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 1kwv_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 1.060 121.629 120.570 -0.002 0.000 2.113 74 I HA -0.322 3.849 4.170 0.003 0.000 0.242 74 I C 2.357 178.473 176.117 -0.002 0.000 1.064 74 I CA 2.340 63.638 61.300 -0.002 0.000 1.320 74 I CB -0.392 37.607 38.000 -0.002 0.000 1.028 74 I HN 0.504 nan 8.210 nan 0.000 0.406 75 E N 0.360 120.558 120.200 -0.002 0.000 2.118 75 E HA -0.170 4.182 4.350 0.003 0.000 0.195 75 E C 2.159 178.757 176.600 -0.003 0.000 0.992 75 E CA 1.163 57.561 56.400 -0.002 0.000 0.804 75 E CB -0.315 29.384 29.700 -0.002 0.000 0.741 75 E HN 0.317 nan 8.360 nan 0.000 0.458 76 V N 1.026 120.938 119.914 -0.003 0.000 2.307 76 V HA -0.260 3.861 4.120 0.003 0.000 0.245 76 V C 1.988 178.080 176.094 -0.003 0.000 1.045 76 V CA 1.793 64.091 62.300 -0.003 0.000 1.024 76 V CB -0.396 31.425 31.823 -0.003 0.000 0.651 76 V HN 0.214 nan 8.190 nan 0.000 0.449 77 K N -0.354 120.044 120.400 -0.003 0.000 2.097 77 K HA -0.191 4.130 4.320 0.003 0.000 0.206 77 K C 2.113 178.711 176.600 -0.003 0.000 1.049 77 K CA 1.377 57.662 56.287 -0.003 0.000 0.933 77 K CB -0.382 32.116 32.500 -0.003 0.000 0.717 77 K HN 0.238 nan 8.250 nan 0.000 0.442 78 L N 1.070 122.291 121.223 -0.003 0.000 2.017 78 L HA -0.128 4.213 4.340 0.003 0.000 0.208 78 L C 2.249 179.117 176.870 -0.003 0.000 1.073 78 L CA 1.741 56.579 54.840 -0.003 0.000 0.745 78 L CB -0.680 41.377 42.059 -0.003 0.000 0.894 78 L HN 0.125 nan 8.230 nan 0.000 0.432 79 A N -0.559 122.259 122.820 -0.003 0.000 1.877 79 A HA -0.261 4.061 4.320 0.003 0.000 0.216 79 A C 2.103 179.684 177.584 -0.004 0.000 1.186 79 A CA 2.153 54.188 52.037 -0.004 0.000 0.620 79 A CB -1.017 17.981 19.000 -0.004 0.000 0.822 79 A HN 0.676 nan 8.150 nan 0.000 0.443 80 N N -0.787 117.910 118.700 -0.004 0.000 2.166 80 N HA -0.130 4.611 4.740 0.003 0.000 0.186 80 N C 1.808 177.315 175.510 -0.005 0.000 1.019 80 N CA 1.565 54.612 53.050 -0.005 0.000 0.856 80 N CB -0.243 38.241 38.487 -0.004 0.000 0.993 80 N HN 0.485 nan 8.380 nan 0.000 0.426 81 M N 0.620 120.217 119.600 -0.005 0.000 2.254 81 M HA -0.089 4.393 4.480 0.003 0.000 0.265 81 M C 1.644 177.941 176.300 -0.005 0.000 1.066 81 M CA 1.245 56.543 55.300 -0.005 0.000 1.123 81 M CB 0.004 32.601 32.600 -0.004 0.000 1.388 81 M HN 0.129 nan 8.290 nan 0.000 0.425 82 E N 0.449 120.646 120.200 -0.005 0.000 2.150 82 E HA -0.145 4.206 4.350 0.003 0.000 0.193 82 E C 2.077 178.674 176.600 -0.006 0.000 0.985 82 E CA 1.186 57.583 56.400 -0.005 0.000 0.814 82 E CB -0.113 29.584 29.700 -0.005 0.000 0.752 82 E HN 0.504 nan 8.360 nan 0.000 0.466 83 A N 1.541 124.357 122.820 -0.006 0.000 1.898 83 A HA -0.179 4.142 4.320 0.003 0.000 0.216 83 A C 2.000 179.580 177.584 -0.007 0.000 1.181 83 A CA 1.021 53.054 52.037 -0.007 0.000 0.620 83 A CB -0.188 18.808 19.000 -0.006 0.000 0.819 83 A HN 0.050 nan 8.150 nan 0.000 0.442 84 E N 0.061 120.257 120.200 -0.007 0.000 2.077 84 E HA -0.161 4.191 4.350 0.003 0.000 0.193 84 E C 1.971 178.566 176.600 -0.008 0.000 0.989 84 E CA 1.125 57.521 56.400 -0.008 0.000 0.800 84 E CB -0.371 29.325 29.700 -0.007 0.000 0.746 84 E HN 0.731 nan 8.360 nan 0.000 0.452 85 I N 1.317 121.882 120.570 -0.007 0.000 2.226 85 I HA -0.287 3.885 4.170 0.003 0.000 0.245 85 I C 1.969 178.081 176.117 -0.009 0.000 1.100 85 I CA 1.022 62.317 61.300 -0.008 0.000 1.374 85 I CB -0.370 37.626 38.000 -0.007 0.000 1.057 85 I HN 0.121 nan 8.210 nan 0.000 0.413 86 N N -0.032 118.662 118.700 -0.008 0.000 2.120 86 N HA -0.164 4.578 4.740 0.003 0.000 0.188 86 N C 1.678 177.181 175.510 -0.011 0.000 1.024 86 N CA 1.771 54.816 53.050 -0.009 0.000 0.852 86 N CB -0.134 38.348 38.487 -0.009 0.000 1.003 86 N HN 0.286 nan 8.380 nan 0.000 0.424 87 T N 1.312 115.860 114.554 -0.011 0.000 2.788 87 T HA -0.096 4.256 4.350 0.003 0.000 0.268 87 T C 1.836 176.528 174.700 -0.013 0.000 1.044 87 T CA 0.654 62.747 62.100 -0.012 0.000 1.139 87 T CB -0.209 68.653 68.868 -0.012 0.000 0.867 87 T HN 0.084 nan 8.240 nan 0.000 0.454 88 L N 1.031 122.247 121.223 -0.012 0.000 2.093 88 L HA 0.066 4.408 4.340 0.003 0.000 0.208 88 L C 2.179 179.040 176.870 -0.014 0.000 1.085 88 L CA 1.718 56.550 54.840 -0.013 0.000 0.755 88 L CB -0.446 41.606 42.059 -0.011 0.000 0.904 88 L HN 0.098 nan 8.230 nan 0.000 0.435 89 K N -1.192 119.200 120.400 -0.013 0.000 2.057 89 K HA -0.113 4.209 4.320 0.003 0.000 0.207 89 K C 2.084 178.674 176.600 -0.017 0.000 1.049 89 K CA 1.623 57.902 56.287 -0.014 0.000 0.931 89 K CB -0.237 32.256 32.500 -0.012 0.000 0.714 89 K HN 0.260 nan 8.250 nan 0.000 0.440 90 S N 1.060 116.749 115.700 -0.017 0.000 2.368 90 S HA -0.130 4.341 4.470 0.003 0.000 0.224 90 S C 1.874 176.460 174.600 -0.023 0.000 1.029 90 S CA 1.100 59.288 58.200 -0.020 0.000 0.988 90 S CB -0.069 63.120 63.200 -0.020 0.000 0.838 90 S HN 0.277 nan 8.310 nan 0.000 0.462 91 K N 0.767 121.154 120.400 -0.021 0.000 2.097 91 K HA -0.092 4.229 4.320 0.003 0.000 0.206 91 K C 2.112 178.698 176.600 -0.023 0.000 1.049 91 K CA 1.025 57.299 56.287 -0.022 0.000 0.933 91 K CB -0.239 32.250 32.500 -0.018 0.000 0.717 91 K HN 0.211 nan 8.250 nan 0.000 0.442 92 L N 1.933 123.143 121.223 -0.022 0.000 2.056 92 L HA -0.145 4.197 4.340 0.003 0.000 0.207 92 L C 2.203 179.056 176.870 -0.028 0.000 1.078 92 L CA 1.941 56.766 54.840 -0.025 0.000 0.749 92 L CB -0.669 41.376 42.059 -0.024 0.000 0.901 92 L HN 0.304 nan 8.230 nan 0.000 0.433 93 E N -0.526 119.658 120.200 -0.027 0.000 2.118 93 E HA -0.268 4.084 4.350 0.003 0.000 0.195 93 E C 2.294 178.873 176.600 -0.034 0.000 0.992 93 E CA 1.581 57.963 56.400 -0.029 0.000 0.804 93 E CB -0.307 29.377 29.700 -0.026 0.000 0.741 93 E HN 0.627 nan 8.360 nan 0.000 0.458 94 L N 0.625 121.827 121.223 -0.034 0.000 2.017 94 L HA -0.167 4.174 4.340 0.003 0.000 0.208 94 L C 2.413 179.264 176.870 -0.032 0.000 1.073 94 L CA 1.849 56.665 54.840 -0.040 0.000 0.745 94 L CB -0.493 41.543 42.059 -0.038 0.000 0.894 94 L HN 0.254 nan 8.230 nan 0.000 0.432 95 T N -0.010 114.530 114.554 -0.023 0.000 2.665 95 T HA -0.235 4.116 4.350 0.003 0.000 0.268 95 T C 1.525 176.227 174.700 0.004 0.000 1.035 95 T CA 2.142 64.236 62.100 -0.009 0.000 1.151 95 T CB -0.492 68.365 68.868 -0.018 0.000 0.862 95 T HN 0.507 nan 8.240 nan 0.000 0.438 96 N N 0.286 118.974 118.700 -0.019 0.000 2.120 96 N HA -0.073 4.669 4.740 0.003 0.000 0.188 96 N C 2.009 177.503 175.510 -0.026 0.000 1.024 96 N CA 0.898 53.935 53.050 -0.022 0.000 0.852 96 N CB -0.016 38.443 38.487 -0.046 0.000 1.003 96 N HN 0.387 nan 8.380 nan 0.000 0.424 97 K N 0.597 120.970 120.400 -0.045 0.000 2.025 97 K HA -0.099 4.222 4.320 0.003 0.000 0.207 97 K C 1.980 178.549 176.600 -0.050 0.000 1.049 97 K CA 0.751 56.996 56.287 -0.070 0.000 0.933 97 K CB -0.226 32.228 32.500 -0.076 0.000 0.714 97 K HN 0.066 nan 8.250 nan 0.000 0.438 98 L N 1.251 122.460 121.223 -0.023 0.000 2.083 98 L HA -0.201 4.141 4.340 0.003 0.000 0.209 98 L C 2.412 179.314 176.870 0.053 0.000 1.083 98 L CA 1.827 56.679 54.840 0.020 0.000 0.752 98 L CB -0.695 41.370 42.059 0.012 0.000 0.899 98 L HN 0.324 nan 8.230 nan 0.000 0.433 99 H N -0.381 118.664 119.070 -0.043 0.000 2.321 99 H HA -0.142 4.415 4.556 0.003 0.000 0.300 99 H C 1.907 177.145 175.328 -0.151 0.000 1.087 99 H CA 1.667 57.681 56.048 -0.057 0.000 1.319 99 H CB 0.171 29.898 29.762 -0.059 0.000 1.379 99 H HN 0.450 nan 8.280 nan 0.000 0.501 100 A N 0.846 123.404 122.820 -0.438 0.000 1.902 100 A HA -0.188 4.134 4.320 0.003 0.000 0.217 100 A C 2.407 179.639 177.584 -0.587 0.000 1.181 100 A CA 1.415 52.883 52.037 -0.949 0.000 0.623 100 A CB -1.265 17.193 19.000 -0.903 0.000 0.818 100 A HN 0.530 nan 8.150 nan 0.000 0.443 101 F N 2.044 121.758 119.950 -0.394 0.000 2.069 101 F HA -0.227 4.302 4.527 0.003 0.000 0.298 101 F C 2.809 178.492 175.800 -0.195 0.000 1.113 101 F CA 2.230 60.086 58.000 -0.240 0.000 1.214 101 F CB -0.523 38.383 39.000 -0.158 0.000 0.978 101 F HN 0.320 nan 8.300 nan 0.000 0.474 102 S N -0.165 115.453 115.700 -0.137 0.000 2.419 102 S HA -0.194 4.278 4.470 0.003 0.000 0.235 102 S C 1.679 176.143 174.600 -0.226 0.000 1.019 102 S CA 1.297 59.386 58.200 -0.185 0.000 0.982 102 S CB -0.550 62.613 63.200 -0.061 0.000 0.789 102 S HN 0.369 nan 8.310 nan 0.000 0.490 103 M N 0.983 120.425 119.600 -0.264 0.000 2.505 103 M HA 0.304 4.785 4.480 0.003 0.000 0.230 103 M C 1.540 177.840 176.300 0.000 0.000 1.153 103 M CA 0.545 55.786 55.300 -0.098 0.000 0.997 103 M CB -0.743 31.857 32.600 0.000 0.000 1.606 103 M HN 0.669 nan 8.290 nan 0.000 0.481 104 G N 1.228 109.935 108.800 -0.154 0.000 2.141 104 G HA2 -0.251 3.711 3.960 0.003 0.000 0.231 104 G HA3 -0.251 3.711 3.960 0.003 0.000 0.231 104 G C 0.265 175.136 174.900 -0.049 0.000 0.984 104 G CA 0.081 45.118 45.100 -0.105 0.000 0.660 104 G HN 0.469 nan 8.290 nan 0.000 0.525 105 K N 1.054 121.382 120.400 -0.120 0.000 2.412 105 K HA 0.291 4.613 4.320 0.003 0.000 0.284 105 K C 0.377 176.956 176.600 -0.036 0.000 1.046 105 K CA -0.139 56.107 56.287 -0.068 0.000 0.999 105 K CB 0.278 32.589 32.500 -0.315 0.000 0.941 105 K HN 0.010 nan 8.250 nan 0.000 0.474 106 K N 2.126 122.534 120.400 0.013 0.000 2.118 106 K HA 0.146 4.467 4.320 0.003 0.000 0.264 106 K C -0.189 176.427 176.600 0.026 0.000 1.000 106 K CA -0.425 55.876 56.287 0.023 0.000 0.929 106 K CB 1.426 33.945 32.500 0.031 0.000 1.021 106 K HN 0.572 nan 8.250 nan 0.000 0.463 107 S N 0.348 116.071 115.700 0.038 0.000 2.552 107 S HA 0.142 4.613 4.470 0.003 0.000 0.289 107 S C 1.181 175.789 174.600 0.014 0.000 1.304 107 S CA 0.749 58.965 58.200 0.027 0.000 1.063 107 S CB 0.043 63.261 63.200 0.029 0.000 0.848 107 S HN 0.809 nan 8.310 nan 0.000 0.499 108 G N 2.022 110.825 108.800 0.006 0.000 2.212 108 G HA2 -0.252 3.710 3.960 0.003 0.000 0.267 108 G HA3 -0.252 3.710 3.960 0.003 0.000 0.267 108 G C -0.133 174.766 174.900 -0.001 0.000 1.002 108 G CA 0.397 45.498 45.100 0.002 0.000 0.729 108 G HN 0.497 nan 8.290 nan 0.000 0.517 109 K N -0.019 120.380 120.400 -0.002 0.000 2.318 109 K HA 0.446 4.767 4.320 0.003 0.000 0.249 109 K C 0.534 177.104 176.600 -0.050 0.000 0.942 109 K CA -0.883 55.397 56.287 -0.012 0.000 0.808 109 K CB 1.581 34.090 32.500 0.015 0.000 1.189 109 K HN 0.242 nan 8.250 nan 0.000 0.428 110 K N 0.747 121.066 120.400 -0.137 0.000 2.380 110 K HA 0.095 4.416 4.320 0.003 0.000 0.267 110 K C -0.104 176.305 176.600 -0.318 0.000 0.990 110 K CA -0.102 56.022 56.287 -0.271 0.000 0.946 110 K CB 0.240 32.440 32.500 -0.500 0.000 0.937 110 K HN 0.325 nan 8.250 nan 0.000 0.491 111 F N 3.580 123.311 119.950 -0.366 0.000 2.371 111 F HA 0.318 4.847 4.527 0.003 0.000 0.363 111 F C -1.196 174.468 175.800 -0.228 0.000 1.122 111 F CA -1.366 56.516 58.000 -0.197 0.000 1.129 111 F CB 0.013 39.027 39.000 0.024 0.000 1.173 111 F HN 0.226 nan 8.300 nan 0.000 0.489 112 F N 5.890 125.805 119.950 -0.059 0.000 2.420 112 F HA 0.662 5.190 4.527 0.002 0.000 0.342 112 F C -0.152 175.422 175.800 -0.378 0.000 1.113 112 F CA -1.001 56.872 58.000 -0.212 0.000 1.059 112 F CB 1.590 40.540 39.000 -0.084 0.000 1.128 112 F HN 0.328 nan 8.300 nan 0.000 0.475 113 V N 2.171 121.975 119.914 -0.183 0.000 3.087 113 V HA 0.810 4.931 4.120 0.003 0.000 0.306 113 V C -1.199 174.828 176.094 -0.111 0.000 1.187 113 V CA -0.136 62.041 62.300 -0.205 0.000 0.999 113 V CB 2.479 34.068 31.823 -0.391 0.000 1.049 113 V HN 0.860 nan 8.190 nan 0.000 0.431 114 T N 2.598 117.060 114.554 -0.154 0.000 2.868 114 T HA 0.420 4.772 4.350 0.003 0.000 0.306 114 T C -0.008 174.521 174.700 -0.285 0.000 1.224 114 T CA 0.042 62.018 62.100 -0.206 0.000 1.012 114 T CB 1.567 70.275 68.868 -0.266 0.000 1.221 114 T HN 1.018 nan 8.240 nan 0.000 0.499 115 N N 1.635 120.226 118.700 -0.182 0.000 2.236 115 N HA 0.071 4.813 4.740 0.003 0.000 0.196 115 N C 0.270 175.760 175.510 -0.032 0.000 1.114 115 N CA 0.152 53.145 53.050 -0.095 0.000 0.859 115 N CB -0.343 38.143 38.487 -0.002 0.000 0.982 115 N HN 0.803 nan 8.380 nan 0.000 0.493 116 H N -1.085 118.002 119.070 0.028 0.000 2.969 116 H HA -0.144 4.413 4.556 0.002 0.000 0.269 116 H C -0.794 174.547 175.328 0.021 0.000 1.230 116 H CA 1.003 57.064 56.048 0.022 0.000 1.123 116 H CB -1.798 27.975 29.762 0.018 0.000 1.289 116 H HN 0.616 nan 8.280 nan 0.000 0.364 117 E N 0.997 121.253 120.200 0.093 0.000 2.191 117 E HA 0.424 4.775 4.350 0.003 0.000 0.278 117 E C -0.074 176.568 176.600 0.069 0.000 0.972 117 E CA -0.690 55.754 56.400 0.072 0.000 0.804 117 E CB 1.122 30.854 29.700 0.053 0.000 1.110 117 E HN 0.218 nan 8.360 nan 0.000 0.394 118 R N 4.258 124.792 120.500 0.057 0.000 2.368 118 R HA 0.522 4.864 4.340 0.003 0.000 0.302 118 R C -0.028 176.314 176.300 0.070 0.000 1.002 118 R CA -0.198 55.934 56.100 0.054 0.000 0.929 118 R CB 1.198 31.495 30.300 -0.005 0.000 1.073 118 R HN 0.560 nan 8.270 nan 0.000 0.464 119 M N 0.003 119.687 119.600 0.141 0.000 2.833 119 M HA 0.527 5.008 4.480 0.003 0.000 0.270 119 M C -2.986 173.478 176.300 0.273 0.000 1.209 119 M CA -2.523 52.863 55.300 0.143 0.000 0.826 119 M CB 2.229 34.882 32.600 0.088 0.000 1.657 119 M HN 0.148 nan 8.290 nan 0.000 0.492 120 P HA 0.133 nan 4.420 nan 0.000 0.269 120 P C -0.068 177.208 177.300 -0.039 0.000 1.215 120 P CA -0.200 62.993 63.100 0.154 0.000 0.780 120 P CB 0.277 32.022 31.700 0.076 0.000 0.898 121 F N 2.504 122.111 119.950 -0.572 0.000 2.154 121 F HA -0.264 4.263 4.527 0.001 0.000 0.301 121 F C 2.188 177.786 175.800 -0.337 0.000 1.087 121 F CA 2.444 59.951 58.000 -0.822 0.000 1.274 121 F CB -0.791 37.614 39.000 -0.992 0.000 1.009 121 F HN 0.299 nan 8.300 nan 0.000 0.485 122 S N -0.191 115.386 115.700 -0.205 0.000 2.370 122 S HA -0.264 4.207 4.470 0.003 0.000 0.226 122 S C 2.013 176.478 174.600 -0.226 0.000 1.033 122 S CA 1.491 59.572 58.200 -0.198 0.000 1.011 122 S CB -0.725 62.436 63.200 -0.066 0.000 0.852 122 S HN 0.503 nan 8.310 nan 0.000 0.457 123 K N 0.730 121.035 120.400 -0.158 0.000 2.097 123 K HA 0.064 4.386 4.320 0.003 0.000 0.205 123 K C 2.188 178.700 176.600 -0.147 0.000 1.050 123 K CA 1.203 57.422 56.287 -0.113 0.000 0.938 123 K CB -0.509 31.964 32.500 -0.045 0.000 0.718 123 K HN 0.277 nan 8.250 nan 0.000 0.442 124 V N 2.091 121.885 119.914 -0.199 0.000 2.287 124 V HA -0.273 3.849 4.120 0.003 0.000 0.248 124 V C 2.110 178.039 176.094 -0.275 0.000 1.053 124 V CA 1.739 63.926 62.300 -0.188 0.000 1.027 124 V CB -0.409 31.319 31.823 -0.158 0.000 0.646 124 V HN 0.292 nan 8.190 nan 0.000 0.447 125 K N 0.160 120.282 120.400 -0.463 0.000 2.057 125 K HA -0.134 4.187 4.320 0.003 0.000 0.207 125 K C 2.330 178.798 176.600 -0.220 0.000 1.049 125 K CA 1.504 57.553 56.287 -0.397 0.000 0.931 125 K CB -0.425 31.773 32.500 -0.504 0.000 0.714 125 K HN 0.479 nan 8.250 nan 0.000 0.440 126 A N 1.361 124.070 122.820 -0.185 0.000 1.902 126 A HA -0.154 4.167 4.320 0.003 0.000 0.217 126 A C 2.067 179.602 177.584 -0.080 0.000 1.181 126 A CA 1.086 53.057 52.037 -0.110 0.000 0.623 126 A CB -0.462 18.486 19.000 -0.088 0.000 0.818 126 A HN 0.198 nan 8.150 nan 0.000 0.443 127 L N -0.032 121.141 121.223 -0.083 0.000 1.976 127 L HA -0.156 4.186 4.340 0.003 0.000 0.209 127 L C 2.556 179.403 176.870 -0.038 0.000 1.071 127 L CA 2.255 57.067 54.840 -0.047 0.000 0.746 127 L CB -1.126 40.910 42.059 -0.039 0.000 0.890 127 L HN 0.479 nan 8.230 nan 0.000 0.432 128 c N -0.919 117.637 118.600 -0.074 0.000 2.413 128 c HA -0.154 4.417 4.570 0.003 0.000 0.276 128 c C 2.917 176.970 174.090 -0.062 0.000 1.248 128 c CA 1.183 57.461 56.329 -0.086 0.000 1.742 128 c CB -1.304 41.111 42.510 -0.159 0.000 2.017 128 c HN 0.642 nan 8.230 nan 0.000 0.481 129 S N 0.014 115.673 115.700 -0.069 0.000 2.382 129 S HA -0.216 4.256 4.470 0.003 0.000 0.228 129 S C 1.813 176.410 174.600 -0.005 0.000 1.027 129 S CA 1.482 59.656 58.200 -0.043 0.000 0.991 129 S CB -0.415 62.753 63.200 -0.053 0.000 0.823 129 S HN 0.757 nan 8.310 nan 0.000 0.469 130 E N 0.686 120.884 120.200 -0.004 0.000 2.204 130 E HA -0.042 4.309 4.350 0.003 0.000 0.194 130 E C 1.149 177.776 176.600 0.045 0.000 0.989 130 E CA 0.635 57.043 56.400 0.013 0.000 0.824 130 E CB -0.031 29.672 29.700 0.004 0.000 0.756 130 E HN 0.445 nan 8.360 nan 0.000 0.477 131 L N 0.316 121.589 121.223 0.083 0.000 2.611 131 L HA 0.195 4.537 4.340 0.003 0.000 0.229 131 L C 0.175 177.199 176.870 0.256 0.000 1.137 131 L CA -0.227 54.715 54.840 0.169 0.000 0.901 131 L CB 0.168 42.392 42.059 0.275 0.000 1.098 131 L HN 0.052 nan 8.230 nan 0.000 0.456 132 R N 0.068 120.657 120.500 0.149 0.000 3.651 132 R HA -0.140 4.201 4.340 0.003 0.000 0.292 132 R C 0.278 176.680 176.300 0.171 0.000 1.161 132 R CA 0.740 56.924 56.100 0.141 0.000 0.787 132 R CB -2.443 27.942 30.300 0.142 0.000 1.249 132 R HN 0.523 nan 8.270 nan 0.000 0.476 133 G N -1.033 107.777 108.800 0.018 0.000 3.209 133 G HA2 0.767 4.728 3.960 0.003 0.000 0.236 133 G HA3 0.767 4.728 3.960 0.003 0.000 0.236 133 G C -0.284 174.450 174.900 -0.276 0.000 1.329 133 G CA 0.393 45.265 45.100 -0.381 0.000 1.015 133 G HN 0.246 nan 8.290 nan 0.000 0.571 134 T N -3.486 110.859 114.554 -0.349 0.000 2.843 134 T HA 0.557 4.909 4.350 0.003 0.000 0.302 134 T C -0.582 174.010 174.700 -0.181 0.000 1.232 134 T CA -0.602 61.381 62.100 -0.195 0.000 1.009 134 T CB 1.270 70.066 68.868 -0.121 0.000 1.254 134 T HN 0.609 nan 8.240 nan 0.000 0.504 135 V N 1.841 121.691 119.914 -0.107 0.000 2.673 135 V HA 0.460 4.582 4.120 0.003 0.000 0.303 135 V C 1.453 177.545 176.094 -0.003 0.000 1.046 135 V CA -0.195 62.074 62.300 -0.052 0.000 1.126 135 V CB -0.046 31.781 31.823 0.006 0.000 0.934 135 V HN 1.283 nan 8.190 nan 0.000 0.487 136 A N 6.642 129.468 122.820 0.011 0.000 2.565 136 A HA 0.370 4.691 4.320 0.003 0.000 0.237 136 A C -0.175 177.420 177.584 0.018 0.000 1.053 136 A CA 0.438 52.511 52.037 0.060 0.000 0.755 136 A CB -0.342 18.633 19.000 -0.042 0.000 0.980 136 A HN 0.748 nan 8.150 nan 0.000 0.506 137 I N 4.213 124.826 120.570 0.071 0.000 2.500 137 I HA 0.283 4.455 4.170 0.003 0.000 0.286 137 I C -2.618 173.528 176.117 0.048 0.000 1.063 137 I CA -2.006 59.313 61.300 0.032 0.000 1.062 137 I CB 2.750 40.753 38.000 0.005 0.000 1.223 137 I HN 0.369 nan 8.210 nan 0.000 0.435 138 P HA 0.311 nan 4.420 nan 0.000 0.286 138 P C 0.032 177.392 177.300 0.101 0.000 1.321 138 P CA -0.601 62.532 63.100 0.055 0.000 0.790 138 P CB 0.739 32.530 31.700 0.153 0.000 0.897 139 R N 2.256 122.744 120.500 -0.021 0.000 2.276 139 R HA 0.157 4.499 4.340 0.003 0.000 0.196 139 R C 0.361 176.565 176.300 -0.161 0.000 0.961 139 R CA 0.507 56.594 56.100 -0.021 0.000 1.024 139 R CB -0.506 29.765 30.300 -0.048 0.000 0.940 139 R HN 0.639 nan 8.270 nan 0.000 0.480 140 N N -3.021 115.374 118.700 -0.508 0.000 3.179 140 N HA 0.224 4.966 4.740 0.003 0.000 0.250 140 N C 0.144 175.011 175.510 -1.070 0.000 1.507 140 N CA -0.070 52.518 53.050 -0.770 0.000 0.883 140 N CB 0.143 38.476 38.487 -0.256 0.000 1.435 140 N HN -0.217 nan 8.380 nan 0.000 0.532 141 A N -0.188 122.241 122.820 -0.651 0.000 1.908 141 A HA -0.168 4.154 4.320 0.003 0.000 0.218 141 A C 1.562 179.053 177.584 -0.154 0.000 1.181 141 A CA 1.983 53.867 52.037 -0.255 0.000 0.627 141 A CB -1.018 17.989 19.000 0.011 0.000 0.818 141 A HN 0.754 nan 8.150 nan 0.000 0.445 142 E N 0.220 120.348 120.200 -0.121 0.000 2.051 142 E HA -0.148 4.204 4.350 0.003 0.000 0.192 142 E C 1.955 178.537 176.600 -0.030 0.000 0.991 142 E CA 1.541 57.913 56.400 -0.047 0.000 0.799 142 E CB -0.336 29.352 29.700 -0.020 0.000 0.748 142 E HN 0.760 nan 8.360 nan 0.000 0.449 143 E N 0.211 120.382 120.200 -0.048 0.000 2.110 143 E HA -0.198 4.154 4.350 0.003 0.000 0.193 143 E C 1.921 178.454 176.600 -0.112 0.000 0.988 143 E CA 1.056 57.474 56.400 0.030 0.000 0.804 143 E CB -0.191 29.561 29.700 0.085 0.000 0.745 143 E HN 0.163 nan 8.360 nan 0.000 0.458 144 N N 1.291 119.914 118.700 -0.128 0.000 2.149 144 N HA -0.205 4.536 4.740 0.003 0.000 0.188 144 N C 1.693 177.173 175.510 -0.050 0.000 1.019 144 N CA 1.347 54.373 53.050 -0.040 0.000 0.857 144 N CB 0.042 38.606 38.487 0.129 0.000 0.997 144 N HN -0.005 nan 8.380 nan 0.000 0.426 145 K N -0.288 120.091 120.400 -0.035 0.000 2.057 145 K HA -0.029 4.293 4.320 0.003 0.000 0.206 145 K C 1.873 178.451 176.600 -0.037 0.000 1.050 145 K CA 1.136 57.412 56.287 -0.018 0.000 0.935 145 K CB -0.231 32.269 32.500 -0.000 0.000 0.715 145 K HN 0.225 nan 8.250 nan 0.000 0.439 146 A N 1.418 124.216 122.820 -0.036 0.000 1.902 146 A HA -0.142 4.179 4.320 0.003 0.000 0.217 146 A C 2.068 179.569 177.584 -0.139 0.000 1.181 146 A CA 1.497 53.538 52.037 0.005 0.000 0.623 146 A CB -0.568 18.545 19.000 0.188 0.000 0.818 146 A HN 0.353 nan 8.150 nan 0.000 0.443 147 I N -0.741 119.583 120.570 -0.410 0.000 2.252 147 I HA -0.283 3.889 4.170 0.003 0.000 0.245 147 I C 2.794 178.776 176.117 -0.224 0.000 1.102 147 I CA 1.658 62.645 61.300 -0.522 0.000 1.385 147 I CB -0.387 37.221 38.000 -0.652 0.000 1.064 147 I HN 0.541 nan 8.210 nan 0.000 0.414 148 Q N 1.457 121.174 119.800 -0.139 0.000 2.061 148 Q HA -0.269 4.073 4.340 0.003 0.000 0.204 148 Q C 2.053 178.032 176.000 -0.034 0.000 0.984 148 Q CA 2.316 58.081 55.803 -0.064 0.000 0.846 148 Q CB -0.046 28.677 28.738 -0.024 0.000 0.902 148 Q HN 0.684 nan 8.270 nan 0.000 0.421 149 E N -0.832 119.355 120.200 -0.023 0.000 2.152 149 E HA -0.118 4.234 4.350 0.003 0.000 0.192 149 E C 1.970 178.585 176.600 0.026 0.000 0.983 149 E CA 1.246 57.651 56.400 0.008 0.000 0.818 149 E CB -0.166 29.544 29.700 0.018 0.000 0.758 149 E HN 0.189 nan 8.360 nan 0.000 0.467 150 V N 1.804 121.724 119.914 0.010 0.000 2.323 150 V HA -0.207 3.914 4.120 0.003 0.000 0.244 150 V C 2.584 178.698 176.094 0.033 0.000 1.041 150 V CA 1.787 64.104 62.300 0.029 0.000 1.025 150 V CB -0.583 31.251 31.823 0.019 0.000 0.656 150 V HN 0.462 nan 8.190 nan 0.000 0.451 151 A N -1.342 121.475 122.820 -0.006 0.000 1.845 151 A HA -0.196 4.125 4.320 0.003 0.000 0.215 151 A C 1.855 179.488 177.584 0.081 0.000 1.195 151 A CA 2.135 54.181 52.037 0.015 0.000 0.616 151 A CB -0.228 18.750 19.000 -0.036 0.000 0.832 151 A HN 0.432 nan 8.150 nan 0.000 0.443 152 K N -2.112 118.316 120.400 0.046 0.000 3.483 152 K HA -0.159 4.162 4.320 0.003 0.000 0.288 152 K C 0.599 177.214 176.600 0.025 0.000 0.894 152 K CA 2.061 58.373 56.287 0.042 0.000 1.245 152 K CB -2.534 30.003 32.500 0.061 0.000 1.368 152 K HN 0.885 nan 8.250 nan 0.000 0.477 153 T N -2.459 112.112 114.554 0.029 0.000 2.716 153 T HA 0.522 4.874 4.350 0.003 0.000 0.286 153 T C -0.130 174.568 174.700 -0.003 0.000 1.052 153 T CA -0.126 61.984 62.100 0.017 0.000 1.024 153 T CB 1.869 70.755 68.868 0.031 0.000 1.349 153 T HN 0.186 nan 8.240 nan 0.000 0.525 154 S N 0.121 115.823 115.700 0.003 0.000 2.525 154 S HA 0.537 5.008 4.470 0.003 0.000 0.285 154 S C 0.043 174.601 174.600 -0.071 0.000 1.283 154 S CA -0.473 57.697 58.200 -0.049 0.000 1.072 154 S CB -0.552 62.658 63.200 0.017 0.000 0.867 154 S HN 1.416 nan 8.310 nan 0.000 0.492 155 A N 3.207 125.917 122.820 -0.183 0.000 2.486 155 A HA 0.706 5.028 4.320 0.003 0.000 0.300 155 A C -0.563 176.891 177.584 -0.217 0.000 1.048 155 A CA -0.965 50.983 52.037 -0.148 0.000 0.696 155 A CB 0.718 19.677 19.000 -0.068 0.000 1.278 155 A HN 0.736 nan 8.150 nan 0.000 0.405 156 F N 1.075 121.029 119.950 0.007 0.000 2.506 156 F HA 0.395 4.924 4.527 0.003 0.000 0.351 156 F C 0.622 176.398 175.800 -0.040 0.000 1.136 156 F CA 0.578 58.587 58.000 0.014 0.000 1.298 156 F CB 0.596 39.766 39.000 0.282 0.000 1.145 156 F HN 0.349 nan 8.300 nan 0.000 0.593 157 L N 1.101 122.385 121.223 0.102 0.000 2.313 157 L HA 0.488 4.830 4.340 0.003 0.000 0.268 157 L C 0.839 177.790 176.870 0.135 0.000 1.010 157 L CA -1.009 53.802 54.840 -0.048 0.000 0.814 157 L CB 1.549 43.366 42.059 -0.403 0.000 1.304 157 L HN 0.723 nan 8.230 nan 0.000 0.441 158 G N 2.299 111.182 108.800 0.137 0.000 3.284 158 G HA2 0.433 4.395 3.960 0.003 0.000 0.251 158 G HA3 0.433 4.395 3.960 0.003 0.000 0.251 158 G C -0.202 174.840 174.900 0.236 0.000 0.913 158 G CA 0.120 45.370 45.100 0.251 0.000 1.947 158 G HN 0.322 nan 8.290 nan 0.000 0.635 159 I N 0.697 121.340 120.570 0.120 0.000 2.656 159 I HA 0.513 4.685 4.170 0.003 0.000 0.292 159 I C -0.251 175.916 176.117 0.083 0.000 1.144 159 I CA -0.726 60.639 61.300 0.108 0.000 1.038 159 I CB 2.827 40.846 38.000 0.031 0.000 1.244 159 I HN 0.210 nan 8.210 nan 0.000 0.420 160 T N -0.148 114.485 114.554 0.130 0.000 2.853 160 T HA 0.385 4.736 4.350 0.003 0.000 0.311 160 T C -1.067 173.540 174.700 -0.154 0.000 1.307 160 T CA -0.738 61.382 62.100 0.033 0.000 1.019 160 T CB 2.134 70.923 68.868 -0.133 0.000 1.264 160 T HN 0.668 nan 8.240 nan 0.000 0.497 161 D N -0.306 119.807 120.400 -0.478 0.000 2.788 161 D HA 0.167 4.809 4.640 0.003 0.000 0.289 161 D C 0.511 176.607 176.300 -0.340 0.000 1.340 161 D CA -0.426 53.177 54.000 -0.661 0.000 0.831 161 D CB 0.204 40.156 40.800 -1.414 0.000 1.103 161 D HN 0.766 nan 8.370 nan 0.000 0.476 162 E N -0.187 119.893 120.200 -0.200 0.000 2.401 162 E HA -0.065 4.286 4.350 0.003 0.000 0.199 162 E C 1.545 178.088 176.600 -0.094 0.000 1.023 162 E CA 0.452 56.781 56.400 -0.118 0.000 0.859 162 E CB 0.544 30.204 29.700 -0.066 0.000 0.780 162 E HN 0.192 nan 8.360 nan 0.000 0.523 163 V N -0.242 119.609 119.914 -0.105 0.000 2.391 163 V HA -0.008 4.114 4.120 0.003 0.000 0.237 163 V C 0.870 176.914 176.094 -0.084 0.000 1.046 163 V CA 0.992 63.247 62.300 -0.075 0.000 1.053 163 V CB 0.694 32.483 31.823 -0.056 0.000 0.704 163 V HN 0.027 nan 8.190 nan 0.000 0.475 164 T N 0.890 115.376 114.554 -0.112 0.000 2.864 164 T HA 0.328 4.679 4.350 0.003 0.000 0.299 164 T C -0.656 173.949 174.700 -0.158 0.000 1.011 164 T CA -0.276 61.761 62.100 -0.104 0.000 0.975 164 T CB 1.583 70.408 68.868 -0.072 0.000 0.962 164 T HN 0.325 nan 8.240 nan 0.000 0.448 165 E N 1.994 122.107 120.200 -0.144 0.000 2.652 165 E HA 0.280 4.632 4.350 0.003 0.000 0.255 165 E C 1.405 177.913 176.600 -0.153 0.000 0.952 165 E CA 1.725 58.023 56.400 -0.170 0.000 0.947 165 E CB -0.385 29.251 29.700 -0.106 0.000 0.912 165 E HN 0.913 nan 8.360 nan 0.000 0.489 166 G N 4.237 112.910 108.800 -0.213 0.000 2.241 166 G HA2 -0.259 3.703 3.960 0.003 0.000 0.244 166 G HA3 -0.259 3.703 3.960 0.003 0.000 0.244 166 G C -0.019 174.879 174.900 -0.002 0.000 0.998 166 G CA 0.230 45.301 45.100 -0.048 0.000 0.621 166 G HN 0.522 nan 8.290 nan 0.000 0.519 167 Q N 0.762 120.481 119.800 -0.136 0.000 2.655 167 Q HA 0.511 4.853 4.340 0.003 0.000 0.228 167 Q C -0.360 175.557 176.000 -0.138 0.000 1.186 167 Q CA -0.314 55.455 55.803 -0.056 0.000 1.004 167 Q CB -0.028 28.675 28.738 -0.058 0.000 1.242 167 Q HN 0.389 nan 8.270 nan 0.000 0.558 168 F N 1.994 121.966 119.950 0.037 0.000 2.471 168 F HA 0.238 4.766 4.527 0.002 0.000 0.353 168 F C 0.754 176.508 175.800 -0.075 0.000 1.113 168 F CA 0.325 58.341 58.000 0.028 0.000 1.262 168 F CB 0.594 39.682 39.000 0.147 0.000 1.146 168 F HN 0.201 nan 8.300 nan 0.000 0.578 169 M N 3.179 122.795 119.600 0.026 0.000 2.518 169 M HA 0.315 4.796 4.480 0.003 0.000 0.300 169 M C -0.959 175.316 176.300 -0.042 0.000 1.175 169 M CA -1.099 54.160 55.300 -0.069 0.000 0.890 169 M CB 1.750 34.343 32.600 -0.012 0.000 1.710 169 M HN 0.449 nan 8.290 nan 0.000 0.453 170 Y N 0.202 120.577 120.300 0.125 0.000 2.411 170 Y HA 0.144 4.695 4.550 0.002 0.000 0.333 170 Y C 1.724 177.681 175.900 0.094 0.000 1.186 170 Y CA -0.629 57.535 58.100 0.107 0.000 1.381 170 Y CB 0.592 39.108 38.460 0.094 0.000 1.273 170 Y HN 0.555 nan 8.280 nan 0.000 0.546 171 V N -1.353 118.723 119.914 0.271 0.000 2.867 171 V HA -0.192 3.929 4.120 0.003 0.000 0.260 171 V C 1.204 177.382 176.094 0.140 0.000 1.099 171 V CA 1.935 64.349 62.300 0.191 0.000 1.122 171 V CB -1.280 30.663 31.823 0.199 0.000 0.708 171 V HN 0.956 nan 8.190 nan 0.000 0.490 172 T N -2.152 112.496 114.554 0.156 0.000 3.122 172 T HA 0.566 4.918 4.350 0.003 0.000 0.250 172 T C 0.928 175.698 174.700 0.118 0.000 1.067 172 T CA 0.383 62.542 62.100 0.099 0.000 0.966 172 T CB -0.283 68.615 68.868 0.050 0.000 1.002 172 T HN 1.796 nan 8.240 nan 0.000 0.542 173 G N -0.514 108.386 108.800 0.166 0.000 2.697 173 G HA2 0.453 4.414 3.960 0.003 0.000 0.686 173 G HA3 0.453 4.414 3.960 0.003 0.000 0.686 173 G C -0.006 175.031 174.900 0.229 0.000 1.179 173 G CA -0.561 44.630 45.100 0.152 0.000 0.765 173 G HN 1.856 nan 8.290 nan 0.000 0.649 174 G N 0.154 109.060 108.800 0.175 0.000 2.675 174 G HA2 0.321 4.282 3.960 0.003 0.000 0.686 174 G HA3 0.321 4.282 3.960 0.003 0.000 0.686 174 G C -0.182 174.794 174.900 0.126 0.000 1.215 174 G CA 0.115 45.334 45.100 0.199 0.000 0.777 174 G HN 1.178 nan 8.290 nan 0.000 0.638 175 R N -0.198 120.351 120.500 0.081 0.000 2.490 175 R HA 0.469 4.811 4.340 0.003 0.000 0.278 175 R C 0.749 176.985 176.300 -0.106 0.000 1.069 175 R CA -0.818 55.276 56.100 -0.011 0.000 1.080 175 R CB 0.961 31.285 30.300 0.040 0.000 1.030 175 R HN 0.650 nan 8.270 nan 0.000 0.491 176 L N 2.431 123.516 121.223 -0.229 0.000 2.540 176 L HA -0.049 4.292 4.340 0.003 0.000 0.276 176 L C 0.923 177.836 176.870 0.071 0.000 1.212 176 L CA 1.072 55.757 54.840 -0.258 0.000 0.893 176 L CB 0.826 42.861 42.059 -0.039 0.000 1.138 176 L HN 0.884 nan 8.230 nan 0.000 0.491 177 T N 2.393 117.104 114.554 0.261 0.000 3.507 177 T HA 0.133 4.485 4.350 0.003 0.000 0.197 177 T C 0.402 175.228 174.700 0.210 0.000 0.847 177 T CA 0.153 62.400 62.100 0.245 0.000 1.531 177 T CB -0.759 68.285 68.868 0.294 0.000 1.834 177 T HN 0.418 nan 8.240 nan 0.000 0.433 178 Y N 3.518 123.900 120.300 0.138 0.000 2.480 178 Y HA 0.434 4.986 4.550 0.002 0.000 0.338 178 Y C 0.037 175.874 175.900 -0.104 0.000 1.220 178 Y CA -0.126 57.986 58.100 0.020 0.000 1.430 178 Y CB 0.399 38.884 38.460 0.043 0.000 1.311 178 Y HN 0.763 nan 8.280 nan 0.000 0.575 179 S N 3.251 118.238 115.700 -1.187 0.000 2.596 179 S HA 0.428 4.899 4.470 0.003 0.000 0.270 179 S C -1.249 172.138 174.600 -2.023 0.000 1.155 179 S CA -1.008 56.187 58.200 -1.674 0.000 0.827 179 S CB 1.767 64.400 63.200 -0.944 0.000 1.130 179 S HN 0.725 nan 8.310 nan 0.000 0.467 180 N N -0.046 117.171 118.700 -2.472 0.000 2.620 180 N HA 0.302 5.044 4.740 0.003 0.000 0.277 180 N C -1.681 173.189 175.510 -1.068 0.000 1.726 180 N CA -0.442 51.703 53.050 -1.510 0.000 0.840 180 N CB 0.136 37.890 38.487 -1.221 0.000 1.379 180 N HN 0.717 nan 8.380 nan 0.000 0.506 181 W N 1.532 122.448 121.300 -0.639 0.000 2.148 181 W HA 0.173 4.834 4.660 0.001 0.000 0.347 181 W C 1.236 177.653 176.519 -0.169 0.000 1.288 181 W CA -0.335 56.851 57.345 -0.265 0.000 1.252 181 W CB 0.603 29.941 29.460 -0.203 0.000 1.156 181 W HN 0.027 nan 8.180 nan 0.000 0.580 182 K N 2.072 122.613 120.400 0.234 0.000 2.107 182 K HA 0.187 4.508 4.320 0.003 0.000 0.251 182 K C -0.016 176.633 176.600 0.080 0.000 1.012 182 K CA -0.675 55.679 56.287 0.112 0.000 0.920 182 K CB 0.492 33.059 32.500 0.112 0.000 1.033 182 K HN 0.297 nan 8.250 nan 0.000 0.478 183 K N 2.188 122.609 120.400 0.036 0.000 2.489 183 K HA -0.072 4.249 4.320 0.003 0.000 0.278 183 K C -0.579 176.026 176.600 0.008 0.000 1.000 183 K CA 0.594 56.888 56.287 0.013 0.000 1.012 183 K CB 0.165 32.668 32.500 0.005 0.000 0.903 183 K HN 0.701 nan 8.250 nan 0.000 0.485 184 D N 0.654 121.044 120.400 -0.017 0.000 3.028 184 D HA -0.136 4.506 4.640 0.003 0.000 0.207 184 D C -0.536 175.732 176.300 -0.054 0.000 1.100 184 D CA 1.395 55.378 54.000 -0.028 0.000 0.995 184 D CB -0.552 40.247 40.800 -0.002 0.000 1.108 184 D HN 0.529 nan 8.370 nan 0.000 0.421 185 E N 0.051 120.205 120.200 -0.077 0.000 2.256 185 E HA 0.462 4.814 4.350 0.003 0.000 0.267 185 E C -2.314 173.966 176.600 -0.533 0.000 0.892 185 E CA -1.646 54.653 56.400 -0.169 0.000 0.775 185 E CB 1.908 31.635 29.700 0.045 0.000 1.207 185 E HN 0.027 nan 8.360 nan 0.000 0.420 186 P HA 0.150 nan 4.420 nan 0.000 0.279 186 P C -0.064 177.070 177.300 -0.277 0.000 1.239 186 P CA -0.236 62.459 63.100 -0.676 0.000 0.789 186 P CB 0.788 31.901 31.700 -0.979 0.000 0.933 187 N N 0.702 119.338 118.700 -0.106 0.000 2.159 187 N HA -0.020 4.722 4.740 0.003 0.000 0.217 187 N C 0.233 175.748 175.510 0.008 0.000 1.223 187 N CA -0.148 52.879 53.050 -0.038 0.000 0.896 187 N CB -0.782 37.714 38.487 0.014 0.000 1.064 187 N HN 0.309 nan 8.380 nan 0.000 0.518 188 D N 0.898 121.322 120.400 0.040 0.000 2.702 188 D HA -0.297 4.344 4.640 0.003 0.000 0.233 188 D C -0.262 176.080 176.300 0.069 0.000 1.164 188 D CA 0.657 54.692 54.000 0.059 0.000 0.638 188 D CB -1.476 39.333 40.800 0.016 0.000 1.041 188 D HN 0.472 nan 8.370 nan 0.000 0.422 189 H N -0.300 118.776 119.070 0.010 0.000 3.107 189 H HA 0.258 4.815 4.556 0.002 0.000 0.342 189 H C 1.682 177.019 175.328 0.015 0.000 1.076 189 H CA 2.115 58.169 56.048 0.010 0.000 1.356 189 H CB 0.076 29.847 29.762 0.015 0.000 1.281 189 H HN 0.526 nan 8.280 nan 0.000 0.604 190 G N 2.412 111.157 108.800 -0.092 0.000 2.634 190 G HA2 -0.386 3.575 3.960 0.003 0.000 0.309 190 G HA3 -0.386 3.575 3.960 0.003 0.000 0.309 190 G C 1.149 176.066 174.900 0.029 0.000 1.265 190 G CA 1.741 46.880 45.100 0.065 0.000 0.998 190 G HN 1.008 nan 8.290 nan 0.000 0.551 191 S N 0.712 116.448 115.700 0.059 0.000 2.603 191 S HA 0.440 4.911 4.470 0.003 0.000 0.229 191 S C 1.340 175.960 174.600 0.033 0.000 0.972 191 S CA 1.066 59.286 58.200 0.034 0.000 0.935 191 S CB -0.323 62.900 63.200 0.038 0.000 0.769 191 S HN 2.687 nan 8.310 nan 0.000 0.536 192 G N 0.072 108.902 108.800 0.051 0.000 2.535 192 G HA2 0.201 4.163 3.960 0.003 0.000 0.662 192 G HA3 0.201 4.163 3.960 0.003 0.000 0.662 192 G C -1.563 173.379 174.900 0.070 0.000 1.417 192 G CA -1.103 44.023 45.100 0.044 0.000 0.866 192 G HN 0.231 nan 8.290 nan 0.000 0.647 193 E N 0.744 120.990 120.200 0.076 0.000 2.283 193 E HA 0.423 4.775 4.350 0.003 0.000 0.258 193 E C -0.881 175.784 176.600 0.110 0.000 0.893 193 E CA -0.746 55.718 56.400 0.107 0.000 0.798 193 E CB 1.805 31.587 29.700 0.137 0.000 1.242 193 E HN 0.348 nan 8.360 nan 0.000 0.414 194 D N 1.005 121.449 120.400 0.072 0.000 2.469 194 D HA 0.130 4.771 4.640 0.003 0.000 0.213 194 D C -0.060 176.277 176.300 0.061 0.000 1.135 194 D CA 0.129 54.144 54.000 0.026 0.000 0.834 194 D CB 0.444 41.200 40.800 -0.073 0.000 1.009 194 D HN 0.236 nan 8.370 nan 0.000 0.507 195 c N 0.059 118.695 118.600 0.060 0.000 2.423 195 c HA 0.755 5.327 4.570 0.003 0.000 0.378 195 c C 0.091 174.261 174.090 0.135 0.000 1.244 195 c CA -0.583 55.712 56.329 -0.057 0.000 1.978 195 c CB 1.950 44.332 42.510 -0.214 0.000 2.252 195 c HN -0.077 nan 8.230 nan 0.000 0.526 196 V N 1.161 121.103 119.914 0.046 0.000 2.760 196 V HA 0.662 4.784 4.120 0.003 0.000 0.309 196 V C -0.206 175.791 176.094 -0.161 0.000 1.077 196 V CA -0.323 61.951 62.300 -0.043 0.000 0.910 196 V CB 2.047 33.728 31.823 -0.236 0.000 1.008 196 V HN 1.035 nan 8.190 nan 0.000 0.424 197 T N 1.690 116.080 114.554 -0.274 0.000 2.863 197 T HA 0.732 5.083 4.350 0.003 0.000 0.285 197 T C -0.584 173.897 174.700 -0.366 0.000 1.009 197 T CA -0.499 61.350 62.100 -0.417 0.000 0.989 197 T CB 1.958 70.415 68.868 -0.686 0.000 1.004 197 T HN 0.632 nan 8.240 nan 0.000 0.455 198 I N 4.355 124.710 120.570 -0.358 0.000 2.342 198 I HA 0.515 4.686 4.170 0.003 0.000 0.291 198 I C 0.326 176.366 176.117 -0.127 0.000 1.010 198 I CA -0.554 60.607 61.300 -0.232 0.000 1.308 198 I CB 0.445 38.310 38.000 -0.226 0.000 1.400 198 I HN 0.779 nan 8.210 nan 0.000 0.488 199 V N 3.430 123.322 119.914 -0.037 0.000 5.546 199 V HA 0.525 4.647 4.120 0.003 0.000 0.279 199 V C -0.306 175.789 176.094 0.003 0.000 1.521 199 V CA -0.546 61.735 62.300 -0.031 0.000 0.732 199 V CB 0.064 31.872 31.823 -0.026 0.000 1.397 199 V HN 0.651 nan 8.190 nan 0.000 0.420 200 D N 1.120 121.525 120.400 0.008 0.000 2.455 200 D HA 0.277 4.919 4.640 0.003 0.000 0.241 200 D C 0.226 176.538 176.300 0.020 0.000 1.138 200 D CA 1.340 55.347 54.000 0.012 0.000 0.877 200 D CB -0.221 40.584 40.800 0.010 0.000 1.187 200 D HN 0.766 nan 8.370 nan 0.000 0.451 201 N N 1.444 120.154 118.700 0.017 0.000 2.828 201 N HA -0.199 4.542 4.740 0.003 0.000 0.248 201 N C 1.022 176.550 175.510 0.031 0.000 1.044 201 N CA 1.277 54.338 53.050 0.019 0.000 0.851 201 N CB -1.207 37.289 38.487 0.014 0.000 1.136 201 N HN 0.775 nan 8.380 nan 0.000 0.572 202 G N -1.801 107.026 108.800 0.045 0.000 2.179 202 G HA2 -0.329 3.632 3.960 0.003 0.000 0.260 202 G HA3 -0.329 3.632 3.960 0.003 0.000 0.260 202 G C 0.117 175.111 174.900 0.157 0.000 0.977 202 G CA 0.483 45.635 45.100 0.086 0.000 0.641 202 G HN 0.431 nan 8.290 nan 0.000 0.533 203 L N -0.762 120.527 121.223 0.111 0.000 2.472 203 L HA 0.515 4.856 4.340 0.003 0.000 0.260 203 L C 0.803 177.854 176.870 0.301 0.000 1.209 203 L CA -0.624 54.285 54.840 0.115 0.000 0.817 203 L CB 0.272 42.364 42.059 0.056 0.000 1.106 203 L HN 0.116 nan 8.230 nan 0.000 0.479 204 W N 0.782 122.015 121.300 -0.112 0.000 2.578 204 W HA 0.453 5.116 4.660 0.004 0.000 0.353 204 W C -0.129 176.439 176.519 0.082 0.000 1.088 204 W CA -0.912 56.342 57.345 -0.152 0.000 1.235 204 W CB 0.707 29.839 29.460 -0.547 0.000 1.362 204 W HN 0.334 nan 8.180 nan 0.000 0.592 205 N N 1.384 120.270 118.700 0.309 0.000 2.455 205 N HA 0.143 4.885 4.740 0.003 0.000 0.285 205 N C -1.559 174.108 175.510 0.263 0.000 1.080 205 N CA -0.470 52.753 53.050 0.289 0.000 0.932 205 N CB 1.173 39.722 38.487 0.103 0.000 1.610 205 N HN 0.329 nan 8.380 nan 0.000 0.493 206 D N 2.467 123.056 120.400 0.314 0.000 2.345 206 D HA 0.397 5.038 4.640 0.003 0.000 0.247 206 D C -0.218 176.169 176.300 0.146 0.000 1.108 206 D CA -0.030 54.124 54.000 0.255 0.000 0.894 206 D CB 1.234 42.193 40.800 0.264 0.000 1.203 206 D HN 0.464 nan 8.370 nan 0.000 0.430 207 I N -0.255 120.399 120.570 0.140 0.000 3.102 207 I HA 0.251 4.423 4.170 0.003 0.000 0.310 207 I C -0.664 175.557 176.117 0.174 0.000 1.246 207 I CA -0.695 60.678 61.300 0.123 0.000 0.979 207 I CB 2.247 40.278 38.000 0.050 0.000 1.267 207 I HN 0.436 nan 8.210 nan 0.000 0.451 208 S N 2.453 118.258 115.700 0.175 0.000 2.549 208 S HA 0.036 4.508 4.470 0.003 0.000 0.286 208 S C 1.128 175.869 174.600 0.234 0.000 1.314 208 S CA -0.105 58.194 58.200 0.165 0.000 1.062 208 S CB 0.198 63.483 63.200 0.143 0.000 0.865 208 S HN 0.746 nan 8.310 nan 0.000 0.498 209 c N 4.049 122.729 118.600 0.133 0.000 2.437 209 c HA 0.031 4.602 4.570 0.003 0.000 0.283 209 c C 2.386 176.556 174.090 0.133 0.000 1.424 209 c CA 0.098 56.469 56.329 0.070 0.000 1.782 209 c CB -1.413 41.082 42.510 -0.025 0.000 1.833 209 c HN 0.853 nan 8.230 nan 0.000 0.532 210 Q N 1.039 120.931 119.800 0.153 0.000 2.389 210 Q HA 0.280 4.621 4.340 0.003 0.000 0.204 210 Q C 1.173 177.285 176.000 0.188 0.000 0.944 210 Q CA 0.539 56.425 55.803 0.137 0.000 0.908 210 Q CB -0.343 28.451 28.738 0.093 0.000 1.002 210 Q HN 0.665 nan 8.270 nan 0.000 0.493 211 A N 0.158 123.143 122.820 0.276 0.000 2.406 211 A HA 0.386 4.707 4.320 0.003 0.000 0.243 211 A C -0.016 177.750 177.584 0.304 0.000 1.082 211 A CA -0.243 51.937 52.037 0.239 0.000 0.786 211 A CB 0.441 19.608 19.000 0.279 0.000 1.029 211 A HN 0.140 nan 8.150 nan 0.000 0.495 212 S N 1.187 116.882 115.700 -0.008 0.000 2.442 212 S HA 0.597 5.069 4.470 0.003 0.000 0.297 212 S C -0.486 173.836 174.600 -0.464 0.000 1.131 212 S CA -0.433 57.752 58.200 -0.024 0.000 1.092 212 S CB 0.240 63.416 63.200 -0.041 0.000 0.998 212 S HN 0.697 nan 8.310 nan 0.000 0.478 213 H N 0.325 119.424 119.070 0.048 0.000 2.977 213 H HA 0.318 4.876 4.556 0.003 0.000 0.350 213 H C -0.336 174.982 175.328 -0.017 0.000 1.238 213 H CA -0.655 55.272 56.048 -0.201 0.000 1.124 213 H CB 1.172 30.453 29.762 -0.802 0.000 1.866 213 H HN 0.406 nan 8.280 nan 0.000 0.550 214 T N 1.376 115.979 114.554 0.082 0.000 2.934 214 T HA 0.235 4.587 4.350 0.003 0.000 0.306 214 T C 0.458 175.228 174.700 0.117 0.000 1.042 214 T CA -0.099 62.052 62.100 0.085 0.000 1.145 214 T CB 0.100 69.003 68.868 0.058 0.000 0.982 214 T HN 0.548 nan 8.240 nan 0.000 0.544 215 A N 3.675 126.552 122.820 0.095 0.000 2.302 215 A HA 0.576 4.897 4.320 0.003 0.000 0.295 215 A C -0.277 177.315 177.584 0.013 0.000 1.235 215 A CA -0.554 51.530 52.037 0.078 0.000 0.876 215 A CB 0.275 19.305 19.000 0.049 0.000 1.133 215 A HN 0.683 nan 8.150 nan 0.000 0.533 216 V N 2.916 122.835 119.914 0.008 0.000 2.525 216 V HA 0.317 4.438 4.120 0.003 0.000 0.299 216 V C -0.224 175.850 176.094 -0.034 0.000 1.034 216 V CA -0.624 61.659 62.300 -0.029 0.000 0.863 216 V CB 1.209 33.002 31.823 -0.050 0.000 0.999 216 V HN 1.040 nan 8.190 nan 0.000 0.423 217 c N 3.765 122.326 118.600 -0.066 0.000 2.399 217 c HA 0.824 5.396 4.570 0.003 0.000 0.348 217 c C 0.135 174.090 174.090 -0.224 0.000 1.183 217 c CA -0.663 55.555 56.329 -0.186 0.000 2.023 217 c CB 1.282 43.636 42.510 -0.260 0.000 2.361 217 c HN 1.025 nan 8.230 nan 0.000 0.521 218 E N 0.393 120.338 120.200 -0.425 0.000 2.288 218 E HA 0.757 5.109 4.350 0.003 0.000 0.268 218 E C -1.879 174.247 176.600 -0.790 0.000 0.885 218 E CA -0.409 55.752 56.400 -0.398 0.000 0.767 218 E CB 1.345 30.989 29.700 -0.092 0.000 1.220 218 E HN 0.485 nan 8.360 nan 0.000 0.427 219 F N 1.200 121.066 119.950 -0.139 0.000 2.563 219 F HA 0.454 4.982 4.527 0.002 0.000 0.316 219 F C -2.150 173.619 175.800 -0.051 0.000 1.076 219 F CA -2.436 55.551 58.000 -0.021 0.000 0.921 219 F CB 1.888 40.967 39.000 0.131 0.000 1.209 219 F HN 0.335 nan 8.300 nan 0.000 0.462 220 P HA 0.096 nan 4.420 nan 0.000 0.268 220 P C -0.531 176.794 177.300 0.041 0.000 1.208 220 P CA -0.070 63.055 63.100 0.041 0.000 0.777 220 P CB 0.668 32.396 31.700 0.047 0.000 0.875 221 A N 0.000 122.817 122.820 -0.005 0.000 2.254 221 A HA 0.000 4.322 4.320 0.003 0.000 0.244 221 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 221 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486