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 2gdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYYSPGAC SLSPHIALRE AGLNFELVQV DLASKKTASG QDYLEVNPAG DATA SEQUENCE YVPCLQLDDG RTLTEGPAIV QYVADQVPGK QLAPANGSFE RYHLQQWLNF DATA SEQUENCE ISSELHKSFS PLFNPASSDE WKNAVRQSLN TRLGQVARQL EHAPYLLGDQ DATA SEQUENCE LSVADIYLFV VLGWSAYVNI DLSPWPSLQA FQGRVGGREA VQSALRAEGL DATA SEQUENCE IK 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 K N 3.049 123.476 120.400 0.044 0.000 2.159 2 K HA 0.679 5.010 4.320 0.018 0.000 0.266 2 K C -1.280 175.279 176.600 -0.069 0.000 0.975 2 K CA -0.904 55.356 56.287 -0.046 0.000 0.865 2 K CB 2.411 34.830 32.500 -0.134 0.000 1.087 2 K HN 0.528 nan 8.250 nan 0.000 0.446 3 L N 3.759 124.905 121.223 -0.128 0.000 2.294 3 L HA 0.319 4.670 4.340 0.018 0.000 0.283 3 L C -1.478 175.319 176.870 -0.122 0.000 1.015 3 L CA -0.423 54.376 54.840 -0.067 0.000 0.831 3 L CB 0.365 42.366 42.059 -0.097 0.000 1.217 3 L HN 0.428 nan 8.230 nan 0.000 0.420 4 Y N 6.199 126.578 120.300 0.133 0.000 2.436 4 Y HA 0.388 4.948 4.550 0.018 0.000 0.336 4 Y C -0.121 175.844 175.900 0.108 0.000 1.049 4 Y CA 0.403 58.551 58.100 0.080 0.000 1.294 4 Y CB 0.185 38.673 38.460 0.047 0.000 1.179 4 Y HN 0.637 nan 8.280 nan 0.000 0.520 5 Y N -0.486 119.781 120.300 -0.055 0.000 2.677 5 Y HA 0.786 5.347 4.550 0.019 0.000 0.334 5 Y C -1.168 174.704 175.900 -0.047 0.000 1.154 5 Y CA -1.318 56.762 58.100 -0.035 0.000 1.070 5 Y CB 1.732 40.163 38.460 -0.049 0.000 1.294 5 Y HN 0.331 nan 8.280 nan 0.000 0.475 6 S N 2.028 117.560 115.700 -0.279 0.000 2.571 6 S HA 0.565 5.046 4.470 0.018 0.000 0.284 6 S C -3.121 171.468 174.600 -0.019 0.000 1.128 6 S CA -1.756 56.244 58.200 -0.334 0.000 0.970 6 S CB 1.254 64.354 63.200 -0.168 0.000 1.039 6 S HN 0.487 nan 8.310 nan 0.000 0.485 7 P HA 0.194 nan 4.420 nan 0.000 0.260 7 P C 0.893 178.276 177.300 0.138 0.000 1.185 7 P CA 1.404 64.623 63.100 0.198 0.000 0.763 7 P CB 0.250 32.040 31.700 0.150 0.000 0.776 8 G N 2.101 111.004 108.800 0.173 0.000 2.234 8 G HA2 -0.231 3.740 3.960 0.018 0.000 0.260 8 G HA3 -0.231 3.740 3.960 0.018 0.000 0.260 8 G C 0.587 175.571 174.900 0.141 0.000 0.987 8 G CA 0.127 45.306 45.100 0.131 0.000 0.625 8 G HN 0.830 nan 8.290 nan 0.000 0.532 9 A N -0.340 122.539 122.820 0.098 0.000 2.260 9 A HA 0.554 4.885 4.320 0.018 0.000 0.278 9 A C 2.280 180.005 177.584 0.236 0.000 1.269 9 A CA 1.020 53.081 52.037 0.039 0.000 0.824 9 A CB -0.356 18.627 19.000 -0.028 0.000 1.238 9 A HN 1.686 nan 8.150 nan 0.000 0.507 10 C N -1.107 118.330 119.300 0.229 0.000 2.422 10 C HA -0.012 4.459 4.460 0.018 0.000 0.286 10 C C 2.439 177.546 174.990 0.195 0.000 1.412 10 C CA 0.801 60.022 59.018 0.338 0.000 1.786 10 C CB -2.119 25.810 27.740 0.315 0.000 1.835 10 C HN 0.867 nan 8.230 nan 0.000 0.533 11 S N 1.389 117.192 115.700 0.172 0.000 2.507 11 S HA -0.105 4.376 4.470 0.018 0.000 0.235 11 S C 1.507 176.203 174.600 0.161 0.000 0.988 11 S CA 1.112 59.408 58.200 0.160 0.000 0.944 11 S CB -0.719 62.606 63.200 0.208 0.000 0.762 11 S HN 0.644 nan 8.310 nan 0.000 0.526 12 L N 1.907 123.232 121.223 0.169 0.000 2.275 12 L HA 0.086 4.437 4.340 0.018 0.000 0.215 12 L C 2.418 179.332 176.870 0.073 0.000 1.119 12 L CA 1.518 56.444 54.840 0.142 0.000 0.790 12 L CB -1.038 41.085 42.059 0.107 0.000 0.919 12 L HN 0.401 nan 8.230 nan 0.000 0.443 13 S N 0.321 116.058 115.700 0.061 0.000 2.338 13 S HA -0.024 4.457 4.470 0.018 0.000 0.218 13 S C -0.278 174.313 174.600 -0.015 0.000 1.032 13 S CA 1.475 59.690 58.200 0.025 0.000 0.999 13 S CB -1.227 61.964 63.200 -0.015 0.000 0.905 13 S HN 0.454 nan 8.310 nan 0.000 0.439 14 P HA -0.128 nan 4.420 nan 0.000 0.220 14 P C 1.261 178.528 177.300 -0.055 0.000 1.148 14 P CA 1.337 64.412 63.100 -0.041 0.000 0.803 14 P CB -0.403 31.280 31.700 -0.027 0.000 0.782 15 H N 0.291 119.260 119.070 -0.168 0.000 2.293 15 H HA -0.056 4.511 4.556 0.018 0.000 0.300 15 H C 2.078 177.239 175.328 -0.279 0.000 1.082 15 H CA 1.137 57.018 56.048 -0.279 0.000 1.308 15 H CB -0.245 29.391 29.762 -0.211 0.000 1.375 15 H HN -0.024 nan 8.280 nan 0.000 0.495 16 I N 0.876 121.367 120.570 -0.133 0.000 2.286 16 I HA -0.237 3.944 4.170 0.018 0.000 0.248 16 I C 2.899 178.929 176.117 -0.145 0.000 1.115 16 I CA 0.878 62.062 61.300 -0.194 0.000 1.392 16 I CB -0.345 37.560 38.000 -0.158 0.000 1.065 16 I HN 0.390 nan 8.210 nan 0.000 0.418 17 A N 0.897 123.650 122.820 -0.111 0.000 1.933 17 A HA -0.154 4.177 4.320 0.018 0.000 0.218 17 A C 2.311 179.825 177.584 -0.117 0.000 1.175 17 A CA 1.375 53.353 52.037 -0.098 0.000 0.628 17 A CB -0.791 18.167 19.000 -0.069 0.000 0.814 17 A HN 0.382 nan 8.150 nan 0.000 0.444 18 L N -1.198 119.913 121.223 -0.188 0.000 2.083 18 L HA -0.185 4.166 4.340 0.018 0.000 0.209 18 L C 2.909 179.669 176.870 -0.184 0.000 1.083 18 L CA 1.392 56.067 54.840 -0.276 0.000 0.752 18 L CB -0.419 41.215 42.059 -0.709 0.000 0.899 18 L HN 0.375 nan 8.230 nan 0.000 0.433 19 R N -0.529 119.873 120.500 -0.163 0.000 2.073 19 R HA -0.108 4.243 4.340 0.018 0.000 0.229 19 R C 2.196 178.480 176.300 -0.027 0.000 1.120 19 R CA 0.824 56.915 56.100 -0.015 0.000 0.967 19 R CB -0.156 30.127 30.300 -0.028 0.000 0.862 19 R HN 0.304 nan 8.270 nan 0.000 0.436 20 E N 0.641 120.797 120.200 -0.074 0.000 2.110 20 E HA -0.136 4.225 4.350 0.018 0.000 0.193 20 E C 1.820 178.388 176.600 -0.053 0.000 0.988 20 E CA 1.328 57.683 56.400 -0.076 0.000 0.804 20 E CB -0.030 29.607 29.700 -0.104 0.000 0.745 20 E HN 0.317 nan 8.360 nan 0.000 0.458 21 A N -0.014 122.779 122.820 -0.045 0.000 2.072 21 A HA 0.203 4.534 4.320 0.018 0.000 0.216 21 A C 1.667 179.253 177.584 0.003 0.000 1.156 21 A CA 1.096 53.115 52.037 -0.029 0.000 0.701 21 A CB -0.212 18.769 19.000 -0.032 0.000 0.816 21 A HN 0.269 nan 8.150 nan 0.000 0.458 22 G N -0.606 108.215 108.800 0.035 0.000 2.272 22 G HA2 -0.210 3.761 3.960 0.018 0.000 0.280 22 G HA3 -0.210 3.761 3.960 0.018 0.000 0.280 22 G C 0.054 175.009 174.900 0.092 0.000 1.067 22 G CA 0.538 45.680 45.100 0.070 0.000 0.902 22 G HN 0.455 nan 8.290 nan 0.000 0.500 23 L N -0.862 120.445 121.223 0.140 0.000 2.569 23 L HA 0.487 4.838 4.340 0.018 0.000 0.247 23 L C 0.605 177.605 176.870 0.216 0.000 1.135 23 L CA -1.264 53.666 54.840 0.150 0.000 0.812 23 L CB 0.347 42.491 42.059 0.142 0.000 1.431 23 L HN 0.014 nan 8.230 nan 0.000 0.499 24 N N 0.918 119.709 118.700 0.151 0.000 2.419 24 N HA 0.473 5.224 4.740 0.018 0.000 0.264 24 N C -1.006 174.596 175.510 0.153 0.000 1.031 24 N CA -0.029 53.064 53.050 0.072 0.000 0.951 24 N CB 1.110 39.612 38.487 0.025 0.000 1.101 24 N HN 0.392 nan 8.380 nan 0.000 0.488 25 F N -0.865 119.070 119.950 -0.025 0.000 2.685 25 F HA 0.619 5.157 4.527 0.019 0.000 0.315 25 F C -0.718 175.037 175.800 -0.076 0.000 1.126 25 F CA -1.160 56.812 58.000 -0.046 0.000 0.950 25 F CB 1.711 40.678 39.000 -0.055 0.000 1.360 25 F HN 0.193 nan 8.300 nan 0.000 0.469 26 E N 1.982 122.212 120.200 0.050 0.000 2.274 26 E HA 0.460 4.821 4.350 0.018 0.000 0.269 26 E C -1.898 174.704 176.600 0.003 0.000 0.891 26 E CA -0.736 55.621 56.400 -0.072 0.000 0.784 26 E CB 1.878 31.523 29.700 -0.092 0.000 1.225 26 E HN 0.832 nan 8.360 nan 0.000 0.412 27 L N 4.150 125.352 121.223 -0.035 0.000 2.313 27 L HA 0.313 4.664 4.340 0.018 0.000 0.282 27 L C -0.580 176.295 176.870 0.008 0.000 1.092 27 L CA -0.608 54.150 54.840 -0.137 0.000 0.831 27 L CB 1.002 42.801 42.059 -0.433 0.000 1.159 27 L HN 0.343 nan 8.230 nan 0.000 0.442 28 V N 4.083 124.001 119.914 0.008 0.000 2.326 28 V HA 0.197 4.328 4.120 0.018 0.000 0.281 28 V C 0.165 176.259 176.094 -0.001 0.000 1.015 28 V CA -0.602 61.645 62.300 -0.088 0.000 0.823 28 V CB 1.255 32.755 31.823 -0.538 0.000 1.009 28 V HN 0.732 nan 8.190 nan 0.000 0.436 29 Q N 2.836 122.613 119.800 -0.039 0.000 2.297 29 Q HA 0.390 4.741 4.340 0.018 0.000 0.267 29 Q C -0.826 175.013 176.000 -0.268 0.000 1.006 29 Q CA -0.013 55.535 55.803 -0.426 0.000 0.896 29 Q CB 1.440 29.976 28.738 -0.338 0.000 1.186 29 Q HN 0.623 nan 8.270 nan 0.000 0.392 30 V N 3.769 123.472 119.914 -0.352 0.000 2.483 30 V HA 0.119 4.250 4.120 0.018 0.000 0.295 30 V C -0.097 175.855 176.094 -0.236 0.000 1.035 30 V CA -0.682 61.440 62.300 -0.298 0.000 0.896 30 V CB 1.795 33.278 31.823 -0.566 0.000 0.986 30 V HN 0.765 nan 8.190 nan 0.000 0.447 31 D N 3.868 124.180 120.400 -0.147 0.000 2.422 31 D HA 0.208 4.859 4.640 0.018 0.000 0.227 31 D C 1.054 177.310 176.300 -0.072 0.000 1.190 31 D CA -0.131 53.812 54.000 -0.096 0.000 0.905 31 D CB 1.171 41.939 40.800 -0.053 0.000 1.034 31 D HN 0.479 nan 8.370 nan 0.000 0.507 32 L N 2.857 124.035 121.223 -0.077 0.000 2.265 32 L HA -0.174 4.177 4.340 0.018 0.000 0.215 32 L C 2.412 179.276 176.870 -0.009 0.000 1.117 32 L CA 0.831 55.650 54.840 -0.034 0.000 0.782 32 L CB -0.219 41.818 42.059 -0.036 0.000 0.914 32 L HN 0.386 nan 8.230 nan 0.000 0.441 33 A N 0.165 122.975 122.820 -0.017 0.000 1.854 33 A HA -0.169 4.162 4.320 0.018 0.000 0.214 33 A C 2.445 180.030 177.584 0.002 0.000 1.192 33 A CA 1.870 53.904 52.037 -0.005 0.000 0.611 33 A CB -0.498 18.497 19.000 -0.008 0.000 0.832 33 A HN 0.472 nan 8.150 nan 0.000 0.442 34 S N -2.858 112.841 115.700 -0.002 0.000 2.517 34 S HA 0.222 4.703 4.470 0.018 0.000 0.214 34 S C 0.578 175.188 174.600 0.018 0.000 0.991 34 S CA 0.724 58.927 58.200 0.006 0.000 0.906 34 S CB 0.149 63.350 63.200 0.002 0.000 0.789 34 S HN 0.306 nan 8.310 nan 0.000 0.513 35 K N 0.727 121.140 120.400 0.022 0.000 3.125 35 K HA -0.095 4.236 4.320 0.018 0.000 0.268 35 K C -0.989 175.657 176.600 0.077 0.000 1.078 35 K CA 0.766 57.091 56.287 0.063 0.000 0.775 35 K CB -2.000 30.546 32.500 0.076 0.000 1.253 35 K HN 0.636 nan 8.250 nan 0.000 0.486 36 K N -0.148 120.273 120.400 0.035 0.000 2.316 36 K HA 0.426 4.757 4.320 0.018 0.000 0.251 36 K C 0.467 177.080 176.600 0.023 0.000 0.934 36 K CA -0.509 55.805 56.287 0.044 0.000 0.802 36 K CB 1.736 34.251 32.500 0.026 0.000 1.171 36 K HN 0.241 nan 8.250 nan 0.000 0.426 37 T N -1.339 113.257 114.554 0.071 0.000 2.732 37 T HA 0.213 4.574 4.350 0.018 0.000 0.287 37 T C 1.472 176.203 174.700 0.052 0.000 0.993 37 T CA -0.042 62.113 62.100 0.091 0.000 0.966 37 T CB 1.030 70.050 68.868 0.254 0.000 1.047 37 T HN 0.571 nan 8.240 nan 0.000 0.527 38 A N 0.728 123.575 122.820 0.045 0.000 1.948 38 A HA -0.067 4.264 4.320 0.018 0.000 0.220 38 A C 2.493 180.097 177.584 0.033 0.000 1.177 38 A CA 2.092 54.142 52.037 0.021 0.000 0.636 38 A CB -1.501 17.508 19.000 0.015 0.000 0.815 38 A HN 0.822 nan 8.150 nan 0.000 0.449 39 S N -1.369 114.365 115.700 0.057 0.000 2.603 39 S HA 0.303 4.784 4.470 0.018 0.000 0.229 39 S C 1.450 176.076 174.600 0.043 0.000 0.972 39 S CA 0.892 59.123 58.200 0.051 0.000 0.935 39 S CB -0.370 62.870 63.200 0.067 0.000 0.769 39 S HN 1.660 nan 8.310 nan 0.000 0.536 40 G N 1.924 110.749 108.800 0.042 0.000 2.153 40 G HA2 -0.322 3.649 3.960 0.018 0.000 0.252 40 G HA3 -0.322 3.649 3.960 0.018 0.000 0.252 40 G C -0.020 174.903 174.900 0.039 0.000 0.994 40 G CA 0.563 45.682 45.100 0.033 0.000 0.698 40 G HN 0.681 nan 8.290 nan 0.000 0.521 41 Q N 0.118 119.951 119.800 0.055 0.000 2.260 41 Q HA 0.553 4.904 4.340 0.018 0.000 0.242 41 Q C -0.059 175.975 176.000 0.057 0.000 0.932 41 Q CA -0.323 55.509 55.803 0.050 0.000 0.891 41 Q CB 1.032 29.804 28.738 0.056 0.000 1.222 41 Q HN 0.163 nan 8.270 nan 0.000 0.453 42 D N 1.410 121.830 120.400 0.033 0.000 2.349 42 D HA -0.080 4.571 4.640 0.018 0.000 0.266 42 D C -0.111 176.211 176.300 0.037 0.000 1.293 42 D CA 0.047 54.066 54.000 0.031 0.000 0.926 42 D CB 0.087 40.885 40.800 -0.003 0.000 1.090 42 D HN 0.693 nan 8.370 nan 0.000 0.502 43 Y N 4.520 124.775 120.300 -0.075 0.000 2.256 43 Y HA -0.166 4.394 4.550 0.017 0.000 0.288 43 Y C 1.571 177.380 175.900 -0.152 0.000 1.155 43 Y CA 1.458 59.480 58.100 -0.131 0.000 1.203 43 Y CB -0.139 38.262 38.460 -0.097 0.000 0.980 43 Y HN 0.560 nan 8.280 nan 0.000 0.530 44 L N -0.061 121.054 121.223 -0.180 0.000 2.349 44 L HA -0.214 4.137 4.340 0.018 0.000 0.220 44 L C 1.951 178.659 176.870 -0.270 0.000 1.130 44 L CA 1.484 56.164 54.840 -0.266 0.000 0.791 44 L CB -0.548 41.429 42.059 -0.137 0.000 0.918 44 L HN 0.332 nan 8.230 nan 0.000 0.444 45 E N -0.507 119.562 120.200 -0.218 0.000 2.216 45 E HA -0.103 4.258 4.350 0.018 0.000 0.192 45 E C 2.143 178.596 176.600 -0.245 0.000 0.988 45 E CA 0.722 57.015 56.400 -0.178 0.000 0.834 45 E CB 0.161 29.794 29.700 -0.112 0.000 0.772 45 E HN 0.331 nan 8.360 nan 0.000 0.479 46 V N 1.078 120.762 119.914 -0.383 0.000 2.326 46 V HA -0.049 4.082 4.120 0.018 0.000 0.238 46 V C 0.837 176.603 176.094 -0.547 0.000 1.038 46 V CA 0.853 62.870 62.300 -0.471 0.000 1.032 46 V CB -0.146 31.294 31.823 -0.639 0.000 0.675 46 V HN 0.161 nan 8.190 nan 0.000 0.467 47 N N 0.952 119.130 118.700 -0.869 0.000 2.569 47 N HA 0.271 5.022 4.740 0.018 0.000 0.254 47 N C -1.878 173.286 175.510 -0.577 0.000 1.004 47 N CA -2.287 50.352 53.050 -0.684 0.000 0.904 47 N CB 1.923 39.968 38.487 -0.736 0.000 1.165 47 N HN 0.028 nan 8.380 nan 0.000 0.513 48 P HA -0.108 nan 4.420 nan 0.000 0.223 48 P C 0.714 177.842 177.300 -0.286 0.000 1.144 48 P CA 0.699 63.631 63.100 -0.280 0.000 0.783 48 P CB 0.298 31.879 31.700 -0.199 0.000 0.771 49 A N -0.205 122.368 122.820 -0.411 0.000 2.168 49 A HA 0.281 4.612 4.320 0.018 0.000 0.215 49 A C 1.978 179.277 177.584 -0.476 0.000 1.152 49 A CA 1.188 52.925 52.037 -0.500 0.000 0.716 49 A CB -1.452 17.010 19.000 -0.897 0.000 0.794 49 A HN 0.288 nan 8.150 nan 0.000 0.465 50 G N -2.160 106.403 108.800 -0.396 0.000 2.184 50 G HA2 -0.345 3.626 3.960 0.018 0.000 0.264 50 G HA3 -0.345 3.626 3.960 0.018 0.000 0.264 50 G C 0.146 175.115 174.900 0.115 0.000 0.975 50 G CA 0.877 45.904 45.100 -0.121 0.000 0.642 50 G HN 1.282 nan 8.290 nan 0.000 0.536 51 Y N -0.331 120.072 120.300 0.172 0.000 2.596 51 Y HA 0.828 5.389 4.550 0.017 0.000 0.326 51 Y C 0.460 176.548 175.900 0.313 0.000 1.167 51 Y CA -1.889 56.333 58.100 0.203 0.000 1.246 51 Y CB 0.759 39.277 38.460 0.096 0.000 1.347 51 Y HN 0.733 nan 8.280 nan 0.000 0.515 52 V N -1.928 118.281 119.914 0.490 0.000 3.103 52 V HA 0.783 4.914 4.120 0.018 0.000 0.318 52 V C -2.630 173.638 176.094 0.290 0.000 1.114 52 V CA -2.580 59.939 62.300 0.366 0.000 1.020 52 V CB 1.344 33.269 31.823 0.170 0.000 1.085 52 V HN 0.857 nan 8.190 nan 0.000 0.446 53 P HA 0.395 nan 4.420 nan 0.000 0.276 53 P C -1.049 176.421 177.300 0.284 0.000 1.261 53 P CA -0.288 62.955 63.100 0.238 0.000 0.800 53 P CB 1.491 33.283 31.700 0.154 0.000 1.066 54 C N 1.847 121.334 119.300 0.311 0.000 2.716 54 C HA 0.512 4.983 4.460 0.018 0.000 0.366 54 C C -1.050 174.124 174.990 0.306 0.000 1.073 54 C CA -0.579 58.617 59.018 0.295 0.000 1.260 54 C CB -0.059 27.890 27.740 0.349 0.000 1.755 54 C HN 0.535 nan 8.230 nan 0.000 0.475 55 L N 4.840 126.157 121.223 0.156 0.000 2.307 55 L HA 0.617 4.968 4.340 0.018 0.000 0.282 55 L C -0.079 176.848 176.870 0.094 0.000 1.051 55 L CA 0.668 55.566 54.840 0.097 0.000 0.804 55 L CB 1.406 43.449 42.059 -0.026 0.000 1.197 55 L HN 0.814 nan 8.230 nan 0.000 0.431 56 Q N 4.630 124.514 119.800 0.139 0.000 2.347 56 Q HA 0.448 4.799 4.340 0.018 0.000 0.265 56 Q C -1.344 174.693 176.000 0.062 0.000 1.024 56 Q CA -0.579 55.301 55.803 0.130 0.000 0.731 56 Q CB 1.133 30.058 28.738 0.312 0.000 1.245 56 Q HN 0.676 nan 8.270 nan 0.000 0.472 57 L N 2.620 123.843 121.223 -0.000 0.000 2.473 57 L HA 0.051 4.402 4.340 0.018 0.000 0.268 57 L C 0.841 177.732 176.870 0.035 0.000 1.215 57 L CA -0.377 54.467 54.840 0.005 0.000 0.823 57 L CB 0.402 42.448 42.059 -0.023 0.000 1.099 57 L HN 0.702 nan 8.230 nan 0.000 0.483 58 D N 0.569 120.994 120.400 0.042 0.000 2.263 58 D HA -0.165 4.486 4.640 0.018 0.000 0.208 58 D C 1.371 177.690 176.300 0.033 0.000 0.971 58 D CA 1.138 55.162 54.000 0.039 0.000 0.867 58 D CB -0.097 40.725 40.800 0.037 0.000 0.929 58 D HN 0.641 nan 8.370 nan 0.000 0.492 59 D N -1.360 119.058 120.400 0.029 0.000 2.355 59 D HA 0.066 4.717 4.640 0.018 0.000 0.218 59 D C 1.605 177.916 176.300 0.017 0.000 1.004 59 D CA 0.976 54.989 54.000 0.023 0.000 0.880 59 D CB -0.010 40.805 40.800 0.024 0.000 0.911 59 D HN 0.220 nan 8.370 nan 0.000 0.528 60 G N -0.140 108.672 108.800 0.019 0.000 2.259 60 G HA2 -0.278 3.693 3.960 0.018 0.000 0.217 60 G HA3 -0.278 3.693 3.960 0.018 0.000 0.217 60 G C 0.296 175.196 174.900 -0.000 0.000 1.001 60 G CA -0.237 44.872 45.100 0.015 0.000 0.627 60 G HN 0.425 nan 8.290 nan 0.000 0.501 61 R N 1.786 122.280 120.500 -0.011 0.000 2.623 61 R HA 0.502 4.853 4.340 0.018 0.000 0.271 61 R C 0.776 177.049 176.300 -0.045 0.000 1.043 61 R CA 1.046 57.127 56.100 -0.030 0.000 1.083 61 R CB 0.509 30.788 30.300 -0.035 0.000 0.974 61 R HN 0.439 nan 8.270 nan 0.000 0.436 62 T N -0.303 114.220 114.554 -0.052 0.000 2.932 62 T HA 0.685 5.046 4.350 0.018 0.000 0.289 62 T C -0.887 173.773 174.700 -0.067 0.000 1.039 62 T CA -0.961 61.109 62.100 -0.050 0.000 1.024 62 T CB 1.450 70.285 68.868 -0.056 0.000 1.090 62 T HN 0.200 nan 8.240 nan 0.000 0.496 63 L N 1.902 123.090 121.223 -0.057 0.000 2.464 63 L HA 0.711 5.062 4.340 0.018 0.000 0.266 63 L C -0.040 176.832 176.870 0.004 0.000 0.965 63 L CA -0.033 54.777 54.840 -0.050 0.000 0.833 63 L CB 2.273 44.264 42.059 -0.115 0.000 1.296 63 L HN 1.235 nan 8.230 nan 0.000 0.405 64 T N 0.044 114.614 114.554 0.028 0.000 2.883 64 T HA 0.848 5.209 4.350 0.018 0.000 0.284 64 T C -1.205 173.551 174.700 0.093 0.000 1.041 64 T CA -0.690 61.462 62.100 0.086 0.000 1.007 64 T CB 1.875 70.805 68.868 0.102 0.000 1.220 64 T HN 0.555 nan 8.240 nan 0.000 0.552 65 E N -0.741 119.539 120.200 0.134 0.000 7.468 65 E HA -0.113 4.248 4.350 0.018 0.000 0.282 65 E C 0.902 177.515 176.600 0.022 0.000 0.816 65 E CA 0.613 57.059 56.400 0.078 0.000 1.479 65 E CB -1.465 28.276 29.700 0.069 0.000 0.915 65 E HN 1.127 nan 8.360 nan 0.000 0.264 66 G N 3.698 112.481 108.800 -0.029 0.000 2.556 66 G HA2 -0.231 3.740 3.960 0.018 0.000 0.220 66 G HA3 -0.231 3.740 3.960 0.018 0.000 0.220 66 G C -0.731 174.070 174.900 -0.164 0.000 1.156 66 G CA 1.367 46.380 45.100 -0.145 0.000 0.766 66 G HN 0.390 nan 8.290 nan 0.000 0.583 67 P HA -0.023 nan 4.420 nan 0.000 0.218 67 P C 2.076 179.386 177.300 0.017 0.000 1.148 67 P CA 1.901 64.988 63.100 -0.020 0.000 0.822 67 P CB -0.096 31.654 31.700 0.082 0.000 0.784 68 A N -1.004 121.832 122.820 0.026 0.000 1.898 68 A HA -0.097 4.235 4.320 0.018 0.000 0.214 68 A C 2.141 179.764 177.584 0.064 0.000 1.183 68 A CA 1.068 53.134 52.037 0.048 0.000 0.622 68 A CB -1.409 17.619 19.000 0.047 0.000 0.824 68 A HN 0.085 nan 8.150 nan 0.000 0.444 69 I N 0.557 121.151 120.570 0.040 0.000 2.226 69 I HA -0.211 3.970 4.170 0.018 0.000 0.245 69 I C 2.438 178.605 176.117 0.082 0.000 1.100 69 I CA 1.587 62.920 61.300 0.055 0.000 1.374 69 I CB -0.318 37.695 38.000 0.022 0.000 1.057 69 I HN 0.315 nan 8.210 nan 0.000 0.413 70 V N -1.699 118.228 119.914 0.021 0.000 2.759 70 V HA -0.199 3.932 4.120 0.018 0.000 0.256 70 V C 2.012 178.120 176.094 0.025 0.000 1.080 70 V CA 1.303 63.607 62.300 0.008 0.000 1.101 70 V CB -0.902 30.899 31.823 -0.037 0.000 0.698 70 V HN 0.462 nan 8.190 nan 0.000 0.477 71 Q N -0.861 118.965 119.800 0.044 0.000 2.212 71 Q HA -0.045 4.306 4.340 0.018 0.000 0.199 71 Q C 2.102 178.123 176.000 0.034 0.000 0.950 71 Q CA 1.591 57.410 55.803 0.027 0.000 0.863 71 Q CB -0.256 28.500 28.738 0.029 0.000 0.944 71 Q HN 0.813 nan 8.270 nan 0.000 0.465 72 Y N 1.024 121.314 120.300 -0.016 0.000 2.163 72 Y HA -0.225 4.336 4.550 0.018 0.000 0.288 72 Y C 2.018 177.909 175.900 -0.014 0.000 1.136 72 Y CA 1.200 59.294 58.100 -0.010 0.000 1.147 72 Y CB -0.259 38.200 38.460 -0.000 0.000 0.987 72 Y HN -0.187 nan 8.280 nan 0.000 0.509 73 V N 0.882 120.883 119.914 0.145 0.000 2.332 73 V HA -0.356 3.775 4.120 0.018 0.000 0.248 73 V C 2.731 178.777 176.094 -0.080 0.000 1.055 73 V CA 1.930 64.258 62.300 0.046 0.000 1.038 73 V CB -1.718 30.143 31.823 0.062 0.000 0.651 73 V HN 0.591 nan 8.190 nan 0.000 0.450 74 A N -0.110 122.670 122.820 -0.068 0.000 1.902 74 A HA -0.248 4.083 4.320 0.018 0.000 0.217 74 A C 1.888 179.403 177.584 -0.115 0.000 1.181 74 A CA 1.979 53.968 52.037 -0.080 0.000 0.623 74 A CB -0.652 18.312 19.000 -0.060 0.000 0.818 74 A HN 0.527 nan 8.150 nan 0.000 0.443 75 D N -0.367 119.939 120.400 -0.157 0.000 2.392 75 D HA -0.060 4.591 4.640 0.018 0.000 0.228 75 D C 1.725 177.898 176.300 -0.212 0.000 1.003 75 D CA 0.567 54.462 54.000 -0.176 0.000 0.917 75 D CB -0.013 40.674 40.800 -0.188 0.000 0.890 75 D HN 0.410 nan 8.370 nan 0.000 0.532 76 Q N -0.475 119.184 119.800 -0.235 0.000 2.302 76 Q HA 0.083 4.434 4.340 0.018 0.000 0.202 76 Q C 0.511 176.447 176.000 -0.107 0.000 0.936 76 Q CA 0.412 56.097 55.803 -0.196 0.000 0.886 76 Q CB 0.847 29.468 28.738 -0.195 0.000 0.986 76 Q HN 0.103 nan 8.270 nan 0.000 0.487 77 V N 3.727 123.586 119.914 -0.091 0.000 2.320 77 V HA 0.120 4.251 4.120 0.018 0.000 0.257 77 V C -1.695 174.362 176.094 -0.061 0.000 0.996 77 V CA -0.844 61.418 62.300 -0.062 0.000 0.928 77 V CB 1.364 33.159 31.823 -0.048 0.000 1.169 77 V HN 0.055 nan 8.190 nan 0.000 0.475 78 P HA -0.156 nan 4.420 nan 0.000 0.218 78 P C 1.783 179.057 177.300 -0.044 0.000 1.148 78 P CA 1.683 64.751 63.100 -0.053 0.000 0.822 78 P CB 0.357 32.028 31.700 -0.048 0.000 0.784 79 G N 1.096 109.873 108.800 -0.039 0.000 2.513 79 G HA2 -0.238 3.733 3.960 0.018 0.000 0.219 79 G HA3 -0.238 3.733 3.960 0.018 0.000 0.219 79 G C 0.763 175.640 174.900 -0.038 0.000 1.160 79 G CA 0.553 45.633 45.100 -0.033 0.000 0.767 79 G HN 0.346 nan 8.290 nan 0.000 0.571 80 K N 1.588 121.961 120.400 -0.045 0.000 2.220 80 K HA 0.215 4.546 4.320 0.018 0.000 0.283 80 K C -0.265 176.298 176.600 -0.062 0.000 1.098 80 K CA -0.085 56.169 56.287 -0.054 0.000 0.928 80 K CB 0.835 33.301 32.500 -0.057 0.000 1.214 80 K HN 0.298 nan 8.250 nan 0.000 0.442 81 Q N 2.906 122.670 119.800 -0.061 0.000 2.828 81 Q HA -0.027 4.324 4.340 0.018 0.000 0.234 81 Q C 0.322 176.273 176.000 -0.081 0.000 1.348 81 Q CA 0.199 55.965 55.803 -0.062 0.000 0.878 81 Q CB -0.181 28.527 28.738 -0.051 0.000 1.721 81 Q HN 0.540 nan 8.270 nan 0.000 0.550 82 L N 0.346 121.521 121.223 -0.080 0.000 2.611 82 L HA 0.356 4.707 4.340 0.018 0.000 0.229 82 L C 0.317 177.145 176.870 -0.070 0.000 1.137 82 L CA -0.338 54.449 54.840 -0.088 0.000 0.901 82 L CB 0.290 42.299 42.059 -0.083 0.000 1.098 82 L HN 0.401 nan 8.230 nan 0.000 0.456 83 A N -0.599 122.183 122.820 -0.062 0.000 2.547 83 A HA 0.569 4.900 4.320 0.018 0.000 0.300 83 A C -2.790 174.764 177.584 -0.051 0.000 1.061 83 A CA -0.876 51.129 52.037 -0.052 0.000 0.808 83 A CB 0.572 19.541 19.000 -0.052 0.000 1.304 83 A HN -0.170 nan 8.150 nan 0.000 0.393 84 P HA 0.359 nan 4.420 nan 0.000 0.269 84 P C 0.426 177.697 177.300 -0.048 0.000 1.217 84 P CA 0.385 63.468 63.100 -0.029 0.000 0.783 84 P CB 0.586 32.282 31.700 -0.006 0.000 0.898 85 A N 2.556 125.357 122.820 -0.031 0.000 2.561 85 A HA -0.006 4.325 4.320 0.018 0.000 0.234 85 A C 0.596 178.140 177.584 -0.067 0.000 1.055 85 A CA 0.091 52.106 52.037 -0.037 0.000 0.756 85 A CB -0.510 18.483 19.000 -0.011 0.000 0.986 85 A HN 0.523 nan 8.150 nan 0.000 0.505 86 N N 0.410 119.064 118.700 -0.078 0.000 2.441 86 N HA 0.269 5.020 4.740 0.018 0.000 0.251 86 N C 1.374 176.839 175.510 -0.075 0.000 1.242 86 N CA 1.659 54.638 53.050 -0.117 0.000 0.898 86 N CB 0.927 39.366 38.487 -0.080 0.000 1.100 86 N HN 1.239 nan 8.380 nan 0.000 0.443 87 G N 0.293 109.022 108.800 -0.118 0.000 2.253 87 G HA2 -0.311 3.660 3.960 0.018 0.000 0.251 87 G HA3 -0.311 3.660 3.960 0.018 0.000 0.251 87 G C 0.238 175.253 174.900 0.191 0.000 0.998 87 G CA 0.618 45.772 45.100 0.090 0.000 0.621 87 G HN 0.853 nan 8.290 nan 0.000 0.524 88 S N -0.219 115.524 115.700 0.072 0.000 2.584 88 S HA 0.624 5.105 4.470 0.018 0.000 0.273 88 S C 1.007 175.765 174.600 0.263 0.000 1.311 88 S CA 0.318 58.616 58.200 0.162 0.000 1.034 88 S CB 1.556 64.812 63.200 0.094 0.000 0.939 88 S HN 0.945 nan 8.310 nan 0.000 0.513 89 F N 1.926 122.021 119.950 0.242 0.000 2.120 89 F HA -0.104 4.434 4.527 0.019 0.000 0.300 89 F C 2.297 178.272 175.800 0.292 0.000 1.095 89 F CA 1.997 60.188 58.000 0.317 0.000 1.249 89 F CB -0.292 38.812 39.000 0.174 0.000 0.995 89 F HN 0.683 nan 8.300 nan 0.000 0.480 90 E N 0.047 120.394 120.200 0.245 0.000 2.333 90 E HA -0.221 4.140 4.350 0.018 0.000 0.198 90 E C 2.164 178.779 176.600 0.025 0.000 1.007 90 E CA 0.608 57.111 56.400 0.172 0.000 0.845 90 E CB -0.294 29.517 29.700 0.184 0.000 0.766 90 E HN 0.277 nan 8.360 nan 0.000 0.507 91 R N 0.226 120.667 120.500 -0.098 0.000 2.073 91 R HA -0.095 4.256 4.340 0.018 0.000 0.229 91 R C 1.851 177.988 176.300 -0.272 0.000 1.120 91 R CA 1.279 57.242 56.100 -0.228 0.000 0.967 91 R CB -0.833 29.238 30.300 -0.382 0.000 0.862 91 R HN 0.214 nan 8.270 nan 0.000 0.436 92 Y N -0.975 119.255 120.300 -0.117 0.000 2.293 92 Y HA -0.148 4.413 4.550 0.018 0.000 0.291 92 Y C 2.417 178.238 175.900 -0.131 0.000 1.137 92 Y CA 1.806 59.814 58.100 -0.153 0.000 1.202 92 Y CB -0.495 37.807 38.460 -0.263 0.000 0.990 92 Y HN 0.367 nan 8.280 nan 0.000 0.537 93 H N -0.475 118.483 119.070 -0.186 0.000 2.389 93 H HA -0.158 4.408 4.556 0.018 0.000 0.299 93 H C 2.143 177.521 175.328 0.085 0.000 1.081 93 H CA 0.968 56.954 56.048 -0.102 0.000 1.345 93 H CB 0.011 29.740 29.762 -0.056 0.000 1.393 93 H HN 0.327 nan 8.280 nan 0.000 0.520 94 L N 1.020 122.333 121.223 0.149 0.000 2.027 94 L HA -0.178 4.173 4.340 0.018 0.000 0.206 94 L C 2.219 179.187 176.870 0.164 0.000 1.074 94 L CA 1.573 56.493 54.840 0.134 0.000 0.745 94 L CB -0.428 41.657 42.059 0.042 0.000 0.898 94 L HN 0.316 nan 8.230 nan 0.000 0.433 95 Q N -0.870 118.988 119.800 0.095 0.000 2.170 95 Q HA -0.269 4.082 4.340 0.018 0.000 0.203 95 Q C 2.183 178.251 176.000 0.113 0.000 0.976 95 Q CA 1.726 57.586 55.803 0.096 0.000 0.858 95 Q CB -0.271 28.501 28.738 0.057 0.000 0.907 95 Q HN 0.699 nan 8.270 nan 0.000 0.433 96 Q N 0.041 119.893 119.800 0.087 0.000 2.046 96 Q HA -0.193 4.158 4.340 0.018 0.000 0.200 96 Q C 1.538 177.521 176.000 -0.027 0.000 0.975 96 Q CA 1.353 57.150 55.803 -0.010 0.000 0.836 96 Q CB -0.114 28.565 28.738 -0.098 0.000 0.896 96 Q HN 0.469 nan 8.270 nan 0.000 0.428 97 W N 0.796 122.176 121.300 0.133 0.000 2.381 97 W HA -0.105 4.566 4.660 0.018 0.000 0.301 97 W C 2.160 178.792 176.519 0.187 0.000 1.205 97 W CA 0.593 58.003 57.345 0.108 0.000 1.285 97 W CB -0.164 29.297 29.460 0.001 0.000 1.133 97 W HN 0.172 nan 8.180 nan 0.000 0.521 98 L N 0.050 121.513 121.223 0.401 0.000 2.042 98 L HA -0.293 4.058 4.340 0.018 0.000 0.210 98 L C 2.183 179.271 176.870 0.363 0.000 1.076 98 L CA 1.726 56.805 54.840 0.400 0.000 0.749 98 L CB -0.974 41.258 42.059 0.289 0.000 0.893 98 L HN 0.085 nan 8.230 nan 0.000 0.432 99 N N -0.053 118.799 118.700 0.252 0.000 2.142 99 N HA -0.236 4.515 4.740 0.018 0.000 0.186 99 N C 1.755 177.371 175.510 0.176 0.000 1.023 99 N CA 1.079 54.240 53.050 0.185 0.000 0.852 99 N CB -0.204 38.352 38.487 0.114 0.000 0.998 99 N HN 0.233 nan 8.380 nan 0.000 0.424 100 F N 1.038 121.016 119.950 0.047 0.000 2.069 100 F HA -0.121 4.419 4.527 0.021 0.000 0.298 100 F C 1.880 177.720 175.800 0.067 0.000 1.113 100 F CA 1.505 59.515 58.000 0.017 0.000 1.214 100 F CB -0.271 38.687 39.000 -0.070 0.000 0.978 100 F HN 0.060 nan 8.300 nan 0.000 0.474 101 I N -0.602 120.178 120.570 0.349 0.000 2.208 101 I HA -0.327 3.854 4.170 0.018 0.000 0.245 101 I C 2.714 178.785 176.117 -0.078 0.000 1.097 101 I CA 1.508 62.834 61.300 0.044 0.000 1.363 101 I CB -0.845 36.996 38.000 -0.264 0.000 1.051 101 I HN 0.270 nan 8.210 nan 0.000 0.413 102 S N 0.528 116.290 115.700 0.103 0.000 2.338 102 S HA -0.182 4.299 4.470 0.018 0.000 0.218 102 S C 2.291 176.914 174.600 0.039 0.000 1.032 102 S CA 1.993 60.309 58.200 0.193 0.000 0.999 102 S CB -0.334 63.025 63.200 0.266 0.000 0.905 102 S HN 0.589 nan 8.310 nan 0.000 0.439 103 S N 0.793 116.484 115.700 -0.015 0.000 2.362 103 S HA 0.108 4.589 4.470 0.018 0.000 0.221 103 S C 1.618 176.141 174.600 -0.129 0.000 1.032 103 S CA 0.661 58.821 58.200 -0.066 0.000 0.973 103 S CB -0.565 62.598 63.200 -0.061 0.000 0.849 103 S HN 0.532 nan 8.310 nan 0.000 0.465 104 E N 0.815 120.832 120.200 -0.306 0.000 2.442 104 E HA 0.309 4.670 4.350 0.018 0.000 0.195 104 E C 1.634 178.055 176.600 -0.298 0.000 1.030 104 E CA 0.227 56.358 56.400 -0.449 0.000 0.869 104 E CB 0.148 29.232 29.700 -1.026 0.000 0.857 104 E HN 0.550 nan 8.360 nan 0.000 0.505 105 L N -1.496 119.652 121.223 -0.126 0.000 2.738 105 L HA 0.119 4.470 4.340 0.018 0.000 0.175 105 L C 2.448 179.547 176.870 0.381 0.000 1.125 105 L CA 0.044 54.955 54.840 0.118 0.000 0.857 105 L CB -0.442 41.681 42.059 0.106 0.000 1.300 105 L HN 0.097 nan 8.230 nan 0.000 0.499 106 H N 1.249 120.426 119.070 0.178 0.000 2.289 106 H HA -0.170 4.396 4.556 0.017 0.000 0.296 106 H C 1.685 177.162 175.328 0.248 0.000 1.091 106 H CA 1.547 57.776 56.048 0.302 0.000 1.274 106 H CB 0.451 30.356 29.762 0.239 0.000 1.364 106 H HN -0.038 nan 8.280 nan 0.000 0.490 107 K N 0.452 121.026 120.400 0.289 0.000 2.442 107 K HA -0.009 4.322 4.320 0.018 0.000 0.198 107 K C 2.011 178.725 176.600 0.190 0.000 1.042 107 K CA 0.644 57.025 56.287 0.157 0.000 0.958 107 K CB 0.083 32.596 32.500 0.021 0.000 0.766 107 K HN 0.251 nan 8.250 nan 0.000 0.474 108 S N -0.016 115.818 115.700 0.222 0.000 2.527 108 S HA 0.115 4.596 4.470 0.018 0.000 0.222 108 S C 1.301 175.959 174.600 0.097 0.000 0.985 108 S CA 0.176 58.452 58.200 0.127 0.000 0.921 108 S CB -0.077 63.149 63.200 0.044 0.000 0.772 108 S HN 0.207 nan 8.310 nan 0.000 0.529 109 F N 1.273 121.325 119.950 0.171 0.000 2.374 109 F HA 0.093 4.632 4.527 0.021 0.000 0.291 109 F C 2.505 178.440 175.800 0.226 0.000 1.084 109 F CA 0.261 58.401 58.000 0.233 0.000 1.413 109 F CB -0.378 38.829 39.000 0.345 0.000 1.099 109 F HN 0.035 nan 8.300 nan 0.000 0.534 110 S N 0.995 116.867 115.700 0.288 0.000 2.381 110 S HA -0.207 4.274 4.470 0.018 0.000 0.230 110 S C -0.587 174.044 174.600 0.052 0.000 1.052 110 S CA 2.000 60.275 58.200 0.124 0.000 1.068 110 S CB -1.437 61.806 63.200 0.070 0.000 0.918 110 S HN 0.226 nan 8.310 nan 0.000 0.448 111 P HA -0.007 nan 4.420 nan 0.000 0.217 111 P C 1.354 178.483 177.300 -0.284 0.000 1.150 111 P CA 0.770 63.664 63.100 -0.343 0.000 0.832 111 P CB -0.109 31.325 31.700 -0.444 0.000 0.787 112 L N -2.366 118.780 121.223 -0.128 0.000 2.017 112 L HA -0.166 4.185 4.340 0.018 0.000 0.208 112 L C 2.271 179.030 176.870 -0.185 0.000 1.073 112 L CA 1.564 56.303 54.840 -0.169 0.000 0.745 112 L CB -1.079 40.874 42.059 -0.177 0.000 0.894 112 L HN -0.081 nan 8.230 nan 0.000 0.432 113 F N 0.053 119.944 119.950 -0.098 0.000 2.333 113 F HA -0.134 4.403 4.527 0.017 0.000 0.300 113 F C 1.349 177.079 175.800 -0.116 0.000 1.083 113 F CA 0.436 58.375 58.000 -0.101 0.000 1.395 113 F CB -0.556 38.352 39.000 -0.153 0.000 1.056 113 F HN 0.172 nan 8.300 nan 0.000 0.529 114 N N 0.600 119.293 118.700 -0.011 0.000 2.422 114 N HA 0.132 4.883 4.740 0.018 0.000 0.264 114 N C -2.052 173.385 175.510 -0.122 0.000 1.063 114 N CA -1.864 51.139 53.050 -0.078 0.000 0.959 114 N CB 1.262 39.660 38.487 -0.148 0.000 1.087 114 N HN -0.235 nan 8.380 nan 0.000 0.483 115 P HA -0.039 nan 4.420 nan 0.000 0.216 115 P C 0.700 177.954 177.300 -0.077 0.000 1.153 115 P CA 1.146 64.205 63.100 -0.067 0.000 0.844 115 P CB 0.072 31.752 31.700 -0.033 0.000 0.787 116 A N -0.642 122.136 122.820 -0.070 0.000 2.139 116 A HA -0.109 4.222 4.320 0.018 0.000 0.221 116 A C 1.291 178.825 177.584 -0.083 0.000 1.159 116 A CA 0.988 52.998 52.037 -0.046 0.000 0.662 116 A CB -1.410 17.579 19.000 -0.017 0.000 0.796 116 A HN 0.156 nan 8.150 nan 0.000 0.463 117 S N 1.380 116.938 115.700 -0.236 0.000 2.525 117 S HA 0.299 4.780 4.470 0.018 0.000 0.285 117 S C 0.708 175.232 174.600 -0.126 0.000 1.283 117 S CA 0.113 58.061 58.200 -0.420 0.000 1.072 117 S CB 0.418 63.200 63.200 -0.697 0.000 0.867 117 S HN 0.652 nan 8.310 nan 0.000 0.492 118 S N 2.833 118.596 115.700 0.106 0.000 2.576 118 S HA 0.172 4.653 4.470 0.018 0.000 0.276 118 S C 0.651 175.323 174.600 0.120 0.000 1.339 118 S CA -0.827 57.465 58.200 0.153 0.000 1.039 118 S CB 0.625 63.976 63.200 0.251 0.000 0.902 118 S HN 0.651 nan 8.310 nan 0.000 0.516 119 D N 1.356 121.799 120.400 0.072 0.000 2.178 119 D HA -0.108 4.543 4.640 0.018 0.000 0.201 119 D C 1.171 177.528 176.300 0.095 0.000 0.980 119 D CA 1.099 55.131 54.000 0.052 0.000 0.842 119 D CB -0.086 40.733 40.800 0.031 0.000 0.948 119 D HN 0.824 nan 8.370 nan 0.000 0.472 120 E N -0.479 119.795 120.200 0.123 0.000 2.322 120 E HA -0.073 4.288 4.350 0.018 0.000 0.195 120 E C 0.943 177.671 176.600 0.212 0.000 1.198 120 E CA -0.006 56.468 56.400 0.123 0.000 1.132 120 E CB -0.243 29.508 29.700 0.084 0.000 1.213 120 E HN 0.454 nan 8.360 nan 0.000 0.450 121 W N 1.019 122.316 121.300 -0.006 0.000 4.317 121 W HA 0.238 4.899 4.660 0.001 0.000 0.165 121 W C 0.992 177.504 176.519 -0.010 0.000 1.029 121 W CA 0.090 57.431 57.345 -0.005 0.000 1.599 121 W CB 0.008 29.467 29.460 -0.001 0.000 0.562 121 W HN -0.086 nan 8.180 nan 0.000 0.988 122 K N 0.784 121.261 120.400 0.129 0.000 2.283 122 K HA -0.052 4.279 4.320 0.018 0.000 0.202 122 K C 1.363 177.974 176.600 0.019 0.000 1.048 122 K CA 1.218 57.487 56.287 -0.030 0.000 0.948 122 K CB -0.005 32.441 32.500 -0.090 0.000 0.742 122 K HN 0.089 nan 8.250 nan 0.000 0.458 123 N N 0.571 119.309 118.700 0.064 0.000 2.336 123 N HA -0.012 4.739 4.740 0.018 0.000 0.177 123 N C 1.647 177.193 175.510 0.060 0.000 1.018 123 N CA 0.692 53.769 53.050 0.045 0.000 0.878 123 N CB 0.142 38.655 38.487 0.043 0.000 0.997 123 N HN 0.087 nan 8.380 nan 0.000 0.433 124 A N 0.619 123.500 122.820 0.100 0.000 2.125 124 A HA -0.038 4.293 4.320 0.018 0.000 0.219 124 A C 2.235 179.870 177.584 0.085 0.000 1.156 124 A CA 0.957 53.047 52.037 0.089 0.000 0.671 124 A CB -0.315 18.744 19.000 0.098 0.000 0.794 124 A HN 0.153 nan 8.150 nan 0.000 0.459 125 V N -0.993 118.980 119.914 0.097 0.000 2.949 125 V HA -0.009 4.122 4.120 0.018 0.000 0.245 125 V C 2.304 178.392 176.094 -0.010 0.000 1.086 125 V CA 1.160 63.494 62.300 0.058 0.000 1.097 125 V CB -0.453 31.417 31.823 0.080 0.000 0.762 125 V HN 0.577 nan 8.190 nan 0.000 0.470 126 R N 0.003 120.491 120.500 -0.020 0.000 2.081 126 R HA -0.215 4.136 4.340 0.018 0.000 0.235 126 R C 2.286 178.588 176.300 0.004 0.000 1.131 126 R CA 1.975 58.050 56.100 -0.041 0.000 0.960 126 R CB -0.369 29.914 30.300 -0.028 0.000 0.856 126 R HN 0.608 nan 8.270 nan 0.000 0.436 127 Q N 0.872 120.686 119.800 0.023 0.000 2.061 127 Q HA -0.144 4.207 4.340 0.018 0.000 0.204 127 Q C 1.823 177.849 176.000 0.043 0.000 0.984 127 Q CA 2.534 58.361 55.803 0.041 0.000 0.846 127 Q CB -0.237 28.523 28.738 0.038 0.000 0.902 127 Q HN 0.156 nan 8.270 nan 0.000 0.421 128 S N 0.562 116.279 115.700 0.027 0.000 2.353 128 S HA -0.134 4.347 4.470 0.018 0.000 0.222 128 S C 1.908 176.516 174.600 0.012 0.000 1.035 128 S CA 1.420 59.633 58.200 0.020 0.000 1.025 128 S CB -0.595 62.611 63.200 0.011 0.000 0.902 128 S HN 0.424 nan 8.310 nan 0.000 0.440 129 L N 2.059 123.271 121.223 -0.018 0.000 2.129 129 L HA -0.198 4.153 4.340 0.018 0.000 0.212 129 L C 2.557 179.431 176.870 0.007 0.000 1.087 129 L CA 1.125 55.938 54.840 -0.044 0.000 0.757 129 L CB -0.621 41.340 42.059 -0.164 0.000 0.896 129 L HN 0.496 nan 8.230 nan 0.000 0.434 130 N N -0.821 117.926 118.700 0.078 0.000 2.106 130 N HA -0.173 4.578 4.740 0.018 0.000 0.188 130 N C 1.608 177.219 175.510 0.168 0.000 1.029 130 N CA 1.912 55.087 53.050 0.207 0.000 0.848 130 N CB 0.131 38.743 38.487 0.209 0.000 1.007 130 N HN 0.246 nan 8.380 nan 0.000 0.423 131 T N 0.697 115.316 114.554 0.109 0.000 2.708 131 T HA -0.087 4.274 4.350 0.018 0.000 0.266 131 T C 1.989 176.736 174.700 0.078 0.000 1.037 131 T CA 1.045 63.203 62.100 0.098 0.000 1.146 131 T CB -0.197 68.717 68.868 0.078 0.000 0.865 131 T HN 0.185 nan 8.240 nan 0.000 0.435 132 R N 0.606 121.145 120.500 0.066 0.000 2.073 132 R HA 0.136 4.487 4.340 0.018 0.000 0.234 132 R C 2.378 178.718 176.300 0.067 0.000 1.134 132 R CA 1.021 57.200 56.100 0.132 0.000 0.952 132 R CB -0.797 29.544 30.300 0.068 0.000 0.850 132 R HN 0.346 nan 8.270 nan 0.000 0.433 133 L N -0.961 120.184 121.223 -0.130 0.000 2.083 133 L HA -0.104 4.247 4.340 0.018 0.000 0.209 133 L C 2.303 178.735 176.870 -0.730 0.000 1.083 133 L CA 1.479 56.035 54.840 -0.474 0.000 0.752 133 L CB -0.661 40.923 42.059 -0.792 0.000 0.899 133 L HN 0.429 nan 8.230 nan 0.000 0.433 134 G N -1.331 107.200 108.800 -0.449 0.000 2.408 134 G HA2 -0.280 3.691 3.960 0.018 0.000 0.217 134 G HA3 -0.280 3.691 3.960 0.018 0.000 0.217 134 G C 1.490 176.323 174.900 -0.111 0.000 1.150 134 G CA 0.410 45.378 45.100 -0.219 0.000 0.776 134 G HN 0.364 nan 8.290 nan 0.000 0.542 135 Q N -0.027 119.750 119.800 -0.038 0.000 2.079 135 Q HA -0.075 4.276 4.340 0.018 0.000 0.200 135 Q C 2.697 178.672 176.000 -0.040 0.000 0.974 135 Q CA 1.419 57.234 55.803 0.021 0.000 0.840 135 Q CB -0.101 28.703 28.738 0.109 0.000 0.898 135 Q HN 0.346 nan 8.270 nan 0.000 0.430 136 V N 1.024 120.880 119.914 -0.097 0.000 2.307 136 V HA -0.252 3.879 4.120 0.018 0.000 0.245 136 V C 2.431 178.350 176.094 -0.292 0.000 1.045 136 V CA 1.711 63.889 62.300 -0.203 0.000 1.024 136 V CB -1.132 30.573 31.823 -0.196 0.000 0.651 136 V HN 0.491 nan 8.190 nan 0.000 0.449 137 A N 0.064 122.694 122.820 -0.318 0.000 1.917 137 A HA -0.269 4.062 4.320 0.018 0.000 0.219 137 A C 2.379 179.854 177.584 -0.182 0.000 1.182 137 A CA 2.062 53.955 52.037 -0.241 0.000 0.633 137 A CB -0.530 18.322 19.000 -0.247 0.000 0.819 137 A HN 0.521 nan 8.150 nan 0.000 0.448 138 R N -1.314 119.090 120.500 -0.160 0.000 2.115 138 R HA -0.120 4.231 4.340 0.018 0.000 0.226 138 R C 2.393 178.357 176.300 -0.560 0.000 1.100 138 R CA 1.396 57.367 56.100 -0.215 0.000 0.980 138 R CB -0.198 30.072 30.300 -0.050 0.000 0.875 138 R HN 0.681 nan 8.270 nan 0.000 0.445 139 Q N 1.079 120.662 119.800 -0.362 0.000 2.224 139 Q HA -0.043 4.308 4.340 0.018 0.000 0.203 139 Q C 1.508 177.256 176.000 -0.419 0.000 0.970 139 Q CA 1.287 56.898 55.803 -0.320 0.000 0.865 139 Q CB 0.056 28.692 28.738 -0.170 0.000 0.922 139 Q HN 0.327 nan 8.270 nan 0.000 0.445 140 L N -0.031 120.953 121.223 -0.398 0.000 2.592 140 L HA 0.112 4.463 4.340 0.018 0.000 0.227 140 L C 1.576 178.311 176.870 -0.224 0.000 1.127 140 L CA 0.229 54.888 54.840 -0.302 0.000 0.884 140 L CB -0.080 41.795 42.059 -0.307 0.000 1.065 140 L HN 0.244 nan 8.230 nan 0.000 0.457 141 E N -0.856 119.157 120.200 -0.312 0.000 2.086 141 E HA -0.112 4.249 4.350 0.018 0.000 0.190 141 E C 1.736 178.284 176.600 -0.087 0.000 0.975 141 E CA 0.414 56.709 56.400 -0.175 0.000 0.813 141 E CB 0.073 29.678 29.700 -0.158 0.000 0.768 141 E HN 0.492 nan 8.360 nan 0.000 0.457 142 H N 1.433 120.491 119.070 -0.020 0.000 2.472 142 H HA -0.059 4.508 4.556 0.018 0.000 0.295 142 H C 1.046 176.359 175.328 -0.025 0.000 1.051 142 H CA 1.461 57.502 56.048 -0.012 0.000 1.138 142 H CB -0.772 28.989 29.762 -0.002 0.000 1.404 142 H HN 0.173 nan 8.280 nan 0.000 0.603 143 A N 0.933 123.819 122.820 0.109 0.000 2.312 143 A HA 0.358 4.689 4.320 0.018 0.000 0.310 143 A C -1.408 176.126 177.584 -0.084 0.000 1.139 143 A CA -1.048 50.998 52.037 0.016 0.000 0.886 143 A CB 0.775 19.801 19.000 0.043 0.000 1.350 143 A HN 0.194 nan 8.150 nan 0.000 0.479 144 P HA -0.013 nan 4.420 nan 0.000 0.218 144 P C -0.212 176.784 177.300 -0.507 0.000 1.152 144 P CA 1.363 64.225 63.100 -0.395 0.000 0.826 144 P CB 0.048 31.400 31.700 -0.581 0.000 0.790 145 Y N -2.170 118.140 120.300 0.017 0.000 2.650 145 Y HA 0.234 4.795 4.550 0.018 0.000 0.331 145 Y C 1.766 177.557 175.900 -0.181 0.000 1.082 145 Y CA -1.466 56.626 58.100 -0.015 0.000 1.171 145 Y CB 0.360 38.817 38.460 -0.004 0.000 1.326 145 Y HN -0.380 nan 8.280 nan 0.000 0.513 146 L N 0.621 121.758 121.223 -0.142 0.000 2.042 146 L HA -0.149 4.202 4.340 0.018 0.000 0.210 146 L C 1.497 178.137 176.870 -0.384 0.000 1.076 146 L CA 1.833 56.344 54.840 -0.549 0.000 0.749 146 L CB -0.823 40.705 42.059 -0.886 0.000 0.893 146 L HN 0.635 nan 8.230 nan 0.000 0.432 147 L N -1.903 119.196 121.223 -0.207 0.000 2.653 147 L HA 0.348 4.699 4.340 0.018 0.000 0.231 147 L C 1.062 177.939 176.870 0.011 0.000 1.153 147 L CA 0.349 55.106 54.840 -0.138 0.000 0.933 147 L CB -0.346 41.637 42.059 -0.127 0.000 1.175 147 L HN 0.465 nan 8.230 nan 0.000 0.473 148 G N 0.320 109.151 108.800 0.052 0.000 2.253 148 G HA2 -0.204 3.767 3.960 0.018 0.000 0.190 148 G HA3 -0.204 3.767 3.960 0.018 0.000 0.190 148 G C -0.342 174.654 174.900 0.160 0.000 1.274 148 G CA -0.004 45.153 45.100 0.094 0.000 1.275 148 G HN 0.102 nan 8.290 nan 0.000 0.518 149 D N 0.838 121.334 120.400 0.161 0.000 2.354 149 D HA 0.149 4.800 4.640 0.018 0.000 0.209 149 D C 1.042 177.524 176.300 0.304 0.000 1.015 149 D CA 0.672 54.813 54.000 0.235 0.000 0.867 149 D CB 0.686 41.561 40.800 0.125 0.000 0.933 149 D HN 0.304 nan 8.370 nan 0.000 0.520 150 Q N 1.753 121.635 119.800 0.137 0.000 2.296 150 Q HA 0.298 4.649 4.340 0.018 0.000 0.257 150 Q C -0.773 175.080 176.000 -0.245 0.000 0.942 150 Q CA -0.473 55.308 55.803 -0.037 0.000 0.939 150 Q CB 1.122 29.844 28.738 -0.028 0.000 1.198 150 Q HN 0.160 nan 8.270 nan 0.000 0.429 151 L N 3.374 124.230 121.223 -0.612 0.000 2.426 151 L HA 0.479 4.830 4.340 0.018 0.000 0.271 151 L C -0.535 176.121 176.870 -0.357 0.000 1.169 151 L CA 0.276 54.616 54.840 -0.834 0.000 0.836 151 L CB 0.543 41.987 42.059 -1.024 0.000 1.112 151 L HN 0.940 nan 8.230 nan 0.000 0.465 152 S N 2.270 117.825 115.700 -0.241 0.000 2.697 152 S HA 0.367 4.848 4.470 0.018 0.000 0.289 152 S C 0.745 175.304 174.600 -0.068 0.000 1.149 152 S CA -0.281 57.845 58.200 -0.124 0.000 0.850 152 S CB 1.249 64.401 63.200 -0.079 0.000 1.151 152 S HN 0.683 nan 8.310 nan 0.000 0.491 153 V N -1.338 118.559 119.914 -0.029 0.000 2.867 153 V HA 0.085 4.216 4.120 0.018 0.000 0.260 153 V C 2.382 178.533 176.094 0.094 0.000 1.099 153 V CA 1.651 63.957 62.300 0.011 0.000 1.122 153 V CB -2.055 29.771 31.823 0.005 0.000 0.708 153 V HN 0.993 nan 8.190 nan 0.000 0.490 154 A N 0.893 123.774 122.820 0.102 0.000 1.873 154 A HA -0.186 4.145 4.320 0.018 0.000 0.215 154 A C 2.027 179.713 177.584 0.169 0.000 1.186 154 A CA 1.827 53.971 52.037 0.178 0.000 0.616 154 A CB -0.704 18.375 19.000 0.132 0.000 0.823 154 A HN 0.550 nan 8.150 nan 0.000 0.442 155 D N 0.122 120.596 120.400 0.124 0.000 2.149 155 D HA -0.135 4.516 4.640 0.018 0.000 0.198 155 D C 1.898 178.401 176.300 0.339 0.000 0.990 155 D CA 1.343 55.521 54.000 0.296 0.000 0.839 155 D CB -0.291 40.679 40.800 0.282 0.000 0.948 155 D HN 0.544 nan 8.370 nan 0.000 0.460 156 I N 0.243 120.915 120.570 0.170 0.000 2.252 156 I HA -0.275 3.906 4.170 0.018 0.000 0.245 156 I C 2.456 178.733 176.117 0.267 0.000 1.102 156 I CA 0.733 62.118 61.300 0.142 0.000 1.385 156 I CB -0.277 37.739 38.000 0.026 0.000 1.064 156 I HN -0.027 nan 8.210 nan 0.000 0.414 157 Y N 1.685 122.036 120.300 0.084 0.000 2.114 157 Y HA -0.274 4.287 4.550 0.018 0.000 0.284 157 Y C 2.369 178.280 175.900 0.018 0.000 1.143 157 Y CA 1.444 59.576 58.100 0.053 0.000 1.135 157 Y CB -0.785 37.726 38.460 0.085 0.000 0.980 157 Y HN 0.076 nan 8.280 nan 0.000 0.499 158 L N 0.063 121.363 121.223 0.129 0.000 2.012 158 L HA -0.224 4.127 4.340 0.018 0.000 0.210 158 L C 2.398 179.306 176.870 0.063 0.000 1.073 158 L CA 2.128 56.954 54.840 -0.022 0.000 0.748 158 L CB -1.642 40.389 42.059 -0.046 0.000 0.891 158 L HN 0.276 nan 8.230 nan 0.000 0.431 159 F N -0.596 119.465 119.950 0.185 0.000 2.087 159 F HA -0.277 4.262 4.527 0.020 0.000 0.299 159 F C 2.137 177.845 175.800 -0.153 0.000 1.100 159 F CA 2.272 60.334 58.000 0.102 0.000 1.226 159 F CB -0.691 38.283 39.000 -0.044 0.000 0.983 159 F HN -0.032 nan 8.300 nan 0.000 0.479 160 V N -0.210 119.552 119.914 -0.253 0.000 2.295 160 V HA -0.302 3.829 4.120 0.018 0.000 0.246 160 V C 2.434 177.787 176.094 -1.234 0.000 1.049 160 V CA 1.731 63.672 62.300 -0.599 0.000 1.024 160 V CB -0.870 30.791 31.823 -0.270 0.000 0.648 160 V HN 0.313 nan 8.190 nan 0.000 0.447 161 V N -0.104 119.098 119.914 -1.188 0.000 2.392 161 V HA -0.252 3.879 4.120 0.018 0.000 0.249 161 V C 2.273 177.726 176.094 -1.068 0.000 1.059 161 V CA 1.823 63.154 62.300 -1.614 0.000 1.051 161 V CB -0.606 30.725 31.823 -0.820 0.000 0.658 161 V HN 0.468 nan 8.190 nan 0.000 0.455 162 L N 0.458 121.311 121.223 -0.618 0.000 2.353 162 L HA -0.064 4.287 4.340 0.018 0.000 0.220 162 L C 2.470 179.137 176.870 -0.339 0.000 1.133 162 L CA 1.279 55.928 54.840 -0.318 0.000 0.798 162 L CB -0.896 41.068 42.059 -0.158 0.000 0.922 162 L HN 0.480 nan 8.230 nan 0.000 0.445 163 G N -0.932 107.494 108.800 -0.622 0.000 2.464 163 G HA2 -0.196 3.775 3.960 0.018 0.000 0.217 163 G HA3 -0.196 3.775 3.960 0.018 0.000 0.217 163 G C 1.108 175.945 174.900 -0.104 0.000 1.138 163 G CA -0.094 44.756 45.100 -0.417 0.000 0.793 163 G HN 0.323 nan 8.290 nan 0.000 0.539 164 W N 2.114 123.278 121.300 -0.227 0.000 2.519 164 W HA 0.005 4.677 4.660 0.021 0.000 0.266 164 W C 2.693 179.403 176.519 0.317 0.000 1.253 164 W CA 0.749 58.040 57.345 -0.091 0.000 1.274 164 W CB -1.179 28.148 29.460 -0.222 0.000 1.114 164 W HN 0.361 nan 8.180 nan 0.000 0.596 165 S N 1.571 117.566 115.700 0.492 0.000 2.368 165 S HA -0.294 4.187 4.470 0.018 0.000 0.226 165 S C 2.128 176.975 174.600 0.413 0.000 1.044 165 S CA 2.074 60.622 58.200 0.581 0.000 1.062 165 S CB -1.145 62.300 63.200 0.409 0.000 0.931 165 S HN 0.117 nan 8.310 nan 0.000 0.440 166 A N 0.984 124.018 122.820 0.358 0.000 1.908 166 A HA -0.052 4.279 4.320 0.018 0.000 0.218 166 A C 2.094 179.798 177.584 0.201 0.000 1.181 166 A CA 1.745 53.916 52.037 0.223 0.000 0.627 166 A CB -1.286 17.791 19.000 0.128 0.000 0.818 166 A HN 0.658 nan 8.150 nan 0.000 0.445 167 Y N -0.195 120.185 120.300 0.133 0.000 2.333 167 Y HA -0.079 4.481 4.550 0.017 0.000 0.290 167 Y C 2.160 178.009 175.900 -0.084 0.000 1.144 167 Y CA 1.272 59.409 58.100 0.062 0.000 1.228 167 Y CB -0.497 38.065 38.460 0.169 0.000 0.985 167 Y HN 0.282 nan 8.280 nan 0.000 0.542 168 V N -3.100 116.878 119.914 0.107 0.000 3.271 168 V HA 0.297 4.428 4.120 0.018 0.000 0.327 168 V C 0.181 176.276 176.094 0.001 0.000 1.389 168 V CA -0.243 62.017 62.300 -0.067 0.000 1.156 168 V CB -0.676 31.064 31.823 -0.139 0.000 1.103 168 V HN 0.475 nan 8.190 nan 0.000 0.453 169 N N 0.438 119.168 118.700 0.049 0.000 2.776 169 N HA -0.168 4.583 4.740 0.018 0.000 0.250 169 N C -0.150 175.397 175.510 0.062 0.000 1.112 169 N CA 1.067 54.140 53.050 0.038 0.000 0.733 169 N CB -1.461 37.026 38.487 -0.000 0.000 1.097 169 N HN 0.638 nan 8.380 nan 0.000 0.558 170 I N 0.847 121.490 120.570 0.123 0.000 2.325 170 I HA 0.099 4.280 4.170 0.018 0.000 0.291 170 I C 0.610 176.836 176.117 0.182 0.000 1.019 170 I CA -0.453 60.940 61.300 0.154 0.000 1.302 170 I CB 0.989 39.112 38.000 0.205 0.000 1.401 170 I HN -0.104 nan 8.210 nan 0.000 0.485 171 D N 6.413 126.896 120.400 0.138 0.000 2.308 171 D HA 0.247 4.898 4.640 0.018 0.000 0.251 171 D C 0.404 176.813 176.300 0.182 0.000 1.127 171 D CA 0.050 54.106 54.000 0.094 0.000 0.876 171 D CB 1.420 42.209 40.800 -0.017 0.000 1.176 171 D HN 0.401 nan 8.370 nan 0.000 0.446 172 L N 2.279 123.628 121.223 0.210 0.000 2.766 172 L HA 0.086 4.437 4.340 0.018 0.000 0.242 172 L C 2.010 178.993 176.870 0.188 0.000 1.136 172 L CA -0.123 54.957 54.840 0.400 0.000 0.933 172 L CB 0.186 42.462 42.059 0.362 0.000 1.241 172 L HN 0.270 nan 8.230 nan 0.000 0.522 173 S N 1.091 116.796 115.700 0.008 0.000 2.383 173 S HA -0.086 4.395 4.470 0.018 0.000 0.229 173 S C -0.573 173.922 174.600 -0.174 0.000 1.030 173 S CA 1.239 59.409 58.200 -0.049 0.000 1.002 173 S CB -0.807 62.356 63.200 -0.062 0.000 0.829 173 S HN 0.291 nan 8.310 nan 0.000 0.467 174 P HA -0.092 nan 4.420 nan 0.000 0.218 174 P C -0.148 176.779 177.300 -0.620 0.000 1.146 174 P CA 0.893 63.563 63.100 -0.717 0.000 0.813 174 P CB 0.061 30.959 31.700 -1.338 0.000 0.778 175 W N -1.730 119.580 121.300 0.016 0.000 2.394 175 W HA 0.301 4.971 4.660 0.016 0.000 0.312 175 W C -2.311 174.213 176.519 0.009 0.000 0.981 175 W CA -2.105 55.244 57.345 0.008 0.000 1.519 175 W CB 0.616 30.080 29.460 0.007 0.000 1.304 175 W HN 0.098 nan 8.180 nan 0.000 0.412 176 P HA -0.229 nan 4.420 nan 0.000 0.218 176 P C 2.016 179.384 177.300 0.112 0.000 1.148 176 P CA 2.474 65.636 63.100 0.103 0.000 0.822 176 P CB 0.199 31.932 31.700 0.055 0.000 0.784 177 S N -1.077 114.690 115.700 0.110 0.000 2.419 177 S HA -0.126 4.355 4.470 0.018 0.000 0.233 177 S C 1.919 176.574 174.600 0.092 0.000 1.016 177 S CA 1.000 59.238 58.200 0.064 0.000 0.974 177 S CB -1.544 61.657 63.200 0.002 0.000 0.786 177 S HN 0.085 nan 8.310 nan 0.000 0.492 178 L N 0.875 122.179 121.223 0.135 0.000 2.056 178 L HA -0.103 4.248 4.340 0.018 0.000 0.207 178 L C 3.106 180.107 176.870 0.219 0.000 1.078 178 L CA 1.493 56.419 54.840 0.144 0.000 0.749 178 L CB -0.623 41.524 42.059 0.146 0.000 0.901 178 L HN 0.431 nan 8.230 nan 0.000 0.433 179 Q N -0.259 119.650 119.800 0.182 0.000 2.084 179 Q HA -0.181 4.170 4.340 0.018 0.000 0.202 179 Q C 2.398 178.470 176.000 0.121 0.000 0.978 179 Q CA 1.572 57.461 55.803 0.144 0.000 0.844 179 Q CB -0.267 28.537 28.738 0.111 0.000 0.898 179 Q HN 0.533 nan 8.270 nan 0.000 0.426 180 A N 0.606 123.490 122.820 0.107 0.000 1.972 180 A HA -0.195 4.136 4.320 0.018 0.000 0.219 180 A C 1.852 179.481 177.584 0.076 0.000 1.169 180 A CA 1.127 53.204 52.037 0.066 0.000 0.635 180 A CB -0.685 18.340 19.000 0.042 0.000 0.810 180 A HN 0.454 nan 8.150 nan 0.000 0.446 181 F N 0.375 120.314 119.950 -0.018 0.000 2.113 181 F HA -0.148 4.390 4.527 0.018 0.000 0.297 181 F C 2.411 178.257 175.800 0.077 0.000 1.103 181 F CA 2.154 60.143 58.000 -0.018 0.000 1.248 181 F CB -0.525 38.457 39.000 -0.029 0.000 0.999 181 F HN 0.286 nan 8.300 nan 0.000 0.475 182 Q N -0.088 119.783 119.800 0.118 0.000 2.096 182 Q HA -0.162 4.189 4.340 0.018 0.000 0.204 182 Q C 2.417 178.466 176.000 0.083 0.000 0.982 182 Q CA 1.572 57.459 55.803 0.141 0.000 0.850 182 Q CB -0.818 28.016 28.738 0.160 0.000 0.901 182 Q HN 0.606 nan 8.270 nan 0.000 0.422 183 G N 0.168 108.985 108.800 0.027 0.000 2.443 183 G HA2 -0.246 3.725 3.960 0.018 0.000 0.219 183 G HA3 -0.246 3.725 3.960 0.018 0.000 0.219 183 G C 1.336 176.189 174.900 -0.078 0.000 1.131 183 G CA 0.489 45.587 45.100 -0.003 0.000 0.775 183 G HN 0.203 nan 8.290 nan 0.000 0.547 184 R N -0.368 120.049 120.500 -0.139 0.000 2.093 184 R HA 0.080 4.431 4.340 0.018 0.000 0.224 184 R C 2.380 178.530 176.300 -0.249 0.000 1.101 184 R CA 0.988 56.983 56.100 -0.175 0.000 0.979 184 R CB -0.113 30.069 30.300 -0.197 0.000 0.877 184 R HN 0.232 nan 8.270 nan 0.000 0.441 185 V N -0.243 119.402 119.914 -0.450 0.000 2.446 185 V HA 0.011 4.142 4.120 0.018 0.000 0.244 185 V C 2.230 177.870 176.094 -0.757 0.000 1.039 185 V CA 1.750 63.666 62.300 -0.640 0.000 1.045 185 V CB -0.279 30.975 31.823 -0.950 0.000 0.681 185 V HN 0.608 nan 8.190 nan 0.000 0.459 186 G N 0.206 108.631 108.800 -0.625 0.000 2.498 186 G HA2 -0.115 3.856 3.960 0.018 0.000 0.219 186 G HA3 -0.115 3.856 3.960 0.018 0.000 0.219 186 G C 1.467 176.233 174.900 -0.222 0.000 1.119 186 G CA 0.812 45.681 45.100 -0.385 0.000 0.766 186 G HN 0.593 nan 8.290 nan 0.000 0.552 187 G N 0.072 108.753 108.800 -0.198 0.000 2.744 187 G HA2 0.046 4.017 3.960 0.018 0.000 0.211 187 G HA3 0.046 4.017 3.960 0.018 0.000 0.211 187 G C 0.920 175.739 174.900 -0.136 0.000 1.143 187 G CA -0.534 44.489 45.100 -0.128 0.000 0.788 187 G HN 0.396 nan 8.290 nan 0.000 0.534 188 R N 0.656 121.039 120.500 -0.195 0.000 2.390 188 R HA 0.247 4.598 4.340 0.018 0.000 0.291 188 R C 1.350 177.561 176.300 -0.148 0.000 1.070 188 R CA 0.158 56.157 56.100 -0.168 0.000 1.014 188 R CB 0.896 31.070 30.300 -0.211 0.000 1.007 188 R HN 0.513 nan 8.270 nan 0.000 0.466 189 E N 2.734 122.872 120.200 -0.104 0.000 2.110 189 E HA -0.246 4.115 4.350 0.018 0.000 0.193 189 E C 1.557 178.103 176.600 -0.090 0.000 0.988 189 E CA 1.363 57.715 56.400 -0.081 0.000 0.804 189 E CB -0.149 29.518 29.700 -0.055 0.000 0.745 189 E HN 0.665 nan 8.360 nan 0.000 0.458 190 A N 1.580 124.338 122.820 -0.104 0.000 1.908 190 A HA -0.150 4.181 4.320 0.018 0.000 0.218 190 A C 2.547 180.036 177.584 -0.158 0.000 1.181 190 A CA 1.718 53.689 52.037 -0.109 0.000 0.627 190 A CB -0.878 18.052 19.000 -0.116 0.000 0.818 190 A HN 0.208 nan 8.150 nan 0.000 0.445 191 V N -0.102 119.691 119.914 -0.201 0.000 2.295 191 V HA -0.252 3.879 4.120 0.018 0.000 0.246 191 V C 2.727 178.728 176.094 -0.156 0.000 1.049 191 V CA 2.009 64.164 62.300 -0.242 0.000 1.024 191 V CB -0.747 30.832 31.823 -0.406 0.000 0.648 191 V HN 0.542 nan 8.190 nan 0.000 0.447 192 Q N -0.083 119.645 119.800 -0.119 0.000 2.119 192 Q HA -0.121 4.230 4.340 0.018 0.000 0.201 192 Q C 2.524 178.493 176.000 -0.053 0.000 0.972 192 Q CA 1.812 57.577 55.803 -0.063 0.000 0.847 192 Q CB -0.542 28.166 28.738 -0.050 0.000 0.903 192 Q HN 0.638 nan 8.270 nan 0.000 0.433 193 S N 1.050 116.712 115.700 -0.063 0.000 2.382 193 S HA -0.096 4.385 4.470 0.018 0.000 0.228 193 S C 1.979 176.545 174.600 -0.057 0.000 1.027 193 S CA 0.997 59.176 58.200 -0.034 0.000 0.991 193 S CB -0.137 63.057 63.200 -0.011 0.000 0.823 193 S HN 0.498 nan 8.310 nan 0.000 0.469 194 A N 1.540 124.246 122.820 -0.190 0.000 1.897 194 A HA 0.057 4.388 4.320 0.018 0.000 0.215 194 A C 1.999 179.468 177.584 -0.192 0.000 1.181 194 A CA 0.873 52.635 52.037 -0.458 0.000 0.620 194 A CB -0.499 18.020 19.000 -0.801 0.000 0.821 194 A HN 0.348 nan 8.150 nan 0.000 0.443 195 L N -0.250 120.922 121.223 -0.085 0.000 2.017 195 L HA -0.110 4.241 4.340 0.018 0.000 0.208 195 L C 2.617 179.512 176.870 0.041 0.000 1.073 195 L CA 1.820 56.668 54.840 0.013 0.000 0.745 195 L CB -1.445 40.640 42.059 0.043 0.000 0.894 195 L HN 0.424 nan 8.230 nan 0.000 0.432 196 R N -0.501 120.015 120.500 0.026 0.000 2.080 196 R HA -0.167 4.184 4.340 0.018 0.000 0.236 196 R C 2.257 178.597 176.300 0.066 0.000 1.137 196 R CA 1.561 57.687 56.100 0.042 0.000 0.943 196 R CB -0.442 29.875 30.300 0.027 0.000 0.846 196 R HN 0.377 nan 8.270 nan 0.000 0.431 197 A N 1.224 124.090 122.820 0.078 0.000 1.978 197 A HA -0.182 4.149 4.320 0.018 0.000 0.220 197 A C 1.520 179.201 177.584 0.162 0.000 1.170 197 A CA 1.443 53.559 52.037 0.131 0.000 0.636 197 A CB -0.251 18.881 19.000 0.221 0.000 0.810 197 A HN 0.354 nan 8.150 nan 0.000 0.448 198 E N -1.244 119.059 120.200 0.173 0.000 2.465 198 E HA 0.261 4.622 4.350 0.018 0.000 0.191 198 E C 0.981 177.684 176.600 0.171 0.000 1.053 198 E CA 0.219 56.749 56.400 0.218 0.000 0.869 198 E CB -0.173 29.673 29.700 0.243 0.000 0.977 198 E HN 0.723 nan 8.360 nan 0.000 0.483 199 G N 1.718 110.594 108.800 0.127 0.000 2.203 199 G HA2 -0.311 3.660 3.960 0.018 0.000 0.263 199 G HA3 -0.311 3.660 3.960 0.018 0.000 0.263 199 G C 0.827 175.790 174.900 0.105 0.000 1.012 199 G CA 0.462 45.624 45.100 0.103 0.000 0.749 199 G HN 0.318 nan 8.290 nan 0.000 0.512 200 L N -0.614 120.677 121.223 0.113 0.000 2.131 200 L HA 0.310 4.661 4.340 0.018 0.000 0.206 200 L C 1.801 178.730 176.870 0.097 0.000 1.087 200 L CA 1.341 56.255 54.840 0.124 0.000 0.767 200 L CB -0.268 41.873 42.059 0.137 0.000 0.917 200 L HN 0.627 nan 8.230 nan 0.000 0.441 201 I N -4.781 115.835 120.570 0.076 0.000 2.892 201 I HA 0.573 4.754 4.170 0.018 0.000 0.306 201 I C -0.684 175.461 176.117 0.046 0.000 1.078 201 I CA -0.965 60.369 61.300 0.058 0.000 1.032 201 I CB 2.138 40.169 38.000 0.052 0.000 1.229 201 I HN -0.113 nan 8.210 nan 0.000 0.435 202 K N 0.000 120.422 120.400 0.036 0.000 2.780 202 K HA 0.000 4.331 4.320 0.018 0.000 0.191 202 K CA 0.000 56.305 56.287 0.029 0.000 0.838 202 K CB 0.000 32.517 32.500 0.029 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543