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 1lqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 2.085 123.310 121.223 0.004 0.000 2.452 2 L HA 0.346 4.688 4.340 0.003 0.000 0.267 2 L C 0.964 177.838 176.870 0.007 0.000 1.188 2 L CA 0.552 55.394 54.840 0.004 0.000 0.821 2 L CB 0.673 42.730 42.059 -0.002 0.000 1.102 2 L HN 0.760 nan 8.230 nan 0.000 0.470 3 T N -2.536 112.025 114.554 0.011 0.000 2.985 3 T HA 0.506 4.858 4.350 0.003 0.000 0.254 3 T C 0.547 175.258 174.700 0.019 0.000 1.021 3 T CA 0.176 62.285 62.100 0.016 0.000 0.957 3 T CB 0.723 69.604 68.868 0.021 0.000 1.047 3 T HN 0.923 nan 8.240 nan 0.000 0.511 4 G N 1.000 109.809 108.800 0.016 0.000 2.350 4 G HA2 0.344 4.306 3.960 0.003 0.000 0.282 4 G HA3 0.344 4.306 3.960 0.003 0.000 0.282 4 G C -2.100 172.807 174.900 0.013 0.000 1.314 4 G CA -0.744 44.368 45.100 0.020 0.000 0.915 4 G HN 0.421 nan 8.290 nan 0.000 0.499 5 L N 1.653 122.889 121.223 0.021 0.000 2.319 5 L HA 0.457 4.799 4.340 0.003 0.000 0.280 5 L C 1.454 178.347 176.870 0.038 0.000 1.099 5 L CA -0.140 54.705 54.840 0.007 0.000 0.828 5 L CB 0.893 42.962 42.059 0.018 0.000 1.150 5 L HN 0.712 nan 8.230 nan 0.000 0.442 6 N N 2.825 121.527 118.700 0.004 0.000 2.278 6 N HA -0.004 4.738 4.740 0.003 0.000 0.181 6 N C -0.425 175.209 175.510 0.206 0.000 1.023 6 N CA 0.647 53.765 53.050 0.114 0.000 0.862 6 N CB 0.330 38.873 38.487 0.093 0.000 1.003 6 N HN 0.815 nan 8.380 nan 0.000 0.431 7 H N -1.396 117.621 119.070 -0.088 0.000 3.042 7 H HA 0.316 4.874 4.556 0.003 0.000 0.346 7 H C -1.790 173.391 175.328 -0.246 0.000 1.294 7 H CA -0.852 55.044 56.048 -0.253 0.000 1.141 7 H CB 0.870 30.093 29.762 -0.899 0.000 1.872 7 H HN -0.026 nan 8.280 nan 0.000 0.541 8 L N 1.554 122.701 121.223 -0.126 0.000 2.305 8 L HA 0.496 4.838 4.340 0.003 0.000 0.284 8 L C -0.747 175.995 176.870 -0.213 0.000 1.013 8 L CA 0.126 54.845 54.840 -0.203 0.000 0.819 8 L CB 1.792 43.733 42.059 -0.195 0.000 1.227 8 L HN 0.778 nan 8.230 nan 0.000 0.417 9 T N 6.540 120.966 114.554 -0.214 0.000 2.792 9 T HA 0.593 4.945 4.350 0.003 0.000 0.280 9 T C -0.425 174.112 174.700 -0.272 0.000 0.990 9 T CA -0.288 61.696 62.100 -0.193 0.000 0.960 9 T CB 0.791 69.604 68.868 -0.092 0.000 0.939 9 T HN 0.444 nan 8.240 nan 0.000 0.439 10 L N 2.591 123.626 121.223 -0.314 0.000 2.322 10 L HA 0.693 5.035 4.340 0.003 0.000 0.281 10 L C 0.607 177.344 176.870 -0.222 0.000 1.014 10 L CA -1.297 53.312 54.840 -0.385 0.000 0.815 10 L CB 1.410 43.125 42.059 -0.572 0.000 1.247 10 L HN 0.659 nan 8.230 nan 0.000 0.421 11 A N 3.452 126.145 122.820 -0.211 0.000 2.488 11 A HA 0.513 4.835 4.320 0.003 0.000 0.249 11 A C -0.140 177.391 177.584 -0.088 0.000 1.083 11 A CA -0.258 51.585 52.037 -0.324 0.000 0.768 11 A CB 0.307 18.789 19.000 -0.864 0.000 1.017 11 A HN 0.606 nan 8.150 nan 0.000 0.496 12 V N -0.051 119.842 119.914 -0.036 0.000 2.638 12 V HA 0.734 4.856 4.120 0.003 0.000 0.306 12 V C 0.568 176.715 176.094 0.088 0.000 1.052 12 V CA -0.093 62.270 62.300 0.104 0.000 0.885 12 V CB 0.898 32.755 31.823 0.057 0.000 0.999 12 V HN 1.308 nan 8.190 nan 0.000 0.424 13 A N 2.603 125.516 122.820 0.154 0.000 1.970 13 A HA 0.103 4.424 4.320 0.003 0.000 0.216 13 A C 1.001 178.606 177.584 0.035 0.000 1.170 13 A CA 1.591 53.685 52.037 0.094 0.000 0.645 13 A CB -0.224 18.825 19.000 0.082 0.000 0.816 13 A HN 0.968 nan 8.150 nan 0.000 0.447 14 D N -0.349 120.069 120.400 0.031 0.000 2.408 14 D HA 0.299 4.941 4.640 0.003 0.000 0.261 14 D C 0.616 176.920 176.300 0.007 0.000 1.190 14 D CA -0.509 53.498 54.000 0.012 0.000 0.910 14 D CB 0.976 41.786 40.800 0.017 0.000 1.097 14 D HN 0.018 nan 8.370 nan 0.000 0.522 15 L N 6.119 127.326 121.223 -0.027 0.000 2.017 15 L HA 0.097 4.439 4.340 0.003 0.000 0.208 15 L C -1.063 175.794 176.870 -0.021 0.000 1.073 15 L CA 1.834 56.642 54.840 -0.054 0.000 0.745 15 L CB -1.027 40.954 42.059 -0.131 0.000 0.894 15 L HN 0.267 nan 8.230 nan 0.000 0.432 16 P HA -0.141 nan 4.420 nan 0.000 0.215 16 P C 1.559 178.890 177.300 0.051 0.000 1.153 16 P CA 2.069 65.177 63.100 0.014 0.000 0.853 16 P CB -0.251 31.456 31.700 0.012 0.000 0.788 17 A N -0.539 122.314 122.820 0.055 0.000 1.902 17 A HA -0.152 4.170 4.320 0.003 0.000 0.217 17 A C 2.373 180.038 177.584 0.134 0.000 1.181 17 A CA 2.121 54.210 52.037 0.086 0.000 0.623 17 A CB -1.482 17.556 19.000 0.064 0.000 0.818 17 A HN 0.144 nan 8.150 nan 0.000 0.443 18 S N -0.246 115.529 115.700 0.124 0.000 2.387 18 S HA -0.048 4.424 4.470 0.003 0.000 0.226 18 S C 1.778 176.556 174.600 0.296 0.000 1.026 18 S CA 1.205 59.537 58.200 0.220 0.000 0.972 18 S CB -0.456 62.859 63.200 0.192 0.000 0.814 18 S HN 0.536 nan 8.310 nan 0.000 0.477 19 I N 1.894 122.562 120.570 0.164 0.000 2.163 19 I HA -0.263 3.909 4.170 0.003 0.000 0.243 19 I C 2.718 178.942 176.117 0.178 0.000 1.085 19 I CA 1.298 62.686 61.300 0.147 0.000 1.347 19 I CB -0.486 37.555 38.000 0.068 0.000 1.044 19 I HN 0.275 nan 8.210 nan 0.000 0.408 20 A N 0.328 123.241 122.820 0.155 0.000 1.933 20 A HA -0.249 4.073 4.320 0.003 0.000 0.218 20 A C 2.245 179.924 177.584 0.158 0.000 1.175 20 A CA 1.425 53.544 52.037 0.136 0.000 0.628 20 A CB -0.970 18.102 19.000 0.119 0.000 0.814 20 A HN 0.459 nan 8.150 nan 0.000 0.444 21 F N -0.770 119.199 119.950 0.032 0.000 2.075 21 F HA -0.196 4.333 4.527 0.003 0.000 0.297 21 F C 2.160 177.893 175.800 -0.112 0.000 1.113 21 F CA 1.958 59.922 58.000 -0.061 0.000 1.218 21 F CB -0.377 38.552 39.000 -0.119 0.000 0.984 21 F HN 0.302 nan 8.300 nan 0.000 0.472 22 Y N -0.009 120.428 120.300 0.228 0.000 2.200 22 Y HA -0.157 4.395 4.550 0.002 0.000 0.290 22 Y C 2.783 178.739 175.900 0.094 0.000 1.137 22 Y CA 1.828 59.943 58.100 0.024 0.000 1.163 22 Y CB -0.569 37.720 38.460 -0.285 0.000 0.988 22 Y HN -0.010 nan 8.280 nan 0.000 0.518 23 R N 0.380 121.016 120.500 0.226 0.000 2.061 23 R HA -0.151 4.191 4.340 0.003 0.000 0.230 23 R C 1.326 177.688 176.300 0.103 0.000 1.140 23 R CA 2.157 58.372 56.100 0.191 0.000 0.940 23 R CB -0.199 30.190 30.300 0.148 0.000 0.839 23 R HN 0.236 nan 8.270 nan 0.000 0.429 24 D N 0.128 120.549 120.400 0.036 0.000 2.216 24 D HA -0.050 4.592 4.640 0.003 0.000 0.208 24 D C 1.904 178.138 176.300 -0.111 0.000 0.960 24 D CA 0.578 54.567 54.000 -0.018 0.000 0.861 24 D CB 0.152 40.947 40.800 -0.009 0.000 0.985 24 D HN 0.208 nan 8.370 nan 0.000 0.493 25 L N -0.072 121.010 121.223 -0.236 0.000 2.202 25 L HA 0.027 4.369 4.340 0.003 0.000 0.205 25 L C 1.508 178.237 176.870 -0.235 0.000 1.083 25 L CA 0.644 55.247 54.840 -0.394 0.000 0.790 25 L CB 0.072 41.674 42.059 -0.761 0.000 0.942 25 L HN 0.049 nan 8.230 nan 0.000 0.452 26 L N -0.896 120.258 121.223 -0.114 0.000 2.616 26 L HA 0.302 4.644 4.340 0.003 0.000 0.229 26 L C 1.376 178.347 176.870 0.170 0.000 1.110 26 L CA 0.768 55.685 54.840 0.128 0.000 0.884 26 L CB -0.127 42.080 42.059 0.247 0.000 1.115 26 L HN 0.335 nan 8.230 nan 0.000 0.481 27 G N -1.006 107.877 108.800 0.139 0.000 2.143 27 G HA2 -0.316 3.646 3.960 0.003 0.000 0.248 27 G HA3 -0.316 3.646 3.960 0.003 0.000 0.248 27 G C 0.286 175.241 174.900 0.091 0.000 0.991 27 G CA -0.188 44.962 45.100 0.083 0.000 0.689 27 G HN 0.122 nan 8.290 nan 0.000 0.522 28 F N 0.287 120.258 119.950 0.035 0.000 2.496 28 F HA 0.435 4.964 4.527 0.004 0.000 0.344 28 F C 1.326 177.162 175.800 0.060 0.000 1.155 28 F CA -0.080 57.953 58.000 0.055 0.000 1.302 28 F CB 0.563 39.623 39.000 0.101 0.000 1.159 28 F HN 0.146 nan 8.300 nan 0.000 0.595 29 R N 2.690 123.315 120.500 0.208 0.000 2.254 29 R HA 0.421 4.763 4.340 0.003 0.000 0.318 29 R C -1.137 175.275 176.300 0.186 0.000 1.031 29 R CA -0.981 55.210 56.100 0.151 0.000 0.905 29 R CB 0.605 30.956 30.300 0.086 0.000 1.050 29 R HN 0.606 nan 8.270 nan 0.000 0.456 30 L N 4.692 126.008 121.223 0.155 0.000 2.369 30 L HA 0.132 4.474 4.340 0.003 0.000 0.279 30 L C 0.474 177.423 176.870 0.132 0.000 1.108 30 L CA 0.684 55.614 54.840 0.150 0.000 0.852 30 L CB 1.016 43.147 42.059 0.120 0.000 1.169 30 L HN 0.759 nan 8.230 nan 0.000 0.452 31 E N 4.302 124.597 120.200 0.158 0.000 2.201 31 E HA 0.361 4.713 4.350 0.003 0.000 0.193 31 E C -0.057 176.632 176.600 0.149 0.000 0.957 31 E CA 0.754 57.232 56.400 0.130 0.000 0.858 31 E CB 0.520 30.289 29.700 0.115 0.000 0.816 31 E HN 0.679 nan 8.360 nan 0.000 0.475 32 A N 0.637 123.580 122.820 0.206 0.000 2.604 32 A HA 0.694 5.016 4.320 0.003 0.000 0.295 32 A C -1.079 176.620 177.584 0.191 0.000 1.067 32 A CA -0.645 51.508 52.037 0.194 0.000 0.683 32 A CB 1.976 21.115 19.000 0.232 0.000 1.281 32 A HN 0.029 nan 8.150 nan 0.000 0.407 33 R N 0.358 120.969 120.500 0.185 0.000 2.698 33 R HA 0.681 5.023 4.340 0.003 0.000 0.275 33 R C -1.552 174.905 176.300 0.261 0.000 1.001 33 R CA -0.484 55.696 56.100 0.132 0.000 0.896 33 R CB 1.522 31.840 30.300 0.030 0.000 1.218 33 R HN 1.143 nan 8.270 nan 0.000 0.462 34 W N 2.646 123.886 121.300 -0.101 0.000 3.179 34 W HA 0.373 5.034 4.660 0.002 0.000 0.372 34 W C 0.294 176.779 176.519 -0.057 0.000 1.137 34 W CA -0.272 57.030 57.345 -0.073 0.000 1.100 34 W CB 0.122 29.531 29.460 -0.085 0.000 1.503 34 W HN 0.586 nan 8.180 nan 0.000 0.601 35 D N -0.487 119.945 120.400 0.053 0.000 2.264 35 D HA -0.185 4.456 4.640 0.003 0.000 0.208 35 D C 1.161 177.297 176.300 -0.272 0.000 0.966 35 D CA 1.383 55.334 54.000 -0.081 0.000 0.864 35 D CB -0.218 40.605 40.800 0.040 0.000 0.933 35 D HN 0.391 nan 8.370 nan 0.000 0.499 36 Q N -0.086 119.369 119.800 -0.574 0.000 2.155 36 Q HA 0.475 4.817 4.340 0.003 0.000 0.220 36 Q C 0.510 175.894 176.000 -1.027 0.000 0.819 36 Q CA 0.098 55.583 55.803 -0.530 0.000 1.032 36 Q CB 1.788 30.468 28.738 -0.097 0.000 1.151 36 Q HN 0.382 nan 8.270 nan 0.000 0.487 37 G N -0.259 107.474 108.800 -1.777 0.000 2.342 37 G HA2 0.641 4.603 3.960 0.003 0.000 0.297 37 G HA3 0.641 4.603 3.960 0.003 0.000 0.297 37 G C -1.913 172.082 174.900 -1.508 0.000 1.313 37 G CA -0.026 44.066 45.100 -1.680 0.000 0.830 37 G HN 0.141 nan 8.290 nan 0.000 0.506 38 A N -0.965 121.349 122.820 -0.843 0.000 2.594 38 A HA 0.822 5.143 4.320 0.003 0.000 0.295 38 A C -1.865 175.720 177.584 0.002 0.000 1.071 38 A CA -0.636 51.222 52.037 -0.299 0.000 0.685 38 A CB 1.097 20.011 19.000 -0.144 0.000 1.285 38 A HN 0.941 nan 8.150 nan 0.000 0.405 39 Y N 0.913 121.405 120.300 0.320 0.000 2.335 39 Y HA 0.621 5.174 4.550 0.005 0.000 0.338 39 Y C -0.410 175.640 175.900 0.249 0.000 0.977 39 Y CA -0.791 57.529 58.100 0.367 0.000 1.114 39 Y CB 1.727 40.438 38.460 0.420 0.000 1.182 39 Y HN 0.547 nan 8.280 nan 0.000 0.463 40 L N 2.417 123.903 121.223 0.440 0.000 2.309 40 L HA 0.593 4.935 4.340 0.003 0.000 0.261 40 L C -0.765 176.361 176.870 0.427 0.000 1.021 40 L CA -0.890 54.166 54.840 0.360 0.000 0.823 40 L CB 2.394 44.629 42.059 0.294 0.000 1.366 40 L HN 0.567 nan 8.230 nan 0.000 0.423 41 E N 0.973 121.389 120.200 0.360 0.000 2.292 41 E HA 0.654 5.006 4.350 0.003 0.000 0.272 41 E C -1.971 174.668 176.600 0.064 0.000 0.881 41 E CA -0.740 55.805 56.400 0.241 0.000 0.754 41 E CB 2.469 32.231 29.700 0.104 0.000 1.201 41 E HN 0.497 nan 8.360 nan 0.000 0.425 42 L N 5.098 126.238 121.223 -0.139 0.000 2.415 42 L HA 0.625 4.967 4.340 0.003 0.000 0.268 42 L C 0.242 177.001 176.870 -0.186 0.000 0.984 42 L CA 0.812 55.383 54.840 -0.448 0.000 0.853 42 L CB 1.144 42.424 42.059 -1.298 0.000 1.215 42 L HN 0.822 nan 8.230 nan 0.000 0.419 43 G N 3.429 112.163 108.800 -0.111 0.000 2.583 43 G HA2 -0.388 3.574 3.960 0.003 0.000 0.292 43 G HA3 -0.388 3.574 3.960 0.003 0.000 0.292 43 G C 0.730 175.629 174.900 -0.001 0.000 1.203 43 G CA 0.679 45.754 45.100 -0.041 0.000 0.987 43 G HN 1.454 nan 8.290 nan 0.000 0.554 44 S N -0.335 115.384 115.700 0.031 0.000 2.558 44 S HA 0.429 4.901 4.470 0.003 0.000 0.217 44 S C 1.071 175.740 174.600 0.115 0.000 0.975 44 S CA 1.091 59.327 58.200 0.060 0.000 0.912 44 S CB 0.227 63.463 63.200 0.061 0.000 0.776 44 S HN 1.500 nan 8.310 nan 0.000 0.526 45 L N 2.866 124.168 121.223 0.131 0.000 2.418 45 L HA 0.418 4.760 4.340 0.003 0.000 0.274 45 L C -0.462 176.601 176.870 0.321 0.000 1.135 45 L CA -0.540 54.434 54.840 0.223 0.000 0.870 45 L CB 0.080 42.291 42.059 0.253 0.000 1.154 45 L HN 0.491 nan 8.230 nan 0.000 0.462 46 W N 7.835 129.209 121.300 0.124 0.000 2.342 46 W HA 0.404 5.066 4.660 0.002 0.000 0.310 46 W C -1.516 175.092 176.519 0.149 0.000 1.128 46 W CA -1.373 56.039 57.345 0.112 0.000 1.322 46 W CB 0.801 30.291 29.460 0.050 0.000 1.251 46 W HN 0.501 nan 8.180 nan 0.000 0.439 47 L N 8.481 129.957 121.223 0.421 0.000 2.282 47 L HA 0.448 4.790 4.340 0.003 0.000 0.288 47 L C -0.685 176.257 176.870 0.119 0.000 1.033 47 L CA -0.398 54.520 54.840 0.129 0.000 0.807 47 L CB 1.147 43.211 42.059 0.008 0.000 1.209 47 L HN 0.488 nan 8.230 nan 0.000 0.423 48 C N 6.683 125.943 119.300 -0.067 0.000 2.351 48 C HA 0.620 5.082 4.460 0.003 0.000 0.326 48 C C -0.424 174.512 174.990 -0.091 0.000 1.272 48 C CA -0.985 58.075 59.018 0.071 0.000 1.650 48 C CB 0.004 27.785 27.740 0.069 0.000 2.257 48 C HN 0.802 nan 8.230 nan 0.000 0.505 49 L N 5.891 127.050 121.223 -0.106 0.000 2.272 49 L HA 0.426 4.767 4.340 0.003 0.000 0.289 49 L C 0.202 176.947 176.870 -0.208 0.000 1.032 49 L CA 0.149 54.878 54.840 -0.185 0.000 0.810 49 L CB 1.509 43.456 42.059 -0.186 0.000 1.205 49 L HN 0.679 nan 8.230 nan 0.000 0.422 50 S N 3.138 118.736 115.700 -0.170 0.000 2.474 50 S HA 0.375 4.846 4.470 0.003 0.000 0.321 50 S C -0.133 174.371 174.600 -0.161 0.000 1.080 50 S CA -0.646 57.458 58.200 -0.160 0.000 1.106 50 S CB 1.318 64.468 63.200 -0.084 0.000 0.984 50 S HN 0.513 nan 8.310 nan 0.000 0.464 51 R N 2.425 122.807 120.500 -0.196 0.000 2.449 51 R HA 0.116 4.458 4.340 0.003 0.000 0.296 51 R C -0.258 175.991 176.300 -0.084 0.000 1.047 51 R CA 0.355 56.370 56.100 -0.141 0.000 1.018 51 R CB 0.295 30.489 30.300 -0.177 0.000 0.962 51 R HN 0.695 nan 8.270 nan 0.000 0.428 52 E N 5.810 125.982 120.200 -0.047 0.000 3.074 52 E HA 0.206 4.558 4.350 0.003 0.000 0.287 52 E C -2.218 174.407 176.600 0.043 0.000 1.194 52 E CA -1.824 54.568 56.400 -0.014 0.000 0.836 52 E CB 1.303 30.967 29.700 -0.060 0.000 1.468 52 E HN 0.504 nan 8.360 nan 0.000 0.383 53 P HA -0.158 nan 4.420 nan 0.000 0.219 53 P C 0.946 178.274 177.300 0.046 0.000 1.146 53 P CA 0.790 63.908 63.100 0.030 0.000 0.808 53 P CB 0.324 32.029 31.700 0.009 0.000 0.779 54 Q N -2.408 117.425 119.800 0.055 0.000 2.320 54 Q HA 0.056 4.398 4.340 0.003 0.000 0.201 54 Q C -0.040 176.012 176.000 0.087 0.000 0.910 54 Q CA -0.390 55.443 55.803 0.050 0.000 0.946 54 Q CB -0.919 27.839 28.738 0.034 0.000 1.062 54 Q HN 0.312 nan 8.270 nan 0.000 0.503 55 Y N -0.012 120.272 120.300 -0.028 0.000 2.620 55 Y HA 0.248 4.799 4.550 0.002 0.000 0.330 55 Y C 1.330 177.199 175.900 -0.052 0.000 1.186 55 Y CA 0.552 58.630 58.100 -0.036 0.000 1.467 55 Y CB 0.730 39.172 38.460 -0.029 0.000 1.262 55 Y HN 0.057 nan 8.280 nan 0.000 0.550 56 G N 3.121 111.624 108.800 -0.494 0.000 3.393 56 G HA2 0.447 4.409 3.960 0.003 0.000 0.255 56 G HA3 0.447 4.409 3.960 0.003 0.000 0.255 56 G C 0.397 174.860 174.900 -0.727 0.000 1.097 56 G CA 0.186 45.003 45.100 -0.471 0.000 0.780 56 G HN 1.333 nan 8.290 nan 0.000 0.540 57 G N 0.367 108.243 108.800 -1.540 0.000 2.707 57 G HA2 0.003 3.965 3.960 0.003 0.000 0.686 57 G HA3 0.003 3.965 3.960 0.003 0.000 0.686 57 G C -2.671 171.843 174.900 -0.643 0.000 1.315 57 G CA -0.498 43.951 45.100 -1.085 0.000 0.832 57 G HN 0.290 nan 8.290 nan 0.000 0.573 58 P HA 0.556 nan 4.420 nan 0.000 0.276 58 P C 0.534 177.751 177.300 -0.138 0.000 1.252 58 P CA 0.399 63.437 63.100 -0.105 0.000 0.802 58 P CB 0.644 32.314 31.700 -0.050 0.000 1.035 59 A N 1.093 123.862 122.820 -0.085 0.000 2.547 59 A HA 0.335 4.657 4.320 0.003 0.000 0.233 59 A C 0.700 178.208 177.584 -0.125 0.000 1.067 59 A CA 0.275 52.255 52.037 -0.095 0.000 0.763 59 A CB -0.773 18.184 19.000 -0.071 0.000 1.007 59 A HN 0.615 nan 8.150 nan 0.000 0.506 60 A N 2.316 125.062 122.820 -0.124 0.000 2.376 60 A HA 0.533 4.855 4.320 0.003 0.000 0.298 60 A C 0.021 177.508 177.584 -0.163 0.000 1.271 60 A CA 0.251 52.209 52.037 -0.133 0.000 0.926 60 A CB -0.635 18.307 19.000 -0.097 0.000 1.141 60 A HN 1.036 nan 8.150 nan 0.000 0.539 61 D N -0.124 120.160 120.400 -0.192 0.000 2.838 61 D HA 0.333 4.975 4.640 0.003 0.000 0.334 61 D C -0.368 175.836 176.300 -0.159 0.000 1.315 61 D CA -0.479 53.358 54.000 -0.271 0.000 0.917 61 D CB 0.132 40.799 40.800 -0.222 0.000 1.435 61 D HN 0.081 nan 8.370 nan 0.000 0.517 62 Y N -0.294 119.992 120.300 -0.023 0.000 2.511 62 Y HA 0.245 4.797 4.550 0.003 0.000 0.279 62 Y C 0.726 176.668 175.900 0.071 0.000 1.157 62 Y CA -0.162 57.975 58.100 0.062 0.000 1.300 62 Y CB -0.621 37.900 38.460 0.102 0.000 1.052 62 Y HN 0.263 nan 8.280 nan 0.000 0.529 63 T N 3.895 118.478 114.554 0.049 0.000 2.871 63 T HA 0.132 4.484 4.350 0.003 0.000 0.296 63 T C -0.092 174.458 174.700 -0.249 0.000 0.998 63 T CA 0.385 62.433 62.100 -0.087 0.000 1.162 63 T CB -0.297 68.508 68.868 -0.104 0.000 0.947 63 T HN 0.448 nan 8.240 nan 0.000 0.536 64 H N 0.861 119.654 119.070 -0.463 0.000 2.967 64 H HA 0.319 4.877 4.556 0.003 0.000 0.318 64 H C -2.037 172.906 175.328 -0.642 0.000 1.375 64 H CA -1.162 54.484 56.048 -0.671 0.000 1.132 64 H CB 0.682 30.363 29.762 -0.135 0.000 1.848 64 H HN 0.606 nan 8.280 nan 0.000 0.524 65 Y N 0.256 120.593 120.300 0.062 0.000 2.331 65 Y HA 0.674 5.226 4.550 0.003 0.000 0.334 65 Y C -0.014 175.706 175.900 -0.299 0.000 0.960 65 Y CA -0.918 57.088 58.100 -0.157 0.000 1.130 65 Y CB 2.146 40.509 38.460 -0.161 0.000 1.164 65 Y HN 0.858 nan 8.280 nan 0.000 0.458 66 A N 4.074 126.788 122.820 -0.176 0.000 2.330 66 A HA 0.855 5.177 4.320 0.003 0.000 0.327 66 A C -1.380 176.025 177.584 -0.298 0.000 1.155 66 A CA -0.628 51.303 52.037 -0.178 0.000 0.803 66 A CB 0.513 19.547 19.000 0.055 0.000 1.208 66 A HN 0.690 nan 8.150 nan 0.000 0.477 67 F N 1.087 121.209 119.950 0.287 0.000 2.480 67 F HA 0.586 5.115 4.527 0.003 0.000 0.329 67 F C 1.165 177.058 175.800 0.154 0.000 1.091 67 F CA -0.568 57.564 58.000 0.220 0.000 0.972 67 F CB 2.037 41.188 39.000 0.251 0.000 1.150 67 F HN 0.704 nan 8.300 nan 0.000 0.467 68 G N 1.809 110.770 108.800 0.269 0.000 2.476 68 G HA2 0.543 4.504 3.960 0.003 0.000 0.269 68 G HA3 0.543 4.504 3.960 0.003 0.000 0.269 68 G C -1.315 173.623 174.900 0.065 0.000 1.195 68 G CA -0.380 44.806 45.100 0.144 0.000 0.843 68 G HN 0.731 nan 8.290 nan 0.000 0.545 69 I N 0.017 120.600 120.570 0.021 0.000 2.841 69 I HA 0.614 4.785 4.170 0.003 0.000 0.298 69 I C 0.096 176.208 176.117 -0.009 0.000 1.304 69 I CA -1.095 60.190 61.300 -0.024 0.000 1.019 69 I CB 1.990 39.942 38.000 -0.079 0.000 1.282 69 I HN 0.740 nan 8.210 nan 0.000 0.432 70 A N 4.481 127.296 122.820 -0.008 0.000 2.407 70 A HA 0.575 4.896 4.320 0.003 0.000 0.248 70 A C 1.240 178.838 177.584 0.023 0.000 1.082 70 A CA 0.466 52.500 52.037 -0.005 0.000 0.785 70 A CB 0.837 19.835 19.000 -0.004 0.000 1.020 70 A HN 1.154 nan 8.150 nan 0.000 0.489 71 A N 2.168 124.986 122.820 -0.003 0.000 1.903 71 A HA -0.014 4.308 4.320 0.003 0.000 0.219 71 A C 2.323 179.945 177.584 0.063 0.000 1.191 71 A CA 2.723 54.765 52.037 0.008 0.000 0.638 71 A CB -1.108 17.877 19.000 -0.025 0.000 0.823 71 A HN 1.827 nan 8.150 nan 0.000 0.451 72 A N -1.047 121.797 122.820 0.040 0.000 2.121 72 A HA -0.086 4.236 4.320 0.003 0.000 0.218 72 A C 1.546 179.165 177.584 0.058 0.000 1.154 72 A CA 1.635 53.699 52.037 0.044 0.000 0.679 72 A CB -0.335 18.678 19.000 0.021 0.000 0.795 72 A HN 0.489 nan 8.150 nan 0.000 0.458 73 D N -1.780 118.659 120.400 0.065 0.000 2.354 73 D HA 0.041 4.683 4.640 0.003 0.000 0.209 73 D C 1.321 177.668 176.300 0.079 0.000 1.015 73 D CA 0.137 54.169 54.000 0.052 0.000 0.867 73 D CB -0.180 40.633 40.800 0.023 0.000 0.933 73 D HN 0.469 nan 8.370 nan 0.000 0.520 74 F N 2.504 122.450 119.950 -0.007 0.000 2.069 74 F HA -0.221 4.308 4.527 0.003 0.000 0.298 74 F C 2.258 178.071 175.800 0.021 0.000 1.113 74 F CA 1.858 59.864 58.000 0.010 0.000 1.214 74 F CB -0.155 38.846 39.000 0.000 0.000 0.978 74 F HN -0.047 nan 8.300 nan 0.000 0.474 75 A N 0.420 123.275 122.820 0.058 0.000 1.908 75 A HA -0.203 4.119 4.320 0.003 0.000 0.218 75 A C 2.323 179.798 177.584 -0.181 0.000 1.181 75 A CA 1.831 53.831 52.037 -0.061 0.000 0.627 75 A CB -0.788 18.255 19.000 0.072 0.000 0.818 75 A HN 0.482 nan 8.150 nan 0.000 0.445 76 R N -2.123 118.313 120.500 -0.108 0.000 2.081 76 R HA -0.097 4.245 4.340 0.003 0.000 0.235 76 R C 2.009 178.193 176.300 -0.193 0.000 1.131 76 R CA 1.569 57.597 56.100 -0.120 0.000 0.960 76 R CB -0.445 29.820 30.300 -0.057 0.000 0.856 76 R HN 0.625 nan 8.270 nan 0.000 0.436 77 F N 1.187 120.922 119.950 -0.359 0.000 2.075 77 F HA -0.186 4.342 4.527 0.003 0.000 0.297 77 F C 2.259 177.639 175.800 -0.699 0.000 1.113 77 F CA 1.542 59.274 58.000 -0.447 0.000 1.218 77 F CB -0.364 38.407 39.000 -0.382 0.000 0.984 77 F HN -0.010 nan 8.300 nan 0.000 0.472 78 A N 0.523 122.838 122.820 -0.842 0.000 1.908 78 A HA -0.139 4.183 4.320 0.003 0.000 0.218 78 A C 2.394 179.449 177.584 -0.881 0.000 1.181 78 A CA 2.017 53.230 52.037 -1.374 0.000 0.627 78 A CB -1.636 16.667 19.000 -1.162 0.000 0.818 78 A HN 0.549 nan 8.150 nan 0.000 0.445 79 A N -0.823 121.688 122.820 -0.516 0.000 1.902 79 A HA -0.221 4.100 4.320 0.003 0.000 0.217 79 A C 2.235 179.636 177.584 -0.306 0.000 1.181 79 A CA 1.835 53.685 52.037 -0.312 0.000 0.623 79 A CB -0.601 18.280 19.000 -0.198 0.000 0.818 79 A HN 0.696 nan 8.150 nan 0.000 0.443 80 Q N -0.807 118.765 119.800 -0.381 0.000 2.050 80 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 80 Q C 1.854 177.636 176.000 -0.363 0.000 0.980 80 Q CA 1.656 57.258 55.803 -0.335 0.000 0.840 80 Q CB -0.203 28.314 28.738 -0.367 0.000 0.898 80 Q HN 0.472 nan 8.270 nan 0.000 0.424 81 L N 0.667 121.530 121.223 -0.600 0.000 2.093 81 L HA -0.103 4.239 4.340 0.003 0.000 0.208 81 L C 2.523 179.317 176.870 -0.127 0.000 1.085 81 L CA 1.550 56.117 54.840 -0.454 0.000 0.755 81 L CB -0.423 41.226 42.059 -0.682 0.000 0.904 81 L HN 0.136 nan 8.230 nan 0.000 0.435 82 R N -0.768 119.649 120.500 -0.137 0.000 2.081 82 R HA -0.121 4.221 4.340 0.003 0.000 0.235 82 R C 2.255 178.561 176.300 0.010 0.000 1.131 82 R CA 1.286 57.397 56.100 0.018 0.000 0.960 82 R CB -0.594 29.705 30.300 -0.002 0.000 0.856 82 R HN 0.366 nan 8.270 nan 0.000 0.436 83 A N -0.056 122.741 122.820 -0.038 0.000 2.070 83 A HA -0.191 4.131 4.320 0.003 0.000 0.220 83 A C 1.660 179.257 177.584 0.022 0.000 1.159 83 A CA 1.406 53.433 52.037 -0.017 0.000 0.656 83 A CB -0.511 18.463 19.000 -0.043 0.000 0.800 83 A HN 0.414 nan 8.150 nan 0.000 0.453 84 H N -1.422 117.607 119.070 -0.069 0.000 2.539 84 H HA 0.334 4.891 4.556 0.003 0.000 0.269 84 H C 1.272 176.605 175.328 0.008 0.000 0.980 84 H CA 0.789 56.812 56.048 -0.042 0.000 1.152 84 H CB -0.138 29.575 29.762 -0.082 0.000 1.407 84 H HN 0.508 nan 8.280 nan 0.000 0.564 85 G N 0.501 109.358 108.800 0.095 0.000 2.137 85 G HA2 -0.268 3.694 3.960 0.003 0.000 0.237 85 G HA3 -0.268 3.694 3.960 0.003 0.000 0.237 85 G C -0.006 174.990 174.900 0.159 0.000 1.002 85 G CA 0.346 45.497 45.100 0.085 0.000 0.702 85 G HN 0.288 nan 8.290 nan 0.000 0.515 86 V N 0.605 120.655 119.914 0.226 0.000 2.715 86 V HA 0.317 4.439 4.120 0.003 0.000 0.299 86 V C 1.305 177.548 176.094 0.249 0.000 1.054 86 V CA 0.039 62.512 62.300 0.288 0.000 1.077 86 V CB 1.326 33.346 31.823 0.330 0.000 0.972 86 V HN 0.545 nan 8.190 nan 0.000 0.484 87 R N 3.140 123.784 120.500 0.239 0.000 2.410 87 R HA 0.347 4.689 4.340 0.003 0.000 0.288 87 R C -0.170 176.259 176.300 0.215 0.000 1.051 87 R CA -0.442 55.773 56.100 0.191 0.000 1.021 87 R CB 0.788 31.178 30.300 0.150 0.000 1.032 87 R HN 0.791 nan 8.270 nan 0.000 0.481 88 E N 3.327 123.616 120.200 0.148 0.000 2.248 88 E HA 0.123 4.475 4.350 0.003 0.000 0.272 88 E C -0.048 176.646 176.600 0.156 0.000 1.008 88 E CA -0.425 56.026 56.400 0.084 0.000 0.856 88 E CB 0.980 30.668 29.700 -0.020 0.000 1.120 88 E HN 0.733 nan 8.360 nan 0.000 0.397 89 W N 2.302 123.601 121.300 -0.002 0.000 2.725 89 W HA 0.396 5.058 4.660 0.003 0.000 0.336 89 W C -0.254 176.216 176.519 -0.082 0.000 1.012 89 W CA -0.332 56.994 57.345 -0.031 0.000 1.566 89 W CB 0.658 30.096 29.460 -0.036 0.000 1.068 89 W HN 0.318 nan 8.180 nan 0.000 0.546 90 K N 1.639 121.659 120.400 -0.632 0.000 2.587 90 K HA 0.191 4.512 4.320 0.003 0.000 0.276 90 K C -1.683 174.622 176.600 -0.492 0.000 0.956 90 K CA -0.400 55.415 56.287 -0.786 0.000 0.857 90 K CB 2.422 33.861 32.500 -1.767 0.000 1.431 90 K HN -0.068 nan 8.250 nan 0.000 0.420 91 Q N 2.735 122.331 119.800 -0.341 0.000 2.293 91 Q HA 0.244 4.585 4.340 0.003 0.000 0.261 91 Q C -0.956 174.980 176.000 -0.107 0.000 0.960 91 Q CA -0.758 54.974 55.803 -0.118 0.000 0.882 91 Q CB 1.247 29.945 28.738 -0.065 0.000 1.275 91 Q HN 0.570 nan 8.270 nan 0.000 0.445 92 N N 2.564 121.332 118.700 0.114 0.000 2.454 92 N HA -0.019 4.723 4.740 0.003 0.000 0.260 92 N C -0.064 175.474 175.510 0.047 0.000 1.218 92 N CA 0.713 53.876 53.050 0.187 0.000 0.904 92 N CB 0.556 39.194 38.487 0.252 0.000 1.065 92 N HN 0.654 nan 8.380 nan 0.000 0.462 93 R N 0.381 120.885 120.500 0.007 0.000 2.517 93 R HA 0.149 4.491 4.340 0.003 0.000 0.265 93 R C -0.088 176.217 176.300 0.008 0.000 0.921 93 R CA -0.130 55.958 56.100 -0.021 0.000 1.054 93 R CB 0.322 30.570 30.300 -0.086 0.000 1.340 93 R HN 0.673 nan 8.270 nan 0.000 0.551 94 S N 0.128 115.858 115.700 0.051 0.000 2.718 94 S HA 0.241 4.713 4.470 0.003 0.000 0.300 94 S C -0.044 174.632 174.600 0.126 0.000 1.117 94 S CA -0.913 57.343 58.200 0.093 0.000 1.002 94 S CB 1.955 65.221 63.200 0.110 0.000 1.092 94 S HN 0.062 nan 8.310 nan 0.000 0.542 95 E N 0.564 120.855 120.200 0.152 0.000 2.502 95 E HA 0.305 4.657 4.350 0.003 0.000 0.261 95 E C 0.540 177.258 176.600 0.197 0.000 0.974 95 E CA 1.359 57.841 56.400 0.138 0.000 0.936 95 E CB -0.329 29.450 29.700 0.131 0.000 0.926 95 E HN 1.413 nan 8.360 nan 0.000 0.459 96 G N 4.505 113.360 108.800 0.092 0.000 2.879 96 G HA2 -0.184 3.778 3.960 0.003 0.000 0.686 96 G HA3 -0.184 3.778 3.960 0.003 0.000 0.686 96 G C -0.593 174.276 174.900 -0.051 0.000 1.115 96 G CA -0.218 44.879 45.100 -0.005 0.000 0.770 96 G HN 0.669 nan 8.290 nan 0.000 0.601 97 D N 0.452 120.666 120.400 -0.310 0.000 2.525 97 D HA 0.413 5.055 4.640 0.003 0.000 0.235 97 D C 0.562 176.624 176.300 -0.397 0.000 1.137 97 D CA 1.188 54.816 54.000 -0.620 0.000 0.868 97 D CB 0.972 40.858 40.800 -1.525 0.000 1.180 97 D HN 0.500 nan 8.370 nan 0.000 0.465 98 S N 1.003 116.619 115.700 -0.140 0.000 2.536 98 S HA 0.459 4.931 4.470 0.003 0.000 0.271 98 S C -1.119 173.690 174.600 0.348 0.000 1.134 98 S CA -0.750 57.513 58.200 0.105 0.000 0.897 98 S CB 1.432 64.527 63.200 -0.175 0.000 1.094 98 S HN 0.348 nan 8.310 nan 0.000 0.473 99 F N 3.242 123.328 119.950 0.227 0.000 2.460 99 F HA 0.620 5.149 4.527 0.003 0.000 0.341 99 F C -1.846 174.047 175.800 0.154 0.000 1.130 99 F CA -0.775 57.377 58.000 0.254 0.000 0.962 99 F CB 0.688 39.847 39.000 0.266 0.000 1.171 99 F HN 0.571 nan 8.300 nan 0.000 0.436 100 Y N 8.027 128.138 120.300 -0.316 0.000 2.402 100 Y HA 0.475 5.026 4.550 0.003 0.000 0.332 100 Y C -0.667 175.017 175.900 -0.360 0.000 0.960 100 Y CA -0.866 56.967 58.100 -0.446 0.000 1.228 100 Y CB 0.802 38.610 38.460 -1.086 0.000 1.120 100 Y HN 0.519 nan 8.280 nan 0.000 0.491 101 F N 0.904 120.905 119.950 0.085 0.000 2.613 101 F HA 0.842 5.370 4.527 0.003 0.000 0.314 101 F C -1.825 174.258 175.800 0.472 0.000 1.075 101 F CA -1.685 56.425 58.000 0.183 0.000 0.945 101 F CB 1.186 40.181 39.000 -0.009 0.000 1.310 101 F HN 0.075 nan 8.300 nan 0.000 0.467 102 L N 2.394 123.865 121.223 0.414 0.000 2.343 102 L HA 0.352 4.693 4.340 0.003 0.000 0.275 102 L C -0.192 176.782 176.870 0.174 0.000 1.056 102 L CA -0.945 54.004 54.840 0.181 0.000 0.804 102 L CB 1.157 43.284 42.059 0.113 0.000 1.203 102 L HN 0.788 nan 8.230 nan 0.000 0.440 103 D N 2.571 122.959 120.400 -0.019 0.000 2.451 103 D HA 0.180 4.822 4.640 0.003 0.000 0.259 103 D C -2.087 173.972 176.300 -0.402 0.000 1.201 103 D CA -1.949 51.789 54.000 -0.436 0.000 1.028 103 D CB 0.698 41.383 40.800 -0.191 0.000 1.095 103 D HN 0.138 nan 8.370 nan 0.000 0.539 104 P HA -0.063 nan 4.420 nan 0.000 0.221 104 P C 0.391 177.618 177.300 -0.122 0.000 1.145 104 P CA 1.153 64.101 63.100 -0.253 0.000 0.795 104 P CB 0.192 31.767 31.700 -0.209 0.000 0.775 105 D N -2.540 117.809 120.400 -0.085 0.000 2.360 105 D HA 0.104 4.746 4.640 0.003 0.000 0.210 105 D C 1.383 177.543 176.300 -0.232 0.000 1.047 105 D CA 0.848 54.781 54.000 -0.112 0.000 0.854 105 D CB 0.307 41.114 40.800 0.012 0.000 0.936 105 D HN 0.132 nan 8.370 nan 0.000 0.514 106 G N 1.582 110.278 108.800 -0.174 0.000 2.157 106 G HA2 -0.210 3.752 3.960 0.003 0.000 0.239 106 G HA3 -0.210 3.752 3.960 0.003 0.000 0.239 106 G C 0.246 175.029 174.900 -0.194 0.000 0.982 106 G CA -0.369 44.620 45.100 -0.185 0.000 0.650 106 G HN 0.366 nan 8.290 nan 0.000 0.527 107 H N 0.621 119.687 119.070 -0.007 0.000 3.001 107 H HA 0.206 4.763 4.556 0.003 0.000 0.334 107 H C 1.077 176.337 175.328 -0.115 0.000 1.034 107 H CA 0.389 56.458 56.048 0.035 0.000 1.420 107 H CB 0.474 30.385 29.762 0.248 0.000 1.405 107 H HN 0.325 nan 8.280 nan 0.000 0.593 108 R N 3.371 123.748 120.500 -0.205 0.000 2.216 108 R HA 0.336 4.678 4.340 0.003 0.000 0.332 108 R C -0.044 176.175 176.300 -0.135 0.000 1.056 108 R CA -0.309 55.460 56.100 -0.552 0.000 0.901 108 R CB 0.640 30.146 30.300 -1.323 0.000 1.039 108 R HN 0.355 nan 8.270 nan 0.000 0.456 109 L N 1.375 122.605 121.223 0.011 0.000 2.304 109 L HA 0.591 4.932 4.340 0.003 0.000 0.268 109 L C -0.100 176.801 176.870 0.050 0.000 1.010 109 L CA -0.828 53.968 54.840 -0.073 0.000 0.813 109 L CB 1.832 43.614 42.059 -0.461 0.000 1.315 109 L HN 0.587 nan 8.230 nan 0.000 0.445 110 E N 0.457 120.699 120.200 0.070 0.000 2.335 110 E HA 0.626 4.978 4.350 0.003 0.000 0.280 110 E C -1.883 174.958 176.600 0.400 0.000 0.918 110 E CA -0.731 55.769 56.400 0.167 0.000 0.765 110 E CB 2.374 32.092 29.700 0.030 0.000 1.218 110 E HN 0.672 nan 8.360 nan 0.000 0.425 111 A N 3.379 126.543 122.820 0.574 0.000 2.271 111 A HA 0.548 4.870 4.320 0.003 0.000 0.317 111 A C -1.370 176.461 177.584 0.412 0.000 1.245 111 A CA -0.435 51.882 52.037 0.467 0.000 0.857 111 A CB 0.672 19.858 19.000 0.311 0.000 1.175 111 A HN 0.638 nan 8.150 nan 0.000 0.512 112 H N 1.317 120.494 119.070 0.177 0.000 2.679 112 H HA 0.585 5.143 4.556 0.003 0.000 0.360 112 H C -1.451 173.913 175.328 0.059 0.000 1.105 112 H CA -0.585 55.516 56.048 0.088 0.000 1.196 112 H CB 1.757 31.552 29.762 0.054 0.000 1.636 112 H HN 0.365 nan 8.280 nan 0.000 0.531 113 V N 5.525 125.103 119.914 -0.559 0.000 2.364 113 V HA 0.685 4.807 4.120 0.003 0.000 0.272 113 V C 0.825 176.427 176.094 -0.820 0.000 1.036 113 V CA 0.677 62.666 62.300 -0.518 0.000 0.880 113 V CB 0.341 31.956 31.823 -0.347 0.000 0.991 113 V HN 1.153 nan 8.190 nan 0.000 0.460 114 G N 4.685 113.206 108.800 -0.465 0.000 2.353 114 G HA2 0.296 4.258 3.960 0.003 0.000 0.615 114 G HA3 0.296 4.258 3.960 0.003 0.000 0.615 114 G C -1.462 173.414 174.900 -0.040 0.000 1.280 114 G CA -0.090 44.864 45.100 -0.244 0.000 1.000 114 G HN 1.020 nan 8.290 nan 0.000 0.516 115 D N -2.350 118.097 120.400 0.078 0.000 2.825 115 D HA 0.560 5.202 4.640 0.003 0.000 0.327 115 D C 1.134 177.503 176.300 0.115 0.000 1.277 115 D CA -0.099 53.970 54.000 0.114 0.000 0.950 115 D CB 0.354 41.191 40.800 0.062 0.000 1.438 115 D HN 1.212 nan 8.370 nan 0.000 0.526 116 L N 0.022 121.297 121.223 0.087 0.000 2.046 116 L HA 0.033 4.375 4.340 0.003 0.000 0.208 116 L C 1.964 178.868 176.870 0.057 0.000 1.077 116 L CA 1.758 56.641 54.840 0.071 0.000 0.747 116 L CB -0.510 41.583 42.059 0.056 0.000 0.896 116 L HN 0.321 nan 8.230 nan 0.000 0.432 117 R N -0.126 120.400 120.500 0.044 0.000 2.092 117 R HA -0.043 4.299 4.340 0.003 0.000 0.231 117 R C 2.514 178.827 176.300 0.022 0.000 1.119 117 R CA 1.386 57.502 56.100 0.026 0.000 0.970 117 R CB -1.334 28.975 30.300 0.016 0.000 0.864 117 R HN 0.707 nan 8.270 nan 0.000 0.440 118 S N 0.637 116.356 115.700 0.031 0.000 2.383 118 S HA -0.128 4.344 4.470 0.003 0.000 0.227 118 S C 2.097 176.721 174.600 0.040 0.000 1.026 118 S CA 0.926 59.141 58.200 0.025 0.000 0.981 118 S CB -0.119 63.092 63.200 0.019 0.000 0.818 118 S HN 0.089 nan 8.310 nan 0.000 0.472 119 R N 1.684 122.224 120.500 0.068 0.000 2.073 119 R HA 0.154 4.496 4.340 0.003 0.000 0.234 119 R C 2.216 178.533 176.300 0.028 0.000 1.134 119 R CA 1.668 57.806 56.100 0.064 0.000 0.952 119 R CB -1.264 29.085 30.300 0.080 0.000 0.850 119 R HN 0.537 nan 8.270 nan 0.000 0.433 120 L N -0.101 121.146 121.223 0.040 0.000 2.042 120 L HA -0.126 4.216 4.340 0.003 0.000 0.210 120 L C 2.534 179.391 176.870 -0.022 0.000 1.076 120 L CA 1.505 56.383 54.840 0.062 0.000 0.749 120 L CB -0.722 41.381 42.059 0.074 0.000 0.893 120 L HN 0.344 nan 8.230 nan 0.000 0.432 121 A N 0.000 122.799 122.820 -0.036 0.000 1.902 121 A HA -0.182 4.140 4.320 0.003 0.000 0.217 121 A C 2.522 180.073 177.584 -0.054 0.000 1.181 121 A CA 1.828 53.824 52.037 -0.068 0.000 0.623 121 A CB -0.709 18.264 19.000 -0.044 0.000 0.818 121 A HN 0.415 nan 8.150 nan 0.000 0.443 122 A N -1.207 121.603 122.820 -0.016 0.000 1.930 122 A HA -0.134 4.188 4.320 0.003 0.000 0.217 122 A C 2.264 179.852 177.584 0.006 0.000 1.175 122 A CA 1.601 53.640 52.037 0.004 0.000 0.627 122 A CB -1.172 17.847 19.000 0.033 0.000 0.815 122 A HN 0.595 nan 8.150 nan 0.000 0.443 123 C N -0.932 118.363 119.300 -0.007 0.000 2.435 123 C HA -0.016 4.445 4.460 0.003 0.000 0.279 123 C C 2.818 177.873 174.990 0.109 0.000 1.321 123 C CA 0.871 59.897 59.018 0.013 0.000 1.752 123 C CB -1.287 26.430 27.740 -0.039 0.000 1.959 123 C HN 0.582 nan 8.230 nan 0.000 0.500 124 R N 0.127 120.569 120.500 -0.097 0.000 2.115 124 R HA -0.114 4.228 4.340 0.003 0.000 0.226 124 R C 2.182 178.421 176.300 -0.103 0.000 1.100 124 R CA 0.968 56.890 56.100 -0.298 0.000 0.980 124 R CB -0.279 29.698 30.300 -0.539 0.000 0.875 124 R HN 0.636 nan 8.270 nan 0.000 0.445 125 Q N -0.524 119.243 119.800 -0.056 0.000 2.311 125 Q HA 0.075 4.417 4.340 0.003 0.000 0.203 125 Q C -0.231 175.782 176.000 0.021 0.000 0.954 125 Q CA 0.722 56.513 55.803 -0.020 0.000 0.885 125 Q CB 0.675 29.404 28.738 -0.016 0.000 0.963 125 Q HN 0.195 nan 8.270 nan 0.000 0.471 126 A N 1.648 124.498 122.820 0.051 0.000 3.007 126 A HA 0.376 4.698 4.320 0.003 0.000 0.314 126 A C -2.709 174.958 177.584 0.137 0.000 1.153 126 A CA -1.198 50.891 52.037 0.087 0.000 0.780 126 A CB 0.545 19.597 19.000 0.086 0.000 1.258 126 A HN -0.050 nan 8.150 nan 0.000 0.460 127 P HA 0.211 nan 4.420 nan 0.000 0.275 127 P C -0.222 177.218 177.300 0.234 0.000 1.227 127 P CA 0.219 63.426 63.100 0.179 0.000 0.781 127 P CB 0.230 32.045 31.700 0.191 0.000 0.906 128 Y N 0.266 120.589 120.300 0.038 0.000 2.459 128 Y HA 0.150 4.701 4.550 0.003 0.000 0.349 128 Y C 1.529 177.420 175.900 -0.016 0.000 1.266 128 Y CA -1.491 56.607 58.100 -0.003 0.000 1.483 128 Y CB 0.347 38.790 38.460 -0.029 0.000 1.362 128 Y HN 0.363 nan 8.280 nan 0.000 0.628 129 A N 1.179 124.080 122.820 0.136 0.000 2.545 129 A HA 0.336 4.658 4.320 0.003 0.000 0.253 129 A C 1.201 178.811 177.584 0.043 0.000 1.074 129 A CA 0.633 52.707 52.037 0.061 0.000 0.760 129 A CB -1.162 17.852 19.000 0.022 0.000 1.005 129 A HN 1.273 nan 8.150 nan 0.000 0.506 130 G N 1.648 110.464 108.800 0.026 0.000 2.159 130 G HA2 -0.268 3.694 3.960 0.003 0.000 0.256 130 G HA3 -0.268 3.694 3.960 0.003 0.000 0.256 130 G C 0.337 175.215 174.900 -0.035 0.000 0.977 130 G CA 0.466 45.566 45.100 0.001 0.000 0.652 130 G HN 1.038 nan 8.290 nan 0.000 0.531 131 M N 0.943 120.512 119.600 -0.052 0.000 2.219 131 M HA 0.495 4.977 4.480 0.003 0.000 0.353 131 M C 0.608 176.736 176.300 -0.288 0.000 1.304 131 M CA 0.242 55.414 55.300 -0.214 0.000 1.115 131 M CB 0.276 32.702 32.600 -0.291 0.000 1.664 131 M HN 0.257 nan 8.290 nan 0.000 0.459 132 R N 4.035 124.294 120.500 -0.401 0.000 2.686 132 R HA 0.591 4.933 4.340 0.003 0.000 0.286 132 R C -1.768 174.235 176.300 -0.495 0.000 0.969 132 R CA -0.605 55.324 56.100 -0.285 0.000 0.898 132 R CB 1.872 32.109 30.300 -0.105 0.000 1.183 132 R HN 0.571 nan 8.270 nan 0.000 0.456 133 F N 0.609 120.548 119.950 -0.019 0.000 2.532 133 F HA 0.507 5.036 4.527 0.003 0.000 0.321 133 F C 0.872 176.663 175.800 -0.015 0.000 1.089 133 F CA -0.795 57.191 58.000 -0.023 0.000 0.926 133 F CB 1.639 40.622 39.000 -0.029 0.000 1.168 133 F HN 0.605 nan 8.300 nan 0.000 0.459 134 A N 0.000 122.919 122.820 0.165 0.000 2.254 134 A HA 0.000 4.322 4.320 0.003 0.000 0.244 134 A CA 0.000 52.096 52.037 0.098 0.000 0.836 134 A CB 0.000 19.043 19.000 0.071 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486