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 1a8r_1_D DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.706 31.700 0.011 0.000 0.726 2 S N -0.657 115.053 115.700 0.017 0.000 2.761 2 S HA 0.510 4.980 4.470 0.000 0.000 0.290 2 S C -1.446 173.167 174.600 0.022 0.000 1.222 2 S CA -0.760 57.451 58.200 0.019 0.000 0.954 2 S CB -0.079 63.127 63.200 0.011 0.000 1.281 2 S HN 0.082 nan 8.310 nan 0.000 0.527 3 L N 2.774 124.008 121.223 0.018 0.000 2.467 3 L HA 0.330 4.670 4.340 0.000 0.000 0.270 3 L C 0.935 177.804 176.870 -0.003 0.000 1.205 3 L CA -0.337 54.512 54.840 0.014 0.000 0.828 3 L CB 0.558 42.613 42.059 -0.007 0.000 1.101 3 L HN 0.803 nan 8.230 nan 0.000 0.479 4 S N 1.215 116.915 115.700 -0.001 0.000 2.600 4 S HA 0.145 4.615 4.470 0.000 0.000 0.265 4 S C 0.814 175.391 174.600 -0.038 0.000 1.325 4 S CA -0.671 57.528 58.200 -0.002 0.000 1.002 4 S CB 1.126 64.348 63.200 0.036 0.000 0.921 4 S HN 0.591 nan 8.310 nan 0.000 0.554 5 K N 0.807 121.192 120.400 -0.026 0.000 2.063 5 K HA -0.165 4.155 4.320 0.000 0.000 0.208 5 K C 2.059 178.617 176.600 -0.070 0.000 1.048 5 K CA 1.968 58.231 56.287 -0.040 0.000 0.928 5 K CB -0.329 32.159 32.500 -0.020 0.000 0.713 5 K HN 0.639 nan 8.250 nan 0.000 0.442 6 E N 0.835 121.003 120.200 -0.053 0.000 2.031 6 E HA -0.178 4.172 4.350 0.000 0.000 0.193 6 E C 1.984 178.380 176.600 -0.339 0.000 0.994 6 E CA 1.470 57.822 56.400 -0.080 0.000 0.800 6 E CB -0.340 29.415 29.700 0.091 0.000 0.752 6 E HN 0.343 nan 8.360 nan 0.000 0.447 7 A N 1.119 123.647 122.820 -0.487 0.000 1.883 7 A HA -0.179 4.141 4.320 0.000 0.000 0.217 7 A C 2.380 179.674 177.584 -0.484 0.000 1.186 7 A CA 2.219 53.776 52.037 -0.800 0.000 0.624 7 A CB -1.051 17.741 19.000 -0.346 0.000 0.822 7 A HN 0.294 nan 8.150 nan 0.000 0.444 8 A N -0.228 122.425 122.820 -0.279 0.000 1.851 8 A HA -0.088 4.232 4.320 0.000 0.000 0.216 8 A C 2.203 179.670 177.584 -0.196 0.000 1.195 8 A CA 1.579 53.493 52.037 -0.206 0.000 0.622 8 A CB -0.779 18.145 19.000 -0.126 0.000 0.831 8 A HN 0.479 nan 8.150 nan 0.000 0.444 9 L N -0.490 120.637 121.223 -0.159 0.000 2.013 9 L HA -0.225 4.115 4.340 0.000 0.000 0.212 9 L C 2.595 179.405 176.870 -0.101 0.000 1.073 9 L CA 1.541 56.313 54.840 -0.113 0.000 0.753 9 L CB -0.678 41.336 42.059 -0.076 0.000 0.890 9 L HN 0.280 nan 8.230 nan 0.000 0.432 10 V N -0.851 118.991 119.914 -0.120 0.000 2.295 10 V HA -0.322 3.798 4.120 0.000 0.000 0.246 10 V C 2.491 178.616 176.094 0.053 0.000 1.049 10 V CA 2.097 64.399 62.300 0.002 0.000 1.024 10 V CB -0.761 31.086 31.823 0.041 0.000 0.648 10 V HN 0.512 nan 8.190 nan 0.000 0.447 11 H N 0.843 119.745 119.070 -0.281 0.000 2.321 11 H HA -0.154 4.402 4.556 0.000 0.000 0.300 11 H C 2.238 177.459 175.328 -0.178 0.000 1.087 11 H CA 2.289 58.108 56.048 -0.382 0.000 1.319 11 H CB -0.161 29.041 29.762 -0.934 0.000 1.379 11 H HN 0.562 nan 8.280 nan 0.000 0.501 12 E N 0.004 120.031 120.200 -0.287 0.000 2.038 12 E HA -0.176 4.174 4.350 0.000 0.000 0.195 12 E C 2.463 178.975 176.600 -0.147 0.000 1.000 12 E CA 1.091 57.328 56.400 -0.271 0.000 0.803 12 E CB -0.270 29.319 29.700 -0.185 0.000 0.750 12 E HN 0.567 nan 8.360 nan 0.000 0.448 13 A N 1.226 123.999 122.820 -0.078 0.000 1.917 13 A HA -0.202 4.118 4.320 0.000 0.000 0.219 13 A C 2.228 179.806 177.584 -0.010 0.000 1.182 13 A CA 1.311 53.328 52.037 -0.033 0.000 0.633 13 A CB -0.722 18.273 19.000 -0.008 0.000 0.819 13 A HN 0.141 nan 8.150 nan 0.000 0.448 14 L N -0.743 120.500 121.223 0.033 0.000 2.027 14 L HA -0.146 4.194 4.340 0.000 0.000 0.206 14 L C 2.551 179.443 176.870 0.038 0.000 1.074 14 L CA 1.097 55.980 54.840 0.071 0.000 0.745 14 L CB -0.601 41.579 42.059 0.202 0.000 0.898 14 L HN 0.253 nan 8.230 nan 0.000 0.433 15 V N 0.234 120.142 119.914 -0.010 0.000 2.332 15 V HA -0.312 3.808 4.120 0.000 0.000 0.248 15 V C 2.794 178.861 176.094 -0.045 0.000 1.055 15 V CA 1.809 64.081 62.300 -0.046 0.000 1.038 15 V CB -0.992 30.728 31.823 -0.171 0.000 0.651 15 V HN 0.488 nan 8.190 nan 0.000 0.450 16 A N 0.138 122.924 122.820 -0.058 0.000 1.908 16 A HA -0.240 4.080 4.320 0.000 0.000 0.218 16 A C 2.229 179.798 177.584 -0.026 0.000 1.181 16 A CA 2.025 54.035 52.037 -0.045 0.000 0.627 16 A CB -0.443 18.529 19.000 -0.047 0.000 0.818 16 A HN 0.465 nan 8.150 nan 0.000 0.445 17 R N -1.273 119.217 120.500 -0.017 0.000 2.310 17 R HA 0.252 4.592 4.340 0.000 0.000 0.202 17 R C 1.251 177.549 176.300 -0.004 0.000 0.933 17 R CA 0.585 56.679 56.100 -0.010 0.000 1.054 17 R CB -0.583 29.711 30.300 -0.010 0.000 0.985 17 R HN 0.814 nan 8.270 nan 0.000 0.489 18 G N 0.411 109.211 108.800 0.001 0.000 2.198 18 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 18 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 18 G C 0.439 175.351 174.900 0.019 0.000 1.025 18 G CA 0.346 45.451 45.100 0.009 0.000 0.769 18 G HN 0.380 nan 8.290 nan 0.000 0.507 19 L N -0.637 120.604 121.223 0.028 0.000 2.616 19 L HA 0.245 4.585 4.340 0.000 0.000 0.229 19 L C 1.250 178.163 176.870 0.072 0.000 1.110 19 L CA -0.299 54.561 54.840 0.034 0.000 0.884 19 L CB 0.033 42.099 42.059 0.011 0.000 1.115 19 L HN 0.162 nan 8.230 nan 0.000 0.481 20 E N 1.182 121.448 120.200 0.109 0.000 2.415 20 E HA 0.038 4.388 4.350 0.000 0.000 0.262 20 E C -0.002 176.667 176.600 0.116 0.000 1.038 20 E CA 0.247 56.747 56.400 0.168 0.000 0.921 20 E CB 0.807 30.638 29.700 0.219 0.000 0.950 20 E HN 0.005 nan 8.360 nan 0.000 0.438 21 T N 4.272 118.900 114.554 0.122 0.000 2.926 21 T HA 0.111 4.461 4.350 0.000 0.000 0.307 21 T C -2.149 172.576 174.700 0.041 0.000 1.059 21 T CA -0.911 61.225 62.100 0.059 0.000 1.122 21 T CB 0.199 69.084 68.868 0.028 0.000 0.972 21 T HN 0.147 nan 8.240 nan 0.000 0.545 22 P HA 0.218 nan 4.420 nan 0.000 0.257 22 P C -1.025 176.271 177.300 -0.007 0.000 1.359 22 P CA -0.052 63.051 63.100 0.006 0.000 1.239 22 P CB -0.072 31.623 31.700 -0.007 0.000 1.549 23 L N 3.541 124.773 121.223 0.015 0.000 2.381 23 L HA 0.492 4.832 4.340 0.000 0.000 0.268 23 L C -0.204 176.679 176.870 0.021 0.000 0.997 23 L CA -0.803 54.041 54.840 0.007 0.000 0.818 23 L CB 1.786 43.855 42.059 0.017 0.000 1.310 23 L HN 0.087 nan 8.230 nan 0.000 0.416 24 R N 4.001 124.505 120.500 0.007 0.000 2.428 24 R HA 0.544 4.884 4.340 0.000 0.000 0.294 24 R C -2.195 174.113 176.300 0.014 0.000 1.000 24 R CA -1.609 54.495 56.100 0.007 0.000 0.960 24 R CB 0.404 30.700 30.300 -0.008 0.000 1.076 24 R HN 0.498 nan 8.270 nan 0.000 0.475 25 P HA 0.043 nan 4.420 nan 0.000 0.268 25 P C -2.386 174.913 177.300 -0.001 0.000 1.208 25 P CA -0.918 62.193 63.100 0.019 0.000 0.777 25 P CB 0.067 31.774 31.700 0.012 0.000 0.875 26 P HA -0.068 nan 4.420 nan 0.000 0.250 26 P C 0.781 178.056 177.300 -0.042 0.000 1.198 26 P CA 0.442 63.543 63.100 0.002 0.000 1.118 26 P CB -0.128 31.585 31.700 0.022 0.000 1.208 27 V N 2.014 121.875 119.914 -0.089 0.000 2.407 27 V HA -0.172 3.948 4.120 0.000 0.000 0.248 27 V C 0.710 176.538 176.094 -0.442 0.000 1.055 27 V CA 1.555 63.701 62.300 -0.257 0.000 1.049 27 V CB -0.973 30.694 31.823 -0.261 0.000 0.662 27 V HN 0.596 nan 8.190 nan 0.000 0.455 28 H N -1.863 117.220 119.070 0.022 0.000 2.954 28 H HA 0.333 4.889 4.556 0.000 0.000 0.361 28 H C -0.602 174.740 175.328 0.023 0.000 1.122 28 H CA -0.616 55.445 56.048 0.021 0.000 1.217 28 H CB 1.253 31.027 29.762 0.021 0.000 1.776 28 H HN 0.171 nan 8.280 nan 0.000 0.533 29 E N 3.267 123.559 120.200 0.153 0.000 2.346 29 E HA 0.059 4.409 4.350 0.000 0.000 0.317 29 E C -0.462 176.186 176.600 0.080 0.000 1.404 29 E CA -0.173 56.282 56.400 0.092 0.000 1.534 29 E CB 0.353 30.093 29.700 0.067 0.000 1.309 29 E HN 0.302 nan 8.360 nan 0.000 0.499 30 M N 1.917 121.571 119.600 0.089 0.000 2.188 30 M HA 0.088 4.568 4.480 0.000 0.000 0.357 30 M C 0.011 176.341 176.300 0.051 0.000 1.204 30 M CA -0.472 54.865 55.300 0.060 0.000 1.095 30 M CB 0.858 33.496 32.600 0.064 0.000 1.604 30 M HN 0.085 nan 8.290 nan 0.000 0.464 31 D N 3.106 123.529 120.400 0.037 0.000 2.488 31 D HA -0.054 4.586 4.640 0.000 0.000 0.238 31 D C 0.410 176.732 176.300 0.036 0.000 1.138 31 D CA 0.329 54.349 54.000 0.034 0.000 0.873 31 D CB 0.764 41.580 40.800 0.026 0.000 1.183 31 D HN 0.742 nan 8.370 nan 0.000 0.458 32 N N 2.803 121.525 118.700 0.037 0.000 2.132 32 N HA -0.224 4.516 4.740 0.000 0.000 0.191 32 N C 1.292 176.819 175.510 0.029 0.000 1.015 32 N CA 1.476 54.548 53.050 0.037 0.000 0.864 32 N CB -0.031 38.476 38.487 0.032 0.000 1.006 32 N HN 0.585 nan 8.380 nan 0.000 0.430 33 E N -0.558 119.656 120.200 0.024 0.000 2.160 33 E HA -0.156 4.194 4.350 0.000 0.000 0.195 33 E C 1.568 178.180 176.600 0.021 0.000 0.991 33 E CA 1.483 57.895 56.400 0.019 0.000 0.810 33 E CB -0.185 29.529 29.700 0.024 0.000 0.742 33 E HN 0.423 nan 8.360 nan 0.000 0.466 34 T N 0.625 115.195 114.554 0.025 0.000 2.777 34 T HA -0.094 4.256 4.350 0.000 0.000 0.266 34 T C 1.796 176.517 174.700 0.036 0.000 1.040 34 T CA 0.830 62.946 62.100 0.025 0.000 1.141 34 T CB -0.094 68.788 68.868 0.024 0.000 0.868 34 T HN 0.117 nan 8.240 nan 0.000 0.444 35 R N 1.085 121.614 120.500 0.047 0.000 2.073 35 R HA -0.026 4.314 4.340 0.000 0.000 0.234 35 R C 2.585 178.924 176.300 0.066 0.000 1.134 35 R CA 1.222 57.364 56.100 0.069 0.000 0.952 35 R CB -0.158 30.189 30.300 0.078 0.000 0.850 35 R HN 0.380 nan 8.270 nan 0.000 0.433 36 K N 0.309 120.729 120.400 0.033 0.000 2.097 36 K HA -0.109 4.211 4.320 0.000 0.000 0.206 36 K C 2.276 178.868 176.600 -0.013 0.000 1.049 36 K CA 1.827 58.109 56.287 -0.008 0.000 0.933 36 K CB -0.094 32.363 32.500 -0.072 0.000 0.717 36 K HN 0.219 nan 8.250 nan 0.000 0.442 37 S N 1.513 117.215 115.700 0.004 0.000 2.383 37 S HA -0.082 4.388 4.470 0.000 0.000 0.227 37 S C 2.107 176.705 174.600 -0.004 0.000 1.026 37 S CA 0.745 58.949 58.200 0.007 0.000 0.981 37 S CB -0.573 62.635 63.200 0.013 0.000 0.818 37 S HN 0.152 nan 8.310 nan 0.000 0.472 38 L N 0.896 122.126 121.223 0.011 0.000 2.017 38 L HA -0.020 4.320 4.340 0.000 0.000 0.208 38 L C 2.651 179.547 176.870 0.044 0.000 1.073 38 L CA 1.363 56.198 54.840 -0.009 0.000 0.745 38 L CB -0.653 41.445 42.059 0.065 0.000 0.894 38 L HN 0.279 nan 8.230 nan 0.000 0.432 39 I N 0.016 120.683 120.570 0.161 0.000 2.226 39 I HA -0.294 3.876 4.170 0.000 0.000 0.245 39 I C 2.815 179.019 176.117 0.145 0.000 1.100 39 I CA 1.209 62.656 61.300 0.246 0.000 1.374 39 I CB -0.484 37.650 38.000 0.223 0.000 1.057 39 I HN 0.211 nan 8.210 nan 0.000 0.413 40 A N 0.907 123.757 122.820 0.050 0.000 1.940 40 A HA -0.140 4.180 4.320 0.000 0.000 0.219 40 A C 2.424 180.018 177.584 0.016 0.000 1.176 40 A CA 1.933 53.982 52.037 0.020 0.000 0.631 40 A CB -1.378 17.626 19.000 0.006 0.000 0.814 40 A HN 0.480 nan 8.150 nan 0.000 0.446 41 G N -1.380 107.398 108.800 -0.036 0.000 2.404 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 41 G C 1.497 176.354 174.900 -0.072 0.000 1.174 41 G CA 1.029 46.073 45.100 -0.094 0.000 0.780 41 G HN 0.651 nan 8.290 nan 0.000 0.537 42 H N -0.085 119.009 119.070 0.040 0.000 2.353 42 H HA -0.005 4.551 4.556 0.000 0.000 0.300 42 H C 2.749 178.104 175.328 0.046 0.000 1.090 42 H CA 1.324 57.399 56.048 0.045 0.000 1.327 42 H CB -0.162 29.636 29.762 0.061 0.000 1.383 42 H HN 0.196 nan 8.280 nan 0.000 0.508 43 M N 0.185 119.885 119.600 0.168 0.000 2.159 43 M HA -0.103 4.377 4.480 0.000 0.000 0.263 43 M C 2.274 178.612 176.300 0.064 0.000 1.063 43 M CA 1.049 56.410 55.300 0.102 0.000 1.110 43 M CB -1.171 31.464 32.600 0.059 0.000 1.374 43 M HN 0.144 nan 8.290 nan 0.000 0.411 44 T N 0.510 115.092 114.554 0.047 0.000 2.684 44 T HA -0.135 4.215 4.350 0.000 0.000 0.267 44 T C 1.785 176.504 174.700 0.033 0.000 1.036 44 T CA 1.222 63.340 62.100 0.029 0.000 1.148 44 T CB -0.084 68.792 68.868 0.015 0.000 0.863 44 T HN 0.307 nan 8.240 nan 0.000 0.436 45 E N 0.900 121.126 120.200 0.043 0.000 2.038 45 E HA -0.060 4.290 4.350 0.000 0.000 0.195 45 E C 2.313 178.943 176.600 0.050 0.000 1.000 45 E CA 0.884 57.312 56.400 0.046 0.000 0.803 45 E CB -0.498 29.241 29.700 0.066 0.000 0.750 45 E HN 0.509 nan 8.360 nan 0.000 0.448 46 I N 0.760 121.369 120.570 0.065 0.000 2.151 46 I HA -0.323 3.847 4.170 0.000 0.000 0.243 46 I C 2.653 178.795 176.117 0.042 0.000 1.080 46 I CA 1.266 62.600 61.300 0.056 0.000 1.339 46 I CB -0.323 37.718 38.000 0.069 0.000 1.039 46 I HN 0.104 nan 8.210 nan 0.000 0.409 47 M N -0.341 119.282 119.600 0.039 0.000 2.159 47 M HA -0.258 4.222 4.480 0.000 0.000 0.263 47 M C 2.309 178.624 176.300 0.024 0.000 1.063 47 M CA 1.806 57.123 55.300 0.029 0.000 1.110 47 M CB -0.420 32.195 32.600 0.024 0.000 1.374 47 M HN 0.272 nan 8.290 nan 0.000 0.411 48 Q N 0.223 120.037 119.800 0.024 0.000 2.119 48 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 48 Q C 2.027 178.039 176.000 0.020 0.000 0.972 48 Q CA 1.103 56.917 55.803 0.019 0.000 0.847 48 Q CB -0.148 28.601 28.738 0.018 0.000 0.903 48 Q HN 0.522 nan 8.270 nan 0.000 0.433 49 L N 0.216 121.454 121.223 0.024 0.000 2.275 49 L HA -0.140 4.201 4.340 0.000 0.000 0.215 49 L C 1.714 178.597 176.870 0.021 0.000 1.119 49 L CA 0.708 55.561 54.840 0.023 0.000 0.790 49 L CB -0.016 42.059 42.059 0.027 0.000 0.919 49 L HN 0.231 nan 8.230 nan 0.000 0.443 50 L N -0.744 120.492 121.223 0.022 0.000 2.592 50 L HA 0.119 4.459 4.340 0.000 0.000 0.227 50 L C 0.334 177.214 176.870 0.017 0.000 1.127 50 L CA -0.145 54.708 54.840 0.021 0.000 0.884 50 L CB -0.128 41.945 42.059 0.024 0.000 1.065 50 L HN 0.309 nan 8.230 nan 0.000 0.457 51 N N 0.260 118.969 118.700 0.015 0.000 2.776 51 N HA -0.165 4.575 4.740 0.000 0.000 0.249 51 N C -0.332 175.185 175.510 0.011 0.000 1.111 51 N CA 0.729 53.786 53.050 0.012 0.000 0.711 51 N CB -1.763 36.730 38.487 0.011 0.000 1.065 51 N HN 0.293 nan 8.380 nan 0.000 0.556 52 L N 0.465 121.695 121.223 0.012 0.000 2.349 52 L HA 0.232 4.572 4.340 0.000 0.000 0.275 52 L C 0.891 177.766 176.870 0.008 0.000 1.115 52 L CA -0.437 54.409 54.840 0.010 0.000 0.820 52 L CB 0.626 42.692 42.059 0.011 0.000 1.135 52 L HN -0.074 nan 8.230 nan 0.000 0.445 53 D N 3.001 123.404 120.400 0.005 0.000 2.453 53 D HA 0.141 4.781 4.640 0.000 0.000 0.223 53 D C 0.959 177.260 176.300 0.002 0.000 1.183 53 D CA -0.020 53.982 54.000 0.003 0.000 0.933 53 D CB 0.623 41.424 40.800 0.002 0.000 1.038 53 D HN 0.387 nan 8.370 nan 0.000 0.513 54 L N 2.485 123.709 121.223 0.003 0.000 2.642 54 L HA -0.086 4.254 4.340 0.000 0.000 0.236 54 L C 2.138 179.007 176.870 -0.001 0.000 1.169 54 L CA 0.560 55.401 54.840 0.002 0.000 0.851 54 L CB -0.253 41.809 42.059 0.004 0.000 0.968 54 L HN 0.415 nan 8.230 nan 0.000 0.453 55 A N -0.633 122.186 122.820 -0.002 0.000 1.970 55 A HA -0.141 4.179 4.320 0.000 0.000 0.216 55 A C 0.936 178.517 177.584 -0.006 0.000 1.170 55 A CA 0.296 52.330 52.037 -0.004 0.000 0.645 55 A CB -0.341 18.657 19.000 -0.003 0.000 0.816 55 A HN 0.381 nan 8.150 nan 0.000 0.447 56 D N 0.428 120.826 120.400 -0.005 0.000 2.458 56 D HA 0.088 4.728 4.640 0.000 0.000 0.243 56 D C 0.915 177.210 176.300 -0.008 0.000 1.146 56 D CA 0.524 54.520 54.000 -0.006 0.000 0.877 56 D CB 0.672 41.469 40.800 -0.004 0.000 1.176 56 D HN 0.367 nan 8.370 nan 0.000 0.461 57 D N 1.576 121.970 120.400 -0.010 0.000 2.190 57 D HA -0.223 4.417 4.640 0.000 0.000 0.200 57 D C 1.593 177.885 176.300 -0.014 0.000 0.992 57 D CA 1.150 55.142 54.000 -0.013 0.000 0.854 57 D CB -0.523 40.268 40.800 -0.014 0.000 0.936 57 D HN 0.260 nan 8.370 nan 0.000 0.462 58 S N -1.066 114.627 115.700 -0.011 0.000 2.428 58 S HA 0.072 4.542 4.470 0.000 0.000 0.230 58 S C 1.865 176.458 174.600 -0.011 0.000 1.014 58 S CA 0.254 58.447 58.200 -0.012 0.000 0.957 58 S CB -0.163 63.031 63.200 -0.010 0.000 0.784 58 S HN 0.303 nan 8.310 nan 0.000 0.499 59 L N 0.280 121.498 121.223 -0.008 0.000 2.408 59 L HA 0.230 4.570 4.340 0.000 0.000 0.215 59 L C 2.401 179.268 176.870 -0.004 0.000 1.081 59 L CA 0.360 55.197 54.840 -0.006 0.000 0.840 59 L CB -0.384 41.674 42.059 -0.002 0.000 1.002 59 L HN 0.377 nan 8.230 nan 0.000 0.468 60 M N 0.233 119.829 119.600 -0.007 0.000 2.103 60 M HA -0.281 4.199 4.480 0.000 0.000 0.255 60 M C 1.446 177.742 176.300 -0.006 0.000 1.074 60 M CA 1.931 57.226 55.300 -0.008 0.000 1.090 60 M CB 0.046 32.638 32.600 -0.015 0.000 1.325 60 M HN 0.128 nan 8.290 nan 0.000 0.403 61 E N -0.707 119.487 120.200 -0.010 0.000 2.465 61 E HA 0.038 4.388 4.350 0.000 0.000 0.191 61 E C 1.613 178.230 176.600 0.027 0.000 1.053 61 E CA 0.454 56.854 56.400 -0.000 0.000 0.869 61 E CB -0.136 29.546 29.700 -0.029 0.000 0.977 61 E HN 0.546 nan 8.360 nan 0.000 0.483 62 T N 1.394 115.954 114.554 0.010 0.000 2.674 62 T HA -0.108 4.242 4.350 0.000 0.000 0.265 62 T C -0.802 173.896 174.700 -0.004 0.000 1.039 62 T CA 1.192 63.291 62.100 -0.003 0.000 1.150 62 T CB -1.038 67.823 68.868 -0.011 0.000 0.864 62 T HN 0.153 nan 8.240 nan 0.000 0.427 63 P HA -0.168 nan 4.420 nan 0.000 0.216 63 P C 1.439 178.744 177.300 0.009 0.000 1.153 63 P CA 1.108 64.213 63.100 0.008 0.000 0.858 63 P CB -0.121 31.596 31.700 0.028 0.000 0.789 64 H N -0.319 118.726 119.070 -0.043 0.000 2.395 64 H HA 0.024 4.580 4.556 0.000 0.000 0.299 64 H C 1.973 177.262 175.328 -0.065 0.000 1.070 64 H CA 1.353 57.376 56.048 -0.042 0.000 1.356 64 H CB 0.072 29.815 29.762 -0.031 0.000 1.401 64 H HN 0.006 nan 8.280 nan 0.000 0.524 65 R N -0.100 120.433 120.500 0.055 0.000 2.066 65 R HA -0.047 4.293 4.340 0.000 0.000 0.232 65 R C 2.717 178.921 176.300 -0.160 0.000 1.131 65 R CA 1.383 57.469 56.100 -0.023 0.000 0.955 65 R CB -0.011 30.280 30.300 -0.014 0.000 0.851 65 R HN 0.315 nan 8.270 nan 0.000 0.432 66 I N 0.508 120.953 120.570 -0.208 0.000 2.226 66 I HA -0.253 3.917 4.170 0.000 0.000 0.245 66 I C 2.613 178.431 176.117 -0.499 0.000 1.100 66 I CA 1.158 62.210 61.300 -0.413 0.000 1.374 66 I CB -0.475 37.286 38.000 -0.397 0.000 1.057 66 I HN 0.200 nan 8.210 nan 0.000 0.413 67 A N 0.966 123.611 122.820 -0.293 0.000 1.883 67 A HA -0.288 4.032 4.320 0.000 0.000 0.217 67 A C 2.422 179.905 177.584 -0.168 0.000 1.186 67 A CA 2.117 54.045 52.037 -0.181 0.000 0.624 67 A CB -0.611 18.293 19.000 -0.161 0.000 0.822 67 A HN 0.370 nan 8.150 nan 0.000 0.444 68 K N -0.981 119.273 120.400 -0.244 0.000 2.097 68 K HA -0.138 4.182 4.320 0.000 0.000 0.206 68 K C 2.136 178.660 176.600 -0.126 0.000 1.049 68 K CA 1.630 57.808 56.287 -0.182 0.000 0.933 68 K CB -0.242 32.151 32.500 -0.179 0.000 0.717 68 K HN 0.561 nan 8.250 nan 0.000 0.442 69 M N -0.127 119.365 119.600 -0.179 0.000 2.067 69 M HA -0.202 4.278 4.480 0.000 0.000 0.260 69 M C 1.644 177.861 176.300 -0.138 0.000 1.069 69 M CA 1.574 56.761 55.300 -0.188 0.000 1.117 69 M CB -0.163 32.281 32.600 -0.261 0.000 1.334 69 M HN 0.113 nan 8.290 nan 0.000 0.407 70 Y N 0.043 120.223 120.300 -0.199 0.000 2.089 70 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 70 Y C 2.545 178.446 175.900 0.002 0.000 1.139 70 Y CA 1.392 59.393 58.100 -0.164 0.000 1.123 70 Y CB -1.500 37.022 38.460 0.104 0.000 0.980 70 Y HN 0.069 nan 8.280 nan 0.000 0.493 71 V N 0.240 120.273 119.914 0.198 0.000 2.244 71 V HA -0.225 3.895 4.120 0.000 0.000 0.244 71 V C 1.836 177.964 176.094 0.058 0.000 1.042 71 V CA 2.260 64.636 62.300 0.127 0.000 1.006 71 V CB -0.524 31.349 31.823 0.085 0.000 0.641 71 V HN 0.284 nan 8.190 nan 0.000 0.446 72 D N -1.145 119.260 120.400 0.008 0.000 2.323 72 D HA 0.005 4.645 4.640 0.000 0.000 0.209 72 D C 1.765 178.043 176.300 -0.036 0.000 0.973 72 D CA 0.621 54.614 54.000 -0.012 0.000 0.874 72 D CB 0.486 41.272 40.800 -0.024 0.000 0.930 72 D HN 0.609 nan 8.370 nan 0.000 0.521 73 E N 0.212 120.370 120.200 -0.071 0.000 2.694 73 E HA 0.148 4.498 4.350 0.000 0.000 0.224 73 E C 2.106 178.616 176.600 -0.151 0.000 1.068 73 E CA -0.278 56.060 56.400 -0.104 0.000 1.043 73 E CB 0.023 29.652 29.700 -0.119 0.000 2.367 73 E HN 0.055 nan 8.360 nan 0.000 0.565 74 I N -0.490 119.918 120.570 -0.270 0.000 2.657 74 I HA -0.114 4.056 4.170 0.000 0.000 0.261 74 I C 0.666 176.594 176.117 -0.314 0.000 1.212 74 I CA 1.354 62.429 61.300 -0.376 0.000 1.453 74 I CB -0.053 37.610 38.000 -0.561 0.000 1.092 74 I HN 0.001 nan 8.210 nan 0.000 0.452 75 F N 1.434 121.317 119.950 -0.111 0.000 2.698 75 F HA 0.271 4.798 4.527 0.000 0.000 0.304 75 F C 2.301 178.000 175.800 -0.169 0.000 1.108 75 F CA -0.519 57.382 58.000 -0.166 0.000 1.263 75 F CB -0.663 38.239 39.000 -0.164 0.000 1.013 75 F HN 0.122 nan 8.300 nan 0.000 0.532 76 S N -0.662 115.032 115.700 -0.010 0.000 2.440 76 S HA -0.128 4.342 4.470 0.000 0.000 0.238 76 S C 2.300 176.799 174.600 -0.168 0.000 1.010 76 S CA 1.231 59.400 58.200 -0.051 0.000 0.972 76 S CB -0.871 62.304 63.200 -0.042 0.000 0.774 76 S HN 0.381 nan 8.310 nan 0.000 0.501 77 G N 1.305 109.883 108.800 -0.370 0.000 2.598 77 G HA2 0.114 4.074 3.960 0.000 0.000 0.215 77 G HA3 0.114 4.074 3.960 0.000 0.000 0.215 77 G C 1.239 175.574 174.900 -0.941 0.000 1.131 77 G CA 0.288 44.777 45.100 -1.019 0.000 0.785 77 G HN 0.537 nan 8.290 nan 0.000 0.539 78 L N -0.047 120.930 121.223 -0.411 0.000 2.362 78 L HA 0.079 4.419 4.340 0.000 0.000 0.219 78 L C 0.588 177.373 176.870 -0.142 0.000 1.134 78 L CA 0.358 55.045 54.840 -0.255 0.000 0.807 78 L CB 0.027 42.001 42.059 -0.141 0.000 0.927 78 L HN 0.083 nan 8.230 nan 0.000 0.447 79 D N -1.307 119.036 120.400 -0.095 0.000 2.427 79 D HA 0.065 4.705 4.640 0.000 0.000 0.226 79 D C 0.492 176.880 176.300 0.147 0.000 1.076 79 D CA -0.552 53.477 54.000 0.048 0.000 0.849 79 D CB 0.798 41.630 40.800 0.055 0.000 1.052 79 D HN -0.021 nan 8.370 nan 0.000 0.515 80 Y N 2.241 122.646 120.300 0.175 0.000 2.736 80 Y HA -0.082 4.468 4.550 0.000 0.000 0.298 80 Y C 2.206 178.162 175.900 0.093 0.000 1.156 80 Y CA 0.907 59.106 58.100 0.166 0.000 1.384 80 Y CB -0.152 38.293 38.460 -0.025 0.000 0.976 80 Y HN 0.585 nan 8.280 nan 0.000 0.556 81 A N -0.136 122.796 122.820 0.186 0.000 2.066 81 A HA -0.116 4.204 4.320 0.000 0.000 0.218 81 A C 1.799 179.445 177.584 0.104 0.000 1.157 81 A CA 1.206 53.315 52.037 0.121 0.000 0.670 81 A CB -0.236 18.818 19.000 0.090 0.000 0.804 81 A HN 0.352 nan 8.150 nan 0.000 0.453 82 N N -1.043 117.740 118.700 0.138 0.000 2.322 82 N HA 0.099 4.839 4.740 0.000 0.000 0.194 82 N C -0.223 175.300 175.510 0.022 0.000 1.126 82 N CA -0.159 52.965 53.050 0.122 0.000 0.845 82 N CB -0.167 38.425 38.487 0.176 0.000 0.976 82 N HN 0.465 nan 8.380 nan 0.000 0.475 83 F N 4.302 124.044 119.950 -0.347 0.000 2.572 83 F HA 0.125 4.652 4.527 0.000 0.000 0.370 83 F C -1.563 173.994 175.800 -0.405 0.000 1.103 83 F CA -1.778 55.716 58.000 -0.844 0.000 1.286 83 F CB 0.407 39.003 39.000 -0.674 0.000 1.105 83 F HN 0.009 nan 8.300 nan 0.000 0.583 84 P HA 0.021 nan 4.420 nan 0.000 0.269 84 P C -1.467 175.679 177.300 -0.257 0.000 1.209 84 P CA -0.244 62.570 63.100 -0.476 0.000 0.776 84 P CB 0.529 31.918 31.700 -0.518 0.000 0.876 85 K N 2.565 122.897 120.400 -0.114 0.000 2.378 85 K HA 0.255 4.575 4.320 0.000 0.000 0.288 85 K C 0.266 176.842 176.600 -0.040 0.000 1.057 85 K CA -0.397 55.872 56.287 -0.030 0.000 0.971 85 K CB 0.204 32.692 32.500 -0.020 0.000 0.975 85 K HN 0.361 nan 8.250 nan 0.000 0.475 86 I N 3.251 123.825 120.570 0.007 0.000 2.396 86 I HA 0.119 4.289 4.170 0.000 0.000 0.292 86 I C 0.827 176.948 176.117 0.007 0.000 0.999 86 I CA -0.234 61.068 61.300 0.003 0.000 1.310 86 I CB 0.946 38.980 38.000 0.055 0.000 1.404 86 I HN 0.651 nan 8.210 nan 0.000 0.496 87 T N 5.299 119.852 114.554 -0.002 0.000 2.876 87 T HA 0.864 5.214 4.350 0.000 0.000 0.289 87 T C -0.649 174.056 174.700 0.008 0.000 1.014 87 T CA -0.746 61.357 62.100 0.005 0.000 0.986 87 T CB 2.016 70.886 68.868 0.004 0.000 1.021 87 T HN 0.366 nan 8.240 nan 0.000 0.458 88 L N 2.445 123.677 121.223 0.016 0.000 2.415 88 L HA 0.774 5.114 4.340 0.000 0.000 0.256 88 L C -0.755 176.132 176.870 0.029 0.000 1.010 88 L CA -1.405 53.449 54.840 0.023 0.000 0.826 88 L CB 2.343 44.415 42.059 0.021 0.000 1.405 88 L HN 0.868 nan 8.230 nan 0.000 0.410 89 I N -2.565 118.029 120.570 0.039 0.000 2.828 89 I HA 0.529 4.699 4.170 0.000 0.000 0.302 89 I C -0.522 175.621 176.117 0.042 0.000 1.101 89 I CA -0.792 60.529 61.300 0.036 0.000 1.031 89 I CB 2.126 40.147 38.000 0.035 0.000 1.231 89 I HN 0.610 nan 8.210 nan 0.000 0.427 90 E N 2.865 123.086 120.200 0.035 0.000 2.414 90 E HA -0.075 4.275 4.350 0.000 0.000 0.263 90 E C -0.132 176.491 176.600 0.039 0.000 1.000 90 E CA -0.082 56.339 56.400 0.035 0.000 0.914 90 E CB 0.546 30.261 29.700 0.026 0.000 0.948 90 E HN 0.623 nan 8.360 nan 0.000 0.444 91 N N 4.036 122.762 118.700 0.044 0.000 3.193 91 N HA -0.016 4.724 4.740 0.000 0.000 0.312 91 N C 0.058 175.586 175.510 0.030 0.000 1.261 91 N CA 0.264 53.341 53.050 0.044 0.000 1.208 91 N CB 0.080 38.599 38.487 0.052 0.000 1.471 91 N HN 0.402 nan 8.380 nan 0.000 0.548 92 K N 0.243 120.658 120.400 0.026 0.000 2.283 92 K HA -0.061 4.259 4.320 0.000 0.000 0.202 92 K C 1.247 177.857 176.600 0.016 0.000 1.048 92 K CA 1.079 57.378 56.287 0.019 0.000 0.948 92 K CB 0.086 32.596 32.500 0.018 0.000 0.742 92 K HN 0.328 nan 8.250 nan 0.000 0.458 93 M N 0.906 120.517 119.600 0.018 0.000 2.460 93 M HA -0.042 4.438 4.480 0.000 0.000 0.263 93 M C 0.032 176.337 176.300 0.009 0.000 1.071 93 M CA 1.107 56.414 55.300 0.013 0.000 1.096 93 M CB -0.413 32.195 32.600 0.014 0.000 1.408 93 M HN -0.043 nan 8.290 nan 0.000 0.463 94 K N -0.292 120.115 120.400 0.012 0.000 3.096 94 K HA -0.129 4.191 4.320 0.000 0.000 0.266 94 K C -0.930 175.671 176.600 0.001 0.000 1.043 94 K CA -0.058 56.234 56.287 0.008 0.000 0.758 94 K CB -2.450 30.053 32.500 0.006 0.000 1.260 94 K HN 0.209 nan 8.250 nan 0.000 0.481 95 V N 2.391 122.304 119.914 -0.001 0.000 2.479 95 V HA -0.008 4.112 4.120 0.000 0.000 0.281 95 V C 1.065 177.145 176.094 -0.023 0.000 1.031 95 V CA 0.713 63.004 62.300 -0.016 0.000 1.038 95 V CB 0.837 32.643 31.823 -0.027 0.000 0.981 95 V HN 0.389 nan 8.190 nan 0.000 0.478 96 D N 2.764 123.148 120.400 -0.026 0.000 2.720 96 D HA 0.205 4.845 4.640 0.000 0.000 0.285 96 D C 0.031 176.306 176.300 -0.042 0.000 1.359 96 D CA -0.321 53.661 54.000 -0.029 0.000 0.818 96 D CB 0.635 41.423 40.800 -0.020 0.000 1.108 96 D HN 0.405 nan 8.370 nan 0.000 0.474 97 E N 0.990 121.160 120.200 -0.050 0.000 2.317 97 E HA 0.293 4.643 4.350 0.000 0.000 0.270 97 E C 0.445 177.009 176.600 -0.061 0.000 0.885 97 E CA -0.771 55.602 56.400 -0.046 0.000 0.760 97 E CB 2.541 32.223 29.700 -0.029 0.000 1.227 97 E HN 0.308 nan 8.360 nan 0.000 0.434 98 M N -0.095 119.493 119.600 -0.021 0.000 2.252 98 M HA 0.279 4.759 4.480 0.000 0.000 0.333 98 M C -0.533 175.740 176.300 -0.045 0.000 1.111 98 M CA -0.095 55.212 55.300 0.013 0.000 1.140 98 M CB 0.225 32.972 32.600 0.245 0.000 1.538 98 M HN -0.012 nan 8.290 nan 0.000 0.448 99 V N 2.745 122.568 119.914 -0.152 0.000 2.448 99 V HA 0.476 4.596 4.120 0.000 0.000 0.295 99 V C -0.233 175.868 176.094 0.011 0.000 1.025 99 V CA -0.459 61.768 62.300 -0.122 0.000 0.859 99 V CB 1.837 33.495 31.823 -0.275 0.000 0.988 99 V HN 1.041 nan 8.190 nan 0.000 0.431 100 T N 4.163 118.756 114.554 0.063 0.000 2.824 100 T HA 0.589 4.939 4.350 0.000 0.000 0.282 100 T C -0.540 174.206 174.700 0.078 0.000 0.993 100 T CA -0.470 61.691 62.100 0.101 0.000 0.967 100 T CB 1.822 70.741 68.868 0.084 0.000 0.960 100 T HN 0.301 nan 8.240 nan 0.000 0.441 101 V N 4.884 124.852 119.914 0.090 0.000 2.350 101 V HA 0.485 4.605 4.120 0.000 0.000 0.285 101 V C 0.301 176.420 176.094 0.042 0.000 1.014 101 V CA -0.923 61.416 62.300 0.064 0.000 0.831 101 V CB 0.877 32.745 31.823 0.075 0.000 1.000 101 V HN 0.827 nan 8.190 nan 0.000 0.433 102 R N 2.522 123.030 120.500 0.013 0.000 2.758 102 R HA 0.611 4.951 4.340 0.000 0.000 0.265 102 R C -0.610 175.686 176.300 -0.007 0.000 1.016 102 R CA -0.727 55.364 56.100 -0.015 0.000 1.040 102 R CB 0.937 31.203 30.300 -0.057 0.000 1.152 102 R HN 0.539 nan 8.270 nan 0.000 0.503 103 D N 0.618 121.007 120.400 -0.019 0.000 2.708 103 D HA -0.160 4.480 4.640 0.000 0.000 0.236 103 D C -0.423 175.876 176.300 -0.001 0.000 1.146 103 D CA 0.957 54.949 54.000 -0.014 0.000 0.662 103 D CB -0.953 39.840 40.800 -0.012 0.000 1.059 103 D HN 0.513 nan 8.370 nan 0.000 0.428 104 I N 0.937 121.510 120.570 0.006 0.000 2.533 104 I HA -0.035 4.135 4.170 0.000 0.000 0.284 104 I C 1.322 177.443 176.117 0.008 0.000 1.109 104 I CA 0.281 61.588 61.300 0.011 0.000 1.412 104 I CB 0.713 38.725 38.000 0.021 0.000 1.396 104 I HN -0.189 nan 8.210 nan 0.000 0.543 105 T N 7.942 122.499 114.554 0.006 0.000 2.867 105 T HA 0.225 4.575 4.350 0.000 0.000 0.297 105 T C -0.267 174.436 174.700 0.004 0.000 0.989 105 T CA 0.170 62.271 62.100 0.003 0.000 1.159 105 T CB 0.178 69.046 68.868 0.001 0.000 0.928 105 T HN 0.333 nan 8.240 nan 0.000 0.538 106 L N 4.704 125.929 121.223 0.003 0.000 2.406 106 L HA 0.581 4.921 4.340 0.000 0.000 0.272 106 L C -0.339 176.529 176.870 -0.005 0.000 0.980 106 L CA -0.515 54.327 54.840 0.003 0.000 0.831 106 L CB 1.660 43.724 42.059 0.009 0.000 1.253 106 L HN 0.729 nan 8.230 nan 0.000 0.406 107 T N 0.628 115.175 114.554 -0.011 0.000 2.815 107 T HA 0.641 4.991 4.350 0.000 0.000 0.289 107 T C -0.462 174.222 174.700 -0.028 0.000 1.000 107 T CA -0.551 61.537 62.100 -0.021 0.000 0.958 107 T CB 1.635 70.486 68.868 -0.030 0.000 0.944 107 T HN 0.494 nan 8.240 nan 0.000 0.442 108 S N 1.879 117.562 115.700 -0.028 0.000 2.851 108 S HA 0.883 5.353 4.470 0.000 0.000 0.317 108 S C -1.031 173.560 174.600 -0.015 0.000 1.144 108 S CA -0.588 57.599 58.200 -0.021 0.000 0.862 108 S CB 1.765 64.955 63.200 -0.016 0.000 1.259 108 S HN 0.861 nan 8.310 nan 0.000 0.564 109 T N 1.352 115.915 114.554 0.014 0.000 2.916 109 T HA 0.443 4.793 4.350 0.000 0.000 0.298 109 T C -0.345 174.392 174.700 0.061 0.000 1.031 109 T CA -0.570 61.554 62.100 0.040 0.000 0.993 109 T CB 0.402 69.307 68.868 0.061 0.000 1.045 109 T HN 0.953 nan 8.240 nan 0.000 0.454 110 C N 2.349 121.723 119.300 0.123 0.000 2.601 110 C HA 0.457 4.917 4.460 0.000 0.000 0.409 110 C C 1.785 176.912 174.990 0.230 0.000 1.293 110 C CA -0.612 58.518 59.018 0.187 0.000 2.101 110 C CB -0.285 27.626 27.740 0.285 0.000 2.639 110 C HN 1.080 nan 8.230 nan 0.000 0.592 111 E N 1.988 122.306 120.200 0.197 0.000 2.427 111 E HA -0.096 4.254 4.350 0.000 0.000 0.196 111 E C 1.661 178.411 176.600 0.251 0.000 1.028 111 E CA 1.158 57.724 56.400 0.276 0.000 0.864 111 E CB -0.111 29.674 29.700 0.142 0.000 0.813 111 E HN 0.858 nan 8.360 nan 0.000 0.514 112 S N 0.347 116.155 115.700 0.181 0.000 2.414 112 S HA -0.110 4.360 4.470 0.000 0.000 0.227 112 S C 1.191 175.701 174.600 -0.150 0.000 1.022 112 S CA 1.025 59.238 58.200 0.021 0.000 0.958 112 S CB -0.281 62.965 63.200 0.078 0.000 0.797 112 S HN 0.448 nan 8.310 nan 0.000 0.493 113 H N -1.522 117.657 119.070 0.182 0.000 3.398 113 H HA 0.413 4.969 4.556 0.000 0.000 0.260 113 H C -0.693 174.823 175.328 0.314 0.000 1.189 113 H CA -0.354 55.795 56.048 0.169 0.000 1.145 113 H CB 0.428 30.277 29.762 0.145 0.000 1.599 113 H HN 0.181 nan 8.280 nan 0.000 0.615 114 F N 0.446 120.502 119.950 0.177 0.000 3.091 114 F HA -0.203 4.324 4.527 0.000 0.000 0.288 114 F C -0.518 175.399 175.800 0.194 0.000 0.907 114 F CA -0.036 58.074 58.000 0.182 0.000 1.028 114 F CB -2.016 37.075 39.000 0.152 0.000 1.022 114 F HN -0.085 nan 8.300 nan 0.000 0.665 115 V N -0.574 119.527 119.914 0.312 0.000 2.769 115 V HA 0.442 4.562 4.120 0.000 0.000 0.312 115 V C 0.836 177.023 176.094 0.154 0.000 1.058 115 V CA -0.970 61.457 62.300 0.211 0.000 0.952 115 V CB 2.092 34.042 31.823 0.212 0.000 1.019 115 V HN 0.191 nan 8.190 nan 0.000 0.445 116 T N 4.715 119.334 114.554 0.108 0.000 2.923 116 T HA 0.199 4.550 4.350 0.000 0.000 0.304 116 T C -0.175 174.619 174.700 0.156 0.000 1.044 116 T CA 0.840 62.993 62.100 0.088 0.000 1.141 116 T CB -0.233 68.629 68.868 -0.011 0.000 1.023 116 T HN 0.369 nan 8.240 nan 0.000 0.533 117 I N 2.866 123.460 120.570 0.040 0.000 2.418 117 I HA 0.281 4.451 4.170 0.000 0.000 0.287 117 I C -0.500 175.610 176.117 -0.013 0.000 1.008 117 I CA -0.794 60.450 61.300 -0.093 0.000 1.104 117 I CB 1.883 39.733 38.000 -0.250 0.000 1.264 117 I HN 0.535 nan 8.210 nan 0.000 0.438 118 D N 5.230 125.649 120.400 0.032 0.000 2.381 118 D HA 0.715 5.355 4.640 0.000 0.000 0.235 118 D C -0.309 175.994 176.300 0.004 0.000 1.068 118 D CA -0.073 53.962 54.000 0.059 0.000 0.832 118 D CB 1.683 42.594 40.800 0.185 0.000 1.101 118 D HN 0.698 nan 8.370 nan 0.000 0.515 119 G N 2.185 110.983 108.800 -0.003 0.000 2.721 119 G HA2 0.605 4.566 3.960 0.000 0.000 0.296 119 G HA3 0.605 4.566 3.960 0.000 0.000 0.296 119 G C -1.353 173.545 174.900 -0.002 0.000 1.383 119 G CA -0.826 44.270 45.100 -0.007 0.000 0.788 119 G HN 0.358 nan 8.290 nan 0.000 0.500 120 K N -0.608 119.790 120.400 -0.004 0.000 2.468 120 K HA 0.687 5.007 4.320 0.000 0.000 0.252 120 K C -0.753 175.848 176.600 0.002 0.000 0.932 120 K CA -0.610 55.675 56.287 -0.005 0.000 0.794 120 K CB 2.613 35.102 32.500 -0.019 0.000 1.241 120 K HN 0.764 nan 8.250 nan 0.000 0.428 121 A N 1.391 124.218 122.820 0.011 0.000 2.337 121 A HA 0.772 5.092 4.320 0.000 0.000 0.331 121 A C -0.812 176.788 177.584 0.026 0.000 1.137 121 A CA -0.535 51.517 52.037 0.025 0.000 0.807 121 A CB 1.437 20.458 19.000 0.035 0.000 1.250 121 A HN 0.533 nan 8.150 nan 0.000 0.468 122 T N 1.044 115.629 114.554 0.052 0.000 2.881 122 T HA 0.555 4.905 4.350 0.000 0.000 0.291 122 T C -1.037 173.768 174.700 0.175 0.000 0.990 122 T CA -0.291 61.848 62.100 0.065 0.000 0.976 122 T CB 1.221 70.072 68.868 -0.029 0.000 0.970 122 T HN 0.523 nan 8.240 nan 0.000 0.438 123 V N 2.324 122.329 119.914 0.151 0.000 2.588 123 V HA 0.920 5.040 4.120 0.000 0.000 0.304 123 V C -0.332 175.855 176.094 0.154 0.000 1.042 123 V CA -0.719 61.651 62.300 0.116 0.000 0.877 123 V CB 1.738 33.595 31.823 0.056 0.000 0.996 123 V HN 1.106 nan 8.190 nan 0.000 0.425 124 A N 4.448 127.289 122.820 0.035 0.000 2.454 124 A HA 1.034 5.354 4.320 0.000 0.000 0.302 124 A C -1.504 176.048 177.584 -0.054 0.000 1.079 124 A CA -0.586 51.484 52.037 0.055 0.000 0.731 124 A CB 2.014 21.129 19.000 0.191 0.000 1.299 124 A HN 1.545 nan 8.150 nan 0.000 0.413 125 Y N -0.915 119.402 120.300 0.027 0.000 2.592 125 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 125 Y C -1.678 174.362 175.900 0.233 0.000 1.136 125 Y CA -1.410 56.762 58.100 0.120 0.000 1.042 125 Y CB 0.787 39.267 38.460 0.032 0.000 1.325 125 Y HN 0.525 nan 8.280 nan 0.000 0.457 126 I N 4.489 125.177 120.570 0.197 0.000 2.307 126 I HA 0.379 4.549 4.170 0.000 0.000 0.289 126 I C -2.432 173.708 176.117 0.039 0.000 1.021 126 I CA -2.101 59.202 61.300 0.005 0.000 1.224 126 I CB 1.444 39.465 38.000 0.034 0.000 1.376 126 I HN 0.405 nan 8.210 nan 0.000 0.470 127 P HA 0.049 nan 4.420 nan 0.000 0.264 127 P C -0.087 177.275 177.300 0.103 0.000 1.193 127 P CA 0.119 63.283 63.100 0.106 0.000 0.763 127 P CB 1.130 32.837 31.700 0.012 0.000 0.810 128 K N 2.378 122.861 120.400 0.138 0.000 3.038 128 K HA 0.074 4.394 4.320 0.000 0.000 0.232 128 K C 0.651 177.293 176.600 0.069 0.000 1.124 128 K CA 0.142 56.480 56.287 0.085 0.000 1.232 128 K CB 0.048 32.598 32.500 0.083 0.000 1.767 128 K HN 0.237 nan 8.250 nan 0.000 0.463 129 D N 0.398 120.838 120.400 0.067 0.000 2.366 129 D HA 0.036 4.676 4.640 0.000 0.000 0.205 129 D C 0.004 176.340 176.300 0.060 0.000 1.022 129 D CA 0.330 54.361 54.000 0.052 0.000 0.868 129 D CB 0.857 41.681 40.800 0.039 0.000 0.953 129 D HN 0.242 nan 8.370 nan 0.000 0.514 130 S N -0.579 115.171 115.700 0.084 0.000 2.595 130 S HA 0.604 5.074 4.470 0.000 0.000 0.281 130 S C -0.717 173.971 174.600 0.146 0.000 1.117 130 S CA -0.827 57.425 58.200 0.087 0.000 0.873 130 S CB 2.694 65.928 63.200 0.058 0.000 1.108 130 S HN -0.186 nan 8.310 nan 0.000 0.477 131 V N 2.646 122.641 119.914 0.134 0.000 2.384 131 V HA 0.454 4.574 4.120 0.000 0.000 0.287 131 V C 0.052 176.225 176.094 0.132 0.000 1.020 131 V CA -0.734 61.685 62.300 0.199 0.000 0.850 131 V CB 1.202 33.109 31.823 0.140 0.000 0.987 131 V HN 0.950 nan 8.190 nan 0.000 0.436 132 I N 3.403 124.043 120.570 0.116 0.000 2.662 132 I HA 0.546 4.716 4.170 0.000 0.000 0.291 132 I C 1.137 177.284 176.117 0.049 0.000 1.046 132 I CA 0.035 61.344 61.300 0.016 0.000 1.361 132 I CB 1.122 39.048 38.000 -0.123 0.000 1.429 132 I HN 0.733 nan 8.210 nan 0.000 0.558 133 G N 5.889 114.702 108.800 0.021 0.000 2.398 133 G HA2 0.180 4.140 3.960 0.000 0.000 0.246 133 G HA3 0.180 4.140 3.960 0.000 0.000 0.246 133 G C 0.741 175.657 174.900 0.027 0.000 1.289 133 G CA -0.426 44.689 45.100 0.025 0.000 0.869 133 G HN 0.795 nan 8.290 nan 0.000 0.543 134 L N 2.338 123.587 121.223 0.043 0.000 2.013 134 L HA -0.217 4.123 4.340 0.000 0.000 0.212 134 L C 3.226 180.110 176.870 0.023 0.000 1.073 134 L CA 1.964 56.832 54.840 0.047 0.000 0.753 134 L CB -0.494 41.595 42.059 0.050 0.000 0.890 134 L HN 0.719 nan 8.230 nan 0.000 0.432 135 S N -0.710 114.995 115.700 0.008 0.000 2.419 135 S HA -0.154 4.316 4.470 0.000 0.000 0.233 135 S C 1.920 176.505 174.600 -0.025 0.000 1.016 135 S CA 0.678 58.875 58.200 -0.006 0.000 0.974 135 S CB -0.259 62.934 63.200 -0.012 0.000 0.786 135 S HN 0.293 nan 8.310 nan 0.000 0.492 136 K N 1.715 122.095 120.400 -0.033 0.000 2.103 136 K HA 0.105 4.425 4.320 0.000 0.000 0.207 136 K C 2.014 178.577 176.600 -0.062 0.000 1.048 136 K CA 1.149 57.397 56.287 -0.066 0.000 0.930 136 K CB -0.893 31.568 32.500 -0.064 0.000 0.716 136 K HN 0.509 nan 8.250 nan 0.000 0.444 137 I N 1.737 122.288 120.570 -0.031 0.000 2.226 137 I HA -0.295 3.875 4.170 0.000 0.000 0.245 137 I C 2.031 178.148 176.117 0.000 0.000 1.100 137 I CA 1.110 62.401 61.300 -0.015 0.000 1.374 137 I CB -0.355 37.653 38.000 0.012 0.000 1.057 137 I HN 0.252 nan 8.210 nan 0.000 0.413 138 N N 0.944 119.643 118.700 -0.001 0.000 2.084 138 N HA -0.166 4.574 4.740 0.000 0.000 0.190 138 N C 1.949 177.454 175.510 -0.008 0.000 1.030 138 N CA 1.251 54.303 53.050 0.002 0.000 0.849 138 N CB -0.221 38.266 38.487 -0.001 0.000 1.012 138 N HN 0.418 nan 8.380 nan 0.000 0.423 139 R N 0.873 121.349 120.500 -0.040 0.000 2.081 139 R HA -0.008 4.332 4.340 0.000 0.000 0.235 139 R C 2.347 178.601 176.300 -0.076 0.000 1.131 139 R CA 0.861 56.918 56.100 -0.072 0.000 0.960 139 R CB -0.419 29.808 30.300 -0.122 0.000 0.856 139 R HN 0.261 nan 8.270 nan 0.000 0.436 140 I N 0.485 121.007 120.570 -0.079 0.000 2.179 140 I HA -0.256 3.914 4.170 0.000 0.000 0.242 140 I C 2.351 178.599 176.117 0.219 0.000 1.088 140 I CA 1.133 62.433 61.300 0.001 0.000 1.357 140 I CB -0.268 37.756 38.000 0.040 0.000 1.051 140 I HN -0.043 nan 8.210 nan 0.000 0.409 141 V N 0.290 120.292 119.914 0.146 0.000 2.287 141 V HA -0.292 3.828 4.120 0.000 0.000 0.248 141 V C 2.500 178.679 176.094 0.142 0.000 1.053 141 V CA 1.720 64.115 62.300 0.158 0.000 1.027 141 V CB -0.645 31.225 31.823 0.079 0.000 0.646 141 V HN 0.459 nan 8.190 nan 0.000 0.447 142 Q N -1.262 118.582 119.800 0.074 0.000 2.167 142 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 142 Q C 2.085 178.090 176.000 0.008 0.000 0.970 142 Q CA 1.579 57.401 55.803 0.031 0.000 0.855 142 Q CB -0.424 28.315 28.738 0.002 0.000 0.911 142 Q HN 0.687 nan 8.270 nan 0.000 0.438 143 F N 0.628 120.478 119.950 -0.167 0.000 2.046 143 F HA -0.237 4.290 4.527 0.000 0.000 0.297 143 F C 1.737 177.334 175.800 -0.338 0.000 1.123 143 F CA 1.435 59.232 58.000 -0.339 0.000 1.199 143 F CB -0.509 38.134 39.000 -0.595 0.000 0.972 143 F HN -0.044 nan 8.300 nan 0.000 0.474 144 F N 0.307 120.214 119.950 -0.073 0.000 2.365 144 F HA 0.030 4.557 4.527 0.000 0.000 0.300 144 F C 2.438 178.152 175.800 -0.143 0.000 1.090 144 F CA 0.851 58.755 58.000 -0.159 0.000 1.408 144 F CB -1.230 37.790 39.000 0.033 0.000 1.060 144 F HN 0.102 nan 8.300 nan 0.000 0.534 145 A N -0.947 121.903 122.820 0.051 0.000 1.930 145 A HA -0.069 4.251 4.320 0.000 0.000 0.215 145 A C 1.490 179.052 177.584 -0.036 0.000 1.176 145 A CA 0.595 52.643 52.037 0.018 0.000 0.632 145 A CB -0.383 18.630 19.000 0.022 0.000 0.819 145 A HN 0.116 nan 8.150 nan 0.000 0.445 146 Q N 1.209 120.950 119.800 -0.099 0.000 3.107 146 Q HA 0.250 4.590 4.340 0.000 0.000 0.268 146 Q C -0.632 175.332 176.000 -0.061 0.000 1.382 146 Q CA 0.586 56.335 55.803 -0.091 0.000 0.927 146 Q CB -0.510 28.148 28.738 -0.134 0.000 1.755 146 Q HN 0.561 nan 8.270 nan 0.000 0.545 147 R N 0.200 120.715 120.500 0.026 0.000 2.690 147 R HA 0.392 4.732 4.340 0.000 0.000 0.269 147 R C -2.925 173.337 176.300 -0.063 0.000 1.037 147 R CA -2.029 54.053 56.100 -0.030 0.000 0.877 147 R CB 1.319 31.534 30.300 -0.142 0.000 1.255 147 R HN 0.028 nan 8.270 nan 0.000 0.467 148 P HA 0.087 nan 4.420 nan 0.000 0.271 148 P C -0.917 176.317 177.300 -0.110 0.000 1.226 148 P CA 0.001 62.898 63.100 -0.339 0.000 0.765 148 P CB 0.811 32.184 31.700 -0.544 0.000 0.835 149 Q N 1.371 121.163 119.800 -0.013 0.000 2.496 149 Q HA 0.611 4.951 4.340 0.000 0.000 0.286 149 Q C -1.151 174.896 176.000 0.077 0.000 1.103 149 Q CA -0.920 54.900 55.803 0.029 0.000 0.813 149 Q CB 2.566 31.325 28.738 0.034 0.000 1.444 149 Q HN 0.080 nan 8.270 nan 0.000 0.443 150 V N 1.829 121.788 119.914 0.076 0.000 2.443 150 V HA 0.122 4.242 4.120 0.000 0.000 0.293 150 V C 1.138 177.287 176.094 0.092 0.000 1.021 150 V CA -0.298 62.058 62.300 0.093 0.000 0.848 150 V CB 1.593 33.451 31.823 0.058 0.000 0.998 150 V HN 0.789 nan 8.190 nan 0.000 0.424 151 Q N 2.849 122.734 119.800 0.142 0.000 2.133 151 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 151 Q C 1.510 177.552 176.000 0.071 0.000 0.991 151 Q CA 2.593 58.470 55.803 0.123 0.000 0.867 151 Q CB 0.311 29.172 28.738 0.206 0.000 0.911 151 Q HN 0.883 nan 8.270 nan 0.000 0.417 152 E N -0.125 120.109 120.200 0.056 0.000 2.110 152 E HA -0.172 4.178 4.350 0.000 0.000 0.193 152 E C 1.878 178.489 176.600 0.018 0.000 0.988 152 E CA 1.161 57.580 56.400 0.031 0.000 0.804 152 E CB -0.144 29.570 29.700 0.023 0.000 0.745 152 E HN 0.257 nan 8.360 nan 0.000 0.458 153 R N 0.267 120.780 120.500 0.022 0.000 2.075 153 R HA -0.062 4.278 4.340 0.000 0.000 0.226 153 R C 2.206 178.502 176.300 -0.007 0.000 1.114 153 R CA 0.712 56.818 56.100 0.009 0.000 0.972 153 R CB -0.279 30.034 30.300 0.021 0.000 0.869 153 R HN 0.212 nan 8.270 nan 0.000 0.437 154 L N 1.214 122.444 121.223 0.013 0.000 2.043 154 L HA -0.173 4.167 4.340 0.000 0.000 0.212 154 L C 1.829 178.678 176.870 -0.034 0.000 1.075 154 L CA 2.217 57.062 54.840 0.008 0.000 0.752 154 L CB -0.865 41.220 42.059 0.043 0.000 0.891 154 L HN 0.175 nan 8.230 nan 0.000 0.432 155 T N -0.903 113.640 114.554 -0.018 0.000 2.777 155 T HA -0.162 4.188 4.350 0.000 0.000 0.266 155 T C 1.830 176.486 174.700 -0.072 0.000 1.040 155 T CA 1.316 63.397 62.100 -0.031 0.000 1.141 155 T CB -0.247 68.619 68.868 -0.003 0.000 0.868 155 T HN 0.391 nan 8.240 nan 0.000 0.444 156 Q N 1.391 121.151 119.800 -0.067 0.000 2.061 156 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 156 Q C 2.501 178.416 176.000 -0.143 0.000 0.984 156 Q CA 1.546 57.301 55.803 -0.080 0.000 0.846 156 Q CB -0.483 28.224 28.738 -0.051 0.000 0.902 156 Q HN 0.668 nan 8.270 nan 0.000 0.421 157 Q N 0.074 119.751 119.800 -0.205 0.000 2.061 157 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 157 Q C 2.273 177.888 176.000 -0.641 0.000 0.984 157 Q CA 1.274 56.819 55.803 -0.431 0.000 0.846 157 Q CB -0.244 28.174 28.738 -0.534 0.000 0.902 157 Q HN 0.391 nan 8.270 nan 0.000 0.421 158 I N 0.349 120.629 120.570 -0.483 0.000 2.226 158 I HA -0.275 3.895 4.170 0.000 0.000 0.245 158 I C 2.344 178.357 176.117 -0.173 0.000 1.100 158 I CA 0.593 61.716 61.300 -0.295 0.000 1.374 158 I CB -0.326 37.618 38.000 -0.093 0.000 1.057 158 I HN 0.217 nan 8.210 nan 0.000 0.413 159 L N 1.132 122.263 121.223 -0.153 0.000 1.970 159 L HA -0.239 4.101 4.340 0.000 0.000 0.212 159 L C 2.384 179.197 176.870 -0.094 0.000 1.071 159 L CA 2.074 56.842 54.840 -0.120 0.000 0.751 159 L CB -0.575 41.416 42.059 -0.112 0.000 0.889 159 L HN 0.074 nan 8.230 nan 0.000 0.432 160 I N 0.297 120.808 120.570 -0.099 0.000 2.163 160 I HA -0.261 3.909 4.170 0.000 0.000 0.243 160 I C 2.769 178.872 176.117 -0.023 0.000 1.085 160 I CA 1.524 62.789 61.300 -0.058 0.000 1.347 160 I CB -2.198 35.770 38.000 -0.054 0.000 1.044 160 I HN 0.410 nan 8.210 nan 0.000 0.408 161 A N 1.120 123.921 122.820 -0.032 0.000 1.883 161 A HA -0.192 4.128 4.320 0.000 0.000 0.217 161 A C 2.453 180.098 177.584 0.102 0.000 1.186 161 A CA 1.609 53.718 52.037 0.120 0.000 0.624 161 A CB -0.970 18.188 19.000 0.263 0.000 0.822 161 A HN 0.406 nan 8.150 nan 0.000 0.444 162 L N -0.975 120.266 121.223 0.029 0.000 2.017 162 L HA -0.268 4.072 4.340 0.000 0.000 0.208 162 L C 2.966 179.814 176.870 -0.036 0.000 1.073 162 L CA 1.718 56.544 54.840 -0.023 0.000 0.745 162 L CB -0.685 41.328 42.059 -0.077 0.000 0.894 162 L HN 0.494 nan 8.230 nan 0.000 0.432 163 Q N -0.608 119.176 119.800 -0.026 0.000 2.077 163 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 163 Q C 2.179 178.179 176.000 0.001 0.000 0.989 163 Q CA 2.320 58.117 55.803 -0.010 0.000 0.853 163 Q CB -0.431 28.303 28.738 -0.007 0.000 0.907 163 Q HN 0.512 nan 8.270 nan 0.000 0.418 164 T N 1.652 116.213 114.554 0.011 0.000 2.635 164 T HA -0.164 4.186 4.350 0.000 0.000 0.267 164 T C 1.919 176.630 174.700 0.020 0.000 1.040 164 T CA 1.264 63.375 62.100 0.018 0.000 1.156 164 T CB -0.347 68.541 68.868 0.032 0.000 0.863 164 T HN 0.181 nan 8.240 nan 0.000 0.430 165 L N 0.189 121.432 121.223 0.034 0.000 2.083 165 L HA -0.001 4.339 4.340 0.000 0.000 0.209 165 L C 2.395 179.260 176.870 -0.009 0.000 1.083 165 L CA 1.087 55.944 54.840 0.029 0.000 0.752 165 L CB -0.534 41.561 42.059 0.059 0.000 0.899 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 L N -0.579 120.620 121.223 -0.040 0.000 2.341 166 L HA 0.123 4.463 4.340 0.000 0.000 0.214 166 L C 1.397 178.272 176.870 0.009 0.000 1.115 166 L CA 0.550 55.359 54.840 -0.051 0.000 0.820 166 L CB -0.491 41.489 42.059 -0.131 0.000 0.944 166 L HN 0.465 nan 8.230 nan 0.000 0.452 167 G N 0.938 109.746 108.800 0.013 0.000 2.198 167 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 167 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 167 G C 0.038 174.961 174.900 0.038 0.000 1.042 167 G CA 0.388 45.502 45.100 0.023 0.000 0.791 167 G HN 0.318 nan 8.290 nan 0.000 0.502 168 T N -0.977 113.604 114.554 0.046 0.000 2.889 168 T HA 0.461 4.811 4.350 0.000 0.000 0.315 168 T C 0.528 175.265 174.700 0.062 0.000 1.291 168 T CA -0.695 61.445 62.100 0.066 0.000 1.028 168 T CB 1.494 70.431 68.868 0.115 0.000 1.235 168 T HN -0.005 nan 8.240 nan 0.000 0.491 169 N N 1.070 119.808 118.700 0.063 0.000 2.373 169 N HA 0.009 4.749 4.740 0.000 0.000 0.181 169 N C -0.055 175.520 175.510 0.108 0.000 1.082 169 N CA 0.126 53.211 53.050 0.058 0.000 0.885 169 N CB 0.144 38.656 38.487 0.040 0.000 0.977 169 N HN 0.410 nan 8.380 nan 0.000 0.462 170 N N 1.492 120.288 118.700 0.160 0.000 2.892 170 N HA 0.081 4.821 4.740 0.000 0.000 0.300 170 N C -0.719 175.050 175.510 0.432 0.000 1.211 170 N CA 0.275 53.512 53.050 0.312 0.000 1.158 170 N CB 0.372 38.986 38.487 0.212 0.000 1.455 170 N HN -0.092 nan 8.380 nan 0.000 0.524 171 V N -0.179 119.846 119.914 0.184 0.000 2.971 171 V HA 0.836 4.956 4.120 0.000 0.000 0.309 171 V C -0.523 175.194 176.094 -0.629 0.000 1.130 171 V CA -1.123 61.064 62.300 -0.189 0.000 0.964 171 V CB 2.131 33.903 31.823 -0.086 0.000 1.029 171 V HN 0.396 nan 8.190 nan 0.000 0.427 172 A N 2.806 124.996 122.820 -1.049 0.000 2.449 172 A HA 0.947 5.267 4.320 0.000 0.000 0.302 172 A C -1.494 175.641 177.584 -0.749 0.000 1.048 172 A CA -0.581 50.732 52.037 -1.207 0.000 0.708 172 A CB 2.086 19.628 19.000 -2.431 0.000 1.274 172 A HN 0.799 nan 8.150 nan 0.000 0.410 173 V N 0.999 120.663 119.914 -0.417 0.000 2.638 173 V HA 0.768 4.888 4.120 0.000 0.000 0.306 173 V C -0.092 176.039 176.094 0.062 0.000 1.052 173 V CA -0.454 61.784 62.300 -0.103 0.000 0.885 173 V CB 1.911 33.682 31.823 -0.087 0.000 0.999 173 V HN 0.977 nan 8.190 nan 0.000 0.424 174 S N 4.772 120.591 115.700 0.198 0.000 2.538 174 S HA 0.848 5.318 4.470 0.000 0.000 0.288 174 S C -1.180 173.474 174.600 0.090 0.000 1.108 174 S CA -0.447 57.860 58.200 0.179 0.000 0.971 174 S CB 1.111 64.458 63.200 0.246 0.000 1.041 174 S HN 0.567 nan 8.310 nan 0.000 0.483 175 I N 3.223 123.830 120.570 0.062 0.000 2.582 175 I HA 0.433 4.603 4.170 0.000 0.000 0.292 175 I C -1.062 175.077 176.117 0.037 0.000 1.066 175 I CA -0.632 60.693 61.300 0.042 0.000 1.053 175 I CB 2.150 40.176 38.000 0.042 0.000 1.241 175 I HN 0.580 nan 8.210 nan 0.000 0.421 176 D N 5.509 125.922 120.400 0.022 0.000 2.502 176 D HA 0.756 5.396 4.640 0.000 0.000 0.249 176 D C -1.461 174.849 176.300 0.017 0.000 1.092 176 D CA -0.126 53.885 54.000 0.018 0.000 0.839 176 D CB 2.483 43.279 40.800 -0.006 0.000 1.264 176 D HN 0.690 nan 8.370 nan 0.000 0.511 177 A N 2.711 125.553 122.820 0.037 0.000 2.606 177 A HA 0.556 4.877 4.320 0.000 0.000 0.293 177 A C -1.558 176.051 177.584 0.043 0.000 1.082 177 A CA -0.597 51.450 52.037 0.016 0.000 0.685 177 A CB 1.646 20.631 19.000 -0.025 0.000 1.284 177 A HN 0.302 nan 8.150 nan 0.000 0.408 178 V N 2.495 122.389 119.914 -0.032 0.000 2.398 178 V HA 0.381 4.501 4.120 0.000 0.000 0.286 178 V C -0.541 175.460 176.094 -0.155 0.000 1.026 178 V CA -0.423 61.823 62.300 -0.090 0.000 0.868 178 V CB 1.316 33.020 31.823 -0.198 0.000 0.982 178 V HN 0.844 nan 8.190 nan 0.000 0.443 179 H N 5.145 124.115 119.070 -0.167 0.000 2.597 179 H HA 0.220 4.776 4.556 0.000 0.000 0.303 179 H C -0.200 175.036 175.328 -0.152 0.000 1.057 179 H CA -0.171 55.830 56.048 -0.079 0.000 1.261 179 H CB 1.202 30.949 29.762 -0.026 0.000 1.397 179 H HN 0.672 nan 8.280 nan 0.000 0.461 180 Y N 1.028 121.365 120.300 0.062 0.000 2.574 180 Y HA -0.196 4.354 4.550 0.000 0.000 0.294 180 Y C 2.627 178.538 175.900 0.017 0.000 1.142 180 Y CA 0.681 58.803 58.100 0.036 0.000 1.314 180 Y CB -0.121 38.349 38.460 0.018 0.000 0.991 180 Y HN 0.669 nan 8.280 nan 0.000 0.555 181 C N -3.368 116.004 119.300 0.120 0.000 2.481 181 C HA 0.081 4.541 4.460 0.000 0.000 0.275 181 C C 2.068 177.012 174.990 -0.077 0.000 1.419 181 C CA 0.061 59.049 59.018 -0.050 0.000 1.773 181 C CB -1.307 26.373 27.740 -0.100 0.000 1.862 181 C HN 0.265 nan 8.230 nan 0.000 0.530 182 V N 0.939 120.846 119.914 -0.011 0.000 2.581 182 V HA -0.004 4.116 4.120 0.000 0.000 0.240 182 V C 2.818 178.885 176.094 -0.045 0.000 1.054 182 V CA 1.801 64.079 62.300 -0.036 0.000 1.076 182 V CB -0.629 31.174 31.823 -0.034 0.000 0.748 182 V HN 0.528 nan 8.190 nan 0.000 0.474 183 K N 1.059 121.413 120.400 -0.077 0.000 2.007 183 K HA -0.009 4.311 4.320 0.000 0.000 0.206 183 K C 1.722 178.329 176.600 0.013 0.000 1.047 183 K CA 1.543 57.776 56.287 -0.089 0.000 0.937 183 K CB -0.224 32.097 32.500 -0.298 0.000 0.718 183 K HN 0.393 nan 8.250 nan 0.000 0.438 184 A N 1.126 124.010 122.820 0.106 0.000 2.415 184 A HA 0.153 4.473 4.320 0.000 0.000 0.248 184 A C 0.401 178.027 177.584 0.069 0.000 1.299 184 A CA -0.312 51.807 52.037 0.137 0.000 0.899 184 A CB -0.067 19.083 19.000 0.249 0.000 0.997 184 A HN 0.303 nan 8.150 nan 0.000 0.506 185 R N -2.929 117.586 120.500 0.026 0.000 2.741 185 R HA 0.455 4.795 4.340 0.000 0.000 0.274 185 R C 0.790 177.074 176.300 -0.027 0.000 1.029 185 R CA 0.125 56.222 56.100 -0.005 0.000 0.880 185 R CB -0.059 30.220 30.300 -0.035 0.000 1.264 185 R HN 0.911 nan 8.270 nan 0.000 0.465 186 G N 2.009 110.794 108.800 -0.026 0.000 2.665 186 G HA2 -0.413 3.547 3.960 0.000 0.000 0.326 186 G HA3 -0.413 3.547 3.960 0.000 0.000 0.326 186 G C 0.713 175.607 174.900 -0.010 0.000 1.231 186 G CA 0.826 45.915 45.100 -0.019 0.000 0.992 186 G HN 0.613 nan 8.290 nan 0.000 0.549 187 I N 2.423 122.985 120.570 -0.014 0.000 2.567 187 I HA 0.055 4.225 4.170 0.000 0.000 0.257 187 I C 1.633 177.744 176.117 -0.010 0.000 1.184 187 I CA 1.617 62.911 61.300 -0.010 0.000 1.451 187 I CB -0.508 37.484 38.000 -0.014 0.000 1.089 187 I HN 0.520 nan 8.210 nan 0.000 0.441 188 R N 1.436 121.929 120.500 -0.012 0.000 3.188 188 R HA -0.214 4.126 4.340 0.000 0.000 0.247 188 R C -0.287 176.007 176.300 -0.011 0.000 0.918 188 R CA 0.750 56.846 56.100 -0.006 0.000 0.629 188 R CB -2.157 28.146 30.300 0.005 0.000 1.087 188 R HN 0.441 nan 8.270 nan 0.000 0.462 189 D N 0.058 120.444 120.400 -0.023 0.000 2.380 189 D HA 0.275 4.915 4.640 0.000 0.000 0.230 189 D C 1.001 177.279 176.300 -0.036 0.000 1.154 189 D CA 0.466 54.451 54.000 -0.025 0.000 0.859 189 D CB 1.036 41.819 40.800 -0.029 0.000 1.045 189 D HN 0.383 nan 8.370 nan 0.000 0.495 190 A N 2.912 125.719 122.820 -0.023 0.000 2.119 190 A HA -0.100 4.220 4.320 0.000 0.000 0.217 190 A C 1.845 179.411 177.584 -0.030 0.000 1.153 190 A CA 1.604 53.627 52.037 -0.023 0.000 0.692 190 A CB -0.151 18.848 19.000 -0.001 0.000 0.799 190 A HN 0.626 nan 8.150 nan 0.000 0.458 191 T N -2.514 112.025 114.554 -0.024 0.000 3.023 191 T HA 0.145 4.495 4.350 0.000 0.000 0.249 191 T C 1.153 175.839 174.700 -0.023 0.000 1.050 191 T CA 0.563 62.652 62.100 -0.018 0.000 1.088 191 T CB -0.674 68.190 68.868 -0.007 0.000 0.946 191 T HN 0.526 nan 8.240 nan 0.000 0.480 192 S N 1.430 117.112 115.700 -0.030 0.000 2.584 192 S HA 0.677 5.147 4.470 0.000 0.000 0.270 192 S C -0.061 174.522 174.600 -0.028 0.000 1.346 192 S CA -0.406 57.778 58.200 -0.026 0.000 1.018 192 S CB 0.838 64.020 63.200 -0.029 0.000 0.899 192 S HN 0.986 nan 8.310 nan 0.000 0.542 193 A N 1.209 124.023 122.820 -0.011 0.000 2.587 193 A HA 0.738 5.058 4.320 0.000 0.000 0.293 193 A C -0.447 177.148 177.584 0.019 0.000 1.087 193 A CA -0.893 51.148 52.037 0.008 0.000 0.692 193 A CB 1.459 20.460 19.000 0.002 0.000 1.291 193 A HN 0.825 nan 8.150 nan 0.000 0.407 194 T N 1.594 116.179 114.554 0.051 0.000 2.829 194 T HA 0.699 5.049 4.350 0.000 0.000 0.280 194 T C -0.516 174.214 174.700 0.051 0.000 0.999 194 T CA -0.206 61.918 62.100 0.041 0.000 0.983 194 T CB 1.527 70.414 68.868 0.031 0.000 0.968 194 T HN 0.649 nan 8.240 nan 0.000 0.446 195 T N 2.816 117.390 114.554 0.035 0.000 2.824 195 T HA 0.721 5.071 4.350 0.000 0.000 0.282 195 T C -0.161 174.564 174.700 0.042 0.000 0.993 195 T CA -0.869 61.253 62.100 0.037 0.000 0.967 195 T CB 1.421 70.304 68.868 0.026 0.000 0.960 195 T HN 0.763 nan 8.240 nan 0.000 0.441 196 T N -0.558 114.027 114.554 0.051 0.000 2.900 196 T HA 0.835 5.185 4.350 0.000 0.000 0.295 196 T C -0.426 174.310 174.700 0.060 0.000 1.044 196 T CA -0.955 61.174 62.100 0.049 0.000 0.995 196 T CB 1.851 70.747 68.868 0.046 0.000 1.072 196 T HN 0.685 nan 8.240 nan 0.000 0.473 197 T N -1.209 113.382 114.554 0.061 0.000 2.909 197 T HA 0.748 5.098 4.350 0.000 0.000 0.299 197 T C -0.842 173.874 174.700 0.027 0.000 1.073 197 T CA -0.836 61.309 62.100 0.076 0.000 0.999 197 T CB 1.797 70.746 68.868 0.135 0.000 1.098 197 T HN 0.595 nan 8.240 nan 0.000 0.477 198 S N 1.994 117.683 115.700 -0.018 0.000 2.756 198 S HA 0.522 4.992 4.470 0.000 0.000 0.303 198 S C -0.678 173.850 174.600 -0.120 0.000 1.135 198 S CA -0.776 57.392 58.200 -0.054 0.000 1.066 198 S CB 0.363 63.524 63.200 -0.064 0.000 1.008 198 S HN 0.662 nan 8.310 nan 0.000 0.482 199 L N 2.788 123.964 121.223 -0.078 0.000 2.307 199 L HA 0.815 5.155 4.340 0.000 0.000 0.284 199 L C 0.675 177.529 176.870 -0.026 0.000 1.023 199 L CA -0.598 54.190 54.840 -0.088 0.000 0.810 199 L CB 1.578 43.643 42.059 0.009 0.000 1.231 199 L HN 0.705 nan 8.230 nan 0.000 0.423 200 G N 0.609 109.406 108.800 -0.005 0.000 2.498 200 G HA2 0.606 4.566 3.960 0.000 0.000 0.312 200 G HA3 0.606 4.566 3.960 0.000 0.000 0.312 200 G C 0.153 175.141 174.900 0.148 0.000 1.230 200 G CA -0.020 45.108 45.100 0.048 0.000 0.968 200 G HN 0.898 nan 8.290 nan 0.000 0.481 201 G N -0.125 108.727 108.800 0.087 0.000 2.634 201 G HA2 -0.315 3.645 3.960 0.000 0.000 0.309 201 G HA3 -0.315 3.645 3.960 0.000 0.000 0.309 201 G C 1.400 176.319 174.900 0.033 0.000 1.265 201 G CA 0.621 45.762 45.100 0.069 0.000 0.998 201 G HN 1.110 nan 8.290 nan 0.000 0.551 202 L N -0.186 121.013 121.223 -0.040 0.000 2.187 202 L HA -0.017 4.323 4.340 0.000 0.000 0.213 202 L C 2.882 179.626 176.870 -0.211 0.000 1.100 202 L CA 1.592 56.332 54.840 -0.167 0.000 0.765 202 L CB -0.475 41.413 42.059 -0.285 0.000 0.904 202 L HN 0.426 nan 8.230 nan 0.000 0.437 203 F N 0.154 120.069 119.950 -0.059 0.000 2.365 203 F HA -0.196 4.331 4.527 0.000 0.000 0.300 203 F C 2.497 178.262 175.800 -0.059 0.000 1.090 203 F CA 1.228 59.182 58.000 -0.076 0.000 1.408 203 F CB -0.210 38.683 39.000 -0.178 0.000 1.060 203 F HN -0.016 nan 8.300 nan 0.000 0.534 204 K N -0.125 120.333 120.400 0.096 0.000 2.172 204 K HA 0.054 4.374 4.320 0.000 0.000 0.203 204 K C 2.112 178.714 176.600 0.004 0.000 1.040 204 K CA 1.164 57.480 56.287 0.048 0.000 0.974 204 K CB -0.352 32.172 32.500 0.040 0.000 0.857 204 K HN -0.063 nan 8.250 nan 0.000 0.464 205 S N 0.085 115.776 115.700 -0.015 0.000 2.344 205 S HA -0.079 4.391 4.470 0.000 0.000 0.217 205 S C 0.932 175.495 174.600 -0.061 0.000 1.033 205 S CA 1.072 59.252 58.200 -0.035 0.000 1.017 205 S CB -0.492 62.686 63.200 -0.037 0.000 0.941 205 S HN 0.331 nan 8.310 nan 0.000 0.430 206 S N 1.419 117.066 115.700 -0.089 0.000 2.422 206 S HA 0.163 4.633 4.470 0.000 0.000 0.283 206 S C 0.861 175.376 174.600 -0.141 0.000 1.163 206 S CA -0.505 57.628 58.200 -0.111 0.000 1.054 206 S CB 0.762 63.882 63.200 -0.133 0.000 0.967 206 S HN 0.432 nan 8.310 nan 0.000 0.499 207 Q N 4.148 123.851 119.800 -0.161 0.000 2.226 207 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 207 Q C 1.820 177.646 176.000 -0.289 0.000 0.975 207 Q CA 1.987 57.610 55.803 -0.299 0.000 0.866 207 Q CB -0.127 28.451 28.738 -0.267 0.000 0.915 207 Q HN 0.907 nan 8.270 nan 0.000 0.440 208 N N -0.986 117.626 118.700 -0.146 0.000 2.058 208 N HA -0.145 4.595 4.740 0.000 0.000 0.191 208 N C 1.477 176.949 175.510 -0.063 0.000 1.037 208 N CA 2.347 55.351 53.050 -0.076 0.000 0.848 208 N CB -0.316 38.135 38.487 -0.060 0.000 1.021 208 N HN 0.088 nan 8.380 nan 0.000 0.422 209 T N 0.115 114.598 114.554 -0.118 0.000 2.777 209 T HA -0.118 4.233 4.350 0.000 0.000 0.266 209 T C 1.818 176.498 174.700 -0.033 0.000 1.040 209 T CA 1.092 63.092 62.100 -0.167 0.000 1.141 209 T CB -0.323 68.320 68.868 -0.375 0.000 0.868 209 T HN 0.293 nan 8.240 nan 0.000 0.444 210 R N 0.374 120.861 120.500 -0.022 0.000 2.080 210 R HA -0.152 4.188 4.340 0.000 0.000 0.236 210 R C 2.190 178.665 176.300 0.292 0.000 1.137 210 R CA 1.909 58.091 56.100 0.136 0.000 0.943 210 R CB -0.375 29.909 30.300 -0.026 0.000 0.846 210 R HN 0.618 nan 8.270 nan 0.000 0.431 211 H N -0.728 118.420 119.070 0.129 0.000 2.495 211 H HA -0.018 4.538 4.556 0.000 0.000 0.287 211 H C 1.867 177.257 175.328 0.105 0.000 1.033 211 H CA 0.860 56.972 56.048 0.108 0.000 1.307 211 H CB 0.256 30.057 29.762 0.066 0.000 1.401 211 H HN 0.459 nan 8.280 nan 0.000 0.555 212 E N 0.561 120.895 120.200 0.224 0.000 2.047 212 E HA -0.171 4.179 4.350 0.000 0.000 0.191 212 E C 1.684 178.398 176.600 0.189 0.000 0.987 212 E CA 0.923 57.422 56.400 0.164 0.000 0.799 212 E CB -0.073 29.703 29.700 0.126 0.000 0.752 212 E HN 0.357 nan 8.360 nan 0.000 0.449 213 F N 1.627 121.686 119.950 0.181 0.000 2.075 213 F HA -0.168 4.359 4.527 0.000 0.000 0.297 213 F C 1.954 177.816 175.800 0.104 0.000 1.113 213 F CA 1.334 59.447 58.000 0.189 0.000 1.218 213 F CB -0.252 38.952 39.000 0.339 0.000 0.984 213 F HN -0.099 nan 8.300 nan 0.000 0.472 214 L N 0.296 121.582 121.223 0.106 0.000 2.079 214 L HA -0.238 4.102 4.340 0.000 0.000 0.210 214 L C 2.730 179.536 176.870 -0.106 0.000 1.081 214 L CA 1.828 56.652 54.840 -0.026 0.000 0.752 214 L CB -0.826 41.334 42.059 0.169 0.000 0.896 214 L HN 0.204 nan 8.230 nan 0.000 0.433 215 R N 0.694 121.176 120.500 -0.030 0.000 2.081 215 R HA -0.168 4.172 4.340 0.000 0.000 0.235 215 R C 2.337 178.606 176.300 -0.052 0.000 1.131 215 R CA 1.470 57.567 56.100 -0.006 0.000 0.960 215 R CB -0.274 30.053 30.300 0.046 0.000 0.856 215 R HN 0.293 nan 8.270 nan 0.000 0.436 216 A N 1.107 123.815 122.820 -0.187 0.000 1.972 216 A HA 0.008 4.328 4.320 0.000 0.000 0.219 216 A C 1.001 178.174 177.584 -0.685 0.000 1.169 216 A CA 0.913 52.688 52.037 -0.436 0.000 0.635 216 A CB -0.396 18.401 19.000 -0.337 0.000 0.810 216 A HN 0.181 nan 8.150 nan 0.000 0.446 217 V N 0.293 119.890 119.914 -0.528 0.000 2.617 217 V HA 0.204 4.324 4.120 0.000 0.000 0.304 217 V C 0.802 176.763 176.094 -0.221 0.000 1.040 217 V CA 0.684 62.730 62.300 -0.423 0.000 1.149 217 V CB -0.225 31.364 31.823 -0.390 0.000 0.914 217 V HN 0.846 nan 8.190 nan 0.000 0.487 218 R N 3.565 123.966 120.500 -0.164 0.000 2.233 218 R HA -0.167 4.173 4.340 0.000 0.000 0.355 218 R C -1.294 175.114 176.300 0.181 0.000 1.099 218 R CA 0.539 56.616 56.100 -0.038 0.000 0.867 218 R CB -1.878 28.404 30.300 -0.029 0.000 2.603 218 R HN 0.872 nan 8.270 nan 0.000 0.487 219 H N 3.955 122.977 119.070 -0.080 0.000 2.887 219 H HA 0.282 4.838 4.556 0.000 0.000 0.300 219 H C -0.457 174.861 175.328 -0.017 0.000 1.038 219 H CA -0.637 55.394 56.048 -0.029 0.000 1.352 219 H CB 0.664 30.412 29.762 -0.024 0.000 1.473 219 H HN 0.348 nan 8.280 nan 0.000 0.503 220 H N 3.892 123.000 119.070 0.064 0.000 3.217 220 H HA -0.078 4.478 4.556 0.000 0.000 0.272 220 H C 0.307 175.650 175.328 0.025 0.000 0.929 220 H CA 0.836 56.902 56.048 0.030 0.000 1.425 220 H CB -0.323 29.442 29.762 0.005 0.000 1.505 220 H HN 0.795 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.786 118.700 0.143 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.111 53.050 0.103 0.000 0.885 221 N CB 0.000 38.557 38.487 0.117 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667