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 1kww_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.168 121.737 120.570 -0.002 0.000 2.194 74 I HA -0.292 3.880 4.170 0.003 0.000 0.246 74 I C 2.238 178.354 176.117 -0.002 0.000 1.093 74 I CA 2.194 63.492 61.300 -0.002 0.000 1.355 74 I CB -0.298 37.701 38.000 -0.002 0.000 1.046 74 I HN 0.482 nan 8.210 nan 0.000 0.413 75 E N 0.243 120.442 120.200 -0.002 0.000 2.150 75 E HA -0.135 4.217 4.350 0.003 0.000 0.193 75 E C 2.172 178.771 176.600 -0.002 0.000 0.985 75 E CA 0.892 57.291 56.400 -0.002 0.000 0.814 75 E CB -0.158 29.541 29.700 -0.002 0.000 0.752 75 E HN 0.299 nan 8.360 nan 0.000 0.466 76 V N 0.992 120.905 119.914 -0.002 0.000 2.379 76 V HA -0.208 3.914 4.120 0.003 0.000 0.245 76 V C 1.957 178.049 176.094 -0.003 0.000 1.044 76 V CA 1.548 63.846 62.300 -0.003 0.000 1.036 76 V CB -0.317 31.504 31.823 -0.003 0.000 0.664 76 V HN 0.187 nan 8.190 nan 0.000 0.453 77 K N -0.248 120.150 120.400 -0.003 0.000 2.057 77 K HA -0.170 4.152 4.320 0.003 0.000 0.207 77 K C 2.128 178.726 176.600 -0.003 0.000 1.049 77 K CA 1.350 57.635 56.287 -0.003 0.000 0.931 77 K CB -0.379 32.120 32.500 -0.003 0.000 0.714 77 K HN 0.236 nan 8.250 nan 0.000 0.440 78 L N 1.137 122.358 121.223 -0.003 0.000 2.046 78 L HA -0.135 4.207 4.340 0.003 0.000 0.208 78 L C 2.213 179.081 176.870 -0.003 0.000 1.077 78 L CA 1.712 56.550 54.840 -0.003 0.000 0.747 78 L CB -0.635 41.423 42.059 -0.002 0.000 0.896 78 L HN 0.125 nan 8.230 nan 0.000 0.432 79 A N -0.624 122.195 122.820 -0.003 0.000 1.902 79 A HA -0.246 4.076 4.320 0.003 0.000 0.217 79 A C 2.108 179.690 177.584 -0.004 0.000 1.181 79 A CA 2.090 54.125 52.037 -0.003 0.000 0.623 79 A CB -0.943 18.055 19.000 -0.003 0.000 0.818 79 A HN 0.679 nan 8.150 nan 0.000 0.443 80 N N -0.760 117.938 118.700 -0.004 0.000 2.166 80 N HA -0.103 4.639 4.740 0.003 0.000 0.186 80 N C 1.817 177.325 175.510 -0.004 0.000 1.019 80 N CA 1.493 54.541 53.050 -0.004 0.000 0.856 80 N CB -0.235 38.249 38.487 -0.004 0.000 0.993 80 N HN 0.471 nan 8.380 nan 0.000 0.426 81 M N 0.727 120.325 119.600 -0.004 0.000 2.254 81 M HA -0.098 4.384 4.480 0.003 0.000 0.265 81 M C 1.614 177.911 176.300 -0.005 0.000 1.066 81 M CA 1.293 56.590 55.300 -0.004 0.000 1.123 81 M CB -0.059 32.538 32.600 -0.004 0.000 1.388 81 M HN 0.134 nan 8.290 nan 0.000 0.425 82 E N 0.533 120.731 120.200 -0.004 0.000 2.150 82 E HA -0.143 4.209 4.350 0.003 0.000 0.193 82 E C 2.101 178.698 176.600 -0.005 0.000 0.985 82 E CA 1.191 57.589 56.400 -0.004 0.000 0.814 82 E CB -0.139 29.559 29.700 -0.004 0.000 0.752 82 E HN 0.509 nan 8.360 nan 0.000 0.466 83 A N 1.632 124.448 122.820 -0.005 0.000 1.898 83 A HA -0.186 4.136 4.320 0.003 0.000 0.216 83 A C 2.012 179.592 177.584 -0.007 0.000 1.181 83 A CA 1.055 53.089 52.037 -0.006 0.000 0.620 83 A CB -0.203 18.793 19.000 -0.006 0.000 0.819 83 A HN 0.051 nan 8.150 nan 0.000 0.442 84 E N 0.076 120.272 120.200 -0.006 0.000 2.077 84 E HA -0.167 4.185 4.350 0.003 0.000 0.193 84 E C 1.982 178.577 176.600 -0.007 0.000 0.989 84 E CA 1.181 57.577 56.400 -0.007 0.000 0.800 84 E CB -0.392 29.304 29.700 -0.006 0.000 0.746 84 E HN 0.735 nan 8.360 nan 0.000 0.452 85 I N 1.266 121.832 120.570 -0.007 0.000 2.226 85 I HA -0.281 3.891 4.170 0.003 0.000 0.245 85 I C 1.966 178.078 176.117 -0.008 0.000 1.100 85 I CA 1.033 62.329 61.300 -0.007 0.000 1.374 85 I CB -0.382 37.615 38.000 -0.006 0.000 1.057 85 I HN 0.112 nan 8.210 nan 0.000 0.413 86 N N -0.071 118.625 118.700 -0.007 0.000 2.120 86 N HA -0.157 4.584 4.740 0.003 0.000 0.188 86 N C 1.680 177.184 175.510 -0.010 0.000 1.024 86 N CA 1.715 54.760 53.050 -0.008 0.000 0.852 86 N CB -0.081 38.401 38.487 -0.008 0.000 1.003 86 N HN 0.282 nan 8.380 nan 0.000 0.424 87 T N 1.196 115.744 114.554 -0.010 0.000 2.777 87 T HA -0.080 4.272 4.350 0.003 0.000 0.266 87 T C 1.812 176.504 174.700 -0.012 0.000 1.040 87 T CA 0.592 62.685 62.100 -0.011 0.000 1.141 87 T CB -0.199 68.663 68.868 -0.011 0.000 0.868 87 T HN 0.081 nan 8.240 nan 0.000 0.444 88 L N 1.112 122.328 121.223 -0.011 0.000 2.093 88 L HA 0.054 4.396 4.340 0.003 0.000 0.208 88 L C 2.136 178.998 176.870 -0.013 0.000 1.085 88 L CA 1.718 56.550 54.840 -0.012 0.000 0.755 88 L CB -0.447 41.606 42.059 -0.010 0.000 0.904 88 L HN 0.107 nan 8.230 nan 0.000 0.435 89 K N -1.265 119.128 120.400 -0.012 0.000 2.057 89 K HA -0.087 4.234 4.320 0.003 0.000 0.207 89 K C 2.079 178.671 176.600 -0.015 0.000 1.049 89 K CA 1.518 57.798 56.287 -0.012 0.000 0.931 89 K CB -0.212 32.282 32.500 -0.010 0.000 0.714 89 K HN 0.251 nan 8.250 nan 0.000 0.440 90 S N 1.168 116.859 115.700 -0.015 0.000 2.383 90 S HA -0.136 4.336 4.470 0.003 0.000 0.227 90 S C 1.876 176.464 174.600 -0.021 0.000 1.026 90 S CA 1.141 59.330 58.200 -0.018 0.000 0.981 90 S CB -0.061 63.128 63.200 -0.018 0.000 0.818 90 S HN 0.284 nan 8.310 nan 0.000 0.472 91 K N 0.748 121.136 120.400 -0.019 0.000 2.097 91 K HA -0.056 4.266 4.320 0.003 0.000 0.206 91 K C 2.094 178.681 176.600 -0.022 0.000 1.049 91 K CA 0.909 57.184 56.287 -0.021 0.000 0.933 91 K CB -0.202 32.288 32.500 -0.018 0.000 0.717 91 K HN 0.217 nan 8.250 nan 0.000 0.442 92 L N 1.588 122.798 121.223 -0.021 0.000 2.056 92 L HA -0.092 4.250 4.340 0.003 0.000 0.207 92 L C 2.016 178.871 176.870 -0.026 0.000 1.078 92 L CA 1.837 56.663 54.840 -0.023 0.000 0.749 92 L CB -0.476 41.570 42.059 -0.022 0.000 0.901 92 L HN 0.160 nan 8.230 nan 0.000 0.433 93 E N -0.419 119.767 120.200 -0.024 0.000 2.110 93 E HA -0.223 4.129 4.350 0.003 0.000 0.193 93 E C 2.226 178.807 176.600 -0.031 0.000 0.988 93 E CA 1.313 57.697 56.400 -0.026 0.000 0.804 93 E CB -0.408 29.278 29.700 -0.022 0.000 0.745 93 E HN 0.552 nan 8.360 nan 0.000 0.458 94 L N -0.106 121.098 121.223 -0.032 0.000 2.046 94 L HA -0.187 4.155 4.340 0.003 0.000 0.208 94 L C 1.956 178.807 176.870 -0.032 0.000 1.077 94 L CA 1.766 56.583 54.840 -0.039 0.000 0.747 94 L CB -0.465 41.572 42.059 -0.038 0.000 0.896 94 L HN 0.229 nan 8.230 nan 0.000 0.432 95 T N -0.023 114.517 114.554 -0.023 0.000 2.746 95 T HA -0.200 4.151 4.350 0.003 0.000 0.267 95 T C 1.522 176.223 174.700 0.001 0.000 1.039 95 T CA 2.023 64.117 62.100 -0.011 0.000 1.142 95 T CB -0.455 68.402 68.868 -0.018 0.000 0.866 95 T HN 0.510 nan 8.240 nan 0.000 0.444 96 N N 0.472 119.160 118.700 -0.019 0.000 2.120 96 N HA -0.075 4.667 4.740 0.003 0.000 0.188 96 N C 2.004 177.499 175.510 -0.026 0.000 1.024 96 N CA 0.943 53.980 53.050 -0.022 0.000 0.852 96 N CB -0.030 38.433 38.487 -0.040 0.000 1.003 96 N HN 0.364 nan 8.380 nan 0.000 0.424 97 K N 0.525 120.899 120.400 -0.044 0.000 2.026 97 K HA -0.119 4.203 4.320 0.003 0.000 0.208 97 K C 1.955 178.524 176.600 -0.052 0.000 1.048 97 K CA 0.813 57.060 56.287 -0.067 0.000 0.929 97 K CB -0.219 32.237 32.500 -0.073 0.000 0.713 97 K HN 0.090 nan 8.250 nan 0.000 0.439 98 L N 1.084 122.291 121.223 -0.026 0.000 2.093 98 L HA -0.177 4.165 4.340 0.003 0.000 0.208 98 L C 2.355 179.257 176.870 0.053 0.000 1.085 98 L CA 1.802 56.651 54.840 0.014 0.000 0.755 98 L CB -0.700 41.362 42.059 0.006 0.000 0.904 98 L HN 0.310 nan 8.230 nan 0.000 0.435 99 H N -0.341 118.698 119.070 -0.052 0.000 2.326 99 H HA -0.109 4.448 4.556 0.003 0.000 0.301 99 H C 1.899 177.123 175.328 -0.175 0.000 1.081 99 H CA 1.565 57.572 56.048 -0.069 0.000 1.334 99 H CB 0.203 29.925 29.762 -0.067 0.000 1.385 99 H HN 0.431 nan 8.280 nan 0.000 0.504 100 A N 0.875 123.437 122.820 -0.429 0.000 1.908 100 A HA -0.193 4.129 4.320 0.003 0.000 0.218 100 A C 2.409 179.615 177.584 -0.630 0.000 1.181 100 A CA 1.453 52.907 52.037 -0.973 0.000 0.627 100 A CB -1.294 17.181 19.000 -0.876 0.000 0.818 100 A HN 0.542 nan 8.150 nan 0.000 0.445 101 F N 1.983 121.687 119.950 -0.409 0.000 2.102 101 F HA -0.206 4.323 4.527 0.003 0.000 0.298 101 F C 2.758 178.434 175.800 -0.206 0.000 1.105 101 F CA 2.146 59.997 58.000 -0.249 0.000 1.239 101 F CB -0.406 38.497 39.000 -0.161 0.000 0.991 101 F HN 0.316 nan 8.300 nan 0.000 0.474 102 S N -0.141 115.483 115.700 -0.127 0.000 2.419 102 S HA -0.177 4.295 4.470 0.003 0.000 0.233 102 S C 1.691 176.151 174.600 -0.233 0.000 1.016 102 S CA 1.182 59.274 58.200 -0.181 0.000 0.974 102 S CB -0.526 62.637 63.200 -0.062 0.000 0.786 102 S HN 0.351 nan 8.310 nan 0.000 0.492 103 M N 1.053 120.483 119.600 -0.284 0.000 2.505 103 M HA 0.301 4.783 4.480 0.003 0.000 0.230 103 M C 1.599 177.898 176.300 -0.002 0.000 1.153 103 M CA 0.525 55.759 55.300 -0.110 0.000 0.997 103 M CB -0.798 31.803 32.600 0.003 0.000 1.606 103 M HN 0.682 nan 8.290 nan 0.000 0.481 104 G N 0.945 109.651 108.800 -0.157 0.000 2.176 104 G HA2 -0.246 3.716 3.960 0.003 0.000 0.232 104 G HA3 -0.246 3.716 3.960 0.003 0.000 0.232 104 G C 0.330 175.203 174.900 -0.045 0.000 0.986 104 G CA 0.073 45.112 45.100 -0.102 0.000 0.643 104 G HN 0.458 nan 8.290 nan 0.000 0.522 105 K N 1.101 121.438 120.400 -0.105 0.000 2.447 105 K HA 0.254 4.576 4.320 0.003 0.000 0.281 105 K C 0.228 176.816 176.600 -0.020 0.000 1.031 105 K CA 0.068 56.331 56.287 -0.041 0.000 1.019 105 K CB 0.264 32.602 32.500 -0.270 0.000 0.918 105 K HN 0.014 nan 8.250 nan 0.000 0.476 106 K N 2.230 122.650 120.400 0.033 0.000 2.118 106 K HA 0.145 4.467 4.320 0.003 0.000 0.267 106 K C -0.275 176.351 176.600 0.043 0.000 0.991 106 K CA -0.456 55.854 56.287 0.038 0.000 0.916 106 K CB 1.569 34.096 32.500 0.045 0.000 1.041 106 K HN 0.566 nan 8.250 nan 0.000 0.455 107 S N 0.557 116.288 115.700 0.052 0.000 2.593 107 S HA 0.110 4.582 4.470 0.003 0.000 0.300 107 S C 1.255 175.870 174.600 0.025 0.000 1.267 107 S CA 1.007 59.230 58.200 0.039 0.000 1.065 107 S CB -0.133 63.090 63.200 0.039 0.000 0.807 107 S HN 0.824 nan 8.310 nan 0.000 0.499 108 G N 2.291 111.101 108.800 0.016 0.000 2.180 108 G HA2 -0.252 3.710 3.960 0.003 0.000 0.263 108 G HA3 -0.252 3.710 3.960 0.003 0.000 0.263 108 G C -0.067 174.840 174.900 0.012 0.000 0.989 108 G CA 0.399 45.505 45.100 0.011 0.000 0.692 108 G HN 0.520 nan 8.290 nan 0.000 0.526 109 K N 0.115 120.525 120.400 0.016 0.000 2.267 109 K HA 0.479 4.801 4.320 0.003 0.000 0.246 109 K C 0.550 177.141 176.600 -0.016 0.000 0.954 109 K CA -0.874 55.422 56.287 0.015 0.000 0.824 109 K CB 1.436 33.964 32.500 0.047 0.000 1.167 109 K HN 0.242 nan 8.250 nan 0.000 0.431 110 K N 0.716 121.062 120.400 -0.091 0.000 2.319 110 K HA 0.090 4.412 4.320 0.003 0.000 0.265 110 K C -0.100 176.333 176.600 -0.278 0.000 1.000 110 K CA -0.123 56.022 56.287 -0.237 0.000 0.943 110 K CB 0.231 32.443 32.500 -0.479 0.000 0.950 110 K HN 0.318 nan 8.250 nan 0.000 0.485 111 F N 3.643 123.385 119.950 -0.347 0.000 2.391 111 F HA 0.325 4.854 4.527 0.004 0.000 0.359 111 F C -1.169 174.492 175.800 -0.233 0.000 1.122 111 F CA -1.320 56.571 58.000 -0.182 0.000 1.120 111 F CB 0.038 39.046 39.000 0.012 0.000 1.142 111 F HN 0.235 nan 8.300 nan 0.000 0.483 112 F N 5.865 125.790 119.950 -0.043 0.000 2.436 112 F HA 0.666 5.194 4.527 0.002 0.000 0.340 112 F C -0.219 175.357 175.800 -0.374 0.000 1.113 112 F CA -0.997 56.882 58.000 -0.203 0.000 1.022 112 F CB 1.681 40.643 39.000 -0.063 0.000 1.128 112 F HN 0.343 nan 8.300 nan 0.000 0.466 113 V N 2.169 121.976 119.914 -0.179 0.000 3.087 113 V HA 0.799 4.921 4.120 0.003 0.000 0.306 113 V C -1.203 174.840 176.094 -0.086 0.000 1.187 113 V CA -0.127 62.064 62.300 -0.181 0.000 0.999 113 V CB 2.470 34.080 31.823 -0.355 0.000 1.049 113 V HN 0.846 nan 8.190 nan 0.000 0.431 114 T N 2.774 117.250 114.554 -0.130 0.000 2.900 114 T HA 0.437 4.789 4.350 0.003 0.000 0.303 114 T C 0.001 174.540 174.700 -0.267 0.000 1.142 114 T CA -0.004 61.978 62.100 -0.196 0.000 1.007 114 T CB 1.504 70.202 68.868 -0.284 0.000 1.156 114 T HN 1.001 nan 8.240 nan 0.000 0.490 115 N N 1.769 120.366 118.700 -0.171 0.000 2.230 115 N HA 0.072 4.814 4.740 0.003 0.000 0.202 115 N C 0.310 175.814 175.510 -0.009 0.000 1.119 115 N CA 0.018 53.028 53.050 -0.067 0.000 0.851 115 N CB -0.370 38.126 38.487 0.015 0.000 0.990 115 N HN 0.813 nan 8.380 nan 0.000 0.497 116 H N -1.118 117.973 119.070 0.035 0.000 3.080 116 H HA -0.163 4.395 4.556 0.003 0.000 0.254 116 H C -0.665 174.677 175.328 0.024 0.000 1.179 116 H CA 1.120 57.184 56.048 0.026 0.000 1.144 116 H CB -1.711 28.064 29.762 0.022 0.000 1.261 116 H HN 0.615 nan 8.280 nan 0.000 0.333 117 E N 1.067 121.317 120.200 0.083 0.000 2.227 117 E HA 0.373 4.725 4.350 0.003 0.000 0.282 117 E C -0.018 176.618 176.600 0.060 0.000 1.015 117 E CA -0.610 55.830 56.400 0.067 0.000 0.823 117 E CB 0.939 30.669 29.700 0.052 0.000 1.081 117 E HN 0.225 nan 8.360 nan 0.000 0.396 118 R N 4.509 125.037 120.500 0.047 0.000 2.312 118 R HA 0.485 4.827 4.340 0.003 0.000 0.311 118 R C -0.076 176.257 176.300 0.055 0.000 1.004 118 R CA -0.177 55.945 56.100 0.036 0.000 0.902 118 R CB 1.122 31.407 30.300 -0.025 0.000 1.073 118 R HN 0.554 nan 8.270 nan 0.000 0.457 119 M N 0.233 119.905 119.600 0.119 0.000 2.773 119 M HA 0.554 5.036 4.480 0.003 0.000 0.270 119 M C -2.972 173.492 176.300 0.273 0.000 1.238 119 M CA -2.591 52.791 55.300 0.135 0.000 0.832 119 M CB 2.286 34.942 32.600 0.093 0.000 1.672 119 M HN 0.143 nan 8.290 nan 0.000 0.480 120 P HA 0.124 nan 4.420 nan 0.000 0.270 120 P C -0.055 177.303 177.300 0.098 0.000 1.223 120 P CA -0.240 63.004 63.100 0.241 0.000 0.785 120 P CB 0.311 32.083 31.700 0.120 0.000 0.923 121 F N 2.071 121.782 119.950 -0.399 0.000 2.126 121 F HA -0.250 4.278 4.527 0.002 0.000 0.299 121 F C 2.217 177.831 175.800 -0.310 0.000 1.096 121 F CA 2.475 60.022 58.000 -0.756 0.000 1.255 121 F CB -0.898 37.477 39.000 -1.042 0.000 0.997 121 F HN 0.289 nan 8.300 nan 0.000 0.479 122 S N -0.277 115.297 115.700 -0.210 0.000 2.383 122 S HA -0.245 4.227 4.470 0.003 0.000 0.229 122 S C 1.982 176.449 174.600 -0.223 0.000 1.030 122 S CA 1.393 59.461 58.200 -0.221 0.000 1.002 122 S CB -0.699 62.454 63.200 -0.078 0.000 0.829 122 S HN 0.497 nan 8.310 nan 0.000 0.467 123 K N 0.707 121.021 120.400 -0.144 0.000 2.103 123 K HA 0.073 4.395 4.320 0.003 0.000 0.204 123 K C 2.122 178.645 176.600 -0.129 0.000 1.052 123 K CA 1.158 57.386 56.287 -0.097 0.000 0.945 123 K CB -0.419 32.065 32.500 -0.027 0.000 0.722 123 K HN 0.286 nan 8.250 nan 0.000 0.443 124 V N 1.982 121.787 119.914 -0.182 0.000 2.358 124 V HA -0.239 3.883 4.120 0.003 0.000 0.246 124 V C 2.071 178.000 176.094 -0.274 0.000 1.047 124 V CA 1.660 63.856 62.300 -0.173 0.000 1.035 124 V CB -0.382 31.369 31.823 -0.120 0.000 0.658 124 V HN 0.274 nan 8.190 nan 0.000 0.452 125 K N 0.342 120.458 120.400 -0.473 0.000 2.057 125 K HA -0.144 4.178 4.320 0.003 0.000 0.207 125 K C 2.330 178.795 176.600 -0.224 0.000 1.049 125 K CA 1.533 57.576 56.287 -0.405 0.000 0.931 125 K CB -0.427 31.768 32.500 -0.509 0.000 0.714 125 K HN 0.475 nan 8.250 nan 0.000 0.440 126 A N 1.404 124.113 122.820 -0.185 0.000 1.902 126 A HA -0.155 4.167 4.320 0.003 0.000 0.217 126 A C 2.086 179.622 177.584 -0.080 0.000 1.181 126 A CA 1.102 53.073 52.037 -0.110 0.000 0.623 126 A CB -0.486 18.463 19.000 -0.086 0.000 0.818 126 A HN 0.201 nan 8.150 nan 0.000 0.443 127 L N -0.028 121.147 121.223 -0.079 0.000 1.994 127 L HA -0.155 4.187 4.340 0.003 0.000 0.208 127 L C 2.533 179.380 176.870 -0.038 0.000 1.071 127 L CA 2.205 57.019 54.840 -0.043 0.000 0.745 127 L CB -1.070 40.971 42.059 -0.031 0.000 0.892 127 L HN 0.485 nan 8.230 nan 0.000 0.431 128 c N -1.035 117.519 118.600 -0.077 0.000 2.413 128 c HA -0.134 4.438 4.570 0.003 0.000 0.277 128 c C 2.899 176.940 174.090 -0.082 0.000 1.265 128 c CA 1.101 57.371 56.329 -0.099 0.000 1.752 128 c CB -1.260 41.147 42.510 -0.171 0.000 1.998 128 c HN 0.631 nan 8.230 nan 0.000 0.489 129 S N 0.286 115.936 115.700 -0.082 0.000 2.370 129 S HA -0.237 4.234 4.470 0.003 0.000 0.226 129 S C 1.829 176.420 174.600 -0.015 0.000 1.033 129 S CA 1.726 59.893 58.200 -0.056 0.000 1.011 129 S CB -0.461 62.701 63.200 -0.062 0.000 0.852 129 S HN 0.796 nan 8.310 nan 0.000 0.457 130 E N 0.899 121.094 120.200 -0.010 0.000 2.153 130 E HA -0.108 4.244 4.350 0.003 0.000 0.194 130 E C 1.391 178.018 176.600 0.044 0.000 0.988 130 E CA 0.821 57.228 56.400 0.011 0.000 0.811 130 E CB -0.121 29.581 29.700 0.004 0.000 0.746 130 E HN 0.456 nan 8.360 nan 0.000 0.466 131 L N 0.214 121.485 121.223 0.080 0.000 2.591 131 L HA 0.157 4.499 4.340 0.003 0.000 0.228 131 L C 0.264 177.287 176.870 0.256 0.000 1.133 131 L CA -0.141 54.803 54.840 0.172 0.000 0.880 131 L CB 0.089 42.318 42.059 0.282 0.000 1.033 131 L HN 0.096 nan 8.230 nan 0.000 0.450 132 R N -0.292 120.292 120.500 0.140 0.000 3.656 132 R HA -0.126 4.216 4.340 0.003 0.000 0.297 132 R C 0.243 176.616 176.300 0.121 0.000 1.166 132 R CA 0.735 56.910 56.100 0.125 0.000 0.799 132 R CB -2.521 27.863 30.300 0.141 0.000 1.285 132 R HN 0.502 nan 8.270 nan 0.000 0.477 133 G N -0.966 107.792 108.800 -0.069 0.000 3.209 133 G HA2 0.776 4.738 3.960 0.003 0.000 0.236 133 G HA3 0.776 4.738 3.960 0.003 0.000 0.236 133 G C -0.281 174.411 174.900 -0.347 0.000 1.329 133 G CA 0.400 45.187 45.100 -0.523 0.000 1.015 133 G HN 0.259 nan 8.290 nan 0.000 0.571 134 T N -3.559 110.751 114.554 -0.405 0.000 2.816 134 T HA 0.552 4.904 4.350 0.003 0.000 0.299 134 T C -0.645 173.938 174.700 -0.195 0.000 1.230 134 T CA -0.604 61.362 62.100 -0.222 0.000 1.007 134 T CB 1.274 70.059 68.868 -0.139 0.000 1.289 134 T HN 0.595 nan 8.240 nan 0.000 0.508 135 V N 1.859 121.708 119.914 -0.109 0.000 2.585 135 V HA 0.459 4.581 4.120 0.003 0.000 0.296 135 V C 1.417 177.523 176.094 0.021 0.000 1.035 135 V CA -0.192 62.085 62.300 -0.040 0.000 1.084 135 V CB -0.027 31.805 31.823 0.016 0.000 0.953 135 V HN 1.269 nan 8.190 nan 0.000 0.483 136 A N 6.899 129.750 122.820 0.052 0.000 2.567 136 A HA 0.355 4.677 4.320 0.003 0.000 0.240 136 A C -0.180 177.457 177.584 0.088 0.000 1.053 136 A CA 0.442 52.561 52.037 0.136 0.000 0.755 136 A CB -0.354 18.696 19.000 0.083 0.000 0.978 136 A HN 0.750 nan 8.150 nan 0.000 0.507 137 I N 4.365 125.024 120.570 0.149 0.000 2.478 137 I HA 0.289 4.461 4.170 0.003 0.000 0.287 137 I C -2.565 173.618 176.117 0.110 0.000 1.042 137 I CA -2.103 59.251 61.300 0.089 0.000 1.067 137 I CB 2.726 40.747 38.000 0.034 0.000 1.233 137 I HN 0.371 nan 8.210 nan 0.000 0.431 138 P HA 0.288 nan 4.420 nan 0.000 0.286 138 P C 0.033 177.436 177.300 0.171 0.000 1.321 138 P CA -0.561 62.615 63.100 0.127 0.000 0.790 138 P CB 0.699 32.563 31.700 0.275 0.000 0.897 139 R N 2.266 122.781 120.500 0.026 0.000 2.280 139 R HA 0.155 4.497 4.340 0.003 0.000 0.195 139 R C 0.385 176.605 176.300 -0.133 0.000 0.935 139 R CA 0.542 56.652 56.100 0.016 0.000 1.033 139 R CB -0.474 29.810 30.300 -0.026 0.000 0.964 139 R HN 0.637 nan 8.270 nan 0.000 0.489 140 N N -2.983 115.430 118.700 -0.478 0.000 3.106 140 N HA 0.219 4.961 4.740 0.003 0.000 0.253 140 N C 0.080 174.931 175.510 -1.097 0.000 1.506 140 N CA -0.088 52.459 53.050 -0.840 0.000 0.876 140 N CB 0.171 38.475 38.487 -0.306 0.000 1.452 140 N HN -0.216 nan 8.380 nan 0.000 0.542 141 A N -0.405 121.943 122.820 -0.787 0.000 1.972 141 A HA -0.125 4.197 4.320 0.003 0.000 0.219 141 A C 1.487 178.957 177.584 -0.189 0.000 1.169 141 A CA 1.737 53.564 52.037 -0.351 0.000 0.635 141 A CB -0.907 18.047 19.000 -0.076 0.000 0.810 141 A HN 0.731 nan 8.150 nan 0.000 0.446 142 E N 0.304 120.409 120.200 -0.159 0.000 2.047 142 E HA -0.142 4.210 4.350 0.003 0.000 0.191 142 E C 1.927 178.496 176.600 -0.052 0.000 0.987 142 E CA 1.567 57.924 56.400 -0.072 0.000 0.799 142 E CB -0.325 29.350 29.700 -0.041 0.000 0.752 142 E HN 0.758 nan 8.360 nan 0.000 0.449 143 E N 0.151 120.310 120.200 -0.068 0.000 2.150 143 E HA -0.164 4.188 4.350 0.003 0.000 0.193 143 E C 1.853 178.368 176.600 -0.142 0.000 0.985 143 E CA 0.888 57.284 56.400 -0.007 0.000 0.814 143 E CB -0.144 29.599 29.700 0.073 0.000 0.752 143 E HN 0.156 nan 8.360 nan 0.000 0.466 144 N N 1.322 119.946 118.700 -0.128 0.000 2.120 144 N HA -0.196 4.546 4.740 0.003 0.000 0.188 144 N C 1.695 177.175 175.510 -0.051 0.000 1.024 144 N CA 1.290 54.322 53.050 -0.030 0.000 0.852 144 N CB 0.073 38.625 38.487 0.109 0.000 1.003 144 N HN -0.025 nan 8.380 nan 0.000 0.424 145 K N -0.232 120.139 120.400 -0.049 0.000 2.057 145 K HA -0.032 4.290 4.320 0.003 0.000 0.206 145 K C 1.892 178.460 176.600 -0.054 0.000 1.050 145 K CA 1.118 57.385 56.287 -0.033 0.000 0.935 145 K CB -0.234 32.255 32.500 -0.018 0.000 0.715 145 K HN 0.223 nan 8.250 nan 0.000 0.439 146 A N 1.476 124.256 122.820 -0.066 0.000 1.883 146 A HA -0.176 4.146 4.320 0.003 0.000 0.217 146 A C 2.089 179.568 177.584 -0.175 0.000 1.186 146 A CA 1.705 53.716 52.037 -0.043 0.000 0.624 146 A CB -0.658 18.394 19.000 0.087 0.000 0.822 146 A HN 0.357 nan 8.150 nan 0.000 0.444 147 I N -0.718 119.598 120.570 -0.424 0.000 2.226 147 I HA -0.297 3.875 4.170 0.003 0.000 0.245 147 I C 2.812 178.807 176.117 -0.204 0.000 1.100 147 I CA 1.736 62.743 61.300 -0.488 0.000 1.374 147 I CB -0.409 37.229 38.000 -0.603 0.000 1.057 147 I HN 0.549 nan 8.210 nan 0.000 0.413 148 Q N 1.452 121.176 119.800 -0.127 0.000 2.096 148 Q HA -0.263 4.079 4.340 0.003 0.000 0.204 148 Q C 1.978 177.960 176.000 -0.029 0.000 0.982 148 Q CA 2.225 57.995 55.803 -0.054 0.000 0.850 148 Q CB -0.046 28.680 28.738 -0.020 0.000 0.901 148 Q HN 0.678 nan 8.270 nan 0.000 0.422 149 E N -0.846 119.339 120.200 -0.024 0.000 2.274 149 E HA -0.092 4.260 4.350 0.003 0.000 0.194 149 E C 1.895 178.510 176.600 0.024 0.000 0.996 149 E CA 1.035 57.438 56.400 0.005 0.000 0.840 149 E CB 0.020 29.727 29.700 0.012 0.000 0.772 149 E HN 0.185 nan 8.360 nan 0.000 0.491 150 V N 1.633 121.551 119.914 0.007 0.000 2.407 150 V HA -0.123 3.999 4.120 0.003 0.000 0.245 150 V C 2.499 178.611 176.094 0.030 0.000 1.041 150 V CA 1.627 63.943 62.300 0.027 0.000 1.040 150 V CB -0.329 31.504 31.823 0.016 0.000 0.671 150 V HN 0.424 nan 8.190 nan 0.000 0.455 151 A N -1.257 121.561 122.820 -0.003 0.000 1.873 151 A HA -0.166 4.156 4.320 0.003 0.000 0.215 151 A C 1.867 179.499 177.584 0.079 0.000 1.186 151 A CA 1.990 54.036 52.037 0.015 0.000 0.616 151 A CB -0.172 18.814 19.000 -0.023 0.000 0.823 151 A HN 0.429 nan 8.150 nan 0.000 0.442 152 K N -2.253 118.180 120.400 0.055 0.000 4.018 152 K HA -0.184 4.138 4.320 0.003 0.000 0.416 152 K C 0.849 177.470 176.600 0.037 0.000 0.464 152 K CA 2.323 58.642 56.287 0.054 0.000 1.816 152 K CB -2.585 29.966 32.500 0.084 0.000 0.928 152 K HN 0.793 nan 8.250 nan 0.000 0.497 153 T N -1.365 113.216 114.554 0.044 0.000 2.768 153 T HA 0.535 4.886 4.350 0.003 0.000 0.268 153 T C 0.205 174.913 174.700 0.014 0.000 0.969 153 T CA -0.066 62.052 62.100 0.030 0.000 1.008 153 T CB 1.652 70.544 68.868 0.040 0.000 1.371 153 T HN 0.260 nan 8.240 nan 0.000 0.587 154 S N 0.016 115.729 115.700 0.021 0.000 2.531 154 S HA 0.585 5.057 4.470 0.003 0.000 0.279 154 S C -0.106 174.475 174.600 -0.032 0.000 1.305 154 S CA -0.647 57.546 58.200 -0.011 0.000 1.058 154 S CB -0.280 62.955 63.200 0.057 0.000 0.899 154 S HN 1.273 nan 8.310 nan 0.000 0.493 155 A N 3.036 125.778 122.820 -0.130 0.000 2.475 155 A HA 0.724 5.046 4.320 0.003 0.000 0.301 155 A C -0.668 176.814 177.584 -0.170 0.000 1.059 155 A CA -0.952 51.020 52.037 -0.109 0.000 0.710 155 A CB 0.775 19.747 19.000 -0.047 0.000 1.288 155 A HN 0.770 nan 8.150 nan 0.000 0.408 156 F N 0.970 120.935 119.950 0.025 0.000 2.459 156 F HA 0.413 4.941 4.527 0.003 0.000 0.346 156 F C 0.519 176.304 175.800 -0.025 0.000 1.128 156 F CA 0.366 58.381 58.000 0.025 0.000 1.268 156 F CB 0.732 39.900 39.000 0.281 0.000 1.161 156 F HN 0.340 nan 8.300 nan 0.000 0.583 157 L N 1.474 122.767 121.223 0.116 0.000 2.322 157 L HA 0.467 4.809 4.340 0.003 0.000 0.269 157 L C 0.809 177.754 176.870 0.125 0.000 1.012 157 L CA -0.948 53.871 54.840 -0.034 0.000 0.815 157 L CB 1.557 43.385 42.059 -0.385 0.000 1.295 157 L HN 0.714 nan 8.230 nan 0.000 0.438 158 G N 2.693 111.581 108.800 0.146 0.000 3.401 158 G HA2 0.439 4.401 3.960 0.003 0.000 0.251 158 G HA3 0.439 4.401 3.960 0.003 0.000 0.251 158 G C -0.200 174.834 174.900 0.223 0.000 0.960 158 G CA 0.090 45.343 45.100 0.254 0.000 1.900 158 G HN 0.330 nan 8.290 nan 0.000 0.645 159 I N 0.654 121.278 120.570 0.091 0.000 2.656 159 I HA 0.528 4.700 4.170 0.003 0.000 0.292 159 I C -0.267 175.866 176.117 0.026 0.000 1.144 159 I CA -0.758 60.585 61.300 0.072 0.000 1.038 159 I CB 2.885 40.882 38.000 -0.005 0.000 1.244 159 I HN 0.219 nan 8.210 nan 0.000 0.420 160 T N -0.117 114.480 114.554 0.073 0.000 2.853 160 T HA 0.364 4.715 4.350 0.003 0.000 0.311 160 T C -1.117 173.482 174.700 -0.170 0.000 1.307 160 T CA -0.754 61.334 62.100 -0.019 0.000 1.019 160 T CB 2.093 70.881 68.868 -0.134 0.000 1.264 160 T HN 0.667 nan 8.240 nan 0.000 0.497 161 D N 0.100 120.231 120.400 -0.449 0.000 2.892 161 D HA 0.194 4.836 4.640 0.003 0.000 0.291 161 D C 0.586 176.685 176.300 -0.335 0.000 1.341 161 D CA -0.461 53.148 54.000 -0.652 0.000 0.844 161 D CB 0.287 40.240 40.800 -1.413 0.000 1.093 161 D HN 0.767 nan 8.370 nan 0.000 0.480 162 E N -0.236 119.845 120.200 -0.198 0.000 2.150 162 E HA -0.093 4.259 4.350 0.003 0.000 0.193 162 E C 1.822 178.364 176.600 -0.097 0.000 0.985 162 E CA 0.817 57.146 56.400 -0.118 0.000 0.814 162 E CB 0.418 30.078 29.700 -0.066 0.000 0.752 162 E HN 0.162 nan 8.360 nan 0.000 0.466 163 V N 0.348 120.204 119.914 -0.097 0.000 2.273 163 V HA -0.083 4.039 4.120 0.003 0.000 0.242 163 V C 1.036 177.081 176.094 -0.080 0.000 1.035 163 V CA 1.279 63.537 62.300 -0.071 0.000 1.013 163 V CB 0.067 31.858 31.823 -0.054 0.000 0.652 163 V HN 0.119 nan 8.190 nan 0.000 0.452 164 T N 0.382 114.872 114.554 -0.107 0.000 2.840 164 T HA 0.347 4.699 4.350 0.003 0.000 0.287 164 T C -0.628 173.981 174.700 -0.153 0.000 0.991 164 T CA -0.330 61.709 62.100 -0.102 0.000 0.964 164 T CB 1.778 70.602 68.868 -0.074 0.000 0.954 164 T HN 0.318 nan 8.240 nan 0.000 0.438 165 E N 1.813 121.931 120.200 -0.137 0.000 2.558 165 E HA 0.308 4.660 4.350 0.003 0.000 0.255 165 E C 1.403 177.904 176.600 -0.165 0.000 0.968 165 E CA 1.675 57.976 56.400 -0.165 0.000 0.939 165 E CB -0.298 29.339 29.700 -0.105 0.000 0.921 165 E HN 0.917 nan 8.360 nan 0.000 0.477 166 G N 4.163 112.816 108.800 -0.246 0.000 2.241 166 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 166 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 166 G C -0.067 174.782 174.900 -0.087 0.000 0.998 166 G CA 0.253 45.287 45.100 -0.110 0.000 0.621 166 G HN 0.521 nan 8.290 nan 0.000 0.519 167 Q N 0.653 120.330 119.800 -0.205 0.000 2.503 167 Q HA 0.522 4.864 4.340 0.003 0.000 0.227 167 Q C -0.438 175.438 176.000 -0.206 0.000 1.109 167 Q CA -0.285 55.458 55.803 -0.100 0.000 0.922 167 Q CB 0.117 28.809 28.738 -0.077 0.000 1.249 167 Q HN 0.369 nan 8.270 nan 0.000 0.530 168 F N 2.498 122.466 119.950 0.028 0.000 2.456 168 F HA 0.277 4.806 4.527 0.003 0.000 0.358 168 F C 0.701 176.443 175.800 -0.097 0.000 1.095 168 F CA 0.164 58.171 58.000 0.011 0.000 1.216 168 F CB 0.615 39.692 39.000 0.127 0.000 1.125 168 F HN 0.209 nan 8.300 nan 0.000 0.549 169 M N 3.449 123.042 119.600 -0.012 0.000 2.530 169 M HA 0.330 4.812 4.480 0.003 0.000 0.307 169 M C -0.931 175.317 176.300 -0.085 0.000 1.161 169 M CA -1.068 54.172 55.300 -0.101 0.000 0.903 169 M CB 1.747 34.330 32.600 -0.030 0.000 1.711 169 M HN 0.448 nan 8.290 nan 0.000 0.451 170 Y N 0.184 120.551 120.300 0.113 0.000 2.411 170 Y HA 0.147 4.698 4.550 0.003 0.000 0.333 170 Y C 1.715 177.665 175.900 0.084 0.000 1.186 170 Y CA -0.642 57.516 58.100 0.098 0.000 1.381 170 Y CB 0.529 39.042 38.460 0.089 0.000 1.273 170 Y HN 0.548 nan 8.280 nan 0.000 0.546 171 V N -1.303 118.765 119.914 0.257 0.000 3.026 171 V HA -0.177 3.945 4.120 0.003 0.000 0.265 171 V C 1.159 177.331 176.094 0.131 0.000 1.121 171 V CA 1.865 64.272 62.300 0.178 0.000 1.142 171 V CB -1.334 30.605 31.823 0.193 0.000 0.730 171 V HN 0.967 nan 8.190 nan 0.000 0.503 172 T N -2.601 112.044 114.554 0.152 0.000 3.105 172 T HA 0.581 4.933 4.350 0.003 0.000 0.253 172 T C 0.897 175.664 174.700 0.111 0.000 1.047 172 T CA 0.368 62.524 62.100 0.093 0.000 0.944 172 T CB -0.007 68.888 68.868 0.045 0.000 1.016 172 T HN 1.791 nan 8.240 nan 0.000 0.544 173 G N -0.583 108.316 108.800 0.165 0.000 2.674 173 G HA2 0.463 4.425 3.960 0.003 0.000 0.686 173 G HA3 0.463 4.425 3.960 0.003 0.000 0.686 173 G C -0.028 175.014 174.900 0.238 0.000 1.195 173 G CA -0.503 44.689 45.100 0.153 0.000 0.776 173 G HN 1.848 nan 8.290 nan 0.000 0.654 174 G N 0.211 109.121 108.800 0.183 0.000 2.675 174 G HA2 0.328 4.290 3.960 0.003 0.000 0.686 174 G HA3 0.328 4.290 3.960 0.003 0.000 0.686 174 G C -0.201 174.776 174.900 0.129 0.000 1.215 174 G CA 0.060 45.287 45.100 0.212 0.000 0.777 174 G HN 1.165 nan 8.290 nan 0.000 0.638 175 R N -0.042 120.506 120.500 0.080 0.000 2.441 175 R HA 0.450 4.792 4.340 0.003 0.000 0.284 175 R C 0.725 176.960 176.300 -0.109 0.000 1.070 175 R CA -0.824 55.266 56.100 -0.017 0.000 1.047 175 R CB 0.982 31.304 30.300 0.037 0.000 1.016 175 R HN 0.627 nan 8.270 nan 0.000 0.477 176 L N 2.835 123.904 121.223 -0.255 0.000 2.559 176 L HA -0.063 4.279 4.340 0.003 0.000 0.274 176 L C 0.965 177.874 176.870 0.064 0.000 1.205 176 L CA 1.065 55.738 54.840 -0.278 0.000 0.907 176 L CB 0.740 42.767 42.059 -0.053 0.000 1.153 176 L HN 0.869 nan 8.230 nan 0.000 0.490 177 T N 2.427 117.131 114.554 0.249 0.000 3.535 177 T HA 0.098 4.450 4.350 0.003 0.000 0.223 177 T C 0.451 175.271 174.700 0.200 0.000 0.933 177 T CA 0.147 62.386 62.100 0.231 0.000 1.445 177 T CB -0.751 68.281 68.868 0.274 0.000 1.286 177 T HN 0.398 nan 8.240 nan 0.000 0.436 178 Y N 3.631 124.020 120.300 0.148 0.000 2.497 178 Y HA 0.419 4.971 4.550 0.003 0.000 0.334 178 Y C 0.094 175.947 175.900 -0.079 0.000 1.199 178 Y CA -0.159 57.960 58.100 0.032 0.000 1.425 178 Y CB 0.408 38.898 38.460 0.050 0.000 1.291 178 Y HN 0.686 nan 8.280 nan 0.000 0.562 179 S N 3.487 118.442 115.700 -1.241 0.000 2.618 179 S HA 0.445 4.917 4.470 0.003 0.000 0.277 179 S C -1.136 172.218 174.600 -2.077 0.000 1.138 179 S CA -1.005 56.196 58.200 -1.664 0.000 0.844 179 S CB 1.842 64.518 63.200 -0.873 0.000 1.127 179 S HN 0.727 nan 8.310 nan 0.000 0.474 180 N N 0.000 117.171 118.700 -2.550 0.000 2.622 180 N HA 0.287 5.029 4.740 0.003 0.000 0.293 180 N C -1.724 173.122 175.510 -1.107 0.000 1.788 180 N CA -0.480 51.614 53.050 -1.594 0.000 0.860 180 N CB 0.093 37.763 38.487 -1.362 0.000 1.388 180 N HN 0.726 nan 8.380 nan 0.000 0.496 181 W N 1.636 122.564 121.300 -0.620 0.000 2.209 181 W HA 0.151 4.812 4.660 0.002 0.000 0.344 181 W C 1.246 177.664 176.519 -0.168 0.000 1.285 181 W CA -0.344 56.849 57.345 -0.254 0.000 1.267 181 W CB 0.613 29.957 29.460 -0.192 0.000 1.167 181 W HN 0.020 nan 8.180 nan 0.000 0.574 182 K N 2.510 123.053 120.400 0.239 0.000 2.138 182 K HA 0.141 4.463 4.320 0.003 0.000 0.251 182 K C 0.104 176.755 176.600 0.086 0.000 1.015 182 K CA -0.613 55.743 56.287 0.114 0.000 0.917 182 K CB 0.463 33.033 32.500 0.116 0.000 1.021 182 K HN 0.305 nan 8.250 nan 0.000 0.485 183 K N 2.234 122.657 120.400 0.038 0.000 2.485 183 K HA -0.092 4.230 4.320 0.003 0.000 0.277 183 K C -0.440 176.166 176.600 0.009 0.000 0.990 183 K CA 0.595 56.891 56.287 0.015 0.000 0.994 183 K CB 0.205 32.708 32.500 0.006 0.000 0.906 183 K HN 0.720 nan 8.250 nan 0.000 0.488 184 D N 0.527 120.919 120.400 -0.014 0.000 3.028 184 D HA -0.138 4.504 4.640 0.003 0.000 0.207 184 D C -0.435 175.834 176.300 -0.052 0.000 1.100 184 D CA 1.392 55.376 54.000 -0.027 0.000 0.995 184 D CB -0.298 40.499 40.800 -0.005 0.000 1.108 184 D HN 0.544 nan 8.370 nan 0.000 0.421 185 E N 0.264 120.423 120.200 -0.068 0.000 2.244 185 E HA 0.447 4.799 4.350 0.003 0.000 0.266 185 E C -2.265 174.033 176.600 -0.504 0.000 0.914 185 E CA -1.576 54.728 56.400 -0.160 0.000 0.794 185 E CB 1.980 31.710 29.700 0.051 0.000 1.210 185 E HN 0.026 nan 8.360 nan 0.000 0.414 186 P HA 0.147 nan 4.420 nan 0.000 0.279 186 P C -0.041 177.087 177.300 -0.286 0.000 1.239 186 P CA -0.249 62.429 63.100 -0.703 0.000 0.789 186 P CB 0.777 31.841 31.700 -1.061 0.000 0.933 187 N N 1.084 119.715 118.700 -0.115 0.000 2.171 187 N HA -0.030 4.712 4.740 0.003 0.000 0.212 187 N C 0.241 175.757 175.510 0.010 0.000 1.184 187 N CA -0.122 52.906 53.050 -0.036 0.000 0.888 187 N CB -0.730 37.771 38.487 0.023 0.000 1.038 187 N HN 0.280 nan 8.380 nan 0.000 0.517 188 D N 1.091 121.509 120.400 0.029 0.000 2.702 188 D HA -0.284 4.358 4.640 0.003 0.000 0.233 188 D C -0.325 176.010 176.300 0.059 0.000 1.164 188 D CA 0.634 54.661 54.000 0.046 0.000 0.638 188 D CB -1.680 39.121 40.800 0.002 0.000 1.041 188 D HN 0.501 nan 8.370 nan 0.000 0.422 189 H N -0.242 118.830 119.070 0.003 0.000 2.998 189 H HA 0.335 4.892 4.556 0.002 0.000 0.353 189 H C 1.660 176.995 175.328 0.011 0.000 1.099 189 H CA 2.046 58.097 56.048 0.005 0.000 1.393 189 H CB 0.253 30.021 29.762 0.010 0.000 1.343 189 H HN 0.519 nan 8.280 nan 0.000 0.609 190 G N 2.591 111.182 108.800 -0.348 0.000 2.583 190 G HA2 -0.384 3.578 3.960 0.003 0.000 0.292 190 G HA3 -0.384 3.578 3.960 0.003 0.000 0.292 190 G C 1.122 176.002 174.900 -0.033 0.000 1.203 190 G CA 1.533 46.582 45.100 -0.085 0.000 0.987 190 G HN 0.995 nan 8.290 nan 0.000 0.554 191 S N 0.800 116.515 115.700 0.026 0.000 2.603 191 S HA 0.454 4.926 4.470 0.003 0.000 0.229 191 S C 1.368 175.978 174.600 0.017 0.000 0.972 191 S CA 1.094 59.303 58.200 0.014 0.000 0.935 191 S CB -0.223 62.993 63.200 0.026 0.000 0.769 191 S HN 2.709 nan 8.310 nan 0.000 0.536 192 G N 0.119 108.939 108.800 0.033 0.000 2.627 192 G HA2 0.177 4.139 3.960 0.003 0.000 0.680 192 G HA3 0.177 4.139 3.960 0.003 0.000 0.680 192 G C -1.538 173.397 174.900 0.060 0.000 1.341 192 G CA -1.101 44.018 45.100 0.031 0.000 0.835 192 G HN 0.243 nan 8.290 nan 0.000 0.643 193 E N 0.819 121.057 120.200 0.064 0.000 2.283 193 E HA 0.416 4.768 4.350 0.003 0.000 0.258 193 E C -0.866 175.784 176.600 0.083 0.000 0.893 193 E CA -0.749 55.705 56.400 0.091 0.000 0.798 193 E CB 1.729 31.502 29.700 0.123 0.000 1.242 193 E HN 0.347 nan 8.360 nan 0.000 0.414 194 D N 1.141 121.567 120.400 0.044 0.000 2.431 194 D HA 0.128 4.770 4.640 0.003 0.000 0.213 194 D C -0.146 176.154 176.300 0.001 0.000 1.130 194 D CA 0.110 54.105 54.000 -0.007 0.000 0.834 194 D CB 0.374 41.126 40.800 -0.080 0.000 0.985 194 D HN 0.235 nan 8.370 nan 0.000 0.504 195 c N -0.105 118.508 118.600 0.021 0.000 2.423 195 c HA 0.750 5.322 4.570 0.003 0.000 0.378 195 c C 0.017 174.169 174.090 0.103 0.000 1.244 195 c CA -0.601 55.669 56.329 -0.098 0.000 1.978 195 c CB 2.018 44.380 42.510 -0.247 0.000 2.252 195 c HN -0.071 nan 8.230 nan 0.000 0.526 196 V N 1.220 121.144 119.914 0.017 0.000 2.709 196 V HA 0.666 4.788 4.120 0.003 0.000 0.308 196 V C -0.197 175.801 176.094 -0.160 0.000 1.062 196 V CA -0.319 61.945 62.300 -0.061 0.000 0.901 196 V CB 2.031 33.683 31.823 -0.284 0.000 1.003 196 V HN 1.038 nan 8.190 nan 0.000 0.425 197 T N 1.735 116.128 114.554 -0.268 0.000 2.863 197 T HA 0.752 5.104 4.350 0.003 0.000 0.285 197 T C -0.594 173.904 174.700 -0.337 0.000 1.009 197 T CA -0.515 61.355 62.100 -0.384 0.000 0.989 197 T CB 2.072 70.574 68.868 -0.610 0.000 1.004 197 T HN 0.628 nan 8.240 nan 0.000 0.455 198 I N 3.972 124.359 120.570 -0.304 0.000 2.342 198 I HA 0.559 4.731 4.170 0.003 0.000 0.291 198 I C 0.212 176.279 176.117 -0.083 0.000 1.010 198 I CA -0.587 60.615 61.300 -0.163 0.000 1.308 198 I CB 0.549 38.463 38.000 -0.143 0.000 1.400 198 I HN 0.784 nan 8.210 nan 0.000 0.488 199 V N 3.892 123.803 119.914 -0.005 0.000 6.149 199 V HA 0.491 4.613 4.120 0.003 0.000 0.279 199 V C -0.307 175.798 176.094 0.017 0.000 1.601 199 V CA -0.641 61.655 62.300 -0.008 0.000 0.658 199 V CB 0.149 31.967 31.823 -0.009 0.000 1.462 199 V HN 0.610 nan 8.190 nan 0.000 0.397 200 D N 1.707 122.117 120.400 0.018 0.000 2.493 200 D HA 0.098 4.740 4.640 0.003 0.000 0.240 200 D C 0.125 176.438 176.300 0.022 0.000 1.142 200 D CA 1.210 55.220 54.000 0.017 0.000 0.872 200 D CB 0.085 40.893 40.800 0.013 0.000 1.173 200 D HN 0.722 nan 8.370 nan 0.000 0.467 201 N N 1.154 119.864 118.700 0.016 0.000 2.753 201 N HA -0.210 4.532 4.740 0.003 0.000 0.251 201 N C 1.021 176.545 175.510 0.023 0.000 1.097 201 N CA 1.371 54.429 53.050 0.014 0.000 0.786 201 N CB -1.170 37.322 38.487 0.008 0.000 1.137 201 N HN 0.829 nan 8.380 nan 0.000 0.566 202 G N -1.969 106.855 108.800 0.040 0.000 2.162 202 G HA2 -0.329 3.633 3.960 0.003 0.000 0.260 202 G HA3 -0.329 3.633 3.960 0.003 0.000 0.260 202 G C 0.152 175.128 174.900 0.126 0.000 0.976 202 G CA 0.541 45.686 45.100 0.076 0.000 0.655 202 G HN 0.442 nan 8.290 nan 0.000 0.533 203 L N -0.998 120.278 121.223 0.088 0.000 2.475 203 L HA 0.598 4.940 4.340 0.003 0.000 0.253 203 L C 0.711 177.746 176.870 0.276 0.000 1.198 203 L CA -0.827 54.056 54.840 0.071 0.000 0.814 203 L CB 0.331 42.409 42.059 0.031 0.000 1.134 203 L HN 0.107 nan 8.230 nan 0.000 0.478 204 W N 0.518 121.741 121.300 -0.128 0.000 2.639 204 W HA 0.432 5.095 4.660 0.005 0.000 0.347 204 W C -0.272 176.297 176.519 0.083 0.000 1.067 204 W CA -1.010 56.237 57.345 -0.163 0.000 1.218 204 W CB 0.773 29.880 29.460 -0.589 0.000 1.393 204 W HN 0.297 nan 8.180 nan 0.000 0.557 205 N N 1.741 120.619 118.700 0.296 0.000 2.397 205 N HA 0.161 4.903 4.740 0.003 0.000 0.291 205 N C -1.381 174.281 175.510 0.253 0.000 1.065 205 N CA -0.446 52.769 53.050 0.274 0.000 0.884 205 N CB 1.161 39.704 38.487 0.093 0.000 1.551 205 N HN 0.331 nan 8.380 nan 0.000 0.487 206 D N 2.512 123.108 120.400 0.325 0.000 2.345 206 D HA 0.375 5.017 4.640 0.003 0.000 0.247 206 D C -0.196 176.184 176.300 0.133 0.000 1.108 206 D CA -0.039 54.117 54.000 0.258 0.000 0.894 206 D CB 1.202 42.160 40.800 0.264 0.000 1.203 206 D HN 0.453 nan 8.370 nan 0.000 0.430 207 I N -0.306 120.337 120.570 0.121 0.000 3.195 207 I HA 0.253 4.425 4.170 0.003 0.000 0.313 207 I C -0.687 175.525 176.117 0.160 0.000 1.237 207 I CA -0.717 60.644 61.300 0.102 0.000 0.963 207 I CB 2.245 40.246 38.000 0.002 0.000 1.278 207 I HN 0.434 nan 8.210 nan 0.000 0.460 208 S N 2.236 118.037 115.700 0.169 0.000 2.549 208 S HA 0.047 4.519 4.470 0.003 0.000 0.286 208 S C 1.138 175.884 174.600 0.243 0.000 1.314 208 S CA -0.142 58.159 58.200 0.167 0.000 1.062 208 S CB 0.217 63.507 63.200 0.149 0.000 0.865 208 S HN 0.741 nan 8.310 nan 0.000 0.498 209 c N 4.058 122.741 118.600 0.139 0.000 2.437 209 c HA 0.019 4.590 4.570 0.003 0.000 0.283 209 c C 2.428 176.617 174.090 0.166 0.000 1.424 209 c CA 0.143 56.516 56.329 0.074 0.000 1.782 209 c CB -1.388 41.107 42.510 -0.026 0.000 1.833 209 c HN 0.851 nan 8.230 nan 0.000 0.532 210 Q N 0.969 120.874 119.800 0.175 0.000 2.389 210 Q HA 0.275 4.617 4.340 0.003 0.000 0.204 210 Q C 1.152 177.278 176.000 0.211 0.000 0.944 210 Q CA 0.536 56.434 55.803 0.158 0.000 0.908 210 Q CB -0.333 28.469 28.738 0.106 0.000 1.002 210 Q HN 0.679 nan 8.270 nan 0.000 0.493 211 A N 0.066 123.066 122.820 0.301 0.000 2.406 211 A HA 0.405 4.727 4.320 0.003 0.000 0.243 211 A C -0.062 177.706 177.584 0.307 0.000 1.082 211 A CA -0.277 51.916 52.037 0.259 0.000 0.786 211 A CB 0.486 19.670 19.000 0.305 0.000 1.029 211 A HN 0.133 nan 8.150 nan 0.000 0.495 212 S N 1.402 117.095 115.700 -0.012 0.000 2.429 212 S HA 0.545 5.017 4.470 0.003 0.000 0.302 212 S C -0.494 173.804 174.600 -0.503 0.000 1.115 212 S CA -0.427 57.744 58.200 -0.049 0.000 1.095 212 S CB 0.112 63.283 63.200 -0.048 0.000 0.987 212 S HN 0.686 nan 8.310 nan 0.000 0.474 213 H N 0.539 119.585 119.070 -0.040 0.000 2.946 213 H HA 0.333 4.891 4.556 0.003 0.000 0.365 213 H C -0.199 175.098 175.328 -0.052 0.000 1.197 213 H CA -0.684 55.214 56.048 -0.250 0.000 1.131 213 H CB 1.295 30.564 29.762 -0.821 0.000 1.849 213 H HN 0.388 nan 8.280 nan 0.000 0.555 214 T N 1.379 115.967 114.554 0.057 0.000 2.934 214 T HA 0.200 4.552 4.350 0.003 0.000 0.306 214 T C 0.504 175.269 174.700 0.108 0.000 1.042 214 T CA -0.143 61.999 62.100 0.070 0.000 1.145 214 T CB 0.100 68.997 68.868 0.048 0.000 0.982 214 T HN 0.555 nan 8.240 nan 0.000 0.544 215 A N 3.731 126.605 122.820 0.091 0.000 2.302 215 A HA 0.554 4.876 4.320 0.003 0.000 0.295 215 A C -0.185 177.413 177.584 0.022 0.000 1.235 215 A CA -0.566 51.521 52.037 0.083 0.000 0.876 215 A CB 0.193 19.225 19.000 0.054 0.000 1.133 215 A HN 0.690 nan 8.150 nan 0.000 0.533 216 V N 3.005 122.936 119.914 0.028 0.000 2.483 216 V HA 0.319 4.441 4.120 0.003 0.000 0.297 216 V C -0.181 175.911 176.094 -0.003 0.000 1.027 216 V CA -0.619 61.680 62.300 -0.003 0.000 0.855 216 V CB 1.154 32.967 31.823 -0.016 0.000 0.995 216 V HN 1.023 nan 8.190 nan 0.000 0.424 217 c N 3.916 122.494 118.600 -0.037 0.000 2.399 217 c HA 0.805 5.377 4.570 0.003 0.000 0.348 217 c C 0.167 174.134 174.090 -0.205 0.000 1.183 217 c CA -0.708 55.522 56.329 -0.165 0.000 2.023 217 c CB 1.188 43.545 42.510 -0.255 0.000 2.361 217 c HN 1.023 nan 8.230 nan 0.000 0.521 218 E N 0.518 120.475 120.200 -0.406 0.000 2.277 218 E HA 0.777 5.129 4.350 0.003 0.000 0.266 218 E C -1.820 174.318 176.600 -0.770 0.000 0.901 218 E CA -0.407 55.737 56.400 -0.425 0.000 0.782 218 E CB 1.347 30.922 29.700 -0.209 0.000 1.228 218 E HN 0.513 nan 8.360 nan 0.000 0.424 219 F N 0.880 120.710 119.950 -0.200 0.000 2.588 219 F HA 0.457 4.985 4.527 0.003 0.000 0.314 219 F C -2.155 173.604 175.800 -0.070 0.000 1.069 219 F CA -2.411 55.557 58.000 -0.054 0.000 0.931 219 F CB 1.905 40.965 39.000 0.099 0.000 1.260 219 F HN 0.343 nan 8.300 nan 0.000 0.465 220 P HA 0.083 nan 4.420 nan 0.000 0.267 220 P C -0.572 176.755 177.300 0.045 0.000 1.201 220 P CA -0.044 63.082 63.100 0.044 0.000 0.775 220 P CB 0.640 32.370 31.700 0.049 0.000 0.854 221 A N 0.000 122.822 122.820 0.003 0.000 2.254 221 A HA 0.000 4.322 4.320 0.003 0.000 0.244 221 A CA 0.000 52.038 52.037 0.003 0.000 0.836 221 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486