 90 S C 1.861 176.449 174.600 -0.021 0.000 1.026 90 S CA 1.116 59.306 58.200 -0.018 0.000 0.981 90 S CB -0.055 63.134 63.200 -0.018 0.000 0.818 90 S HN 0.284 nan 8.310 nan 0.000 0.472 91 K N 0.814 121.203 120.400 -0.019 0.000 2.097 91 K HA -0.060 4.262 4.320 0.003 0.000 0.206 91 K C 2.081 178.668 176.600 -0.021 0.000 1.049 91 K CA 0.954 57.230 56.287 -0.020 0.000 0.933 91 K CB -0.212 32.278 32.500 -0.017 0.000 0.717 91 K HN 0.221 nan 8.250 nan 0.000 0.442 92 L N 1.519 122.730 121.223 -0.021 0.000 2.109 92 L HA -0.075 4.267 4.340 0.003 0.000 0.207 92 L C 1.969 178.824 176.870 -0.026 0.000 1.086 92 L CA 1.788 56.614 54.840 -0.024 0.000 0.760 92 L CB -0.413 41.633 42.059 -0.023 0.000 0.910 92 L HN 0.164 nan 8.230 nan 0.000 0.437 93 E N -0.437 119.748 120.200 -0.024 0.000 2.150 93 E HA -0.206 4.146 4.350 0.003 0.000 0.193 93 E C 2.204 178.786 176.600 -0.031 0.000 0.985 93 E CA 1.204 57.589 56.400 -0.026 0.000 0.814 93 E CB -0.378 29.308 29.700 -0.023 0.000 0.752 93 E HN 0.550 nan 8.360 nan 0.000 0.466 94 L N -0.097 121.107 121.223 -0.031 0.000 2.056 94 L HA -0.184 4.158 4.340 0.003 0.000 0.207 94 L C 1.950 178.803 176.870 -0.028 0.000 1.078 94 L CA 1.756 56.575 54.840 -0.036 0.000 0.749 94 L CB -0.495 41.543 42.059 -0.035 0.000 0.901 94 L HN 0.225 nan 8.230 nan 0.000 0.433 95 T N 0.045 114.587 114.554 -0.021 0.000 2.720 95 T HA -0.218 4.134 4.350 0.003 0.000 0.268 95 T C 1.513 176.215 174.700 0.004 0.000 1.037 95 T CA 2.118 64.213 62.100 -0.009 0.000 1.144 95 T CB -0.485 68.372 68.868 -0.019 0.000 0.864 95 T HN 0.514 nan 8.240 nan 0.000 0.444 96 N N 0.389 119.078 118.700 -0.017 0.000 2.120 96 N HA -0.055 4.687 4.740 0.003 0.000 0.188 96 N C 2.002 177.500 175.510 -0.020 0.000 1.024 96 N CA 0.872 53.911 53.050 -0.018 0.000 0.852 96 N CB -0.015 38.448 38.487 -0.039 0.000 1.003 96 N HN 0.368 nan 8.380 nan 0.000 0.424 97 K N 0.527 120.904 120.400 -0.039 0.000 2.057 97 K HA -0.093 4.229 4.320 0.003 0.000 0.206 97 K C 1.940 178.514 176.600 -0.043 0.000 1.050 97 K CA 0.728 56.977 56.287 -0.063 0.000 0.935 97 K CB -0.183 32.275 32.500 -0.069 0.000 0.715 97 K HN 0.082 nan 8.250 nan 0.000 0.439 98 L N 1.133 122.347 121.223 -0.015 0.000 2.093 98 L HA -0.182 4.160 4.340 0.003 0.000 0.208 98 L C 2.368 179.276 176.870 0.064 0.000 1.085 98 L CA 1.820 56.677 54.840 0.028 0.000 0.755 98 L CB -0.707 41.365 42.059 0.021 0.000 0.904 98 L HN 0.308 nan 8.230 nan 0.000 0.435 99 H N -0.334 118.708 119.070 -0.046 0.000 2.321 99 H HA -0.130 4.428 4.556 0.003 0.000 0.300 99 H C 1.897 177.123 175.328 -0.169 0.000 1.087 99 H CA 1.615 57.625 56.048 -0.063 0.000 1.319 99 H CB 0.207 29.933 29.762 -0.060 0.000 1.379 99 H HN 0.451 nan 8.280 nan 0.000 0.501 100 A N 0.856 123.422 122.820 -0.423 0.000 1.902 100 A HA -0.188 4.134 4.320 0.003 0.000 0.217 100 A C 2.392 179.614 177.584 -0.603 0.000 1.181 100 A CA 1.411 52.861 52.037 -0.978 0.000 0.623 100 A CB -1.262 17.206 19.000 -0.887 0.000 0.818 100 A HN 0.531 nan 8.150 nan 0.000 0.443 101 F N 2.045 121.759 119.950 -0.394 0.000 2.102 101 F HA -0.214 4.315 4.527 0.003 0.000 0.298 101 F C 2.777 178.460 175.800 -0.195 0.000 1.105 101 F CA 2.135 59.992 58.000 -0.238 0.000 1.239 101 F CB -0.466 38.442 39.000 -0.154 0.000 0.991 101 F HN 0.318 nan 8.300 nan 0.000 0.474 102 S N -0.186 115.424 115.700 -0.150 0.000 2.419 102 S HA -0.181 4.291 4.470 0.003 0.000 0.233 102 S C 1.686 176.145 174.600 -0.235 0.000 1.016 102 S CA 1.232 59.313 58.200 -0.199 0.000 0.974 102 S CB -0.530 62.627 63.200 -0.072 0.000 0.786 102 S HN 0.357 nan 8.310 nan 0.000 0.492 103 M N 1.002 120.440 119.600 -0.271 0.000 2.505 103 M HA 0.304 4.786 4.480 0.003 0.000 0.230 103 M C 1.569 177.876 176.300 0.012 0.000 1.153 103 M CA 0.580 55.821 55.300 -0.097 0.000 0.997 103 M CB -0.710 31.900 32.600 0.017 0.000 1.606 103 M HN 0.678 nan 8.290 nan 0.000 0.481 104 G N 1.084 109.798 108.800 -0.143 0.000 2.176 104 G HA2 -0.246 3.716 3.960 0.003 0.000 0.232 104 G HA3 -0.246 3.716 3.960 0.003 0.000 0.232 104 G C 0.307 175.191 174.900 -0.027 0.000 0.986 104 G CA 0.047 45.096 45.100 -0.084 0.000 0.643 104 G HN 0.461 nan 8.290 nan 0.000 0.522 105 K N 1.157 121.499 120.400 -0.096 0.000 2.436 105 K HA 0.260 4.582 4.320 0.003 0.000 0.282 105 K C 0.277 176.869 176.600 -0.013 0.000 1.044 105 K CA 0.002 56.263 56.287 -0.043 0.000 1.028 105 K CB 0.262 32.586 32.500 -0.294 0.000 0.919 105 K HN 0.016 nan 8.250 nan 0.000 0.474 106 K N 2.215 122.637 120.400 0.035 0.000 2.118 106 K HA 0.145 4.467 4.320 0.003 0.000 0.267 106 K C -0.194 176.432 176.600 0.042 0.000 0.991 106 K CA -0.448 55.864 56.287 0.042 0.000 0.916 106 K CB 1.492 34.021 32.500 0.048 0.000 1.041 106 K HN 0.558 nan 8.250 nan 0.000 0.455 107 S N 0.435 116.166 115.700 0.051 0.000 2.558 107 S HA 0.134 4.606 4.470 0.003 0.000 0.293 107 S C 1.256 175.869 174.600 0.022 0.000 1.292 107 S CA 0.980 59.201 58.200 0.035 0.000 1.063 107 S CB -0.042 63.179 63.200 0.034 0.000 0.831 107 S HN 0.817 nan 8.310 nan 0.000 0.499 108 G N 2.167 110.975 108.800 0.012 0.000 2.186 108 G HA2 -0.250 3.712 3.960 0.003 0.000 0.266 108 G HA3 -0.250 3.712 3.960 0.003 0.000 0.266 108 G C -0.088 174.816 174.900 0.007 0.000 0.982 108 G CA 0.425 45.530 45.100 0.008 0.000 0.670 108 G HN 0.519 nan 8.290 nan 0.000 0.533 109 K N 0.106 120.511 120.400 0.009 0.000 2.267 109 K HA 0.486 4.808 4.320 0.003 0.000 0.246 109 K C 0.503 177.082 176.600 -0.035 0.000 0.954 109 K CA -0.892 55.397 56.287 0.003 0.000 0.824 109 K CB 1.519 34.041 32.500 0.037 0.000 1.167 109 K HN 0.236 nan 8.250 nan 0.000 0.431 110 K N 0.656 120.982 120.400 -0.123 0.000 2.380 110 K HA 0.097 4.419 4.320 0.003 0.000 0.267 110 K C -0.120 176.301 176.600 -0.298 0.000 0.990 110 K CA -0.130 56.002 56.287 -0.259 0.000 0.946 110 K CB 0.230 32.424 32.500 -0.510 0.000 0.937 110 K HN 0.326 nan 8.250 nan 0.000 0.491 111 F N 3.420 123.164 119.950 -0.344 0.000 2.391 111 F HA 0.325 4.854 4.527 0.004 0.000 0.359 111 F C -1.181 174.488 175.800 -0.218 0.000 1.122 111 F CA -1.343 56.551 58.000 -0.177 0.000 1.120 111 F CB 0.045 39.059 39.000 0.023 0.000 1.142 111 F HN 0.227 nan 8.300 nan 0.000 0.483 112 F N 5.920 125.859 119.950 -0.019 0.000 2.436 112 F HA 0.659 5.188 4.527 0.003 0.000 0.340 112 F C -0.183 175.407 175.800 -0.349 0.000 1.113 112 F CA -0.972 56.922 58.000 -0.177 0.000 1.022 112 F CB 1.630 40.595 39.000 -0.059 0.000 1.128 112 F HN 0.343 nan 8.300 nan 0.000 0.466 113 V N 2.225 122.045 119.914 -0.157 0.000 3.087 113 V HA 0.808 4.930 4.120 0.003 0.000 0.306 113 V C -1.190 174.847 176.094 -0.095 0.000 1.187 113 V CA -0.136 62.048 62.300 -0.193 0.000 0.999 113 V CB 2.491 34.069 31.823 -0.409 0.000 1.049 113 V HN 0.847 nan 8.190 nan 0.000 0.431 114 T N 2.673 117.144 114.554 -0.138 0.000 2.900 114 T HA 0.430 4.782 4.350 0.003 0.000 0.303 114 T C -0.079 174.459 174.700 -0.270 0.000 1.142 114 T CA 0.010 61.990 62.100 -0.201 0.000 1.007 114 T CB 1.516 70.209 68.868 -0.292 0.000 1.156 114 T HN 1.008 nan 8.240 nan 0.000 0.490 115 N N 1.762 120.355 118.700 -0.179 0.000 2.230 115 N HA 0.082 4.824 4.740 0.003 0.000 0.202 115 N C 0.349 175.841 175.510 -0.030 0.000 1.119 115 N CA 0.020 53.022 53.050 -0.081 0.000 0.851 115 N CB -0.387 38.103 38.487 0.004 0.000 0.990 115 N HN 0.803 nan 8.380 nan 0.000 0.497 116 H N -1.120 117.969 119.070 0.032 0.000 3.080 116 H HA -0.169 4.389 4.556 0.003 0.000 0.254 116 H C -0.597 174.745 175.328 0.024 0.000 1.179 116 H CA 1.178 57.241 56.048 0.025 0.000 1.144 116 H CB -1.670 28.104 29.762 0.020 0.000 1.261 116 H HN 0.633 nan 8.280 nan 0.000 0.333 117 E N 1.039 121.288 120.200 0.082 0.000 2.249 117 E HA 0.381 4.733 4.350 0.003 0.000 0.280 117 E C -0.029 176.610 176.600 0.065 0.000 1.016 117 E CA -0.594 55.847 56.400 0.068 0.000 0.830 117 E CB 0.925 30.656 29.700 0.051 0.000 1.081 117 E HN 0.229 nan 8.360 nan 0.000 0.395 118 R N 4.489 125.021 120.500 0.054 0.000 2.346 118 R HA 0.498 4.840 4.340 0.003 0.000 0.311 118 R C -0.127 176.214 176.300 0.067 0.000 0.983 118 R CA -0.246 55.884 56.100 0.050 0.000 0.880 118 R CB 1.210 31.502 30.300 -0.013 0.000 1.100 118 R HN 0.562 nan 8.270 nan 0.000 0.453 119 M N 0.167 119.849 119.600 0.137 0.000 2.773 119 M HA 0.559 5.041 4.480 0.003 0.000 0.270 119 M C -2.970 173.499 176.300 0.282 0.000 1.238 119 M CA -2.582 52.806 55.300 0.146 0.000 0.832 119 M CB 2.247 34.904 32.600 0.096 0.000 1.672 119 M HN 0.142 nan 8.290 nan 0.000 0.480 120 P HA 0.125 nan 4.420 nan 0.000 0.270 120 P C -0.078 177.257 177.300 0.058 0.000 1.223 120 P CA -0.251 62.986 63.100 0.228 0.000 0.785 120 P CB 0.315 32.085 31.700 0.116 0.000 0.923 121 F N 2.146 121.813 119.950 -0.473 0.000 2.126 121 F HA -0.252 4.277 4.527 0.002 0.000 0.299 121 F C 2.250 177.845 175.800 -0.343 0.000 1.096 121 F CA 2.504 60.002 58.000 -0.836 0.000 1.255 121 F CB -0.959 37.401 39.000 -1.066 0.000 0.997 121 F HN 0.301 nan 8.300 nan 0.000 0.479 122 S N -0.218 115.353 115.700 -0.216 0.000 2.383 122 S HA -0.264 4.208 4.470 0.003 0.000 0.229 122 S C 1.999 176.460 174.600 -0.232 0.000 1.030 122 S CA 1.495 59.558 58.200 -0.228 0.000 1.002 122 S CB -0.740 62.412 63.200 -0.080 0.000 0.829 122 S HN 0.513 nan 8.310 nan 0.000 0.467 123 K N 0.650 120.958 120.400 -0.154 0.000 2.103 123 K HA 0.080 4.402 4.320 0.003 0.000 0.204 123 K C 2.139 178.655 176.600 -0.140 0.000 1.052 123 K CA 1.147 57.370 56.287 -0.106 0.000 0.945 123 K CB -0.422 32.058 32.500 -0.034 0.000 0.722 123 K HN 0.287 nan 8.250 nan 0.000 0.443 124 V N 2.032 121.829 119.914 -0.195 0.000 2.343 124 V HA -0.251 3.871 4.120 0.003 0.000 0.247 124 V C 2.066 177.990 176.094 -0.283 0.000 1.051 124 V CA 1.690 63.879 62.300 -0.185 0.000 1.036 124 V CB -0.384 31.354 31.823 -0.143 0.000 0.654 124 V HN 0.282 nan 8.190 nan 0.000 0.451 125 K N 0.270 120.380 120.400 -0.483 0.000 2.057 125 K HA -0.138 4.183 4.320 0.003 0.000 0.207 125 K C 2.318 178.782 176.600 -0.227 0.000 1.049 125 K CA 1.517 57.557 56.287 -0.411 0.000 0.931 125 K CB -0.408 31.782 32.500 -0.516 0.000 0.714 125 K HN 0.481 nan 8.250 nan 0.000 0.440 126 A N 1.658 124.366 122.820 -0.187 0.000 1.898 126 A HA -0.133 4.189 4.320 0.003 0.000 0.216 126 A C 2.120 179.655 177.584 -0.080 0.000 1.181 126 A CA 1.019 52.990 52.037 -0.111 0.000 0.620 126 A CB -0.568 18.379 19.000 -0.087 0.000 0.819 126 A HN 0.290 nan 8.150 nan 0.000 0.442 127 L N -0.396 120.779 121.223 -0.080 0.000 1.976 127 L HA -0.238 4.104 4.340 0.003 0.000 0.209 127 L C 2.585 179.435 176.870 -0.034 0.000 1.071 127 L CA 2.210 57.024 54.840 -0.043 0.000 0.746 127 L CB -0.495 41.545 42.059 -0.032 0.000 0.890 127 L HN 0.488 nan 8.230 nan 0.000 0.432 128 c N -0.850 117.708 118.600 -0.070 0.000 2.413 128 c HA -0.175 4.397 4.570 0.003 0.000 0.276 128 c C 3.269 177.321 174.090 -0.065 0.000 1.248 128 c CA 1.239 57.518 56.329 -0.083 0.000 1.742 128 c CB -1.050 41.363 42.510 -0.162 0.000 2.017 128 c HN 0.730 nan 8.230 nan 0.000 0.481 129 S N 0.283 115.938 115.700 -0.076 0.000 2.383 129 S HA -0.241 4.231 4.470 0.003 0.000 0.229 129 S C 1.922 176.516 174.600 -0.010 0.000 1.030 129 S CA 1.964 60.133 58.200 -0.051 0.000 1.002 129 S CB -0.444 62.718 63.200 -0.064 0.000 0.829 129 S HN 0.763 nan 8.310 nan 0.000 0.467 130 E N -0.069 120.127 120.200 -0.005 0.000 2.268 130 E HA -0.028 4.324 4.350 0.003 0.000 0.195 130 E C 1.371 177.998 176.600 0.046 0.000 0.995 130 E CA 0.768 57.175 56.400 0.013 0.000 0.836 130 E CB -0.059 29.643 29.700 0.004 0.000 0.763 130 E HN 0.568 nan 8.360 nan 0.000 0.491 131 L N 0.184 121.459 121.223 0.086 0.000 2.628 131 L HA 0.211 4.553 4.340 0.003 0.000 0.229 131 L C 0.221 177.246 176.870 0.258 0.000 1.137 131 L CA -0.236 54.707 54.840 0.172 0.000 0.909 131 L CB 0.243 42.473 42.059 0.285 0.000 1.137 131 L HN 0.046 nan 8.230 nan 0.000 0.470 132 R N -0.268 120.323 120.500 0.150 0.000 3.776 132 R HA -0.127 4.214 4.340 0.003 0.000 0.312 132 R C 0.261 176.651 176.300 0.150 0.000 1.181 132 R CA 0.752 56.935 56.100 0.138 0.000 0.836 132 R CB -2.499 27.888 30.300 0.145 0.000 1.324 132 R HN 0.504 nan 8.270 nan 0.000 0.501 133 G N -0.932 107.865 108.800 -0.006 0.000 3.209 133 G HA2 0.766 4.728 3.960 0.003 0.000 0.236 133 G HA3 0.766 4.728 3.960 0.003 0.000 0.236 133 G C -0.243 174.460 174.900 -0.328 0.000 1.329 133 G CA 0.389 45.206 45.100 -0.472 0.000 1.015 133 G HN 0.233 nan 8.290 nan 0.000 0.571 134 T N -3.546 110.771 114.554 -0.395 0.000 2.841 134 T HA 0.568 4.920 4.350 0.003 0.000 0.296 134 T C -0.558 174.025 174.700 -0.195 0.000 1.166 134 T CA -0.617 61.352 62.100 -0.218 0.000 1.007 134 T CB 1.295 70.080 68.868 -0.139 0.000 1.253 134 T HN 0.567 nan 8.240 nan 0.000 0.511 135 V N 1.847 121.695 119.914 -0.111 0.000 2.585 135 V HA 0.460 4.582 4.120 0.003 0.000 0.296 135 V C 1.414 177.513 176.094 0.009 0.000 1.035 135 V CA -0.247 62.027 62.300 -0.044 0.000 1.084 135 V CB -0.024 31.809 31.823 0.016 0.000 0.953 135 V HN 1.268 nan 8.190 nan 0.000 0.483 136 A N 6.737 129.577 122.820 0.034 0.000 2.567 136 A HA 0.361 4.683 4.320 0.003 0.000 0.240 136 A C -0.191 177.429 177.584 0.060 0.000 1.053 136 A CA 0.447 52.546 52.037 0.103 0.000 0.755 136 A CB -0.353 18.680 19.000 0.054 0.000 0.978 136 A HN 0.748 nan 8.150 nan 0.000 0.507 137 I N 4.288 124.926 120.570 0.113 0.000 2.478 137 I HA 0.287 4.459 4.170 0.003 0.000 0.287 137 I C -2.569 173.596 176.117 0.081 0.000 1.042 137 I CA -2.074 59.262 61.300 0.060 0.000 1.067 137 I CB 2.740 40.749 38.000 0.016 0.000 1.233 137 I HN 0.370 nan 8.210 nan 0.000 0.431 138 P HA 0.282 nan 4.420 nan 0.000 0.286 138 P C 0.056 177.443 177.300 0.144 0.000 1.321 138 P CA -0.558 62.603 63.100 0.101 0.000 0.790 138 P CB 0.699 32.545 31.700 0.244 0.000 0.897 139 R N 2.267 122.772 120.500 0.010 0.000 2.246 139 R HA 0.142 4.484 4.340 0.003 0.000 0.199 139 R C 0.439 176.658 176.300 -0.134 0.000 0.984 139 R CA 0.616 56.717 56.100 0.003 0.000 1.015 139 R CB -0.494 29.785 30.300 -0.035 0.000 0.930 139 R HN 0.638 nan 8.270 nan 0.000 0.475 140 N N -2.919 115.499 118.700 -0.469 0.000 3.106 140 N HA 0.234 4.976 4.740 0.003 0.000 0.253 140 N C 0.105 174.959 175.510 -1.094 0.000 1.506 140 N CA -0.081 52.491 53.050 -0.796 0.000 0.876 140 N CB 0.153 38.473 38.487 -0.278 0.000 1.452 140 N HN -0.215 nan 8.380 nan 0.000 0.542 141 A N -0.399 121.979 122.820 -0.738 0.000 1.933 141 A HA -0.125 4.197 4.320 0.003 0.000 0.218 141 A C 1.490 178.966 177.584 -0.180 0.000 1.175 141 A CA 1.741 53.583 52.037 -0.325 0.000 0.628 141 A CB -0.918 18.061 19.000 -0.036 0.000 0.814 141 A HN 0.731 nan 8.150 nan 0.000 0.444 142 E N 0.299 120.411 120.200 -0.147 0.000 2.047 142 E HA -0.138 4.214 4.350 0.003 0.000 0.191 142 E C 1.917 178.489 176.600 -0.046 0.000 0.987 142 E CA 1.540 57.901 56.400 -0.064 0.000 0.799 142 E CB -0.319 29.361 29.700 -0.033 0.000 0.752 142 E HN 0.760 nan 8.360 nan 0.000 0.449 143 E N 0.156 120.316 120.200 -0.066 0.000 2.150 143 E HA -0.157 4.195 4.350 0.003 0.000 0.193 143 E C 1.832 178.348 176.600 -0.140 0.000 0.985 143 E CA 0.860 57.259 56.400 -0.001 0.000 0.814 143 E CB -0.140 29.607 29.700 0.079 0.000 0.752 143 E HN 0.155 nan 8.360 nan 0.000 0.466 144 N N 1.343 119.964 118.700 -0.133 0.000 2.166 144 N HA -0.197 4.545 4.740 0.003 0.000 0.186 144 N C 1.680 177.160 175.510 -0.050 0.000 1.019 144 N CA 1.260 54.292 53.050 -0.031 0.000 0.856 144 N CB 0.079 38.633 38.487 0.112 0.000 0.993 144 N HN -0.016 nan 8.380 nan 0.000 0.426 145 K N -0.304 120.067 120.400 -0.049 0.000 2.062 145 K HA 0.007 4.329 4.320 0.003 0.000 0.205 145 K C 1.883 178.450 176.600 -0.056 0.000 1.051 145 K CA 1.037 57.304 56.287 -0.032 0.000 0.941 145 K CB -0.215 32.277 32.500 -0.014 0.000 0.719 145 K HN 0.210 nan 8.250 nan 0.000 0.440 146 A N 1.483 124.264 122.820 -0.066 0.000 1.908 146 A HA -0.159 4.163 4.320 0.003 0.000 0.218 146 A C 2.066 179.533 177.584 -0.195 0.000 1.181 146 A CA 1.541 53.554 52.037 -0.041 0.000 0.627 146 A CB -0.590 18.479 19.000 0.116 0.000 0.818 146 A HN 0.351 nan 8.150 nan 0.000 0.445 147 I N -0.829 119.468 120.570 -0.455 0.000 2.252 147 I HA -0.278 3.894 4.170 0.003 0.000 0.245 147 I C 2.800 178.787 176.117 -0.217 0.000 1.102 147 I CA 1.661 62.649 61.300 -0.521 0.000 1.385 147 I CB -0.406 37.225 38.000 -0.615 0.000 1.064 147 I HN 0.542 nan 8.210 nan 0.000 0.414 148 Q N 1.490 121.209 119.800 -0.134 0.000 2.096 148 Q HA -0.265 4.077 4.340 0.003 0.000 0.204 148 Q C 1.965 177.947 176.000 -0.031 0.000 0.982 148 Q CA 2.264 58.033 55.803 -0.057 0.000 0.850 148 Q CB -0.036 28.690 28.738 -0.021 0.000 0.901 148 Q HN 0.679 nan 8.270 nan 0.000 0.422 149 E N -0.939 119.245 120.200 -0.026 0.000 2.285 149 E HA -0.084 4.268 4.350 0.003 0.000 0.194 149 E C 1.878 178.492 176.600 0.025 0.000 0.997 149 E CA 0.966 57.369 56.400 0.005 0.000 0.845 149 E CB 0.029 29.736 29.700 0.012 0.000 0.782 149 E HN 0.173 nan 8.360 nan 0.000 0.491 150 V N 1.572 121.491 119.914 0.008 0.000 2.407 150 V HA -0.128 3.994 4.120 0.003 0.000 0.245 150 V C 2.477 178.594 176.094 0.040 0.000 1.041 150 V CA 1.681 63.999 62.300 0.030 0.000 1.040 150 V CB -0.258 31.574 31.823 0.015 0.000 0.671 150 V HN 0.445 nan 8.190 nan 0.000 0.455 151 A N -1.403 121.420 122.820 0.004 0.000 1.873 151 A HA -0.142 4.180 4.320 0.003 0.000 0.215 151 A C 1.854 179.495 177.584 0.095 0.000 1.186 151 A CA 1.900 53.953 52.037 0.028 0.000 0.616 151 A CB -0.148 18.842 19.000 -0.017 0.000 0.823 151 A HN 0.423 nan 8.150 nan 0.000 0.442 152 K N -2.213 118.222 120.400 0.060 0.000 4.998 152 K HA -0.177 4.145 4.320 0.003 0.000 0.444 152 K C 0.810 177.431 176.600 0.035 0.000 0.393 152 K CA 2.299 58.618 56.287 0.052 0.000 1.908 152 K CB -2.612 29.931 32.500 0.072 0.000 0.757 152 K HN 0.796 nan 8.250 nan 0.000 0.588 153 T N -1.135 113.447 114.554 0.046 0.000 2.804 153 T HA 0.546 4.898 4.350 0.003 0.000 0.272 153 T C 0.233 174.944 174.700 0.019 0.000 0.986 153 T CA -0.065 62.054 62.100 0.032 0.000 0.999 153 T CB 1.821 70.713 68.868 0.040 0.000 1.307 153 T HN 0.288 nan 8.240 nan 0.000 0.586 154 S N -0.025 115.690 115.700 0.025 0.000 2.537 154 S HA 0.533 5.005 4.470 0.003 0.000 0.286 154 S C -0.057 174.533 174.600 -0.017 0.000 1.299 154 S CA -0.606 57.594 58.200 0.001 0.000 1.067 154 S CB -0.492 62.753 63.200 0.075 0.000 0.864 154 S HN 1.327 nan 8.310 nan 0.000 0.494 155 A N 3.131 125.880 122.820 -0.118 0.000 2.515 155 A HA 0.711 5.033 4.320 0.003 0.000 0.298 155 A C -0.599 176.883 177.584 -0.169 0.000 1.059 155 A CA -0.954 51.023 52.037 -0.100 0.000 0.698 155 A CB 0.735 19.711 19.000 -0.040 0.000 1.289 155 A HN 0.759 nan 8.150 nan 0.000 0.404 156 F N 0.971 120.928 119.950 0.012 0.000 2.506 156 F HA 0.392 4.921 4.527 0.003 0.000 0.351 156 F C 0.572 176.346 175.800 -0.042 0.000 1.136 156 F CA 0.553 58.555 58.000 0.003 0.000 1.298 156 F CB 0.642 39.797 39.000 0.257 0.000 1.145 156 F HN 0.344 nan 8.300 nan 0.000 0.593 157 L N 1.268 122.553 121.223 0.103 0.000 2.322 157 L HA 0.476 4.818 4.340 0.003 0.000 0.269 157 L C 0.765 177.706 176.870 0.117 0.000 1.012 157 L CA -0.974 53.837 54.840 -0.048 0.000 0.815 157 L CB 1.621 43.437 42.059 -0.405 0.000 1.295 157 L HN 0.713 nan 8.230 nan 0.000 0.438 158 G N 2.620 111.504 108.800 0.139 0.000 3.401 158 G HA2 0.451 4.413 3.960 0.003 0.000 0.251 158 G HA3 0.451 4.413 3.960 0.003 0.000 0.251 158 G C -0.221 174.812 174.900 0.223 0.000 0.960 158 G CA 0.104 45.357 45.100 0.255 0.000 1.900 158 G HN 0.327 nan 8.290 nan 0.000 0.645 159 I N 0.723 121.349 120.570 0.093 0.000 2.656 159 I HA 0.517 4.689 4.170 0.003 0.000 0.292 159 I C -0.300 175.844 176.117 0.044 0.000 1.144 159 I CA -0.729 60.618 61.300 0.078 0.000 1.038 159 I CB 2.883 40.877 38.000 -0.010 0.000 1.244 159 I HN 0.234 nan 8.210 nan 0.000 0.420 160 T N -0.085 114.534 114.554 0.109 0.000 2.853 160 T HA 0.361 4.713 4.350 0.003 0.000 0.311 160 T C -1.109 173.515 174.700 -0.126 0.000 1.307 160 T CA -0.764 61.354 62.100 0.030 0.000 1.019 160 T CB 2.079 70.885 68.868 -0.104 0.000 1.264 160 T HN 0.656 nan 8.240 nan 0.000 0.497 161 D N 0.008 120.154 120.400 -0.425 0.000 2.892 161 D HA 0.188 4.830 4.640 0.003 0.000 0.291 161 D C 0.603 176.703 176.300 -0.333 0.000 1.341 161 D CA -0.460 53.144 54.000 -0.660 0.000 0.844 161 D CB 0.282 40.208 40.800 -1.458 0.000 1.093 161 D HN 0.763 nan 8.370 nan 0.000 0.480 162 E N -0.226 119.861 120.200 -0.189 0.000 2.204 162 E HA -0.097 4.255 4.350 0.003 0.000 0.195 162 E C 1.735 178.280 176.600 -0.092 0.000 0.990 162 E CA 0.771 57.105 56.400 -0.109 0.000 0.821 162 E CB 0.450 30.117 29.700 -0.055 0.000 0.750 162 E HN 0.177 nan 8.360 nan 0.000 0.477 163 V N 0.121 119.977 119.914 -0.097 0.000 2.283 163 V HA -0.065 4.057 4.120 0.003 0.000 0.239 163 V C 1.011 177.056 176.094 -0.082 0.000 1.035 163 V CA 1.218 63.475 62.300 -0.071 0.000 1.018 163 V CB 0.211 32.001 31.823 -0.055 0.000 0.658 163 V HN 0.091 nan 8.190 nan 0.000 0.459 164 T N 0.523 115.011 114.554 -0.110 0.000 2.847 164 T HA 0.349 4.701 4.350 0.003 0.000 0.291 164 T C -0.622 173.982 174.700 -0.160 0.000 0.998 164 T CA -0.306 61.731 62.100 -0.105 0.000 0.967 164 T CB 1.729 70.551 68.868 -0.077 0.000 0.954 164 T HN 0.344 nan 8.240 nan 0.000 0.441 165 E N 1.874 121.989 120.200 -0.143 0.000 2.529 165 E HA 0.315 4.667 4.350 0.003 0.000 0.259 165 E C 1.396 177.894 176.600 -0.170 0.000 0.966 165 E CA 1.677 57.974 56.400 -0.171 0.000 0.937 165 E CB -0.286 29.349 29.700 -0.108 0.000 0.923 165 E HN 0.904 nan 8.360 nan 0.000 0.468 166 G N 4.077 112.730 108.800 -0.245 0.000 2.241 166 G HA2 -0.257 3.705 3.960 0.003 0.000 0.244 166 G HA3 -0.257 3.705 3.960 0.003 0.000 0.244 166 G C -0.084 174.763 174.900 -0.087 0.000 0.998 166 G CA 0.254 45.288 45.100 -0.110 0.000 0.621 166 G HN 0.521 nan 8.290 nan 0.000 0.519 167 Q N 0.573 120.246 119.800 -0.211 0.000 2.509 167 Q HA 0.541 4.883 4.340 0.003 0.000 0.230 167 Q C -0.483 175.383 176.000 -0.222 0.000 1.089 167 Q CA -0.298 55.438 55.803 -0.113 0.000 0.901 167 Q CB 0.171 28.857 28.738 -0.085 0.000 1.208 167 Q HN 0.361 nan 8.270 nan 0.000 0.529 168 F N 2.511 122.481 119.950 0.032 0.000 2.412 168 F HA 0.329 4.857 4.527 0.003 0.000 0.348 168 F C 0.668 176.413 175.800 -0.092 0.000 1.102 168 F CA 0.100 58.111 58.000 0.018 0.000 1.196 168 F CB 0.695 39.779 39.000 0.139 0.000 1.144 168 F HN 0.205 nan 8.300 nan 0.000 0.541 169 M N 3.392 122.991 119.600 -0.002 0.000 2.518 169 M HA 0.316 4.798 4.480 0.003 0.000 0.300 169 M C -0.976 175.273 176.300 -0.086 0.000 1.175 169 M CA -1.059 54.178 55.300 -0.105 0.000 0.890 169 M CB 1.785 34.366 32.600 -0.032 0.000 1.710 169 M HN 0.450 nan 8.290 nan 0.000 0.453 170 Y N 0.300 120.670 120.300 0.117 0.000 2.411 170 Y HA 0.124 4.676 4.550 0.003 0.000 0.333 170 Y C 1.741 177.693 175.900 0.087 0.000 1.186 170 Y CA -0.587 57.573 58.100 0.100 0.000 1.381 170 Y CB 0.515 39.027 38.460 0.088 0.000 1.273 170 Y HN 0.556 nan 8.280 nan 0.000 0.546 171 V N -1.157 118.912 119.914 0.259 0.000 2.867 171 V HA -0.202 3.920 4.120 0.003 0.000 0.260 171 V C 1.235 177.409 176.094 0.134 0.000 1.099 171 V CA 1.971 64.381 62.300 0.182 0.000 1.122 171 V CB -1.300 30.642 31.823 0.197 0.000 0.708 171 V HN 0.964 nan 8.190 nan 0.000 0.490 172 T N -2.475 112.171 114.554 0.152 0.000 3.086 172 T HA 0.567 4.919 4.350 0.003 0.000 0.250 172 T C 0.939 175.706 174.700 0.112 0.000 1.074 172 T CA 0.406 62.562 62.100 0.094 0.000 0.988 172 T CB -0.060 68.836 68.868 0.047 0.000 0.988 172 T HN 1.793 nan 8.240 nan 0.000 0.530 173 G N -0.591 108.309 108.800 0.167 0.000 2.674 173 G HA2 0.467 4.429 3.960 0.003 0.000 0.686 173 G HA3 0.467 4.429 3.960 0.003 0.000 0.686 173 G C -0.044 174.996 174.900 0.234 0.000 1.195 173 G CA -0.537 44.655 45.100 0.153 0.000 0.776 173 G HN 1.795 nan 8.290 nan 0.000 0.654 174 G N 0.197 109.104 108.800 0.177 0.000 2.675 174 G HA2 0.329 4.291 3.960 0.003 0.000 0.686 174 G HA3 0.329 4.291 3.960 0.003 0.000 0.686 174 G C -0.197 174.775 174.900 0.120 0.000 1.215 174 G CA 0.038 45.259 45.100 0.201 0.000 0.777 174 G HN 1.168 nan 8.290 nan 0.000 0.638 175 R N -0.165 120.384 120.500 0.081 0.000 2.490 175 R HA 0.433 4.775 4.340 0.003 0.000 0.280 175 R C 0.720 176.965 176.300 -0.092 0.000 1.077 175 R CA -0.812 55.282 56.100 -0.010 0.000 1.065 175 R CB 0.965 31.290 30.300 0.042 0.000 1.003 175 R HN 0.647 nan 8.270 nan 0.000 0.470 176 L N 3.044 124.127 121.223 -0.232 0.000 2.584 176 L HA -0.068 4.274 4.340 0.003 0.000 0.272 176 L C 1.002 177.922 176.870 0.084 0.000 1.195 176 L CA 1.016 55.703 54.840 -0.254 0.000 0.920 176 L CB 0.667 42.709 42.059 -0.027 0.000 1.173 176 L HN 0.856 nan 8.230 nan 0.000 0.489 177 T N 2.650 117.372 114.554 0.280 0.000 3.523 177 T HA 0.075 4.427 4.350 0.003 0.000 0.216 177 T C 0.484 175.316 174.700 0.221 0.000 0.922 177 T CA 0.244 62.497 62.100 0.254 0.000 1.558 177 T CB -0.730 68.314 68.868 0.294 0.000 1.424 177 T HN 0.420 nan 8.240 nan 0.000 0.452 178 Y N 3.500 123.898 120.300 0.163 0.000 2.497 178 Y HA 0.439 4.990 4.550 0.003 0.000 0.334 178 Y C 0.064 175.931 175.900 -0.055 0.000 1.199 178 Y CA -0.283 57.846 58.100 0.048 0.000 1.425 178 Y CB 0.465 38.964 38.460 0.065 0.000 1.291 178 Y HN 0.699 nan 8.280 nan 0.000 0.562 179 S N 3.349 118.320 115.700 -1.215 0.000 2.607 179 S HA 0.435 4.907 4.470 0.003 0.000 0.273 179 S C -1.186 172.171 174.600 -2.073 0.000 1.148 179 S CA -1.017 56.177 58.200 -1.676 0.000 0.833 179 S CB 1.806 64.465 63.200 -0.902 0.000 1.130 179 S HN 0.723 nan 8.310 nan 0.000 0.470 180 N N -0.067 117.105 118.700 -2.547 0.000 2.622 180 N HA 0.303 5.045 4.740 0.003 0.000 0.293 180 N C -1.707 173.150 175.510 -1.088 0.000 1.788 180 N CA -0.470 51.637 53.050 -1.571 0.000 0.860 180 N CB 0.158 37.834 38.487 -1.352 0.000 1.388 180 N HN 0.717 nan 8.380 nan 0.000 0.496 181 W N 1.713 122.640 121.300 -0.621 0.000 2.231 181 W HA 0.128 4.789 4.660 0.002 0.000 0.341 181 W C 1.214 177.627 176.519 -0.176 0.000 1.298 181 W CA -0.354 56.831 57.345 -0.266 0.000 1.266 181 W CB 0.579 29.919 29.460 -0.201 0.000 1.172 181 W HN 0.031 nan 8.180 nan 0.000 0.568 182 K N 3.021 123.557 120.400 0.227 0.000 2.168 182 K HA 0.132 4.454 4.320 0.003 0.000 0.258 182 K C 0.121 176.772 176.600 0.084 0.000 1.010 182 K CA -0.618 55.734 56.287 0.109 0.000 0.929 182 K CB 0.470 33.036 32.500 0.111 0.000 0.998 182 K HN 0.322 nan 8.250 nan 0.000 0.479 183 K N 2.517 122.940 120.400 0.037 0.000 2.524 183 K HA -0.097 4.225 4.320 0.003 0.000 0.279 183 K C -0.509 176.097 176.600 0.010 0.000 0.993 183 K CA 0.671 56.967 56.287 0.015 0.000 1.030 183 K CB 0.137 32.640 32.500 0.005 0.000 0.891 183 K HN 0.728 nan 8.250 nan 0.000 0.488 184 D N 0.591 120.983 120.400 -0.013 0.000 3.077 184 D HA -0.137 4.505 4.640 0.003 0.000 0.212 184 D C -0.483 175.789 176.300 -0.046 0.000 1.125 184 D CA 1.375 55.360 54.000 -0.025 0.000 0.970 184 D CB -0.588 40.210 40.800 -0.003 0.000 1.110 184 D HN 0.534 nan 8.370 nan 0.000 0.419 185 E N -0.006 120.155 120.200 -0.065 0.000 2.277 185 E HA 0.469 4.821 4.350 0.003 0.000 0.266 185 E C -2.333 173.980 176.600 -0.478 0.000 0.901 185 E CA -1.622 54.691 56.400 -0.145 0.000 0.782 185 E CB 2.068 31.800 29.700 0.053 0.000 1.228 185 E HN 0.012 nan 8.360 nan 0.000 0.424 186 P HA 0.150 nan 4.420 nan 0.000 0.279 186 P C -0.087 177.064 177.300 -0.248 0.000 1.239 186 P CA -0.258 62.481 63.100 -0.602 0.000 0.789 186 P CB 0.778 31.949 31.700 -0.882 0.000 0.933 187 N N 0.569 119.214 118.700 -0.091 0.000 2.171 187 N HA -0.019 4.723 4.740 0.003 0.000 0.212 187 N C 0.258 175.776 175.510 0.013 0.000 1.184 187 N CA -0.142 52.892 53.050 -0.027 0.000 0.888 187 N CB -0.758 37.748 38.487 0.032 0.000 1.038 187 N HN 0.298 nan 8.380 nan 0.000 0.517 188 D N 0.771 121.193 120.400 0.036 0.000 2.702 188 D HA -0.299 4.343 4.640 0.003 0.000 0.233 188 D C -0.354 175.984 176.300 0.065 0.000 1.164 188 D CA 0.630 54.660 54.000 0.051 0.000 0.638 188 D CB -1.550 39.255 40.800 0.007 0.000 1.041 188 D HN 0.514 nan 8.370 nan 0.000 0.422 189 H N -0.263 118.810 119.070 0.005 0.000 2.998 189 H HA 0.327 4.885 4.556 0.003 0.000 0.353 189 H C 1.695 177.030 175.328 0.012 0.000 1.099 189 H CA 2.029 58.081 56.048 0.006 0.000 1.393 189 H CB 0.212 29.980 29.762 0.011 0.000 1.343 189 H HN 0.508 nan 8.280 nan 0.000 0.609 190 G N 2.425 111.123 108.800 -0.170 0.000 2.634 190 G HA2 -0.397 3.565 3.960 0.003 0.000 0.309 190 G HA3 -0.397 3.565 3.960 0.003 0.000 0.309 190 G C 1.228 176.138 174.900 0.015 0.000 1.265 190 G CA 1.851 46.967 45.100 0.027 0.000 0.998 190 G HN 0.998 nan 8.290 nan 0.000 0.551 191 S N 0.597 116.330 115.700 0.056 0.000 2.547 191 S HA 0.428 4.900 4.470 0.003 0.000 0.235 191 S C 1.415 176.034 174.600 0.031 0.000 0.980 191 S CA 1.167 59.386 58.200 0.032 0.000 0.941 191 S CB -0.237 62.986 63.200 0.039 0.000 0.763 191 S HN 2.713 nan 8.310 nan 0.000 0.532 192 G N -0.096 108.734 108.800 0.049 0.000 2.453 192 G HA2 0.233 4.195 3.960 0.003 0.000 0.665 192 G HA3 0.233 4.195 3.960 0.003 0.000 0.665 192 G C -1.641 173.300 174.900 0.068 0.000 1.411 192 G CA -1.079 44.046 45.100 0.042 0.000 0.889 192 G HN 0.216 nan 8.290 nan 0.000 0.651 193 E N 0.633 120.876 120.200 0.071 0.000 2.316 193 E HA 0.405 4.757 4.350 0.003 0.000 0.254 193 E C -0.892 175.766 176.600 0.097 0.000 0.902 193 E CA -0.723 55.735 56.400 0.097 0.000 0.801 193 E CB 1.725 31.498 29.700 0.122 0.000 1.270 193 E HN 0.350 nan 8.360 nan 0.000 0.414 194 D N 1.097 121.536 120.400 0.066 0.000 2.433 194 D HA 0.127 4.769 4.640 0.003 0.000 0.211 194 D C -0.049 176.280 176.300 0.047 0.000 1.114 194 D CA 0.110 54.126 54.000 0.028 0.000 0.837 194 D CB 0.406 41.175 40.800 -0.053 0.000 0.984 194 D HN 0.236 nan 8.370 nan 0.000 0.505 195 c N -0.032 118.599 118.600 0.051 0.000 2.451 195 c HA 0.747 5.319 4.570 0.003 0.000 0.391 195 c C 0.059 174.213 174.090 0.106 0.000 1.286 195 c CA -0.570 55.722 56.329 -0.062 0.000 1.935 195 c CB 1.985 44.394 42.510 -0.169 0.000 2.188 195 c HN -0.073 nan 8.230 nan 0.000 0.523 196 V N 1.205 121.128 119.914 0.015 0.000 2.686 196 V HA 0.642 4.764 4.120 0.003 0.000 0.306 196 V C -0.209 175.777 176.094 -0.180 0.000 1.065 196 V CA -0.313 61.946 62.300 -0.068 0.000 0.894 196 V CB 2.006 33.678 31.823 -0.252 0.000 1.004 196 V HN 1.039 nan 8.190 nan 0.000 0.424 197 T N 1.881 116.266 114.554 -0.281 0.000 2.863 197 T HA 0.752 5.104 4.350 0.003 0.000 0.285 197 T C -0.597 173.904 174.700 -0.331 0.000 1.009 197 T CA -0.527 61.336 62.100 -0.396 0.000 0.989 197 T CB 2.078 70.575 68.868 -0.618 0.000 1.004 197 T HN 0.627 nan 8.240 nan 0.000 0.455 198 I N 4.088 124.473 120.570 -0.308 0.000 2.331 198 I HA 0.550 4.722 4.170 0.003 0.000 0.292 198 I C 0.251 176.321 176.117 -0.078 0.000 0.998 198 I CA -0.635 60.566 61.300 -0.165 0.000 1.267 198 I CB 0.614 38.513 38.000 -0.168 0.000 1.386 198 I HN 0.787 nan 8.210 nan 0.000 0.476 199 V N 3.252 123.166 119.914 0.000 0.000 6.652 199 V HA 0.516 4.638 4.120 0.003 0.000 0.274 199 V C -0.381 175.723 176.094 0.018 0.000 1.662 199 V CA -0.466 61.832 62.300 -0.004 0.000 0.592 199 V CB -0.084 31.737 31.823 -0.003 0.000 1.533 199 V HN 0.646 nan 8.190 nan 0.000 0.374 200 D N 1.221 121.632 120.400 0.019 0.000 2.425 200 D HA 0.324 4.966 4.640 0.003 0.000 0.247 200 D C 0.132 176.445 176.300 0.022 0.000 1.147 200 D CA 1.121 55.131 54.000 0.017 0.000 0.879 200 D CB -0.139 40.669 40.800 0.013 0.000 1.179 200 D HN 0.735 nan 8.370 nan 0.000 0.456 201 N N 1.617 120.327 118.700 0.017 0.000 2.828 201 N HA -0.197 4.545 4.740 0.003 0.000 0.248 201 N C 1.031 176.556 175.510 0.025 0.000 1.044 201 N CA 1.255 54.315 53.050 0.016 0.000 0.851 201 N CB -1.209 37.284 38.487 0.009 0.000 1.136 201 N HN 0.783 nan 8.380 nan 0.000 0.572 202 G N -1.800 107.025 108.800 0.043 0.000 2.159 202 G HA2 -0.325 3.636 3.960 0.003 0.000 0.256 202 G HA3 -0.325 3.636 3.960 0.003 0.000 0.256 202 G C 0.102 175.083 174.900 0.136 0.000 0.977 202 G CA 0.485 45.634 45.100 0.082 0.000 0.652 202 G HN 0.431 nan 8.290 nan 0.000 0.531 203 L N -0.734 120.544 121.223 0.090 0.000 2.466 203 L HA 0.587 4.929 4.340 0.003 0.000 0.257 203 L C 0.692 177.725 176.870 0.273 0.000 1.189 203 L CA -0.804 54.077 54.840 0.068 0.000 0.813 203 L CB 0.327 42.403 42.059 0.028 0.000 1.118 203 L HN 0.111 nan 8.230 nan 0.000 0.471 204 W N 0.613 121.831 121.300 -0.136 0.000 2.639 204 W HA 0.452 5.115 4.660 0.005 0.000 0.347 204 W C -0.241 176.317 176.519 0.065 0.000 1.067 204 W CA -1.049 56.190 57.345 -0.177 0.000 1.218 204 W CB 0.775 29.878 29.460 -0.595 0.000 1.393 204 W HN 0.314 nan 8.180 nan 0.000 0.557 205 N N 1.527 120.401 118.700 0.291 0.000 2.336 205 N HA 0.204 4.946 4.740 0.003 0.000 0.290 205 N C -1.444 174.220 175.510 0.257 0.000 1.058 205 N CA -0.476 52.740 53.050 0.276 0.000 0.865 205 N CB 1.348 39.894 38.487 0.098 0.000 1.581 205 N HN 0.328 nan 8.380 nan 0.000 0.480 206 D N 2.367 122.943 120.400 0.294 0.000 2.302 206 D HA 0.438 5.080 4.640 0.003 0.000 0.248 206 D C -0.297 176.076 176.300 0.122 0.000 1.094 206 D CA -0.106 54.035 54.000 0.236 0.000 0.897 206 D CB 1.301 42.248 40.800 0.245 0.000 1.200 206 D HN 0.459 nan 8.370 nan 0.000 0.429 207 I N -0.329 120.305 120.570 0.107 0.000 3.195 207 I HA 0.256 4.428 4.170 0.003 0.000 0.313 207 I C -0.710 175.492 176.117 0.142 0.000 1.237 207 I CA -0.703 60.648 61.300 0.085 0.000 0.963 207 I CB 2.227 40.217 38.000 -0.017 0.000 1.278 207 I HN 0.437 nan 8.210 nan 0.000 0.460 208 S N 2.055 117.847 115.700 0.153 0.000 2.549 208 S HA 0.040 4.512 4.470 0.003 0.000 0.286 208 S C 1.126 175.871 174.600 0.242 0.000 1.314 208 S CA -0.097 58.199 58.200 0.161 0.000 1.062 208 S CB 0.202 63.488 63.200 0.144 0.000 0.865 208 S HN 0.731 nan 8.310 nan 0.000 0.498 209 c N 3.992 122.685 118.600 0.156 0.000 2.437 209 c HA 0.035 4.607 4.570 0.003 0.000 0.283 209 c C 2.371 176.570 174.090 0.182 0.000 1.424 209 c CA 0.140 56.536 56.329 0.110 0.000 1.782 209 c CB -1.366 41.148 42.510 0.007 0.000 1.833 209 c HN 0.858 nan 8.230 nan 0.000 0.532 210 Q N 0.816 120.725 119.800 0.181 0.000 2.432 210 Q HA 0.305 4.647 4.340 0.003 0.000 0.205 210 Q C 1.014 177.141 176.000 0.212 0.000 0.945 210 Q CA 0.341 56.242 55.803 0.162 0.000 0.924 210 Q CB -0.231 28.571 28.738 0.107 0.000 1.016 210 Q HN 0.668 nan 8.270 nan 0.000 0.503 211 A N 0.030 123.035 122.820 0.308 0.000 2.366 211 A HA 0.448 4.770 4.320 0.003 0.000 0.249 211 A C -0.073 177.719 177.584 0.345 0.000 1.084 211 A CA -0.352 51.850 52.037 0.275 0.000 0.794 211 A CB 0.559 19.749 19.000 0.317 0.000 1.034 211 A HN 0.133 nan 8.150 nan 0.000 0.491 212 S N 1.549 117.272 115.700 0.038 0.000 2.422 212 S HA 0.528 5.000 4.470 0.003 0.000 0.298 212 S C -0.446 173.905 174.600 -0.414 0.000 1.118 212 S CA -0.395 57.803 58.200 -0.003 0.000 1.083 212 S CB 0.026 63.205 63.200 -0.035 0.000 0.971 212 S HN 0.689 nan 8.310 nan 0.000 0.478 213 H N 0.510 119.593 119.070 0.022 0.000 2.949 213 H HA 0.327 4.885 4.556 0.003 0.000 0.356 213 H C -0.199 175.125 175.328 -0.007 0.000 1.212 213 H CA -0.693 55.234 56.048 -0.201 0.000 1.136 213 H CB 1.316 30.608 29.762 -0.783 0.000 1.869 213 H HN 0.382 nan 8.280 nan 0.000 0.556 214 T N 1.367 115.971 114.554 0.084 0.000 2.934 214 T HA 0.207 4.559 4.350 0.003 0.000 0.306 214 T C 0.468 175.245 174.700 0.129 0.000 1.042 214 T CA -0.148 62.006 62.100 0.089 0.000 1.145 214 T CB 0.133 69.037 68.868 0.060 0.000 0.982 214 T HN 0.551 nan 8.240 nan 0.000 0.544 215 A N 3.631 126.511 122.820 0.100 0.000 2.302 215 A HA 0.562 4.884 4.320 0.003 0.000 0.295 215 A C -0.241 177.356 177.584 0.022 0.000 1.235 215 A CA -0.565 51.523 52.037 0.086 0.000 0.876 215 A CB 0.210 19.243 19.000 0.054 0.000 1.133 215 A HN 0.684 nan 8.150 nan 0.000 0.533 216 V N 2.999 122.929 119.914 0.027 0.000 2.483 216 V HA 0.302 4.424 4.120 0.003 0.000 0.297 216 V C -0.194 175.895 176.094 -0.009 0.000 1.027 216 V CA -0.644 61.652 62.300 -0.007 0.000 0.855 216 V CB 1.117 32.927 31.823 -0.022 0.000 0.995 216 V HN 1.019 nan 8.190 nan 0.000 0.424 217 c N 3.955 122.531 118.600 -0.040 0.000 2.399 217 c HA 0.799 5.371 4.570 0.003 0.000 0.348 217 c C 0.206 174.172 174.090 -0.207 0.000 1.183 217 c CA -0.678 55.553 56.329 -0.163 0.000 2.023 217 c CB 1.121 43.497 42.510 -0.223 0.000 2.361 217 c HN 1.024 nan 8.230 nan 0.000 0.521 218 E N 0.524 120.474 120.200 -0.415 0.000 2.288 218 E HA 0.768 5.120 4.350 0.003 0.000 0.268 218 E C -1.828 174.288 176.600 -0.806 0.000 0.885 218 E CA -0.419 55.733 56.400 -0.414 0.000 0.767 218 E CB 1.331 30.933 29.700 -0.162 0.000 1.220 218 E HN 0.496 nan 8.360 nan 0.000 0.427 219 F N 1.093 120.943 119.950 -0.166 0.000 2.563 219 F HA 0.447 4.976 4.527 0.003 0.000 0.316 219 F C -2.163 173.599 175.800 -0.063 0.000 1.076 219 F CA -2.440 55.536 58.000 -0.039 0.000 0.921 219 F CB 1.930 40.994 39.000 0.107 0.000 1.209 219 F HN 0.341 nan 8.300 nan 0.000 0.462 220 P HA 0.087 nan 4.420 nan 0.000 0.268 220 P C -0.508 176.814 177.300 0.037 0.000 1.208 220 P CA -0.072 63.048 63.100 0.034 0.000 0.777 220 P CB 0.668 32.391 31.700 0.039 0.000 0.875 221 A N 0.000 122.818 122.820 -0.004 0.000 2.254 221 A HA 0.000 4.322 4.320 0.003 0.000 0.244 221 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 221 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486