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 1pto_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 V N 1.672 121.565 119.914 -0.035 0.000 2.919 2 V HA 0.509 4.629 4.120 -0.001 0.000 0.316 2 V C -1.370 174.677 176.094 -0.078 0.000 1.077 2 V CA -1.228 61.013 62.300 -0.099 0.000 0.977 2 V CB 1.965 33.681 31.823 -0.179 0.000 1.039 2 V HN 0.557 nan 8.190 nan 0.000 0.441 3 P HA 0.059 nan 4.420 nan 0.000 0.235 3 P C -0.568 176.819 177.300 0.146 0.000 1.177 3 P CA 1.008 64.139 63.100 0.051 0.000 0.785 3 P CB 0.184 31.972 31.700 0.147 0.000 0.885 4 Y N -3.449 116.865 120.300 0.024 0.000 2.728 4 Y HA 0.574 5.123 4.550 -0.001 0.000 0.330 4 Y C -0.708 175.208 175.900 0.027 0.000 1.234 4 Y CA -1.871 56.244 58.100 0.025 0.000 1.070 4 Y CB 0.325 38.795 38.460 0.017 0.000 1.300 4 Y HN -0.444 nan 8.280 nan 0.000 0.467 5 V N 4.031 124.089 119.914 0.240 0.000 2.427 5 V HA 0.168 4.288 4.120 -0.001 0.000 0.268 5 V C 0.279 176.442 176.094 0.114 0.000 1.046 5 V CA -0.542 61.840 62.300 0.137 0.000 0.970 5 V CB 0.264 32.186 31.823 0.164 0.000 1.001 5 V HN 0.521 nan 8.190 nan 0.000 0.476 6 L N 5.208 126.439 121.223 0.014 0.000 2.456 6 L HA 0.511 4.851 4.340 -0.001 0.000 0.257 6 L C -0.049 176.769 176.870 -0.087 0.000 1.162 6 L CA -0.208 54.621 54.840 -0.018 0.000 0.808 6 L CB 1.614 43.647 42.059 -0.043 0.000 1.136 6 L HN 0.373 nan 8.230 nan 0.000 0.466 7 V N 1.766 121.589 119.914 -0.152 0.000 2.516 7 V HA 0.210 4.329 4.120 -0.001 0.000 0.271 7 V C 0.092 176.068 176.094 -0.198 0.000 0.992 7 V CA -0.910 61.193 62.300 -0.328 0.000 0.857 7 V CB 1.314 32.833 31.823 -0.507 0.000 1.047 7 V HN 0.684 nan 8.190 nan 0.000 0.455 8 K N 1.283 121.608 120.400 -0.126 0.000 2.233 8 K HA 0.751 5.070 4.320 -0.001 0.000 0.239 8 K C 0.394 176.948 176.600 -0.076 0.000 1.064 8 K CA 0.117 56.363 56.287 -0.068 0.000 0.884 8 K CB 0.641 33.126 32.500 -0.025 0.000 1.166 8 K HN 0.655 nan 8.250 nan 0.000 0.512 9 T N -0.105 114.425 114.554 -0.040 0.000 2.749 9 T HA 0.224 4.573 4.350 -0.001 0.000 0.310 9 T C -1.197 173.496 174.700 -0.012 0.000 1.496 9 T CA -0.715 61.365 62.100 -0.032 0.000 1.006 9 T CB 0.578 69.423 68.868 -0.038 0.000 1.457 9 T HN 0.668 nan 8.240 nan 0.000 0.497 10 N N 1.362 120.058 118.700 -0.006 0.000 2.693 10 N HA -0.145 4.595 4.740 -0.001 0.000 0.250 10 N C -0.363 175.151 175.510 0.006 0.000 1.033 10 N CA 0.733 53.783 53.050 0.001 0.000 0.747 10 N CB -0.439 38.048 38.487 0.000 0.000 0.964 10 N HN 0.391 nan 8.380 nan 0.000 0.540 11 M N 0.540 120.144 119.600 0.008 0.000 2.233 11 M HA 0.327 4.807 4.480 -0.001 0.000 0.355 11 M C 0.600 176.915 176.300 0.024 0.000 1.191 11 M CA -0.737 54.575 55.300 0.021 0.000 1.101 11 M CB 1.297 33.909 32.600 0.020 0.000 1.592 11 M HN -0.013 nan 8.290 nan 0.000 0.461 12 V N 1.261 121.196 119.914 0.034 0.000 2.555 12 V HA 0.676 4.795 4.120 -0.001 0.000 0.302 12 V C -0.266 175.870 176.094 0.070 0.000 1.038 12 V CA -0.962 61.357 62.300 0.030 0.000 0.887 12 V CB 1.618 33.441 31.823 0.001 0.000 0.991 12 V HN 0.529 nan 8.190 nan 0.000 0.434 13 V N 4.172 124.149 119.914 0.105 0.000 2.455 13 V HA 0.198 4.317 4.120 -0.001 0.000 0.273 13 V C 1.378 177.519 176.094 0.079 0.000 1.045 13 V CA 0.851 63.282 62.300 0.217 0.000 0.976 13 V CB 0.687 32.737 31.823 0.378 0.000 0.993 13 V HN 1.148 nan 8.190 nan 0.000 0.475 14 T N 2.765 117.361 114.554 0.069 0.000 3.040 14 T HA 0.120 4.470 4.350 -0.001 0.000 0.252 14 T C 0.668 175.375 174.700 0.012 0.000 1.064 14 T CA 0.886 62.964 62.100 -0.035 0.000 1.110 14 T CB 0.145 69.006 68.868 -0.011 0.000 0.921 14 T HN 0.626 nan 8.240 nan 0.000 0.480 15 S N 0.084 115.873 115.700 0.148 0.000 2.537 15 S HA 0.638 5.107 4.470 -0.001 0.000 0.270 15 S C -1.514 173.189 174.600 0.172 0.000 1.142 15 S CA -0.727 57.619 58.200 0.244 0.000 0.870 15 S CB 1.542 64.821 63.200 0.132 0.000 1.112 15 S HN 0.144 nan 8.310 nan 0.000 0.466 16 V N 1.274 121.273 119.914 0.142 0.000 2.864 16 V HA 1.072 5.192 4.120 -0.001 0.000 0.314 16 V C 0.052 176.033 176.094 -0.189 0.000 1.073 16 V CA -0.726 61.511 62.300 -0.104 0.000 0.956 16 V CB 1.121 32.827 31.823 -0.196 0.000 1.023 16 V HN 1.235 nan 8.190 nan 0.000 0.435 17 A N 3.180 125.796 122.820 -0.339 0.000 2.572 17 A HA 0.940 5.259 4.320 -0.001 0.000 0.295 17 A C -1.190 176.178 177.584 -0.361 0.000 1.072 17 A CA -0.611 51.215 52.037 -0.352 0.000 0.691 17 A CB 2.111 20.780 19.000 -0.552 0.000 1.291 17 A HN 0.878 nan 8.150 nan 0.000 0.404 18 M N 1.812 121.264 119.600 -0.246 0.000 2.253 18 M HA 0.516 4.996 4.480 -0.001 0.000 0.314 18 M C -0.513 175.697 176.300 -0.150 0.000 1.019 18 M CA -0.066 55.108 55.300 -0.211 0.000 0.932 18 M CB 1.846 34.354 32.600 -0.153 0.000 1.606 18 M HN 0.748 nan 8.290 nan 0.000 0.430 19 K N 3.534 123.850 120.400 -0.140 0.000 2.512 19 K HA 0.802 5.122 4.320 -0.001 0.000 0.263 19 K C -3.249 173.335 176.600 -0.026 0.000 0.966 19 K CA -1.894 54.360 56.287 -0.056 0.000 0.851 19 K CB 1.963 34.455 32.500 -0.014 0.000 1.395 19 K HN 0.191 nan 8.250 nan 0.000 0.440 20 P HA 0.006 nan 4.420 nan 0.000 0.275 20 P C -1.441 175.939 177.300 0.134 0.000 1.227 20 P CA -0.304 62.827 63.100 0.053 0.000 0.781 20 P CB 0.136 31.858 31.700 0.037 0.000 0.906 21 Y N 4.435 124.721 120.300 -0.024 0.000 2.568 21 Y HA -0.000 4.549 4.550 -0.002 0.000 0.338 21 Y C 1.636 177.534 175.900 -0.003 0.000 1.245 21 Y CA -1.103 56.989 58.100 -0.013 0.000 1.667 21 Y CB -0.696 37.756 38.460 -0.013 0.000 1.568 21 Y HN 0.455 nan 8.280 nan 0.000 0.471 22 E N 1.287 121.511 120.200 0.040 0.000 2.315 22 E HA -0.270 4.079 4.350 -0.001 0.000 0.215 22 E C 1.252 177.726 176.600 -0.211 0.000 1.069 22 E CA 2.132 58.489 56.400 -0.071 0.000 0.859 22 E CB -0.978 28.709 29.700 -0.021 0.000 0.743 22 E HN 0.464 nan 8.360 nan 0.000 0.469 23 V N 0.642 120.253 119.914 -0.506 0.000 2.426 23 V HA -0.022 4.097 4.120 -0.001 0.000 0.242 23 V C 1.216 177.065 176.094 -0.409 0.000 1.036 23 V CA 1.614 63.612 62.300 -0.505 0.000 1.044 23 V CB -0.216 31.182 31.823 -0.707 0.000 0.688 23 V HN 0.211 nan 8.190 nan 0.000 0.462 24 T N 0.813 115.048 114.554 -0.532 0.000 2.792 24 T HA 0.379 4.729 4.350 -0.001 0.000 0.280 24 T C -2.181 172.521 174.700 0.004 0.000 0.990 24 T CA -1.183 60.827 62.100 -0.151 0.000 0.960 24 T CB 2.066 70.943 68.868 0.015 0.000 0.939 24 T HN 0.064 nan 8.240 nan 0.000 0.439 25 P HA -0.002 nan 4.420 nan 0.000 0.227 25 P C 1.669 178.992 177.300 0.038 0.000 1.161 25 P CA 0.523 63.635 63.100 0.020 0.000 0.788 25 P CB -0.043 31.658 31.700 0.002 0.000 0.822 26 T N -3.847 110.736 114.554 0.049 0.000 3.085 26 T HA 0.126 4.476 4.350 -0.001 0.000 0.263 26 T C 0.849 175.584 174.700 0.058 0.000 1.127 26 T CA 0.292 62.419 62.100 0.045 0.000 1.103 26 T CB -0.189 68.704 68.868 0.041 0.000 0.921 26 T HN 0.050 nan 8.240 nan 0.000 0.510 27 R N 0.308 120.869 120.500 0.101 0.000 2.912 27 R HA 0.806 5.146 4.340 -0.001 0.000 0.262 27 R C -0.724 175.644 176.300 0.114 0.000 1.057 27 R CA -1.052 55.108 56.100 0.101 0.000 0.981 27 R CB 1.858 32.242 30.300 0.140 0.000 1.201 27 R HN 0.366 nan 8.270 nan 0.000 0.484 28 M N -0.537 119.077 119.600 0.024 0.000 2.716 28 M HA 0.578 5.058 4.480 -0.001 0.000 0.278 28 M C -1.620 174.598 176.300 -0.137 0.000 1.281 28 M CA -0.996 54.302 55.300 -0.004 0.000 0.814 28 M CB 1.681 34.259 32.600 -0.037 0.000 1.719 28 M HN 0.297 nan 8.290 nan 0.000 0.457 29 L N 1.149 122.268 121.223 -0.173 0.000 2.346 29 L HA 0.769 5.109 4.340 -0.001 0.000 0.276 29 L C -1.101 175.536 176.870 -0.388 0.000 1.006 29 L CA -1.188 53.472 54.840 -0.299 0.000 0.817 29 L CB 2.232 44.151 42.059 -0.235 0.000 1.272 29 L HN 0.530 nan 8.230 nan 0.000 0.421 30 V N 1.943 121.480 119.914 -0.628 0.000 2.333 30 V HA 0.306 4.426 4.120 -0.001 0.000 0.274 30 V C -0.280 175.431 176.094 -0.638 0.000 1.028 30 V CA -0.351 61.509 62.300 -0.732 0.000 0.851 30 V CB 1.131 32.222 31.823 -1.219 0.000 1.000 30 V HN 0.819 nan 8.190 nan 0.000 0.456 31 c N 3.859 122.118 118.600 -0.569 0.000 2.454 31 c HA 1.009 5.578 4.570 -0.001 0.000 0.336 31 c C 0.855 174.471 174.090 -0.791 0.000 1.189 31 c CA -0.383 55.531 56.329 -0.691 0.000 1.877 31 c CB 1.109 42.931 42.510 -1.147 0.000 2.348 31 c HN 1.045 nan 8.230 nan 0.000 0.508 32 G N 0.987 109.099 108.800 -1.146 0.000 2.687 32 G HA2 0.724 4.683 3.960 -0.001 0.000 0.291 32 G HA3 0.724 4.683 3.960 -0.001 0.000 0.291 32 G C -1.798 172.406 174.900 -1.159 0.000 1.420 32 G CA -0.292 44.108 45.100 -1.167 0.000 0.796 32 G HN 0.460 nan 8.290 nan 0.000 0.485 33 I N 1.490 121.761 120.570 -0.498 0.000 2.521 33 I HA 0.485 4.654 4.170 -0.001 0.000 0.277 33 I C 0.646 176.798 176.117 0.057 0.000 1.054 33 I CA -1.066 60.104 61.300 -0.216 0.000 1.117 33 I CB 0.483 38.375 38.000 -0.180 0.000 1.217 33 I HN 0.664 nan 8.210 nan 0.000 0.469 34 A N 4.836 127.844 122.820 0.314 0.000 2.304 34 A HA 0.913 5.233 4.320 -0.001 0.000 0.271 34 A C 0.026 177.683 177.584 0.121 0.000 1.091 34 A CA -0.267 51.946 52.037 0.294 0.000 0.812 34 A CB 0.951 20.141 19.000 0.317 0.000 1.056 34 A HN 0.900 nan 8.150 nan 0.000 0.489 35 A N 1.208 124.079 122.820 0.086 0.000 2.485 35 A HA 0.550 4.870 4.320 -0.001 0.000 0.285 35 A C -0.379 177.233 177.584 0.047 0.000 1.045 35 A CA -0.645 51.428 52.037 0.061 0.000 0.792 35 A CB 0.483 19.514 19.000 0.051 0.000 1.307 35 A HN 0.910 nan 8.150 nan 0.000 0.406 36 K N 2.584 123.010 120.400 0.042 0.000 2.473 36 K HA 0.121 4.441 4.320 -0.001 0.000 0.277 36 K C -0.006 176.607 176.600 0.022 0.000 1.052 36 K CA 0.220 56.524 56.287 0.028 0.000 1.114 36 K CB -0.025 32.489 32.500 0.024 0.000 0.869 36 K HN 0.700 nan 8.250 nan 0.000 0.481 37 L N 4.158 125.390 121.223 0.015 0.000 2.529 37 L HA -0.092 4.248 4.340 -0.001 0.000 0.287 37 L C 1.610 178.486 176.870 0.010 0.000 1.241 37 L CA 1.413 56.259 54.840 0.010 0.000 0.857 37 L CB 0.153 42.215 42.059 0.005 0.000 1.113 37 L HN 1.141 nan 8.230 nan 0.000 0.504 38 G N 2.469 111.274 108.800 0.009 0.000 2.855 38 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.231 38 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.231 38 G C 0.654 175.561 174.900 0.011 0.000 1.242 38 G CA 0.399 45.504 45.100 0.008 0.000 0.789 38 G HN 1.201 nan 8.290 nan 0.000 0.517 39 A N 0.997 123.825 122.820 0.014 0.000 2.632 39 A HA 0.449 4.769 4.320 -0.001 0.000 0.231 39 A C 1.235 178.829 177.584 0.017 0.000 1.027 39 A CA 1.438 53.484 52.037 0.016 0.000 0.759 39 A CB -0.235 18.778 19.000 0.021 0.000 0.939 39 A HN 2.360 nan 8.150 nan 0.000 0.505 40 A N 2.002 124.831 122.820 0.015 0.000 2.498 40 A HA 0.488 4.807 4.320 -0.001 0.000 0.239 40 A C 1.632 179.227 177.584 0.017 0.000 1.068 40 A CA 0.407 52.452 52.037 0.013 0.000 0.766 40 A CB -0.275 18.731 19.000 0.009 0.000 1.003 40 A HN 2.271 nan 8.150 nan 0.000 0.497 41 A N 1.923 124.753 122.820 0.016 0.000 2.084 41 A HA -0.132 4.188 4.320 -0.001 0.000 0.221 41 A C 2.330 179.922 177.584 0.013 0.000 1.161 41 A CA 2.469 54.517 52.037 0.019 0.000 0.653 41 A CB -0.930 18.077 19.000 0.012 0.000 0.802 41 A HN 1.578 nan 8.150 nan 0.000 0.457 42 S N -0.146 115.559 115.700 0.008 0.000 2.371 42 S HA -0.014 4.456 4.470 -0.001 0.000 0.224 42 S C 1.148 175.754 174.600 0.009 0.000 1.029 42 S CA 0.543 58.745 58.200 0.004 0.000 0.978 42 S CB -0.838 62.364 63.200 0.002 0.000 0.833 42 S HN 0.425 nan 8.310 nan 0.000 0.466 43 S N 4.238 119.948 115.700 0.015 0.000 2.553 43 S HA 0.059 4.529 4.470 -0.001 0.000 0.293 43 S C -1.016 173.601 174.600 0.028 0.000 1.296 43 S CA -0.151 58.060 58.200 0.020 0.000 1.046 43 S CB 0.129 63.342 63.200 0.022 0.000 0.810 43 S HN 0.463 nan 8.310 nan 0.000 0.505 44 P HA -0.076 nan 4.420 nan 0.000 0.217 44 P C 0.137 177.469 177.300 0.054 0.000 1.150 44 P CA 1.082 64.203 63.100 0.034 0.000 0.832 44 P CB 0.030 31.744 31.700 0.024 0.000 0.787 45 D N -0.286 120.142 120.400 0.048 0.000 2.352 45 D HA 0.203 4.842 4.640 -0.001 0.000 0.236 45 D C 1.298 177.638 176.300 0.068 0.000 1.148 45 D CA 0.157 54.190 54.000 0.055 0.000 0.844 45 D CB -0.359 40.463 40.800 0.036 0.000 0.933 45 D HN 0.172 nan 8.370 nan 0.000 0.507 46 A N 0.093 122.964 122.820 0.084 0.000 2.348 46 A HA 0.019 4.338 4.320 -0.001 0.000 0.224 46 A C 0.440 178.125 177.584 0.168 0.000 1.227 46 A CA 0.086 52.180 52.037 0.094 0.000 0.885 46 A CB 0.051 19.094 19.000 0.072 0.000 0.933 46 A HN 0.249 nan 8.150 nan 0.000 0.506 47 H N -0.321 118.773 119.070 0.039 0.000 3.225 47 H HA 0.287 4.843 4.556 -0.000 0.000 0.338 47 H C -2.431 172.932 175.328 0.058 0.000 1.433 47 H CA -0.116 55.959 56.048 0.044 0.000 1.648 47 H CB 0.592 30.368 29.762 0.023 0.000 2.064 47 H HN -0.064 nan 8.280 nan 0.000 0.587 48 V N 6.560 126.488 119.914 0.024 0.000 2.334 48 V HA 0.322 4.442 4.120 -0.001 0.000 0.281 48 V C -2.337 173.800 176.094 0.072 0.000 1.016 48 V CA -1.633 60.721 62.300 0.090 0.000 0.832 48 V CB 1.263 33.169 31.823 0.138 0.000 0.999 48 V HN 0.527 nan 8.190 nan 0.000 0.439 49 P HA 0.500 nan 4.420 nan 0.000 0.286 49 P C -0.960 176.460 177.300 0.200 0.000 1.269 49 P CA -0.131 63.009 63.100 0.067 0.000 0.787 49 P CB 0.556 32.310 31.700 0.090 0.000 0.920 50 F N 1.364 121.397 119.950 0.138 0.000 2.643 50 F HA 0.858 5.384 4.527 -0.002 0.000 0.314 50 F C -1.526 174.332 175.800 0.097 0.000 1.096 50 F CA -1.197 56.873 58.000 0.118 0.000 0.953 50 F CB 0.721 39.787 39.000 0.110 0.000 1.345 50 F HN 0.245 nan 8.300 nan 0.000 0.468 51 c N 1.250 120.097 118.600 0.411 0.000 3.285 51 c HA 0.847 5.417 4.570 -0.001 0.000 0.325 51 c C -1.314 172.963 174.090 0.313 0.000 1.304 51 c CA -1.069 55.377 56.329 0.195 0.000 1.319 51 c CB 1.415 43.932 42.510 0.011 0.000 1.640 51 c HN 0.955 nan 8.230 nan 0.000 0.477 52 F N -0.475 119.491 119.950 0.027 0.000 2.631 52 F HA 0.795 5.320 4.527 -0.003 0.000 0.308 52 F C 0.053 175.792 175.800 -0.101 0.000 1.097 52 F CA -0.750 57.234 58.000 -0.027 0.000 0.952 52 F CB 0.589 39.588 39.000 -0.003 0.000 1.307 52 F HN 0.774 nan 8.300 nan 0.000 0.450 53 G N 1.299 110.107 108.800 0.014 0.000 2.444 53 G HA2 0.476 4.436 3.960 -0.001 0.000 0.268 53 G HA3 0.476 4.436 3.960 -0.001 0.000 0.268 53 G C -1.560 173.333 174.900 -0.012 0.000 1.203 53 G CA -0.815 44.203 45.100 -0.136 0.000 0.835 53 G HN 0.901 nan 8.290 nan 0.000 0.543 54 K N 1.400 121.753 120.400 -0.079 0.000 2.507 54 K HA 0.225 4.545 4.320 -0.001 0.000 0.252 54 K C -1.477 175.114 176.600 -0.015 0.000 0.943 54 K CA -0.728 55.547 56.287 -0.020 0.000 0.808 54 K CB 1.713 34.173 32.500 -0.067 0.000 1.142 54 K HN 0.470 nan 8.250 nan 0.000 0.426 55 D N 4.481 124.887 120.400 0.011 0.000 2.343 55 D HA 0.056 4.696 4.640 -0.001 0.000 0.255 55 D C 0.839 177.146 176.300 0.011 0.000 1.187 55 D CA -0.112 53.898 54.000 0.017 0.000 0.875 55 D CB 0.825 41.638 40.800 0.022 0.000 1.136 55 D HN 0.549 nan 8.370 nan 0.000 0.469 56 L N 3.497 124.727 121.223 0.013 0.000 2.675 56 L HA 0.030 4.370 4.340 -0.001 0.000 0.239 56 L C 1.764 178.639 176.870 0.009 0.000 1.151 56 L CA 0.424 55.268 54.840 0.007 0.000 0.905 56 L CB -0.125 41.940 42.059 0.009 0.000 1.057 56 L HN 0.420 nan 8.230 nan 0.000 0.435 57 K N -0.084 120.323 120.400 0.011 0.000 2.240 57 K HA 0.059 4.379 4.320 -0.001 0.000 0.202 57 K C 1.118 177.722 176.600 0.007 0.000 1.053 57 K CA -0.154 56.139 56.287 0.010 0.000 0.973 57 K CB 0.395 32.902 32.500 0.012 0.000 0.924 57 K HN 0.107 nan 8.250 nan 0.000 0.477 58 R N 2.979 123.484 120.500 0.008 0.000 2.543 58 R HA 0.092 4.432 4.340 -0.001 0.000 0.277 58 R C -2.354 173.949 176.300 0.004 0.000 1.074 58 R CA -1.160 54.943 56.100 0.006 0.000 1.076 58 R CB 0.418 30.723 30.300 0.008 0.000 0.993 58 R HN -0.024 nan 8.270 nan 0.000 0.459 59 P HA 0.343 nan 4.420 nan 0.000 0.279 59 P C -0.105 177.196 177.300 0.001 0.000 1.276 59 P CA 0.121 63.221 63.100 0.001 0.000 0.801 59 P CB 0.974 32.674 31.700 -0.000 0.000 1.127 60 G N -0.029 108.771 108.800 -0.000 0.000 2.527 60 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.227 60 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.227 60 G C -0.991 173.911 174.900 0.004 0.000 1.291 60 G CA -0.256 44.845 45.100 0.001 0.000 0.904 60 G HN 0.714 nan 8.290 nan 0.000 0.577 61 S N 0.128 115.833 115.700 0.008 0.000 2.736 61 S HA 0.662 5.132 4.470 -0.001 0.000 0.285 61 S C 0.194 174.807 174.600 0.023 0.000 1.163 61 S CA 0.201 58.412 58.200 0.018 0.000 1.025 61 S CB 1.471 64.680 63.200 0.015 0.000 1.030 61 S HN 1.825 nan 8.310 nan 0.000 0.486 62 S N 3.515 119.239 115.700 0.040 0.000 2.554 62 S HA 0.068 4.538 4.470 -0.001 0.000 0.290 62 S C -1.920 172.687 174.600 0.012 0.000 1.309 62 S CA -0.427 57.793 58.200 0.033 0.000 1.047 62 S CB -0.225 63.018 63.200 0.072 0.000 0.828 62 S HN 0.390 nan 8.310 nan 0.000 0.509 63 P HA -0.177 nan 4.420 nan 0.000 0.215 63 P C 1.708 178.968 177.300 -0.067 0.000 1.157 63 P CA 1.494 64.569 63.100 -0.042 0.000 0.874 63 P CB -0.065 31.600 31.700 -0.059 0.000 0.790 64 M N -1.064 118.457 119.600 -0.131 0.000 2.144 64 M HA -0.223 4.257 4.480 -0.001 0.000 0.260 64 M C 2.158 178.395 176.300 -0.105 0.000 1.067 64 M CA 1.738 56.879 55.300 -0.265 0.000 1.095 64 M CB -1.241 30.973 32.600 -0.644 0.000 1.365 64 M HN 0.086 nan 8.290 nan 0.000 0.406 65 E N 0.209 120.452 120.200 0.072 0.000 2.106 65 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 65 E C 1.947 178.600 176.600 0.088 0.000 0.984 65 E CA 1.010 57.529 56.400 0.197 0.000 0.806 65 E CB 0.263 30.067 29.700 0.174 0.000 0.750 65 E HN 0.306 nan 8.360 nan 0.000 0.458 66 V N 0.857 120.792 119.914 0.035 0.000 2.488 66 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 66 V C 2.285 178.389 176.094 0.018 0.000 1.046 66 V CA 1.623 63.934 62.300 0.019 0.000 1.053 66 V CB -0.350 31.476 31.823 0.005 0.000 0.679 66 V HN 0.378 nan 8.190 nan 0.000 0.458 67 M N -0.228 119.372 119.600 -0.000 0.000 2.077 67 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 67 M C 2.177 178.497 176.300 0.034 0.000 1.070 67 M CA 1.916 57.215 55.300 -0.002 0.000 1.125 67 M CB -0.224 32.349 32.600 -0.045 0.000 1.339 67 M HN 0.332 nan 8.290 nan 0.000 0.409 68 L N 0.548 121.799 121.223 0.047 0.000 2.089 68 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 68 L C 2.407 179.362 176.870 0.141 0.000 1.079 68 L CA 1.912 56.827 54.840 0.126 0.000 0.758 68 L CB -0.542 41.655 42.059 0.230 0.000 0.891 68 L HN 0.279 nan 8.230 nan 0.000 0.433 69 R N -0.863 119.685 120.500 0.080 0.000 2.093 69 R HA 0.073 4.413 4.340 -0.001 0.000 0.224 69 R C 2.147 178.502 176.300 0.091 0.000 1.101 69 R CA 1.289 57.408 56.100 0.032 0.000 0.979 69 R CB -0.568 29.724 30.300 -0.014 0.000 0.877 69 R HN 0.502 nan 8.270 nan 0.000 0.441 70 A N -0.084 122.784 122.820 0.080 0.000 1.872 70 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 70 A C 2.088 179.737 177.584 0.108 0.000 1.187 70 A CA 1.500 53.585 52.037 0.080 0.000 0.614 70 A CB -0.788 18.240 19.000 0.046 0.000 0.826 70 A HN 0.222 nan 8.150 nan 0.000 0.442 71 V N -2.953 117.025 119.914 0.107 0.000 2.759 71 V HA -0.122 3.998 4.120 -0.001 0.000 0.256 71 V C 2.162 178.349 176.094 0.156 0.000 1.080 71 V CA 1.901 64.262 62.300 0.101 0.000 1.101 71 V CB -1.168 30.697 31.823 0.071 0.000 0.698 71 V HN 0.434 nan 8.190 nan 0.000 0.477 72 F N 1.643 121.619 119.950 0.043 0.000 2.098 72 F HA -0.003 4.524 4.527 0.001 0.000 0.294 72 F C 2.286 178.107 175.800 0.035 0.000 1.107 72 F CA 2.140 60.170 58.000 0.050 0.000 1.234 72 F CB -0.285 38.751 39.000 0.061 0.000 1.002 72 F HN 0.047 nan 8.300 nan 0.000 0.472 73 M N -0.303 119.613 119.600 0.526 0.000 2.358 73 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 73 M C 1.471 177.831 176.300 0.100 0.000 1.064 73 M CA 1.163 56.655 55.300 0.321 0.000 1.093 73 M CB -0.729 32.029 32.600 0.263 0.000 1.401 73 M HN 0.285 nan 8.290 nan 0.000 0.440 74 Q N -0.121 119.727 119.800 0.080 0.000 2.352 74 Q HA 0.114 4.453 4.340 -0.001 0.000 0.212 74 Q C 0.053 176.051 176.000 -0.002 0.000 0.888 74 Q CA 0.164 55.987 55.803 0.033 0.000 0.934 74 Q CB 0.515 29.278 28.738 0.041 0.000 1.093 74 Q HN 0.451 nan 8.270 nan 0.000 0.523 75 Q N 1.407 121.192 119.800 -0.025 0.000 2.443 75 Q HA -0.191 4.149 4.340 -0.001 0.000 0.362 75 Q C -0.709 175.282 176.000 -0.015 0.000 1.423 75 Q CA 0.748 56.520 55.803 -0.052 0.000 1.037 75 Q CB -0.668 28.016 28.738 -0.090 0.000 1.208 75 Q HN 0.245 nan 8.270 nan 0.000 0.334 76 R N 1.604 122.107 120.500 0.006 0.000 2.532 76 R HA 0.520 4.860 4.340 -0.001 0.000 0.295 76 R C -2.126 174.180 176.300 0.010 0.000 0.968 76 R CA -1.936 54.169 56.100 0.009 0.000 0.916 76 R CB 1.080 31.390 30.300 0.016 0.000 1.124 76 R HN 0.135 nan 8.270 nan 0.000 0.463 77 P HA 0.204 nan 4.420 nan 0.000 0.276 77 P C -0.511 176.793 177.300 0.007 0.000 1.230 77 P CA -0.032 63.072 63.100 0.007 0.000 0.776 77 P CB 0.945 32.648 31.700 0.004 0.000 0.888 78 L N 3.245 124.471 121.223 0.005 0.000 2.242 78 L HA 0.634 4.974 4.340 -0.001 0.000 0.261 78 L C 0.875 177.751 176.870 0.009 0.000 1.052 78 L CA -1.134 53.708 54.840 0.003 0.000 0.972 78 L CB 0.923 42.973 42.059 -0.015 0.000 1.562 78 L HN 0.190 nan 8.230 nan 0.000 0.509 79 R N 0.716 121.234 120.500 0.030 0.000 2.718 79 R HA 0.419 4.759 4.340 -0.001 0.000 0.266 79 R C -1.354 175.007 176.300 0.101 0.000 1.776 79 R CA -0.224 55.901 56.100 0.041 0.000 1.567 79 R CB 0.909 31.265 30.300 0.093 0.000 1.336 79 R HN 0.513 nan 8.270 nan 0.000 0.619 80 M N 2.161 121.775 119.600 0.023 0.000 2.246 80 M HA 0.161 4.640 4.480 -0.001 0.000 0.350 80 M C -0.527 175.840 176.300 0.111 0.000 1.406 80 M CA 0.595 55.920 55.300 0.041 0.000 1.089 80 M CB 0.152 32.702 32.600 -0.083 0.000 1.782 80 M HN 0.094 nan 8.290 nan 0.000 0.457 81 F N 4.688 124.586 119.950 -0.086 0.000 2.335 81 F HA 0.429 4.957 4.527 0.002 0.000 0.365 81 F C 0.047 175.817 175.800 -0.049 0.000 1.122 81 F CA -0.459 57.511 58.000 -0.049 0.000 1.151 81 F CB 0.066 39.040 39.000 -0.044 0.000 1.282 81 F HN 0.425 nan 8.300 nan 0.000 0.513 82 L N 2.063 123.340 121.223 0.091 0.000 2.400 82 L HA 0.839 5.178 4.340 -0.001 0.000 0.264 82 L C 1.029 177.938 176.870 0.065 0.000 1.061 82 L CA -0.753 54.127 54.840 0.067 0.000 0.799 82 L CB 0.642 42.730 42.059 0.049 0.000 1.240 82 L HN 0.735 nan 8.230 nan 0.000 0.461 83 G N 0.843 109.681 108.800 0.063 0.000 2.692 83 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 83 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 83 G C -2.002 172.933 174.900 0.060 0.000 1.340 83 G CA -0.055 45.073 45.100 0.047 0.000 0.896 83 G HN 0.569 nan 8.290 nan 0.000 0.570 84 P HA 0.057 nan 4.420 nan 0.000 0.221 84 P C 0.824 178.143 177.300 0.031 0.000 1.155 84 P CA 0.992 64.108 63.100 0.027 0.000 0.812 84 P CB 0.115 31.840 31.700 0.041 0.000 0.801 85 K N 0.310 120.738 120.400 0.048 0.000 2.276 85 K HA 0.178 4.498 4.320 -0.001 0.000 0.259 85 K C 0.550 177.187 176.600 0.062 0.000 1.001 85 K CA 0.380 56.699 56.287 0.054 0.000 0.927 85 K CB 0.208 32.745 32.500 0.061 0.000 0.969 85 K HN 0.099 nan 8.250 nan 0.000 0.490 86 Q N 1.336 121.177 119.800 0.068 0.000 2.359 86 Q HA 0.390 4.729 4.340 -0.001 0.000 0.274 86 Q C -1.053 175.003 176.000 0.093 0.000 1.074 86 Q CA -0.892 54.958 55.803 0.078 0.000 0.810 86 Q CB 1.583 30.360 28.738 0.064 0.000 1.342 86 Q HN 0.177 nan 8.270 nan 0.000 0.427 87 L N 0.225 121.511 121.223 0.106 0.000 2.558 87 L HA 0.632 4.972 4.340 -0.001 0.000 0.260 87 L C 0.519 177.463 176.870 0.123 0.000 1.130 87 L CA -0.642 54.273 54.840 0.126 0.000 1.049 87 L CB 0.485 42.610 42.059 0.110 0.000 1.758 87 L HN 0.789 nan 8.230 nan 0.000 0.555 88 T N -1.537 113.100 114.554 0.139 0.000 3.410 88 T HA 0.324 4.674 4.350 -0.001 0.000 0.328 88 T C -0.500 174.297 174.700 0.160 0.000 1.567 88 T CA -0.266 61.906 62.100 0.119 0.000 1.626 88 T CB -0.226 68.693 68.868 0.084 0.000 0.939 88 T HN 0.197 nan 8.240 nan 0.000 0.656 89 F N 2.652 122.607 119.950 0.007 0.000 2.412 89 F HA 0.420 4.947 4.527 0.001 0.000 0.348 89 F C 1.107 176.902 175.800 -0.007 0.000 1.102 89 F CA -0.873 57.115 58.000 -0.019 0.000 1.196 89 F CB 0.260 39.221 39.000 -0.065 0.000 1.144 89 F HN 0.747 nan 8.300 nan 0.000 0.541 90 E N 3.471 123.358 120.200 -0.521 0.000 2.791 90 E HA -0.259 4.091 4.350 -0.001 0.000 0.271 90 E C 1.094 177.552 176.600 -0.236 0.000 1.044 90 E CA 0.681 56.736 56.400 -0.576 0.000 0.814 90 E CB -1.452 27.677 29.700 -0.952 0.000 1.400 90 E HN 1.288 nan 8.360 nan 0.000 0.423 91 G N -0.223 108.515 108.800 -0.103 0.000 2.550 91 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.233 91 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.233 91 G C 0.409 175.284 174.900 -0.041 0.000 1.170 91 G CA 0.865 45.934 45.100 -0.052 0.000 0.693 91 G HN 0.258 nan 8.290 nan 0.000 0.512 92 K N 2.584 122.943 120.400 -0.069 0.000 2.126 92 K HA 0.441 4.760 4.320 -0.001 0.000 0.257 92 K C -1.868 174.727 176.600 -0.007 0.000 1.007 92 K CA -1.231 55.034 56.287 -0.038 0.000 0.928 92 K CB 1.118 33.589 32.500 -0.048 0.000 1.013 92 K HN 0.249 nan 8.250 nan 0.000 0.473 93 P HA 0.084 nan 4.420 nan 0.000 0.274 93 P C -1.290 176.050 177.300 0.067 0.000 1.260 93 P CA -0.274 62.854 63.100 0.047 0.000 0.793 93 P CB 0.778 32.502 31.700 0.041 0.000 1.048 94 A N 0.348 123.227 122.820 0.097 0.000 2.589 94 A HA 0.580 4.899 4.320 -0.001 0.000 0.296 94 A C -1.088 176.576 177.584 0.133 0.000 1.062 94 A CA -0.668 51.447 52.037 0.130 0.000 0.686 94 A CB 0.549 19.655 19.000 0.176 0.000 1.282 94 A HN 0.352 nan 8.150 nan 0.000 0.404 95 L N 1.270 122.583 121.223 0.150 0.000 2.375 95 L HA 0.466 4.806 4.340 -0.001 0.000 0.271 95 L C 0.855 177.829 176.870 0.173 0.000 1.107 95 L CA -0.275 54.645 54.840 0.134 0.000 0.806 95 L CB 1.003 43.128 42.059 0.110 0.000 1.146 95 L HN 0.834 nan 8.230 nan 0.000 0.447 96 E N 2.415 122.694 120.200 0.132 0.000 2.360 96 E HA 0.170 4.519 4.350 -0.001 0.000 0.269 96 E C -1.060 175.618 176.600 0.130 0.000 1.022 96 E CA -0.439 56.045 56.400 0.140 0.000 0.887 96 E CB 0.899 30.656 29.700 0.095 0.000 0.990 96 E HN 0.477 nan 8.360 nan 0.000 0.426 97 L N 6.841 128.152 121.223 0.146 0.000 2.276 97 L HA 0.269 4.609 4.340 -0.001 0.000 0.286 97 L C 0.701 177.551 176.870 -0.034 0.000 1.061 97 L CA -0.201 54.648 54.840 0.015 0.000 0.807 97 L CB 0.687 42.689 42.059 -0.094 0.000 1.177 97 L HN 0.735 nan 8.230 nan 0.000 0.429 98 I N 1.467 122.013 120.570 -0.040 0.000 4.154 98 I HA 0.434 4.603 4.170 -0.001 0.000 0.334 98 I C 0.140 176.161 176.117 -0.161 0.000 1.371 98 I CA -0.359 60.896 61.300 -0.075 0.000 1.110 98 I CB 0.373 38.362 38.000 -0.018 0.000 1.085 98 I HN 0.651 nan 8.210 nan 0.000 0.398 99 R N 2.348 122.737 120.500 -0.186 0.000 2.824 99 R HA 0.584 4.924 4.340 -0.001 0.000 0.267 99 R C -2.037 174.154 176.300 -0.182 0.000 1.035 99 R CA -0.556 55.373 56.100 -0.285 0.000 0.887 99 R CB 1.395 31.365 30.300 -0.550 0.000 1.262 99 R HN 0.371 nan 8.270 nan 0.000 0.487 100 M N 1.251 120.749 119.600 -0.171 0.000 2.373 100 M HA 0.530 5.010 4.480 -0.001 0.000 0.290 100 M C -1.843 174.423 176.300 -0.058 0.000 1.143 100 M CA -1.012 54.249 55.300 -0.065 0.000 0.949 100 M CB 2.343 34.864 32.600 -0.130 0.000 1.756 100 M HN 0.174 nan 8.290 nan 0.000 0.494 101 V N 1.334 121.256 119.914 0.014 0.000 2.735 101 V HA 0.448 4.568 4.120 -0.001 0.000 0.310 101 V C -0.107 175.995 176.094 0.013 0.000 1.061 101 V CA -0.564 61.739 62.300 0.005 0.000 0.913 101 V CB 2.205 34.050 31.823 0.037 0.000 1.005 101 V HN 0.945 nan 8.190 nan 0.000 0.428 102 E N 0.937 121.137 120.200 0.001 0.000 2.404 102 E HA 0.148 4.498 4.350 -0.001 0.000 0.261 102 E C -0.738 175.869 176.600 0.012 0.000 1.074 102 E CA -0.248 56.155 56.400 0.005 0.000 0.917 102 E CB 0.899 30.600 29.700 0.002 0.000 0.965 102 E HN 0.700 nan 8.360 nan 0.000 0.433 103 c N 2.518 121.124 118.600 0.011 0.000 2.499 103 c HA 0.040 4.609 4.570 -0.001 0.000 0.386 103 c C 1.952 176.047 174.090 0.008 0.000 1.293 103 c CA -0.242 56.094 56.329 0.011 0.000 1.884 103 c CB -0.117 42.397 42.510 0.007 0.000 2.509 103 c HN 0.794 nan 8.230 nan 0.000 0.566 104 S N 2.754 118.459 115.700 0.008 0.000 2.377 104 S HA 0.361 4.831 4.470 -0.001 0.000 0.223 104 S C 0.826 175.429 174.600 0.004 0.000 1.030 104 S CA 0.581 58.784 58.200 0.006 0.000 0.970 104 S CB -0.041 63.163 63.200 0.006 0.000 0.830 104 S HN 1.286 nan 8.310 nan 0.000 0.473 105 G N 0.783 109.585 108.800 0.005 0.000 2.317 105 G HA2 0.293 4.253 3.960 -0.001 0.000 0.293 105 G HA3 0.293 4.253 3.960 -0.001 0.000 0.293 105 G C -0.049 174.853 174.900 0.002 0.000 1.287 105 G CA -0.111 44.990 45.100 0.003 0.000 0.850 105 G HN 0.047 nan 8.290 nan 0.000 0.515 106 K N 0.065 120.466 120.400 0.001 0.000 2.228 106 K HA -0.227 4.093 4.320 -0.001 0.000 0.205 106 K C 2.083 178.683 176.600 -0.000 0.000 1.045 106 K CA 2.651 58.938 56.287 -0.000 0.000 0.931 106 K CB -0.244 32.256 32.500 -0.000 0.000 0.727 106 K HN 0.436 nan 8.250 nan 0.000 0.458 107 Q N 1.327 121.128 119.800 0.001 0.000 1.993 107 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 107 Q C 1.856 177.857 176.000 0.002 0.000 0.984 107 Q CA 2.231 58.035 55.803 0.002 0.000 0.837 107 Q CB -0.338 28.402 28.738 0.003 0.000 0.902 107 Q HN 0.651 nan 8.270 nan 0.000 0.423 108 D N -1.765 118.638 120.400 0.005 0.000 2.354 108 D HA -0.002 4.638 4.640 -0.001 0.000 0.209 108 D C -0.238 176.064 176.300 0.004 0.000 1.015 108 D CA 0.102 54.107 54.000 0.009 0.000 0.867 108 D CB -0.001 40.810 40.800 0.018 0.000 0.933 108 D HN 0.106 nan 8.370 nan 0.000 0.520 109 c N 2.800 121.401 118.600 0.001 0.000 2.534 109 c HA 0.511 5.080 4.570 -0.001 0.000 0.309 109 c C -2.431 171.655 174.090 -0.006 0.000 1.072 109 c CA -1.034 55.292 56.329 -0.004 0.000 1.441 109 c CB 1.249 43.759 42.510 0.000 0.000 1.906 109 c HN 0.267 nan 8.230 nan 0.000 0.429 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 110 P CB 0.000 31.694 31.700 -0.010 0.000 0.726