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 1kx1_1_D 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 0.000 177.582 177.584 -0.003 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 1.441 122.010 120.570 -0.002 0.000 3.441 74 I HA -0.061 4.109 4.170 0.000 0.000 0.316 74 I C 1.259 177.374 176.117 -0.003 0.000 1.214 74 I CA 1.219 62.517 61.300 -0.002 0.000 1.226 74 I CB -0.500 37.498 38.000 -0.002 0.000 0.993 74 I HN 0.546 nan 8.210 nan 0.000 0.563 75 E N -0.678 119.520 120.200 -0.003 0.000 2.475 75 E HA 0.013 4.363 4.350 0.000 0.000 0.205 75 E C 1.992 178.590 176.600 -0.003 0.000 0.822 75 E CA 0.205 56.603 56.400 -0.003 0.000 1.240 75 E CB 0.234 29.933 29.700 -0.003 0.000 1.222 75 E HN 0.184 nan 8.360 nan 0.000 0.581 76 V N 2.430 122.342 119.914 -0.003 0.000 2.427 76 V HA -0.226 3.894 4.120 0.000 0.000 0.248 76 V C 2.022 178.114 176.094 -0.004 0.000 1.051 76 V CA 1.725 64.023 62.300 -0.003 0.000 1.048 76 V CB -0.460 31.361 31.823 -0.003 0.000 0.666 76 V HN 0.156 nan 8.190 nan 0.000 0.456 77 K N 0.067 120.465 120.400 -0.003 0.000 2.103 77 K HA -0.192 4.128 4.320 0.000 0.000 0.207 77 K C 2.158 178.756 176.600 -0.004 0.000 1.048 77 K CA 1.667 57.952 56.287 -0.004 0.000 0.930 77 K CB -0.390 32.108 32.500 -0.003 0.000 0.716 77 K HN 0.404 nan 8.250 nan 0.000 0.444 78 L N 0.291 121.511 121.223 -0.004 0.000 2.201 78 L HA -0.136 4.204 4.340 0.000 0.000 0.212 78 L C 2.201 179.068 176.870 -0.004 0.000 1.105 78 L CA 0.963 55.800 54.840 -0.004 0.000 0.775 78 L CB -0.170 41.887 42.059 -0.004 0.000 0.913 78 L HN 0.141 nan 8.230 nan 0.000 0.440 79 A N 0.128 122.945 122.820 -0.004 0.000 1.855 79 A HA -0.170 4.150 4.320 0.000 0.000 0.213 79 A C 1.869 179.450 177.584 -0.005 0.000 1.195 79 A CA 1.580 53.614 52.037 -0.005 0.000 0.610 79 A CB -0.656 18.341 19.000 -0.004 0.000 0.837 79 A HN 0.511 nan 8.150 nan 0.000 0.444 80 N N -0.050 118.647 118.700 -0.005 0.000 2.149 80 N HA -0.119 4.621 4.740 0.000 0.000 0.188 80 N C 1.599 177.105 175.510 -0.006 0.000 1.019 80 N CA 1.704 54.751 53.050 -0.005 0.000 0.857 80 N CB -0.429 38.055 38.487 -0.005 0.000 0.997 80 N HN 0.466 nan 8.380 nan 0.000 0.426 81 M N 0.309 119.906 119.600 -0.006 0.000 2.446 81 M HA -0.093 4.387 4.480 0.000 0.000 0.263 81 M C 1.369 177.665 176.300 -0.007 0.000 1.066 81 M CA 1.074 56.370 55.300 -0.006 0.000 1.087 81 M CB -0.096 32.501 32.600 -0.005 0.000 1.406 81 M HN 0.257 nan 8.290 nan 0.000 0.459 82 E N 0.294 120.490 120.200 -0.006 0.000 2.051 82 E HA -0.084 4.266 4.350 0.000 0.000 0.189 82 E C 2.116 178.711 176.600 -0.008 0.000 0.979 82 E CA 1.058 57.454 56.400 -0.007 0.000 0.803 82 E CB -0.033 29.664 29.700 -0.006 0.000 0.761 82 E HN 0.486 nan 8.360 nan 0.000 0.451 83 A N 1.586 124.402 122.820 -0.008 0.000 2.019 83 A HA -0.196 4.124 4.320 0.000 0.000 0.219 83 A C 1.935 179.514 177.584 -0.009 0.000 1.164 83 A CA 1.164 53.197 52.037 -0.008 0.000 0.644 83 A CB -0.236 18.759 19.000 -0.008 0.000 0.805 83 A HN 0.088 nan 8.150 nan 0.000 0.449 84 E N 0.090 120.285 120.200 -0.009 0.000 2.047 84 E HA -0.103 4.247 4.350 0.000 0.000 0.191 84 E C 1.936 178.530 176.600 -0.011 0.000 0.987 84 E CA 1.039 57.433 56.400 -0.009 0.000 0.799 84 E CB -0.393 29.302 29.700 -0.008 0.000 0.752 84 E HN 0.723 nan 8.360 nan 0.000 0.449 85 I N 1.359 121.923 120.570 -0.010 0.000 2.567 85 I HA -0.248 3.922 4.170 0.000 0.000 0.257 85 I C 1.822 177.932 176.117 -0.013 0.000 1.184 85 I CA 0.828 62.121 61.300 -0.011 0.000 1.451 85 I CB -0.343 37.651 38.000 -0.010 0.000 1.089 85 I HN 0.121 nan 8.210 nan 0.000 0.441 86 N N -0.112 118.581 118.700 -0.012 0.000 2.197 86 N HA -0.096 4.644 4.740 0.000 0.000 0.184 86 N C 1.727 177.229 175.510 -0.015 0.000 1.030 86 N CA 1.288 54.330 53.050 -0.013 0.000 0.851 86 N CB 0.029 38.509 38.487 -0.011 0.000 1.003 86 N HN 0.126 nan 8.380 nan 0.000 0.430 87 T N 1.731 116.277 114.554 -0.014 0.000 2.759 87 T HA -0.124 4.226 4.350 0.000 0.000 0.269 87 T C 1.812 176.501 174.700 -0.018 0.000 1.042 87 T CA 0.805 62.896 62.100 -0.015 0.000 1.140 87 T CB -0.236 68.624 68.868 -0.013 0.000 0.864 87 T HN 0.046 nan 8.240 nan 0.000 0.455 88 L N 1.192 122.405 121.223 -0.017 0.000 1.948 88 L HA -0.034 4.306 4.340 0.000 0.000 0.212 88 L C 2.370 179.225 176.870 -0.024 0.000 1.074 88 L CA 1.840 56.667 54.840 -0.020 0.000 0.753 88 L CB -0.622 41.426 42.059 -0.018 0.000 0.888 88 L HN 0.110 nan 8.230 nan 0.000 0.432 89 K N -1.214 119.172 120.400 -0.023 0.000 2.127 89 K HA -0.273 4.047 4.320 0.000 0.000 0.212 89 K C 2.343 178.927 176.600 -0.028 0.000 1.050 89 K CA 1.892 58.164 56.287 -0.025 0.000 0.929 89 K CB -0.489 31.999 32.500 -0.020 0.000 0.715 89 K HN 0.351 nan 8.250 nan 0.000 0.457 90 S N 0.566 116.251 115.700 -0.025 0.000 2.368 90 S HA -0.108 4.362 4.470 0.000 0.000 0.224 90 S C 1.678 176.259 174.600 -0.031 0.000 1.029 90 S CA 1.254 59.439 58.200 -0.026 0.000 0.988 90 S CB 0.076 63.263 63.200 -0.022 0.000 0.838 90 S HN 0.227 nan 8.310 nan 0.000 0.462 91 K N 0.458 120.839 120.400 -0.030 0.000 2.057 91 K HA -0.014 4.306 4.320 0.000 0.000 0.206 91 K C 2.055 178.627 176.600 -0.047 0.000 1.050 91 K CA 1.146 57.413 56.287 -0.033 0.000 0.935 91 K CB -0.386 32.098 32.500 -0.027 0.000 0.715 91 K HN 0.277 nan 8.250 nan 0.000 0.439 92 L N 2.123 123.316 121.223 -0.051 0.000 2.083 92 L HA -0.173 4.167 4.340 0.000 0.000 0.209 92 L C 2.238 179.058 176.870 -0.082 0.000 1.083 92 L CA 1.791 56.588 54.840 -0.072 0.000 0.752 92 L CB -0.411 41.610 42.059 -0.064 0.000 0.899 92 L HN 0.203 nan 8.230 nan 0.000 0.433 93 E N -0.722 119.442 120.200 -0.060 0.000 2.051 93 E HA -0.237 4.113 4.350 0.000 0.000 0.192 93 E C 2.182 178.746 176.600 -0.060 0.000 0.991 93 E CA 1.328 57.694 56.400 -0.056 0.000 0.799 93 E CB -0.268 29.408 29.700 -0.040 0.000 0.748 93 E HN 0.473 nan 8.360 nan 0.000 0.449 94 L N 1.234 122.425 121.223 -0.053 0.000 2.079 94 L HA -0.153 4.187 4.340 0.000 0.000 0.210 94 L C 2.139 178.980 176.870 -0.048 0.000 1.081 94 L CA 2.016 56.827 54.840 -0.048 0.000 0.752 94 L CB -1.192 40.843 42.059 -0.040 0.000 0.896 94 L HN 0.219 nan 8.230 nan 0.000 0.433 95 T N 0.048 114.559 114.554 -0.073 0.000 2.881 95 T HA -0.149 4.201 4.350 0.000 0.000 0.270 95 T C 1.653 176.227 174.700 -0.209 0.000 1.068 95 T CA 1.653 63.688 62.100 -0.108 0.000 1.131 95 T CB -0.247 68.524 68.868 -0.161 0.000 0.871 95 T HN 0.517 nan 8.240 nan 0.000 0.479 96 N N 0.093 118.685 118.700 -0.181 0.000 2.300 96 N HA 0.022 4.762 4.740 0.000 0.000 0.179 96 N C 1.949 177.437 175.510 -0.037 0.000 1.016 96 N CA 0.553 53.508 53.050 -0.158 0.000 0.876 96 N CB 0.164 38.578 38.487 -0.123 0.000 0.979 96 N HN 0.335 nan 8.380 nan 0.000 0.432 97 K N 0.860 121.241 120.400 -0.032 0.000 2.001 97 K HA -0.101 4.219 4.320 0.000 0.000 0.208 97 K C 1.943 178.558 176.600 0.024 0.000 1.048 97 K CA 0.808 57.082 56.287 -0.022 0.000 0.932 97 K CB -0.278 32.194 32.500 -0.046 0.000 0.715 97 K HN 0.053 nan 8.250 nan 0.000 0.437 98 L N 1.126 122.377 121.223 0.047 0.000 2.127 98 L HA -0.190 4.150 4.340 0.000 0.000 0.211 98 L C 1.987 178.982 176.870 0.208 0.000 1.089 98 L CA 1.931 56.837 54.840 0.111 0.000 0.757 98 L CB -0.540 41.580 42.059 0.103 0.000 0.899 98 L HN 0.182 nan 8.230 nan 0.000 0.434 99 H N -0.375 118.702 119.070 0.012 0.000 2.293 99 H HA 0.013 4.569 4.556 0.000 0.000 0.300 99 H C 2.228 177.536 175.328 -0.034 0.000 1.082 99 H CA 1.623 57.670 56.048 -0.001 0.000 1.308 99 H CB -0.608 29.142 29.762 -0.020 0.000 1.375 99 H HN 0.475 nan 8.280 nan 0.000 0.495 100 A N 0.167 123.004 122.820 0.027 0.000 1.933 100 A HA -0.188 4.132 4.320 0.000 0.000 0.218 100 A C 2.246 179.695 177.584 -0.226 0.000 1.175 100 A CA 1.499 53.371 52.037 -0.274 0.000 0.628 100 A CB -1.041 17.677 19.000 -0.470 0.000 0.814 100 A HN 0.430 nan 8.150 nan 0.000 0.444 101 F N 2.054 121.885 119.950 -0.197 0.000 2.095 101 F HA -0.215 4.313 4.527 0.000 0.000 0.298 101 F C 2.759 178.495 175.800 -0.108 0.000 1.104 101 F CA 2.089 60.002 58.000 -0.144 0.000 1.232 101 F CB -0.473 38.475 39.000 -0.087 0.000 0.987 101 F HN 0.316 nan 8.300 nan 0.000 0.475 102 S N -0.300 115.378 115.700 -0.037 0.000 2.428 102 S HA -0.184 4.287 4.470 0.000 0.000 0.230 102 S C 1.917 176.438 174.600 -0.132 0.000 1.014 102 S CA 1.149 59.270 58.200 -0.131 0.000 0.957 102 S CB -0.753 62.414 63.200 -0.055 0.000 0.784 102 S HN 0.521 nan 8.310 nan 0.000 0.499 103 M N 0.832 120.373 119.600 -0.098 0.000 2.618 103 M HA 0.217 4.697 4.480 0.000 0.000 0.240 103 M C 1.667 177.963 176.300 -0.007 0.000 1.123 103 M CA 0.702 55.995 55.300 -0.013 0.000 1.060 103 M CB 0.041 32.697 32.600 0.095 0.000 1.535 103 M HN 0.690 nan 8.290 nan 0.000 0.507 104 G N 0.939 109.659 108.800 -0.134 0.000 2.213 104 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 104 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 104 G C 0.265 175.097 174.900 -0.113 0.000 0.992 104 G CA 0.018 45.052 45.100 -0.109 0.000 0.632 104 G HN 0.452 nan 8.290 nan 0.000 0.511 105 K N 1.447 121.690 120.400 -0.262 0.000 2.504 105 K HA 0.166 4.486 4.320 0.000 0.000 0.278 105 K C 0.141 176.665 176.600 -0.126 0.000 1.025 105 K CA 0.427 56.517 56.287 -0.327 0.000 1.093 105 K CB 0.286 32.208 32.500 -0.964 0.000 0.873 105 K HN 0.066 nan 8.250 nan 0.000 0.483 106 K N 2.749 123.137 120.400 -0.020 0.000 2.130 106 K HA 0.122 4.442 4.320 0.000 0.000 0.268 106 K C -0.411 176.206 176.600 0.029 0.000 0.983 106 K CA -0.491 55.807 56.287 0.019 0.000 0.893 106 K CB 1.677 34.203 32.500 0.043 0.000 1.066 106 K HN 0.616 nan 8.250 nan 0.000 0.450 107 S N 1.085 116.811 115.700 0.043 0.000 3.480 107 S HA -0.031 4.439 4.470 0.000 0.000 0.411 107 S C 1.213 175.832 174.600 0.031 0.000 1.164 107 S CA 1.192 59.413 58.200 0.037 0.000 1.084 107 S CB -0.749 62.475 63.200 0.039 0.000 0.759 107 S HN 0.855 nan 8.310 nan 0.000 0.515 108 G N 3.212 112.028 108.800 0.027 0.000 2.203 108 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 108 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 108 G C -0.147 174.777 174.900 0.041 0.000 1.012 108 G CA 0.478 45.597 45.100 0.031 0.000 0.749 108 G HN 0.629 nan 8.290 nan 0.000 0.512 109 K N 0.230 120.661 120.400 0.052 0.000 2.324 109 K HA 0.389 4.709 4.320 0.000 0.000 0.253 109 K C 0.642 177.297 176.600 0.091 0.000 0.932 109 K CA -0.906 55.418 56.287 0.062 0.000 0.799 109 K CB 1.932 34.471 32.500 0.065 0.000 1.154 109 K HN 0.420 nan 8.250 nan 0.000 0.425 110 K N 2.020 122.448 120.400 0.047 0.000 2.344 110 K HA 0.140 4.460 4.320 0.000 0.000 0.260 110 K C -0.482 176.072 176.600 -0.076 0.000 0.988 110 K CA 0.085 56.365 56.287 -0.012 0.000 0.909 110 K CB 0.134 32.537 32.500 -0.162 0.000 0.968 110 K HN 0.520 nan 8.250 nan 0.000 0.505 111 F N -1.614 118.054 119.950 -0.470 0.000 2.613 111 F HA 0.629 5.156 4.527 -0.000 0.000 0.310 111 F C -1.521 173.829 175.800 -0.751 0.000 1.085 111 F CA -1.581 56.097 58.000 -0.537 0.000 0.945 111 F CB 1.070 39.994 39.000 -0.127 0.000 1.298 111 F HN 0.285 nan 8.300 nan 0.000 0.455 112 F N 1.477 121.479 119.950 0.086 0.000 2.458 112 F HA 0.816 5.343 4.527 0.000 0.000 0.330 112 F C -0.373 175.482 175.800 0.092 0.000 1.082 112 F CA -1.255 56.726 58.000 -0.032 0.000 0.995 112 F CB 1.972 40.960 39.000 -0.019 0.000 1.170 112 F HN 0.407 nan 8.300 nan 0.000 0.478 113 V N 0.525 120.558 119.914 0.198 0.000 3.049 113 V HA 0.776 4.896 4.120 0.000 0.000 0.309 113 V C -0.573 175.573 176.094 0.086 0.000 1.148 113 V CA -0.650 61.766 62.300 0.193 0.000 0.990 113 V CB 2.240 34.236 31.823 0.287 0.000 1.039 113 V HN 0.877 nan 8.190 nan 0.000 0.430 114 T N 0.932 115.471 114.554 -0.026 0.000 2.853 114 T HA 0.381 4.731 4.350 0.000 0.000 0.311 114 T C -0.202 174.312 174.700 -0.311 0.000 1.307 114 T CA -0.146 61.860 62.100 -0.157 0.000 1.019 114 T CB 1.667 70.395 68.868 -0.233 0.000 1.264 114 T HN 0.907 nan 8.240 nan 0.000 0.497 115 N N 1.156 119.721 118.700 -0.224 0.000 2.205 115 N HA 0.100 4.840 4.740 0.000 0.000 0.201 115 N C 0.118 175.597 175.510 -0.050 0.000 1.128 115 N CA 0.077 53.055 53.050 -0.120 0.000 0.867 115 N CB -0.297 38.191 38.487 0.001 0.000 0.996 115 N HN 0.809 nan 8.380 nan 0.000 0.503 116 H N -0.793 118.309 119.070 0.053 0.000 2.880 116 H HA -0.143 4.413 4.556 0.000 0.000 0.304 116 H C -0.971 174.382 175.328 0.042 0.000 1.259 116 H CA 0.883 56.958 56.048 0.045 0.000 1.153 116 H CB -1.976 27.806 29.762 0.034 0.000 1.395 116 H HN 0.604 nan 8.280 nan 0.000 0.420 117 E N 1.736 122.000 120.200 0.106 0.000 2.073 117 E HA 0.216 4.566 4.350 0.000 0.000 0.269 117 E C 0.148 176.804 176.600 0.092 0.000 0.917 117 E CA -0.856 55.596 56.400 0.087 0.000 0.757 117 E CB 0.715 30.451 29.700 0.061 0.000 1.111 117 E HN 0.149 nan 8.360 nan 0.000 0.410 118 R N 4.386 124.936 120.500 0.083 0.000 2.590 118 R HA 0.319 4.659 4.340 0.000 0.000 0.274 118 R C 0.342 176.702 176.300 0.101 0.000 1.061 118 R CA 0.246 56.401 56.100 0.090 0.000 1.081 118 R CB 0.213 30.523 30.300 0.016 0.000 0.984 118 R HN 0.679 nan 8.270 nan 0.000 0.448 119 M N -0.855 118.847 119.600 0.171 0.000 2.853 119 M HA 0.408 4.888 4.480 0.000 0.000 0.273 119 M C -3.080 173.332 176.300 0.187 0.000 1.128 119 M CA -2.123 53.253 55.300 0.128 0.000 0.814 119 M CB 2.146 34.784 32.600 0.063 0.000 1.667 119 M HN 0.083 nan 8.290 nan 0.000 0.519 120 P HA 0.110 nan 4.420 nan 0.000 0.271 120 P C -0.050 177.119 177.300 -0.218 0.000 1.238 120 P CA -0.212 62.913 63.100 0.042 0.000 0.794 120 P CB 0.284 32.001 31.700 0.027 0.000 0.959 121 F N 1.238 120.784 119.950 -0.672 0.000 2.102 121 F HA -0.216 4.311 4.527 0.000 0.000 0.298 121 F C 2.165 177.738 175.800 -0.378 0.000 1.105 121 F CA 2.094 59.578 58.000 -0.861 0.000 1.239 121 F CB -1.034 37.489 39.000 -0.796 0.000 0.991 121 F HN 0.180 nan 8.300 nan 0.000 0.474 122 S N 0.823 116.369 115.700 -0.256 0.000 2.380 122 S HA -0.267 4.203 4.470 0.000 0.000 0.229 122 S C 1.960 176.400 174.600 -0.268 0.000 1.043 122 S CA 1.598 59.648 58.200 -0.251 0.000 1.038 122 S CB -0.449 62.695 63.200 -0.093 0.000 0.872 122 S HN 0.320 nan 8.310 nan 0.000 0.456 123 K N 1.213 121.492 120.400 -0.201 0.000 1.985 123 K HA 0.022 4.342 4.320 0.000 0.000 0.210 123 K C 2.251 178.735 176.600 -0.194 0.000 1.047 123 K CA 1.031 57.229 56.287 -0.148 0.000 0.932 123 K CB -1.339 31.111 32.500 -0.083 0.000 0.716 123 K HN 0.348 nan 8.250 nan 0.000 0.439 124 V N 2.387 122.151 119.914 -0.250 0.000 2.439 124 V HA -0.267 3.853 4.120 0.000 0.000 0.253 124 V C 2.415 178.318 176.094 -0.318 0.000 1.074 124 V CA 1.728 63.881 62.300 -0.245 0.000 1.076 124 V CB -0.485 31.187 31.823 -0.251 0.000 0.664 124 V HN 0.329 nan 8.190 nan 0.000 0.461 125 K N 0.095 120.209 120.400 -0.476 0.000 1.991 125 K HA -0.052 4.268 4.320 0.000 0.000 0.207 125 K C 2.404 178.870 176.600 -0.224 0.000 1.045 125 K CA 1.402 57.442 56.287 -0.412 0.000 0.937 125 K CB -0.451 31.741 32.500 -0.514 0.000 0.720 125 K HN 0.457 nan 8.250 nan 0.000 0.438 126 A N 2.194 124.902 122.820 -0.186 0.000 1.940 126 A HA -0.166 4.154 4.320 0.000 0.000 0.219 126 A C 2.044 179.578 177.584 -0.084 0.000 1.176 126 A CA 1.041 53.011 52.037 -0.112 0.000 0.631 126 A CB -0.555 18.390 19.000 -0.092 0.000 0.814 126 A HN 0.219 nan 8.150 nan 0.000 0.446 127 L N 0.341 121.509 121.223 -0.093 0.000 1.943 127 L HA -0.205 4.135 4.340 0.000 0.000 0.215 127 L C 2.495 179.344 176.870 -0.035 0.000 1.074 127 L CA 2.698 57.506 54.840 -0.054 0.000 0.759 127 L CB -1.623 40.403 42.059 -0.054 0.000 0.888 127 L HN 0.516 nan 8.230 nan 0.000 0.433 128 c N -0.431 118.132 118.600 -0.062 0.000 2.403 128 c HA -0.155 4.415 4.570 0.000 0.000 0.279 128 c C 3.294 177.371 174.090 -0.021 0.000 1.269 128 c CA 1.243 57.544 56.329 -0.048 0.000 1.774 128 c CB -1.225 41.207 42.510 -0.129 0.000 1.993 128 c HN 0.715 nan 8.230 nan 0.000 0.496 129 S N -0.163 115.509 115.700 -0.046 0.000 2.368 129 S HA -0.173 4.297 4.470 0.000 0.000 0.224 129 S C 1.945 176.547 174.600 0.003 0.000 1.029 129 S CA 1.444 59.628 58.200 -0.027 0.000 0.988 129 S CB -0.363 62.809 63.200 -0.047 0.000 0.838 129 S HN 0.728 nan 8.310 nan 0.000 0.462 130 E N 0.175 120.375 120.200 -0.000 0.000 2.153 130 E HA -0.087 4.263 4.350 0.000 0.000 0.194 130 E C 1.512 178.131 176.600 0.032 0.000 0.988 130 E CA 0.927 57.333 56.400 0.009 0.000 0.811 130 E CB -0.080 29.620 29.700 0.002 0.000 0.746 130 E HN 0.535 nan 8.360 nan 0.000 0.466 131 L N -0.444 120.819 121.223 0.066 0.000 2.591 131 L HA 0.147 4.487 4.340 0.000 0.000 0.228 131 L C 0.893 177.854 176.870 0.152 0.000 1.133 131 L CA -0.020 54.883 54.840 0.105 0.000 0.880 131 L CB 0.092 42.266 42.059 0.192 0.000 1.033 131 L HN 0.076 nan 8.230 nan 0.000 0.450 132 R N 0.247 120.820 120.500 0.122 0.000 3.654 132 R HA -0.137 4.203 4.340 0.000 0.000 0.302 132 R C 0.068 176.489 176.300 0.201 0.000 1.166 132 R CA 0.706 56.875 56.100 0.115 0.000 0.810 132 R CB -1.580 28.767 30.300 0.080 0.000 1.323 132 R HN 0.508 nan 8.270 nan 0.000 0.478 133 G N -2.074 106.833 108.800 0.178 0.000 3.257 133 G HA2 0.769 4.729 3.960 0.000 0.000 0.205 133 G HA3 0.769 4.729 3.960 0.000 0.000 0.205 133 G C -0.639 174.127 174.900 -0.224 0.000 1.234 133 G CA 0.198 45.235 45.100 -0.104 0.000 0.918 133 G HN 0.436 nan 8.290 nan 0.000 0.602 134 T N -2.912 111.407 114.554 -0.393 0.000 2.843 134 T HA 0.542 4.892 4.350 0.000 0.000 0.302 134 T C -0.640 173.931 174.700 -0.214 0.000 1.232 134 T CA -0.618 61.346 62.100 -0.226 0.000 1.009 134 T CB 1.308 70.089 68.868 -0.145 0.000 1.254 134 T HN 0.610 nan 8.240 nan 0.000 0.504 135 V N 1.719 121.565 119.914 -0.113 0.000 2.599 135 V HA 0.451 4.571 4.120 0.000 0.000 0.300 135 V C 1.415 177.513 176.094 0.008 0.000 1.034 135 V CA -0.306 61.966 62.300 -0.046 0.000 1.115 135 V CB -0.199 31.641 31.823 0.029 0.000 0.934 135 V HN 1.280 nan 8.190 nan 0.000 0.485 136 A N 6.534 129.376 122.820 0.036 0.000 2.587 136 A HA 0.364 4.684 4.320 0.000 0.000 0.235 136 A C -0.155 177.463 177.584 0.056 0.000 1.044 136 A CA 0.507 52.610 52.037 0.111 0.000 0.754 136 A CB -0.321 18.693 19.000 0.023 0.000 0.968 136 A HN 0.771 nan 8.150 nan 0.000 0.509 137 I N 4.505 125.154 120.570 0.132 0.000 2.529 137 I HA 0.271 4.441 4.170 0.000 0.000 0.284 137 I C -2.460 173.745 176.117 0.146 0.000 1.088 137 I CA -1.858 59.519 61.300 0.129 0.000 1.062 137 I CB 2.858 40.996 38.000 0.229 0.000 1.218 137 I HN 0.476 nan 8.210 nan 0.000 0.442 138 P HA 0.217 nan 4.420 nan 0.000 0.281 138 P C -0.173 177.236 177.300 0.181 0.000 1.286 138 P CA -0.455 62.704 63.100 0.098 0.000 0.772 138 P CB 1.084 32.895 31.700 0.184 0.000 0.862 139 R N 2.819 123.349 120.500 0.050 0.000 2.334 139 R HA 0.154 4.494 4.340 0.000 0.000 0.220 139 R C 0.502 176.673 176.300 -0.215 0.000 0.917 139 R CA 0.164 56.294 56.100 0.051 0.000 1.073 139 R CB -0.578 29.741 30.300 0.031 0.000 1.056 139 R HN 0.713 nan 8.270 nan 0.000 0.506 140 N N -3.786 114.511 118.700 -0.671 0.000 3.405 140 N HA 0.107 4.847 4.740 0.000 0.000 0.292 140 N C 0.057 174.929 175.510 -1.064 0.000 1.456 140 N CA -0.038 52.363 53.050 -1.082 0.000 0.861 140 N CB -0.082 38.186 38.487 -0.366 0.000 1.643 140 N HN -0.231 nan 8.380 nan 0.000 0.474 141 A N -0.246 122.235 122.820 -0.564 0.000 1.872 141 A HA -0.098 4.222 4.320 0.000 0.000 0.214 141 A C 1.781 179.314 177.584 -0.086 0.000 1.187 141 A CA 1.950 53.889 52.037 -0.163 0.000 0.614 141 A CB -1.239 17.767 19.000 0.011 0.000 0.826 141 A HN 0.832 nan 8.150 nan 0.000 0.442 142 E N 0.064 120.222 120.200 -0.070 0.000 2.097 142 E HA -0.273 4.078 4.350 0.000 0.000 0.196 142 E C 1.846 178.451 176.600 0.008 0.000 1.000 142 E CA 1.712 58.105 56.400 -0.011 0.000 0.804 142 E CB -0.164 29.540 29.700 0.007 0.000 0.740 142 E HN 0.761 nan 8.360 nan 0.000 0.454 143 E N -0.032 120.158 120.200 -0.016 0.000 2.046 143 E HA -0.177 4.173 4.350 0.000 0.000 0.190 143 E C 2.046 178.571 176.600 -0.124 0.000 0.982 143 E CA 1.059 57.475 56.400 0.026 0.000 0.800 143 E CB -0.198 29.549 29.700 0.079 0.000 0.756 143 E HN 0.241 nan 8.360 nan 0.000 0.449 144 N N 1.069 119.716 118.700 -0.088 0.000 2.137 144 N HA -0.202 4.538 4.740 0.000 0.000 0.190 144 N C 1.744 177.230 175.510 -0.040 0.000 1.017 144 N CA 1.236 54.282 53.050 -0.007 0.000 0.859 144 N CB 0.147 38.760 38.487 0.210 0.000 1.002 144 N HN -0.088 nan 8.380 nan 0.000 0.428 145 K N -0.084 120.307 120.400 -0.016 0.000 2.097 145 K HA 0.007 4.327 4.320 0.000 0.000 0.205 145 K C 1.835 178.423 176.600 -0.019 0.000 1.050 145 K CA 1.012 57.297 56.287 -0.002 0.000 0.938 145 K CB -0.317 32.193 32.500 0.017 0.000 0.718 145 K HN 0.296 nan 8.250 nan 0.000 0.442 146 A N 1.384 124.191 122.820 -0.022 0.000 1.877 146 A HA -0.127 4.193 4.320 0.000 0.000 0.216 146 A C 2.158 179.691 177.584 -0.084 0.000 1.186 146 A CA 1.259 53.319 52.037 0.038 0.000 0.620 146 A CB -0.549 18.590 19.000 0.232 0.000 0.822 146 A HN 0.255 nan 8.150 nan 0.000 0.443 147 I N -0.578 119.737 120.570 -0.425 0.000 2.361 147 I HA -0.294 3.876 4.170 0.000 0.000 0.251 147 I C 2.748 178.752 176.117 -0.188 0.000 1.133 147 I CA 1.628 62.615 61.300 -0.522 0.000 1.413 147 I CB -0.312 37.263 38.000 -0.709 0.000 1.073 147 I HN 0.524 nan 8.210 nan 0.000 0.424 148 Q N 1.082 120.812 119.800 -0.118 0.000 2.079 148 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 148 Q C 1.929 177.927 176.000 -0.002 0.000 0.974 148 Q CA 1.527 57.304 55.803 -0.043 0.000 0.840 148 Q CB 0.119 28.848 28.738 -0.016 0.000 0.898 148 Q HN 0.561 nan 8.270 nan 0.000 0.430 149 E N -0.719 119.489 120.200 0.014 0.000 2.208 149 E HA -0.106 4.244 4.350 0.000 0.000 0.193 149 E C 1.950 178.591 176.600 0.068 0.000 0.988 149 E CA 0.890 57.315 56.400 0.041 0.000 0.828 149 E CB 0.296 30.025 29.700 0.048 0.000 0.763 149 E HN 0.161 nan 8.360 nan 0.000 0.478 150 V N 1.338 121.298 119.914 0.076 0.000 2.300 150 V HA -0.145 3.975 4.120 0.000 0.000 0.241 150 V C 2.343 178.508 176.094 0.118 0.000 1.034 150 V CA 1.675 64.043 62.300 0.113 0.000 1.021 150 V CB -0.601 31.307 31.823 0.142 0.000 0.662 150 V HN 0.295 nan 8.190 nan 0.000 0.458 151 A N -1.094 121.766 122.820 0.066 0.000 1.917 151 A HA -0.322 3.998 4.320 0.000 0.000 0.219 151 A C 1.833 179.493 177.584 0.127 0.000 1.182 151 A CA 2.537 54.620 52.037 0.076 0.000 0.633 151 A CB -0.416 18.593 19.000 0.014 0.000 0.819 151 A HN 0.635 nan 8.150 nan 0.000 0.448 152 K N -3.196 117.254 120.400 0.083 0.000 3.599 152 K HA -0.204 4.116 4.320 0.000 0.000 0.317 152 K C 0.046 176.673 176.600 0.045 0.000 0.781 152 K CA 2.022 58.348 56.287 0.064 0.000 1.375 152 K CB -1.821 30.724 32.500 0.074 0.000 1.412 152 K HN 0.560 nan 8.250 nan 0.000 0.455 153 T N -0.175 114.415 114.554 0.061 0.000 2.916 153 T HA 0.288 4.638 4.350 0.000 0.000 0.292 153 T C -0.658 174.062 174.700 0.034 0.000 1.055 153 T CA -0.367 61.758 62.100 0.042 0.000 1.009 153 T CB 1.941 70.839 68.868 0.051 0.000 1.118 153 T HN 0.195 nan 8.240 nan 0.000 0.497 154 S N 1.300 117.016 115.700 0.027 0.000 3.480 154 S HA 0.243 4.713 4.470 0.000 0.000 0.411 154 S C 0.052 174.661 174.600 0.016 0.000 1.164 154 S CA -0.201 58.014 58.200 0.026 0.000 1.084 154 S CB -0.963 62.310 63.200 0.121 0.000 0.759 154 S HN 0.901 nan 8.310 nan 0.000 0.515 155 A N 5.365 128.140 122.820 -0.074 0.000 2.380 155 A HA 0.807 5.127 4.320 0.000 0.000 0.315 155 A C -0.515 176.963 177.584 -0.176 0.000 1.101 155 A CA -0.807 51.197 52.037 -0.056 0.000 0.771 155 A CB 0.687 19.676 19.000 -0.018 0.000 1.287 155 A HN 0.728 nan 8.150 nan 0.000 0.436 156 F N 0.056 119.995 119.950 -0.018 0.000 2.399 156 F HA 0.600 5.127 4.527 0.000 0.000 0.313 156 F C 0.408 176.149 175.800 -0.100 0.000 1.202 156 F CA 0.285 58.257 58.000 -0.047 0.000 1.192 156 F CB 0.836 39.940 39.000 0.172 0.000 1.256 156 F HN 0.329 nan 8.300 nan 0.000 0.558 157 L N 0.011 121.286 121.223 0.086 0.000 2.393 157 L HA 0.445 4.785 4.340 0.000 0.000 0.260 157 L C 0.320 177.231 176.870 0.068 0.000 1.002 157 L CA -1.070 53.726 54.840 -0.072 0.000 0.818 157 L CB 2.002 43.797 42.059 -0.439 0.000 1.369 157 L HN 0.682 nan 8.230 nan 0.000 0.412 158 G N 3.094 111.957 108.800 0.104 0.000 2.909 158 G HA2 0.406 4.366 3.960 0.000 0.000 0.269 158 G HA3 0.406 4.366 3.960 0.000 0.000 0.269 158 G C -0.235 174.741 174.900 0.126 0.000 0.726 158 G CA 0.325 45.547 45.100 0.204 0.000 2.082 158 G HN 0.352 nan 8.290 nan 0.000 0.588 159 I N 0.579 121.148 120.570 -0.001 0.000 2.722 159 I HA 0.457 4.627 4.170 0.000 0.000 0.292 159 I C -0.521 175.561 176.117 -0.060 0.000 1.267 159 I CA -0.765 60.503 61.300 -0.052 0.000 1.036 159 I CB 2.785 40.692 38.000 -0.154 0.000 1.281 159 I HN 0.267 nan 8.210 nan 0.000 0.423 160 T N -0.427 114.118 114.554 -0.014 0.000 2.957 160 T HA 0.271 4.621 4.350 0.000 0.000 0.336 160 T C -0.917 173.593 174.700 -0.317 0.000 1.462 160 T CA -0.831 61.190 62.100 -0.132 0.000 1.073 160 T CB 2.017 70.742 68.868 -0.239 0.000 1.319 160 T HN 0.703 nan 8.240 nan 0.000 0.485 161 D N 0.438 120.431 120.400 -0.679 0.000 2.722 161 D HA 0.129 4.769 4.640 0.000 0.000 0.239 161 D C 0.618 176.704 176.300 -0.357 0.000 1.249 161 D CA -0.402 53.158 54.000 -0.733 0.000 0.830 161 D CB 0.264 40.259 40.800 -1.343 0.000 1.025 161 D HN 0.768 nan 8.370 nan 0.000 0.486 162 E N -0.096 119.968 120.200 -0.227 0.000 2.077 162 E HA -0.114 4.236 4.350 0.000 0.000 0.193 162 E C 1.916 178.462 176.600 -0.091 0.000 0.989 162 E CA 0.983 57.307 56.400 -0.126 0.000 0.800 162 E CB 0.318 29.974 29.700 -0.074 0.000 0.746 162 E HN 0.174 nan 8.360 nan 0.000 0.452 163 V N 0.362 120.227 119.914 -0.083 0.000 2.446 163 V HA -0.056 4.064 4.120 0.000 0.000 0.244 163 V C 0.825 176.883 176.094 -0.061 0.000 1.039 163 V CA 1.198 63.466 62.300 -0.053 0.000 1.045 163 V CB 0.266 32.070 31.823 -0.031 0.000 0.681 163 V HN 0.132 nan 8.190 nan 0.000 0.459 164 T N 0.625 115.126 114.554 -0.089 0.000 3.008 164 T HA 0.245 4.595 4.350 0.000 0.000 0.328 164 T C -0.506 174.120 174.700 -0.124 0.000 1.020 164 T CA -0.449 61.603 62.100 -0.080 0.000 1.043 164 T CB 1.356 70.194 68.868 -0.051 0.000 1.010 164 T HN 0.091 nan 8.240 nan 0.000 0.466 165 E N 1.634 121.766 120.200 -0.113 0.000 2.653 165 E HA 0.107 4.457 4.350 0.000 0.000 0.264 165 E C 1.475 178.008 176.600 -0.111 0.000 0.949 165 E CA 1.675 57.998 56.400 -0.128 0.000 0.953 165 E CB 0.282 29.937 29.700 -0.076 0.000 0.925 165 E HN 1.072 nan 8.360 nan 0.000 0.475 166 G N 3.649 112.371 108.800 -0.130 0.000 2.189 166 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 166 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 166 G C 0.378 175.302 174.900 0.041 0.000 0.975 166 G CA 0.848 45.948 45.100 -0.001 0.000 0.644 166 G HN 0.457 nan 8.290 nan 0.000 0.537 167 Q N 0.089 119.839 119.800 -0.082 0.000 2.700 167 Q HA 0.637 4.978 4.340 0.000 0.000 0.249 167 Q C -0.261 175.707 176.000 -0.053 0.000 1.033 167 Q CA -0.891 54.911 55.803 -0.001 0.000 0.804 167 Q CB -0.279 28.445 28.738 -0.023 0.000 1.164 167 Q HN 0.186 nan 8.270 nan 0.000 0.500 168 F N 3.180 123.156 119.950 0.044 0.000 2.538 168 F HA 0.273 4.800 4.527 0.000 0.000 0.371 168 F C 0.489 176.287 175.800 -0.003 0.000 1.087 168 F CA 0.288 58.319 58.000 0.050 0.000 1.250 168 F CB 0.440 39.538 39.000 0.164 0.000 1.110 168 F HN 0.303 nan 8.300 nan 0.000 0.570 169 M N 3.213 122.855 119.600 0.070 0.000 2.644 169 M HA 0.367 4.847 4.480 0.000 0.000 0.304 169 M C -0.943 175.371 176.300 0.023 0.000 1.215 169 M CA -1.112 54.220 55.300 0.053 0.000 0.871 169 M CB 1.654 34.297 32.600 0.071 0.000 1.740 169 M HN 0.385 nan 8.290 nan 0.000 0.464 170 Y N -0.205 120.164 120.300 0.114 0.000 2.301 170 Y HA 0.234 4.784 4.550 0.000 0.000 0.325 170 Y C 1.646 177.596 175.900 0.084 0.000 1.203 170 Y CA -0.490 57.669 58.100 0.099 0.000 1.255 170 Y CB 0.589 39.103 38.460 0.091 0.000 1.232 170 Y HN 0.516 nan 8.280 nan 0.000 0.501 171 V N -1.472 118.597 119.914 0.259 0.000 2.720 171 V HA -0.200 3.920 4.120 0.000 0.000 0.256 171 V C 1.327 177.503 176.094 0.136 0.000 1.082 171 V CA 2.031 64.442 62.300 0.185 0.000 1.101 171 V CB -1.397 30.541 31.823 0.191 0.000 0.693 171 V HN 0.950 nan 8.190 nan 0.000 0.479 172 T N -2.138 112.504 114.554 0.146 0.000 3.169 172 T HA 0.506 4.857 4.350 0.000 0.000 0.250 172 T C 1.008 175.752 174.700 0.074 0.000 1.111 172 T CA 0.483 62.627 62.100 0.072 0.000 1.010 172 T CB -0.606 68.273 68.868 0.019 0.000 0.984 172 T HN 1.855 nan 8.240 nan 0.000 0.537 173 G N -0.616 108.265 108.800 0.135 0.000 2.692 173 G HA2 0.438 4.398 3.960 0.000 0.000 0.686 173 G HA3 0.438 4.398 3.960 0.000 0.000 0.686 173 G C 0.031 175.034 174.900 0.171 0.000 1.243 173 G CA -0.609 44.567 45.100 0.126 0.000 0.782 173 G HN 1.908 nan 8.290 nan 0.000 0.625 174 G N -0.183 108.728 108.800 0.186 0.000 2.525 174 G HA2 0.435 4.395 3.960 0.000 0.000 0.685 174 G HA3 0.435 4.395 3.960 0.000 0.000 0.685 174 G C -0.323 174.772 174.900 0.324 0.000 1.290 174 G CA 0.454 45.691 45.100 0.229 0.000 0.915 174 G HN 1.727 nan 8.290 nan 0.000 0.548 175 R N -0.635 120.052 120.500 0.311 0.000 2.589 175 R HA 0.657 4.997 4.340 0.000 0.000 0.293 175 R C 0.124 176.633 176.300 0.348 0.000 0.963 175 R CA -1.009 55.244 56.100 0.255 0.000 0.905 175 R CB 0.978 31.379 30.300 0.169 0.000 1.144 175 R HN 0.649 nan 8.270 nan 0.000 0.459 176 L N 3.127 124.442 121.223 0.154 0.000 2.640 176 L HA -0.057 4.283 4.340 0.000 0.000 0.280 176 L C 1.217 178.258 176.870 0.285 0.000 1.229 176 L CA 1.416 56.323 54.840 0.111 0.000 0.919 176 L CB 0.934 43.043 42.059 0.083 0.000 1.168 176 L HN 0.959 nan 8.230 nan 0.000 0.496 177 T N 1.265 116.074 114.554 0.425 0.000 3.040 177 T HA 0.199 4.549 4.350 0.000 0.000 0.266 177 T C -0.231 174.657 174.700 0.313 0.000 1.005 177 T CA -0.184 62.104 62.100 0.314 0.000 0.906 177 T CB -0.148 68.894 68.868 0.288 0.000 1.082 177 T HN 0.391 nan 8.240 nan 0.000 0.531 178 Y N 1.593 122.012 120.300 0.198 0.000 2.436 178 Y HA 0.562 5.112 4.550 -0.000 0.000 0.327 178 Y C -1.025 174.870 175.900 -0.008 0.000 1.138 178 Y CA -0.756 57.400 58.100 0.094 0.000 1.042 178 Y CB 1.620 40.160 38.460 0.133 0.000 1.302 178 Y HN 0.271 nan 8.280 nan 0.000 0.439 179 S N 3.386 118.404 115.700 -1.138 0.000 2.697 179 S HA 0.665 5.135 4.470 0.000 0.000 0.289 179 S C -1.319 172.135 174.600 -1.910 0.000 1.149 179 S CA -0.690 56.583 58.200 -1.544 0.000 0.850 179 S CB 2.081 64.863 63.200 -0.695 0.000 1.151 179 S HN 0.789 nan 8.310 nan 0.000 0.491 180 N N -0.368 116.962 118.700 -2.284 0.000 2.657 180 N HA 0.254 4.994 4.740 0.000 0.000 0.234 180 N C -1.784 172.998 175.510 -1.213 0.000 1.433 180 N CA -0.367 51.826 53.050 -1.428 0.000 1.078 180 N CB -0.104 37.736 38.487 -1.078 0.000 1.508 180 N HN 0.677 nan 8.380 nan 0.000 0.547 181 W N 1.358 122.182 121.300 -0.794 0.000 1.975 181 W HA 0.328 4.988 4.660 -0.000 0.000 0.359 181 W C 1.149 177.532 176.519 -0.227 0.000 1.363 181 W CA -0.178 56.948 57.345 -0.365 0.000 1.376 181 W CB 0.466 29.761 29.460 -0.275 0.000 1.231 181 W HN -0.012 nan 8.180 nan 0.000 0.641 182 K N 1.593 122.099 120.400 0.177 0.000 2.098 182 K HA 0.178 4.498 4.320 0.000 0.000 0.258 182 K C -0.017 176.614 176.600 0.052 0.000 0.973 182 K CA -0.831 55.502 56.287 0.076 0.000 0.898 182 K CB 0.817 33.366 32.500 0.082 0.000 1.057 182 K HN 0.376 nan 8.250 nan 0.000 0.447 183 K N 2.997 123.405 120.400 0.013 0.000 2.477 183 K HA -0.217 4.103 4.320 0.000 0.000 0.275 183 K C -0.804 175.790 176.600 -0.009 0.000 1.054 183 K CA 1.336 57.618 56.287 -0.008 0.000 1.135 183 K CB -0.047 32.447 32.500 -0.010 0.000 0.854 183 K HN 0.747 nan 8.250 nan 0.000 0.484 184 D N 2.024 122.400 120.400 -0.039 0.000 3.017 184 D HA -0.136 4.504 4.640 0.000 0.000 0.220 184 D C -0.880 175.384 176.300 -0.061 0.000 1.141 184 D CA 1.010 54.979 54.000 -0.052 0.000 0.848 184 D CB -0.242 40.543 40.800 -0.025 0.000 1.102 184 D HN 0.603 nan 8.370 nan 0.000 0.427 185 E N 0.241 120.393 120.200 -0.080 0.000 2.266 185 E HA 0.397 4.747 4.350 0.000 0.000 0.268 185 E C -2.172 174.137 176.600 -0.486 0.000 0.879 185 E CA -1.489 54.853 56.400 -0.097 0.000 0.762 185 E CB 2.492 32.281 29.700 0.147 0.000 1.199 185 E HN -0.006 nan 8.360 nan 0.000 0.422 186 P HA 0.117 nan 4.420 nan 0.000 0.274 186 P C 0.044 177.224 177.300 -0.199 0.000 1.260 186 P CA -0.015 62.789 63.100 -0.493 0.000 0.793 186 P CB 0.795 32.036 31.700 -0.765 0.000 1.048 187 N N -1.944 116.734 118.700 -0.035 0.000 2.039 187 N HA -0.022 4.718 4.740 0.000 0.000 0.228 187 N C -0.215 175.317 175.510 0.037 0.000 1.369 187 N CA -0.018 53.029 53.050 -0.005 0.000 0.806 187 N CB -1.067 37.436 38.487 0.027 0.000 1.190 187 N HN 0.281 nan 8.380 nan 0.000 0.506 188 D N 1.080 121.531 120.400 0.085 0.000 2.720 188 D HA -0.309 4.331 4.640 0.000 0.000 0.229 188 D C -0.281 176.070 176.300 0.085 0.000 1.198 188 D CA 0.761 54.814 54.000 0.088 0.000 0.639 188 D CB -1.167 39.658 40.800 0.042 0.000 1.003 188 D HN 0.493 nan 8.370 nan 0.000 0.411 189 H N 0.054 119.143 119.070 0.032 0.000 2.983 189 H HA 0.311 4.867 4.556 0.000 0.000 0.361 189 H C 1.724 177.066 175.328 0.023 0.000 1.145 189 H CA 1.855 57.917 56.048 0.024 0.000 1.404 189 H CB 0.209 29.989 29.762 0.030 0.000 1.356 189 H HN 0.533 nan 8.280 nan 0.000 0.612 190 G N 1.876 110.759 108.800 0.139 0.000 2.652 190 G HA2 -0.388 3.572 3.960 0.000 0.000 0.318 190 G HA3 -0.388 3.572 3.960 0.000 0.000 0.318 190 G C 1.161 176.102 174.900 0.068 0.000 1.295 190 G CA 1.773 46.977 45.100 0.173 0.000 0.999 190 G HN 0.916 nan 8.290 nan 0.000 0.548 191 S N 0.522 116.268 115.700 0.077 0.000 2.607 191 S HA 0.469 4.939 4.470 0.000 0.000 0.224 191 S C 1.197 175.823 174.600 0.042 0.000 0.969 191 S CA 1.039 59.266 58.200 0.044 0.000 0.927 191 S CB -0.032 63.193 63.200 0.042 0.000 0.772 191 S HN 2.634 nan 8.310 nan 0.000 0.533 192 G N 0.115 108.954 108.800 0.065 0.000 2.351 192 G HA2 0.285 4.245 3.960 0.000 0.000 0.472 192 G HA3 0.285 4.245 3.960 0.000 0.000 0.472 192 G C -1.775 173.173 174.900 0.079 0.000 1.570 192 G CA -1.067 44.067 45.100 0.057 0.000 0.921 192 G HN 0.168 nan 8.290 nan 0.000 0.674 193 E N 0.714 120.965 120.200 0.085 0.000 2.343 193 E HA 0.354 4.704 4.350 0.000 0.000 0.260 193 E C -0.913 175.747 176.600 0.100 0.000 0.908 193 E CA -0.717 55.747 56.400 0.107 0.000 0.814 193 E CB 1.693 31.480 29.700 0.145 0.000 1.302 193 E HN 0.371 nan 8.360 nan 0.000 0.408 194 D N 1.175 121.604 120.400 0.048 0.000 2.431 194 D HA 0.117 4.757 4.640 0.000 0.000 0.213 194 D C -0.126 176.164 176.300 -0.017 0.000 1.130 194 D CA 0.121 54.100 54.000 -0.036 0.000 0.834 194 D CB 0.383 41.121 40.800 -0.103 0.000 0.985 194 D HN 0.204 nan 8.370 nan 0.000 0.504 195 c N 0.389 119.024 118.600 0.058 0.000 2.470 195 c HA 0.651 5.221 4.570 0.000 0.000 0.341 195 c C 0.111 174.257 174.090 0.093 0.000 1.190 195 c CA -0.611 55.713 56.329 -0.007 0.000 1.904 195 c CB 2.122 44.641 42.510 0.015 0.000 2.354 195 c HN -0.076 nan 8.230 nan 0.000 0.509 196 V N 2.357 122.261 119.914 -0.017 0.000 2.495 196 V HA 0.695 4.815 4.120 0.000 0.000 0.298 196 V C 0.008 175.905 176.094 -0.328 0.000 1.031 196 V CA -0.196 62.008 62.300 -0.160 0.000 0.871 196 V CB 2.008 33.633 31.823 -0.330 0.000 0.988 196 V HN 1.033 nan 8.190 nan 0.000 0.432 197 T N 2.582 116.876 114.554 -0.435 0.000 2.937 197 T HA 0.601 4.951 4.350 0.000 0.000 0.297 197 T C -0.460 173.986 174.700 -0.423 0.000 0.991 197 T CA -0.419 61.363 62.100 -0.530 0.000 0.990 197 T CB 1.290 69.676 68.868 -0.803 0.000 0.991 197 T HN 0.531 nan 8.240 nan 0.000 0.440 198 I N 4.060 124.372 120.570 -0.430 0.000 2.892 198 I HA 0.407 4.577 4.170 0.000 0.000 0.287 198 I C 0.240 176.275 176.117 -0.137 0.000 1.205 198 I CA 0.213 61.352 61.300 -0.268 0.000 1.409 198 I CB 0.416 38.275 38.000 -0.234 0.000 1.367 198 I HN 0.766 nan 8.210 nan 0.000 0.597 199 V N 2.641 122.533 119.914 -0.037 0.000 4.821 199 V HA 0.451 4.571 4.120 0.000 0.000 0.304 199 V C -0.310 175.787 176.094 0.006 0.000 1.525 199 V CA -0.784 61.503 62.300 -0.022 0.000 0.847 199 V CB 0.122 31.937 31.823 -0.014 0.000 1.269 199 V HN 0.616 nan 8.190 nan 0.000 0.454 200 D N 0.776 121.182 120.400 0.011 0.000 2.400 200 D HA 0.171 4.811 4.640 0.000 0.000 0.238 200 D C 0.787 177.099 176.300 0.021 0.000 1.157 200 D CA 1.292 55.301 54.000 0.014 0.000 0.889 200 D CB 0.270 41.077 40.800 0.011 0.000 1.199 200 D HN 0.729 nan 8.370 nan 0.000 0.436 201 N N 1.282 119.992 118.700 0.017 0.000 2.809 201 N HA -0.271 4.469 4.740 0.000 0.000 0.244 201 N C 1.019 176.547 175.510 0.029 0.000 1.018 201 N CA 1.490 54.551 53.050 0.018 0.000 0.917 201 N CB -1.042 37.453 38.487 0.013 0.000 1.130 201 N HN 0.717 nan 8.380 nan 0.000 0.591 202 G N -0.627 108.199 108.800 0.043 0.000 2.175 202 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 202 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 202 G C 0.177 175.163 174.900 0.144 0.000 0.982 202 G CA 0.472 45.618 45.100 0.077 0.000 0.641 202 G HN 0.354 nan 8.290 nan 0.000 0.527 203 L N -0.889 120.391 121.223 0.095 0.000 2.468 203 L HA 0.498 4.839 4.340 0.000 0.000 0.253 203 L C 0.970 178.010 176.870 0.284 0.000 1.237 203 L CA -0.361 54.532 54.840 0.089 0.000 0.823 203 L CB 0.155 42.233 42.059 0.033 0.000 1.124 203 L HN 0.157 nan 8.230 nan 0.000 0.504 204 W N 0.021 121.211 121.300 -0.184 0.000 2.762 204 W HA 0.518 5.178 4.660 0.000 0.000 0.355 204 W C -0.300 176.171 176.519 -0.080 0.000 1.124 204 W CA -0.954 56.221 57.345 -0.283 0.000 1.141 204 W CB 0.727 29.745 29.460 -0.736 0.000 1.432 204 W HN 0.350 nan 8.180 nan 0.000 0.586 205 N N 0.754 119.553 118.700 0.165 0.000 2.516 205 N HA 0.154 4.894 4.740 0.000 0.000 0.268 205 N C -1.793 173.821 175.510 0.174 0.000 1.096 205 N CA -0.422 52.761 53.050 0.221 0.000 0.954 205 N CB 1.161 39.700 38.487 0.087 0.000 1.676 205 N HN 0.306 nan 8.380 nan 0.000 0.490 206 D N 1.996 122.582 120.400 0.310 0.000 2.313 206 D HA 0.527 5.167 4.640 0.000 0.000 0.247 206 D C -0.356 176.014 176.300 0.117 0.000 1.094 206 D CA -0.141 54.020 54.000 0.269 0.000 0.925 206 D CB 1.314 42.352 40.800 0.396 0.000 1.188 206 D HN 0.460 nan 8.370 nan 0.000 0.430 207 I N -0.491 120.123 120.570 0.073 0.000 2.842 207 I HA 0.255 4.425 4.170 0.000 0.000 0.297 207 I C -0.574 175.603 176.117 0.100 0.000 1.380 207 I CA -0.550 60.773 61.300 0.039 0.000 1.018 207 I CB 2.065 40.008 38.000 -0.095 0.000 1.311 207 I HN 0.467 nan 8.210 nan 0.000 0.439 208 S N 3.670 119.440 115.700 0.117 0.000 2.554 208 S HA -0.019 4.451 4.470 0.000 0.000 0.290 208 S C 1.265 175.985 174.600 0.201 0.000 1.309 208 S CA 0.362 58.640 58.200 0.131 0.000 1.047 208 S CB 0.171 63.442 63.200 0.119 0.000 0.828 208 S HN 0.792 nan 8.310 nan 0.000 0.509 209 c N 3.554 122.244 118.600 0.151 0.000 2.448 209 c HA 0.032 4.602 4.570 0.000 0.000 0.280 209 c C 2.607 176.815 174.090 0.196 0.000 1.398 209 c CA -0.118 56.308 56.329 0.161 0.000 1.774 209 c CB -1.138 41.401 42.510 0.049 0.000 1.888 209 c HN 0.799 nan 8.230 nan 0.000 0.519 210 Q N 1.553 121.454 119.800 0.168 0.000 2.167 210 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 210 Q C 1.470 177.595 176.000 0.208 0.000 0.970 210 Q CA 0.985 56.876 55.803 0.147 0.000 0.855 210 Q CB -0.935 27.864 28.738 0.101 0.000 0.911 210 Q HN 0.699 nan 8.270 nan 0.000 0.438 211 A N 1.012 124.004 122.820 0.286 0.000 2.521 211 A HA 0.185 4.505 4.320 0.000 0.000 0.237 211 A C 0.061 177.900 177.584 0.424 0.000 1.087 211 A CA 0.107 52.328 52.037 0.307 0.000 0.777 211 A CB 0.260 19.500 19.000 0.401 0.000 1.035 211 A HN 0.157 nan 8.150 nan 0.000 0.510 212 S N 1.064 116.857 115.700 0.154 0.000 2.449 212 S HA 0.612 5.082 4.470 0.000 0.000 0.310 212 S C -0.596 173.893 174.600 -0.185 0.000 1.096 212 S CA -0.483 57.815 58.200 0.162 0.000 1.095 212 S CB 0.440 63.674 63.200 0.057 0.000 1.007 212 S HN 0.691 nan 8.310 nan 0.000 0.474 213 H N 0.360 119.626 119.070 0.326 0.000 2.980 213 H HA 0.304 4.860 4.556 0.000 0.000 0.367 213 H C -0.378 175.073 175.328 0.204 0.000 1.206 213 H CA -0.811 55.266 56.048 0.049 0.000 1.126 213 H CB 1.299 30.734 29.762 -0.545 0.000 1.838 213 H HN 0.426 nan 8.280 nan 0.000 0.552 214 T N 1.451 116.124 114.554 0.198 0.000 2.891 214 T HA 0.161 4.511 4.350 0.000 0.000 0.296 214 T C 0.554 175.381 174.700 0.211 0.000 1.025 214 T CA 0.010 62.210 62.100 0.167 0.000 1.149 214 T CB 0.061 68.998 68.868 0.115 0.000 1.007 214 T HN 0.562 nan 8.240 nan 0.000 0.528 215 A N 3.633 126.541 122.820 0.146 0.000 2.276 215 A HA 0.605 4.925 4.320 0.000 0.000 0.300 215 A C -0.231 177.383 177.584 0.050 0.000 1.235 215 A CA -0.627 51.476 52.037 0.110 0.000 0.867 215 A CB 0.442 19.475 19.000 0.055 0.000 1.137 215 A HN 0.699 nan 8.150 nan 0.000 0.527 216 V N 2.109 122.053 119.914 0.050 0.000 2.588 216 V HA 0.440 4.560 4.120 0.000 0.000 0.304 216 V C -0.304 175.789 176.094 -0.001 0.000 1.042 216 V CA -0.586 61.731 62.300 0.030 0.000 0.877 216 V CB 1.426 33.269 31.823 0.033 0.000 0.996 216 V HN 1.034 nan 8.190 nan 0.000 0.425 217 c N 3.452 122.022 118.600 -0.051 0.000 2.614 217 c HA 0.784 5.355 4.570 0.000 0.000 0.320 217 c C -0.031 173.759 174.090 -0.501 0.000 1.200 217 c CA -0.890 55.272 56.329 -0.279 0.000 1.700 217 c CB 1.322 43.600 42.510 -0.386 0.000 2.275 217 c HN 1.029 nan 8.230 nan 0.000 0.492 218 E N 0.651 120.419 120.200 -0.720 0.000 2.244 218 E HA 0.803 5.154 4.350 0.000 0.000 0.266 218 E C -1.784 174.004 176.600 -1.353 0.000 0.914 218 E CA -0.426 55.438 56.400 -0.892 0.000 0.794 218 E CB 1.367 30.794 29.700 -0.455 0.000 1.210 218 E HN 0.470 nan 8.360 nan 0.000 0.414 219 F N 0.323 119.862 119.950 -0.685 0.000 2.556 219 F HA 0.392 4.919 4.527 0.000 0.000 0.314 219 F C -2.309 173.308 175.800 -0.305 0.000 1.106 219 F CA -2.671 55.029 58.000 -0.500 0.000 0.911 219 F CB 1.729 40.315 39.000 -0.691 0.000 1.190 219 F HN 0.319 nan 8.300 nan 0.000 0.448 220 P HA 0.034 nan 4.420 nan 0.000 0.268 220 P C -0.413 176.965 177.300 0.130 0.000 1.189 220 P CA 0.146 63.273 63.100 0.045 0.000 0.771 220 P CB 0.443 32.176 31.700 0.056 0.000 0.822 221 A N 0.000 122.871 122.820 0.085 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.099 52.037 0.103 0.000 0.836 221 A CB 0.000 19.034 19.000 0.057 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486