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 2d60_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.304 175.328 -0.040 0.000 0.993 2 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 2 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 3 L N 2.770 124.012 121.223 0.032 0.000 2.334 3 L HA 0.300 4.664 4.340 0.040 0.000 0.277 3 L C 1.328 178.197 176.870 -0.002 0.000 1.075 3 L CA -0.251 54.584 54.840 -0.007 0.000 0.804 3 L CB 1.468 43.490 42.059 -0.061 0.000 1.174 3 L HN 0.733 nan 8.230 nan 0.000 0.438 4 T N -0.087 114.462 114.554 -0.008 0.000 2.926 4 T HA 0.189 4.562 4.350 0.040 0.000 0.307 4 T C -1.741 172.942 174.700 -0.028 0.000 1.059 4 T CA -1.300 60.792 62.100 -0.014 0.000 1.122 4 T CB 0.826 69.686 68.868 -0.013 0.000 0.972 4 T HN 0.424 nan 8.240 nan 0.000 0.545 5 P HA -0.256 nan 4.420 nan 0.000 0.219 5 P C 1.602 178.882 177.300 -0.034 0.000 1.158 5 P CA 1.684 64.766 63.100 -0.030 0.000 0.895 5 P CB 0.021 31.707 31.700 -0.024 0.000 0.792 6 E N -0.328 119.854 120.200 -0.029 0.000 2.285 6 E HA -0.143 4.231 4.350 0.040 0.000 0.194 6 E C 1.653 178.230 176.600 -0.038 0.000 0.997 6 E CA 0.964 57.347 56.400 -0.028 0.000 0.845 6 E CB -0.728 28.959 29.700 -0.022 0.000 0.782 6 E HN 0.420 nan 8.360 nan 0.000 0.491 7 E N 1.412 121.583 120.200 -0.047 0.000 2.112 7 E HA -0.049 4.325 4.350 0.040 0.000 0.190 7 E C 1.987 178.527 176.600 -0.101 0.000 0.979 7 E CA 0.520 56.879 56.400 -0.070 0.000 0.814 7 E CB 0.031 29.692 29.700 -0.065 0.000 0.762 7 E HN 0.192 nan 8.360 nan 0.000 0.460 8 K N 0.710 121.057 120.400 -0.088 0.000 2.063 8 K HA -0.145 4.199 4.320 0.040 0.000 0.208 8 K C 2.409 178.959 176.600 -0.085 0.000 1.048 8 K CA 1.704 57.930 56.287 -0.102 0.000 0.928 8 K CB -0.124 32.328 32.500 -0.080 0.000 0.713 8 K HN 0.053 nan 8.250 nan 0.000 0.442 9 S N -0.115 115.552 115.700 -0.055 0.000 2.501 9 S HA 0.094 4.588 4.470 0.040 0.000 0.220 9 S C 2.051 176.642 174.600 -0.014 0.000 0.997 9 S CA 0.475 58.656 58.200 -0.031 0.000 0.919 9 S CB 0.267 63.455 63.200 -0.020 0.000 0.778 9 S HN 0.256 nan 8.310 nan 0.000 0.523 10 A N 1.598 124.402 122.820 -0.025 0.000 1.898 10 A HA 0.138 4.482 4.320 0.040 0.000 0.216 10 A C 2.319 179.929 177.584 0.043 0.000 1.181 10 A CA 1.473 53.514 52.037 0.008 0.000 0.620 10 A CB -1.059 17.937 19.000 -0.006 0.000 0.819 10 A HN 0.433 nan 8.150 nan 0.000 0.442 11 V N -0.412 119.444 119.914 -0.096 0.000 2.261 11 V HA -0.242 3.902 4.120 0.040 0.000 0.246 11 V C 2.769 178.898 176.094 0.060 0.000 1.047 11 V CA 2.570 64.732 62.300 -0.230 0.000 1.015 11 V CB -1.244 30.293 31.823 -0.477 0.000 0.642 11 V HN 0.584 nan 8.190 nan 0.000 0.446 12 T N 0.197 114.761 114.554 0.015 0.000 2.684 12 T HA -0.197 4.177 4.350 0.040 0.000 0.267 12 T C 2.026 176.812 174.700 0.144 0.000 1.036 12 T CA 1.782 63.929 62.100 0.079 0.000 1.148 12 T CB -0.454 68.423 68.868 0.015 0.000 0.863 12 T HN 0.577 nan 8.240 nan 0.000 0.436 13 A N 0.936 123.816 122.820 0.099 0.000 1.877 13 A HA -0.021 4.323 4.320 0.040 0.000 0.216 13 A C 2.248 179.888 177.584 0.093 0.000 1.186 13 A CA 1.395 53.481 52.037 0.081 0.000 0.620 13 A CB -0.834 18.195 19.000 0.049 0.000 0.822 13 A HN 0.424 nan 8.150 nan 0.000 0.443 14 L N -1.392 119.917 121.223 0.143 0.000 2.056 14 L HA -0.103 4.261 4.340 0.040 0.000 0.207 14 L C 2.291 179.217 176.870 0.094 0.000 1.078 14 L CA 1.680 56.551 54.840 0.051 0.000 0.749 14 L CB -0.481 41.672 42.059 0.157 0.000 0.901 14 L HN 0.676 nan 8.230 nan 0.000 0.433 15 W N 0.305 121.674 121.300 0.115 0.000 2.374 15 W HA -0.129 4.543 4.660 0.021 0.000 0.288 15 W C 1.971 178.544 176.519 0.090 0.000 1.218 15 W CA 1.188 58.618 57.345 0.142 0.000 1.245 15 W CB -0.329 29.248 29.460 0.195 0.000 1.126 15 W HN 0.400 nan 8.180 nan 0.000 0.545 16 G N 0.830 109.733 108.800 0.171 0.000 2.499 16 G HA2 -0.302 3.682 3.960 0.040 0.000 0.221 16 G HA3 -0.302 3.682 3.960 0.040 0.000 0.221 16 G C 1.350 176.260 174.900 0.017 0.000 1.109 16 G CA 0.898 46.048 45.100 0.083 0.000 0.749 16 G HN 0.322 nan 8.290 nan 0.000 0.568 17 K N -0.374 120.025 120.400 -0.001 0.000 2.358 17 K HA 0.297 4.641 4.320 0.040 0.000 0.197 17 K C -0.083 176.573 176.600 0.094 0.000 1.025 17 K CA -0.308 56.017 56.287 0.064 0.000 1.104 17 K CB 1.345 33.926 32.500 0.136 0.000 0.855 17 K HN 0.094 nan 8.250 nan 0.000 0.531 18 V N 3.173 122.998 119.914 -0.147 0.000 2.455 18 V HA 0.014 4.158 4.120 0.040 0.000 0.273 18 V C 0.124 176.033 176.094 -0.309 0.000 1.045 18 V CA -0.833 61.292 62.300 -0.292 0.000 0.976 18 V CB 0.780 32.065 31.823 -0.897 0.000 0.993 18 V HN 0.313 nan 8.190 nan 0.000 0.475 19 N N 4.932 123.498 118.700 -0.224 0.000 2.399 19 N HA 0.056 4.820 4.740 0.040 0.000 0.259 19 N C 0.833 176.207 175.510 -0.227 0.000 1.160 19 N CA 0.114 53.049 53.050 -0.191 0.000 0.946 19 N CB 1.721 40.111 38.487 -0.161 0.000 1.156 19 N HN 0.409 nan 8.380 nan 0.000 0.489 20 V N 3.533 123.340 119.914 -0.179 0.000 2.427 20 V HA -0.193 3.951 4.120 0.040 0.000 0.248 20 V C 1.529 177.586 176.094 -0.061 0.000 1.051 20 V CA 1.455 63.685 62.300 -0.116 0.000 1.048 20 V CB -0.325 31.513 31.823 0.025 0.000 0.666 20 V HN 0.594 nan 8.190 nan 0.000 0.456 21 D N -0.143 120.225 120.400 -0.054 0.000 2.092 21 D HA -0.203 4.460 4.640 0.040 0.000 0.193 21 D C 2.175 178.431 176.300 -0.072 0.000 0.994 21 D CA 1.712 55.686 54.000 -0.042 0.000 0.828 21 D CB -0.240 40.539 40.800 -0.035 0.000 0.963 21 D HN 0.600 nan 8.370 nan 0.000 0.450 22 E N 0.738 120.870 120.200 -0.114 0.000 2.028 22 E HA -0.135 4.238 4.350 0.040 0.000 0.191 22 E C 2.165 178.662 176.600 -0.172 0.000 0.988 22 E CA 0.928 57.240 56.400 -0.146 0.000 0.799 22 E CB 0.032 29.618 29.700 -0.191 0.000 0.755 22 E HN 0.017 nan 8.360 nan 0.000 0.447 23 V N 1.210 120.994 119.914 -0.217 0.000 2.343 23 V HA -0.214 3.930 4.120 0.040 0.000 0.247 23 V C 2.528 178.546 176.094 -0.126 0.000 1.051 23 V CA 1.961 64.133 62.300 -0.214 0.000 1.036 23 V CB -1.102 30.564 31.823 -0.262 0.000 0.654 23 V HN 0.523 nan 8.190 nan 0.000 0.451 24 G N 0.176 108.925 108.800 -0.084 0.000 2.459 24 G HA2 -0.202 3.782 3.960 0.040 0.000 0.217 24 G HA3 -0.202 3.782 3.960 0.040 0.000 0.217 24 G C 1.675 176.545 174.900 -0.050 0.000 1.183 24 G CA 1.025 46.097 45.100 -0.047 0.000 0.776 24 G HN 0.586 nan 8.290 nan 0.000 0.552 25 G N 0.645 109.416 108.800 -0.049 0.000 2.469 25 G HA2 -0.251 3.733 3.960 0.040 0.000 0.219 25 G HA3 -0.251 3.733 3.960 0.040 0.000 0.219 25 G C 1.639 176.506 174.900 -0.055 0.000 1.150 25 G CA 1.529 46.603 45.100 -0.042 0.000 0.763 25 G HN 0.538 nan 8.290 nan 0.000 0.561 26 E N 0.718 120.872 120.200 -0.076 0.000 2.072 26 E HA 0.090 4.464 4.350 0.040 0.000 0.191 26 E C 2.659 179.217 176.600 -0.069 0.000 0.985 26 E CA 1.485 57.839 56.400 -0.076 0.000 0.801 26 E CB -0.478 29.162 29.700 -0.101 0.000 0.750 26 E HN 0.303 nan 8.360 nan 0.000 0.452 27 A N 0.332 123.108 122.820 -0.073 0.000 1.897 27 A HA -0.047 4.297 4.320 0.040 0.000 0.215 27 A C 2.170 179.724 177.584 -0.050 0.000 1.181 27 A CA 1.228 53.227 52.037 -0.064 0.000 0.620 27 A CB -0.735 18.218 19.000 -0.079 0.000 0.821 27 A HN 0.381 nan 8.150 nan 0.000 0.443 28 L N 0.196 121.388 121.223 -0.051 0.000 2.083 28 L HA -0.019 4.345 4.340 0.040 0.000 0.209 28 L C 2.337 179.157 176.870 -0.083 0.000 1.083 28 L CA 2.223 57.029 54.840 -0.057 0.000 0.752 28 L CB -0.870 41.156 42.059 -0.054 0.000 0.899 28 L HN 0.298 nan 8.230 nan 0.000 0.433 29 G N -0.930 107.827 108.800 -0.071 0.000 2.421 29 G HA2 -0.240 3.744 3.960 0.040 0.000 0.216 29 G HA3 -0.240 3.744 3.960 0.040 0.000 0.216 29 G C 1.749 176.603 174.900 -0.077 0.000 1.171 29 G CA 0.678 45.736 45.100 -0.070 0.000 0.775 29 G HN 0.360 nan 8.290 nan 0.000 0.543 30 R N -0.553 119.903 120.500 -0.074 0.000 2.091 30 R HA -0.032 4.332 4.340 0.040 0.000 0.238 30 R C 2.511 178.751 176.300 -0.101 0.000 1.136 30 R CA 1.151 57.196 56.100 -0.092 0.000 0.959 30 R CB -0.551 29.699 30.300 -0.083 0.000 0.856 30 R HN 0.371 nan 8.270 nan 0.000 0.437 31 L N 0.784 121.982 121.223 -0.041 0.000 2.013 31 L HA -0.202 4.162 4.340 0.040 0.000 0.212 31 L C 1.827 178.668 176.870 -0.047 0.000 1.073 31 L CA 1.772 56.629 54.840 0.030 0.000 0.753 31 L CB -0.304 41.790 42.059 0.057 0.000 0.890 31 L HN 0.083 nan 8.230 nan 0.000 0.432 32 L N -1.774 119.405 121.223 -0.074 0.000 2.313 32 L HA -0.036 4.327 4.340 0.040 0.000 0.214 32 L C 2.151 178.958 176.870 -0.106 0.000 1.119 32 L CA 0.871 55.665 54.840 -0.076 0.000 0.809 32 L CB -0.435 41.575 42.059 -0.082 0.000 0.933 32 L HN 0.091 nan 8.230 nan 0.000 0.449 33 V N -2.038 117.799 119.914 -0.129 0.000 2.426 33 V HA -0.112 4.032 4.120 0.040 0.000 0.242 33 V C 2.191 178.149 176.094 -0.227 0.000 1.036 33 V CA 1.052 63.268 62.300 -0.141 0.000 1.044 33 V CB 0.023 31.774 31.823 -0.120 0.000 0.688 33 V HN 0.145 nan 8.190 nan 0.000 0.462 34 V N -1.242 118.461 119.914 -0.352 0.000 2.548 34 V HA -0.090 4.054 4.120 0.040 0.000 0.249 34 V C 0.618 176.174 176.094 -0.896 0.000 1.055 34 V CA 1.289 63.216 62.300 -0.621 0.000 1.065 34 V CB -0.544 30.805 31.823 -0.790 0.000 0.681 34 V HN 0.634 nan 8.190 nan 0.000 0.462 35 Y N -0.199 119.831 120.300 -0.450 0.000 2.584 35 Y HA 0.389 4.942 4.550 0.005 0.000 0.358 35 Y C -1.862 173.451 175.900 -0.978 0.000 1.028 35 Y CA -2.901 54.547 58.100 -1.088 0.000 1.148 35 Y CB 0.506 38.293 38.460 -1.122 0.000 1.126 35 Y HN 0.126 nan 8.280 nan 0.000 0.658 36 P HA -0.153 nan 4.420 nan 0.000 0.225 36 P C 1.176 178.491 177.300 0.026 0.000 1.148 36 P CA 1.252 64.284 63.100 -0.112 0.000 0.779 36 P CB -0.061 31.645 31.700 0.009 0.000 0.780 37 W N 1.097 122.450 121.300 0.088 0.000 2.421 37 W HA -0.117 4.595 4.660 0.087 0.000 0.270 37 W C 1.628 178.177 176.519 0.050 0.000 1.233 37 W CA 1.541 58.911 57.345 0.042 0.000 1.226 37 W CB -2.512 26.968 29.460 0.034 0.000 1.121 37 W HN -0.059 nan 8.180 nan 0.000 0.579 38 T N -1.213 113.277 114.554 -0.106 0.000 2.977 38 T HA -0.225 4.149 4.350 0.040 0.000 0.271 38 T C 1.479 176.350 174.700 0.284 0.000 1.105 38 T CA 1.571 63.759 62.100 0.146 0.000 1.116 38 T CB -0.660 68.276 68.868 0.114 0.000 0.878 38 T HN 0.496 nan 8.240 nan 0.000 0.509 39 Q N 1.150 121.048 119.800 0.164 0.000 2.443 39 Q HA -0.117 4.247 4.340 0.040 0.000 0.213 39 Q C 2.462 178.495 176.000 0.056 0.000 0.982 39 Q CA 1.159 57.079 55.803 0.195 0.000 0.894 39 Q CB -0.414 28.386 28.738 0.104 0.000 0.947 39 Q HN 0.789 nan 8.270 nan 0.000 0.480 40 R N -0.104 120.309 120.500 -0.145 0.000 2.193 40 R HA -0.126 4.238 4.340 0.040 0.000 0.229 40 R C 1.015 176.984 176.300 -0.552 0.000 1.110 40 R CA 1.344 57.217 56.100 -0.379 0.000 0.988 40 R CB -0.365 29.612 30.300 -0.539 0.000 0.871 40 R HN 0.225 nan 8.270 nan 0.000 0.458 41 F N -0.325 119.459 119.950 -0.276 0.000 2.776 41 F HA 0.247 4.791 4.527 0.029 0.000 0.300 41 F C 0.325 175.492 175.800 -1.054 0.000 1.116 41 F CA -0.069 57.520 58.000 -0.685 0.000 1.375 41 F CB 0.456 38.896 39.000 -0.934 0.000 1.109 41 F HN -0.104 nan 8.300 nan 0.000 0.585 42 F N -0.459 119.391 119.950 -0.166 0.000 2.841 42 F HA 0.238 4.815 4.527 0.082 0.000 0.358 42 F C 1.302 177.003 175.800 -0.165 0.000 1.261 42 F CA -0.643 57.082 58.000 -0.458 0.000 1.233 42 F CB -0.244 38.309 39.000 -0.746 0.000 1.008 42 F HN -0.130 nan 8.300 nan 0.000 0.507 43 E N 0.303 120.503 120.200 0.000 0.000 2.171 43 E HA -0.209 4.165 4.350 0.040 0.000 0.197 43 E C 1.981 178.663 176.600 0.137 0.000 0.997 43 E CA 1.805 58.238 56.400 0.056 0.000 0.810 43 E CB -0.155 29.550 29.700 0.008 0.000 0.738 43 E HN 0.453 nan 8.360 nan 0.000 0.467 44 S N -0.657 115.169 115.700 0.211 0.000 2.631 44 S HA 0.104 4.597 4.470 0.040 0.000 0.217 44 S C 1.353 176.177 174.600 0.374 0.000 0.958 44 S CA -0.332 58.019 58.200 0.253 0.000 0.920 44 S CB -0.488 62.846 63.200 0.224 0.000 0.776 44 S HN 0.159 nan 8.310 nan 0.000 0.517 45 F N 2.257 122.264 119.950 0.094 0.000 2.797 45 F HA 0.329 4.880 4.527 0.039 0.000 0.302 45 F C 1.834 177.665 175.800 0.051 0.000 1.130 45 F CA 0.209 58.260 58.000 0.085 0.000 1.387 45 F CB 0.159 39.233 39.000 0.122 0.000 1.107 45 F HN 0.586 nan 8.300 nan 0.000 0.577 46 G N 0.467 109.385 108.800 0.197 0.000 2.508 46 G HA2 -0.271 3.713 3.960 0.040 0.000 0.220 46 G HA3 -0.271 3.713 3.960 0.040 0.000 0.220 46 G C -1.098 173.864 174.900 0.104 0.000 1.287 46 G CA -0.507 44.656 45.100 0.105 0.000 0.916 46 G HN 0.108 nan 8.290 nan 0.000 0.574 47 D N 0.871 121.311 120.400 0.067 0.000 2.371 47 D HA 0.471 5.135 4.640 0.040 0.000 0.256 47 D C 1.127 177.462 176.300 0.059 0.000 1.193 47 D CA 0.169 54.200 54.000 0.052 0.000 0.881 47 D CB 0.309 41.128 40.800 0.031 0.000 1.143 47 D HN 0.494 nan 8.370 nan 0.000 0.473 48 L N 2.859 124.116 121.223 0.056 0.000 3.366 48 L HA 0.084 4.448 4.340 0.040 0.000 0.304 48 L C 1.621 178.508 176.870 0.029 0.000 1.292 48 L CA -0.167 54.701 54.840 0.047 0.000 1.012 48 L CB 0.313 42.411 42.059 0.065 0.000 1.414 48 L HN 0.324 nan 8.230 nan 0.000 0.603 49 S N -1.539 114.176 115.700 0.024 0.000 2.461 49 S HA 0.031 4.524 4.470 0.040 0.000 0.228 49 S C 0.967 175.572 174.600 0.008 0.000 1.005 49 S CA 0.605 58.815 58.200 0.018 0.000 0.942 49 S CB -0.235 62.975 63.200 0.017 0.000 0.776 49 S HN 0.461 nan 8.310 nan 0.000 0.514 50 T N -3.075 111.481 114.554 0.003 0.000 2.896 50 T HA 0.577 4.951 4.350 0.040 0.000 0.297 50 T C -2.763 171.929 174.700 -0.014 0.000 1.108 50 T CA -1.774 60.323 62.100 -0.006 0.000 1.004 50 T CB 1.476 70.341 68.868 -0.006 0.000 1.159 50 T HN -0.258 nan 8.240 nan 0.000 0.499 51 P HA -0.113 nan 4.420 nan 0.000 0.216 51 P C 0.964 178.247 177.300 -0.027 0.000 1.157 51 P CA 1.248 64.328 63.100 -0.034 0.000 0.880 51 P CB -0.001 31.675 31.700 -0.040 0.000 0.791 52 D N -1.335 119.053 120.400 -0.021 0.000 2.144 52 D HA -0.082 4.582 4.640 0.040 0.000 0.200 52 D C 1.976 178.268 176.300 -0.013 0.000 0.978 52 D CA 1.415 55.405 54.000 -0.018 0.000 0.833 52 D CB -0.658 40.133 40.800 -0.015 0.000 0.961 52 D HN 0.063 nan 8.370 nan 0.000 0.470 53 A N 0.400 123.215 122.820 -0.008 0.000 1.873 53 A HA -0.105 4.239 4.320 0.040 0.000 0.215 53 A C 2.517 180.102 177.584 0.001 0.000 1.186 53 A CA 1.025 53.061 52.037 -0.001 0.000 0.616 53 A CB -0.726 18.278 19.000 0.006 0.000 0.823 53 A HN 0.123 nan 8.150 nan 0.000 0.442 54 V N 0.143 120.055 119.914 -0.003 0.000 2.255 54 V HA -0.307 3.837 4.120 0.040 0.000 0.247 54 V C 2.715 178.801 176.094 -0.013 0.000 1.051 54 V CA 2.173 64.470 62.300 -0.005 0.000 1.018 54 V CB -0.657 31.153 31.823 -0.021 0.000 0.641 54 V HN 0.506 nan 8.190 nan 0.000 0.445 55 M N 0.335 119.922 119.600 -0.023 0.000 2.175 55 M HA -0.021 4.482 4.480 0.040 0.000 0.264 55 M C 2.177 178.464 176.300 -0.023 0.000 1.063 55 M CA 1.957 57.240 55.300 -0.028 0.000 1.119 55 M CB -1.684 30.897 32.600 -0.032 0.000 1.377 55 M HN 0.442 nan 8.290 nan 0.000 0.415 56 G N 0.142 108.931 108.800 -0.018 0.000 2.880 56 G HA2 -0.100 3.884 3.960 0.040 0.000 0.209 56 G HA3 -0.100 3.884 3.960 0.040 0.000 0.209 56 G C 0.683 175.574 174.900 -0.015 0.000 1.157 56 G CA -0.244 44.846 45.100 -0.017 0.000 0.779 56 G HN 0.422 nan 8.290 nan 0.000 0.539 57 N N 1.621 120.316 118.700 -0.008 0.000 2.414 57 N HA 0.026 4.790 4.740 0.040 0.000 0.268 57 N C -1.039 174.456 175.510 -0.025 0.000 1.286 57 N CA -1.174 51.872 53.050 -0.006 0.000 0.896 57 N CB 1.829 40.330 38.487 0.023 0.000 1.093 57 N HN 0.011 nan 8.380 nan 0.000 0.480 58 P HA -0.121 nan 4.420 nan 0.000 0.218 58 P C 0.662 177.903 177.300 -0.097 0.000 1.149 58 P CA 1.437 64.502 63.100 -0.057 0.000 0.817 58 P CB 0.392 32.059 31.700 -0.056 0.000 0.785 59 K N -0.416 119.877 120.400 -0.178 0.000 2.103 59 K HA -0.024 4.320 4.320 0.040 0.000 0.204 59 K C 2.113 178.562 176.600 -0.253 0.000 1.052 59 K CA 0.834 56.878 56.287 -0.405 0.000 0.945 59 K CB -0.611 31.379 32.500 -0.850 0.000 0.722 59 K HN -0.036 nan 8.250 nan 0.000 0.443 60 V N 1.863 121.773 119.914 -0.007 0.000 2.295 60 V HA -0.275 3.869 4.120 0.040 0.000 0.246 60 V C 2.021 178.164 176.094 0.082 0.000 1.049 60 V CA 1.762 64.149 62.300 0.145 0.000 1.024 60 V CB -0.358 31.509 31.823 0.073 0.000 0.648 60 V HN 0.268 nan 8.190 nan 0.000 0.447 61 K N 0.123 120.534 120.400 0.018 0.000 2.057 61 K HA -0.124 4.219 4.320 0.040 0.000 0.207 61 K C 2.302 178.915 176.600 0.022 0.000 1.049 61 K CA 1.492 57.782 56.287 0.004 0.000 0.931 61 K CB -0.444 32.045 32.500 -0.018 0.000 0.714 61 K HN 0.480 nan 8.250 nan 0.000 0.440 62 A N 0.665 123.498 122.820 0.022 0.000 1.877 62 A HA -0.223 4.121 4.320 0.040 0.000 0.216 62 A C 1.985 179.640 177.584 0.118 0.000 1.186 62 A CA 1.849 53.910 52.037 0.040 0.000 0.620 62 A CB -0.737 18.261 19.000 -0.003 0.000 0.822 62 A HN 0.355 nan 8.150 nan 0.000 0.443 63 H N -0.431 118.686 119.070 0.079 0.000 2.395 63 H HA 0.042 4.597 4.556 -0.002 0.000 0.299 63 H C 2.177 177.591 175.328 0.143 0.000 1.070 63 H CA 1.519 57.680 56.048 0.187 0.000 1.356 63 H CB -0.589 29.423 29.762 0.416 0.000 1.401 63 H HN 0.345 nan 8.280 nan 0.000 0.524 64 G N 0.733 109.575 108.800 0.070 0.000 2.440 64 G HA2 -0.302 3.682 3.960 0.040 0.000 0.218 64 G HA3 -0.302 3.682 3.960 0.040 0.000 0.218 64 G C 1.553 176.440 174.900 -0.022 0.000 1.154 64 G CA 1.010 46.101 45.100 -0.015 0.000 0.767 64 G HN 0.440 nan 8.290 nan 0.000 0.552 65 K N 0.372 120.774 120.400 0.004 0.000 2.063 65 K HA -0.050 4.294 4.320 0.040 0.000 0.208 65 K C 2.470 179.089 176.600 0.032 0.000 1.048 65 K CA 1.096 57.394 56.287 0.019 0.000 0.928 65 K CB -0.156 32.358 32.500 0.022 0.000 0.713 65 K HN 0.176 nan 8.250 nan 0.000 0.442 66 K N 0.892 121.296 120.400 0.008 0.000 2.025 66 K HA -0.083 4.261 4.320 0.040 0.000 0.207 66 K C 2.246 178.852 176.600 0.009 0.000 1.049 66 K CA 1.126 57.425 56.287 0.020 0.000 0.933 66 K CB -0.212 32.306 32.500 0.030 0.000 0.714 66 K HN -0.046 nan 8.250 nan 0.000 0.438 67 V N 2.246 122.098 119.914 -0.104 0.000 2.252 67 V HA -0.275 3.869 4.120 0.040 0.000 0.249 67 V C 2.371 178.526 176.094 0.103 0.000 1.056 67 V CA 1.620 63.902 62.300 -0.031 0.000 1.022 67 V CB -0.367 31.385 31.823 -0.117 0.000 0.641 67 V HN 0.365 nan 8.190 nan 0.000 0.445 68 L N 0.109 121.393 121.223 0.101 0.000 2.217 68 L HA -0.053 4.311 4.340 0.040 0.000 0.211 68 L C 2.447 179.519 176.870 0.337 0.000 1.107 68 L CA 1.595 56.570 54.840 0.225 0.000 0.783 68 L CB -1.051 41.110 42.059 0.169 0.000 0.919 68 L HN 0.514 nan 8.230 nan 0.000 0.442 69 G N -0.525 108.410 108.800 0.224 0.000 2.421 69 G HA2 -0.281 3.703 3.960 0.040 0.000 0.216 69 G HA3 -0.281 3.703 3.960 0.040 0.000 0.216 69 G C 1.710 176.752 174.900 0.237 0.000 1.171 69 G CA 0.789 46.022 45.100 0.222 0.000 0.775 69 G HN 0.496 nan 8.290 nan 0.000 0.543 70 A N 0.329 123.287 122.820 0.231 0.000 1.902 70 A HA 0.065 4.408 4.320 0.040 0.000 0.217 70 A C 2.174 179.985 177.584 0.378 0.000 1.181 70 A CA 1.537 53.732 52.037 0.265 0.000 0.623 70 A CB -0.588 18.580 19.000 0.280 0.000 0.818 70 A HN 0.386 nan 8.150 nan 0.000 0.443 71 F N 0.761 120.843 119.950 0.220 0.000 2.091 71 F HA -0.203 4.365 4.527 0.069 0.000 0.299 71 F C 2.756 178.608 175.800 0.085 0.000 1.103 71 F CA 1.935 60.034 58.000 0.165 0.000 1.228 71 F CB -0.362 38.681 39.000 0.071 0.000 0.984 71 F HN 0.240 nan 8.300 nan 0.000 0.477 72 S N 0.017 115.904 115.700 0.312 0.000 2.353 72 S HA -0.229 4.265 4.470 0.040 0.000 0.222 72 S C 1.814 176.416 174.600 0.003 0.000 1.035 72 S CA 1.815 60.139 58.200 0.206 0.000 1.025 72 S CB -0.630 62.908 63.200 0.564 0.000 0.902 72 S HN 0.478 nan 8.310 nan 0.000 0.440 73 D N 0.722 121.161 120.400 0.065 0.000 2.133 73 D HA -0.087 4.577 4.640 0.040 0.000 0.195 73 D C 2.043 178.297 176.300 -0.077 0.000 0.997 73 D CA 1.379 55.382 54.000 0.004 0.000 0.840 73 D CB -1.084 39.728 40.800 0.020 0.000 0.947 73 D HN 0.549 nan 8.370 nan 0.000 0.452 74 G N 0.648 109.378 108.800 -0.117 0.000 2.432 74 G HA2 -0.190 3.793 3.960 0.040 0.000 0.219 74 G HA3 -0.190 3.793 3.960 0.040 0.000 0.219 74 G C 1.671 176.433 174.900 -0.230 0.000 1.135 74 G CA 0.170 45.162 45.100 -0.179 0.000 0.767 74 G HN 0.289 nan 8.290 nan 0.000 0.550 75 L N 0.524 121.524 121.223 -0.372 0.000 2.456 75 L HA 0.026 4.390 4.340 0.040 0.000 0.224 75 L C 2.925 179.599 176.870 -0.326 0.000 1.148 75 L CA 0.588 55.172 54.840 -0.426 0.000 0.825 75 L CB -0.197 41.499 42.059 -0.605 0.000 0.937 75 L HN 0.309 nan 8.230 nan 0.000 0.450 76 A N -1.787 120.819 122.820 -0.357 0.000 2.251 76 A HA -0.009 4.335 4.320 0.040 0.000 0.209 76 A C 0.781 177.930 177.584 -0.725 0.000 1.187 76 A CA 0.333 52.065 52.037 -0.508 0.000 0.823 76 A CB -0.286 18.371 19.000 -0.572 0.000 0.846 76 A HN 0.441 nan 8.150 nan 0.000 0.486 77 H N -0.735 118.236 119.070 -0.164 0.000 2.901 77 H HA 0.237 4.816 4.556 0.038 0.000 0.227 77 H C 0.609 175.854 175.328 -0.138 0.000 1.390 77 H CA -0.335 55.624 56.048 -0.148 0.000 1.120 77 H CB -0.115 29.540 29.762 -0.180 0.000 2.131 77 H HN 0.288 nan 8.280 nan 0.000 0.549 78 L N -0.171 121.000 121.223 -0.087 0.000 2.265 78 L HA -0.124 4.240 4.340 0.040 0.000 0.215 78 L C 1.449 178.285 176.870 -0.056 0.000 1.117 78 L CA 1.118 55.901 54.840 -0.096 0.000 0.782 78 L CB 0.093 42.070 42.059 -0.135 0.000 0.914 78 L HN 0.156 nan 8.230 nan 0.000 0.441 79 D N -0.562 119.818 120.400 -0.033 0.000 2.347 79 D HA -0.060 4.604 4.640 0.040 0.000 0.213 79 D C 0.573 176.864 176.300 -0.016 0.000 0.985 79 D CA 0.700 54.689 54.000 -0.017 0.000 0.879 79 D CB 0.033 40.827 40.800 -0.010 0.000 0.919 79 D HN 0.234 nan 8.370 nan 0.000 0.526 80 N N 0.296 118.987 118.700 -0.015 0.000 2.711 80 N HA 0.128 4.891 4.740 0.040 0.000 0.263 80 N C 0.728 176.211 175.510 -0.045 0.000 1.667 80 N CA -0.044 52.983 53.050 -0.037 0.000 0.785 80 N CB 0.240 38.696 38.487 -0.052 0.000 1.231 80 N HN -0.177 nan 8.380 nan 0.000 0.503 81 L N 0.255 121.470 121.223 -0.013 0.000 2.131 81 L HA -0.078 4.286 4.340 0.040 0.000 0.210 81 L C 2.107 179.036 176.870 0.099 0.000 1.092 81 L CA 1.057 55.943 54.840 0.078 0.000 0.759 81 L CB -0.121 41.990 42.059 0.087 0.000 0.903 81 L HN 0.398 nan 8.230 nan 0.000 0.435 82 K N 0.122 120.515 120.400 -0.011 0.000 1.985 82 K HA -0.114 4.230 4.320 0.040 0.000 0.210 82 K C 2.161 178.756 176.600 -0.008 0.000 1.047 82 K CA 1.465 57.727 56.287 -0.042 0.000 0.932 82 K CB -0.650 31.720 32.500 -0.216 0.000 0.716 82 K HN 0.330 nan 8.250 nan 0.000 0.439 83 G N 0.120 108.886 108.800 -0.055 0.000 2.440 83 G HA2 -0.268 3.716 3.960 0.040 0.000 0.218 83 G HA3 -0.268 3.716 3.960 0.040 0.000 0.218 83 G C 1.450 176.269 174.900 -0.134 0.000 1.154 83 G CA 1.582 46.638 45.100 -0.074 0.000 0.767 83 G HN 0.274 nan 8.290 nan 0.000 0.552 84 T N 0.450 114.872 114.554 -0.221 0.000 2.788 84 T HA -0.040 4.334 4.350 0.040 0.000 0.268 84 T C 1.630 176.048 174.700 -0.470 0.000 1.044 84 T CA 0.866 62.706 62.100 -0.433 0.000 1.139 84 T CB -0.251 68.253 68.868 -0.607 0.000 0.867 84 T HN 0.305 nan 8.240 nan 0.000 0.454 85 F N 0.349 120.259 119.950 -0.067 0.000 2.664 85 F HA 0.500 5.057 4.527 0.051 0.000 0.303 85 F C 2.058 177.858 175.800 0.000 0.000 1.092 85 F CA -0.537 57.434 58.000 -0.048 0.000 1.305 85 F CB -0.108 38.839 39.000 -0.088 0.000 1.054 85 F HN 0.074 nan 8.300 nan 0.000 0.565 86 A N 0.514 123.407 122.820 0.122 0.000 1.883 86 A HA -0.245 4.099 4.320 0.040 0.000 0.217 86 A C 2.416 180.068 177.584 0.114 0.000 1.186 86 A CA 2.605 54.719 52.037 0.128 0.000 0.624 86 A CB -1.253 17.796 19.000 0.080 0.000 0.822 86 A HN 0.404 nan 8.150 nan 0.000 0.444 87 T N -1.408 113.192 114.554 0.077 0.000 2.737 87 T HA -0.061 4.313 4.350 0.040 0.000 0.265 87 T C 1.835 176.605 174.700 0.116 0.000 1.038 87 T CA 1.447 63.589 62.100 0.069 0.000 1.144 87 T CB -0.658 68.231 68.868 0.035 0.000 0.866 87 T HN 0.281 nan 8.240 nan 0.000 0.434 88 L N 1.345 122.671 121.223 0.170 0.000 2.131 88 L HA -0.046 4.318 4.340 0.040 0.000 0.210 88 L C 3.208 180.290 176.870 0.352 0.000 1.092 88 L CA 1.201 56.210 54.840 0.282 0.000 0.759 88 L CB -0.756 41.507 42.059 0.340 0.000 0.903 88 L HN 0.382 nan 8.230 nan 0.000 0.435 89 S N 0.135 115.983 115.700 0.247 0.000 2.348 89 S HA -0.238 4.256 4.470 0.040 0.000 0.221 89 S C 1.871 176.584 174.600 0.187 0.000 1.033 89 S CA 1.716 60.078 58.200 0.270 0.000 1.010 89 S CB -0.093 63.269 63.200 0.271 0.000 0.891 89 S HN 0.452 nan 8.310 nan 0.000 0.442 90 E N 0.229 120.496 120.200 0.112 0.000 2.085 90 E HA -0.166 4.207 4.350 0.040 0.000 0.194 90 E C 2.061 178.646 176.600 -0.025 0.000 0.994 90 E CA 1.409 57.824 56.400 0.025 0.000 0.801 90 E CB -0.291 29.427 29.700 0.031 0.000 0.743 90 E HN 0.471 nan 8.360 nan 0.000 0.453 91 L N 0.242 121.479 121.223 0.023 0.000 2.017 91 L HA -0.185 4.178 4.340 0.040 0.000 0.208 91 L C 1.874 178.671 176.870 -0.122 0.000 1.073 91 L CA 2.026 56.834 54.840 -0.052 0.000 0.745 91 L CB -0.384 41.652 42.059 -0.039 0.000 0.894 91 L HN 0.099 nan 8.230 nan 0.000 0.432 92 H N -2.026 117.035 119.070 -0.016 0.000 2.423 92 H HA -0.140 4.432 4.556 0.026 0.000 0.297 92 H C 2.343 177.561 175.328 -0.182 0.000 1.075 92 H CA 1.682 57.754 56.048 0.039 0.000 1.342 92 H CB -0.400 29.573 29.762 0.350 0.000 1.395 92 H HN 0.566 nan 8.280 nan 0.000 0.530 93 C N 0.262 119.284 119.300 -0.464 0.000 2.543 93 C HA -0.073 4.411 4.460 0.040 0.000 0.281 93 C C 2.165 176.863 174.990 -0.487 0.000 1.276 93 C CA 0.979 59.447 59.018 -0.917 0.000 1.700 93 C CB -0.383 26.562 27.740 -1.325 0.000 2.093 93 C HN 0.538 nan 8.230 nan 0.000 0.488 94 D N 0.336 120.534 120.400 -0.337 0.000 2.183 94 D HA -0.021 4.643 4.640 0.040 0.000 0.205 94 D C 2.188 178.255 176.300 -0.390 0.000 0.962 94 D CA 1.002 54.858 54.000 -0.240 0.000 0.849 94 D CB -0.268 40.497 40.800 -0.057 0.000 0.978 94 D HN 0.473 nan 8.370 nan 0.000 0.488 95 K N 0.119 120.293 120.400 -0.378 0.000 2.214 95 K HA 0.222 4.566 4.320 0.040 0.000 0.201 95 K C 2.153 178.486 176.600 -0.445 0.000 1.049 95 K CA 0.211 56.297 56.287 -0.335 0.000 0.978 95 K CB 0.003 32.404 32.500 -0.163 0.000 0.842 95 K HN 0.179 nan 8.250 nan 0.000 0.474 96 L N 0.392 121.371 121.223 -0.407 0.000 2.513 96 L HA 0.139 4.502 4.340 0.040 0.000 0.222 96 L C -0.285 176.531 176.870 -0.090 0.000 1.096 96 L CA -0.013 54.699 54.840 -0.214 0.000 0.857 96 L CB -0.482 41.458 42.059 -0.199 0.000 1.026 96 L HN 0.310 nan 8.230 nan 0.000 0.469 97 H N -0.587 118.495 119.070 0.020 0.000 2.692 97 H HA -0.107 4.472 4.556 0.038 0.000 0.316 97 H C -0.311 175.119 175.328 0.171 0.000 1.176 97 H CA 0.144 56.241 56.048 0.082 0.000 1.142 97 H CB -2.069 27.742 29.762 0.082 0.000 1.475 97 H HN 0.083 nan 8.280 nan 0.000 0.423 98 V N 1.594 121.578 119.914 0.118 0.000 2.364 98 V HA 0.031 4.174 4.120 0.040 0.000 0.272 98 V C 0.961 177.030 176.094 -0.041 0.000 1.036 98 V CA -0.611 61.580 62.300 -0.181 0.000 0.880 98 V CB 1.701 33.273 31.823 -0.418 0.000 0.991 98 V HN 0.310 nan 8.190 nan 0.000 0.460 99 D N 7.803 128.189 120.400 -0.023 0.000 2.472 99 D HA 0.046 4.710 4.640 0.040 0.000 0.248 99 D C -1.530 174.463 176.300 -0.512 0.000 1.174 99 D CA -1.497 52.437 54.000 -0.110 0.000 0.883 99 D CB 1.694 42.513 40.800 0.031 0.000 1.149 99 D HN 0.244 nan 8.370 nan 0.000 0.488 100 P HA -0.114 nan 4.420 nan 0.000 0.225 100 P C 0.924 177.798 177.300 -0.710 0.000 1.148 100 P CA 0.646 63.077 63.100 -1.116 0.000 0.779 100 P CB 0.250 31.477 31.700 -0.788 0.000 0.780 101 E N 0.257 120.222 120.200 -0.392 0.000 2.219 101 E HA -0.210 4.164 4.350 0.040 0.000 0.198 101 E C 1.712 178.184 176.600 -0.214 0.000 0.998 101 E CA 1.261 57.531 56.400 -0.217 0.000 0.818 101 E CB -0.869 28.768 29.700 -0.104 0.000 0.741 101 E HN 0.178 nan 8.360 nan 0.000 0.477 102 N N -0.469 118.036 118.700 -0.325 0.000 2.244 102 N HA -0.133 4.631 4.740 0.040 0.000 0.183 102 N C 1.270 176.722 175.510 -0.095 0.000 1.016 102 N CA 0.971 53.898 53.050 -0.206 0.000 0.866 102 N CB -0.235 38.111 38.487 -0.236 0.000 0.980 102 N HN 0.245 nan 8.380 nan 0.000 0.430 103 F N 1.694 121.580 119.950 -0.108 0.000 2.171 103 F HA -0.029 4.497 4.527 -0.002 0.000 0.300 103 F C 2.419 178.166 175.800 -0.087 0.000 1.090 103 F CA 0.569 58.499 58.000 -0.116 0.000 1.293 103 F CB -0.797 38.107 39.000 -0.160 0.000 1.013 103 F HN -0.065 nan 8.300 nan 0.000 0.486 104 R N 0.340 120.885 120.500 0.076 0.000 2.062 104 R HA -0.099 4.264 4.340 0.040 0.000 0.231 104 R C 2.279 178.570 176.300 -0.016 0.000 1.136 104 R CA 1.329 57.442 56.100 0.022 0.000 0.948 104 R CB -0.810 29.482 30.300 -0.013 0.000 0.845 104 R HN 0.250 nan 8.270 nan 0.000 0.430 105 L N 0.341 121.511 121.223 -0.089 0.000 2.042 105 L HA -0.205 4.159 4.340 0.040 0.000 0.210 105 L C 2.359 179.210 176.870 -0.032 0.000 1.076 105 L CA 0.815 55.547 54.840 -0.180 0.000 0.749 105 L CB -0.569 41.220 42.059 -0.450 0.000 0.893 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 L N 0.502 121.734 121.223 0.015 0.000 2.083 106 L HA -0.067 4.297 4.340 0.040 0.000 0.209 106 L C 2.371 179.245 176.870 0.007 0.000 1.083 106 L CA 2.026 56.886 54.840 0.034 0.000 0.752 106 L CB -1.138 40.954 42.059 0.056 0.000 0.899 106 L HN 0.145 nan 8.230 nan 0.000 0.433 107 G N -0.663 108.150 108.800 0.022 0.000 2.440 107 G HA2 -0.330 3.654 3.960 0.040 0.000 0.218 107 G HA3 -0.330 3.654 3.960 0.040 0.000 0.218 107 G C 1.446 176.376 174.900 0.050 0.000 1.154 107 G CA 0.944 46.063 45.100 0.031 0.000 0.767 107 G HN 0.459 nan 8.290 nan 0.000 0.552 108 N N 0.092 118.828 118.700 0.061 0.000 2.250 108 N HA -0.043 4.721 4.740 0.040 0.000 0.181 108 N C 2.355 177.917 175.510 0.087 0.000 1.017 108 N CA 0.780 53.883 53.050 0.088 0.000 0.866 108 N CB -0.366 38.179 38.487 0.096 0.000 0.985 108 N HN 0.187 nan 8.380 nan 0.000 0.429 109 V N 1.482 121.451 119.914 0.092 0.000 2.332 109 V HA -0.196 3.947 4.120 0.040 0.000 0.248 109 V C 2.360 178.448 176.094 -0.011 0.000 1.055 109 V CA 1.142 63.475 62.300 0.055 0.000 1.038 109 V CB -0.575 31.289 31.823 0.069 0.000 0.651 109 V HN 0.209 nan 8.190 nan 0.000 0.450 110 L N 0.102 121.304 121.223 -0.036 0.000 2.012 110 L HA -0.130 4.234 4.340 0.040 0.000 0.210 110 L C 2.388 179.203 176.870 -0.092 0.000 1.073 110 L CA 1.864 56.653 54.840 -0.086 0.000 0.748 110 L CB -0.638 41.329 42.059 -0.154 0.000 0.891 110 L HN 0.127 nan 8.230 nan 0.000 0.431 111 V N -0.903 118.996 119.914 -0.024 0.000 2.324 111 V HA -0.404 3.740 4.120 0.040 0.000 0.250 111 V C 2.654 178.663 176.094 -0.141 0.000 1.060 111 V CA 2.066 64.358 62.300 -0.013 0.000 1.042 111 V CB -0.954 30.982 31.823 0.188 0.000 0.650 111 V HN 0.678 nan 8.190 nan 0.000 0.450 112 C N -0.906 118.365 119.300 -0.049 0.000 2.422 112 C HA -0.079 4.404 4.460 0.040 0.000 0.279 112 C C 2.724 177.662 174.990 -0.087 0.000 1.305 112 C CA 0.693 59.682 59.018 -0.050 0.000 1.757 112 C CB -0.838 26.893 27.740 -0.016 0.000 1.962 112 C HN 0.457 nan 8.230 nan 0.000 0.499 113 V N 1.024 120.879 119.914 -0.100 0.000 2.307 113 V HA -0.202 3.941 4.120 0.040 0.000 0.245 113 V C 2.344 178.357 176.094 -0.136 0.000 1.045 113 V CA 1.798 64.053 62.300 -0.076 0.000 1.024 113 V CB -0.604 31.167 31.823 -0.086 0.000 0.651 113 V HN 0.544 nan 8.190 nan 0.000 0.449 114 L N 0.102 121.155 121.223 -0.282 0.000 2.046 114 L HA -0.175 4.189 4.340 0.040 0.000 0.208 114 L C 2.731 179.300 176.870 -0.502 0.000 1.077 114 L CA 1.610 56.239 54.840 -0.352 0.000 0.747 114 L CB -0.855 40.768 42.059 -0.727 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -0.911 121.455 122.820 -0.757 0.000 1.855 115 A HA -0.274 4.070 4.320 0.040 0.000 0.215 115 A C 2.268 179.840 177.584 -0.020 0.000 1.191 115 A CA 1.698 53.547 52.037 -0.313 0.000 0.613 115 A CB -1.031 17.946 19.000 -0.038 0.000 0.829 115 A HN 0.517 nan 8.150 nan 0.000 0.442 116 H N -2.013 116.984 119.070 -0.120 0.000 2.319 116 H HA -0.254 4.323 4.556 0.036 0.000 0.299 116 H C 2.211 177.470 175.328 -0.115 0.000 1.092 116 H CA 2.220 58.218 56.048 -0.085 0.000 1.302 116 H CB -0.096 29.618 29.762 -0.081 0.000 1.373 116 H HN 0.704 nan 8.280 nan 0.000 0.497 117 H N -0.547 118.305 119.070 -0.363 0.000 2.333 117 H HA -0.072 4.511 4.556 0.044 0.000 0.302 117 H C 1.639 176.597 175.328 -0.617 0.000 1.075 117 H CA 1.979 57.664 56.048 -0.605 0.000 1.348 117 H CB -0.286 29.038 29.762 -0.730 0.000 1.393 117 H HN 0.263 nan 8.280 nan 0.000 0.509 118 F N -0.132 119.711 119.950 -0.179 0.000 2.754 118 F HA 0.186 4.734 4.527 0.034 0.000 0.297 118 F C 2.043 177.809 175.800 -0.057 0.000 1.122 118 F CA 0.380 58.304 58.000 -0.126 0.000 1.400 118 F CB -0.003 39.001 39.000 0.007 0.000 1.117 118 F HN 0.468 nan 8.300 nan 0.000 0.587 119 G N 1.863 110.709 108.800 0.077 0.000 2.651 119 G HA2 -0.492 3.492 3.960 0.040 0.000 0.315 119 G HA3 -0.492 3.492 3.960 0.040 0.000 0.315 119 G C 1.356 176.356 174.900 0.167 0.000 1.258 119 G CA 0.862 46.018 45.100 0.092 0.000 1.002 119 G HN 0.444 nan 8.290 nan 0.000 0.551 120 K N 1.016 121.484 120.400 0.114 0.000 2.211 120 K HA 0.015 4.359 4.320 0.040 0.000 0.203 120 K C 2.132 178.807 176.600 0.125 0.000 1.050 120 K CA 1.977 58.329 56.287 0.108 0.000 0.945 120 K CB -0.182 32.358 32.500 0.067 0.000 0.732 120 K HN 0.622 nan 8.250 nan 0.000 0.451 121 E N 0.134 120.423 120.200 0.148 0.000 2.267 121 E HA -0.168 4.206 4.350 0.040 0.000 0.197 121 E C -0.243 176.466 176.600 0.183 0.000 0.998 121 E CA 0.375 56.861 56.400 0.144 0.000 0.830 121 E CB -0.051 29.747 29.700 0.162 0.000 0.751 121 E HN 0.345 nan 8.360 nan 0.000 0.491 122 F N 2.517 122.518 119.950 0.085 0.000 2.659 122 F HA 0.065 4.620 4.527 0.046 0.000 0.360 122 F C 0.282 176.125 175.800 0.072 0.000 1.218 122 F CA -0.239 57.807 58.000 0.078 0.000 1.317 122 F CB -0.534 38.532 39.000 0.109 0.000 1.697 122 F HN -0.202 nan 8.300 nan 0.000 0.637 123 T N 1.339 115.824 114.554 -0.115 0.000 2.766 123 T HA 0.205 4.578 4.350 0.040 0.000 0.295 123 T C -1.589 172.992 174.700 -0.198 0.000 1.024 123 T CA -1.385 60.657 62.100 -0.097 0.000 1.018 123 T CB 1.072 69.908 68.868 -0.053 0.000 1.002 123 T HN 0.147 nan 8.240 nan 0.000 0.532 124 P HA 0.007 nan 4.420 nan 0.000 0.215 124 P C -1.470 175.760 177.300 -0.116 0.000 1.153 124 P CA 1.099 64.138 63.100 -0.101 0.000 0.853 124 P CB -1.119 30.559 31.700 -0.037 0.000 0.788 125 P HA -0.132 nan 4.420 nan 0.000 0.215 125 P C 1.584 178.825 177.300 -0.099 0.000 1.153 125 P CA 1.153 64.209 63.100 -0.073 0.000 0.853 125 P CB -0.495 31.177 31.700 -0.048 0.000 0.788 126 V N -0.014 119.813 119.914 -0.145 0.000 2.332 126 V HA -0.299 3.845 4.120 0.040 0.000 0.248 126 V C 2.703 178.651 176.094 -0.243 0.000 1.055 126 V CA 2.063 64.275 62.300 -0.146 0.000 1.038 126 V CB -1.305 30.436 31.823 -0.137 0.000 0.651 126 V HN 0.216 nan 8.190 nan 0.000 0.450 127 Q N 0.157 119.609 119.800 -0.579 0.000 2.061 127 Q HA -0.262 4.102 4.340 0.040 0.000 0.204 127 Q C 2.280 178.263 176.000 -0.029 0.000 0.984 127 Q CA 2.294 57.819 55.803 -0.464 0.000 0.846 127 Q CB -0.351 28.166 28.738 -0.368 0.000 0.902 127 Q HN 0.610 nan 8.270 nan 0.000 0.421 128 A N 0.843 123.634 122.820 -0.048 0.000 1.917 128 A HA -0.205 4.139 4.320 0.040 0.000 0.219 128 A C 2.295 179.890 177.584 0.017 0.000 1.182 128 A CA 2.056 54.094 52.037 0.003 0.000 0.633 128 A CB -1.091 17.900 19.000 -0.016 0.000 0.819 128 A HN 0.615 nan 8.150 nan 0.000 0.448 129 A N -1.624 121.192 122.820 -0.006 0.000 1.873 129 A HA -0.050 4.294 4.320 0.040 0.000 0.215 129 A C 2.088 179.633 177.584 -0.065 0.000 1.186 129 A CA 1.520 53.521 52.037 -0.060 0.000 0.616 129 A CB -0.844 18.088 19.000 -0.114 0.000 0.823 129 A HN 0.563 nan 8.150 nan 0.000 0.442 130 Y N 0.488 120.831 120.300 0.072 0.000 2.207 130 Y HA -0.252 4.321 4.550 0.038 0.000 0.287 130 Y C 2.865 178.853 175.900 0.146 0.000 1.156 130 Y CA 1.801 59.999 58.100 0.165 0.000 1.182 130 Y CB -0.170 38.485 38.460 0.326 0.000 0.979 130 Y HN 0.325 nan 8.280 nan 0.000 0.521 131 Q N 0.509 120.460 119.800 0.252 0.000 2.112 131 Q HA -0.224 4.140 4.340 0.040 0.000 0.206 131 Q C 2.061 178.119 176.000 0.097 0.000 0.987 131 Q CA 1.528 57.430 55.803 0.164 0.000 0.858 131 Q CB -0.393 28.416 28.738 0.118 0.000 0.905 131 Q HN 0.512 nan 8.270 nan 0.000 0.420 132 K N 0.012 120.441 120.400 0.049 0.000 2.148 132 K HA -0.059 4.284 4.320 0.040 0.000 0.204 132 K C 2.186 178.778 176.600 -0.014 0.000 1.050 132 K CA 0.881 57.168 56.287 0.000 0.000 0.942 132 K CB 0.077 32.559 32.500 -0.029 0.000 0.724 132 K HN 0.012 nan 8.250 nan 0.000 0.446 133 V N 1.223 121.134 119.914 -0.005 0.000 2.307 133 V HA -0.200 3.944 4.120 0.040 0.000 0.245 133 V C 2.341 178.471 176.094 0.062 0.000 1.045 133 V CA 1.808 64.090 62.300 -0.030 0.000 1.024 133 V CB -0.361 31.412 31.823 -0.083 0.000 0.651 133 V HN 0.214 nan 8.190 nan 0.000 0.449 134 V N -1.011 119.011 119.914 0.180 0.000 2.667 134 V HA -0.020 4.124 4.120 0.040 0.000 0.252 134 V C 2.363 178.513 176.094 0.093 0.000 1.065 134 V CA 1.687 64.113 62.300 0.210 0.000 1.083 134 V CB -1.087 30.869 31.823 0.223 0.000 0.692 134 V HN 0.362 nan 8.190 nan 0.000 0.468 135 A N 1.411 124.264 122.820 0.055 0.000 1.929 135 A HA 0.168 4.512 4.320 0.040 0.000 0.216 135 A C 2.363 179.936 177.584 -0.019 0.000 1.176 135 A CA 1.593 53.641 52.037 0.018 0.000 0.628 135 A CB -1.370 17.636 19.000 0.010 0.000 0.816 135 A HN 0.646 nan 8.150 nan 0.000 0.444 136 G N -0.247 108.529 108.800 -0.040 0.000 2.421 136 G HA2 -0.135 3.849 3.960 0.040 0.000 0.216 136 G HA3 -0.135 3.849 3.960 0.040 0.000 0.216 136 G C 1.526 176.373 174.900 -0.088 0.000 1.171 136 G CA 1.325 46.382 45.100 -0.072 0.000 0.775 136 G HN 0.293 nan 8.290 nan 0.000 0.543 137 V N 1.700 121.543 119.914 -0.119 0.000 2.255 137 V HA -0.188 3.956 4.120 0.040 0.000 0.247 137 V C 3.358 179.270 176.094 -0.303 0.000 1.051 137 V CA 2.243 64.370 62.300 -0.289 0.000 1.018 137 V CB -1.046 30.593 31.823 -0.306 0.000 0.641 137 V HN 0.490 nan 8.190 nan 0.000 0.445 138 A N 0.290 123.031 122.820 -0.132 0.000 1.877 138 A HA -0.240 4.104 4.320 0.040 0.000 0.216 138 A C 2.062 179.648 177.584 0.003 0.000 1.186 138 A CA 2.107 54.124 52.037 -0.033 0.000 0.620 138 A CB -0.751 18.300 19.000 0.084 0.000 0.822 138 A HN 0.594 nan 8.150 nan 0.000 0.443 139 N N 0.579 119.271 118.700 -0.013 0.000 2.069 139 N HA -0.141 4.623 4.740 0.040 0.000 0.191 139 N C 1.857 177.386 175.510 0.031 0.000 1.031 139 N CA 1.783 54.840 53.050 0.012 0.000 0.852 139 N CB -0.654 37.825 38.487 -0.013 0.000 1.018 139 N HN 0.479 nan 8.380 nan 0.000 0.423 140 A N 0.811 123.617 122.820 -0.023 0.000 1.930 140 A HA -0.018 4.326 4.320 0.040 0.000 0.217 140 A C 2.354 179.974 177.584 0.059 0.000 1.175 140 A CA 0.868 52.923 52.037 0.030 0.000 0.627 140 A CB -0.698 18.350 19.000 0.080 0.000 0.815 140 A HN 0.233 nan 8.150 nan 0.000 0.443 141 L N -0.896 120.244 121.223 -0.138 0.000 2.201 141 L HA -0.127 4.237 4.340 0.040 0.000 0.212 141 L C 2.836 179.816 176.870 0.183 0.000 1.105 141 L CA 0.805 55.526 54.840 -0.198 0.000 0.775 141 L CB -0.280 41.178 42.059 -1.002 0.000 0.913 141 L HN 0.434 nan 8.230 nan 0.000 0.440 142 A N -1.719 121.216 122.820 0.193 0.000 2.167 142 A HA -0.194 4.150 4.320 0.040 0.000 0.214 142 A C 2.139 179.868 177.584 0.241 0.000 1.151 142 A CA 0.684 52.783 52.037 0.103 0.000 0.735 142 A CB -0.766 18.229 19.000 -0.007 0.000 0.802 142 A HN 0.466 nan 8.150 nan 0.000 0.467 143 H N -0.072 119.101 119.070 0.173 0.000 2.423 143 H HA -0.001 4.578 4.556 0.038 0.000 0.297 143 H C 0.584 176.030 175.328 0.197 0.000 1.075 143 H CA 1.265 57.401 56.048 0.146 0.000 1.342 143 H CB 0.269 30.090 29.762 0.099 0.000 1.395 143 H HN 0.180 nan 8.280 nan 0.000 0.530 144 K N 0.585 121.106 120.400 0.200 0.000 2.410 144 K HA 0.044 4.387 4.320 0.040 0.000 0.200 144 K C -0.430 176.308 176.600 0.231 0.000 1.023 144 K CA -0.235 56.124 56.287 0.119 0.000 1.149 144 K CB -0.515 32.064 32.500 0.131 0.000 0.859 144 K HN 0.318 nan 8.250 nan 0.000 0.514 145 Y N 1.307 121.663 120.300 0.095 0.000 2.480 145 Y HA -0.026 4.545 4.550 0.034 0.000 0.338 145 Y C 1.240 177.216 175.900 0.127 0.000 1.220 145 Y CA 0.155 58.314 58.100 0.099 0.000 1.430 145 Y CB 0.484 38.972 38.460 0.047 0.000 1.311 145 Y HN 0.312 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.109 0.000 2.539 146 H HA 0.000 4.580 4.556 0.040 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496