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_C 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 1.780 122.349 120.570 -0.002 0.000 2.087 74 I HA -0.279 3.891 4.170 0.000 0.000 0.240 74 I C 2.244 178.360 176.117 -0.002 0.000 1.054 74 I CA 2.573 63.872 61.300 -0.002 0.000 1.311 74 I CB -1.630 36.369 38.000 -0.002 0.000 1.024 74 I HN 0.598 nan 8.210 nan 0.000 0.402 75 E N 0.145 120.344 120.200 -0.002 0.000 2.106 75 E HA -0.137 4.214 4.350 0.000 0.000 0.192 75 E C 2.313 178.912 176.600 -0.002 0.000 0.984 75 E CA 0.977 57.376 56.400 -0.002 0.000 0.806 75 E CB -0.070 29.629 29.700 -0.002 0.000 0.750 75 E HN 0.297 nan 8.360 nan 0.000 0.458 76 V N 1.609 121.521 119.914 -0.002 0.000 2.427 76 V HA -0.239 3.881 4.120 0.000 0.000 0.248 76 V C 2.075 178.167 176.094 -0.003 0.000 1.051 76 V CA 1.622 63.920 62.300 -0.003 0.000 1.048 76 V CB -0.368 31.453 31.823 -0.003 0.000 0.666 76 V HN 0.182 nan 8.190 nan 0.000 0.456 77 K N -0.305 120.094 120.400 -0.003 0.000 2.026 77 K HA -0.189 4.132 4.320 0.000 0.000 0.208 77 K C 2.137 178.735 176.600 -0.003 0.000 1.048 77 K CA 1.461 57.746 56.287 -0.003 0.000 0.929 77 K CB -0.409 32.089 32.500 -0.002 0.000 0.713 77 K HN 0.250 nan 8.250 nan 0.000 0.439 78 L N 1.189 122.410 121.223 -0.003 0.000 2.017 78 L HA -0.138 4.202 4.340 0.000 0.000 0.208 78 L C 2.246 179.114 176.870 -0.003 0.000 1.073 78 L CA 1.786 56.625 54.840 -0.003 0.000 0.745 78 L CB -0.702 41.356 42.059 -0.003 0.000 0.894 78 L HN 0.138 nan 8.230 nan 0.000 0.432 79 A N -0.481 122.337 122.820 -0.003 0.000 1.908 79 A HA -0.302 4.018 4.320 0.000 0.000 0.218 79 A C 2.193 179.775 177.584 -0.004 0.000 1.181 79 A CA 2.034 54.069 52.037 -0.004 0.000 0.627 79 A CB -1.040 17.957 19.000 -0.004 0.000 0.818 79 A HN 0.632 nan 8.150 nan 0.000 0.445 80 N N -0.630 118.068 118.700 -0.004 0.000 2.142 80 N HA -0.099 4.641 4.740 0.000 0.000 0.186 80 N C 1.714 177.221 175.510 -0.005 0.000 1.023 80 N CA 1.925 54.972 53.050 -0.004 0.000 0.852 80 N CB -0.336 38.149 38.487 -0.004 0.000 0.998 80 N HN 0.500 nan 8.380 nan 0.000 0.424 81 M N -0.073 119.524 119.600 -0.004 0.000 2.296 81 M HA -0.096 4.384 4.480 0.000 0.000 0.265 81 M C 1.993 178.290 176.300 -0.005 0.000 1.064 81 M CA 1.074 56.372 55.300 -0.005 0.000 1.109 81 M CB -0.189 32.409 32.600 -0.004 0.000 1.396 81 M HN 0.338 nan 8.290 nan 0.000 0.430 82 E N 0.696 120.893 120.200 -0.005 0.000 2.106 82 E HA -0.158 4.192 4.350 0.000 0.000 0.192 82 E C 1.940 178.536 176.600 -0.006 0.000 0.984 82 E CA 1.210 57.607 56.400 -0.005 0.000 0.806 82 E CB 0.097 29.794 29.700 -0.005 0.000 0.750 82 E HN 0.470 nan 8.360 nan 0.000 0.458 83 A N 1.165 123.981 122.820 -0.006 0.000 1.930 83 A HA -0.152 4.168 4.320 0.000 0.000 0.217 83 A C 1.972 179.551 177.584 -0.008 0.000 1.175 83 A CA 1.160 53.193 52.037 -0.007 0.000 0.627 83 A CB -0.327 18.669 19.000 -0.007 0.000 0.815 83 A HN 0.200 nan 8.150 nan 0.000 0.443 84 E N 0.169 120.365 120.200 -0.007 0.000 2.077 84 E HA -0.153 4.197 4.350 0.000 0.000 0.193 84 E C 1.987 178.582 176.600 -0.009 0.000 0.989 84 E CA 1.089 57.485 56.400 -0.008 0.000 0.800 84 E CB -0.427 29.269 29.700 -0.007 0.000 0.746 84 E HN 0.724 nan 8.360 nan 0.000 0.452 85 I N 1.818 122.383 120.570 -0.008 0.000 2.163 85 I HA -0.286 3.884 4.170 0.000 0.000 0.243 85 I C 2.017 178.128 176.117 -0.011 0.000 1.085 85 I CA 0.952 62.247 61.300 -0.009 0.000 1.347 85 I CB -0.334 37.662 38.000 -0.008 0.000 1.044 85 I HN 0.055 nan 8.210 nan 0.000 0.408 86 N N 0.258 118.951 118.700 -0.010 0.000 2.223 86 N HA -0.127 4.614 4.740 0.000 0.000 0.185 86 N C 1.818 177.319 175.510 -0.014 0.000 1.016 86 N CA 1.680 54.723 53.050 -0.012 0.000 0.863 86 N CB -0.456 38.025 38.487 -0.011 0.000 0.983 86 N HN 0.347 nan 8.380 nan 0.000 0.429 87 T N 1.910 116.456 114.554 -0.013 0.000 2.777 87 T HA 0.032 4.382 4.350 0.000 0.000 0.266 87 T C 2.165 176.855 174.700 -0.017 0.000 1.040 87 T CA 0.501 62.592 62.100 -0.015 0.000 1.141 87 T CB -0.129 68.731 68.868 -0.013 0.000 0.868 87 T HN 0.138 nan 8.240 nan 0.000 0.444 88 L N 0.435 121.648 121.223 -0.016 0.000 2.083 88 L HA -0.090 4.250 4.340 0.000 0.000 0.209 88 L C 2.647 179.503 176.870 -0.023 0.000 1.083 88 L CA 1.318 56.147 54.840 -0.018 0.000 0.752 88 L CB -0.400 41.650 42.059 -0.015 0.000 0.899 88 L HN 0.235 nan 8.230 nan 0.000 0.433 89 K N -0.486 119.901 120.400 -0.021 0.000 2.057 89 K HA -0.131 4.190 4.320 0.000 0.000 0.207 89 K C 2.281 178.864 176.600 -0.028 0.000 1.049 89 K CA 1.646 57.919 56.287 -0.023 0.000 0.931 89 K CB -0.170 32.319 32.500 -0.019 0.000 0.714 89 K HN 0.169 nan 8.250 nan 0.000 0.440 90 S N 1.253 116.937 115.700 -0.026 0.000 2.356 90 S HA -0.123 4.347 4.470 0.000 0.000 0.223 90 S C 1.767 176.345 174.600 -0.037 0.000 1.032 90 S CA 1.278 59.460 58.200 -0.030 0.000 1.005 90 S CB -0.089 63.096 63.200 -0.026 0.000 0.867 90 S HN 0.275 nan 8.310 nan 0.000 0.449 91 K N 0.620 120.999 120.400 -0.035 0.000 2.057 91 K HA -0.040 4.280 4.320 0.000 0.000 0.207 91 K C 2.106 178.674 176.600 -0.055 0.000 1.049 91 K CA 0.974 57.238 56.287 -0.039 0.000 0.931 91 K CB -0.384 32.098 32.500 -0.031 0.000 0.714 91 K HN 0.180 nan 8.250 nan 0.000 0.440 92 L N 2.095 123.285 121.223 -0.055 0.000 2.083 92 L HA -0.157 4.184 4.340 0.000 0.000 0.209 92 L C 1.753 178.568 176.870 -0.092 0.000 1.083 92 L CA 1.767 56.562 54.840 -0.076 0.000 0.752 92 L CB -0.267 41.756 42.059 -0.060 0.000 0.899 92 L HN 0.130 nan 8.230 nan 0.000 0.433 93 E N -0.608 119.551 120.200 -0.068 0.000 2.077 93 E HA -0.217 4.133 4.350 0.000 0.000 0.193 93 E C 2.261 178.814 176.600 -0.079 0.000 0.989 93 E CA 1.507 57.867 56.400 -0.066 0.000 0.800 93 E CB -0.252 29.420 29.700 -0.046 0.000 0.746 93 E HN 0.506 nan 8.360 nan 0.000 0.452 94 L N 0.544 121.723 121.223 -0.073 0.000 2.046 94 L HA -0.180 4.160 4.340 0.000 0.000 0.208 94 L C 2.554 179.369 176.870 -0.092 0.000 1.077 94 L CA 1.189 55.985 54.840 -0.073 0.000 0.747 94 L CB -0.590 41.434 42.059 -0.058 0.000 0.896 94 L HN 0.185 nan 8.230 nan 0.000 0.432 95 T N -0.511 113.967 114.554 -0.127 0.000 2.720 95 T HA -0.190 4.160 4.350 0.000 0.000 0.268 95 T C 1.623 176.091 174.700 -0.388 0.000 1.037 95 T CA 1.786 63.752 62.100 -0.223 0.000 1.144 95 T CB -0.390 68.327 68.868 -0.253 0.000 0.864 95 T HN 0.421 nan 8.240 nan 0.000 0.444 96 N N 0.288 118.813 118.700 -0.291 0.000 2.166 96 N HA -0.059 4.681 4.740 0.000 0.000 0.186 96 N C 1.977 177.416 175.510 -0.118 0.000 1.019 96 N CA 0.817 53.727 53.050 -0.233 0.000 0.856 96 N CB 0.013 38.415 38.487 -0.141 0.000 0.993 96 N HN 0.374 nan 8.380 nan 0.000 0.426 97 K N 0.558 120.904 120.400 -0.090 0.000 2.057 97 K HA -0.104 4.216 4.320 0.000 0.000 0.206 97 K C 1.931 178.524 176.600 -0.011 0.000 1.050 97 K CA 0.706 56.957 56.287 -0.060 0.000 0.935 97 K CB -0.167 32.291 32.500 -0.070 0.000 0.715 97 K HN 0.087 nan 8.250 nan 0.000 0.439 98 L N 1.077 122.309 121.223 0.016 0.000 2.046 98 L HA -0.168 4.172 4.340 0.000 0.000 0.208 98 L C 1.939 178.947 176.870 0.230 0.000 1.077 98 L CA 1.862 56.774 54.840 0.119 0.000 0.747 98 L CB -0.593 41.542 42.059 0.126 0.000 0.896 98 L HN 0.256 nan 8.230 nan 0.000 0.432 99 H N -1.011 118.052 119.070 -0.011 0.000 2.389 99 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 99 H C 2.109 177.384 175.328 -0.088 0.000 1.081 99 H CA 0.722 56.752 56.048 -0.030 0.000 1.345 99 H CB 0.091 29.830 29.762 -0.038 0.000 1.393 99 H HN 0.541 nan 8.280 nan 0.000 0.520 100 A N 1.356 124.155 122.820 -0.035 0.000 1.902 100 A HA -0.199 4.121 4.320 0.000 0.000 0.217 100 A C 2.150 179.543 177.584 -0.317 0.000 1.181 100 A CA 1.289 53.093 52.037 -0.389 0.000 0.623 100 A CB -0.887 17.821 19.000 -0.486 0.000 0.818 100 A HN 0.405 nan 8.150 nan 0.000 0.443 101 F N 1.865 121.669 119.950 -0.243 0.000 2.095 101 F HA -0.190 4.336 4.527 -0.000 0.000 0.298 101 F C 2.520 178.242 175.800 -0.129 0.000 1.104 101 F CA 2.024 59.920 58.000 -0.173 0.000 1.232 101 F CB -0.476 38.462 39.000 -0.105 0.000 0.987 101 F HN 0.216 nan 8.300 nan 0.000 0.475 102 S N 0.345 116.006 115.700 -0.065 0.000 2.419 102 S HA -0.190 4.280 4.470 0.000 0.000 0.233 102 S C 1.878 176.379 174.600 -0.164 0.000 1.016 102 S CA 1.481 59.589 58.200 -0.154 0.000 0.974 102 S CB -0.462 62.708 63.200 -0.050 0.000 0.786 102 S HN 0.438 nan 8.310 nan 0.000 0.492 103 M N 0.583 120.100 119.600 -0.138 0.000 2.618 103 M HA 0.148 4.628 4.480 0.000 0.000 0.240 103 M C 1.535 177.787 176.300 -0.080 0.000 1.123 103 M CA 0.567 55.828 55.300 -0.064 0.000 1.060 103 M CB -0.004 32.612 32.600 0.027 0.000 1.535 103 M HN 0.528 nan 8.290 nan 0.000 0.507 104 G N 1.527 110.202 108.800 -0.208 0.000 2.159 104 G HA2 -0.257 3.703 3.960 0.000 0.000 0.227 104 G HA3 -0.257 3.703 3.960 0.000 0.000 0.227 104 G C 0.114 174.912 174.900 -0.170 0.000 0.986 104 G CA -0.064 44.927 45.100 -0.181 0.000 0.651 104 G HN 0.474 nan 8.290 nan 0.000 0.523 105 K N 1.124 121.331 120.400 -0.321 0.000 2.447 105 K HA 0.296 4.616 4.320 0.000 0.000 0.281 105 K C 0.355 176.880 176.600 -0.125 0.000 1.031 105 K CA -0.050 56.044 56.287 -0.321 0.000 1.019 105 K CB 0.316 32.330 32.500 -0.810 0.000 0.918 105 K HN 0.006 nan 8.250 nan 0.000 0.476 106 K N 2.418 122.792 120.400 -0.042 0.000 2.144 106 K HA 0.129 4.449 4.320 0.000 0.000 0.270 106 K C -0.270 176.337 176.600 0.013 0.000 1.005 106 K CA -0.422 55.865 56.287 0.001 0.000 0.932 106 K CB 1.496 34.004 32.500 0.013 0.000 1.021 106 K HN 0.598 nan 8.250 nan 0.000 0.462 107 S N 0.651 116.368 115.700 0.029 0.000 2.593 107 S HA 0.067 4.537 4.470 0.000 0.000 0.300 107 S C 1.135 175.745 174.600 0.017 0.000 1.267 107 S CA 0.957 59.170 58.200 0.021 0.000 1.065 107 S CB -0.218 62.995 63.200 0.022 0.000 0.807 107 S HN 0.813 nan 8.310 nan 0.000 0.499 108 G N 2.734 111.543 108.800 0.015 0.000 2.321 108 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 108 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 108 G C -0.135 174.777 174.900 0.020 0.000 1.018 108 G CA 0.342 45.452 45.100 0.017 0.000 0.855 108 G HN 0.525 nan 8.290 nan 0.000 0.507 109 K N -0.078 120.338 120.400 0.026 0.000 2.375 109 K HA 0.375 4.695 4.320 0.000 0.000 0.249 109 K C 0.549 177.172 176.600 0.039 0.000 0.942 109 K CA -0.861 55.438 56.287 0.020 0.000 0.806 109 K CB 2.011 34.520 32.500 0.016 0.000 1.227 109 K HN 0.510 nan 8.250 nan 0.000 0.430 110 K N 1.104 121.490 120.400 -0.024 0.000 2.219 110 K HA 0.411 4.731 4.320 0.000 0.000 0.258 110 K C -0.227 176.260 176.600 -0.188 0.000 1.008 110 K CA -0.309 55.928 56.287 -0.082 0.000 0.928 110 K CB 0.233 32.608 32.500 -0.208 0.000 0.983 110 K HN 0.478 nan 8.250 nan 0.000 0.484 111 F N -1.277 118.415 119.950 -0.429 0.000 2.603 111 F HA 0.664 5.191 4.527 0.000 0.000 0.317 111 F C -1.417 174.068 175.800 -0.525 0.000 1.066 111 F CA -1.566 56.138 58.000 -0.493 0.000 0.941 111 F CB 1.097 40.011 39.000 -0.144 0.000 1.291 111 F HN 0.271 nan 8.300 nan 0.000 0.472 112 F N 1.942 121.973 119.950 0.135 0.000 2.492 112 F HA 0.789 5.316 4.527 0.000 0.000 0.327 112 F C -0.288 175.590 175.800 0.129 0.000 1.079 112 F CA -1.395 56.618 58.000 0.022 0.000 0.967 112 F CB 1.887 40.894 39.000 0.012 0.000 1.169 112 F HN 0.577 nan 8.300 nan 0.000 0.472 113 V N 1.056 121.132 119.914 0.271 0.000 3.012 113 V HA 0.807 4.927 4.120 0.000 0.000 0.307 113 V C -1.187 174.968 176.094 0.100 0.000 1.166 113 V CA -0.087 62.342 62.300 0.216 0.000 0.974 113 V CB 2.333 34.335 31.823 0.298 0.000 1.040 113 V HN 0.939 nan 8.190 nan 0.000 0.428 114 T N 3.068 117.613 114.554 -0.015 0.000 2.900 114 T HA 0.427 4.777 4.350 0.000 0.000 0.303 114 T C -0.059 174.499 174.700 -0.237 0.000 1.142 114 T CA -0.003 62.020 62.100 -0.129 0.000 1.007 114 T CB 1.549 70.288 68.868 -0.215 0.000 1.156 114 T HN 0.989 nan 8.240 nan 0.000 0.490 115 N N 1.758 120.361 118.700 -0.160 0.000 2.230 115 N HA 0.092 4.833 4.740 0.000 0.000 0.202 115 N C 0.376 175.859 175.510 -0.045 0.000 1.119 115 N CA 0.016 53.012 53.050 -0.091 0.000 0.851 115 N CB -0.421 38.066 38.487 0.001 0.000 0.990 115 N HN 0.801 nan 8.380 nan 0.000 0.497 116 H N -1.255 117.835 119.070 0.034 0.000 3.211 116 H HA -0.176 4.380 4.556 -0.000 0.000 0.240 116 H C -0.445 174.890 175.328 0.012 0.000 1.148 116 H CA 1.223 57.283 56.048 0.021 0.000 1.160 116 H CB -1.669 28.103 29.762 0.017 0.000 1.232 116 H HN 0.654 nan 8.280 nan 0.000 0.321 117 E N 1.033 121.278 120.200 0.075 0.000 2.313 117 E HA 0.390 4.740 4.350 0.000 0.000 0.272 117 E C 0.016 176.637 176.600 0.035 0.000 1.038 117 E CA -0.528 55.904 56.400 0.053 0.000 0.863 117 E CB 0.908 30.633 29.700 0.042 0.000 1.060 117 E HN 0.235 nan 8.360 nan 0.000 0.402 118 R N 4.110 124.620 120.500 0.016 0.000 2.393 118 R HA 0.511 4.851 4.340 0.000 0.000 0.310 118 R C -0.215 176.089 176.300 0.007 0.000 0.968 118 R CA -0.352 55.738 56.100 -0.017 0.000 0.867 118 R CB 1.379 31.638 30.300 -0.069 0.000 1.124 118 R HN 0.581 nan 8.270 nan 0.000 0.450 119 M N 0.096 119.726 119.600 0.051 0.000 2.880 119 M HA 0.574 5.054 4.480 0.000 0.000 0.269 119 M C -2.974 173.498 176.300 0.286 0.000 1.248 119 M CA -2.541 52.828 55.300 0.115 0.000 0.821 119 M CB 2.243 34.906 32.600 0.104 0.000 1.650 119 M HN 0.139 nan 8.290 nan 0.000 0.479 120 P HA 0.170 nan 4.420 nan 0.000 0.272 120 P C -0.114 177.401 177.300 0.358 0.000 1.223 120 P CA -0.282 63.043 63.100 0.374 0.000 0.784 120 P CB 0.333 32.144 31.700 0.186 0.000 0.923 121 F N 2.404 122.311 119.950 -0.071 0.000 2.120 121 F HA -0.262 4.265 4.527 0.000 0.000 0.300 121 F C 2.244 177.930 175.800 -0.190 0.000 1.095 121 F CA 2.551 60.238 58.000 -0.522 0.000 1.249 121 F CB -0.860 37.578 39.000 -0.937 0.000 0.995 121 F HN 0.304 nan 8.300 nan 0.000 0.480 122 S N -0.395 115.258 115.700 -0.078 0.000 2.383 122 S HA -0.253 4.217 4.470 0.000 0.000 0.229 122 S C 2.015 176.524 174.600 -0.151 0.000 1.030 122 S CA 1.437 59.557 58.200 -0.133 0.000 1.002 122 S CB -0.703 62.484 63.200 -0.022 0.000 0.829 122 S HN 0.505 nan 8.310 nan 0.000 0.467 123 K N 0.556 120.914 120.400 -0.071 0.000 2.155 123 K HA 0.098 4.418 4.320 0.000 0.000 0.203 123 K C 2.088 178.641 176.600 -0.078 0.000 1.052 123 K CA 1.049 57.309 56.287 -0.045 0.000 0.948 123 K CB -0.329 32.181 32.500 0.017 0.000 0.728 123 K HN 0.295 nan 8.250 nan 0.000 0.448 124 V N 1.920 121.768 119.914 -0.110 0.000 2.307 124 V HA -0.245 3.876 4.120 0.000 0.000 0.245 124 V C 2.065 178.016 176.094 -0.239 0.000 1.045 124 V CA 1.671 63.900 62.300 -0.118 0.000 1.024 124 V CB -0.357 31.446 31.823 -0.035 0.000 0.651 124 V HN 0.274 nan 8.190 nan 0.000 0.449 125 K N 0.365 120.503 120.400 -0.437 0.000 2.026 125 K HA -0.133 4.187 4.320 0.000 0.000 0.208 125 K C 2.353 178.830 176.600 -0.206 0.000 1.048 125 K CA 1.528 57.586 56.287 -0.382 0.000 0.929 125 K CB -0.464 31.738 32.500 -0.496 0.000 0.713 125 K HN 0.460 nan 8.250 nan 0.000 0.439 126 A N 1.804 124.525 122.820 -0.165 0.000 1.902 126 A HA -0.165 4.156 4.320 0.000 0.000 0.217 126 A C 2.150 179.695 177.584 -0.065 0.000 1.181 126 A CA 1.194 53.175 52.037 -0.093 0.000 0.623 126 A CB -0.649 18.309 19.000 -0.068 0.000 0.818 126 A HN 0.296 nan 8.150 nan 0.000 0.443 127 L N -0.483 120.703 121.223 -0.062 0.000 1.994 127 L HA -0.236 4.104 4.340 0.000 0.000 0.208 127 L C 2.591 179.447 176.870 -0.024 0.000 1.071 127 L CA 2.147 56.970 54.840 -0.028 0.000 0.745 127 L CB -0.444 41.606 42.059 -0.015 0.000 0.892 127 L HN 0.502 nan 8.230 nan 0.000 0.431 128 c N -0.993 117.569 118.600 -0.063 0.000 2.429 128 c HA -0.162 4.408 4.570 0.000 0.000 0.277 128 c C 3.259 177.311 174.090 -0.064 0.000 1.262 128 c CA 1.165 57.445 56.329 -0.082 0.000 1.733 128 c CB -0.969 41.443 42.510 -0.164 0.000 2.010 128 c HN 0.719 nan 8.230 nan 0.000 0.483 129 S N 0.452 116.109 115.700 -0.071 0.000 2.359 129 S HA -0.258 4.212 4.470 0.000 0.000 0.224 129 S C 1.958 176.554 174.600 -0.007 0.000 1.035 129 S CA 2.103 60.274 58.200 -0.047 0.000 1.018 129 S CB -0.453 62.713 63.200 -0.056 0.000 0.876 129 S HN 0.762 nan 8.310 nan 0.000 0.448 130 E N 0.127 120.327 120.200 -0.000 0.000 2.118 130 E HA -0.102 4.248 4.350 0.000 0.000 0.195 130 E C 1.594 178.225 176.600 0.051 0.000 0.992 130 E CA 1.121 57.532 56.400 0.020 0.000 0.804 130 E CB -0.190 29.519 29.700 0.015 0.000 0.741 130 E HN 0.586 nan 8.360 nan 0.000 0.458 131 L N 0.364 121.638 121.223 0.086 0.000 2.627 131 L HA 0.122 4.462 4.340 0.000 0.000 0.233 131 L C 0.203 177.217 176.870 0.241 0.000 1.144 131 L CA -0.150 54.790 54.840 0.165 0.000 0.892 131 L CB 0.044 42.261 42.059 0.264 0.000 1.039 131 L HN 0.105 nan 8.230 nan 0.000 0.442 132 R N -0.066 120.520 120.500 0.142 0.000 3.531 132 R HA -0.132 4.208 4.340 0.000 0.000 0.280 132 R C 0.177 176.570 176.300 0.156 0.000 1.130 132 R CA 0.755 56.932 56.100 0.129 0.000 0.757 132 R CB -2.520 27.855 30.300 0.125 0.000 1.218 132 R HN 0.511 nan 8.270 nan 0.000 0.454 133 G N -1.417 107.384 108.800 0.002 0.000 3.251 133 G HA2 0.777 4.737 3.960 0.000 0.000 0.248 133 G HA3 0.777 4.737 3.960 0.000 0.000 0.248 133 G C -0.417 174.297 174.900 -0.310 0.000 1.320 133 G CA 0.350 45.209 45.100 -0.401 0.000 0.982 133 G HN 0.248 nan 8.290 nan 0.000 0.575 134 T N -3.306 111.014 114.554 -0.388 0.000 2.841 134 T HA 0.572 4.922 4.350 0.000 0.000 0.296 134 T C -0.587 173.987 174.700 -0.210 0.000 1.166 134 T CA -0.621 61.344 62.100 -0.224 0.000 1.007 134 T CB 1.357 70.139 68.868 -0.143 0.000 1.253 134 T HN 0.584 nan 8.240 nan 0.000 0.511 135 V N 1.903 121.735 119.914 -0.136 0.000 2.540 135 V HA 0.435 4.555 4.120 0.000 0.000 0.297 135 V C 1.391 177.457 176.094 -0.045 0.000 1.024 135 V CA -0.265 61.984 62.300 -0.085 0.000 1.105 135 V CB -0.197 31.599 31.823 -0.045 0.000 0.938 135 V HN 1.261 nan 8.190 nan 0.000 0.482 136 A N 7.180 129.970 122.820 -0.050 0.000 2.591 136 A HA 0.238 4.558 4.320 0.000 0.000 0.244 136 A C -0.081 177.457 177.584 -0.078 0.000 1.031 136 A CA 0.560 52.566 52.037 -0.051 0.000 0.767 136 A CB -0.472 18.413 19.000 -0.191 0.000 0.942 136 A HN 0.758 nan 8.150 nan 0.000 0.514 137 I N 5.672 126.240 120.570 -0.004 0.000 2.476 137 I HA 0.266 4.436 4.170 0.000 0.000 0.281 137 I C -2.259 173.889 176.117 0.052 0.000 1.040 137 I CA -2.024 59.285 61.300 0.014 0.000 1.094 137 I CB 2.435 40.493 38.000 0.096 0.000 1.219 137 I HN 0.494 nan 8.210 nan 0.000 0.450 138 P HA 0.187 nan 4.420 nan 0.000 0.276 138 P C -0.127 177.277 177.300 0.174 0.000 1.253 138 P CA -0.385 62.771 63.100 0.093 0.000 0.766 138 P CB 1.192 32.982 31.700 0.149 0.000 0.845 139 R N 2.554 123.082 120.500 0.047 0.000 2.280 139 R HA 0.115 4.455 4.340 0.000 0.000 0.195 139 R C 0.602 176.762 176.300 -0.233 0.000 0.935 139 R CA 0.469 56.578 56.100 0.015 0.000 1.033 139 R CB -0.378 29.912 30.300 -0.017 0.000 0.964 139 R HN 0.680 nan 8.270 nan 0.000 0.489 140 N N -2.761 115.622 118.700 -0.529 0.000 3.277 140 N HA 0.256 4.996 4.740 0.000 0.000 0.278 140 N C 0.189 175.138 175.510 -0.935 0.000 1.544 140 N CA -0.109 52.388 53.050 -0.922 0.000 0.869 140 N CB 0.120 38.397 38.487 -0.349 0.000 1.584 140 N HN -0.221 nan 8.380 nan 0.000 0.564 141 A N -0.434 122.037 122.820 -0.581 0.000 1.933 141 A HA -0.189 4.131 4.320 0.000 0.000 0.218 141 A C 1.821 179.373 177.584 -0.053 0.000 1.175 141 A CA 1.955 53.908 52.037 -0.139 0.000 0.628 141 A CB -1.099 17.911 19.000 0.017 0.000 0.814 141 A HN 0.826 nan 8.150 nan 0.000 0.444 142 E N -0.004 120.159 120.200 -0.062 0.000 2.007 142 E HA -0.244 4.106 4.350 0.000 0.000 0.194 142 E C 1.928 178.555 176.600 0.045 0.000 0.999 142 E CA 1.485 57.888 56.400 0.004 0.000 0.811 142 E CB -0.244 29.460 29.700 0.007 0.000 0.762 142 E HN 0.719 nan 8.360 nan 0.000 0.450 143 E N 0.254 120.484 120.200 0.049 0.000 2.097 143 E HA -0.256 4.094 4.350 0.000 0.000 0.196 143 E C 2.024 178.652 176.600 0.047 0.000 1.000 143 E CA 1.384 57.880 56.400 0.160 0.000 0.804 143 E CB -0.294 29.517 29.700 0.185 0.000 0.740 143 E HN 0.257 nan 8.360 nan 0.000 0.454 144 N N 0.958 119.672 118.700 0.023 0.000 2.272 144 N HA -0.207 4.533 4.740 0.000 0.000 0.185 144 N C 1.622 177.156 175.510 0.040 0.000 1.014 144 N CA 1.296 54.392 53.050 0.076 0.000 0.870 144 N CB 0.060 38.720 38.487 0.288 0.000 0.975 144 N HN 0.017 nan 8.380 nan 0.000 0.433 145 K N -0.737 119.692 120.400 0.049 0.000 2.186 145 K HA 0.134 4.454 4.320 0.000 0.000 0.202 145 K C 1.807 178.434 176.600 0.046 0.000 1.052 145 K CA 0.759 57.075 56.287 0.049 0.000 0.965 145 K CB -0.091 32.443 32.500 0.056 0.000 0.746 145 K HN 0.200 nan 8.250 nan 0.000 0.457 146 A N 1.266 124.137 122.820 0.084 0.000 1.930 146 A HA -0.094 4.226 4.320 0.000 0.000 0.217 146 A C 1.991 179.618 177.584 0.072 0.000 1.175 146 A CA 1.174 53.314 52.037 0.172 0.000 0.627 146 A CB -0.491 18.755 19.000 0.410 0.000 0.815 146 A HN 0.296 nan 8.150 nan 0.000 0.443 147 I N -0.810 119.613 120.570 -0.244 0.000 2.202 147 I HA -0.296 3.874 4.170 0.000 0.000 0.242 147 I C 2.791 178.814 176.117 -0.156 0.000 1.091 147 I CA 1.761 62.791 61.300 -0.449 0.000 1.368 147 I CB -0.461 37.128 38.000 -0.685 0.000 1.058 147 I HN 0.503 nan 8.210 nan 0.000 0.410 148 Q N 0.964 120.710 119.800 -0.091 0.000 2.112 148 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 148 Q C 2.066 178.071 176.000 0.009 0.000 0.987 148 Q CA 2.116 57.903 55.803 -0.026 0.000 0.858 148 Q CB -0.001 28.741 28.738 0.008 0.000 0.905 148 Q HN 0.341 nan 8.270 nan 0.000 0.420 149 E N -0.602 119.615 120.200 0.029 0.000 2.077 149 E HA -0.143 4.207 4.350 0.000 0.000 0.193 149 E C 1.779 178.423 176.600 0.074 0.000 0.989 149 E CA 1.436 57.869 56.400 0.056 0.000 0.800 149 E CB -0.054 29.691 29.700 0.074 0.000 0.746 149 E HN 0.268 nan 8.360 nan 0.000 0.452 150 V N 0.496 120.458 119.914 0.080 0.000 2.346 150 V HA -0.147 3.973 4.120 0.000 0.000 0.244 150 V C 2.268 178.418 176.094 0.094 0.000 1.037 150 V CA 1.546 63.907 62.300 0.102 0.000 1.029 150 V CB -0.919 30.981 31.823 0.129 0.000 0.663 150 V HN 0.421 nan 8.190 nan 0.000 0.454 151 A N -0.908 121.939 122.820 0.044 0.000 1.834 151 A HA -0.258 4.062 4.320 0.000 0.000 0.216 151 A C 1.833 179.477 177.584 0.099 0.000 1.203 151 A CA 2.534 54.601 52.037 0.050 0.000 0.621 151 A CB -0.371 18.624 19.000 -0.008 0.000 0.841 151 A HN 0.554 nan 8.150 nan 0.000 0.446 152 K N -2.647 117.788 120.400 0.059 0.000 3.615 152 K HA -0.145 4.175 4.320 0.000 0.000 0.264 152 K C 0.084 176.704 176.600 0.033 0.000 1.090 152 K CA 1.323 57.639 56.287 0.049 0.000 1.058 152 K CB -2.076 30.459 32.500 0.059 0.000 1.304 152 K HN 0.916 nan 8.250 nan 0.000 0.513 153 T N -2.199 112.377 114.554 0.035 0.000 2.843 153 T HA 0.464 4.814 4.350 0.000 0.000 0.302 153 T C -0.186 174.523 174.700 0.016 0.000 1.232 153 T CA -0.324 61.792 62.100 0.026 0.000 1.009 153 T CB 1.848 70.733 68.868 0.029 0.000 1.254 153 T HN 0.257 nan 8.240 nan 0.000 0.504 154 S N 0.382 116.098 115.700 0.028 0.000 2.642 154 S HA 0.409 4.879 4.470 0.000 0.000 0.308 154 S C 0.259 174.840 174.600 -0.033 0.000 1.255 154 S CA -0.286 57.919 58.200 0.007 0.000 1.057 154 S CB -0.799 62.488 63.200 0.144 0.000 0.785 154 S HN 1.740 nan 8.310 nan 0.000 0.500 155 A N 3.403 126.143 122.820 -0.133 0.000 2.486 155 A HA 0.673 4.993 4.320 0.000 0.000 0.300 155 A C -0.487 177.023 177.584 -0.122 0.000 1.048 155 A CA -0.945 51.017 52.037 -0.125 0.000 0.696 155 A CB 0.844 19.804 19.000 -0.068 0.000 1.278 155 A HN 0.787 nan 8.150 nan 0.000 0.405 156 F N 1.444 121.398 119.950 0.007 0.000 2.518 156 F HA 0.354 4.881 4.527 0.000 0.000 0.359 156 F C 0.473 176.254 175.800 -0.033 0.000 1.118 156 F CA 0.219 58.235 58.000 0.027 0.000 1.287 156 F CB 0.663 39.831 39.000 0.281 0.000 1.132 156 F HN 0.341 nan 8.300 nan 0.000 0.587 157 L N 1.748 123.045 121.223 0.123 0.000 2.330 157 L HA 0.432 4.772 4.340 0.000 0.000 0.271 157 L C 0.868 177.794 176.870 0.093 0.000 1.013 157 L CA -0.914 53.884 54.840 -0.070 0.000 0.816 157 L CB 1.601 43.400 42.059 -0.433 0.000 1.287 157 L HN 0.712 nan 8.230 nan 0.000 0.435 158 G N 2.771 111.624 108.800 0.088 0.000 3.353 158 G HA2 0.369 4.329 3.960 0.000 0.000 0.247 158 G HA3 0.369 4.329 3.960 0.000 0.000 0.247 158 G C -0.066 174.933 174.900 0.166 0.000 1.025 158 G CA 0.108 45.330 45.100 0.205 0.000 1.863 158 G HN 0.346 nan 8.290 nan 0.000 0.635 159 I N 0.719 121.311 120.570 0.037 0.000 2.533 159 I HA 0.539 4.709 4.170 0.000 0.000 0.290 159 I C -0.149 175.970 176.117 0.003 0.000 1.056 159 I CA -0.704 60.596 61.300 0.001 0.000 1.057 159 I CB 2.726 40.656 38.000 -0.116 0.000 1.240 159 I HN 0.181 nan 8.210 nan 0.000 0.423 160 T N 0.143 114.742 114.554 0.076 0.000 2.821 160 T HA 0.363 4.713 4.350 0.000 0.000 0.306 160 T C -1.122 173.425 174.700 -0.256 0.000 1.313 160 T CA -0.720 61.348 62.100 -0.054 0.000 1.012 160 T CB 2.148 70.893 68.868 -0.206 0.000 1.298 160 T HN 0.677 nan 8.240 nan 0.000 0.502 161 D N -0.141 119.860 120.400 -0.666 0.000 2.720 161 D HA 0.091 4.731 4.640 0.000 0.000 0.285 161 D C 0.936 176.989 176.300 -0.413 0.000 1.359 161 D CA -0.318 53.227 54.000 -0.758 0.000 0.818 161 D CB 0.056 39.929 40.800 -1.545 0.000 1.108 161 D HN 0.899 nan 8.370 nan 0.000 0.474 162 E N 0.073 120.116 120.200 -0.262 0.000 2.110 162 E HA -0.159 4.191 4.350 0.000 0.000 0.193 162 E C 1.471 178.001 176.600 -0.117 0.000 0.988 162 E CA 0.819 57.125 56.400 -0.158 0.000 0.804 162 E CB -0.255 29.387 29.700 -0.096 0.000 0.745 162 E HN 0.078 nan 8.360 nan 0.000 0.458 163 V N 0.876 120.726 119.914 -0.106 0.000 2.270 163 V HA -0.108 4.012 4.120 0.000 0.000 0.245 163 V C 1.026 177.072 176.094 -0.080 0.000 1.043 163 V CA 1.762 64.019 62.300 -0.072 0.000 1.014 163 V CB -0.266 31.527 31.823 -0.050 0.000 0.645 163 V HN 0.304 nan 8.190 nan 0.000 0.447 164 T N 0.259 114.748 114.554 -0.109 0.000 3.078 164 T HA 0.292 4.642 4.350 0.000 0.000 0.328 164 T C -0.662 173.950 174.700 -0.147 0.000 0.987 164 T CA -0.443 61.597 62.100 -0.100 0.000 1.049 164 T CB 1.503 70.330 68.868 -0.068 0.000 1.011 164 T HN 0.318 nan 8.240 nan 0.000 0.463 165 E N 1.851 121.965 120.200 -0.143 0.000 2.708 165 E HA 0.250 4.600 4.350 0.000 0.000 0.260 165 E C 1.454 177.966 176.600 -0.146 0.000 0.937 165 E CA 2.014 58.313 56.400 -0.168 0.000 0.953 165 E CB -0.356 29.278 29.700 -0.109 0.000 0.915 165 E HN 0.917 nan 8.360 nan 0.000 0.487 166 G N 3.547 112.236 108.800 -0.185 0.000 2.317 166 G HA2 -0.334 3.626 3.960 0.000 0.000 0.227 166 G HA3 -0.334 3.626 3.960 0.000 0.000 0.227 166 G C 0.184 175.074 174.900 -0.016 0.000 1.042 166 G CA 0.334 45.395 45.100 -0.064 0.000 0.623 166 G HN 0.676 nan 8.290 nan 0.000 0.509 167 Q N 1.243 120.980 119.800 -0.106 0.000 2.465 167 Q HA 0.663 5.003 4.340 0.000 0.000 0.237 167 Q C -0.602 175.348 176.000 -0.083 0.000 1.051 167 Q CA -0.785 55.003 55.803 -0.024 0.000 0.874 167 Q CB -0.400 28.322 28.738 -0.028 0.000 1.207 167 Q HN 0.228 nan 8.270 nan 0.000 0.508 168 F N 3.810 123.772 119.950 0.020 0.000 2.456 168 F HA 0.371 4.898 4.527 0.000 0.000 0.358 168 F C 0.439 176.207 175.800 -0.052 0.000 1.095 168 F CA -0.026 57.986 58.000 0.020 0.000 1.216 168 F CB 0.627 39.712 39.000 0.142 0.000 1.125 168 F HN 0.353 nan 8.300 nan 0.000 0.549 169 M N 2.823 122.454 119.600 0.052 0.000 2.690 169 M HA 0.368 4.848 4.480 0.000 0.000 0.302 169 M C -0.960 175.313 176.300 -0.044 0.000 1.234 169 M CA -1.077 54.212 55.300 -0.017 0.000 0.853 169 M CB 1.660 34.279 32.600 0.033 0.000 1.748 169 M HN 0.402 nan 8.290 nan 0.000 0.469 170 Y N -0.178 120.187 120.300 0.108 0.000 2.304 170 Y HA 0.203 4.753 4.550 0.000 0.000 0.327 170 Y C 1.668 177.612 175.900 0.074 0.000 1.209 170 Y CA -0.500 57.653 58.100 0.088 0.000 1.299 170 Y CB 0.508 39.012 38.460 0.073 0.000 1.249 170 Y HN 0.520 nan 8.280 nan 0.000 0.519 171 V N -1.300 118.756 119.914 0.237 0.000 2.594 171 V HA -0.227 3.893 4.120 0.000 0.000 0.253 171 V C 1.431 177.596 176.094 0.118 0.000 1.069 171 V CA 2.142 64.539 62.300 0.161 0.000 1.082 171 V CB -1.397 30.515 31.823 0.149 0.000 0.680 171 V HN 0.969 nan 8.190 nan 0.000 0.469 172 T N -2.359 112.276 114.554 0.135 0.000 3.148 172 T HA 0.491 4.841 4.350 0.000 0.000 0.253 172 T C 1.055 175.807 174.700 0.086 0.000 1.134 172 T CA 0.615 62.758 62.100 0.071 0.000 1.051 172 T CB -0.564 68.313 68.868 0.016 0.000 0.959 172 T HN 1.901 nan 8.240 nan 0.000 0.525 173 G N -0.463 108.427 108.800 0.149 0.000 2.612 173 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 0.022 175.055 174.900 0.222 0.000 1.274 173 G CA -0.498 44.687 45.100 0.141 0.000 0.849 173 G HN 1.902 nan 8.290 nan 0.000 0.595 174 G N -0.618 108.296 108.800 0.189 0.000 2.733 174 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 174 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 174 G C -0.087 174.987 174.900 0.290 0.000 1.373 174 G CA 0.375 45.617 45.100 0.236 0.000 0.838 174 G HN 1.193 nan 8.290 nan 0.000 0.588 175 R N -0.212 120.421 120.500 0.222 0.000 2.500 175 R HA 0.520 4.860 4.340 0.000 0.000 0.275 175 R C 1.020 177.419 176.300 0.164 0.000 1.051 175 R CA -0.783 55.403 56.100 0.144 0.000 1.088 175 R CB 0.649 31.017 30.300 0.113 0.000 1.063 175 R HN 0.500 nan 8.270 nan 0.000 0.511 176 L N 1.468 122.676 121.223 -0.025 0.000 2.525 176 L HA -0.044 4.296 4.340 0.000 0.000 0.278 176 L C 0.880 177.856 176.870 0.176 0.000 1.218 176 L CA 0.538 55.330 54.840 -0.081 0.000 0.878 176 L CB 0.391 42.438 42.059 -0.020 0.000 1.127 176 L HN 0.794 nan 8.230 nan 0.000 0.492 177 T N 0.655 115.404 114.554 0.326 0.000 2.435 177 T HA 0.078 4.428 4.350 0.000 0.000 0.177 177 T C -0.421 174.420 174.700 0.235 0.000 0.716 177 T CA -0.195 62.075 62.100 0.283 0.000 1.523 177 T CB -0.160 68.902 68.868 0.323 0.000 2.878 177 T HN 0.435 nan 8.240 nan 0.000 0.405 178 Y N 3.183 123.568 120.300 0.141 0.000 2.652 178 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 178 Y C 0.147 176.010 175.900 -0.061 0.000 1.254 178 Y CA -0.201 57.921 58.100 0.038 0.000 1.480 178 Y CB 0.257 38.752 38.460 0.058 0.000 1.345 178 Y HN 0.543 nan 8.280 nan 0.000 0.617 179 S N 2.470 117.410 115.700 -1.266 0.000 2.656 179 S HA 0.425 4.895 4.470 0.000 0.000 0.273 179 S C -1.149 172.163 174.600 -2.147 0.000 1.168 179 S CA -0.779 56.357 58.200 -1.774 0.000 0.817 179 S CB 1.750 64.319 63.200 -1.053 0.000 1.146 179 S HN 0.752 nan 8.310 nan 0.000 0.475 180 N N -0.700 116.459 118.700 -2.567 0.000 2.577 180 N HA 0.282 5.022 4.740 0.000 0.000 0.285 180 N C -1.603 173.223 175.510 -1.140 0.000 1.658 180 N CA -0.471 51.634 53.050 -1.576 0.000 0.865 180 N CB 0.108 37.841 38.487 -1.256 0.000 1.419 180 N HN 0.687 nan 8.380 nan 0.000 0.495 181 W N 1.766 122.608 121.300 -0.764 0.000 2.253 181 W HA 0.066 4.726 4.660 0.000 0.000 0.348 181 W C 1.290 177.678 176.519 -0.219 0.000 1.267 181 W CA -0.123 57.018 57.345 -0.341 0.000 1.298 181 W CB 0.535 29.834 29.460 -0.270 0.000 1.181 181 W HN 0.018 nan 8.180 nan 0.000 0.585 182 K N 2.141 122.656 120.400 0.192 0.000 2.102 182 K HA 0.120 4.440 4.320 0.000 0.000 0.244 182 K C 0.146 176.778 176.600 0.055 0.000 1.021 182 K CA -0.714 55.625 56.287 0.087 0.000 0.913 182 K CB 0.489 33.048 32.500 0.098 0.000 1.062 182 K HN 0.340 nan 8.250 nan 0.000 0.485 183 K N 1.861 122.271 120.400 0.017 0.000 2.447 183 K HA -0.099 4.221 4.320 0.000 0.000 0.281 183 K C -0.918 175.671 176.600 -0.017 0.000 1.031 183 K CA 0.654 56.937 56.287 -0.007 0.000 1.019 183 K CB 0.148 32.642 32.500 -0.010 0.000 0.918 183 K HN 0.664 nan 8.250 nan 0.000 0.476 184 D N 2.467 122.840 120.400 -0.047 0.000 2.835 184 D HA -0.142 4.498 4.640 0.000 0.000 0.230 184 D C -0.885 175.361 176.300 -0.090 0.000 1.130 184 D CA 1.125 55.084 54.000 -0.069 0.000 0.738 184 D CB -0.413 40.359 40.800 -0.045 0.000 1.090 184 D HN 0.578 nan 8.370 nan 0.000 0.433 185 E N -0.170 119.954 120.200 -0.126 0.000 2.340 185 E HA 0.402 4.752 4.350 0.000 0.000 0.273 185 E C -2.350 173.904 176.600 -0.577 0.000 0.891 185 E CA -1.518 54.776 56.400 -0.177 0.000 0.757 185 E CB 2.581 32.302 29.700 0.035 0.000 1.231 185 E HN -0.035 nan 8.360 nan 0.000 0.439 186 P HA 0.159 nan 4.420 nan 0.000 0.274 186 P C -0.053 177.093 177.300 -0.257 0.000 1.231 186 P CA -0.118 62.667 63.100 -0.524 0.000 0.790 186 P CB 1.005 32.263 31.700 -0.737 0.000 0.951 187 N N 0.015 118.655 118.700 -0.099 0.000 2.129 187 N HA -0.015 4.725 4.740 0.000 0.000 0.222 187 N C -0.036 175.463 175.510 -0.018 0.000 1.303 187 N CA 0.050 53.063 53.050 -0.062 0.000 0.897 187 N CB -0.794 37.664 38.487 -0.048 0.000 1.093 187 N HN 0.412 nan 8.380 nan 0.000 0.501 188 D N 0.085 120.494 120.400 0.017 0.000 2.697 188 D HA -0.186 4.454 4.640 0.000 0.000 0.238 188 D C -0.518 175.789 176.300 0.011 0.000 1.152 188 D CA 0.436 54.450 54.000 0.024 0.000 0.666 188 D CB -0.984 39.819 40.800 0.005 0.000 1.037 188 D HN 0.208 nan 8.370 nan 0.000 0.423 189 V N 0.809 120.734 119.914 0.018 0.000 3.319 189 V HA 0.609 4.729 4.120 0.000 0.000 0.303 189 V C 1.854 177.959 176.094 0.018 0.000 1.094 189 V CA 0.966 63.274 62.300 0.014 0.000 1.106 189 V CB 0.737 32.570 31.823 0.018 0.000 1.099 189 V HN 0.950 nan 8.190 nan 0.000 0.476 190 G N 3.176 111.985 108.800 0.014 0.000 2.594 190 G HA2 -0.346 3.614 3.960 0.000 0.000 0.297 190 G HA3 -0.346 3.614 3.960 0.000 0.000 0.297 190 G C 0.993 175.900 174.900 0.011 0.000 1.273 190 G CA 1.109 46.218 45.100 0.015 0.000 0.974 190 G HN 2.138 nan 8.290 nan 0.000 0.552 191 S N 0.515 116.224 115.700 0.014 0.000 2.595 191 S HA 0.441 4.911 4.470 0.000 0.000 0.235 191 S C 1.398 176.002 174.600 0.007 0.000 0.974 191 S CA 1.095 59.301 58.200 0.009 0.000 0.942 191 S CB -0.430 62.777 63.200 0.012 0.000 0.766 191 S HN 2.715 nan 8.310 nan 0.000 0.536 192 G N -0.158 108.649 108.800 0.011 0.000 2.375 192 G HA2 0.247 4.207 3.960 0.000 0.000 0.663 192 G HA3 0.247 4.207 3.960 0.000 0.000 0.663 192 G C -1.677 173.236 174.900 0.022 0.000 1.391 192 G CA -1.067 44.038 45.100 0.007 0.000 0.949 192 G HN 0.246 nan 8.290 nan 0.000 0.646 193 E N 0.274 120.489 120.200 0.024 0.000 2.334 193 E HA 0.366 4.716 4.350 0.000 0.000 0.280 193 E C -0.983 175.645 176.600 0.047 0.000 0.899 193 E CA -0.693 55.739 56.400 0.053 0.000 0.813 193 E CB 1.728 31.481 29.700 0.088 0.000 1.318 193 E HN 0.354 nan 8.360 nan 0.000 0.399 194 D N 0.838 121.230 120.400 -0.012 0.000 2.441 194 D HA 0.118 4.758 4.640 0.000 0.000 0.210 194 D C 0.113 176.359 176.300 -0.091 0.000 1.102 194 D CA 0.200 54.139 54.000 -0.102 0.000 0.840 194 D CB 0.457 41.157 40.800 -0.167 0.000 0.990 194 D HN 0.233 nan 8.370 nan 0.000 0.505 195 c N 0.254 118.792 118.600 -0.102 0.000 2.407 195 c HA 0.730 5.300 4.570 0.000 0.000 0.366 195 c C 0.230 174.309 174.090 -0.019 0.000 1.213 195 c CA -0.642 55.499 56.329 -0.313 0.000 2.011 195 c CB 2.066 44.141 42.510 -0.725 0.000 2.306 195 c HN -0.087 nan 8.230 nan 0.000 0.527 196 V N 1.290 121.138 119.914 -0.111 0.000 2.735 196 V HA 0.728 4.848 4.120 0.000 0.000 0.310 196 V C -0.044 176.018 176.094 -0.053 0.000 1.061 196 V CA -0.264 62.008 62.300 -0.046 0.000 0.913 196 V CB 2.132 33.833 31.823 -0.202 0.000 1.005 196 V HN 1.059 nan 8.190 nan 0.000 0.428 197 T N 1.554 116.037 114.554 -0.119 0.000 2.893 197 T HA 0.733 5.083 4.350 0.000 0.000 0.291 197 T C -0.695 173.862 174.700 -0.238 0.000 1.028 197 T CA -0.547 61.425 62.100 -0.212 0.000 0.995 197 T CB 2.008 70.609 68.868 -0.444 0.000 1.051 197 T HN 0.642 nan 8.240 nan 0.000 0.470 198 I N 3.756 124.180 120.570 -0.243 0.000 2.331 198 I HA 0.564 4.734 4.170 0.000 0.000 0.292 198 I C 0.215 176.287 176.117 -0.076 0.000 0.998 198 I CA -0.951 60.254 61.300 -0.160 0.000 1.267 198 I CB 0.826 38.711 38.000 -0.190 0.000 1.386 198 I HN 0.783 nan 8.210 nan 0.000 0.476 199 V N 3.996 123.907 119.914 -0.004 0.000 3.513 199 V HA 0.384 4.504 4.120 0.000 0.000 0.297 199 V C 0.492 176.596 176.094 0.017 0.000 1.058 199 V CA -0.543 61.760 62.300 0.004 0.000 1.003 199 V CB 0.893 32.732 31.823 0.026 0.000 1.236 199 V HN 0.680 nan 8.190 nan 0.000 0.436 200 D N 1.803 122.214 120.400 0.019 0.000 2.644 200 D HA 0.028 4.668 4.640 0.000 0.000 0.252 200 D C 0.545 176.860 176.300 0.025 0.000 1.254 200 D CA 0.703 54.715 54.000 0.020 0.000 0.884 200 D CB -0.299 40.512 40.800 0.018 0.000 1.034 200 D HN 0.751 nan 8.370 nan 0.000 0.473 201 N N -0.884 117.836 118.700 0.034 0.000 2.072 201 N HA -0.051 4.689 4.740 0.000 0.000 0.246 201 N C 1.276 176.817 175.510 0.050 0.000 1.215 201 N CA 1.079 54.151 53.050 0.036 0.000 0.799 201 N CB 1.089 39.596 38.487 0.033 0.000 1.407 201 N HN 0.230 nan 8.380 nan 0.000 0.489 202 G N 1.646 110.491 108.800 0.075 0.000 2.278 202 G HA2 -0.154 3.806 3.960 0.000 0.000 0.210 202 G HA3 -0.154 3.806 3.960 0.000 0.000 0.210 202 G C -0.034 174.987 174.900 0.203 0.000 1.000 202 G CA 0.171 45.344 45.100 0.123 0.000 0.635 202 G HN 0.203 nan 8.290 nan 0.000 0.495 203 L N 0.474 121.772 121.223 0.126 0.000 2.482 203 L HA 0.386 4.726 4.340 0.000 0.000 0.273 203 L C 0.594 177.660 176.870 0.326 0.000 1.228 203 L CA -0.285 54.620 54.840 0.109 0.000 0.827 203 L CB 0.186 42.277 42.059 0.054 0.000 1.099 203 L HN 0.230 nan 8.230 nan 0.000 0.494 204 W N 1.107 122.334 121.300 -0.121 0.000 2.639 204 W HA 0.454 5.114 4.660 0.000 0.000 0.347 204 W C -0.209 176.340 176.519 0.051 0.000 1.067 204 W CA -1.057 56.190 57.345 -0.164 0.000 1.218 204 W CB 0.772 29.904 29.460 -0.546 0.000 1.393 204 W HN 0.310 nan 8.180 nan 0.000 0.557 205 N N 1.584 120.450 118.700 0.277 0.000 2.369 205 N HA 0.164 4.904 4.740 0.000 0.000 0.287 205 N C -1.532 174.113 175.510 0.225 0.000 1.067 205 N CA -0.456 52.748 53.050 0.257 0.000 0.888 205 N CB 1.261 39.823 38.487 0.125 0.000 1.616 205 N HN 0.336 nan 8.380 nan 0.000 0.482 206 D N 1.670 122.230 120.400 0.267 0.000 2.350 206 D HA 0.378 5.019 4.640 0.000 0.000 0.249 206 D C 0.320 176.711 176.300 0.152 0.000 1.119 206 D CA -0.251 53.892 54.000 0.238 0.000 0.886 206 D CB 1.129 42.107 40.800 0.297 0.000 1.195 206 D HN 0.289 nan 8.370 nan 0.000 0.437 207 V N -1.281 118.720 119.914 0.144 0.000 3.156 207 V HA 0.609 4.729 4.120 0.000 0.000 0.310 207 V C -0.034 176.152 176.094 0.154 0.000 1.234 207 V CA -1.206 61.183 62.300 0.148 0.000 1.065 207 V CB 1.309 33.231 31.823 0.164 0.000 1.088 207 V HN 0.616 nan 8.190 nan 0.000 0.451 208 S N -0.365 115.438 115.700 0.172 0.000 2.510 208 S HA 0.101 4.571 4.470 0.000 0.000 0.279 208 S C 1.075 175.784 174.600 0.182 0.000 1.284 208 S CA 0.018 58.301 58.200 0.138 0.000 1.059 208 S CB -0.005 63.271 63.200 0.126 0.000 0.901 208 S HN 0.916 nan 8.310 nan 0.000 0.491 209 c N 4.441 123.074 118.600 0.055 0.000 2.430 209 c HA -0.024 4.546 4.570 0.000 0.000 0.288 209 c C 2.320 176.491 174.090 0.135 0.000 1.448 209 c CA 0.261 56.581 56.329 -0.016 0.000 1.784 209 c CB -1.491 40.977 42.510 -0.069 0.000 1.776 209 c HN 0.840 nan 8.230 nan 0.000 0.547 210 Q N 0.688 120.581 119.800 0.155 0.000 2.398 210 Q HA 0.317 4.657 4.340 0.000 0.000 0.204 210 Q C 1.202 177.323 176.000 0.201 0.000 0.932 210 Q CA 0.525 56.419 55.803 0.152 0.000 0.916 210 Q CB -0.299 28.496 28.738 0.095 0.000 1.024 210 Q HN 0.662 nan 8.270 nan 0.000 0.504 211 A N 0.152 123.138 122.820 0.276 0.000 2.386 211 A HA 0.419 4.739 4.320 0.000 0.000 0.246 211 A C -0.045 177.688 177.584 0.250 0.000 1.089 211 A CA -0.228 51.945 52.037 0.226 0.000 0.790 211 A CB 0.434 19.602 19.000 0.280 0.000 1.042 211 A HN 0.131 nan 8.150 nan 0.000 0.497 212 S N 0.890 116.546 115.700 -0.073 0.000 2.456 212 S HA 0.597 5.067 4.470 0.000 0.000 0.316 212 S C -0.615 173.619 174.600 -0.609 0.000 1.089 212 S CA -0.470 57.642 58.200 -0.146 0.000 1.101 212 S CB 0.318 63.464 63.200 -0.090 0.000 0.995 212 S HN 0.683 nan 8.310 nan 0.000 0.468 213 H N 0.438 119.258 119.070 -0.417 0.000 2.949 213 H HA 0.353 4.909 4.556 0.000 0.000 0.356 213 H C -0.215 174.923 175.328 -0.317 0.000 1.212 213 H CA -0.649 55.078 56.048 -0.536 0.000 1.136 213 H CB 1.309 30.425 29.762 -1.076 0.000 1.869 213 H HN 0.408 nan 8.280 nan 0.000 0.556 214 T N 1.266 115.776 114.554 -0.074 0.000 2.946 214 T HA 0.239 4.589 4.350 0.000 0.000 0.311 214 T C 0.438 175.154 174.700 0.025 0.000 1.063 214 T CA -0.108 61.986 62.100 -0.011 0.000 1.139 214 T CB 0.191 69.067 68.868 0.014 0.000 0.994 214 T HN 0.557 nan 8.240 nan 0.000 0.547 215 A N 3.137 125.983 122.820 0.042 0.000 2.276 215 A HA 0.593 4.913 4.320 0.000 0.000 0.300 215 A C -0.374 177.219 177.584 0.015 0.000 1.235 215 A CA -0.601 51.471 52.037 0.059 0.000 0.867 215 A CB 0.394 19.424 19.000 0.050 0.000 1.137 215 A HN 0.676 nan 8.150 nan 0.000 0.527 216 V N 2.981 122.902 119.914 0.013 0.000 2.443 216 V HA 0.258 4.378 4.120 0.000 0.000 0.293 216 V C -0.225 175.854 176.094 -0.025 0.000 1.021 216 V CA -0.658 61.637 62.300 -0.008 0.000 0.848 216 V CB 0.991 32.789 31.823 -0.042 0.000 0.998 216 V HN 1.019 nan 8.190 nan 0.000 0.424 217 c N 3.692 122.271 118.600 -0.035 0.000 2.364 217 c HA 0.673 5.243 4.570 0.000 0.000 0.356 217 c C 0.339 174.264 174.090 -0.274 0.000 1.201 217 c CA -0.525 55.685 56.329 -0.199 0.000 2.227 217 c CB 1.039 43.392 42.510 -0.261 0.000 2.387 217 c HN 0.963 nan 8.230 nan 0.000 0.546 218 E N 0.649 120.543 120.200 -0.510 0.000 2.212 218 E HA 0.674 5.024 4.350 0.000 0.000 0.268 218 E C -1.799 174.180 176.600 -1.034 0.000 0.902 218 E CA -0.323 55.798 56.400 -0.465 0.000 0.779 218 E CB 0.973 30.645 29.700 -0.048 0.000 1.172 218 E HN 0.540 nan 8.360 nan 0.000 0.409 219 F N 2.756 122.380 119.950 -0.543 0.000 2.563 219 F HA 0.428 4.955 4.527 0.001 0.000 0.316 219 F C -2.135 173.478 175.800 -0.312 0.000 1.076 219 F CA -2.367 55.340 58.000 -0.489 0.000 0.921 219 F CB 1.682 40.181 39.000 -0.836 0.000 1.209 219 F HN 0.362 nan 8.300 nan 0.000 0.462 220 P HA 0.110 nan 4.420 nan 0.000 0.266 220 P C -0.513 176.849 177.300 0.104 0.000 1.193 220 P CA 0.028 63.155 63.100 0.045 0.000 0.770 220 P CB 0.442 32.178 31.700 0.060 0.000 0.836 221 A N 0.000 122.854 122.820 0.057 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.078 52.037 0.068 0.000 0.836 221 A CB 0.000 19.016 19.000 0.027 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486