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_F 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 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 S N 0.183 115.889 115.700 0.010 0.000 2.672 3 S HA 0.313 4.783 4.470 0.000 0.000 0.276 3 S C 0.910 175.518 174.600 0.014 0.000 1.207 3 S CA -0.720 57.488 58.200 0.013 0.000 1.002 3 S CB 0.954 64.162 63.200 0.014 0.000 0.998 3 S HN 0.487 nan 8.310 nan 0.000 0.542 4 L N 1.509 122.744 121.223 0.021 0.000 2.079 4 L HA 0.015 4.355 4.340 0.000 0.000 0.210 4 L C 2.875 179.759 176.870 0.024 0.000 1.081 4 L CA 2.231 57.087 54.840 0.028 0.000 0.752 4 L CB -1.414 40.673 42.059 0.046 0.000 0.896 4 L HN 0.981 nan 8.230 nan 0.000 0.433 5 A N -0.808 122.025 122.820 0.023 0.000 1.969 5 A HA -0.164 4.156 4.320 0.000 0.000 0.218 5 A C 2.062 179.647 177.584 0.002 0.000 1.169 5 A CA 1.698 53.744 52.037 0.015 0.000 0.635 5 A CB -0.437 18.572 19.000 0.016 0.000 0.810 5 A HN 0.478 nan 8.150 nan 0.000 0.445 6 N N -0.541 118.157 118.700 -0.003 0.000 2.415 6 N HA 0.277 5.017 4.740 0.000 0.000 0.176 6 N C 0.175 175.665 175.510 -0.034 0.000 1.042 6 N CA 1.060 54.101 53.050 -0.014 0.000 0.902 6 N CB 0.245 38.727 38.487 -0.009 0.000 0.986 6 N HN 0.490 nan 8.380 nan 0.000 0.447 7 A N 0.442 123.239 122.820 -0.039 0.000 2.589 7 A HA 0.560 4.880 4.320 0.000 0.000 0.296 7 A C -2.796 174.745 177.584 -0.073 0.000 1.062 7 A CA -1.126 50.859 52.037 -0.087 0.000 0.686 7 A CB 1.511 20.458 19.000 -0.088 0.000 1.282 7 A HN -0.185 nan 8.150 nan 0.000 0.404 8 P HA 0.372 nan 4.420 nan 0.000 0.272 8 P C -0.585 176.763 177.300 0.080 0.000 1.230 8 P CA 0.038 63.122 63.100 -0.027 0.000 0.788 8 P CB 0.435 32.110 31.700 -0.042 0.000 0.949 9 I N 1.424 122.067 120.570 0.121 0.000 2.371 9 I HA 0.204 4.374 4.170 0.000 0.000 0.290 9 I C 0.926 177.152 176.117 0.181 0.000 1.028 9 I CA -0.665 60.720 61.300 0.141 0.000 1.345 9 I CB 0.622 38.680 38.000 0.096 0.000 1.407 9 I HN 0.246 nan 8.210 nan 0.000 0.501 10 M N 8.372 128.057 119.600 0.141 0.000 2.162 10 M HA 0.396 4.876 4.480 0.000 0.000 0.356 10 M C -0.816 175.462 176.300 -0.037 0.000 1.303 10 M CA 0.425 55.706 55.300 -0.031 0.000 1.116 10 M CB 0.201 32.621 32.600 -0.300 0.000 1.632 10 M HN 0.356 nan 8.290 nan 0.000 0.469 11 I N 7.301 127.830 120.570 -0.068 0.000 2.390 11 I HA 0.329 4.499 4.170 0.000 0.000 0.283 11 I C -1.159 174.774 176.117 -0.307 0.000 1.016 11 I CA -0.424 60.804 61.300 -0.120 0.000 1.151 11 I CB 0.576 38.569 38.000 -0.012 0.000 1.293 11 I HN 0.589 nan 8.210 nan 0.000 0.458 12 L N 6.540 127.655 121.223 -0.180 0.000 2.329 12 L HA 0.565 4.905 4.340 0.000 0.000 0.279 12 L C -0.392 176.428 176.870 -0.082 0.000 1.014 12 L CA -0.646 54.126 54.840 -0.112 0.000 0.814 12 L CB 1.693 43.764 42.059 0.020 0.000 1.257 12 L HN 0.557 nan 8.230 nan 0.000 0.424 13 N N 1.423 120.092 118.700 -0.052 0.000 2.296 13 N HA 0.420 5.161 4.740 0.000 0.000 0.294 13 N C -0.167 175.375 175.510 0.054 0.000 1.033 13 N CA -0.284 52.763 53.050 -0.004 0.000 0.839 13 N CB 2.811 41.270 38.487 -0.047 0.000 1.395 13 N HN 0.770 nan 8.380 nan 0.000 0.479 14 G N 1.326 110.150 108.800 0.039 0.000 2.531 14 G HA2 0.373 4.333 3.960 0.000 0.000 0.253 14 G HA3 0.373 4.333 3.960 0.000 0.000 0.253 14 G C -2.525 172.349 174.900 -0.042 0.000 1.439 14 G CA -0.827 44.293 45.100 0.033 0.000 1.056 14 G HN 0.278 nan 8.290 nan 0.000 0.555 15 P HA 0.059 nan 4.420 nan 0.000 0.269 15 P C -0.231 176.979 177.300 -0.150 0.000 1.209 15 P CA 0.148 63.126 63.100 -0.203 0.000 0.776 15 P CB 0.746 32.198 31.700 -0.413 0.000 0.876 16 N N -0.080 118.551 118.700 -0.115 0.000 2.955 16 N HA -0.174 4.566 4.740 0.000 0.000 0.230 16 N C 1.007 176.453 175.510 -0.106 0.000 0.891 16 N CA 0.909 53.897 53.050 -0.104 0.000 1.002 16 N CB -1.698 36.720 38.487 -0.115 0.000 1.063 16 N HN 0.413 nan 8.380 nan 0.000 0.601 17 L N 1.846 123.019 121.223 -0.083 0.000 2.376 17 L HA -0.056 4.284 4.340 0.000 0.000 0.219 17 L C 2.171 179.025 176.870 -0.026 0.000 1.133 17 L CA 1.072 55.872 54.840 -0.067 0.000 0.816 17 L CB -0.396 41.656 42.059 -0.011 0.000 0.933 17 L HN 0.335 nan 8.230 nan 0.000 0.449 18 N N 1.214 119.909 118.700 -0.008 0.000 2.272 18 N HA -0.222 4.518 4.740 0.000 0.000 0.185 18 N C 1.398 176.904 175.510 -0.008 0.000 1.014 18 N CA 1.404 54.461 53.050 0.012 0.000 0.870 18 N CB -0.442 38.058 38.487 0.022 0.000 0.975 18 N HN 0.417 nan 8.380 nan 0.000 0.433 19 L N 0.445 121.648 121.223 -0.034 0.000 2.629 19 L HA 0.259 4.599 4.340 0.000 0.000 0.230 19 L C 0.425 177.266 176.870 -0.049 0.000 1.151 19 L CA -0.646 54.172 54.840 -0.037 0.000 0.924 19 L CB -0.273 41.760 42.059 -0.044 0.000 1.137 19 L HN 0.060 nan 8.230 nan 0.000 0.457 20 L N 1.136 122.326 121.223 -0.056 0.000 2.499 20 L HA 0.265 4.605 4.340 0.000 0.000 0.273 20 L C 1.214 178.078 176.870 -0.010 0.000 1.195 20 L CA 1.421 56.228 54.840 -0.055 0.000 0.882 20 L CB 0.533 42.572 42.059 -0.033 0.000 1.133 20 L HN 0.340 nan 8.230 nan 0.000 0.483 21 G N 2.622 111.433 108.800 0.018 0.000 2.217 21 G HA2 -0.295 3.666 3.960 0.000 0.000 0.246 21 G HA3 -0.295 3.666 3.960 0.000 0.000 0.246 21 G C 0.837 175.752 174.900 0.024 0.000 0.990 21 G CA 0.498 45.616 45.100 0.029 0.000 0.627 21 G HN 0.640 nan 8.290 nan 0.000 0.522 22 Q N -0.101 119.708 119.800 0.015 0.000 2.432 22 Q HA 0.181 4.521 4.340 0.000 0.000 0.205 22 Q C 1.298 177.313 176.000 0.025 0.000 0.945 22 Q CA 1.166 56.977 55.803 0.014 0.000 0.924 22 Q CB 0.247 28.987 28.738 0.003 0.000 1.016 22 Q HN 0.855 nan 8.270 nan 0.000 0.503 23 R N -2.093 118.432 120.500 0.042 0.000 2.741 23 R HA 0.169 4.509 4.340 0.000 0.000 0.276 23 R C -1.183 175.178 176.300 0.102 0.000 1.028 23 R CA -0.938 55.196 56.100 0.057 0.000 0.865 23 R CB 0.414 30.742 30.300 0.046 0.000 1.268 23 R HN -0.250 nan 8.270 nan 0.000 0.475 24 Q N -0.401 119.458 119.800 0.099 0.000 2.439 24 Q HA -0.104 4.236 4.340 0.000 0.000 0.325 24 Q C -1.574 174.501 176.000 0.125 0.000 1.372 24 Q CA 1.004 56.881 55.803 0.122 0.000 0.909 24 Q CB -0.916 27.952 28.738 0.217 0.000 1.167 24 Q HN 0.633 nan 8.270 nan 0.000 0.418 25 P HA -0.180 nan 4.420 nan 0.000 0.220 25 P C 0.772 178.095 177.300 0.038 0.000 1.148 25 P CA 1.425 64.567 63.100 0.069 0.000 0.803 25 P CB 0.238 31.966 31.700 0.047 0.000 0.782 26 E N 0.060 120.270 120.200 0.016 0.000 2.153 26 E HA -0.108 4.242 4.350 0.000 0.000 0.194 26 E C 2.149 178.715 176.600 -0.057 0.000 0.988 26 E CA 1.037 57.429 56.400 -0.012 0.000 0.811 26 E CB -1.102 28.590 29.700 -0.013 0.000 0.746 26 E HN 0.333 nan 8.360 nan 0.000 0.466 27 I N -1.301 119.211 120.570 -0.098 0.000 2.556 27 I HA -0.082 4.088 4.170 0.000 0.000 0.251 27 I C 1.323 177.205 176.117 -0.392 0.000 1.105 27 I CA 0.824 61.948 61.300 -0.293 0.000 1.436 27 I CB 0.096 37.835 38.000 -0.434 0.000 1.139 27 I HN 0.027 nan 8.210 nan 0.000 0.438 28 Y N 0.781 121.101 120.300 0.034 0.000 2.467 28 Y HA 0.421 4.971 4.550 0.000 0.000 0.250 28 Y C 1.194 177.118 175.900 0.039 0.000 1.155 28 Y CA 0.147 58.274 58.100 0.045 0.000 1.249 28 Y CB 0.613 39.101 38.460 0.047 0.000 1.146 28 Y HN 0.205 nan 8.280 nan 0.000 0.524 29 G N 0.139 109.018 108.800 0.131 0.000 2.796 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.571 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.571 29 G C 0.310 175.260 174.900 0.084 0.000 1.370 29 G CA -0.133 45.020 45.100 0.089 0.000 0.856 29 G HN 0.100 nan 8.290 nan 0.000 0.538 30 S N 0.354 116.084 115.700 0.051 0.000 2.554 30 S HA 0.247 4.717 4.470 0.000 0.000 0.226 30 S C 0.261 174.873 174.600 0.021 0.000 0.980 30 S CA 0.095 58.316 58.200 0.035 0.000 0.939 30 S CB 0.243 63.457 63.200 0.023 0.000 0.832 30 S HN 0.604 nan 8.310 nan 0.000 0.486 31 D N 3.219 123.631 120.400 0.020 0.000 2.304 31 D HA 0.266 4.906 4.640 0.000 0.000 0.247 31 D C 0.715 177.010 176.300 -0.009 0.000 1.089 31 D CA 0.236 54.233 54.000 -0.005 0.000 0.910 31 D CB 1.340 42.130 40.800 -0.017 0.000 1.199 31 D HN 0.276 nan 8.370 nan 0.000 0.426 32 T N -1.237 113.298 114.554 -0.032 0.000 2.862 32 T HA 0.161 4.511 4.350 0.000 0.000 0.276 32 T C 1.253 175.917 174.700 -0.059 0.000 0.974 32 T CA -0.746 61.333 62.100 -0.034 0.000 0.966 32 T CB 0.802 69.648 68.868 -0.038 0.000 1.072 32 T HN 0.075 nan 8.240 nan 0.000 0.538 33 L N 1.002 122.202 121.223 -0.039 0.000 2.131 33 L HA 0.152 4.492 4.340 0.000 0.000 0.210 33 L C 2.809 179.580 176.870 -0.165 0.000 1.092 33 L CA 2.075 56.896 54.840 -0.032 0.000 0.759 33 L CB -1.543 40.565 42.059 0.082 0.000 0.903 33 L HN 0.951 nan 8.230 nan 0.000 0.435 34 A N -0.981 121.753 122.820 -0.144 0.000 1.902 34 A HA -0.212 4.108 4.320 0.000 0.000 0.217 34 A C 1.999 179.435 177.584 -0.246 0.000 1.181 34 A CA 1.823 53.735 52.037 -0.209 0.000 0.623 34 A CB -0.643 18.283 19.000 -0.122 0.000 0.818 34 A HN 0.461 nan 8.150 nan 0.000 0.443 35 D N -0.115 120.179 120.400 -0.176 0.000 2.117 35 D HA -0.115 4.525 4.640 0.000 0.000 0.197 35 D C 2.102 178.274 176.300 -0.214 0.000 0.987 35 D CA 1.532 55.437 54.000 -0.158 0.000 0.829 35 D CB -0.447 40.293 40.800 -0.101 0.000 0.961 35 D HN 0.238 nan 8.370 nan 0.000 0.460 36 V N 1.224 120.979 119.914 -0.265 0.000 2.295 36 V HA -0.240 3.880 4.120 0.000 0.000 0.246 36 V C 2.505 178.306 176.094 -0.489 0.000 1.049 36 V CA 1.887 63.981 62.300 -0.344 0.000 1.024 36 V CB -0.522 31.049 31.823 -0.420 0.000 0.648 36 V HN 0.234 nan 8.190 nan 0.000 0.447 37 E N 0.446 120.127 120.200 -0.865 0.000 2.058 37 E HA -0.259 4.091 4.350 0.000 0.000 0.194 37 E C 2.226 178.540 176.600 -0.476 0.000 0.997 37 E CA 1.531 57.248 56.400 -1.138 0.000 0.801 37 E CB -0.274 28.557 29.700 -1.448 0.000 0.746 37 E HN 0.555 nan 8.360 nan 0.000 0.450 38 A N 1.102 123.723 122.820 -0.332 0.000 1.908 38 A HA -0.167 4.153 4.320 0.000 0.000 0.218 38 A C 2.235 179.741 177.584 -0.130 0.000 1.181 38 A CA 1.279 53.204 52.037 -0.186 0.000 0.627 38 A CB -0.702 18.211 19.000 -0.146 0.000 0.818 38 A HN 0.341 nan 8.150 nan 0.000 0.445 39 L N -0.846 120.296 121.223 -0.134 0.000 2.042 39 L HA -0.280 4.060 4.340 0.000 0.000 0.210 39 L C 2.760 179.612 176.870 -0.030 0.000 1.076 39 L CA 1.518 56.314 54.840 -0.073 0.000 0.749 39 L CB -0.719 41.298 42.059 -0.069 0.000 0.893 39 L HN 0.510 nan 8.230 nan 0.000 0.432 40 C N -1.234 118.043 119.300 -0.039 0.000 2.446 40 C HA -0.114 4.346 4.460 0.000 0.000 0.277 40 C C 2.820 177.833 174.990 0.039 0.000 1.275 40 C CA 0.322 59.367 59.018 0.045 0.000 1.727 40 C CB -0.509 27.304 27.740 0.121 0.000 2.010 40 C HN 0.340 nan 8.230 nan 0.000 0.486 41 V N 1.335 121.241 119.914 -0.013 0.000 2.332 41 V HA -0.264 3.856 4.120 0.000 0.000 0.248 41 V C 2.536 178.637 176.094 0.011 0.000 1.055 41 V CA 2.301 64.599 62.300 -0.004 0.000 1.038 41 V CB -0.674 31.124 31.823 -0.042 0.000 0.651 41 V HN 0.606 nan 8.190 nan 0.000 0.450 42 K N 0.221 120.621 120.400 0.001 0.000 2.057 42 K HA -0.155 4.165 4.320 0.000 0.000 0.207 42 K C 2.176 178.801 176.600 0.041 0.000 1.049 42 K CA 1.563 57.856 56.287 0.011 0.000 0.931 42 K CB -0.342 32.156 32.500 -0.004 0.000 0.714 42 K HN 0.408 nan 8.250 nan 0.000 0.440 43 A N 0.975 123.835 122.820 0.067 0.000 1.898 43 A HA -0.062 4.258 4.320 0.000 0.000 0.216 43 A C 2.322 180.018 177.584 0.186 0.000 1.181 43 A CA 1.771 53.883 52.037 0.124 0.000 0.620 43 A CB -0.783 18.294 19.000 0.129 0.000 0.819 43 A HN 0.492 nan 8.150 nan 0.000 0.442 44 A N -0.220 122.685 122.820 0.140 0.000 1.930 44 A HA 0.220 4.540 4.320 0.000 0.000 0.217 44 A C 2.444 180.109 177.584 0.136 0.000 1.175 44 A CA 1.825 53.953 52.037 0.153 0.000 0.627 44 A CB -0.874 18.187 19.000 0.102 0.000 0.815 44 A HN 1.023 nan 8.150 nan 0.000 0.443 45 A N -0.132 122.734 122.820 0.077 0.000 1.969 45 A HA 0.213 4.533 4.320 0.000 0.000 0.218 45 A C 2.352 179.944 177.584 0.013 0.000 1.169 45 A CA 1.690 53.751 52.037 0.040 0.000 0.635 45 A CB -0.807 18.204 19.000 0.018 0.000 0.810 45 A HN 1.053 nan 8.150 nan 0.000 0.445 46 A N -1.625 121.189 122.820 -0.010 0.000 2.178 46 A HA -0.122 4.198 4.320 0.000 0.000 0.218 46 A C 1.644 179.049 177.584 -0.298 0.000 1.157 46 A CA 1.220 53.175 52.037 -0.136 0.000 0.689 46 A CB -0.643 18.265 19.000 -0.153 0.000 0.787 46 A HN 0.671 nan 8.150 nan 0.000 0.465 47 H N -1.665 117.419 119.070 0.023 0.000 2.594 47 H HA 0.270 4.826 4.556 0.000 0.000 0.279 47 H C 1.484 176.822 175.328 0.018 0.000 1.042 47 H CA 0.479 56.541 56.048 0.023 0.000 1.177 47 H CB 0.297 30.077 29.762 0.029 0.000 1.524 47 H HN 0.591 nan 8.280 nan 0.000 0.537 48 G N 1.042 109.886 108.800 0.074 0.000 2.143 48 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 48 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 48 G C 0.638 175.573 174.900 0.059 0.000 0.991 48 G CA 0.307 45.437 45.100 0.050 0.000 0.689 48 G HN 0.699 nan 8.290 nan 0.000 0.522 49 G N -1.412 107.436 108.800 0.081 0.000 2.820 49 G HA2 0.984 4.944 3.960 0.000 0.000 0.291 49 G HA3 0.984 4.944 3.960 0.000 0.000 0.291 49 G C -0.070 174.861 174.900 0.051 0.000 1.323 49 G CA 0.557 45.696 45.100 0.064 0.000 1.055 49 G HN 1.391 nan 8.290 nan 0.000 0.520 50 T N -3.150 111.430 114.554 0.043 0.000 2.864 50 T HA 0.703 5.053 4.350 0.000 0.000 0.299 50 T C -0.559 174.175 174.700 0.058 0.000 1.166 50 T CA -0.371 61.753 62.100 0.039 0.000 1.007 50 T CB 1.335 70.214 68.868 0.018 0.000 1.219 50 T HN 1.552 nan 8.240 nan 0.000 0.506 51 V N -1.436 118.519 119.914 0.068 0.000 2.914 51 V HA 0.832 4.952 4.120 0.000 0.000 0.314 51 V C -1.487 174.673 176.094 0.108 0.000 1.084 51 V CA -0.805 61.559 62.300 0.107 0.000 0.963 51 V CB 1.984 33.895 31.823 0.145 0.000 1.025 51 V HN 1.020 nan 8.190 nan 0.000 0.432 52 D N 2.768 123.247 120.400 0.132 0.000 2.438 52 D HA 0.336 4.976 4.640 0.000 0.000 0.257 52 D C -1.332 175.004 176.300 0.061 0.000 1.148 52 D CA -0.283 53.776 54.000 0.099 0.000 0.902 52 D CB 0.932 41.833 40.800 0.169 0.000 1.062 52 D HN 0.566 nan 8.370 nan 0.000 0.518 53 F N 3.737 123.646 119.950 -0.069 0.000 2.411 53 F HA 0.470 4.997 4.527 0.000 0.000 0.355 53 F C 0.137 175.863 175.800 -0.123 0.000 1.117 53 F CA -0.273 57.682 58.000 -0.074 0.000 1.139 53 F CB 0.489 39.455 39.000 -0.058 0.000 1.120 53 F HN 0.141 nan 8.300 nan 0.000 0.493 54 R N 3.945 124.221 120.500 -0.373 0.000 2.808 54 R HA 0.444 4.784 4.340 0.000 0.000 0.272 54 R C -1.549 174.681 176.300 -0.117 0.000 0.995 54 R CA -1.209 54.726 56.100 -0.276 0.000 0.917 54 R CB 2.273 32.159 30.300 -0.690 0.000 1.217 54 R HN 0.492 nan 8.270 nan 0.000 0.471 55 Q N 1.409 121.290 119.800 0.133 0.000 2.315 55 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 55 Q C -1.798 174.413 176.000 0.351 0.000 1.053 55 Q CA -0.260 55.664 55.803 0.202 0.000 0.817 55 Q CB 2.699 31.512 28.738 0.124 0.000 1.326 55 Q HN 0.636 nan 8.270 nan 0.000 0.423 56 S N 2.530 118.381 115.700 0.251 0.000 2.556 56 S HA 0.482 4.952 4.470 0.000 0.000 0.271 56 S C -0.478 174.163 174.600 0.069 0.000 1.135 56 S CA -0.480 57.814 58.200 0.156 0.000 0.858 56 S CB 1.063 64.230 63.200 -0.056 0.000 1.114 56 S HN 0.679 nan 8.310 nan 0.000 0.468 57 N N 1.475 120.174 118.700 -0.002 0.000 2.336 57 N HA 0.121 4.862 4.740 0.000 0.000 0.189 57 N C -0.578 174.823 175.510 -0.182 0.000 1.113 57 N CA 0.358 53.316 53.050 -0.153 0.000 0.858 57 N CB -0.034 38.290 38.487 -0.273 0.000 0.970 57 N HN 0.575 nan 8.380 nan 0.000 0.471 58 H N 0.364 119.474 119.070 0.067 0.000 2.476 58 H HA 0.103 4.659 4.556 0.000 0.000 0.328 58 H C 0.888 176.145 175.328 -0.119 0.000 1.073 58 H CA -0.229 55.814 56.048 -0.008 0.000 1.229 58 H CB 2.289 31.973 29.762 -0.130 0.000 1.432 58 H HN 0.194 nan 8.280 nan 0.000 0.477 59 E N 3.162 123.224 120.200 -0.230 0.000 2.051 59 E HA -0.126 4.224 4.350 0.000 0.000 0.192 59 E C 1.984 178.376 176.600 -0.347 0.000 0.991 59 E CA 1.156 57.198 56.400 -0.597 0.000 0.799 59 E CB -0.147 28.987 29.700 -0.944 0.000 0.748 59 E HN 0.901 nan 8.360 nan 0.000 0.449 60 G N 0.850 109.497 108.800 -0.255 0.000 2.442 60 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 60 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 60 G C 1.439 176.150 174.900 -0.315 0.000 1.141 60 G CA 0.969 45.925 45.100 -0.240 0.000 0.763 60 G HN 0.423 nan 8.290 nan 0.000 0.554 61 E N -0.082 119.899 120.200 -0.365 0.000 2.072 61 E HA -0.044 4.306 4.350 0.000 0.000 0.191 61 E C 2.513 178.594 176.600 -0.864 0.000 0.985 61 E CA 0.467 56.465 56.400 -0.670 0.000 0.801 61 E CB -0.189 29.080 29.700 -0.718 0.000 0.750 61 E HN 0.459 nan 8.360 nan 0.000 0.452 62 L N 0.158 121.058 121.223 -0.538 0.000 2.042 62 L HA -0.198 4.142 4.340 0.000 0.000 0.210 62 L C 2.503 179.225 176.870 -0.247 0.000 1.076 62 L CA 0.755 55.416 54.840 -0.299 0.000 0.749 62 L CB -0.393 41.592 42.059 -0.124 0.000 0.893 62 L HN 0.103 nan 8.230 nan 0.000 0.432 63 V N -0.235 119.490 119.914 -0.316 0.000 2.287 63 V HA -0.320 3.800 4.120 0.000 0.000 0.248 63 V C 2.171 177.934 176.094 -0.552 0.000 1.053 63 V CA 2.017 64.081 62.300 -0.393 0.000 1.027 63 V CB -0.514 31.092 31.823 -0.361 0.000 0.646 63 V HN 0.442 nan 8.190 nan 0.000 0.447 64 D N -1.042 119.108 120.400 -0.416 0.000 2.123 64 D HA -0.185 4.455 4.640 0.000 0.000 0.196 64 D C 1.952 178.242 176.300 -0.016 0.000 0.992 64 D CA 1.234 55.082 54.000 -0.254 0.000 0.833 64 D CB -0.247 40.431 40.800 -0.204 0.000 0.954 64 D HN 0.532 nan 8.370 nan 0.000 0.455 65 W N 0.974 122.190 121.300 -0.141 0.000 2.402 65 W HA 0.062 4.722 4.660 0.000 0.000 0.286 65 W C 2.322 178.762 176.519 -0.131 0.000 1.221 65 W CA -0.094 57.181 57.345 -0.116 0.000 1.257 65 W CB -1.081 28.314 29.460 -0.109 0.000 1.120 65 W HN 0.038 nan 8.180 nan 0.000 0.551 66 I N -0.702 119.905 120.570 0.061 0.000 2.179 66 I HA -0.324 3.846 4.170 0.000 0.000 0.242 66 I C 2.282 178.461 176.117 0.103 0.000 1.088 66 I CA 1.610 62.923 61.300 0.022 0.000 1.357 66 I CB -0.766 37.217 38.000 -0.028 0.000 1.051 66 I HN 0.037 nan 8.210 nan 0.000 0.409 67 H N -0.142 118.953 119.070 0.041 0.000 2.387 67 H HA -0.218 4.338 4.556 0.000 0.000 0.299 67 H C 2.210 177.571 175.328 0.055 0.000 1.099 67 H CA 1.307 57.378 56.048 0.038 0.000 1.315 67 H CB 0.006 29.785 29.762 0.030 0.000 1.380 67 H HN 0.412 nan 8.280 nan 0.000 0.513 68 E N 1.142 121.458 120.200 0.194 0.000 2.051 68 E HA -0.185 4.165 4.350 0.000 0.000 0.192 68 E C 2.460 179.138 176.600 0.128 0.000 0.991 68 E CA 0.842 57.331 56.400 0.149 0.000 0.799 68 E CB -0.063 29.722 29.700 0.141 0.000 0.748 68 E HN 0.456 nan 8.360 nan 0.000 0.449 69 A N 1.763 124.586 122.820 0.006 0.000 1.902 69 A HA -0.223 4.097 4.320 0.000 0.000 0.217 69 A C 2.216 179.873 177.584 0.122 0.000 1.181 69 A CA 1.647 53.658 52.037 -0.043 0.000 0.623 69 A CB -0.684 18.213 19.000 -0.171 0.000 0.818 69 A HN 0.309 nan 8.150 nan 0.000 0.443 70 R N -0.300 120.260 120.500 0.101 0.000 2.103 70 R HA -0.137 4.203 4.340 0.000 0.000 0.242 70 R C 1.597 177.952 176.300 0.092 0.000 1.142 70 R CA 2.023 58.178 56.100 0.092 0.000 0.960 70 R CB -0.344 30.010 30.300 0.091 0.000 0.858 70 R HN 0.528 nan 8.270 nan 0.000 0.439 71 L N -0.361 120.927 121.223 0.108 0.000 2.416 71 L HA 0.101 4.441 4.340 0.000 0.000 0.216 71 L C 1.237 178.165 176.870 0.097 0.000 1.098 71 L CA 0.307 55.199 54.840 0.086 0.000 0.840 71 L CB 0.031 42.136 42.059 0.075 0.000 0.981 71 L HN 0.210 nan 8.230 nan 0.000 0.462 72 N N -2.079 116.724 118.700 0.171 0.000 2.193 72 N HA 0.106 4.846 4.740 0.000 0.000 0.210 72 N C -0.118 175.362 175.510 -0.049 0.000 1.215 72 N CA 0.102 53.211 53.050 0.097 0.000 0.901 72 N CB 0.887 39.446 38.487 0.121 0.000 1.060 72 N HN 0.282 nan 8.380 nan 0.000 0.508 73 H N -0.823 118.256 119.070 0.015 0.000 2.710 73 H HA 0.249 4.805 4.556 0.000 0.000 0.361 73 H C 1.048 176.384 175.328 0.014 0.000 1.175 73 H CA -0.886 55.169 56.048 0.012 0.000 1.206 73 H CB 1.450 31.218 29.762 0.010 0.000 1.750 73 H HN 0.061 nan 8.280 nan 0.000 0.553 74 C N -0.643 118.724 119.300 0.111 0.000 2.697 74 C HA 0.716 5.176 4.460 0.000 0.000 0.267 74 C C 0.943 175.973 174.990 0.067 0.000 1.278 74 C CA 0.416 59.474 59.018 0.067 0.000 1.708 74 C CB -1.243 26.519 27.740 0.037 0.000 1.860 74 C HN 0.901 nan 8.230 nan 0.000 0.589 75 G N -0.165 108.688 108.800 0.088 0.000 2.328 75 G HA2 0.510 4.470 3.960 0.000 0.000 0.295 75 G HA3 0.510 4.470 3.960 0.000 0.000 0.295 75 G C -1.936 172.995 174.900 0.052 0.000 1.413 75 G CA -0.688 44.446 45.100 0.057 0.000 0.817 75 G HN 0.263 nan 8.290 nan 0.000 0.546 76 I N 0.375 120.960 120.570 0.025 0.000 2.499 76 I HA 0.439 4.609 4.170 0.000 0.000 0.288 76 I C -0.452 175.665 176.117 -0.001 0.000 1.048 76 I CA -1.090 60.212 61.300 0.004 0.000 1.062 76 I CB 2.310 40.306 38.000 -0.008 0.000 1.238 76 I HN 0.245 nan 8.210 nan 0.000 0.426 77 V N 7.270 127.183 119.914 -0.001 0.000 2.370 77 V HA 0.486 4.606 4.120 0.000 0.000 0.279 77 V C -0.238 175.828 176.094 -0.046 0.000 1.029 77 V CA -0.500 61.791 62.300 -0.015 0.000 0.870 77 V CB 1.890 33.733 31.823 0.033 0.000 0.984 77 V HN 0.531 nan 8.190 nan 0.000 0.451 78 I N 4.568 125.084 120.570 -0.090 0.000 2.533 78 I HA 0.527 4.697 4.170 0.000 0.000 0.290 78 I C -0.898 175.115 176.117 -0.173 0.000 1.056 78 I CA -0.500 60.745 61.300 -0.092 0.000 1.057 78 I CB 2.013 39.980 38.000 -0.056 0.000 1.240 78 I HN 0.611 nan 8.210 nan 0.000 0.423 79 N N 9.088 127.704 118.700 -0.140 0.000 2.621 79 N HA 0.437 5.177 4.740 0.000 0.000 0.237 79 N C -2.267 173.201 175.510 -0.070 0.000 0.997 79 N CA -2.501 50.438 53.050 -0.185 0.000 0.918 79 N CB 1.484 39.911 38.487 -0.101 0.000 1.122 79 N HN 0.312 nan 8.380 nan 0.000 0.510 80 P HA 0.077 nan 4.420 nan 0.000 0.237 80 P C 0.531 177.845 177.300 0.023 0.000 1.178 80 P CA 0.642 63.755 63.100 0.022 0.000 0.766 80 P CB 0.138 31.860 31.700 0.036 0.000 0.876 81 A N 0.634 123.466 122.820 0.022 0.000 5.584 81 A HA -0.295 4.025 4.320 0.000 0.000 0.303 81 A C 2.015 179.589 177.584 -0.016 0.000 1.923 81 A CA 1.808 53.859 52.037 0.023 0.000 0.717 81 A CB -2.170 16.806 19.000 -0.041 0.000 1.281 81 A HN 0.303 nan 8.150 nan 0.000 0.379 82 A N -2.400 120.372 122.820 -0.080 0.000 2.024 82 A HA 0.042 4.362 4.320 0.000 0.000 0.220 82 A C 1.810 179.398 177.584 0.007 0.000 1.164 82 A CA 2.265 54.304 52.037 0.004 0.000 0.643 82 A CB -0.812 18.118 19.000 -0.116 0.000 0.806 82 A HN 1.006 nan 8.150 nan 0.000 0.451 83 Y N 0.358 120.669 120.300 0.018 0.000 2.574 83 Y HA -0.145 4.405 4.550 0.000 0.000 0.294 83 Y C 2.750 178.639 175.900 -0.017 0.000 1.142 83 Y CA 0.361 58.465 58.100 0.007 0.000 1.314 83 Y CB -0.164 38.286 38.460 -0.017 0.000 0.991 83 Y HN 0.299 nan 8.280 nan 0.000 0.555 84 S N -0.679 115.008 115.700 -0.022 0.000 2.387 84 S HA -0.214 4.256 4.470 0.000 0.000 0.230 84 S C 1.337 175.864 174.600 -0.121 0.000 1.035 84 S CA 1.448 59.552 58.200 -0.161 0.000 1.014 84 S CB -0.330 62.607 63.200 -0.438 0.000 0.836 84 S HN 0.591 nan 8.310 nan 0.000 0.466 85 H N 0.193 119.397 119.070 0.223 0.000 2.551 85 H HA 0.167 4.723 4.556 0.000 0.000 0.266 85 H C 2.138 177.699 175.328 0.388 0.000 0.964 85 H CA 1.576 57.767 56.048 0.239 0.000 1.180 85 H CB -0.102 29.795 29.762 0.224 0.000 1.408 85 H HN 0.631 nan 8.280 nan 0.000 0.563 86 T N -3.667 111.165 114.554 0.462 0.000 2.966 86 T HA 0.103 4.453 4.350 0.000 0.000 0.254 86 T C 0.991 175.796 174.700 0.174 0.000 0.961 86 T CA -0.189 62.136 62.100 0.374 0.000 0.915 86 T CB -0.004 69.025 68.868 0.269 0.000 1.186 86 T HN 0.020 nan 8.240 nan 0.000 0.505 87 S N 1.827 117.613 115.700 0.144 0.000 2.592 87 S HA 0.422 4.892 4.470 0.000 0.000 0.305 87 S C 1.271 175.728 174.600 -0.238 0.000 1.118 87 S CA -0.567 57.584 58.200 -0.082 0.000 1.075 87 S CB 0.035 63.188 63.200 -0.079 0.000 1.107 87 S HN 0.275 nan 8.310 nan 0.000 0.503 88 V N 5.231 124.862 119.914 -0.472 0.000 2.407 88 V HA -0.189 3.931 4.120 0.000 0.000 0.248 88 V C 2.763 178.734 176.094 -0.206 0.000 1.055 88 V CA 2.176 64.211 62.300 -0.442 0.000 1.049 88 V CB -1.276 30.288 31.823 -0.431 0.000 0.662 88 V HN 0.885 nan 8.190 nan 0.000 0.455 89 A N 0.135 122.845 122.820 -0.183 0.000 1.917 89 A HA -0.230 4.090 4.320 0.000 0.000 0.219 89 A C 2.195 179.710 177.584 -0.115 0.000 1.182 89 A CA 2.214 54.169 52.037 -0.138 0.000 0.633 89 A CB -0.569 18.333 19.000 -0.162 0.000 0.819 89 A HN 0.523 nan 8.150 nan 0.000 0.448 90 I N -0.909 119.587 120.570 -0.124 0.000 2.315 90 I HA -0.199 3.971 4.170 0.000 0.000 0.248 90 I C 2.398 178.496 176.117 -0.031 0.000 1.117 90 I CA 1.049 62.299 61.300 -0.083 0.000 1.404 90 I CB -0.248 37.711 38.000 -0.069 0.000 1.071 90 I HN 0.430 nan 8.210 nan 0.000 0.419 91 L N 0.921 122.135 121.223 -0.015 0.000 2.012 91 L HA -0.266 4.075 4.340 0.000 0.000 0.210 91 L C 1.901 178.781 176.870 0.017 0.000 1.073 91 L CA 2.083 56.937 54.840 0.023 0.000 0.748 91 L CB -0.832 41.263 42.059 0.059 0.000 0.891 91 L HN 0.168 nan 8.230 nan 0.000 0.431 92 D N -0.169 120.228 120.400 -0.006 0.000 2.144 92 D HA -0.121 4.519 4.640 0.000 0.000 0.199 92 D C 2.202 178.528 176.300 0.043 0.000 0.984 92 D CA 1.451 55.458 54.000 0.012 0.000 0.834 92 D CB -0.162 40.635 40.800 -0.005 0.000 0.955 92 D HN 0.535 nan 8.370 nan 0.000 0.465 93 A N 0.580 123.424 122.820 0.040 0.000 1.877 93 A HA -0.112 4.208 4.320 0.000 0.000 0.216 93 A C 2.366 180.001 177.584 0.086 0.000 1.186 93 A CA 0.871 52.963 52.037 0.092 0.000 0.620 93 A CB -0.774 18.204 19.000 -0.036 0.000 0.822 93 A HN 0.219 nan 8.150 nan 0.000 0.443 94 L N -0.163 121.086 121.223 0.042 0.000 2.131 94 L HA -0.187 4.153 4.340 0.000 0.000 0.210 94 L C 1.988 178.885 176.870 0.045 0.000 1.092 94 L CA 1.014 55.879 54.840 0.041 0.000 0.759 94 L CB -0.655 41.421 42.059 0.028 0.000 0.903 94 L HN 0.340 nan 8.230 nan 0.000 0.435 95 N N -0.346 118.380 118.700 0.044 0.000 2.364 95 N HA -0.133 4.607 4.740 0.000 0.000 0.183 95 N C 1.861 177.393 175.510 0.036 0.000 1.022 95 N CA 1.703 54.776 53.050 0.038 0.000 0.883 95 N CB -0.328 38.180 38.487 0.035 0.000 0.965 95 N HN 0.451 nan 8.380 nan 0.000 0.438 96 T N -3.246 111.337 114.554 0.048 0.000 3.160 96 T HA 0.030 4.380 4.350 0.000 0.000 0.257 96 T C 1.174 175.895 174.700 0.035 0.000 1.147 96 T CA 0.090 62.209 62.100 0.033 0.000 1.064 96 T CB -0.654 68.229 68.868 0.026 0.000 0.949 96 T HN 0.073 nan 8.240 nan 0.000 0.526 97 C N 3.549 122.876 119.300 0.045 0.000 2.874 97 C HA 0.273 4.734 4.460 0.000 0.000 0.523 97 C C 0.343 175.352 174.990 0.032 0.000 1.234 97 C CA -1.624 57.419 59.018 0.043 0.000 1.485 97 C CB -2.105 25.665 27.740 0.049 0.000 1.916 97 C HN 0.501 nan 8.230 nan 0.000 0.630 98 D N 1.249 121.664 120.400 0.025 0.000 2.581 98 D HA 0.176 4.816 4.640 0.000 0.000 0.238 98 D C 1.351 177.663 176.300 0.021 0.000 1.145 98 D CA 1.870 55.883 54.000 0.020 0.000 0.866 98 D CB 0.532 41.341 40.800 0.015 0.000 1.151 98 D HN 0.757 nan 8.370 nan 0.000 0.500 99 G N 1.936 110.748 108.800 0.020 0.000 2.184 99 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 99 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 99 G C 0.278 175.190 174.900 0.021 0.000 0.975 99 G CA 0.144 45.255 45.100 0.019 0.000 0.642 99 G HN 0.488 nan 8.290 nan 0.000 0.536 100 L N 2.589 123.827 121.223 0.026 0.000 2.290 100 L HA 0.626 4.966 4.340 0.000 0.000 0.284 100 L C -1.786 175.098 176.870 0.025 0.000 1.078 100 L CA -2.171 52.687 54.840 0.029 0.000 0.815 100 L CB 0.598 42.680 42.059 0.038 0.000 1.162 100 L HN -0.086 nan 8.230 nan 0.000 0.435 101 P HA 0.148 nan 4.420 nan 0.000 0.267 101 P C -1.311 175.998 177.300 0.016 0.000 1.205 101 P CA -0.004 63.105 63.100 0.016 0.000 0.765 101 P CB 0.801 32.508 31.700 0.012 0.000 0.828 102 V N 4.497 124.417 119.914 0.011 0.000 2.577 102 V HA 0.361 4.481 4.120 0.000 0.000 0.303 102 V C -0.167 175.925 176.094 -0.002 0.000 1.042 102 V CA -0.630 61.674 62.300 0.006 0.000 0.872 102 V CB 2.441 34.269 31.823 0.008 0.000 0.998 102 V HN 0.204 nan 8.190 nan 0.000 0.423 103 V N 3.732 123.638 119.914 -0.014 0.000 2.531 103 V HA 0.465 4.585 4.120 0.000 0.000 0.301 103 V C -0.169 175.887 176.094 -0.064 0.000 1.034 103 V CA -0.636 61.649 62.300 -0.025 0.000 0.865 103 V CB 1.953 33.769 31.823 -0.012 0.000 0.995 103 V HN 0.961 nan 8.190 nan 0.000 0.424 104 E N 3.542 123.695 120.200 -0.077 0.000 2.216 104 E HA 0.640 4.990 4.350 0.000 0.000 0.279 104 E C -1.600 174.859 176.600 -0.236 0.000 0.997 104 E CA -0.381 55.926 56.400 -0.154 0.000 0.817 104 E CB 1.836 31.476 29.700 -0.099 0.000 1.096 104 E HN 0.479 nan 8.360 nan 0.000 0.393 105 V N 5.121 124.788 119.914 -0.411 0.000 2.588 105 V HA 0.312 4.433 4.120 0.000 0.000 0.304 105 V C -0.813 174.892 176.094 -0.647 0.000 1.042 105 V CA -0.829 61.193 62.300 -0.464 0.000 0.877 105 V CB 1.829 33.279 31.823 -0.621 0.000 0.996 105 V HN 0.705 nan 8.190 nan 0.000 0.425 106 H N 4.598 123.612 119.070 -0.094 0.000 2.609 106 H HA 0.485 5.041 4.556 0.000 0.000 0.344 106 H C 0.735 176.072 175.328 0.015 0.000 1.040 106 H CA -0.492 55.544 56.048 -0.021 0.000 1.216 106 H CB 2.473 32.235 29.762 -0.001 0.000 1.529 106 H HN 0.511 nan 8.280 nan 0.000 0.519 107 I N 1.348 122.034 120.570 0.192 0.000 2.179 107 I HA -0.202 3.968 4.170 0.000 0.000 0.242 107 I C 1.370 177.552 176.117 0.108 0.000 1.088 107 I CA 1.038 62.453 61.300 0.191 0.000 1.357 107 I CB 0.057 38.267 38.000 0.349 0.000 1.051 107 I HN 0.403 nan 8.210 nan 0.000 0.409 108 S N 0.883 116.628 115.700 0.074 0.000 2.632 108 S HA 0.142 4.612 4.470 0.000 0.000 0.271 108 S C 0.196 174.786 174.600 -0.017 0.000 1.260 108 S CA -0.738 57.422 58.200 -0.066 0.000 1.010 108 S CB 1.153 64.218 63.200 -0.224 0.000 0.965 108 S HN 0.217 nan 8.310 nan 0.000 0.534 109 N N 1.652 120.321 118.700 -0.052 0.000 2.663 109 N HA 0.101 4.842 4.740 0.000 0.000 0.250 109 N C 1.217 176.645 175.510 -0.137 0.000 1.129 109 N CA -0.719 52.307 53.050 -0.039 0.000 0.995 109 N CB -0.622 37.866 38.487 0.001 0.000 1.324 109 N HN 0.783 nan 8.380 nan 0.000 0.512 110 I N -0.038 120.372 120.570 -0.267 0.000 2.381 110 I HA -0.270 3.900 4.170 0.000 0.000 0.255 110 I C 1.047 176.920 176.117 -0.408 0.000 1.140 110 I CA 1.319 62.398 61.300 -0.368 0.000 1.404 110 I CB -0.374 37.338 38.000 -0.479 0.000 1.075 110 I HN 0.327 nan 8.210 nan 0.000 0.433 111 H N 1.363 120.342 119.070 -0.153 0.000 2.521 111 H HA -0.013 4.543 4.556 0.000 0.000 0.286 111 H C 1.566 176.717 175.328 -0.295 0.000 1.034 111 H CA 1.150 57.001 56.048 -0.329 0.000 1.278 111 H CB -0.190 29.427 29.762 -0.241 0.000 1.386 111 H HN 0.672 nan 8.280 nan 0.000 0.567 112 Q N 0.223 119.981 119.800 -0.070 0.000 2.392 112 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 112 Q C 0.830 176.820 176.000 -0.015 0.000 0.917 112 Q CA -0.007 55.773 55.803 -0.038 0.000 0.939 112 Q CB 0.888 29.605 28.738 -0.036 0.000 1.063 112 Q HN 0.362 nan 8.270 nan 0.000 0.516 113 R N 0.425 120.914 120.500 -0.018 0.000 2.751 113 R HA 0.256 4.596 4.340 0.000 0.000 0.217 113 R C -0.244 175.992 176.300 -0.107 0.000 1.436 113 R CA -0.840 55.212 56.100 -0.080 0.000 1.006 113 R CB 0.325 30.527 30.300 -0.163 0.000 2.065 113 R HN -0.042 nan 8.270 nan 0.000 0.525 114 E N 1.557 121.535 120.200 -0.369 0.000 2.437 114 E HA -0.021 4.329 4.350 0.000 0.000 0.263 114 E C -1.875 174.225 176.600 -0.834 0.000 1.030 114 E CA -0.832 55.230 56.400 -0.563 0.000 0.934 114 E CB 0.131 29.304 29.700 -0.878 0.000 0.943 114 E HN 0.251 nan 8.360 nan 0.000 0.444 115 P HA -0.165 nan 4.420 nan 0.000 0.218 115 P C 0.738 177.616 177.300 -0.703 0.000 1.148 115 P CA 1.003 63.438 63.100 -1.107 0.000 0.822 115 P CB -0.027 31.396 31.700 -0.461 0.000 0.784 116 F N -0.654 119.074 119.950 -0.371 0.000 2.451 116 F HA 0.008 4.535 4.527 0.000 0.000 0.299 116 F C 1.607 177.155 175.800 -0.419 0.000 1.101 116 F CA 0.687 58.524 58.000 -0.271 0.000 1.436 116 F CB -1.294 37.600 39.000 -0.177 0.000 1.074 116 F HN -0.222 nan 8.300 nan 0.000 0.553 117 R N -0.251 119.741 120.500 -0.845 0.000 2.310 117 R HA 0.074 4.414 4.340 0.000 0.000 0.202 117 R C 1.428 177.544 176.300 -0.306 0.000 0.933 117 R CA 0.575 56.133 56.100 -0.902 0.000 1.054 117 R CB -0.690 29.192 30.300 -0.695 0.000 0.985 117 R HN 0.555 nan 8.270 nan 0.000 0.489 118 H N -1.021 117.903 119.070 -0.244 0.000 2.428 118 H HA -0.025 4.531 4.556 0.000 0.000 0.296 118 H C 0.680 176.028 175.328 0.034 0.000 1.062 118 H CA 0.345 56.338 56.048 -0.092 0.000 1.350 118 H CB 0.223 29.976 29.762 -0.015 0.000 1.403 118 H HN 0.138 nan 8.280 nan 0.000 0.533 119 H N 0.688 119.820 119.070 0.105 0.000 2.458 119 H HA 0.299 4.855 4.556 0.000 0.000 0.330 119 H C -0.979 174.425 175.328 0.128 0.000 1.111 119 H CA -0.306 55.778 56.048 0.061 0.000 1.245 119 H CB 1.785 31.522 29.762 -0.042 0.000 1.456 119 H HN 0.053 nan 8.280 nan 0.000 0.488 120 S N 4.307 119.622 115.700 -0.642 0.000 2.561 120 S HA 0.196 4.666 4.470 0.000 0.000 0.303 120 S C 0.125 174.315 174.600 -0.684 0.000 1.110 120 S CA -0.652 57.260 58.200 -0.481 0.000 1.034 120 S CB 0.631 63.745 63.200 -0.144 0.000 1.010 120 S HN 0.636 nan 8.310 nan 0.000 0.482 121 Y N 3.123 123.229 120.300 -0.324 0.000 2.352 121 Y HA -0.069 4.481 4.550 0.000 0.000 0.292 121 Y C 2.303 178.177 175.900 -0.043 0.000 1.136 121 Y CA 1.082 59.131 58.100 -0.084 0.000 1.227 121 Y CB -0.065 38.430 38.460 0.058 0.000 0.991 121 Y HN 0.581 nan 8.280 nan 0.000 0.545 122 V N -1.250 118.719 119.914 0.091 0.000 2.515 122 V HA -0.256 3.864 4.120 0.000 0.000 0.250 122 V C 2.096 178.215 176.094 0.041 0.000 1.058 122 V CA 1.940 64.276 62.300 0.061 0.000 1.064 122 V CB -0.634 31.212 31.823 0.037 0.000 0.675 122 V HN 0.334 nan 8.190 nan 0.000 0.461 123 S N -0.528 115.185 115.700 0.020 0.000 2.419 123 S HA -0.247 4.223 4.470 0.000 0.000 0.235 123 S C 1.928 176.551 174.600 0.038 0.000 1.019 123 S CA 1.187 59.404 58.200 0.028 0.000 0.982 123 S CB -0.290 62.921 63.200 0.018 0.000 0.789 123 S HN 0.665 nan 8.310 nan 0.000 0.490 124 Q N 0.057 119.889 119.800 0.053 0.000 2.226 124 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 124 Q C 2.290 178.326 176.000 0.061 0.000 0.975 124 Q CA 1.138 56.985 55.803 0.073 0.000 0.866 124 Q CB -0.041 28.768 28.738 0.118 0.000 0.915 124 Q HN 0.287 nan 8.270 nan 0.000 0.440 125 R N 0.290 120.823 120.500 0.054 0.000 2.225 125 R HA 0.219 4.559 4.340 0.000 0.000 0.194 125 R C -0.048 176.271 176.300 0.031 0.000 0.949 125 R CA 0.712 56.837 56.100 0.043 0.000 1.088 125 R CB -0.171 30.156 30.300 0.044 0.000 1.106 125 R HN 0.048 nan 8.270 nan 0.000 0.566 126 A N 1.730 124.566 122.820 0.027 0.000 2.565 126 A HA 0.014 4.334 4.320 0.000 0.000 0.237 126 A C 0.258 177.852 177.584 0.017 0.000 1.053 126 A CA 0.452 52.498 52.037 0.016 0.000 0.755 126 A CB 0.048 19.053 19.000 0.009 0.000 0.980 126 A HN 0.509 nan 8.150 nan 0.000 0.506 127 D N 1.899 122.306 120.400 0.012 0.000 2.084 127 D HA -0.024 4.616 4.640 0.000 0.000 0.194 127 D C 1.037 177.343 176.300 0.010 0.000 0.990 127 D CA 2.074 56.080 54.000 0.011 0.000 0.826 127 D CB 0.016 40.821 40.800 0.008 0.000 0.971 127 D HN 0.692 nan 8.370 nan 0.000 0.453 128 G N -0.461 108.344 108.800 0.008 0.000 2.563 128 G HA2 0.512 4.472 3.960 0.000 0.000 0.302 128 G HA3 0.512 4.472 3.960 0.000 0.000 0.302 128 G C -1.305 173.602 174.900 0.012 0.000 1.301 128 G CA -0.369 44.737 45.100 0.010 0.000 0.965 128 G HN -0.021 nan 8.290 nan 0.000 0.480 129 V N 1.115 121.045 119.914 0.027 0.000 2.525 129 V HA 0.491 4.611 4.120 0.000 0.000 0.299 129 V C -0.504 175.629 176.094 0.066 0.000 1.034 129 V CA -0.715 61.611 62.300 0.044 0.000 0.863 129 V CB 1.640 33.513 31.823 0.083 0.000 0.999 129 V HN 0.592 nan 8.190 nan 0.000 0.423 130 V N 3.855 123.802 119.914 0.055 0.000 2.417 130 V HA 0.912 5.032 4.120 0.000 0.000 0.291 130 V C 0.221 176.383 176.094 0.114 0.000 1.024 130 V CA -0.252 62.105 62.300 0.094 0.000 0.861 130 V CB 1.634 33.525 31.823 0.114 0.000 0.985 130 V HN 1.047 nan 8.190 nan 0.000 0.436 131 A N 3.168 126.082 122.820 0.157 0.000 2.449 131 A HA 0.790 5.110 4.320 0.000 0.000 0.302 131 A C 0.739 178.401 177.584 0.131 0.000 1.048 131 A CA -0.015 52.127 52.037 0.175 0.000 0.708 131 A CB 1.639 20.759 19.000 0.200 0.000 1.274 131 A HN 1.998 nan 8.150 nan 0.000 0.410 132 G N -0.302 108.559 108.800 0.102 0.000 2.148 132 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 132 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 132 G C 0.652 175.598 174.900 0.076 0.000 0.981 132 G CA 0.522 45.662 45.100 0.067 0.000 0.670 132 G HN 1.288 nan 8.290 nan 0.000 0.528 133 C N 1.151 120.507 119.300 0.094 0.000 2.614 133 C HA 0.613 5.073 4.460 0.000 0.000 0.299 133 C C 2.031 177.038 174.990 0.029 0.000 1.293 133 C CA 0.271 59.347 59.018 0.096 0.000 1.713 133 C CB -1.465 26.392 27.740 0.195 0.000 1.890 133 C HN 1.905 nan 8.230 nan 0.000 0.602 134 G N 1.387 110.215 108.800 0.046 0.000 2.601 134 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 134 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 134 G C 0.780 175.737 174.900 0.095 0.000 1.289 134 G CA 0.506 45.642 45.100 0.060 0.000 0.920 134 G HN 1.008 nan 8.290 nan 0.000 0.571 135 V N -1.821 118.160 119.914 0.112 0.000 2.913 135 V HA -0.008 4.112 4.120 0.000 0.000 0.260 135 V C 2.429 178.586 176.094 0.104 0.000 1.098 135 V CA 2.853 65.266 62.300 0.189 0.000 1.121 135 V CB -0.472 31.405 31.823 0.089 0.000 0.714 135 V HN 0.852 nan 8.190 nan 0.000 0.487 136 Q N 1.322 121.076 119.800 -0.076 0.000 2.234 136 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 136 Q C 2.164 177.822 176.000 -0.570 0.000 0.980 136 Q CA 1.855 57.464 55.803 -0.322 0.000 0.869 136 Q CB -0.598 27.903 28.738 -0.396 0.000 0.912 136 Q HN 0.738 nan 8.270 nan 0.000 0.436 137 G N -0.557 108.056 108.800 -0.312 0.000 2.462 137 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 137 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 137 G C 0.732 175.565 174.900 -0.111 0.000 1.121 137 G CA 0.738 45.714 45.100 -0.207 0.000 0.758 137 G HN 0.406 nan 8.290 nan 0.000 0.559 138 Y N 0.328 120.579 120.300 -0.081 0.000 2.242 138 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 138 Y C 2.946 178.847 175.900 0.001 0.000 1.137 138 Y CA 0.759 58.857 58.100 -0.003 0.000 1.181 138 Y CB -0.337 38.151 38.460 0.047 0.000 0.989 138 Y HN 0.065 nan 8.280 nan 0.000 0.527 139 V N -0.553 119.409 119.914 0.080 0.000 2.358 139 V HA -0.295 3.825 4.120 0.000 0.000 0.246 139 V C 2.045 178.243 176.094 0.173 0.000 1.047 139 V CA 1.689 64.028 62.300 0.066 0.000 1.035 139 V CB -0.842 30.962 31.823 -0.032 0.000 0.658 139 V HN 0.394 nan 8.190 nan 0.000 0.452 140 F N 0.914 120.907 119.950 0.071 0.000 2.171 140 F HA -0.104 4.423 4.527 0.000 0.000 0.300 140 F C 2.517 178.328 175.800 0.018 0.000 1.090 140 F CA 0.834 58.857 58.000 0.038 0.000 1.293 140 F CB -0.782 38.233 39.000 0.025 0.000 1.013 140 F HN 0.299 nan 8.300 nan 0.000 0.486 141 G N 0.268 109.181 108.800 0.188 0.000 2.446 141 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 141 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 141 G C 1.692 176.639 174.900 0.079 0.000 1.168 141 G CA 1.090 46.244 45.100 0.090 0.000 0.771 141 G HN 0.202 nan 8.290 nan 0.000 0.551 142 V N 0.985 120.961 119.914 0.103 0.000 2.295 142 V HA -0.194 3.926 4.120 0.000 0.000 0.246 142 V C 2.751 178.848 176.094 0.006 0.000 1.049 142 V CA 2.326 64.668 62.300 0.071 0.000 1.024 142 V CB -0.574 31.313 31.823 0.108 0.000 0.648 142 V HN 0.511 nan 8.190 nan 0.000 0.447 143 E N -0.099 120.128 120.200 0.046 0.000 2.085 143 E HA -0.305 4.045 4.350 0.000 0.000 0.194 143 E C 2.373 178.934 176.600 -0.065 0.000 0.994 143 E CA 1.473 57.855 56.400 -0.030 0.000 0.801 143 E CB -0.240 29.523 29.700 0.105 0.000 0.743 143 E HN 0.342 nan 8.360 nan 0.000 0.453 144 R N 1.142 121.639 120.500 -0.004 0.000 2.075 144 R HA -0.110 4.230 4.340 0.000 0.000 0.232 144 R C 2.141 178.422 176.300 -0.032 0.000 1.126 144 R CA 1.080 57.171 56.100 -0.015 0.000 0.963 144 R CB -0.421 29.884 30.300 0.008 0.000 0.858 144 R HN 0.097 nan 8.270 nan 0.000 0.435 145 I N 0.896 121.450 120.570 -0.026 0.000 2.163 145 I HA -0.205 3.965 4.170 0.000 0.000 0.243 145 I C 2.245 178.326 176.117 -0.060 0.000 1.085 145 I CA 1.673 62.958 61.300 -0.025 0.000 1.347 145 I CB -1.612 36.385 38.000 -0.004 0.000 1.044 145 I HN 0.296 nan 8.210 nan 0.000 0.408 146 A N 0.907 123.646 122.820 -0.135 0.000 1.883 146 A HA -0.180 4.140 4.320 0.000 0.000 0.217 146 A C 2.575 180.080 177.584 -0.131 0.000 1.186 146 A CA 2.347 54.255 52.037 -0.214 0.000 0.624 146 A CB -0.902 17.724 19.000 -0.623 0.000 0.822 146 A HN 0.432 nan 8.150 nan 0.000 0.444 147 A N -0.570 122.184 122.820 -0.109 0.000 1.933 147 A HA -0.011 4.309 4.320 0.000 0.000 0.218 147 A C 2.158 179.728 177.584 -0.024 0.000 1.175 147 A CA 1.531 53.541 52.037 -0.045 0.000 0.628 147 A CB -0.525 18.456 19.000 -0.032 0.000 0.814 147 A HN 0.482 nan 8.150 nan 0.000 0.444 148 L N -1.167 120.042 121.223 -0.024 0.000 2.179 148 L HA -0.050 4.290 4.340 0.000 0.000 0.208 148 L C 2.945 179.813 176.870 -0.004 0.000 1.096 148 L CA 0.773 55.608 54.840 -0.010 0.000 0.779 148 L CB -0.397 41.658 42.059 -0.006 0.000 0.922 148 L HN 0.404 nan 8.230 nan 0.000 0.443 149 A N 0.214 123.029 122.820 -0.008 0.000 2.015 149 A HA 0.097 4.417 4.320 0.000 0.000 0.219 149 A C 1.490 179.077 177.584 0.005 0.000 1.163 149 A CA 1.036 53.074 52.037 0.001 0.000 0.646 149 A CB -0.838 18.163 19.000 0.001 0.000 0.806 149 A HN 0.362 nan 8.150 nan 0.000 0.448 150 G N 0.000 108.802 108.800 0.003 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.107 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925