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 1kx0_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDVGSG EDcVTIVDNG LWNDVScQAS 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 1.246 121.816 120.570 -0.002 0.000 2.179 74 I HA -0.160 4.011 4.170 0.002 0.000 0.242 74 I C 1.937 178.052 176.117 -0.002 0.000 1.088 74 I CA 2.517 63.816 61.300 -0.002 0.000 1.357 74 I CB -0.188 37.811 38.000 -0.002 0.000 1.051 74 I HN 0.843 nan 8.210 nan 0.000 0.409 75 E N -0.554 119.645 120.200 -0.002 0.000 2.153 75 E HA -0.172 4.179 4.350 0.002 0.000 0.194 75 E C 2.281 178.880 176.600 -0.002 0.000 0.988 75 E CA 1.395 57.794 56.400 -0.002 0.000 0.811 75 E CB -0.182 29.517 29.700 -0.002 0.000 0.746 75 E HN 0.397 nan 8.360 nan 0.000 0.466 76 V N 1.687 121.600 119.914 -0.002 0.000 2.270 76 V HA -0.275 3.846 4.120 0.002 0.000 0.245 76 V C 2.071 178.163 176.094 -0.002 0.000 1.043 76 V CA 1.858 64.156 62.300 -0.002 0.000 1.014 76 V CB -0.345 31.477 31.823 -0.002 0.000 0.645 76 V HN 0.194 nan 8.190 nan 0.000 0.447 77 K N -0.211 120.188 120.400 -0.002 0.000 2.097 77 K HA -0.129 4.192 4.320 0.002 0.000 0.206 77 K C 2.092 178.690 176.600 -0.003 0.000 1.049 77 K CA 1.317 57.602 56.287 -0.002 0.000 0.933 77 K CB -0.316 32.182 32.500 -0.002 0.000 0.717 77 K HN 0.352 nan 8.250 nan 0.000 0.442 78 L N 0.473 121.695 121.223 -0.002 0.000 2.056 78 L HA -0.170 4.171 4.340 0.002 0.000 0.207 78 L C 2.599 179.467 176.870 -0.003 0.000 1.078 78 L CA 1.092 55.931 54.840 -0.002 0.000 0.749 78 L CB -0.552 41.506 42.059 -0.002 0.000 0.901 78 L HN 0.219 nan 8.230 nan 0.000 0.433 79 A N 0.135 122.953 122.820 -0.003 0.000 1.969 79 A HA -0.244 4.077 4.320 0.002 0.000 0.218 79 A C 2.009 179.591 177.584 -0.003 0.000 1.169 79 A CA 2.026 54.061 52.037 -0.003 0.000 0.635 79 A CB -0.686 18.312 19.000 -0.003 0.000 0.810 79 A HN 0.496 nan 8.150 nan 0.000 0.445 80 N N -0.603 118.095 118.700 -0.003 0.000 2.142 80 N HA -0.125 4.616 4.740 0.002 0.000 0.186 80 N C 1.747 177.255 175.510 -0.004 0.000 1.023 80 N CA 1.827 54.874 53.050 -0.004 0.000 0.852 80 N CB -0.279 38.206 38.487 -0.003 0.000 0.998 80 N HN 0.337 nan 8.380 nan 0.000 0.424 81 M N 0.439 120.037 119.600 -0.003 0.000 2.149 81 M HA -0.129 4.352 4.480 0.002 0.000 0.261 81 M C 1.757 178.055 176.300 -0.004 0.000 1.064 81 M CA 1.411 56.709 55.300 -0.004 0.000 1.102 81 M CB -0.769 31.829 32.600 -0.003 0.000 1.369 81 M HN 0.324 nan 8.290 nan 0.000 0.408 82 E N 0.218 120.416 120.200 -0.004 0.000 2.051 82 E HA -0.155 4.196 4.350 0.002 0.000 0.192 82 E C 2.061 178.659 176.600 -0.004 0.000 0.991 82 E CA 1.427 57.825 56.400 -0.004 0.000 0.799 82 E CB -0.158 29.540 29.700 -0.003 0.000 0.748 82 E HN 0.514 nan 8.360 nan 0.000 0.449 83 A N 1.452 124.269 122.820 -0.004 0.000 1.902 83 A HA -0.223 4.098 4.320 0.002 0.000 0.217 83 A C 1.997 179.577 177.584 -0.006 0.000 1.181 83 A CA 1.305 53.339 52.037 -0.005 0.000 0.623 83 A CB -0.313 18.684 19.000 -0.005 0.000 0.818 83 A HN 0.097 nan 8.150 nan 0.000 0.443 84 E N -0.145 120.052 120.200 -0.005 0.000 2.072 84 E HA -0.135 4.216 4.350 0.002 0.000 0.191 84 E C 2.018 178.615 176.600 -0.006 0.000 0.985 84 E CA 1.079 57.476 56.400 -0.006 0.000 0.801 84 E CB -0.343 29.354 29.700 -0.005 0.000 0.750 84 E HN 0.734 nan 8.360 nan 0.000 0.452 85 I N 1.428 121.995 120.570 -0.006 0.000 2.202 85 I HA -0.283 3.888 4.170 0.002 0.000 0.242 85 I C 2.013 178.126 176.117 -0.006 0.000 1.091 85 I CA 1.076 62.372 61.300 -0.006 0.000 1.368 85 I CB -0.362 37.635 38.000 -0.005 0.000 1.058 85 I HN 0.105 nan 8.210 nan 0.000 0.410 86 N N -0.185 118.511 118.700 -0.006 0.000 2.166 86 N HA -0.159 4.582 4.740 0.002 0.000 0.186 86 N C 1.655 177.161 175.510 -0.008 0.000 1.019 86 N CA 1.645 54.691 53.050 -0.006 0.000 0.856 86 N CB -0.056 38.427 38.487 -0.006 0.000 0.993 86 N HN 0.314 nan 8.380 nan 0.000 0.426 87 T N 1.214 115.763 114.554 -0.008 0.000 2.777 87 T HA -0.073 4.278 4.350 0.002 0.000 0.266 87 T C 1.829 176.523 174.700 -0.010 0.000 1.040 87 T CA 0.574 62.669 62.100 -0.009 0.000 1.141 87 T CB -0.181 68.681 68.868 -0.009 0.000 0.868 87 T HN 0.061 nan 8.240 nan 0.000 0.444 88 L N 1.177 122.395 121.223 -0.009 0.000 2.056 88 L HA 0.032 4.372 4.340 0.002 0.000 0.207 88 L C 2.243 179.107 176.870 -0.010 0.000 1.078 88 L CA 1.723 56.557 54.840 -0.010 0.000 0.749 88 L CB -0.481 41.573 42.059 -0.009 0.000 0.901 88 L HN 0.127 nan 8.230 nan 0.000 0.433 89 K N -1.293 119.102 120.400 -0.009 0.000 2.057 89 K HA -0.119 4.202 4.320 0.002 0.000 0.207 89 K C 2.090 178.683 176.600 -0.010 0.000 1.049 89 K CA 1.573 57.855 56.287 -0.009 0.000 0.931 89 K CB -0.212 32.283 32.500 -0.007 0.000 0.714 89 K HN 0.274 nan 8.250 nan 0.000 0.440 90 S N 1.314 117.008 115.700 -0.011 0.000 2.356 90 S HA -0.117 4.354 4.470 0.002 0.000 0.223 90 S C 1.759 176.349 174.600 -0.015 0.000 1.032 90 S CA 1.230 59.422 58.200 -0.013 0.000 1.005 90 S CB -0.104 63.088 63.200 -0.014 0.000 0.867 90 S HN 0.276 nan 8.310 nan 0.000 0.449 91 K N 0.633 121.025 120.400 -0.015 0.000 2.097 91 K HA -0.058 4.263 4.320 0.002 0.000 0.206 91 K C 2.107 178.697 176.600 -0.016 0.000 1.049 91 K CA 0.961 57.239 56.287 -0.016 0.000 0.933 91 K CB -0.391 32.101 32.500 -0.014 0.000 0.717 91 K HN 0.180 nan 8.250 nan 0.000 0.442 92 L N 1.940 123.154 121.223 -0.016 0.000 2.056 92 L HA -0.156 4.185 4.340 0.002 0.000 0.207 92 L C 2.272 179.132 176.870 -0.018 0.000 1.078 92 L CA 1.761 56.590 54.840 -0.018 0.000 0.749 92 L CB -0.466 41.582 42.059 -0.018 0.000 0.901 92 L HN 0.189 nan 8.230 nan 0.000 0.433 93 E N -0.588 119.603 120.200 -0.015 0.000 2.085 93 E HA -0.235 4.116 4.350 0.002 0.000 0.194 93 E C 2.201 178.792 176.600 -0.016 0.000 0.994 93 E CA 1.528 57.920 56.400 -0.013 0.000 0.801 93 E CB -0.218 29.475 29.700 -0.011 0.000 0.743 93 E HN 0.604 nan 8.360 nan 0.000 0.453 94 L N 0.381 121.592 121.223 -0.021 0.000 2.056 94 L HA -0.150 4.191 4.340 0.002 0.000 0.207 94 L C 2.644 179.503 176.870 -0.020 0.000 1.078 94 L CA 1.539 56.363 54.840 -0.027 0.000 0.749 94 L CB -0.588 41.453 42.059 -0.031 0.000 0.901 94 L HN 0.236 nan 8.230 nan 0.000 0.433 95 T N -0.445 114.101 114.554 -0.013 0.000 2.746 95 T HA -0.182 4.169 4.350 0.002 0.000 0.267 95 T C 1.610 176.318 174.700 0.013 0.000 1.039 95 T CA 1.809 63.907 62.100 -0.002 0.000 1.142 95 T CB -0.400 68.462 68.868 -0.012 0.000 0.866 95 T HN 0.433 nan 8.240 nan 0.000 0.444 96 N N 0.477 119.174 118.700 -0.005 0.000 2.120 96 N HA -0.065 4.676 4.740 0.002 0.000 0.188 96 N C 2.000 177.522 175.510 0.020 0.000 1.024 96 N CA 0.890 53.940 53.050 0.000 0.000 0.852 96 N CB -0.025 38.454 38.487 -0.014 0.000 1.003 96 N HN 0.363 nan 8.380 nan 0.000 0.424 97 K N 0.562 120.960 120.400 -0.004 0.000 2.057 97 K HA -0.120 4.201 4.320 0.002 0.000 0.207 97 K C 1.957 178.546 176.600 -0.017 0.000 1.049 97 K CA 0.791 57.062 56.287 -0.026 0.000 0.931 97 K CB -0.201 32.273 32.500 -0.042 0.000 0.714 97 K HN 0.094 nan 8.250 nan 0.000 0.440 98 L N 1.115 122.338 121.223 0.000 0.000 2.093 98 L HA -0.181 4.160 4.340 0.002 0.000 0.208 98 L C 2.376 179.290 176.870 0.074 0.000 1.085 98 L CA 1.844 56.704 54.840 0.034 0.000 0.755 98 L CB -0.750 41.318 42.059 0.015 0.000 0.904 98 L HN 0.310 nan 8.230 nan 0.000 0.435 99 H N -0.227 118.820 119.070 -0.039 0.000 2.321 99 H HA -0.105 4.452 4.556 0.001 0.000 0.300 99 H C 1.890 177.117 175.328 -0.167 0.000 1.087 99 H CA 1.610 57.618 56.048 -0.067 0.000 1.319 99 H CB 0.145 29.868 29.762 -0.065 0.000 1.379 99 H HN 0.434 nan 8.280 nan 0.000 0.501 100 A N 0.919 123.585 122.820 -0.257 0.000 1.908 100 A HA -0.196 4.125 4.320 0.002 0.000 0.218 100 A C 2.424 179.650 177.584 -0.597 0.000 1.181 100 A CA 1.469 53.025 52.037 -0.801 0.000 0.627 100 A CB -1.327 17.171 19.000 -0.837 0.000 0.818 100 A HN 0.518 nan 8.150 nan 0.000 0.445 101 F N 2.135 121.844 119.950 -0.402 0.000 2.095 101 F HA -0.222 4.305 4.527 0.000 0.000 0.298 101 F C 2.749 178.404 175.800 -0.242 0.000 1.104 101 F CA 2.179 60.018 58.000 -0.268 0.000 1.232 101 F CB -0.457 38.441 39.000 -0.170 0.000 0.987 101 F HN 0.314 nan 8.300 nan 0.000 0.475 102 S N -0.383 115.196 115.700 -0.201 0.000 2.442 102 S HA -0.164 4.307 4.470 0.002 0.000 0.236 102 S C 1.707 176.114 174.600 -0.322 0.000 1.007 102 S CA 1.073 59.115 58.200 -0.262 0.000 0.965 102 S CB -0.522 62.594 63.200 -0.140 0.000 0.773 102 S HN 0.344 nan 8.310 nan 0.000 0.504 103 M N 0.949 120.310 119.600 -0.399 0.000 2.561 103 M HA 0.279 4.760 4.480 0.002 0.000 0.238 103 M C 1.642 177.834 176.300 -0.181 0.000 1.131 103 M CA 0.573 55.708 55.300 -0.275 0.000 1.046 103 M CB -0.943 31.502 32.600 -0.259 0.000 1.532 103 M HN 0.662 nan 8.290 nan 0.000 0.497 104 G N 1.144 109.773 108.800 -0.287 0.000 2.141 104 G HA2 -0.252 3.708 3.960 0.002 0.000 0.231 104 G HA3 -0.252 3.708 3.960 0.002 0.000 0.231 104 G C 0.295 175.093 174.900 -0.170 0.000 0.984 104 G CA 0.132 45.103 45.100 -0.215 0.000 0.660 104 G HN 0.462 nan 8.290 nan 0.000 0.525 105 K N 1.027 121.264 120.400 -0.271 0.000 2.436 105 K HA 0.235 4.556 4.320 0.002 0.000 0.282 105 K C 0.349 176.896 176.600 -0.088 0.000 1.044 105 K CA 0.024 56.196 56.287 -0.193 0.000 1.028 105 K CB 0.253 32.468 32.500 -0.477 0.000 0.919 105 K HN 0.035 nan 8.250 nan 0.000 0.474 106 K N 2.209 122.599 120.400 -0.016 0.000 2.098 106 K HA 0.140 4.461 4.320 0.002 0.000 0.261 106 K C -0.198 176.420 176.600 0.030 0.000 0.987 106 K CA -0.459 55.834 56.287 0.011 0.000 0.916 106 K CB 1.462 33.974 32.500 0.021 0.000 1.039 106 K HN 0.544 nan 8.250 nan 0.000 0.455 107 S N 0.476 116.202 115.700 0.043 0.000 2.563 107 S HA 0.141 4.612 4.470 0.002 0.000 0.294 107 S C 1.191 175.809 174.600 0.030 0.000 1.279 107 S CA 0.925 59.148 58.200 0.038 0.000 1.069 107 S CB -0.096 63.126 63.200 0.036 0.000 0.828 107 S HN 0.818 nan 8.310 nan 0.000 0.497 108 G N 2.695 111.512 108.800 0.029 0.000 2.187 108 G HA2 -0.273 3.688 3.960 0.002 0.000 0.261 108 G HA3 -0.273 3.688 3.960 0.002 0.000 0.261 108 G C -0.145 174.772 174.900 0.028 0.000 1.000 108 G CA 0.583 45.699 45.100 0.026 0.000 0.718 108 G HN 0.612 nan 8.290 nan 0.000 0.519 109 K N -0.192 120.229 120.400 0.035 0.000 2.395 109 K HA 0.495 4.816 4.320 0.002 0.000 0.247 109 K C 0.373 176.991 176.600 0.031 0.000 0.973 109 K CA -0.985 55.319 56.287 0.028 0.000 0.828 109 K CB 1.783 34.302 32.500 0.032 0.000 1.272 109 K HN 0.326 nan 8.250 nan 0.000 0.439 110 K N 1.273 121.652 120.400 -0.036 0.000 2.168 110 K HA 0.354 4.675 4.320 0.002 0.000 0.258 110 K C -0.505 175.919 176.600 -0.293 0.000 1.010 110 K CA -0.464 55.749 56.287 -0.125 0.000 0.929 110 K CB 0.333 32.697 32.500 -0.227 0.000 0.998 110 K HN 0.488 nan 8.250 nan 0.000 0.479 111 F N -1.271 118.378 119.950 -0.500 0.000 2.598 111 F HA 0.711 5.239 4.527 0.000 0.000 0.327 111 F C -1.295 174.096 175.800 -0.681 0.000 1.057 111 F CA -1.499 56.160 58.000 -0.568 0.000 0.957 111 F CB 1.064 39.962 39.000 -0.169 0.000 1.278 111 F HN 0.288 nan 8.300 nan 0.000 0.484 112 F N 0.925 120.991 119.950 0.193 0.000 2.546 112 F HA 0.802 5.330 4.527 0.002 0.000 0.320 112 F C -0.630 175.275 175.800 0.175 0.000 1.076 112 F CA -1.285 56.761 58.000 0.077 0.000 0.928 112 F CB 2.129 41.155 39.000 0.044 0.000 1.189 112 F HN 0.430 nan 8.300 nan 0.000 0.465 113 V N 0.550 120.654 119.914 0.316 0.000 3.087 113 V HA 0.781 4.902 4.120 0.002 0.000 0.306 113 V C -0.695 175.477 176.094 0.131 0.000 1.187 113 V CA -0.692 61.757 62.300 0.247 0.000 0.999 113 V CB 2.288 34.311 31.823 0.333 0.000 1.049 113 V HN 0.867 nan 8.190 nan 0.000 0.431 114 T N 0.925 115.484 114.554 0.009 0.000 2.894 114 T HA 0.390 4.741 4.350 0.002 0.000 0.309 114 T C -0.101 174.469 174.700 -0.216 0.000 1.208 114 T CA -0.264 61.769 62.100 -0.112 0.000 1.016 114 T CB 1.650 70.385 68.868 -0.221 0.000 1.192 114 T HN 0.901 nan 8.240 nan 0.000 0.491 115 N N 1.752 120.371 118.700 -0.136 0.000 2.203 115 N HA 0.083 4.824 4.740 0.002 0.000 0.207 115 N C 0.363 175.876 175.510 0.006 0.000 1.130 115 N CA 0.023 53.043 53.050 -0.050 0.000 0.861 115 N CB -0.362 38.147 38.487 0.036 0.000 1.005 115 N HN 0.823 nan 8.380 nan 0.000 0.507 116 H N -1.174 117.934 119.070 0.063 0.000 3.211 116 H HA -0.172 4.385 4.556 0.002 0.000 0.240 116 H C -0.460 174.896 175.328 0.046 0.000 1.148 116 H CA 1.190 57.268 56.048 0.051 0.000 1.160 116 H CB -1.690 28.097 29.762 0.042 0.000 1.232 116 H HN 0.634 nan 8.280 nan 0.000 0.321 117 E N 1.149 121.416 120.200 0.112 0.000 2.331 117 E HA 0.370 4.721 4.350 0.002 0.000 0.272 117 E C 0.052 176.703 176.600 0.085 0.000 1.036 117 E CA -0.503 55.951 56.400 0.090 0.000 0.864 117 E CB 0.883 30.626 29.700 0.070 0.000 1.035 117 E HN 0.234 nan 8.360 nan 0.000 0.408 118 R N 4.175 124.717 120.500 0.070 0.000 2.407 118 R HA 0.525 4.866 4.340 0.002 0.000 0.303 118 R C -0.230 176.116 176.300 0.077 0.000 0.981 118 R CA -0.332 55.807 56.100 0.065 0.000 0.905 118 R CB 1.314 31.623 30.300 0.014 0.000 1.099 118 R HN 0.584 nan 8.270 nan 0.000 0.459 119 M N -0.052 119.629 119.600 0.136 0.000 2.833 119 M HA 0.524 5.005 4.480 0.002 0.000 0.270 119 M C -2.992 173.476 176.300 0.281 0.000 1.209 119 M CA -2.506 52.882 55.300 0.146 0.000 0.826 119 M CB 2.131 34.792 32.600 0.103 0.000 1.657 119 M HN 0.155 nan 8.290 nan 0.000 0.492 120 P HA 0.123 nan 4.420 nan 0.000 0.270 120 P C -0.055 177.317 177.300 0.119 0.000 1.223 120 P CA -0.232 63.023 63.100 0.257 0.000 0.785 120 P CB 0.307 32.083 31.700 0.127 0.000 0.923 121 F N 2.039 121.759 119.950 -0.383 0.000 2.126 121 F HA -0.240 4.287 4.527 0.001 0.000 0.299 121 F C 2.200 177.796 175.800 -0.339 0.000 1.096 121 F CA 2.432 59.944 58.000 -0.813 0.000 1.255 121 F CB -0.830 37.515 39.000 -1.092 0.000 0.997 121 F HN 0.292 nan 8.300 nan 0.000 0.479 122 S N -0.139 115.430 115.700 -0.218 0.000 2.382 122 S HA -0.193 4.278 4.470 0.002 0.000 0.228 122 S C 2.015 176.473 174.600 -0.236 0.000 1.027 122 S CA 0.977 59.034 58.200 -0.238 0.000 0.991 122 S CB -0.516 62.640 63.200 -0.073 0.000 0.823 122 S HN 0.315 nan 8.310 nan 0.000 0.469 123 K N 1.224 121.533 120.400 -0.151 0.000 2.062 123 K HA 0.136 4.457 4.320 0.002 0.000 0.205 123 K C 2.301 178.821 176.600 -0.133 0.000 1.051 123 K CA 1.064 57.292 56.287 -0.099 0.000 0.941 123 K CB -1.090 31.395 32.500 -0.025 0.000 0.719 123 K HN 0.408 nan 8.250 nan 0.000 0.440 124 V N 1.955 121.761 119.914 -0.179 0.000 2.295 124 V HA -0.225 3.896 4.120 0.002 0.000 0.246 124 V C 2.368 178.297 176.094 -0.275 0.000 1.049 124 V CA 1.630 63.827 62.300 -0.171 0.000 1.024 124 V CB -0.415 31.336 31.823 -0.120 0.000 0.648 124 V HN 0.305 nan 8.190 nan 0.000 0.447 125 K N 0.217 120.320 120.400 -0.495 0.000 2.032 125 K HA -0.204 4.117 4.320 0.002 0.000 0.209 125 K C 2.342 178.797 176.600 -0.241 0.000 1.048 125 K CA 1.668 57.692 56.287 -0.438 0.000 0.927 125 K CB -0.478 31.681 32.500 -0.568 0.000 0.712 125 K HN 0.480 nan 8.250 nan 0.000 0.441 126 A N 1.660 124.360 122.820 -0.200 0.000 1.877 126 A HA -0.170 4.150 4.320 0.002 0.000 0.216 126 A C 2.142 179.676 177.584 -0.084 0.000 1.186 126 A CA 1.249 53.215 52.037 -0.118 0.000 0.620 126 A CB -0.665 18.279 19.000 -0.093 0.000 0.822 126 A HN 0.329 nan 8.150 nan 0.000 0.443 127 L N -0.436 120.739 121.223 -0.080 0.000 1.989 127 L HA -0.248 4.093 4.340 0.002 0.000 0.211 127 L C 2.583 179.434 176.870 -0.032 0.000 1.071 127 L CA 2.244 57.060 54.840 -0.040 0.000 0.749 127 L CB -0.469 41.575 42.059 -0.025 0.000 0.890 127 L HN 0.500 nan 8.230 nan 0.000 0.431 128 c N -0.951 117.607 118.600 -0.070 0.000 2.429 128 c HA -0.162 4.409 4.570 0.002 0.000 0.277 128 c C 3.258 177.304 174.090 -0.073 0.000 1.262 128 c CA 1.173 57.450 56.329 -0.087 0.000 1.733 128 c CB -0.941 41.468 42.510 -0.169 0.000 2.010 128 c HN 0.730 nan 8.230 nan 0.000 0.483 129 S N 0.357 116.007 115.700 -0.084 0.000 2.359 129 S HA -0.261 4.210 4.470 0.002 0.000 0.224 129 S C 1.958 176.547 174.600 -0.019 0.000 1.035 129 S CA 2.096 60.260 58.200 -0.060 0.000 1.018 129 S CB -0.455 62.702 63.200 -0.071 0.000 0.876 129 S HN 0.754 nan 8.310 nan 0.000 0.448 130 E N 0.053 120.246 120.200 -0.012 0.000 2.153 130 E HA -0.087 4.264 4.350 0.002 0.000 0.194 130 E C 1.497 178.119 176.600 0.037 0.000 0.988 130 E CA 1.025 57.429 56.400 0.006 0.000 0.811 130 E CB -0.144 29.556 29.700 0.001 0.000 0.746 130 E HN 0.581 nan 8.360 nan 0.000 0.466 131 L N 0.300 121.567 121.223 0.074 0.000 2.627 131 L HA 0.184 4.525 4.340 0.002 0.000 0.233 131 L C 0.366 177.373 176.870 0.228 0.000 1.144 131 L CA 0.029 54.959 54.840 0.151 0.000 0.892 131 L CB -0.152 42.062 42.059 0.258 0.000 1.039 131 L HN 0.107 nan 8.230 nan 0.000 0.442 132 R N 0.143 120.720 120.500 0.128 0.000 3.423 132 R HA -0.156 4.185 4.340 0.002 0.000 0.271 132 R C 0.363 176.749 176.300 0.143 0.000 1.093 132 R CA 0.365 56.533 56.100 0.113 0.000 0.730 132 R CB -2.017 28.347 30.300 0.106 0.000 1.190 132 R HN 0.565 nan 8.270 nan 0.000 0.437 133 G N -1.003 107.788 108.800 -0.016 0.000 3.166 133 G HA2 0.775 4.736 3.960 0.002 0.000 0.267 133 G HA3 0.775 4.736 3.960 0.002 0.000 0.267 133 G C -0.464 174.244 174.900 -0.320 0.000 1.256 133 G CA 0.265 45.120 45.100 -0.407 0.000 0.859 133 G HN 0.227 nan 8.290 nan 0.000 0.590 134 T N -3.412 110.900 114.554 -0.403 0.000 2.821 134 T HA 0.548 4.899 4.350 0.002 0.000 0.306 134 T C -0.558 174.017 174.700 -0.208 0.000 1.313 134 T CA -0.555 61.408 62.100 -0.229 0.000 1.012 134 T CB 1.223 70.007 68.868 -0.141 0.000 1.298 134 T HN 0.746 nan 8.240 nan 0.000 0.502 135 V N 1.972 121.810 119.914 -0.126 0.000 2.694 135 V HA 0.420 4.541 4.120 0.002 0.000 0.306 135 V C 1.517 177.599 176.094 -0.020 0.000 1.054 135 V CA 0.106 62.370 62.300 -0.060 0.000 1.161 135 V CB -0.195 31.631 31.823 0.005 0.000 0.916 135 V HN 1.287 nan 8.190 nan 0.000 0.490 136 A N 6.837 129.653 122.820 -0.006 0.000 2.565 136 A HA 0.363 4.684 4.320 0.002 0.000 0.237 136 A C -0.143 177.436 177.584 -0.008 0.000 1.053 136 A CA 0.323 52.374 52.037 0.024 0.000 0.755 136 A CB -0.325 18.642 19.000 -0.055 0.000 0.980 136 A HN 0.746 nan 8.150 nan 0.000 0.506 137 I N 4.443 125.042 120.570 0.048 0.000 2.439 137 I HA 0.274 4.445 4.170 0.002 0.000 0.283 137 I C -2.554 173.617 176.117 0.090 0.000 1.023 137 I CA -2.047 59.288 61.300 0.058 0.000 1.100 137 I CB 2.463 40.514 38.000 0.085 0.000 1.238 137 I HN 0.368 nan 8.210 nan 0.000 0.445 138 P HA 0.281 nan 4.420 nan 0.000 0.287 138 P C 0.078 177.580 177.300 0.337 0.000 1.307 138 P CA -0.545 62.681 63.100 0.210 0.000 0.777 138 P CB 0.737 32.665 31.700 0.380 0.000 0.883 139 R N 2.259 122.841 120.500 0.137 0.000 2.280 139 R HA 0.168 4.508 4.340 0.002 0.000 0.195 139 R C 0.306 176.471 176.300 -0.225 0.000 0.935 139 R CA 0.479 56.626 56.100 0.078 0.000 1.033 139 R CB -0.433 29.863 30.300 -0.007 0.000 0.964 139 R HN 0.639 nan 8.270 nan 0.000 0.489 140 N N -2.899 115.452 118.700 -0.581 0.000 3.179 140 N HA 0.199 4.940 4.740 0.002 0.000 0.250 140 N C 0.048 175.004 175.510 -0.924 0.000 1.507 140 N CA -0.104 52.269 53.050 -1.129 0.000 0.883 140 N CB 0.200 38.410 38.487 -0.461 0.000 1.435 140 N HN -0.215 nan 8.380 nan 0.000 0.532 141 A N -0.456 121.972 122.820 -0.655 0.000 1.972 141 A HA -0.185 4.136 4.320 0.002 0.000 0.219 141 A C 1.759 179.291 177.584 -0.087 0.000 1.169 141 A CA 1.905 53.833 52.037 -0.183 0.000 0.635 141 A CB -0.985 17.979 19.000 -0.060 0.000 0.810 141 A HN 0.821 nan 8.150 nan 0.000 0.446 142 E N 0.037 120.178 120.200 -0.099 0.000 2.031 142 E HA -0.233 4.118 4.350 0.002 0.000 0.193 142 E C 1.876 178.483 176.600 0.013 0.000 0.994 142 E CA 1.440 57.825 56.400 -0.026 0.000 0.800 142 E CB -0.196 29.493 29.700 -0.018 0.000 0.752 142 E HN 0.743 nan 8.360 nan 0.000 0.447 143 E N 0.166 120.370 120.200 0.007 0.000 2.110 143 E HA -0.200 4.151 4.350 0.002 0.000 0.193 143 E C 1.994 178.564 176.600 -0.050 0.000 0.988 143 E CA 1.073 57.516 56.400 0.072 0.000 0.804 143 E CB -0.170 29.604 29.700 0.124 0.000 0.745 143 E HN 0.223 nan 8.360 nan 0.000 0.458 144 N N 1.260 119.961 118.700 0.002 0.000 2.120 144 N HA -0.202 4.539 4.740 0.002 0.000 0.188 144 N C 1.695 177.210 175.510 0.007 0.000 1.024 144 N CA 1.364 54.454 53.050 0.067 0.000 0.852 144 N CB 0.042 38.659 38.487 0.216 0.000 1.003 144 N HN -0.026 nan 8.380 nan 0.000 0.424 145 K N -0.424 119.982 120.400 0.012 0.000 2.148 145 K HA 0.007 4.328 4.320 0.002 0.000 0.204 145 K C 1.797 178.399 176.600 0.002 0.000 1.050 145 K CA 1.063 57.357 56.287 0.012 0.000 0.942 145 K CB -0.157 32.354 32.500 0.019 0.000 0.724 145 K HN 0.235 nan 8.250 nan 0.000 0.446 146 A N 1.146 123.970 122.820 0.007 0.000 1.898 146 A HA -0.097 4.224 4.320 0.002 0.000 0.216 146 A C 2.026 179.574 177.584 -0.060 0.000 1.181 146 A CA 1.250 53.322 52.037 0.058 0.000 0.620 146 A CB -0.470 18.676 19.000 0.244 0.000 0.819 146 A HN 0.316 nan 8.150 nan 0.000 0.442 147 I N -0.639 119.740 120.570 -0.319 0.000 2.315 147 I HA -0.279 3.892 4.170 0.002 0.000 0.248 147 I C 2.784 178.813 176.117 -0.147 0.000 1.117 147 I CA 1.638 62.692 61.300 -0.411 0.000 1.404 147 I CB -0.315 37.356 38.000 -0.548 0.000 1.071 147 I HN 0.529 nan 8.210 nan 0.000 0.419 148 Q N 1.266 121.018 119.800 -0.080 0.000 2.084 148 Q HA -0.256 4.084 4.340 0.002 0.000 0.202 148 Q C 1.971 177.974 176.000 0.005 0.000 0.978 148 Q CA 1.815 57.605 55.803 -0.020 0.000 0.844 148 Q CB 0.016 28.758 28.738 0.006 0.000 0.898 148 Q HN 0.539 nan 8.270 nan 0.000 0.426 149 E N -0.557 119.652 120.200 0.015 0.000 2.150 149 E HA -0.140 4.211 4.350 0.002 0.000 0.193 149 E C 2.031 178.668 176.600 0.062 0.000 0.985 149 E CA 1.224 57.647 56.400 0.039 0.000 0.814 149 E CB 0.188 29.915 29.700 0.045 0.000 0.752 149 E HN 0.211 nan 8.360 nan 0.000 0.466 150 V N 1.145 121.096 119.914 0.061 0.000 2.407 150 V HA -0.174 3.947 4.120 0.002 0.000 0.245 150 V C 2.249 178.396 176.094 0.088 0.000 1.041 150 V CA 1.643 63.996 62.300 0.089 0.000 1.040 150 V CB -0.488 31.400 31.823 0.108 0.000 0.671 150 V HN 0.288 nan 8.190 nan 0.000 0.455 151 A N -1.025 121.824 122.820 0.049 0.000 1.841 151 A HA -0.175 4.146 4.320 0.002 0.000 0.214 151 A C 1.642 179.293 177.584 0.111 0.000 1.195 151 A CA 1.788 53.862 52.037 0.061 0.000 0.611 151 A CB -0.250 18.757 19.000 0.012 0.000 0.835 151 A HN 0.414 nan 8.150 nan 0.000 0.443 152 K N -1.333 119.112 120.400 0.075 0.000 3.472 152 K HA -0.154 4.167 4.320 0.002 0.000 0.315 152 K C 0.212 176.842 176.600 0.051 0.000 1.320 152 K CA 1.430 57.756 56.287 0.065 0.000 0.962 152 K CB -2.471 30.077 32.500 0.080 0.000 1.251 152 K HN 0.786 nan 8.250 nan 0.000 0.443 153 T N -1.442 113.142 114.554 0.048 0.000 2.663 153 T HA 0.278 4.629 4.350 0.002 0.000 0.305 153 T C -1.368 173.347 174.700 0.024 0.000 1.660 153 T CA 0.181 62.305 62.100 0.039 0.000 0.976 153 T CB 1.183 70.081 68.868 0.051 0.000 1.705 153 T HN 0.203 nan 8.240 nan 0.000 0.494 154 S N 1.126 116.842 115.700 0.026 0.000 2.546 154 S HA 0.588 5.059 4.470 0.002 0.000 0.290 154 S C 0.085 174.664 174.600 -0.035 0.000 1.290 154 S CA 0.024 58.215 58.200 -0.015 0.000 1.069 154 S CB 0.127 63.349 63.200 0.038 0.000 0.846 154 S HN 1.342 nan 8.310 nan 0.000 0.495 155 A N 3.151 125.891 122.820 -0.134 0.000 2.486 155 A HA 0.698 5.019 4.320 0.002 0.000 0.300 155 A C -0.594 176.899 177.584 -0.151 0.000 1.048 155 A CA -0.948 51.030 52.037 -0.099 0.000 0.696 155 A CB 0.748 19.731 19.000 -0.028 0.000 1.278 155 A HN 0.770 nan 8.150 nan 0.000 0.405 156 F N 0.969 120.921 119.950 0.004 0.000 2.506 156 F HA 0.401 4.929 4.527 0.001 0.000 0.351 156 F C 0.549 176.318 175.800 -0.052 0.000 1.136 156 F CA 0.513 58.515 58.000 0.003 0.000 1.298 156 F CB 0.651 39.790 39.000 0.233 0.000 1.145 156 F HN 0.347 nan 8.300 nan 0.000 0.593 157 L N 1.201 122.496 121.223 0.119 0.000 2.319 157 L HA 0.464 4.805 4.340 0.002 0.000 0.267 157 L C 0.785 177.707 176.870 0.086 0.000 1.011 157 L CA -0.956 53.848 54.840 -0.060 0.000 0.818 157 L CB 1.671 43.479 42.059 -0.419 0.000 1.316 157 L HN 0.711 nan 8.230 nan 0.000 0.432 158 G N 2.495 111.347 108.800 0.087 0.000 3.455 158 G HA2 0.416 4.377 3.960 0.002 0.000 0.250 158 G HA3 0.416 4.377 3.960 0.002 0.000 0.250 158 G C -0.144 174.850 174.900 0.156 0.000 1.071 158 G CA 0.113 45.325 45.100 0.186 0.000 1.812 158 G HN 0.330 nan 8.290 nan 0.000 0.643 159 I N 0.872 121.465 120.570 0.039 0.000 2.569 159 I HA 0.493 4.664 4.170 0.002 0.000 0.290 159 I C -0.177 175.959 176.117 0.031 0.000 1.088 159 I CA -0.677 60.630 61.300 0.010 0.000 1.047 159 I CB 2.699 40.619 38.000 -0.132 0.000 1.237 159 I HN 0.193 nan 8.210 nan 0.000 0.421 160 T N 0.087 114.691 114.554 0.084 0.000 2.843 160 T HA 0.394 4.745 4.350 0.002 0.000 0.302 160 T C -1.006 173.592 174.700 -0.169 0.000 1.232 160 T CA -0.711 61.389 62.100 0.001 0.000 1.009 160 T CB 2.176 70.926 68.868 -0.196 0.000 1.254 160 T HN 0.653 nan 8.240 nan 0.000 0.504 161 D N -0.225 119.879 120.400 -0.493 0.000 2.788 161 D HA 0.081 4.722 4.640 0.002 0.000 0.289 161 D C 0.943 177.030 176.300 -0.355 0.000 1.340 161 D CA -0.357 53.243 54.000 -0.666 0.000 0.831 161 D CB 0.090 40.060 40.800 -1.382 0.000 1.103 161 D HN 0.898 nan 8.370 nan 0.000 0.476 162 E N 0.041 120.109 120.200 -0.221 0.000 2.150 162 E HA -0.141 4.210 4.350 0.002 0.000 0.193 162 E C 1.223 177.760 176.600 -0.105 0.000 0.985 162 E CA 0.714 57.033 56.400 -0.136 0.000 0.814 162 E CB -0.131 29.518 29.700 -0.085 0.000 0.752 162 E HN 0.085 nan 8.360 nan 0.000 0.466 163 V N 0.804 120.658 119.914 -0.100 0.000 2.379 163 V HA -0.060 4.061 4.120 0.002 0.000 0.245 163 V C 0.917 176.963 176.094 -0.080 0.000 1.044 163 V CA 1.627 63.884 62.300 -0.070 0.000 1.036 163 V CB -0.100 31.694 31.823 -0.049 0.000 0.664 163 V HN 0.272 nan 8.190 nan 0.000 0.453 164 T N 0.206 114.692 114.554 -0.113 0.000 3.066 164 T HA 0.287 4.638 4.350 0.002 0.000 0.318 164 T C -0.722 173.883 174.700 -0.159 0.000 0.979 164 T CA -0.484 61.552 62.100 -0.107 0.000 1.025 164 T CB 1.806 70.627 68.868 -0.079 0.000 1.002 164 T HN 0.280 nan 8.240 nan 0.000 0.453 165 E N 1.796 121.908 120.200 -0.146 0.000 2.608 165 E HA 0.284 4.635 4.350 0.002 0.000 0.259 165 E C 1.466 177.959 176.600 -0.178 0.000 0.951 165 E CA 1.950 58.245 56.400 -0.175 0.000 0.945 165 E CB -0.285 29.346 29.700 -0.114 0.000 0.916 165 E HN 0.943 nan 8.360 nan 0.000 0.477 166 G N 3.497 112.147 108.800 -0.250 0.000 2.284 166 G HA2 -0.354 3.607 3.960 0.002 0.000 0.247 166 G HA3 -0.354 3.607 3.960 0.002 0.000 0.247 166 G C 0.206 175.031 174.900 -0.125 0.000 1.012 166 G CA 0.498 45.506 45.100 -0.154 0.000 0.618 166 G HN 0.683 nan 8.290 nan 0.000 0.521 167 Q N 0.929 120.609 119.800 -0.199 0.000 2.466 167 Q HA 0.671 5.012 4.340 0.002 0.000 0.242 167 Q C -0.375 175.523 176.000 -0.170 0.000 1.046 167 Q CA -0.861 54.888 55.803 -0.091 0.000 0.841 167 Q CB -0.250 28.451 28.738 -0.063 0.000 1.193 167 Q HN 0.214 nan 8.270 nan 0.000 0.508 168 F N 3.536 123.491 119.950 0.008 0.000 2.471 168 F HA 0.366 4.893 4.527 0.001 0.000 0.353 168 F C 0.492 176.235 175.800 -0.094 0.000 1.113 168 F CA 0.171 58.167 58.000 -0.006 0.000 1.262 168 F CB 0.671 39.732 39.000 0.102 0.000 1.146 168 F HN 0.366 nan 8.300 nan 0.000 0.578 169 M N 2.752 122.353 119.600 0.002 0.000 2.572 169 M HA 0.327 4.808 4.480 0.002 0.000 0.299 169 M C -1.045 175.186 176.300 -0.114 0.000 1.205 169 M CA -1.044 54.203 55.300 -0.088 0.000 0.876 169 M CB 1.829 34.420 32.600 -0.016 0.000 1.728 169 M HN 0.425 nan 8.290 nan 0.000 0.458 170 Y N 0.018 120.379 120.300 0.102 0.000 2.336 170 Y HA 0.160 4.712 4.550 0.003 0.000 0.331 170 Y C 1.723 177.666 175.900 0.071 0.000 1.211 170 Y CA -0.495 57.654 58.100 0.083 0.000 1.346 170 Y CB 0.566 39.070 38.460 0.074 0.000 1.271 170 Y HN 0.538 nan 8.280 nan 0.000 0.538 171 V N -1.353 118.698 119.914 0.229 0.000 2.720 171 V HA -0.218 3.902 4.120 0.002 0.000 0.256 171 V C 1.320 177.488 176.094 0.122 0.000 1.082 171 V CA 2.088 64.486 62.300 0.163 0.000 1.101 171 V CB -1.337 30.591 31.823 0.174 0.000 0.693 171 V HN 0.960 nan 8.190 nan 0.000 0.479 172 T N -2.300 112.336 114.554 0.136 0.000 3.107 172 T HA 0.544 4.895 4.350 0.002 0.000 0.249 172 T C 0.944 175.704 174.700 0.100 0.000 1.096 172 T CA 0.450 62.601 62.100 0.084 0.000 1.012 172 T CB -0.291 68.602 68.868 0.042 0.000 0.977 172 T HN 1.837 nan 8.240 nan 0.000 0.527 173 G N -0.647 108.244 108.800 0.152 0.000 2.742 173 G HA2 0.467 4.428 3.960 0.002 0.000 0.686 173 G HA3 0.467 4.428 3.960 0.002 0.000 0.686 173 G C -0.050 174.985 174.900 0.226 0.000 1.220 173 G CA -0.549 44.636 45.100 0.143 0.000 0.783 173 G HN 1.798 nan 8.290 nan 0.000 0.646 174 G N 0.359 109.272 108.800 0.188 0.000 2.712 174 G HA2 0.306 4.267 3.960 0.002 0.000 0.686 174 G HA3 0.306 4.267 3.960 0.002 0.000 0.686 174 G C -0.134 174.888 174.900 0.204 0.000 1.181 174 G CA 0.054 45.293 45.100 0.231 0.000 0.762 174 G HN 1.138 nan 8.290 nan 0.000 0.641 175 R N 0.097 120.677 120.500 0.134 0.000 2.543 175 R HA 0.389 4.730 4.340 0.002 0.000 0.277 175 R C 0.820 177.109 176.300 -0.018 0.000 1.074 175 R CA -0.732 55.394 56.100 0.044 0.000 1.076 175 R CB 0.832 31.173 30.300 0.068 0.000 0.993 175 R HN 0.633 nan 8.270 nan 0.000 0.459 176 L N 2.668 123.783 121.223 -0.180 0.000 2.499 176 L HA -0.043 4.298 4.340 0.002 0.000 0.273 176 L C 0.922 177.839 176.870 0.078 0.000 1.195 176 L CA 1.097 55.792 54.840 -0.242 0.000 0.882 176 L CB 0.870 42.886 42.059 -0.073 0.000 1.133 176 L HN 0.885 nan 8.230 nan 0.000 0.483 177 T N 2.002 116.695 114.554 0.231 0.000 3.422 177 T HA 0.147 4.498 4.350 0.002 0.000 0.192 177 T C 0.397 175.203 174.700 0.176 0.000 0.857 177 T CA 0.051 62.280 62.100 0.215 0.000 1.400 177 T CB -0.812 68.209 68.868 0.256 0.000 1.864 177 T HN 0.395 nan 8.240 nan 0.000 0.415 178 Y N 3.689 124.068 120.300 0.131 0.000 2.811 178 Y HA 0.361 4.913 4.550 0.003 0.000 0.334 178 Y C 0.107 175.960 175.900 -0.077 0.000 1.247 178 Y CA 0.324 58.439 58.100 0.024 0.000 1.526 178 Y CB 0.272 38.760 38.460 0.046 0.000 1.284 178 Y HN 0.761 nan 8.280 nan 0.000 0.586 179 S N 3.387 118.318 115.700 -1.282 0.000 2.607 179 S HA 0.415 4.886 4.470 0.002 0.000 0.273 179 S C -1.078 172.304 174.600 -2.031 0.000 1.148 179 S CA -1.016 56.175 58.200 -1.681 0.000 0.833 179 S CB 1.849 64.500 63.200 -0.915 0.000 1.130 179 S HN 0.716 nan 8.310 nan 0.000 0.470 180 N N -0.252 116.904 118.700 -2.574 0.000 2.595 180 N HA 0.295 5.036 4.740 0.002 0.000 0.291 180 N C -1.709 173.153 175.510 -1.080 0.000 1.706 180 N CA -0.519 51.559 53.050 -1.621 0.000 0.867 180 N CB 0.116 37.720 38.487 -1.473 0.000 1.414 180 N HN 0.715 nan 8.380 nan 0.000 0.492 181 W N 1.981 122.916 121.300 -0.608 0.000 2.231 181 W HA 0.142 4.804 4.660 0.002 0.000 0.341 181 W C 1.012 177.427 176.519 -0.174 0.000 1.298 181 W CA -0.401 56.794 57.345 -0.249 0.000 1.266 181 W CB 0.645 29.988 29.460 -0.194 0.000 1.172 181 W HN -0.123 nan 8.180 nan 0.000 0.568 182 K N 2.265 122.788 120.400 0.206 0.000 2.230 182 K HA 0.060 4.380 4.320 0.002 0.000 0.253 182 K C 0.331 176.974 176.600 0.072 0.000 1.008 182 K CA -0.719 55.623 56.287 0.093 0.000 0.910 182 K CB 0.361 32.915 32.500 0.090 0.000 0.994 182 K HN 0.324 nan 8.250 nan 0.000 0.495 183 K N 1.605 122.021 120.400 0.027 0.000 2.485 183 K HA -0.152 4.169 4.320 0.002 0.000 0.277 183 K C -0.566 176.029 176.600 -0.008 0.000 0.990 183 K CA 0.560 56.849 56.287 0.004 0.000 0.994 183 K CB 0.242 32.739 32.500 -0.004 0.000 0.906 183 K HN 0.603 nan 8.250 nan 0.000 0.488 184 D N 1.318 121.698 120.400 -0.035 0.000 3.041 184 D HA -0.149 4.492 4.640 0.002 0.000 0.220 184 D C -0.768 175.480 176.300 -0.087 0.000 1.157 184 D CA 1.143 55.109 54.000 -0.056 0.000 0.876 184 D CB -0.363 40.416 40.800 -0.036 0.000 1.107 184 D HN 0.564 nan 8.370 nan 0.000 0.422 185 E N -0.027 120.104 120.200 -0.116 0.000 2.312 185 E HA 0.433 4.784 4.350 0.002 0.000 0.267 185 E C -2.244 173.997 176.600 -0.597 0.000 0.894 185 E CA -1.562 54.710 56.400 -0.213 0.000 0.773 185 E CB 2.293 31.994 29.700 0.001 0.000 1.241 185 E HN -0.020 nan 8.360 nan 0.000 0.432 186 P HA 0.165 nan 4.420 nan 0.000 0.274 186 P C -0.033 177.079 177.300 -0.313 0.000 1.237 186 P CA -0.159 62.509 63.100 -0.721 0.000 0.793 186 P CB 0.861 31.955 31.700 -1.011 0.000 0.977 187 N N -0.345 118.264 118.700 -0.151 0.000 2.118 187 N HA -0.007 4.734 4.740 0.002 0.000 0.226 187 N C -0.042 175.444 175.510 -0.041 0.000 1.305 187 N CA -0.134 52.864 53.050 -0.087 0.000 0.890 187 N CB -0.849 37.598 38.487 -0.067 0.000 1.118 187 N HN 0.273 nan 8.380 nan 0.000 0.511 188 D N 0.336 120.729 120.400 -0.012 0.000 2.704 188 D HA -0.179 4.462 4.640 0.002 0.000 0.232 188 D C -0.753 175.547 176.300 -0.001 0.000 1.183 188 D CA 0.329 54.332 54.000 0.004 0.000 0.647 188 D CB -1.140 39.651 40.800 -0.014 0.000 1.013 188 D HN 0.190 nan 8.370 nan 0.000 0.415 189 V N 0.403 120.321 119.914 0.006 0.000 2.901 189 V HA 0.382 4.502 4.120 0.002 0.000 0.307 189 V C 2.047 178.147 176.094 0.010 0.000 1.084 189 V CA 1.298 63.602 62.300 0.006 0.000 1.184 189 V CB 0.666 32.496 31.823 0.012 0.000 0.941 189 V HN 0.856 nan 8.190 nan 0.000 0.493 190 G N 4.725 113.528 108.800 0.006 0.000 2.622 190 G HA2 -0.366 3.595 3.960 0.002 0.000 0.307 190 G HA3 -0.366 3.595 3.960 0.002 0.000 0.307 190 G C 1.099 176.001 174.900 0.004 0.000 1.226 190 G CA 0.995 46.099 45.100 0.007 0.000 0.997 190 G HN 1.729 nan 8.290 nan 0.000 0.551 191 S N 0.792 116.496 115.700 0.007 0.000 2.555 191 S HA 0.453 4.924 4.470 0.002 0.000 0.230 191 S C 1.374 175.975 174.600 0.001 0.000 0.978 191 S CA 1.122 59.325 58.200 0.004 0.000 0.934 191 S CB -0.126 63.078 63.200 0.007 0.000 0.766 191 S HN 2.700 nan 8.310 nan 0.000 0.533 192 G N -0.011 108.792 108.800 0.006 0.000 2.348 192 G HA2 0.260 4.221 3.960 0.002 0.000 0.606 192 G HA3 0.260 4.221 3.960 0.002 0.000 0.606 192 G C -1.806 173.106 174.900 0.019 0.000 1.466 192 G CA -1.095 44.007 45.100 0.003 0.000 0.950 192 G HN 0.209 nan 8.290 nan 0.000 0.657 193 E N 0.353 120.568 120.200 0.024 0.000 2.302 193 E HA 0.395 4.745 4.350 0.002 0.000 0.263 193 E C -0.906 175.730 176.600 0.060 0.000 0.897 193 E CA -0.740 55.695 56.400 0.058 0.000 0.809 193 E CB 1.878 31.625 29.700 0.079 0.000 1.270 193 E HN 0.349 nan 8.360 nan 0.000 0.410 194 D N 0.909 121.323 120.400 0.023 0.000 2.441 194 D HA 0.114 4.755 4.640 0.002 0.000 0.210 194 D C 0.109 176.403 176.300 -0.010 0.000 1.102 194 D CA 0.182 54.158 54.000 -0.040 0.000 0.840 194 D CB 0.449 41.181 40.800 -0.114 0.000 0.990 194 D HN 0.244 nan 8.370 nan 0.000 0.505 195 c N 0.089 118.694 118.600 0.008 0.000 2.423 195 c HA 0.739 5.309 4.570 0.002 0.000 0.378 195 c C 0.130 174.290 174.090 0.118 0.000 1.244 195 c CA -0.616 55.657 56.329 -0.093 0.000 1.978 195 c CB 2.004 44.353 42.510 -0.268 0.000 2.252 195 c HN -0.086 nan 8.230 nan 0.000 0.526 196 V N 1.169 121.113 119.914 0.050 0.000 2.709 196 V HA 0.652 4.773 4.120 0.002 0.000 0.308 196 V C -0.119 175.900 176.094 -0.125 0.000 1.062 196 V CA -0.311 61.974 62.300 -0.025 0.000 0.901 196 V CB 2.018 33.713 31.823 -0.214 0.000 1.003 196 V HN 1.041 nan 8.190 nan 0.000 0.425 197 T N 1.870 116.279 114.554 -0.242 0.000 2.887 197 T HA 0.757 5.108 4.350 0.002 0.000 0.288 197 T C -0.543 173.964 174.700 -0.321 0.000 1.021 197 T CA -0.535 61.341 62.100 -0.373 0.000 1.000 197 T CB 2.015 70.503 68.868 -0.633 0.000 1.034 197 T HN 0.651 nan 8.240 nan 0.000 0.467 198 I N 3.775 124.165 120.570 -0.299 0.000 2.396 198 I HA 0.574 4.745 4.170 0.002 0.000 0.292 198 I C 0.166 176.235 176.117 -0.079 0.000 0.999 198 I CA -0.919 60.288 61.300 -0.155 0.000 1.310 198 I CB 0.908 38.827 38.000 -0.136 0.000 1.404 198 I HN 0.774 nan 8.210 nan 0.000 0.496 199 V N 3.421 123.336 119.914 0.001 0.000 3.463 199 V HA 0.437 4.558 4.120 0.002 0.000 0.302 199 V C 0.876 176.978 176.094 0.013 0.000 1.097 199 V CA -0.280 62.017 62.300 -0.005 0.000 1.003 199 V CB 0.946 32.776 31.823 0.011 0.000 1.229 199 V HN 0.759 nan 8.190 nan 0.000 0.444 200 D N 1.805 122.214 120.400 0.014 0.000 2.157 200 D HA -0.212 4.429 4.640 0.002 0.000 0.191 200 D C 1.547 177.859 176.300 0.020 0.000 1.004 200 D CA 2.639 56.650 54.000 0.017 0.000 0.854 200 D CB -0.440 40.370 40.800 0.017 0.000 0.936 200 D HN 0.951 nan 8.370 nan 0.000 0.446 201 N N -1.005 117.708 118.700 0.022 0.000 2.322 201 N HA 0.139 4.880 4.740 0.002 0.000 0.194 201 N C 1.278 176.805 175.510 0.028 0.000 1.126 201 N CA 0.893 53.956 53.050 0.021 0.000 0.845 201 N CB 0.537 39.033 38.487 0.015 0.000 0.976 201 N HN 0.228 nan 8.380 nan 0.000 0.475 202 G N -0.514 108.313 108.800 0.045 0.000 2.241 202 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 202 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 202 G C -0.104 174.865 174.900 0.115 0.000 0.998 202 G CA 0.244 45.388 45.100 0.073 0.000 0.621 202 G HN 0.323 nan 8.290 nan 0.000 0.519 203 L N -0.279 120.988 121.223 0.074 0.000 2.476 203 L HA 0.542 4.883 4.340 0.002 0.000 0.255 203 L C 0.718 177.740 176.870 0.254 0.000 1.218 203 L CA -0.703 54.167 54.840 0.052 0.000 0.819 203 L CB 0.241 42.313 42.059 0.021 0.000 1.119 203 L HN 0.161 nan 8.230 nan 0.000 0.485 204 W N 0.489 121.714 121.300 -0.125 0.000 2.639 204 W HA 0.453 5.113 4.660 0.001 0.000 0.347 204 W C -0.272 176.303 176.519 0.094 0.000 1.067 204 W CA -0.991 56.265 57.345 -0.149 0.000 1.218 204 W CB 0.773 29.909 29.460 -0.540 0.000 1.393 204 W HN 0.299 nan 8.180 nan 0.000 0.557 205 N N 1.504 120.390 118.700 0.310 0.000 2.369 205 N HA 0.162 4.903 4.740 0.002 0.000 0.287 205 N C -1.480 174.167 175.510 0.228 0.000 1.067 205 N CA -0.463 52.749 53.050 0.270 0.000 0.888 205 N CB 1.270 39.821 38.487 0.105 0.000 1.616 205 N HN 0.331 nan 8.380 nan 0.000 0.482 206 D N 1.458 121.999 120.400 0.237 0.000 2.345 206 D HA 0.416 5.056 4.640 0.002 0.000 0.247 206 D C 0.387 176.754 176.300 0.111 0.000 1.108 206 D CA -0.274 53.842 54.000 0.193 0.000 0.894 206 D CB 1.216 42.140 40.800 0.206 0.000 1.203 206 D HN 0.321 nan 8.370 nan 0.000 0.430 207 V N -1.738 118.246 119.914 0.116 0.000 3.165 207 V HA 0.620 4.741 4.120 0.002 0.000 0.309 207 V C -0.139 176.051 176.094 0.159 0.000 1.267 207 V CA -1.134 61.236 62.300 0.116 0.000 1.067 207 V CB 1.257 33.132 31.823 0.087 0.000 1.082 207 V HN 0.651 nan 8.190 nan 0.000 0.451 208 S N -0.458 115.344 115.700 0.171 0.000 2.531 208 S HA 0.134 4.605 4.470 0.002 0.000 0.279 208 S C 1.060 175.815 174.600 0.258 0.000 1.305 208 S CA 0.132 58.428 58.200 0.161 0.000 1.058 208 S CB 0.267 63.547 63.200 0.133 0.000 0.899 208 S HN 0.935 nan 8.310 nan 0.000 0.493 209 c N 4.054 122.744 118.600 0.151 0.000 2.437 209 c HA 0.005 4.576 4.570 0.002 0.000 0.283 209 c C 2.463 176.675 174.090 0.204 0.000 1.424 209 c CA 0.030 56.419 56.329 0.100 0.000 1.782 209 c CB -1.107 41.379 42.510 -0.039 0.000 1.833 209 c HN 0.802 nan 8.230 nan 0.000 0.532 210 Q N 0.850 120.762 119.800 0.185 0.000 2.432 210 Q HA 0.237 4.578 4.340 0.002 0.000 0.205 210 Q C 1.152 177.273 176.000 0.202 0.000 0.945 210 Q CA 0.457 56.355 55.803 0.160 0.000 0.924 210 Q CB -0.484 28.314 28.738 0.099 0.000 1.016 210 Q HN 0.701 nan 8.270 nan 0.000 0.503 211 A N 0.986 123.977 122.820 0.284 0.000 2.366 211 A HA 0.323 4.644 4.320 0.002 0.000 0.249 211 A C 0.013 177.738 177.584 0.235 0.000 1.084 211 A CA -0.195 51.962 52.037 0.200 0.000 0.794 211 A CB 0.492 19.614 19.000 0.203 0.000 1.034 211 A HN 0.093 nan 8.150 nan 0.000 0.491 212 S N 1.615 117.281 115.700 -0.057 0.000 2.422 212 S HA 0.526 4.997 4.470 0.002 0.000 0.298 212 S C -0.437 173.903 174.600 -0.433 0.000 1.118 212 S CA -0.422 57.745 58.200 -0.055 0.000 1.083 212 S CB 0.041 63.220 63.200 -0.034 0.000 0.971 212 S HN 0.697 nan 8.310 nan 0.000 0.478 213 H N 0.547 119.568 119.070 -0.081 0.000 2.907 213 H HA 0.349 4.906 4.556 0.002 0.000 0.361 213 H C -0.156 175.145 175.328 -0.046 0.000 1.194 213 H CA -0.699 55.191 56.048 -0.263 0.000 1.152 213 H CB 1.212 30.487 29.762 -0.812 0.000 1.867 213 H HN 0.369 nan 8.280 nan 0.000 0.561 214 T N 1.358 115.966 114.554 0.091 0.000 2.902 214 T HA 0.227 4.577 4.350 0.002 0.000 0.301 214 T C 0.449 175.231 174.700 0.137 0.000 1.012 214 T CA -0.228 61.933 62.100 0.101 0.000 1.151 214 T CB 0.111 69.027 68.868 0.080 0.000 0.946 214 T HN 0.551 nan 8.240 nan 0.000 0.542 215 A N 3.769 126.661 122.820 0.121 0.000 2.347 215 A HA 0.552 4.873 4.320 0.002 0.000 0.287 215 A C -0.217 177.400 177.584 0.055 0.000 1.199 215 A CA -0.522 51.580 52.037 0.108 0.000 0.851 215 A CB 0.155 19.201 19.000 0.078 0.000 1.118 215 A HN 0.686 nan 8.150 nan 0.000 0.525 216 V N 3.062 123.008 119.914 0.053 0.000 2.525 216 V HA 0.286 4.407 4.120 0.002 0.000 0.299 216 V C -0.249 175.852 176.094 0.012 0.000 1.034 216 V CA -0.649 61.670 62.300 0.032 0.000 0.863 216 V CB 1.240 33.071 31.823 0.013 0.000 0.999 216 V HN 1.019 nan 8.190 nan 0.000 0.423 217 c N 3.995 122.593 118.600 -0.004 0.000 2.365 217 c HA 0.764 5.335 4.570 0.002 0.000 0.349 217 c C 0.253 174.204 174.090 -0.231 0.000 1.191 217 c CA -0.679 55.546 56.329 -0.172 0.000 2.114 217 c CB 1.016 43.373 42.510 -0.254 0.000 2.367 217 c HN 1.018 nan 8.230 nan 0.000 0.530 218 E N 0.765 120.697 120.200 -0.447 0.000 2.227 218 E HA 0.752 5.103 4.350 0.002 0.000 0.268 218 E C -1.801 174.187 176.600 -1.020 0.000 0.907 218 E CA -0.401 55.733 56.400 -0.443 0.000 0.786 218 E CB 1.246 30.942 29.700 -0.007 0.000 1.191 218 E HN 0.491 nan 8.360 nan 0.000 0.411 219 F N 0.997 120.586 119.950 -0.601 0.000 2.563 219 F HA 0.426 4.953 4.527 0.000 0.000 0.316 219 F C -2.227 173.359 175.800 -0.356 0.000 1.076 219 F CA -2.552 55.122 58.000 -0.543 0.000 0.921 219 F CB 1.874 40.298 39.000 -0.959 0.000 1.209 219 F HN 0.346 nan 8.300 nan 0.000 0.462 220 P HA 0.095 nan 4.420 nan 0.000 0.267 220 P C -0.577 176.769 177.300 0.077 0.000 1.201 220 P CA 0.027 63.137 63.100 0.016 0.000 0.775 220 P CB 0.469 32.192 31.700 0.039 0.000 0.854 221 A N 0.000 122.846 122.820 0.043 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.074 52.037 0.061 0.000 0.836 221 A CB 0.000 19.017 19.000 0.029 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486