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 1gu1_1_J DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.306 176.300 0.010 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.304 30.300 0.007 0.000 0.687 3 S N 1.013 116.718 115.700 0.007 0.000 2.672 3 S HA 0.312 4.784 4.470 0.003 0.000 0.276 3 S C 0.981 175.587 174.600 0.010 0.000 1.207 3 S CA -0.728 57.478 58.200 0.010 0.000 1.002 3 S CB 0.999 64.205 63.200 0.011 0.000 0.998 3 S HN 0.492 nan 8.310 nan 0.000 0.542 4 L N 1.364 122.597 121.223 0.016 0.000 2.079 4 L HA -0.006 4.335 4.340 0.003 0.000 0.210 4 L C 2.844 179.727 176.870 0.022 0.000 1.081 4 L CA 2.207 57.061 54.840 0.023 0.000 0.752 4 L CB -1.280 40.802 42.059 0.038 0.000 0.896 4 L HN 0.979 nan 8.230 nan 0.000 0.433 5 A N -0.955 121.878 122.820 0.021 0.000 2.015 5 A HA -0.144 4.178 4.320 0.003 0.000 0.219 5 A C 2.009 179.593 177.584 0.001 0.000 1.163 5 A CA 1.615 53.661 52.037 0.014 0.000 0.646 5 A CB -0.392 18.617 19.000 0.015 0.000 0.806 5 A HN 0.481 nan 8.150 nan 0.000 0.448 6 N N -0.674 118.024 118.700 -0.005 0.000 2.356 6 N HA 0.318 5.060 4.740 0.003 0.000 0.178 6 N C 0.095 175.583 175.510 -0.036 0.000 1.075 6 N CA 1.028 54.068 53.050 -0.016 0.000 0.889 6 N CB 0.451 38.931 38.487 -0.011 0.000 0.999 6 N HN 0.474 nan 8.380 nan 0.000 0.464 7 A N 0.546 123.342 122.820 -0.040 0.000 2.589 7 A HA 0.557 4.879 4.320 0.003 0.000 0.296 7 A C -2.839 174.700 177.584 -0.075 0.000 1.062 7 A CA -1.063 50.921 52.037 -0.089 0.000 0.686 7 A CB 1.540 20.485 19.000 -0.092 0.000 1.282 7 A HN -0.194 nan 8.150 nan 0.000 0.404 8 P HA 0.402 nan 4.420 nan 0.000 0.274 8 P C -0.542 176.807 177.300 0.083 0.000 1.237 8 P CA -0.021 63.062 63.100 -0.027 0.000 0.793 8 P CB 0.491 32.167 31.700 -0.041 0.000 0.977 9 I N 1.689 122.328 120.570 0.114 0.000 2.416 9 I HA 0.148 4.320 4.170 0.003 0.000 0.288 9 I C 1.053 177.279 176.117 0.182 0.000 1.051 9 I CA -0.513 60.867 61.300 0.135 0.000 1.375 9 I CB 0.463 38.520 38.000 0.094 0.000 1.407 9 I HN 0.258 nan 8.210 nan 0.000 0.516 10 M N 8.403 128.089 119.600 0.143 0.000 2.162 10 M HA 0.377 4.859 4.480 0.003 0.000 0.356 10 M C -0.790 175.485 176.300 -0.041 0.000 1.303 10 M CA 0.486 55.767 55.300 -0.031 0.000 1.116 10 M CB 0.152 32.571 32.600 -0.302 0.000 1.632 10 M HN 0.340 nan 8.290 nan 0.000 0.469 11 I N 7.434 127.960 120.570 -0.073 0.000 2.390 11 I HA 0.311 4.483 4.170 0.003 0.000 0.283 11 I C -1.147 174.785 176.117 -0.308 0.000 1.016 11 I CA -0.465 60.754 61.300 -0.135 0.000 1.151 11 I CB 0.535 38.495 38.000 -0.066 0.000 1.293 11 I HN 0.599 nan 8.210 nan 0.000 0.458 12 L N 6.522 127.640 121.223 -0.175 0.000 2.317 12 L HA 0.551 4.893 4.340 0.003 0.000 0.281 12 L C -0.264 176.550 176.870 -0.094 0.000 1.024 12 L CA -0.619 54.155 54.840 -0.110 0.000 0.810 12 L CB 1.345 43.419 42.059 0.025 0.000 1.240 12 L HN 0.554 nan 8.230 nan 0.000 0.427 13 N N 1.604 120.266 118.700 -0.064 0.000 2.346 13 N HA 0.380 5.122 4.740 0.003 0.000 0.289 13 N C -0.145 175.390 175.510 0.042 0.000 1.027 13 N CA -0.301 52.740 53.050 -0.015 0.000 0.864 13 N CB 2.706 41.164 38.487 -0.048 0.000 1.370 13 N HN 0.777 nan 8.380 nan 0.000 0.481 14 G N 1.546 110.361 108.800 0.026 0.000 2.494 14 G HA2 0.322 4.284 3.960 0.003 0.000 0.270 14 G HA3 0.322 4.284 3.960 0.003 0.000 0.270 14 G C -2.467 172.398 174.900 -0.059 0.000 1.423 14 G CA -0.806 44.304 45.100 0.016 0.000 1.055 14 G HN 0.277 nan 8.290 nan 0.000 0.536 15 P HA 0.052 nan 4.420 nan 0.000 0.269 15 P C -0.227 176.975 177.300 -0.164 0.000 1.209 15 P CA 0.120 63.091 63.100 -0.216 0.000 0.776 15 P CB 0.798 32.249 31.700 -0.415 0.000 0.876 16 N N -0.053 118.571 118.700 -0.128 0.000 2.955 16 N HA -0.166 4.575 4.740 0.003 0.000 0.230 16 N C 0.963 176.406 175.510 -0.111 0.000 0.891 16 N CA 0.874 53.858 53.050 -0.110 0.000 1.002 16 N CB -1.690 36.727 38.487 -0.116 0.000 1.063 16 N HN 0.426 nan 8.380 nan 0.000 0.601 17 L N 1.884 123.051 121.223 -0.093 0.000 2.551 17 L HA -0.033 4.308 4.340 0.003 0.000 0.228 17 L C 2.156 179.007 176.870 -0.032 0.000 1.153 17 L CA 0.868 55.662 54.840 -0.078 0.000 0.851 17 L CB -0.409 41.631 42.059 -0.032 0.000 0.959 17 L HN 0.336 nan 8.230 nan 0.000 0.451 18 N N 1.128 119.817 118.700 -0.017 0.000 2.289 18 N HA -0.202 4.540 4.740 0.003 0.000 0.184 18 N C 1.441 176.943 175.510 -0.013 0.000 1.016 18 N CA 1.291 54.344 53.050 0.005 0.000 0.872 18 N CB -0.309 38.184 38.487 0.011 0.000 0.973 18 N HN 0.428 nan 8.380 nan 0.000 0.433 19 L N 0.465 121.665 121.223 -0.038 0.000 2.611 19 L HA 0.243 4.584 4.340 0.003 0.000 0.229 19 L C 0.490 177.330 176.870 -0.050 0.000 1.137 19 L CA -0.606 54.210 54.840 -0.040 0.000 0.901 19 L CB -0.246 41.787 42.059 -0.043 0.000 1.098 19 L HN 0.066 nan 8.230 nan 0.000 0.456 20 L N 1.213 122.399 121.223 -0.062 0.000 2.540 20 L HA 0.207 4.548 4.340 0.003 0.000 0.276 20 L C 1.227 178.089 176.870 -0.014 0.000 1.212 20 L CA 1.464 56.268 54.840 -0.061 0.000 0.893 20 L CB 0.429 42.459 42.059 -0.048 0.000 1.138 20 L HN 0.336 nan 8.230 nan 0.000 0.491 21 G N 2.699 111.508 108.800 0.016 0.000 2.217 21 G HA2 -0.302 3.660 3.960 0.003 0.000 0.246 21 G HA3 -0.302 3.660 3.960 0.003 0.000 0.246 21 G C 0.806 175.720 174.900 0.023 0.000 0.990 21 G CA 0.497 45.613 45.100 0.027 0.000 0.627 21 G HN 0.643 nan 8.290 nan 0.000 0.522 22 Q N -0.073 119.736 119.800 0.015 0.000 2.403 22 Q HA 0.244 4.585 4.340 0.003 0.000 0.203 22 Q C 1.135 177.150 176.000 0.025 0.000 0.932 22 Q CA 0.985 56.797 55.803 0.014 0.000 0.945 22 Q CB 0.290 29.030 28.738 0.004 0.000 1.045 22 Q HN 0.856 nan 8.270 nan 0.000 0.511 23 R N -2.274 118.252 120.500 0.043 0.000 2.774 23 R HA 0.145 4.486 4.340 0.003 0.000 0.279 23 R C -1.242 175.119 176.300 0.101 0.000 1.022 23 R CA -0.958 55.176 56.100 0.058 0.000 0.855 23 R CB 0.314 30.643 30.300 0.049 0.000 1.279 23 R HN -0.243 nan 8.270 nan 0.000 0.485 24 Q N -0.433 119.425 119.800 0.096 0.000 2.452 24 Q HA -0.100 4.242 4.340 0.003 0.000 0.318 24 Q C -1.570 174.502 176.000 0.120 0.000 1.386 24 Q CA 1.062 56.935 55.803 0.117 0.000 0.872 24 Q CB -0.909 27.953 28.738 0.207 0.000 1.151 24 Q HN 0.657 nan 8.270 nan 0.000 0.417 25 P HA -0.179 nan 4.420 nan 0.000 0.220 25 P C 0.764 178.086 177.300 0.037 0.000 1.148 25 P CA 1.425 64.566 63.100 0.068 0.000 0.803 25 P CB 0.247 31.975 31.700 0.046 0.000 0.782 26 E N 0.088 120.296 120.200 0.013 0.000 2.110 26 E HA -0.105 4.247 4.350 0.003 0.000 0.193 26 E C 2.168 178.733 176.600 -0.059 0.000 0.988 26 E CA 1.035 57.426 56.400 -0.015 0.000 0.804 26 E CB -1.100 28.590 29.700 -0.016 0.000 0.745 26 E HN 0.333 nan 8.360 nan 0.000 0.458 27 I N -1.259 119.248 120.570 -0.106 0.000 2.385 27 I HA -0.089 4.082 4.170 0.003 0.000 0.244 27 I C 1.379 177.267 176.117 -0.382 0.000 1.089 27 I CA 0.865 61.986 61.300 -0.300 0.000 1.410 27 I CB 0.061 37.778 38.000 -0.472 0.000 1.117 27 I HN 0.028 nan 8.210 nan 0.000 0.429 28 Y N 0.762 121.083 120.300 0.035 0.000 2.467 28 Y HA 0.413 4.965 4.550 0.003 0.000 0.250 28 Y C 1.191 177.115 175.900 0.041 0.000 1.155 28 Y CA 0.145 58.273 58.100 0.046 0.000 1.249 28 Y CB 0.649 39.137 38.460 0.048 0.000 1.146 28 Y HN 0.228 nan 8.280 nan 0.000 0.524 29 G N 0.073 108.962 108.800 0.147 0.000 2.757 29 G HA2 -0.220 3.742 3.960 0.003 0.000 0.638 29 G HA3 -0.220 3.742 3.960 0.003 0.000 0.638 29 G C 0.323 175.274 174.900 0.085 0.000 1.344 29 G CA -0.145 45.012 45.100 0.095 0.000 0.855 29 G HN 0.075 nan 8.290 nan 0.000 0.537 30 S N 0.301 116.032 115.700 0.052 0.000 2.539 30 S HA 0.234 4.706 4.470 0.003 0.000 0.221 30 S C 0.311 174.923 174.600 0.021 0.000 0.987 30 S CA 0.160 58.381 58.200 0.035 0.000 0.929 30 S CB 0.205 63.419 63.200 0.023 0.000 0.832 30 S HN 0.607 nan 8.310 nan 0.000 0.492 31 D N 3.396 123.808 120.400 0.019 0.000 2.345 31 D HA 0.218 4.860 4.640 0.003 0.000 0.247 31 D C 0.745 177.039 176.300 -0.010 0.000 1.108 31 D CA 0.340 54.337 54.000 -0.004 0.000 0.894 31 D CB 1.174 41.965 40.800 -0.015 0.000 1.203 31 D HN 0.283 nan 8.370 nan 0.000 0.430 32 T N -1.130 113.404 114.554 -0.032 0.000 2.849 32 T HA 0.154 4.506 4.350 0.003 0.000 0.276 32 T C 1.283 175.947 174.700 -0.059 0.000 0.971 32 T CA -0.787 61.291 62.100 -0.036 0.000 0.949 32 T CB 0.793 69.637 68.868 -0.040 0.000 1.093 32 T HN 0.069 nan 8.240 nan 0.000 0.545 33 L N 0.973 122.171 121.223 -0.041 0.000 2.131 33 L HA 0.131 4.473 4.340 0.003 0.000 0.210 33 L C 2.816 179.584 176.870 -0.170 0.000 1.092 33 L CA 2.090 56.910 54.840 -0.034 0.000 0.759 33 L CB -1.579 40.525 42.059 0.076 0.000 0.903 33 L HN 0.952 nan 8.230 nan 0.000 0.435 34 A N -1.018 121.708 122.820 -0.156 0.000 1.902 34 A HA -0.206 4.115 4.320 0.003 0.000 0.217 34 A C 1.990 179.428 177.584 -0.243 0.000 1.181 34 A CA 1.777 53.683 52.037 -0.218 0.000 0.623 34 A CB -0.627 18.296 19.000 -0.128 0.000 0.818 34 A HN 0.451 nan 8.150 nan 0.000 0.443 35 D N -0.108 120.188 120.400 -0.174 0.000 2.123 35 D HA -0.116 4.526 4.640 0.003 0.000 0.196 35 D C 2.099 178.279 176.300 -0.201 0.000 0.992 35 D CA 1.535 55.444 54.000 -0.152 0.000 0.833 35 D CB -0.464 40.278 40.800 -0.096 0.000 0.954 35 D HN 0.239 nan 8.370 nan 0.000 0.455 36 V N 1.099 120.862 119.914 -0.251 0.000 2.295 36 V HA -0.233 3.888 4.120 0.003 0.000 0.246 36 V C 2.498 178.328 176.094 -0.439 0.000 1.049 36 V CA 1.871 63.980 62.300 -0.319 0.000 1.024 36 V CB -0.532 31.058 31.823 -0.389 0.000 0.648 36 V HN 0.223 nan 8.190 nan 0.000 0.447 37 E N 0.482 120.175 120.200 -0.845 0.000 2.058 37 E HA -0.270 4.082 4.350 0.003 0.000 0.194 37 E C 2.200 178.530 176.600 -0.450 0.000 0.997 37 E CA 1.612 57.348 56.400 -1.106 0.000 0.801 37 E CB -0.283 28.577 29.700 -1.400 0.000 0.746 37 E HN 0.560 nan 8.360 nan 0.000 0.450 38 A N 0.855 123.483 122.820 -0.321 0.000 1.933 38 A HA -0.140 4.182 4.320 0.003 0.000 0.218 38 A C 2.205 179.716 177.584 -0.121 0.000 1.175 38 A CA 1.116 53.045 52.037 -0.179 0.000 0.628 38 A CB -0.608 18.306 19.000 -0.143 0.000 0.814 38 A HN 0.333 nan 8.150 nan 0.000 0.444 39 L N -0.953 120.197 121.223 -0.122 0.000 2.046 39 L HA -0.259 4.083 4.340 0.003 0.000 0.208 39 L C 2.705 179.565 176.870 -0.017 0.000 1.077 39 L CA 1.323 56.127 54.840 -0.061 0.000 0.747 39 L CB -0.626 41.399 42.059 -0.057 0.000 0.896 39 L HN 0.498 nan 8.230 nan 0.000 0.432 40 C N -1.286 118.007 119.300 -0.011 0.000 2.453 40 C HA -0.109 4.353 4.460 0.003 0.000 0.277 40 C C 2.806 177.827 174.990 0.052 0.000 1.262 40 C CA 0.330 59.388 59.018 0.067 0.000 1.718 40 C CB -0.426 27.402 27.740 0.148 0.000 2.031 40 C HN 0.332 nan 8.230 nan 0.000 0.480 41 V N 1.453 121.366 119.914 -0.002 0.000 2.255 41 V HA -0.286 3.835 4.120 0.003 0.000 0.247 41 V C 2.531 178.634 176.094 0.014 0.000 1.051 41 V CA 2.391 64.691 62.300 0.001 0.000 1.018 41 V CB -0.720 31.079 31.823 -0.040 0.000 0.641 41 V HN 0.604 nan 8.190 nan 0.000 0.445 42 K N 0.198 120.600 120.400 0.003 0.000 2.026 42 K HA -0.167 4.154 4.320 0.003 0.000 0.208 42 K C 2.182 178.805 176.600 0.038 0.000 1.048 42 K CA 1.603 57.896 56.287 0.010 0.000 0.929 42 K CB -0.358 32.140 32.500 -0.004 0.000 0.713 42 K HN 0.406 nan 8.250 nan 0.000 0.439 43 A N 1.026 123.884 122.820 0.064 0.000 1.902 43 A HA -0.085 4.236 4.320 0.003 0.000 0.217 43 A C 2.330 180.022 177.584 0.180 0.000 1.181 43 A CA 1.859 53.967 52.037 0.118 0.000 0.623 43 A CB -0.789 18.288 19.000 0.129 0.000 0.818 43 A HN 0.508 nan 8.150 nan 0.000 0.443 44 A N -0.191 122.715 122.820 0.144 0.000 1.898 44 A HA 0.221 4.543 4.320 0.003 0.000 0.216 44 A C 2.480 180.146 177.584 0.136 0.000 1.181 44 A CA 1.857 53.988 52.037 0.158 0.000 0.620 44 A CB -0.997 18.067 19.000 0.106 0.000 0.819 44 A HN 1.080 nan 8.150 nan 0.000 0.442 45 A N -0.079 122.787 122.820 0.076 0.000 2.024 45 A HA 0.141 4.463 4.320 0.003 0.000 0.220 45 A C 2.374 179.965 177.584 0.012 0.000 1.164 45 A CA 1.896 53.957 52.037 0.039 0.000 0.643 45 A CB -0.845 18.165 19.000 0.017 0.000 0.806 45 A HN 1.079 nan 8.150 nan 0.000 0.451 46 A N -1.541 121.269 122.820 -0.015 0.000 2.070 46 A HA -0.142 4.180 4.320 0.003 0.000 0.220 46 A C 1.697 179.112 177.584 -0.281 0.000 1.159 46 A CA 1.293 53.242 52.037 -0.146 0.000 0.656 46 A CB -0.651 18.237 19.000 -0.185 0.000 0.800 46 A HN 0.686 nan 8.150 nan 0.000 0.453 47 H N -1.545 117.539 119.070 0.024 0.000 2.520 47 H HA 0.276 4.833 4.556 0.002 0.000 0.284 47 H C 1.501 176.840 175.328 0.018 0.000 1.037 47 H CA 0.442 56.504 56.048 0.023 0.000 1.168 47 H CB 0.136 29.916 29.762 0.029 0.000 1.497 47 H HN 0.599 nan 8.280 nan 0.000 0.547 48 G N 1.015 109.864 108.800 0.081 0.000 2.153 48 G HA2 -0.244 3.717 3.960 0.003 0.000 0.252 48 G HA3 -0.244 3.717 3.960 0.003 0.000 0.252 48 G C 0.669 175.605 174.900 0.061 0.000 0.994 48 G CA 0.332 45.465 45.100 0.055 0.000 0.698 48 G HN 0.701 nan 8.290 nan 0.000 0.521 49 G N -1.392 107.458 108.800 0.084 0.000 2.820 49 G HA2 0.957 4.919 3.960 0.003 0.000 0.291 49 G HA3 0.957 4.919 3.960 0.003 0.000 0.291 49 G C -0.031 174.900 174.900 0.052 0.000 1.323 49 G CA 0.561 45.699 45.100 0.064 0.000 1.055 49 G HN 1.352 nan 8.290 nan 0.000 0.520 50 T N -3.087 111.493 114.554 0.043 0.000 2.883 50 T HA 0.709 5.061 4.350 0.003 0.000 0.296 50 T C -0.533 174.202 174.700 0.058 0.000 1.117 50 T CA -0.404 61.720 62.100 0.039 0.000 1.006 50 T CB 1.389 70.267 68.868 0.018 0.000 1.191 50 T HN 1.534 nan 8.240 nan 0.000 0.508 51 V N -1.434 118.521 119.914 0.068 0.000 2.914 51 V HA 0.829 4.951 4.120 0.003 0.000 0.314 51 V C -1.558 174.602 176.094 0.109 0.000 1.084 51 V CA -0.834 61.530 62.300 0.107 0.000 0.963 51 V CB 2.008 33.918 31.823 0.145 0.000 1.025 51 V HN 1.022 nan 8.190 nan 0.000 0.432 52 D N 2.815 123.295 120.400 0.134 0.000 2.438 52 D HA 0.343 4.985 4.640 0.003 0.000 0.257 52 D C -1.349 174.996 176.300 0.076 0.000 1.148 52 D CA -0.275 53.786 54.000 0.103 0.000 0.902 52 D CB 0.945 41.848 40.800 0.171 0.000 1.062 52 D HN 0.585 nan 8.370 nan 0.000 0.518 53 F N 3.774 123.684 119.950 -0.067 0.000 2.405 53 F HA 0.496 5.024 4.527 0.002 0.000 0.355 53 F C 0.038 175.767 175.800 -0.117 0.000 1.121 53 F CA -0.398 57.560 58.000 -0.071 0.000 1.112 53 F CB 0.534 39.502 39.000 -0.053 0.000 1.126 53 F HN 0.126 nan 8.300 nan 0.000 0.481 54 R N 4.058 124.405 120.500 -0.256 0.000 2.808 54 R HA 0.414 4.756 4.340 0.003 0.000 0.272 54 R C -1.558 174.705 176.300 -0.061 0.000 0.995 54 R CA -1.197 54.782 56.100 -0.200 0.000 0.917 54 R CB 2.283 32.208 30.300 -0.625 0.000 1.217 54 R HN 0.489 nan 8.270 nan 0.000 0.471 55 Q N 1.463 121.367 119.800 0.174 0.000 2.331 55 Q HA 0.484 4.825 4.340 0.003 0.000 0.272 55 Q C -1.761 174.444 176.000 0.342 0.000 1.062 55 Q CA -0.260 55.673 55.803 0.216 0.000 0.806 55 Q CB 2.673 31.489 28.738 0.130 0.000 1.312 55 Q HN 0.626 nan 8.270 nan 0.000 0.431 56 S N 2.598 118.431 115.700 0.221 0.000 2.556 56 S HA 0.488 4.960 4.470 0.003 0.000 0.271 56 S C -0.433 174.166 174.600 -0.001 0.000 1.135 56 S CA -0.477 57.780 58.200 0.095 0.000 0.858 56 S CB 1.006 64.132 63.200 -0.122 0.000 1.114 56 S HN 0.674 nan 8.310 nan 0.000 0.468 57 N N 1.598 120.222 118.700 -0.126 0.000 2.336 57 N HA 0.117 4.859 4.740 0.003 0.000 0.189 57 N C -0.645 174.721 175.510 -0.239 0.000 1.113 57 N CA 0.360 53.266 53.050 -0.241 0.000 0.858 57 N CB -0.004 38.265 38.487 -0.363 0.000 0.970 57 N HN 0.574 nan 8.380 nan 0.000 0.471 58 H N 0.389 119.492 119.070 0.055 0.000 2.541 58 H HA 0.113 4.670 4.556 0.002 0.000 0.316 58 H C 0.888 176.125 175.328 -0.151 0.000 1.043 58 H CA -0.234 55.795 56.048 -0.031 0.000 1.232 58 H CB 2.065 31.743 29.762 -0.139 0.000 1.406 58 H HN 0.208 nan 8.280 nan 0.000 0.469 59 E N 3.229 123.284 120.200 -0.241 0.000 2.058 59 E HA -0.134 4.217 4.350 0.003 0.000 0.194 59 E C 1.927 178.316 176.600 -0.353 0.000 0.997 59 E CA 1.289 57.324 56.400 -0.608 0.000 0.801 59 E CB -0.086 29.075 29.700 -0.897 0.000 0.746 59 E HN 0.879 nan 8.360 nan 0.000 0.450 60 G N 0.504 109.150 108.800 -0.257 0.000 2.443 60 G HA2 -0.276 3.685 3.960 0.003 0.000 0.219 60 G HA3 -0.276 3.685 3.960 0.003 0.000 0.219 60 G C 1.397 176.114 174.900 -0.306 0.000 1.131 60 G CA 0.718 45.674 45.100 -0.240 0.000 0.775 60 G HN 0.390 nan 8.290 nan 0.000 0.547 61 E N -0.032 119.951 120.200 -0.362 0.000 2.107 61 E HA -0.007 4.345 4.350 0.003 0.000 0.191 61 E C 2.433 178.525 176.600 -0.847 0.000 0.982 61 E CA 0.253 56.263 56.400 -0.649 0.000 0.809 61 E CB -0.157 29.129 29.700 -0.690 0.000 0.756 61 E HN 0.430 nan 8.360 nan 0.000 0.459 62 L N 0.331 121.224 121.223 -0.549 0.000 2.042 62 L HA -0.199 4.143 4.340 0.003 0.000 0.210 62 L C 2.538 179.257 176.870 -0.251 0.000 1.076 62 L CA 0.816 55.470 54.840 -0.310 0.000 0.749 62 L CB -0.440 41.535 42.059 -0.141 0.000 0.893 62 L HN 0.100 nan 8.230 nan 0.000 0.432 63 V N -0.115 119.612 119.914 -0.311 0.000 2.282 63 V HA -0.344 3.777 4.120 0.003 0.000 0.249 63 V C 2.202 177.982 176.094 -0.522 0.000 1.057 63 V CA 2.085 64.153 62.300 -0.388 0.000 1.032 63 V CB -0.543 31.068 31.823 -0.355 0.000 0.645 63 V HN 0.457 nan 8.190 nan 0.000 0.447 64 D N -1.057 119.114 120.400 -0.381 0.000 2.104 64 D HA -0.188 4.454 4.640 0.003 0.000 0.194 64 D C 1.960 178.279 176.300 0.032 0.000 0.994 64 D CA 1.355 55.239 54.000 -0.195 0.000 0.830 64 D CB -0.301 40.407 40.800 -0.154 0.000 0.959 64 D HN 0.529 nan 8.370 nan 0.000 0.452 65 W N 1.103 122.327 121.300 -0.127 0.000 2.342 65 W HA -0.009 4.651 4.660 0.001 0.000 0.297 65 W C 2.392 178.836 176.519 -0.125 0.000 1.213 65 W CA 0.015 57.295 57.345 -0.108 0.000 1.251 65 W CB -1.176 28.223 29.460 -0.102 0.000 1.136 65 W HN 0.045 nan 8.180 nan 0.000 0.526 66 I N -0.903 119.706 120.570 0.065 0.000 2.226 66 I HA -0.312 3.860 4.170 0.003 0.000 0.245 66 I C 2.244 178.420 176.117 0.098 0.000 1.100 66 I CA 1.550 62.862 61.300 0.021 0.000 1.374 66 I CB -0.743 37.237 38.000 -0.033 0.000 1.057 66 I HN 0.047 nan 8.210 nan 0.000 0.413 67 H N -0.182 118.917 119.070 0.047 0.000 2.387 67 H HA -0.202 4.356 4.556 0.003 0.000 0.299 67 H C 2.212 177.575 175.328 0.058 0.000 1.090 67 H CA 1.214 57.288 56.048 0.043 0.000 1.332 67 H CB 0.063 29.846 29.762 0.035 0.000 1.386 67 H HN 0.405 nan 8.280 nan 0.000 0.516 68 E N 1.117 121.435 120.200 0.198 0.000 2.051 68 E HA -0.186 4.166 4.350 0.003 0.000 0.192 68 E C 2.466 179.144 176.600 0.129 0.000 0.991 68 E CA 0.849 57.338 56.400 0.148 0.000 0.799 68 E CB -0.069 29.713 29.700 0.137 0.000 0.748 68 E HN 0.453 nan 8.360 nan 0.000 0.449 69 A N 1.669 124.501 122.820 0.019 0.000 1.940 69 A HA -0.227 4.095 4.320 0.003 0.000 0.219 69 A C 2.197 179.858 177.584 0.128 0.000 1.176 69 A CA 1.668 53.697 52.037 -0.013 0.000 0.631 69 A CB -0.678 18.228 19.000 -0.156 0.000 0.814 69 A HN 0.303 nan 8.150 nan 0.000 0.446 70 R N -0.367 120.196 120.500 0.105 0.000 2.119 70 R HA -0.146 4.195 4.340 0.003 0.000 0.246 70 R C 1.676 178.031 176.300 0.091 0.000 1.146 70 R CA 2.064 58.221 56.100 0.095 0.000 0.962 70 R CB -0.338 30.020 30.300 0.096 0.000 0.863 70 R HN 0.536 nan 8.270 nan 0.000 0.442 71 L N -0.546 120.741 121.223 0.106 0.000 2.354 71 L HA 0.086 4.428 4.340 0.003 0.000 0.212 71 L C 1.191 178.115 176.870 0.090 0.000 1.091 71 L CA 0.406 55.297 54.840 0.084 0.000 0.828 71 L CB 0.013 42.117 42.059 0.075 0.000 0.973 71 L HN 0.218 nan 8.230 nan 0.000 0.461 72 N N -2.116 116.677 118.700 0.155 0.000 2.166 72 N HA 0.110 4.851 4.740 0.003 0.000 0.213 72 N C -0.197 175.280 175.510 -0.056 0.000 1.222 72 N CA 0.085 53.181 53.050 0.078 0.000 0.900 72 N CB 0.879 39.428 38.487 0.103 0.000 1.055 72 N HN 0.272 nan 8.380 nan 0.000 0.515 73 H N -0.838 118.240 119.070 0.014 0.000 2.771 73 H HA 0.277 4.835 4.556 0.002 0.000 0.367 73 H C 0.964 176.300 175.328 0.013 0.000 1.172 73 H CA -0.949 55.105 56.048 0.010 0.000 1.186 73 H CB 1.438 31.204 29.762 0.008 0.000 1.790 73 H HN 0.067 nan 8.280 nan 0.000 0.556 74 C N -0.671 118.695 119.300 0.110 0.000 2.791 74 C HA 0.758 5.219 4.460 0.003 0.000 0.270 74 C C 0.900 175.928 174.990 0.064 0.000 1.257 74 C CA 0.338 59.393 59.018 0.062 0.000 1.699 74 C CB -1.164 26.596 27.740 0.034 0.000 1.904 74 C HN 0.922 nan 8.230 nan 0.000 0.603 75 G N 0.005 108.858 108.800 0.088 0.000 2.338 75 G HA2 0.496 4.458 3.960 0.003 0.000 0.295 75 G HA3 0.496 4.458 3.960 0.003 0.000 0.295 75 G C -1.870 173.061 174.900 0.052 0.000 1.461 75 G CA -0.679 44.454 45.100 0.056 0.000 0.817 75 G HN 0.256 nan 8.290 nan 0.000 0.556 76 I N 0.234 120.818 120.570 0.024 0.000 2.498 76 I HA 0.486 4.658 4.170 0.003 0.000 0.290 76 I C -0.456 175.660 176.117 -0.003 0.000 1.032 76 I CA -1.197 60.105 61.300 0.003 0.000 1.073 76 I CB 2.373 40.369 38.000 -0.008 0.000 1.251 76 I HN 0.244 nan 8.210 nan 0.000 0.426 77 V N 7.136 127.045 119.914 -0.007 0.000 2.357 77 V HA 0.486 4.607 4.120 0.003 0.000 0.284 77 V C -0.302 175.759 176.094 -0.054 0.000 1.018 77 V CA -0.517 61.770 62.300 -0.021 0.000 0.841 77 V CB 1.900 33.738 31.823 0.025 0.000 0.991 77 V HN 0.527 nan 8.190 nan 0.000 0.437 78 I N 4.497 125.010 120.570 -0.094 0.000 2.499 78 I HA 0.519 4.691 4.170 0.003 0.000 0.288 78 I C -0.794 175.214 176.117 -0.181 0.000 1.048 78 I CA -0.474 60.767 61.300 -0.099 0.000 1.062 78 I CB 1.894 39.858 38.000 -0.059 0.000 1.238 78 I HN 0.593 nan 8.210 nan 0.000 0.426 79 N N 9.323 127.926 118.700 -0.161 0.000 2.699 79 N HA 0.420 5.161 4.740 0.003 0.000 0.232 79 N C -2.224 173.235 175.510 -0.086 0.000 1.027 79 N CA -2.470 50.461 53.050 -0.199 0.000 0.920 79 N CB 1.301 39.707 38.487 -0.135 0.000 1.148 79 N HN 0.328 nan 8.380 nan 0.000 0.509 80 P HA 0.111 nan 4.420 nan 0.000 0.241 80 P C 0.530 177.838 177.300 0.014 0.000 1.191 80 P CA 0.455 63.562 63.100 0.011 0.000 0.771 80 P CB 0.166 31.884 31.700 0.030 0.000 0.929 81 A N 0.886 123.712 122.820 0.010 0.000 5.483 81 A HA -0.307 4.015 4.320 0.003 0.000 0.309 81 A C 2.017 179.586 177.584 -0.023 0.000 1.898 81 A CA 1.889 53.935 52.037 0.016 0.000 0.716 81 A CB -2.157 16.811 19.000 -0.055 0.000 1.309 81 A HN 0.294 nan 8.150 nan 0.000 0.380 82 A N -2.416 120.353 122.820 -0.085 0.000 2.019 82 A HA 0.076 4.398 4.320 0.003 0.000 0.219 82 A C 1.796 179.377 177.584 -0.005 0.000 1.164 82 A CA 2.176 54.210 52.037 -0.005 0.000 0.644 82 A CB -0.786 18.137 19.000 -0.129 0.000 0.805 82 A HN 0.965 nan 8.150 nan 0.000 0.449 83 Y N 0.312 120.614 120.300 0.004 0.000 2.497 83 Y HA -0.142 4.410 4.550 0.002 0.000 0.292 83 Y C 2.717 178.599 175.900 -0.030 0.000 1.137 83 Y CA 0.404 58.502 58.100 -0.004 0.000 1.285 83 Y CB -0.118 38.328 38.460 -0.024 0.000 0.991 83 Y HN 0.302 nan 8.280 nan 0.000 0.556 84 S N -0.794 114.884 115.700 -0.038 0.000 2.383 84 S HA -0.187 4.285 4.470 0.003 0.000 0.229 84 S C 1.302 175.811 174.600 -0.152 0.000 1.030 84 S CA 1.281 59.382 58.200 -0.165 0.000 1.002 84 S CB -0.291 62.672 63.200 -0.395 0.000 0.829 84 S HN 0.592 nan 8.310 nan 0.000 0.467 85 H N 0.293 119.489 119.070 0.211 0.000 2.562 85 H HA 0.168 4.725 4.556 0.002 0.000 0.267 85 H C 2.227 177.777 175.328 0.369 0.000 0.959 85 H CA 1.586 57.765 56.048 0.218 0.000 1.204 85 H CB -0.191 29.695 29.762 0.208 0.000 1.430 85 H HN 0.610 nan 8.280 nan 0.000 0.545 86 T N -3.163 111.651 114.554 0.434 0.000 2.955 86 T HA 0.101 4.452 4.350 0.003 0.000 0.251 86 T C 1.076 175.894 174.700 0.198 0.000 1.002 86 T CA -0.166 62.158 62.100 0.374 0.000 0.970 86 T CB -0.005 69.025 68.868 0.270 0.000 1.091 86 T HN 0.018 nan 8.240 nan 0.000 0.495 87 S N 1.671 117.465 115.700 0.158 0.000 2.473 87 S HA 0.399 4.870 4.470 0.003 0.000 0.312 87 S C 1.200 175.657 174.600 -0.239 0.000 1.087 87 S CA -0.590 57.569 58.200 -0.069 0.000 1.077 87 S CB 0.125 63.278 63.200 -0.079 0.000 1.065 87 S HN 0.276 nan 8.310 nan 0.000 0.510 88 V N 5.406 125.039 119.914 -0.468 0.000 2.515 88 V HA -0.130 3.991 4.120 0.003 0.000 0.250 88 V C 2.671 178.636 176.094 -0.215 0.000 1.058 88 V CA 2.005 64.027 62.300 -0.464 0.000 1.064 88 V CB -1.163 30.391 31.823 -0.449 0.000 0.675 88 V HN 0.889 nan 8.190 nan 0.000 0.461 89 A N 0.163 122.871 122.820 -0.186 0.000 1.908 89 A HA -0.189 4.133 4.320 0.003 0.000 0.218 89 A C 2.180 179.691 177.584 -0.121 0.000 1.181 89 A CA 1.941 53.893 52.037 -0.142 0.000 0.627 89 A CB -0.507 18.396 19.000 -0.163 0.000 0.818 89 A HN 0.512 nan 8.150 nan 0.000 0.445 90 I N -0.845 119.650 120.570 -0.126 0.000 2.315 90 I HA -0.191 3.980 4.170 0.003 0.000 0.248 90 I C 2.384 178.480 176.117 -0.036 0.000 1.117 90 I CA 0.954 62.203 61.300 -0.086 0.000 1.404 90 I CB -0.215 37.741 38.000 -0.073 0.000 1.071 90 I HN 0.421 nan 8.210 nan 0.000 0.419 91 L N 0.850 122.061 121.223 -0.021 0.000 2.012 91 L HA -0.250 4.092 4.340 0.003 0.000 0.210 91 L C 1.889 178.765 176.870 0.011 0.000 1.073 91 L CA 2.083 56.934 54.840 0.018 0.000 0.748 91 L CB -0.830 41.257 42.059 0.048 0.000 0.891 91 L HN 0.158 nan 8.230 nan 0.000 0.431 92 D N -0.200 120.193 120.400 -0.012 0.000 2.178 92 D HA -0.095 4.547 4.640 0.003 0.000 0.202 92 D C 2.194 178.518 176.300 0.040 0.000 0.974 92 D CA 1.362 55.367 54.000 0.009 0.000 0.841 92 D CB -0.114 40.681 40.800 -0.008 0.000 0.953 92 D HN 0.529 nan 8.370 nan 0.000 0.478 93 A N 0.588 123.427 122.820 0.032 0.000 1.877 93 A HA -0.112 4.210 4.320 0.003 0.000 0.216 93 A C 2.343 179.974 177.584 0.078 0.000 1.186 93 A CA 0.869 52.952 52.037 0.078 0.000 0.620 93 A CB -0.786 18.177 19.000 -0.061 0.000 0.822 93 A HN 0.217 nan 8.150 nan 0.000 0.443 94 L N -0.104 121.141 121.223 0.037 0.000 2.131 94 L HA -0.182 4.160 4.340 0.003 0.000 0.210 94 L C 1.972 178.868 176.870 0.044 0.000 1.092 94 L CA 0.945 55.808 54.840 0.039 0.000 0.759 94 L CB -0.627 41.448 42.059 0.026 0.000 0.903 94 L HN 0.350 nan 8.230 nan 0.000 0.435 95 N N -0.397 118.328 118.700 0.043 0.000 2.381 95 N HA -0.134 4.608 4.740 0.003 0.000 0.182 95 N C 1.898 177.431 175.510 0.038 0.000 1.025 95 N CA 1.718 54.791 53.050 0.038 0.000 0.888 95 N CB -0.331 38.177 38.487 0.034 0.000 0.965 95 N HN 0.445 nan 8.380 nan 0.000 0.438 96 T N -3.028 111.557 114.554 0.051 0.000 3.118 96 T HA 0.013 4.365 4.350 0.003 0.000 0.260 96 T C 1.220 175.943 174.700 0.040 0.000 1.139 96 T CA 0.152 62.275 62.100 0.039 0.000 1.085 96 T CB -0.648 68.244 68.868 0.040 0.000 0.934 96 T HN 0.078 nan 8.240 nan 0.000 0.518 97 C N 3.593 122.922 119.300 0.049 0.000 2.874 97 C HA 0.271 4.733 4.460 0.003 0.000 0.523 97 C C 0.330 175.340 174.990 0.034 0.000 1.234 97 C CA -1.611 57.435 59.018 0.045 0.000 1.485 97 C CB -2.171 25.599 27.740 0.051 0.000 1.916 97 C HN 0.493 nan 8.230 nan 0.000 0.630 98 D N 1.172 121.588 120.400 0.026 0.000 2.520 98 D HA 0.204 4.846 4.640 0.003 0.000 0.243 98 D C 1.345 177.657 176.300 0.021 0.000 1.160 98 D CA 1.828 55.841 54.000 0.021 0.000 0.877 98 D CB 0.595 41.405 40.800 0.016 0.000 1.150 98 D HN 0.744 nan 8.370 nan 0.000 0.494 99 G N 1.899 110.710 108.800 0.020 0.000 2.212 99 G HA2 -0.313 3.649 3.960 0.003 0.000 0.266 99 G HA3 -0.313 3.649 3.960 0.003 0.000 0.266 99 G C 0.294 175.207 174.900 0.021 0.000 0.978 99 G CA 0.164 45.276 45.100 0.019 0.000 0.632 99 G HN 0.485 nan 8.290 nan 0.000 0.537 100 L N 2.770 124.009 121.223 0.026 0.000 2.305 100 L HA 0.626 4.967 4.340 0.003 0.000 0.281 100 L C -1.764 175.121 176.870 0.024 0.000 1.085 100 L CA -2.125 52.733 54.840 0.029 0.000 0.813 100 L CB 0.616 42.697 42.059 0.038 0.000 1.157 100 L HN -0.065 nan 8.230 nan 0.000 0.436 101 P HA 0.173 nan 4.420 nan 0.000 0.271 101 P C -1.317 175.992 177.300 0.016 0.000 1.220 101 P CA -0.050 63.059 63.100 0.015 0.000 0.768 101 P CB 0.939 32.645 31.700 0.011 0.000 0.848 102 V N 4.494 124.415 119.914 0.012 0.000 2.577 102 V HA 0.353 4.475 4.120 0.003 0.000 0.303 102 V C -0.143 175.951 176.094 -0.001 0.000 1.042 102 V CA -0.664 61.639 62.300 0.006 0.000 0.872 102 V CB 2.489 34.318 31.823 0.009 0.000 0.998 102 V HN 0.213 nan 8.190 nan 0.000 0.423 103 V N 3.855 123.762 119.914 -0.012 0.000 2.531 103 V HA 0.450 4.572 4.120 0.003 0.000 0.301 103 V C -0.138 175.920 176.094 -0.060 0.000 1.034 103 V CA -0.622 61.666 62.300 -0.021 0.000 0.865 103 V CB 1.872 33.690 31.823 -0.008 0.000 0.995 103 V HN 0.968 nan 8.190 nan 0.000 0.424 104 E N 3.879 124.038 120.200 -0.068 0.000 2.227 104 E HA 0.629 4.981 4.350 0.003 0.000 0.282 104 E C -1.552 174.918 176.600 -0.216 0.000 1.015 104 E CA -0.378 55.937 56.400 -0.140 0.000 0.823 104 E CB 1.818 31.471 29.700 -0.077 0.000 1.081 104 E HN 0.471 nan 8.360 nan 0.000 0.396 105 V N 5.059 124.733 119.914 -0.399 0.000 2.656 105 V HA 0.318 4.440 4.120 0.003 0.000 0.307 105 V C -0.785 174.897 176.094 -0.686 0.000 1.051 105 V CA -0.820 61.206 62.300 -0.457 0.000 0.893 105 V CB 1.863 33.313 31.823 -0.621 0.000 0.999 105 V HN 0.711 nan 8.190 nan 0.000 0.426 106 H N 4.627 123.642 119.070 -0.093 0.000 2.658 106 H HA 0.472 5.030 4.556 0.002 0.000 0.337 106 H C 0.770 176.108 175.328 0.017 0.000 1.009 106 H CA -0.489 55.548 56.048 -0.018 0.000 1.231 106 H CB 2.307 32.073 29.762 0.007 0.000 1.508 106 H HN 0.507 nan 8.280 nan 0.000 0.517 107 I N 1.447 122.126 120.570 0.181 0.000 2.163 107 I HA -0.233 3.938 4.170 0.003 0.000 0.243 107 I C 1.409 177.606 176.117 0.133 0.000 1.085 107 I CA 1.229 62.650 61.300 0.203 0.000 1.347 107 I CB 0.011 38.231 38.000 0.367 0.000 1.044 107 I HN 0.413 nan 8.210 nan 0.000 0.408 108 S N 0.955 116.721 115.700 0.110 0.000 2.632 108 S HA 0.147 4.618 4.470 0.003 0.000 0.271 108 S C 0.122 174.725 174.600 0.006 0.000 1.260 108 S CA -0.757 57.422 58.200 -0.034 0.000 1.010 108 S CB 1.230 64.310 63.200 -0.201 0.000 0.965 108 S HN 0.234 nan 8.310 nan 0.000 0.534 109 N N 1.602 120.283 118.700 -0.032 0.000 2.555 109 N HA 0.121 4.863 4.740 0.003 0.000 0.244 109 N C 1.180 176.623 175.510 -0.111 0.000 1.114 109 N CA -0.800 52.238 53.050 -0.020 0.000 0.963 109 N CB -0.496 38.001 38.487 0.018 0.000 1.276 109 N HN 0.776 nan 8.380 nan 0.000 0.510 110 I N 0.260 120.690 120.570 -0.232 0.000 2.399 110 I HA -0.256 3.916 4.170 0.003 0.000 0.254 110 I C 1.119 177.028 176.117 -0.346 0.000 1.146 110 I CA 1.253 62.354 61.300 -0.333 0.000 1.412 110 I CB -0.372 37.355 38.000 -0.456 0.000 1.076 110 I HN 0.363 nan 8.210 nan 0.000 0.432 111 H N 1.376 120.370 119.070 -0.126 0.000 2.521 111 H HA -0.025 4.532 4.556 0.003 0.000 0.286 111 H C 1.549 176.725 175.328 -0.254 0.000 1.034 111 H CA 1.225 57.097 56.048 -0.293 0.000 1.278 111 H CB -0.175 29.446 29.762 -0.236 0.000 1.386 111 H HN 0.664 nan 8.280 nan 0.000 0.567 112 Q N 0.266 120.038 119.800 -0.046 0.000 2.319 112 Q HA 0.121 4.462 4.340 0.003 0.000 0.202 112 Q C 0.726 176.722 176.000 -0.007 0.000 0.896 112 Q CA -0.029 55.760 55.803 -0.023 0.000 0.942 112 Q CB 0.884 29.605 28.738 -0.029 0.000 1.083 112 Q HN 0.360 nan 8.270 nan 0.000 0.510 113 R N 0.332 120.830 120.500 -0.003 0.000 2.748 113 R HA 0.270 4.612 4.340 0.003 0.000 0.220 113 R C -0.298 175.915 176.300 -0.145 0.000 1.404 113 R CA -0.854 55.194 56.100 -0.087 0.000 1.039 113 R CB 0.410 30.609 30.300 -0.169 0.000 1.904 113 R HN -0.030 nan 8.270 nan 0.000 0.529 114 E N 1.677 121.630 120.200 -0.412 0.000 2.437 114 E HA -0.019 4.332 4.350 0.003 0.000 0.263 114 E C -1.851 174.203 176.600 -0.910 0.000 1.030 114 E CA -0.863 55.166 56.400 -0.618 0.000 0.934 114 E CB 0.146 29.291 29.700 -0.924 0.000 0.943 114 E HN 0.254 nan 8.360 nan 0.000 0.444 115 P HA -0.177 nan 4.420 nan 0.000 0.219 115 P C 0.759 177.646 177.300 -0.688 0.000 1.146 115 P CA 1.024 63.476 63.100 -1.080 0.000 0.808 115 P CB -0.061 31.373 31.700 -0.444 0.000 0.779 116 F N -0.645 119.083 119.950 -0.370 0.000 2.451 116 F HA 0.031 4.560 4.527 0.003 0.000 0.299 116 F C 1.642 177.186 175.800 -0.428 0.000 1.101 116 F CA 0.619 58.455 58.000 -0.272 0.000 1.436 116 F CB -1.260 37.635 39.000 -0.174 0.000 1.074 116 F HN -0.218 nan 8.300 nan 0.000 0.553 117 R N -0.405 119.589 120.500 -0.843 0.000 2.297 117 R HA 0.092 4.434 4.340 0.003 0.000 0.197 117 R C 1.444 177.530 176.300 -0.358 0.000 0.943 117 R CA 0.535 56.077 56.100 -0.930 0.000 1.038 117 R CB -0.609 29.254 30.300 -0.729 0.000 0.957 117 R HN 0.535 nan 8.270 nan 0.000 0.484 118 H N -1.058 117.852 119.070 -0.267 0.000 2.462 118 H HA -0.021 4.537 4.556 0.003 0.000 0.292 118 H C 0.622 175.959 175.328 0.015 0.000 1.049 118 H CA 0.306 56.283 56.048 -0.118 0.000 1.334 118 H CB 0.237 29.982 29.762 -0.028 0.000 1.404 118 H HN 0.124 nan 8.280 nan 0.000 0.544 119 H N 0.672 119.794 119.070 0.087 0.000 2.467 119 H HA 0.279 4.837 4.556 0.003 0.000 0.326 119 H C -0.927 174.472 175.328 0.119 0.000 1.094 119 H CA -0.301 55.777 56.048 0.051 0.000 1.253 119 H CB 1.711 31.445 29.762 -0.047 0.000 1.439 119 H HN 0.048 nan 8.280 nan 0.000 0.479 120 S N 4.464 119.789 115.700 -0.625 0.000 2.552 120 S HA 0.184 4.655 4.470 0.003 0.000 0.314 120 S C 0.201 174.403 174.600 -0.664 0.000 1.099 120 S CA -0.651 57.264 58.200 -0.475 0.000 1.070 120 S CB 0.539 63.653 63.200 -0.144 0.000 0.998 120 S HN 0.637 nan 8.310 nan 0.000 0.474 121 Y N 3.235 123.339 120.300 -0.327 0.000 2.293 121 Y HA -0.094 4.457 4.550 0.003 0.000 0.291 121 Y C 2.344 178.218 175.900 -0.044 0.000 1.137 121 Y CA 1.234 59.283 58.100 -0.085 0.000 1.202 121 Y CB -0.093 38.397 38.460 0.050 0.000 0.990 121 Y HN 0.592 nan 8.280 nan 0.000 0.537 122 V N -1.145 118.826 119.914 0.096 0.000 2.490 122 V HA -0.276 3.845 4.120 0.003 0.000 0.250 122 V C 2.080 178.201 176.094 0.044 0.000 1.061 122 V CA 2.009 64.347 62.300 0.064 0.000 1.064 122 V CB -0.692 31.155 31.823 0.041 0.000 0.670 122 V HN 0.341 nan 8.190 nan 0.000 0.461 123 S N -0.596 115.117 115.700 0.022 0.000 2.442 123 S HA -0.267 4.205 4.470 0.003 0.000 0.236 123 S C 1.941 176.566 174.600 0.041 0.000 1.007 123 S CA 1.186 59.404 58.200 0.030 0.000 0.965 123 S CB -0.281 62.932 63.200 0.022 0.000 0.773 123 S HN 0.593 nan 8.310 nan 0.000 0.504 124 Q N 0.387 120.220 119.800 0.056 0.000 2.224 124 Q HA 0.040 4.381 4.340 0.003 0.000 0.203 124 Q C 2.222 178.260 176.000 0.063 0.000 0.970 124 Q CA 1.037 56.885 55.803 0.076 0.000 0.865 124 Q CB 0.035 28.846 28.738 0.121 0.000 0.922 124 Q HN 0.319 nan 8.270 nan 0.000 0.445 125 R N -0.412 120.122 120.500 0.056 0.000 2.225 125 R HA 0.355 4.696 4.340 0.003 0.000 0.194 125 R C -0.247 176.072 176.300 0.033 0.000 0.949 125 R CA 0.671 56.797 56.100 0.044 0.000 1.088 125 R CB -0.208 30.119 30.300 0.044 0.000 1.106 125 R HN 0.052 nan 8.270 nan 0.000 0.566 126 A N 1.756 124.593 122.820 0.029 0.000 2.567 126 A HA 0.004 4.326 4.320 0.003 0.000 0.240 126 A C 0.269 177.865 177.584 0.019 0.000 1.053 126 A CA 0.458 52.506 52.037 0.018 0.000 0.755 126 A CB 0.035 19.042 19.000 0.012 0.000 0.978 126 A HN 0.504 nan 8.150 nan 0.000 0.507 127 D N 1.966 122.374 120.400 0.014 0.000 2.117 127 D HA -0.030 4.612 4.640 0.003 0.000 0.197 127 D C 1.021 177.328 176.300 0.012 0.000 0.987 127 D CA 2.012 56.020 54.000 0.013 0.000 0.829 127 D CB 0.103 40.909 40.800 0.010 0.000 0.961 127 D HN 0.690 nan 8.370 nan 0.000 0.460 128 G N -0.397 108.410 108.800 0.011 0.000 2.563 128 G HA2 0.510 4.471 3.960 0.003 0.000 0.302 128 G HA3 0.510 4.471 3.960 0.003 0.000 0.302 128 G C -1.282 173.628 174.900 0.018 0.000 1.301 128 G CA -0.364 44.744 45.100 0.013 0.000 0.965 128 G HN -0.041 nan 8.290 nan 0.000 0.480 129 V N 0.921 120.855 119.914 0.033 0.000 2.577 129 V HA 0.541 4.663 4.120 0.003 0.000 0.303 129 V C -0.573 175.565 176.094 0.073 0.000 1.042 129 V CA -0.711 61.621 62.300 0.054 0.000 0.872 129 V CB 1.783 33.660 31.823 0.091 0.000 0.998 129 V HN 0.587 nan 8.190 nan 0.000 0.423 130 V N 3.925 123.881 119.914 0.070 0.000 2.407 130 V HA 0.869 4.990 4.120 0.003 0.000 0.291 130 V C 0.182 176.349 176.094 0.122 0.000 1.018 130 V CA -0.316 62.046 62.300 0.103 0.000 0.842 130 V CB 1.578 33.476 31.823 0.124 0.000 0.996 130 V HN 1.026 nan 8.190 nan 0.000 0.426 131 A N 3.173 126.091 122.820 0.163 0.000 2.386 131 A HA 0.802 5.123 4.320 0.003 0.000 0.311 131 A C 0.902 178.569 177.584 0.139 0.000 1.068 131 A CA -0.053 52.093 52.037 0.181 0.000 0.743 131 A CB 1.511 20.636 19.000 0.208 0.000 1.258 131 A HN 2.018 nan 8.150 nan 0.000 0.429 132 G N -0.190 108.678 108.800 0.112 0.000 2.203 132 G HA2 -0.263 3.698 3.960 0.003 0.000 0.263 132 G HA3 -0.263 3.698 3.960 0.003 0.000 0.263 132 G C 0.608 175.558 174.900 0.084 0.000 1.012 132 G CA 0.561 45.708 45.100 0.078 0.000 0.749 132 G HN 1.183 nan 8.290 nan 0.000 0.512 133 C N 0.882 120.242 119.300 0.101 0.000 2.525 133 C HA 0.606 5.067 4.460 0.003 0.000 0.313 133 C C 2.014 177.023 174.990 0.033 0.000 1.311 133 C CA 0.248 59.326 59.018 0.100 0.000 1.725 133 C CB -1.489 26.370 27.740 0.199 0.000 1.926 133 C HN 1.863 nan 8.230 nan 0.000 0.595 134 G N 1.323 110.156 108.800 0.054 0.000 2.641 134 G HA2 -0.254 3.707 3.960 0.003 0.000 0.254 134 G HA3 -0.254 3.707 3.960 0.003 0.000 0.254 134 G C 0.821 175.779 174.900 0.096 0.000 1.315 134 G CA 0.458 45.598 45.100 0.067 0.000 0.907 134 G HN 1.052 nan 8.290 nan 0.000 0.572 135 V N -1.939 118.050 119.914 0.124 0.000 2.867 135 V HA -0.102 4.020 4.120 0.003 0.000 0.260 135 V C 2.413 178.571 176.094 0.107 0.000 1.099 135 V CA 3.005 65.422 62.300 0.195 0.000 1.122 135 V CB -0.589 31.291 31.823 0.096 0.000 0.708 135 V HN 0.874 nan 8.190 nan 0.000 0.490 136 Q N 1.149 120.905 119.800 -0.074 0.000 2.226 136 Q HA -0.088 4.253 4.340 0.003 0.000 0.204 136 Q C 2.168 177.822 176.000 -0.576 0.000 0.975 136 Q CA 1.710 57.322 55.803 -0.318 0.000 0.866 136 Q CB -0.596 27.910 28.738 -0.387 0.000 0.915 136 Q HN 0.749 nan 8.270 nan 0.000 0.440 137 G N -0.417 108.195 108.800 -0.313 0.000 2.450 137 G HA2 -0.268 3.693 3.960 0.003 0.000 0.220 137 G HA3 -0.268 3.693 3.960 0.003 0.000 0.220 137 G C 0.750 175.586 174.900 -0.106 0.000 1.130 137 G CA 0.803 45.778 45.100 -0.208 0.000 0.760 137 G HN 0.413 nan 8.290 nan 0.000 0.557 138 Y N 0.319 120.570 120.300 -0.083 0.000 2.224 138 Y HA -0.069 4.483 4.550 0.003 0.000 0.289 138 Y C 2.977 178.875 175.900 -0.003 0.000 1.146 138 Y CA 0.829 58.924 58.100 -0.008 0.000 1.182 138 Y CB -0.407 38.079 38.460 0.043 0.000 0.983 138 Y HN 0.061 nan 8.280 nan 0.000 0.524 139 V N -0.441 119.519 119.914 0.077 0.000 2.427 139 V HA -0.295 3.827 4.120 0.003 0.000 0.248 139 V C 2.046 178.244 176.094 0.175 0.000 1.051 139 V CA 1.683 64.025 62.300 0.070 0.000 1.048 139 V CB -0.855 30.954 31.823 -0.023 0.000 0.666 139 V HN 0.399 nan 8.190 nan 0.000 0.456 140 F N 0.932 120.928 119.950 0.077 0.000 2.126 140 F HA -0.138 4.391 4.527 0.003 0.000 0.299 140 F C 2.544 178.358 175.800 0.024 0.000 1.096 140 F CA 0.934 58.960 58.000 0.044 0.000 1.255 140 F CB -0.911 38.107 39.000 0.030 0.000 0.997 140 F HN 0.297 nan 8.300 nan 0.000 0.479 141 G N 0.382 109.298 108.800 0.193 0.000 2.446 141 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 141 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 141 G C 1.689 176.639 174.900 0.083 0.000 1.168 141 G CA 1.199 46.356 45.100 0.095 0.000 0.771 141 G HN 0.213 nan 8.290 nan 0.000 0.551 142 V N 0.756 120.733 119.914 0.105 0.000 2.287 142 V HA -0.210 3.911 4.120 0.003 0.000 0.248 142 V C 2.720 178.824 176.094 0.016 0.000 1.053 142 V CA 2.390 64.737 62.300 0.078 0.000 1.027 142 V CB -0.555 31.338 31.823 0.117 0.000 0.646 142 V HN 0.494 nan 8.190 nan 0.000 0.447 143 E N -0.364 119.871 120.200 0.058 0.000 2.077 143 E HA -0.276 4.075 4.350 0.003 0.000 0.193 143 E C 2.397 178.970 176.600 -0.045 0.000 0.989 143 E CA 1.361 57.762 56.400 0.001 0.000 0.800 143 E CB -0.164 29.618 29.700 0.137 0.000 0.746 143 E HN 0.337 nan 8.360 nan 0.000 0.452 144 R N 0.968 121.473 120.500 0.008 0.000 2.075 144 R HA -0.102 4.239 4.340 0.003 0.000 0.232 144 R C 2.069 178.353 176.300 -0.027 0.000 1.126 144 R CA 1.071 57.166 56.100 -0.008 0.000 0.963 144 R CB -0.328 29.979 30.300 0.012 0.000 0.858 144 R HN 0.105 nan 8.270 nan 0.000 0.435 145 I N 0.824 121.381 120.570 -0.023 0.000 2.163 145 I HA -0.207 3.964 4.170 0.003 0.000 0.243 145 I C 2.273 178.351 176.117 -0.064 0.000 1.085 145 I CA 1.672 62.957 61.300 -0.026 0.000 1.347 145 I CB -1.611 36.387 38.000 -0.004 0.000 1.044 145 I HN 0.288 nan 8.210 nan 0.000 0.408 146 A N 1.042 123.777 122.820 -0.142 0.000 1.917 146 A HA -0.197 4.125 4.320 0.003 0.000 0.219 146 A C 2.581 180.075 177.584 -0.150 0.000 1.182 146 A CA 2.441 54.337 52.037 -0.235 0.000 0.633 146 A CB -0.874 17.720 19.000 -0.678 0.000 0.819 146 A HN 0.450 nan 8.150 nan 0.000 0.448 147 A N -0.607 122.141 122.820 -0.120 0.000 1.902 147 A HA 0.004 4.326 4.320 0.003 0.000 0.217 147 A C 2.166 179.732 177.584 -0.030 0.000 1.181 147 A CA 1.501 53.507 52.037 -0.052 0.000 0.623 147 A CB -0.521 18.458 19.000 -0.034 0.000 0.818 147 A HN 0.478 nan 8.150 nan 0.000 0.443 148 L N -1.071 120.136 121.223 -0.027 0.000 2.179 148 L HA -0.065 4.276 4.340 0.003 0.000 0.208 148 L C 2.924 179.789 176.870 -0.008 0.000 1.096 148 L CA 0.795 55.627 54.840 -0.012 0.000 0.779 148 L CB -0.368 41.687 42.059 -0.007 0.000 0.922 148 L HN 0.412 nan 8.230 nan 0.000 0.443 149 A N 0.066 122.878 122.820 -0.013 0.000 2.066 149 A HA 0.124 4.446 4.320 0.003 0.000 0.218 149 A C 1.424 179.007 177.584 -0.000 0.000 1.157 149 A CA 0.990 53.025 52.037 -0.004 0.000 0.670 149 A CB -0.753 18.244 19.000 -0.004 0.000 0.804 149 A HN 0.361 nan 8.150 nan 0.000 0.453 150 G N 0.000 108.798 108.800 -0.003 0.000 5.446 150 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 150 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 150 G CA 0.000 45.104 45.100 0.006 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925