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 1hnn_1_A DATA FIRST_RESID 22 DATA SEQUENCE AVASAYQRFE PRAYLRNNYA PPRGDLCNPN GVGPWKLRCL AQTFATGEVS DATA SEQUENCE GRTLIDIGSG PTVYQLLSAC SHFEDITMTD FLEVNRQELG RWLQEEPGAF DATA SEQUENCE NWSMYSQHAC LIEGKGECWQ DKERQLRARV KRVLPIDVHQ PQPLGAGSPA DATA SEQUENCE PLPADALVSA FCLEAVSPDL ASFQRALDHI TTLLRPGGHL LLIGALEESW DATA SEQUENCE YLAGEARLTV VPVSEEEVRE ALVRSGYKVR DLRTYIMPAH LQTGVDDVKG DATA SEQUENCE VFFAWAQKVG L 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.626 177.584 0.070 0.000 1.274 22 A CA 0.000 52.059 52.037 0.037 0.000 0.836 22 A CB 0.000 19.019 19.000 0.032 0.000 0.831 23 V N -1.854 118.118 119.914 0.097 0.000 2.343 23 V HA -0.068 4.052 4.120 0.001 0.000 0.247 23 V C 2.516 178.757 176.094 0.244 0.000 1.051 23 V CA 2.444 64.841 62.300 0.162 0.000 1.036 23 V CB -1.647 30.339 31.823 0.272 0.000 0.654 23 V HN 1.224 nan 8.190 nan 0.000 0.451 24 A N 0.927 123.880 122.820 0.222 0.000 1.971 24 A HA -0.274 4.046 4.320 0.001 0.000 0.222 24 A C 2.448 180.207 177.584 0.293 0.000 1.182 24 A CA 2.886 55.080 52.037 0.261 0.000 0.649 24 A CB -1.231 17.862 19.000 0.156 0.000 0.818 24 A HN 0.658 nan 8.150 nan 0.000 0.458 25 S N -0.295 115.515 115.700 0.183 0.000 2.359 25 S HA -0.072 4.399 4.470 0.001 0.000 0.224 25 S C 2.297 176.967 174.600 0.117 0.000 1.035 25 S CA 1.356 59.638 58.200 0.136 0.000 1.018 25 S CB -0.539 62.713 63.200 0.086 0.000 0.876 25 S HN 0.881 nan 8.310 nan 0.000 0.448 26 A N 0.340 123.205 122.820 0.076 0.000 1.898 26 A HA -0.025 4.296 4.320 0.001 0.000 0.216 26 A C 1.789 179.382 177.584 0.016 0.000 1.181 26 A CA 1.083 53.116 52.037 -0.007 0.000 0.620 26 A CB -0.964 17.968 19.000 -0.113 0.000 0.819 26 A HN 0.565 nan 8.150 nan 0.000 0.442 27 Y N 0.307 120.686 120.300 0.131 0.000 2.651 27 Y HA -0.167 4.384 4.550 0.001 0.000 0.296 27 Y C 2.533 178.557 175.900 0.207 0.000 1.150 27 Y CA 1.012 59.215 58.100 0.171 0.000 1.348 27 Y CB 0.132 38.657 38.460 0.108 0.000 0.983 27 Y HN 0.335 nan 8.280 nan 0.000 0.555 28 Q N -0.005 119.966 119.800 0.285 0.000 2.172 28 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 28 Q C 1.650 177.762 176.000 0.188 0.000 0.964 28 Q CA 1.221 57.152 55.803 0.213 0.000 0.855 28 Q CB -0.159 28.671 28.738 0.154 0.000 0.918 28 Q HN 0.504 nan 8.270 nan 0.000 0.444 29 R N -0.656 119.944 120.500 0.168 0.000 2.334 29 R HA 0.119 4.459 4.340 0.001 0.000 0.220 29 R C 0.058 176.459 176.300 0.168 0.000 0.917 29 R CA -0.435 55.742 56.100 0.128 0.000 1.073 29 R CB -0.100 30.239 30.300 0.066 0.000 1.056 29 R HN 0.005 nan 8.270 nan 0.000 0.506 30 F N 2.939 122.939 119.950 0.084 0.000 2.590 30 F HA -0.063 4.465 4.527 0.001 0.000 0.389 30 F C 0.181 176.046 175.800 0.108 0.000 1.049 30 F CA 0.360 58.425 58.000 0.108 0.000 1.199 30 F CB 0.350 39.479 39.000 0.215 0.000 1.058 30 F HN -0.022 nan 8.300 nan 0.000 0.556 31 E N 8.502 128.567 120.200 -0.225 0.000 2.055 31 E HA 0.143 4.494 4.350 0.001 0.000 0.274 31 E C -1.894 174.588 176.600 -0.196 0.000 0.949 31 E CA -1.703 54.631 56.400 -0.110 0.000 0.775 31 E CB 1.195 30.854 29.700 -0.069 0.000 1.097 31 E HN 0.468 nan 8.360 nan 0.000 0.404 32 P HA -0.289 nan 4.420 nan 0.000 0.215 32 P C 1.631 178.985 177.300 0.088 0.000 1.157 32 P CA 1.760 64.945 63.100 0.141 0.000 0.874 32 P CB 0.250 32.078 31.700 0.213 0.000 0.790 33 R N -0.091 120.446 120.500 0.061 0.000 2.096 33 R HA -0.013 4.328 4.340 0.001 0.000 0.235 33 R C 2.290 178.599 176.300 0.015 0.000 1.127 33 R CA 2.068 58.197 56.100 0.048 0.000 0.968 33 R CB -2.150 28.187 30.300 0.063 0.000 0.861 33 R HN 0.313 nan 8.270 nan 0.000 0.440 34 A N -0.696 122.119 122.820 -0.008 0.000 1.929 34 A HA 0.006 4.326 4.320 0.001 0.000 0.216 34 A C 2.266 179.835 177.584 -0.026 0.000 1.176 34 A CA 1.378 53.399 52.037 -0.026 0.000 0.628 34 A CB -0.607 18.366 19.000 -0.045 0.000 0.816 34 A HN 0.723 nan 8.150 nan 0.000 0.444 35 Y N 0.711 120.903 120.300 -0.179 0.000 2.089 35 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 35 Y C 1.957 177.832 175.900 -0.043 0.000 1.139 35 Y CA 1.920 59.942 58.100 -0.130 0.000 1.123 35 Y CB -0.510 37.848 38.460 -0.170 0.000 0.980 35 Y HN 0.204 nan 8.280 nan 0.000 0.493 36 L N 0.078 121.253 121.223 -0.080 0.000 2.043 36 L HA -0.290 4.050 4.340 0.001 0.000 0.212 36 L C 2.790 179.552 176.870 -0.181 0.000 1.075 36 L CA 2.015 56.707 54.840 -0.247 0.000 0.752 36 L CB -0.608 41.127 42.059 -0.541 0.000 0.891 36 L HN 0.189 nan 8.230 nan 0.000 0.432 37 R N 0.088 120.531 120.500 -0.096 0.000 2.096 37 R HA -0.149 4.192 4.340 0.001 0.000 0.235 37 R C 2.056 178.290 176.300 -0.110 0.000 1.127 37 R CA 1.595 57.669 56.100 -0.044 0.000 0.968 37 R CB -0.057 30.234 30.300 -0.015 0.000 0.861 37 R HN 0.419 nan 8.270 nan 0.000 0.440 38 N N 0.344 118.944 118.700 -0.166 0.000 2.270 38 N HA -0.086 4.655 4.740 0.001 0.000 0.181 38 N C 0.595 175.903 175.510 -0.336 0.000 1.016 38 N CA 1.030 53.959 53.050 -0.203 0.000 0.870 38 N CB -0.051 38.340 38.487 -0.160 0.000 0.979 38 N HN 0.350 nan 8.380 nan 0.000 0.431 39 N N -1.030 117.366 118.700 -0.507 0.000 2.181 39 N HA 0.082 4.823 4.740 0.001 0.000 0.207 39 N C -0.100 174.761 175.510 -1.082 0.000 1.182 39 N CA 0.141 52.690 53.050 -0.835 0.000 0.893 39 N CB 0.572 38.347 38.487 -1.188 0.000 1.032 39 N HN 0.271 nan 8.380 nan 0.000 0.513 40 Y N 0.270 120.410 120.300 -0.267 0.000 2.717 40 Y HA 0.521 5.071 4.550 0.001 0.000 0.250 40 Y C 0.429 176.358 175.900 0.048 0.000 1.149 40 Y CA -0.566 57.467 58.100 -0.112 0.000 1.211 40 Y CB 0.857 39.133 38.460 -0.307 0.000 1.289 40 Y HN -0.091 nan 8.280 nan 0.000 0.552 41 A N 0.172 123.020 122.820 0.047 0.000 2.384 41 A HA 0.756 5.077 4.320 0.001 0.000 0.312 41 A C -2.795 174.764 177.584 -0.041 0.000 1.113 41 A CA -2.153 49.906 52.037 0.037 0.000 0.779 41 A CB 0.799 19.819 19.000 0.033 0.000 1.307 41 A HN -0.111 nan 8.150 nan 0.000 0.436 42 P HA 0.000 nan 4.420 nan 0.000 0.266 42 P C -1.640 175.610 177.300 -0.083 0.000 1.180 42 P CA -0.315 62.750 63.100 -0.059 0.000 0.765 42 P CB 0.319 31.994 31.700 -0.042 0.000 0.806 43 P HA 0.015 nan 4.420 nan 0.000 0.224 43 P C 1.042 178.282 177.300 -0.100 0.000 1.157 43 P CA 1.200 64.240 63.100 -0.100 0.000 0.799 43 P CB 0.379 31.910 31.700 -0.283 0.000 0.809 44 R N -0.131 120.277 120.500 -0.153 0.000 2.148 44 R HA 0.050 4.391 4.340 0.001 0.000 0.223 44 R C 2.283 178.502 176.300 -0.135 0.000 1.088 44 R CA 1.271 57.271 56.100 -0.166 0.000 0.985 44 R CB -0.683 29.461 30.300 -0.260 0.000 0.880 44 R HN 0.221 nan 8.270 nan 0.000 0.451 45 G N 0.132 108.876 108.800 -0.094 0.000 3.141 45 G HA2 -0.102 3.859 3.960 0.001 0.000 0.218 45 G HA3 -0.102 3.859 3.960 0.001 0.000 0.218 45 G C -0.258 174.560 174.900 -0.138 0.000 1.170 45 G CA -0.296 44.795 45.100 -0.015 0.000 0.769 45 G HN 0.061 nan 8.290 nan 0.000 0.546 46 D N 1.081 121.399 120.400 -0.136 0.000 2.422 46 D HA 0.171 4.811 4.640 0.001 0.000 0.227 46 D C 1.444 177.609 176.300 -0.226 0.000 1.190 46 D CA -0.366 53.545 54.000 -0.149 0.000 0.905 46 D CB 0.670 41.432 40.800 -0.062 0.000 1.034 46 D HN 0.078 nan 8.370 nan 0.000 0.507 47 L N 1.982 122.965 121.223 -0.400 0.000 2.552 47 L HA 0.066 4.406 4.340 0.001 0.000 0.227 47 L C 0.918 177.563 176.870 -0.375 0.000 1.146 47 L CA 0.001 54.478 54.840 -0.604 0.000 0.858 47 L CB -0.151 41.153 42.059 -1.259 0.000 0.969 47 L HN 0.333 nan 8.230 nan 0.000 0.451 48 C N 1.338 120.544 119.300 -0.157 0.000 2.601 48 C HA 0.251 4.712 4.460 0.001 0.000 0.409 48 C C 0.940 175.916 174.990 -0.023 0.000 1.293 48 C CA -0.772 58.246 59.018 0.000 0.000 2.101 48 C CB 0.101 27.841 27.740 -0.001 0.000 2.639 48 C HN 0.641 nan 8.230 nan 0.000 0.592 49 N N 2.485 121.192 118.700 0.011 0.000 2.787 49 N HA -0.095 4.646 4.740 0.001 0.000 0.265 49 N C -2.020 173.502 175.510 0.020 0.000 1.341 49 N CA -0.074 52.980 53.050 0.006 0.000 1.009 49 N CB -0.085 38.396 38.487 -0.010 0.000 0.945 49 N HN 0.502 nan 8.380 nan 0.000 0.500 50 P HA -0.084 nan 4.420 nan 0.000 0.225 50 P C 0.505 177.856 177.300 0.085 0.000 1.148 50 P CA 0.919 64.057 63.100 0.062 0.000 0.779 50 P CB 0.185 31.922 31.700 0.061 0.000 0.780 51 N N -0.118 118.635 118.700 0.088 0.000 2.336 51 N HA 0.056 4.796 4.740 0.001 0.000 0.189 51 N C 1.243 176.870 175.510 0.195 0.000 1.113 51 N CA 0.296 53.434 53.050 0.145 0.000 0.858 51 N CB 0.082 38.636 38.487 0.111 0.000 0.970 51 N HN 0.177 nan 8.380 nan 0.000 0.471 52 G N -0.058 108.802 108.800 0.100 0.000 2.562 52 G HA2 0.308 4.268 3.960 0.001 0.000 0.275 52 G HA3 0.308 4.268 3.960 0.001 0.000 0.275 52 G C 1.360 176.169 174.900 -0.152 0.000 1.196 52 G CA -0.476 44.659 45.100 0.058 0.000 0.908 52 G HN -0.034 nan 8.290 nan 0.000 0.524 53 V N 0.549 120.282 119.914 -0.301 0.000 2.343 53 V HA -0.063 4.057 4.120 0.001 0.000 0.247 53 V C 2.925 178.919 176.094 -0.166 0.000 1.051 53 V CA 2.114 64.084 62.300 -0.549 0.000 1.036 53 V CB -1.612 30.029 31.823 -0.302 0.000 0.654 53 V HN 0.777 nan 8.190 nan 0.000 0.451 54 G N 1.249 109.984 108.800 -0.109 0.000 2.514 54 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 54 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 54 G C -0.029 174.852 174.900 -0.031 0.000 1.198 54 G CA 1.493 46.566 45.100 -0.044 0.000 0.780 54 G HN 0.546 nan 8.290 nan 0.000 0.565 55 P HA -0.163 nan 4.420 nan 0.000 0.215 55 P C 1.364 178.667 177.300 0.005 0.000 1.157 55 P CA 1.288 64.380 63.100 -0.013 0.000 0.874 55 P CB -0.117 31.589 31.700 0.011 0.000 0.790 56 W N 1.270 122.460 121.300 -0.182 0.000 2.315 56 W HA -0.212 4.449 4.660 0.001 0.000 0.323 56 W C 2.234 178.657 176.519 -0.161 0.000 1.233 56 W CA 1.918 59.142 57.345 -0.200 0.000 1.267 56 W CB -0.759 28.441 29.460 -0.433 0.000 1.160 56 W HN -0.210 nan 8.180 nan 0.000 0.474 57 K N -0.247 120.172 120.400 0.032 0.000 2.001 57 K HA -0.247 4.074 4.320 0.001 0.000 0.214 57 K C 2.050 178.555 176.600 -0.159 0.000 1.050 57 K CA 2.310 58.565 56.287 -0.054 0.000 0.934 57 K CB -0.947 31.690 32.500 0.227 0.000 0.718 57 K HN 0.268 nan 8.250 nan 0.000 0.443 58 L N 0.314 121.529 121.223 -0.013 0.000 2.131 58 L HA -0.188 4.153 4.340 0.001 0.000 0.210 58 L C 2.688 179.482 176.870 -0.127 0.000 1.092 58 L CA 1.077 55.924 54.840 0.011 0.000 0.759 58 L CB -0.359 41.761 42.059 0.101 0.000 0.903 58 L HN 0.212 nan 8.230 nan 0.000 0.435 59 R N -0.620 119.747 120.500 -0.222 0.000 2.075 59 R HA -0.153 4.187 4.340 0.001 0.000 0.232 59 R C 2.452 178.484 176.300 -0.448 0.000 1.126 59 R CA 1.755 57.691 56.100 -0.272 0.000 0.963 59 R CB -0.310 29.832 30.300 -0.264 0.000 0.858 59 R HN 0.395 nan 8.270 nan 0.000 0.435 60 C N 0.383 119.218 119.300 -0.776 0.000 2.446 60 C HA -0.041 4.420 4.460 0.001 0.000 0.277 60 C C 2.567 176.974 174.990 -0.973 0.000 1.275 60 C CA 0.475 58.785 59.018 -1.180 0.000 1.727 60 C CB -0.851 25.668 27.740 -2.035 0.000 2.010 60 C HN 0.485 nan 8.230 nan 0.000 0.486 61 L N 0.978 121.848 121.223 -0.588 0.000 2.017 61 L HA -0.147 4.194 4.340 0.001 0.000 0.208 61 L C 2.909 179.794 176.870 0.025 0.000 1.073 61 L CA 1.702 56.456 54.840 -0.143 0.000 0.745 61 L CB -0.839 41.246 42.059 0.044 0.000 0.894 61 L HN 0.332 nan 8.230 nan 0.000 0.432 62 A N -0.303 122.490 122.820 -0.046 0.000 1.865 62 A HA -0.274 4.047 4.320 0.001 0.000 0.217 62 A C 2.205 179.768 177.584 -0.035 0.000 1.191 62 A CA 1.796 53.836 52.037 0.004 0.000 0.623 62 A CB -0.633 18.351 19.000 -0.026 0.000 0.826 62 A HN 0.499 nan 8.150 nan 0.000 0.444 63 Q N -0.863 118.858 119.800 -0.131 0.000 2.096 63 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 63 Q C 2.232 178.122 176.000 -0.182 0.000 0.982 63 Q CA 1.978 57.702 55.803 -0.131 0.000 0.850 63 Q CB -0.604 28.041 28.738 -0.155 0.000 0.901 63 Q HN 0.691 nan 8.270 nan 0.000 0.422 64 T N 0.959 115.337 114.554 -0.292 0.000 2.595 64 T HA -0.164 4.186 4.350 0.001 0.000 0.264 64 T C 1.501 175.833 174.700 -0.614 0.000 1.058 64 T CA 1.513 63.272 62.100 -0.569 0.000 1.166 64 T CB -0.506 67.967 68.868 -0.659 0.000 0.863 64 T HN 0.194 nan 8.240 nan 0.000 0.415 65 F N 1.601 121.297 119.950 -0.423 0.000 2.202 65 F HA -0.003 4.524 4.527 0.001 0.000 0.301 65 F C 2.645 178.238 175.800 -0.345 0.000 1.082 65 F CA 0.694 58.395 58.000 -0.498 0.000 1.313 65 F CB -0.631 38.057 39.000 -0.519 0.000 1.024 65 F HN 0.140 nan 8.300 nan 0.000 0.495 66 A N 0.040 122.862 122.820 0.002 0.000 2.019 66 A HA -0.207 4.113 4.320 0.001 0.000 0.219 66 A C 2.248 179.841 177.584 0.015 0.000 1.164 66 A CA 1.977 54.044 52.037 0.050 0.000 0.644 66 A CB -1.444 17.572 19.000 0.028 0.000 0.805 66 A HN 0.436 nan 8.150 nan 0.000 0.449 67 T N -3.488 111.027 114.554 -0.065 0.000 2.977 67 T HA 0.200 4.550 4.350 0.001 0.000 0.271 67 T C 1.655 176.357 174.700 0.004 0.000 1.105 67 T CA 1.355 63.438 62.100 -0.028 0.000 1.116 67 T CB -0.710 68.128 68.868 -0.049 0.000 0.878 67 T HN 1.752 nan 8.240 nan 0.000 0.509 68 G N 1.078 109.873 108.800 -0.009 0.000 2.168 68 G HA2 -0.309 3.651 3.960 0.001 0.000 0.263 68 G HA3 -0.309 3.651 3.960 0.001 0.000 0.263 68 G C 0.589 175.501 174.900 0.020 0.000 0.977 68 G CA 0.550 45.683 45.100 0.054 0.000 0.659 68 G HN 0.612 nan 8.290 nan 0.000 0.533 69 E N -0.924 119.256 120.200 -0.033 0.000 2.385 69 E HA 0.199 4.549 4.350 0.001 0.000 0.194 69 E C 0.827 177.342 176.600 -0.142 0.000 1.013 69 E CA 0.500 56.906 56.400 0.010 0.000 0.866 69 E CB 0.452 30.252 29.700 0.167 0.000 0.832 69 E HN 0.357 nan 8.360 nan 0.000 0.500 70 V N 2.533 122.272 119.914 -0.291 0.000 2.258 70 V HA 0.151 4.271 4.120 0.001 0.000 0.258 70 V C -0.261 175.874 176.094 0.069 0.000 1.121 70 V CA -0.356 61.775 62.300 -0.281 0.000 0.942 70 V CB 0.104 31.583 31.823 -0.573 0.000 1.170 70 V HN 0.104 nan 8.190 nan 0.000 0.487 71 S N 2.151 117.911 115.700 0.099 0.000 2.595 71 S HA 1.027 5.498 4.470 0.001 0.000 0.281 71 S C -0.175 174.355 174.600 -0.116 0.000 1.117 71 S CA -0.167 57.929 58.200 -0.174 0.000 0.873 71 S CB 2.781 65.927 63.200 -0.090 0.000 1.108 71 S HN 1.024 nan 8.310 nan 0.000 0.477 72 G N 0.374 108.887 108.800 -0.478 0.000 2.356 72 G HA2 0.413 4.373 3.960 0.001 0.000 0.281 72 G HA3 0.413 4.373 3.960 0.001 0.000 0.281 72 G C -0.414 174.439 174.900 -0.079 0.000 1.246 72 G CA -0.388 44.688 45.100 -0.041 0.000 0.889 72 G HN 0.736 nan 8.290 nan 0.000 0.486 73 R N -1.127 119.472 120.500 0.165 0.000 2.225 73 R HA 0.301 4.642 4.340 0.001 0.000 0.194 73 R C 0.774 177.241 176.300 0.279 0.000 0.949 73 R CA 1.277 57.468 56.100 0.152 0.000 1.088 73 R CB 0.352 30.707 30.300 0.093 0.000 1.106 73 R HN 0.664 nan 8.270 nan 0.000 0.566 74 T N -0.018 114.725 114.554 0.315 0.000 2.856 74 T HA 0.556 4.906 4.350 0.001 0.000 0.283 74 T C -0.997 173.797 174.700 0.158 0.000 1.008 74 T CA -0.665 61.566 62.100 0.219 0.000 0.997 74 T CB 1.495 70.433 68.868 0.118 0.000 0.992 74 T HN 0.104 nan 8.240 nan 0.000 0.454 75 L N 4.210 125.429 121.223 -0.006 0.000 2.434 75 L HA 0.737 5.077 4.340 0.001 0.000 0.260 75 L C -1.684 175.110 176.870 -0.126 0.000 0.983 75 L CA -1.136 53.569 54.840 -0.225 0.000 0.820 75 L CB 1.934 43.629 42.059 -0.606 0.000 1.361 75 L HN 0.747 nan 8.230 nan 0.000 0.410 76 I N 2.374 122.869 120.570 -0.124 0.000 2.498 76 I HA 0.310 4.481 4.170 0.001 0.000 0.290 76 I C -1.320 174.740 176.117 -0.095 0.000 1.032 76 I CA -0.512 60.738 61.300 -0.083 0.000 1.073 76 I CB 2.077 40.047 38.000 -0.050 0.000 1.251 76 I HN 0.494 nan 8.210 nan 0.000 0.426 77 D N 6.831 127.176 120.400 -0.093 0.000 2.280 77 D HA 0.482 5.123 4.640 0.001 0.000 0.236 77 D C -0.723 175.526 176.300 -0.085 0.000 1.082 77 D CA -0.159 53.779 54.000 -0.104 0.000 0.834 77 D CB 1.026 41.748 40.800 -0.130 0.000 1.100 77 D HN 0.277 nan 8.370 nan 0.000 0.486 78 I N 3.168 123.690 120.570 -0.079 0.000 2.315 78 I HA 0.382 4.552 4.170 0.001 0.000 0.291 78 I C 1.162 177.235 176.117 -0.072 0.000 1.006 78 I CA -0.656 60.602 61.300 -0.069 0.000 1.265 78 I CB 1.585 39.547 38.000 -0.062 0.000 1.387 78 I HN 0.701 nan 8.210 nan 0.000 0.475 79 G N 4.087 112.841 108.800 -0.077 0.000 2.351 79 G HA2 -0.257 3.703 3.960 0.001 0.000 0.297 79 G HA3 -0.257 3.703 3.960 0.001 0.000 0.297 79 G C 0.737 175.593 174.900 -0.074 0.000 1.054 79 G CA 0.450 45.497 45.100 -0.089 0.000 1.123 79 G HN 0.681 nan 8.290 nan 0.000 0.512 80 S N -0.260 115.390 115.700 -0.084 0.000 2.399 80 S HA 0.243 4.714 4.470 0.001 0.000 0.231 80 S C 2.408 176.966 174.600 -0.071 0.000 1.022 80 S CA 1.445 59.584 58.200 -0.102 0.000 0.983 80 S CB -0.394 62.738 63.200 -0.114 0.000 0.803 80 S HN 2.464 nan 8.310 nan 0.000 0.480 81 G N 1.928 110.688 108.800 -0.066 0.000 2.552 81 G HA2 -0.247 3.714 3.960 0.001 0.000 0.265 81 G HA3 -0.247 3.714 3.960 0.001 0.000 0.265 81 G C -2.426 172.485 174.900 0.019 0.000 1.234 81 G CA 0.055 45.130 45.100 -0.042 0.000 0.944 81 G HN 0.329 nan 8.290 nan 0.000 0.568 82 P HA 0.210 nan 4.420 nan 0.000 0.263 82 P C 0.550 177.883 177.300 0.055 0.000 1.448 82 P CA 1.234 64.401 63.100 0.111 0.000 0.983 82 P CB 0.165 31.977 31.700 0.187 0.000 1.481 83 T N -2.461 112.045 114.554 -0.081 0.000 2.945 83 T HA 0.447 4.798 4.350 0.001 0.000 0.286 83 T C 0.859 175.086 174.700 -0.787 0.000 1.025 83 T CA -0.528 61.320 62.100 -0.420 0.000 1.039 83 T CB 1.851 70.494 68.868 -0.375 0.000 1.068 83 T HN -0.138 nan 8.240 nan 0.000 0.497 84 V N -0.703 118.318 119.914 -1.489 0.000 3.451 84 V HA 0.217 4.338 4.120 0.001 0.000 0.288 84 V C 1.722 177.174 176.094 -1.069 0.000 1.502 84 V CA 0.233 61.803 62.300 -1.217 0.000 1.026 84 V CB -1.744 29.208 31.823 -1.451 0.000 0.840 84 V HN 0.946 nan 8.190 nan 0.000 0.437 85 Y N 2.887 122.479 120.300 -1.180 0.000 2.256 85 Y HA -0.155 4.395 4.550 0.001 0.000 0.288 85 Y C 2.097 177.825 175.900 -0.287 0.000 1.155 85 Y CA 1.953 59.691 58.100 -0.602 0.000 1.203 85 Y CB -1.007 37.143 38.460 -0.515 0.000 0.980 85 Y HN 0.414 nan 8.280 nan 0.000 0.530 86 Q N 0.871 119.890 119.800 -1.302 0.000 2.500 86 Q HA 0.074 4.415 4.340 0.001 0.000 0.213 86 Q C 1.399 177.185 176.000 -0.357 0.000 0.974 86 Q CA 1.388 56.734 55.803 -0.762 0.000 0.918 86 Q CB -0.286 27.968 28.738 -0.807 0.000 0.980 86 Q HN 0.621 nan 8.270 nan 0.000 0.505 87 L N -1.081 119.926 121.223 -0.360 0.000 2.731 87 L HA 0.116 4.456 4.340 0.001 0.000 0.240 87 L C 1.035 177.785 176.870 -0.199 0.000 1.120 87 L CA -0.281 54.412 54.840 -0.244 0.000 0.913 87 L CB 0.074 42.001 42.059 -0.221 0.000 1.213 87 L HN 0.169 nan 8.230 nan 0.000 0.515 88 L N 0.204 121.327 121.223 -0.166 0.000 1.997 88 L HA -0.267 4.073 4.340 0.001 0.000 0.216 88 L C 2.479 179.293 176.870 -0.094 0.000 1.074 88 L CA 1.964 56.764 54.840 -0.067 0.000 0.763 88 L CB -0.891 41.180 42.059 0.020 0.000 0.890 88 L HN 0.166 nan 8.230 nan 0.000 0.434 89 S N -1.398 114.203 115.700 -0.164 0.000 2.470 89 S HA 0.084 4.555 4.470 0.001 0.000 0.225 89 S C 1.986 176.206 174.600 -0.634 0.000 1.006 89 S CA 0.584 58.631 58.200 -0.254 0.000 0.934 89 S CB -0.041 63.062 63.200 -0.161 0.000 0.778 89 S HN 0.501 nan 8.310 nan 0.000 0.517 90 A N 1.420 123.755 122.820 -0.809 0.000 1.873 90 A HA -0.147 4.173 4.320 0.001 0.000 0.215 90 A C 2.483 179.922 177.584 -0.242 0.000 1.186 90 A CA 1.520 52.955 52.037 -1.005 0.000 0.616 90 A CB -1.522 17.172 19.000 -0.509 0.000 0.823 90 A HN 0.794 nan 8.150 nan 0.000 0.442 91 C N -0.645 118.583 119.300 -0.120 0.000 2.398 91 C HA -0.117 4.343 4.460 0.001 0.000 0.282 91 C C 2.624 177.633 174.990 0.032 0.000 1.275 91 C CA 1.098 60.123 59.018 0.011 0.000 1.797 91 C CB -1.935 25.809 27.740 0.006 0.000 1.991 91 C HN 0.448 nan 8.230 nan 0.000 0.505 92 S N 0.435 116.132 115.700 -0.004 0.000 2.442 92 S HA -0.130 4.341 4.470 0.001 0.000 0.236 92 S C 1.142 175.629 174.600 -0.188 0.000 1.007 92 S CA 1.798 59.955 58.200 -0.070 0.000 0.965 92 S CB -0.480 62.674 63.200 -0.076 0.000 0.773 92 S HN 0.905 nan 8.310 nan 0.000 0.504 93 H N -1.279 117.752 119.070 -0.065 0.000 2.755 93 H HA 0.424 4.981 4.556 0.001 0.000 0.273 93 H C -0.849 174.152 175.328 -0.546 0.000 1.055 93 H CA -0.293 55.623 56.048 -0.220 0.000 1.191 93 H CB 0.295 29.952 29.762 -0.176 0.000 1.536 93 H HN 0.211 nan 8.280 nan 0.000 0.529 94 F N 0.580 120.582 119.950 0.088 0.000 2.562 94 F HA 0.199 4.727 4.527 0.001 0.000 0.319 94 F C 0.987 176.804 175.800 0.027 0.000 1.154 94 F CA -1.136 56.904 58.000 0.067 0.000 0.931 94 F CB 1.728 40.776 39.000 0.080 0.000 1.198 94 F HN 0.104 nan 8.300 nan 0.000 0.444 95 E N 0.217 120.497 120.200 0.133 0.000 2.208 95 E HA -0.114 4.237 4.350 0.001 0.000 0.193 95 E C -0.154 176.500 176.600 0.091 0.000 0.988 95 E CA 0.785 57.233 56.400 0.081 0.000 0.828 95 E CB 0.476 30.199 29.700 0.038 0.000 0.763 95 E HN 0.471 nan 8.360 nan 0.000 0.478 96 D N 0.954 121.429 120.400 0.125 0.000 2.453 96 D HA 0.283 4.923 4.640 0.001 0.000 0.238 96 D C -1.005 175.351 176.300 0.093 0.000 1.088 96 D CA -0.467 53.588 54.000 0.092 0.000 0.854 96 D CB 0.835 41.683 40.800 0.080 0.000 1.076 96 D HN 0.075 nan 8.370 nan 0.000 0.533 97 I N 2.538 123.143 120.570 0.059 0.000 2.433 97 I HA 0.202 4.372 4.170 0.001 0.000 0.292 97 I C -0.107 176.013 176.117 0.006 0.000 1.001 97 I CA -0.526 60.789 61.300 0.025 0.000 1.119 97 I CB 2.263 40.274 38.000 0.019 0.000 1.289 97 I HN 0.151 nan 8.210 nan 0.000 0.438 98 T N 7.030 121.575 114.554 -0.015 0.000 2.786 98 T HA 0.548 4.898 4.350 0.001 0.000 0.283 98 T C -0.143 174.536 174.700 -0.036 0.000 0.992 98 T CA -0.581 61.508 62.100 -0.017 0.000 0.954 98 T CB 1.113 69.974 68.868 -0.013 0.000 0.934 98 T HN 0.356 nan 8.240 nan 0.000 0.440 99 M N 3.061 122.642 119.600 -0.031 0.000 2.423 99 M HA 0.580 5.061 4.480 0.001 0.000 0.335 99 M C 0.318 176.593 176.300 -0.041 0.000 1.177 99 M CA -0.740 54.531 55.300 -0.048 0.000 1.038 99 M CB 1.959 34.532 32.600 -0.045 0.000 1.641 99 M HN 0.765 nan 8.290 nan 0.000 0.455 100 T N -1.447 113.076 114.554 -0.052 0.000 2.864 100 T HA 0.763 5.114 4.350 0.001 0.000 0.299 100 T C -1.638 173.031 174.700 -0.053 0.000 1.166 100 T CA -0.779 61.294 62.100 -0.045 0.000 1.007 100 T CB 2.715 71.558 68.868 -0.041 0.000 1.219 100 T HN 0.732 nan 8.240 nan 0.000 0.506 101 D N -0.650 119.724 120.400 -0.045 0.000 2.721 101 D HA 0.272 4.913 4.640 0.001 0.000 0.221 101 D C -0.113 176.170 176.300 -0.028 0.000 1.208 101 D CA -0.626 53.344 54.000 -0.051 0.000 0.755 101 D CB 1.133 41.890 40.800 -0.073 0.000 1.732 101 D HN 0.413 nan 8.370 nan 0.000 0.490 102 F N 2.988 122.824 119.950 -0.190 0.000 2.095 102 F HA 0.190 4.718 4.527 0.001 0.000 0.298 102 F C 0.218 175.937 175.800 -0.135 0.000 1.104 102 F CA 1.162 59.056 58.000 -0.177 0.000 1.232 102 F CB 0.084 38.929 39.000 -0.259 0.000 0.987 102 F HN 0.355 nan 8.300 nan 0.000 0.475 103 L N 1.144 122.259 121.223 -0.181 0.000 2.331 103 L HA 0.104 4.444 4.340 0.001 0.000 0.278 103 L C 1.579 178.369 176.870 -0.133 0.000 1.106 103 L CA -0.004 54.714 54.840 -0.204 0.000 0.824 103 L CB 1.192 43.203 42.059 -0.081 0.000 1.142 103 L HN 0.159 nan 8.230 nan 0.000 0.443 104 E N 2.434 122.556 120.200 -0.129 0.000 2.072 104 E HA -0.180 4.171 4.350 0.001 0.000 0.191 104 E C 1.780 178.377 176.600 -0.006 0.000 0.985 104 E CA 1.561 57.921 56.400 -0.067 0.000 0.801 104 E CB 0.210 29.872 29.700 -0.064 0.000 0.750 104 E HN 0.631 nan 8.360 nan 0.000 0.452 105 V N 0.582 120.511 119.914 0.025 0.000 2.278 105 V HA -0.333 3.788 4.120 0.001 0.000 0.251 105 V C 1.952 178.104 176.094 0.096 0.000 1.062 105 V CA 2.219 64.566 62.300 0.079 0.000 1.038 105 V CB -1.036 30.868 31.823 0.135 0.000 0.646 105 V HN 0.221 nan 8.190 nan 0.000 0.447 106 N N 0.736 119.488 118.700 0.086 0.000 2.080 106 N HA -0.098 4.642 4.740 0.001 0.000 0.189 106 N C 2.024 177.570 175.510 0.060 0.000 1.036 106 N CA 1.981 55.084 53.050 0.089 0.000 0.846 106 N CB -0.521 37.989 38.487 0.038 0.000 1.015 106 N HN 0.538 nan 8.380 nan 0.000 0.423 107 R N 0.948 121.461 120.500 0.023 0.000 2.154 107 R HA -0.139 4.202 4.340 0.001 0.000 0.248 107 R C 2.091 178.421 176.300 0.050 0.000 1.155 107 R CA 1.307 57.420 56.100 0.022 0.000 0.979 107 R CB -0.187 30.111 30.300 -0.004 0.000 0.869 107 R HN 0.483 nan 8.270 nan 0.000 0.452 108 Q N -0.284 119.550 119.800 0.057 0.000 2.137 108 Q HA -0.161 4.179 4.340 0.001 0.000 0.198 108 Q C 1.919 177.983 176.000 0.107 0.000 0.960 108 Q CA 1.039 56.885 55.803 0.073 0.000 0.847 108 Q CB 0.061 28.837 28.738 0.064 0.000 0.915 108 Q HN 0.163 nan 8.270 nan 0.000 0.448 109 E N 1.087 121.360 120.200 0.122 0.000 2.153 109 E HA -0.140 4.210 4.350 0.001 0.000 0.194 109 E C 1.694 178.415 176.600 0.201 0.000 0.988 109 E CA 0.954 57.451 56.400 0.162 0.000 0.811 109 E CB -0.157 29.642 29.700 0.164 0.000 0.746 109 E HN 0.281 nan 8.360 nan 0.000 0.466 110 L N -0.574 120.747 121.223 0.164 0.000 2.005 110 L HA -0.048 4.293 4.340 0.001 0.000 0.207 110 L C 2.487 179.500 176.870 0.238 0.000 1.072 110 L CA 1.214 56.169 54.840 0.191 0.000 0.744 110 L CB -1.009 41.113 42.059 0.105 0.000 0.895 110 L HN 0.352 nan 8.230 nan 0.000 0.433 111 G N -0.001 108.895 108.800 0.160 0.000 2.547 111 G HA2 -0.324 3.637 3.960 0.001 0.000 0.221 111 G HA3 -0.324 3.637 3.960 0.001 0.000 0.221 111 G C 1.690 176.683 174.900 0.155 0.000 1.140 111 G CA 0.935 46.115 45.100 0.134 0.000 0.760 111 G HN 0.310 nan 8.290 nan 0.000 0.583 112 R N -1.379 119.231 120.500 0.183 0.000 2.103 112 R HA -0.150 4.191 4.340 0.001 0.000 0.242 112 R C 2.288 178.728 176.300 0.233 0.000 1.142 112 R CA 1.577 57.788 56.100 0.185 0.000 0.960 112 R CB -0.385 30.038 30.300 0.205 0.000 0.858 112 R HN 0.590 nan 8.270 nan 0.000 0.439 113 W N 0.673 122.061 121.300 0.147 0.000 2.443 113 W HA -0.049 4.612 4.660 0.001 0.000 0.296 113 W C 1.542 178.134 176.519 0.121 0.000 1.202 113 W CA 0.676 58.127 57.345 0.177 0.000 1.312 113 W CB 0.002 29.618 29.460 0.261 0.000 1.120 113 W HN -0.083 nan 8.180 nan 0.000 0.536 114 L N 0.321 121.666 121.223 0.204 0.000 2.046 114 L HA -0.184 4.156 4.340 0.001 0.000 0.208 114 L C 1.894 178.702 176.870 -0.102 0.000 1.077 114 L CA 1.807 56.652 54.840 0.009 0.000 0.747 114 L CB -1.792 40.340 42.059 0.122 0.000 0.896 114 L HN 0.077 nan 8.230 nan 0.000 0.432 115 Q N -0.431 119.350 119.800 -0.032 0.000 2.320 115 Q HA 0.052 4.392 4.340 0.001 0.000 0.201 115 Q C -0.087 175.879 176.000 -0.057 0.000 0.910 115 Q CA -0.103 55.676 55.803 -0.040 0.000 0.946 115 Q CB 0.120 28.859 28.738 0.002 0.000 1.062 115 Q HN 0.354 nan 8.270 nan 0.000 0.503 116 E N 0.047 120.190 120.200 -0.095 0.000 2.389 116 E HA -0.239 4.111 4.350 0.001 0.000 0.243 116 E C -0.759 175.838 176.600 -0.006 0.000 1.154 116 E CA 0.347 56.698 56.400 -0.082 0.000 0.723 116 E CB -1.211 28.423 29.700 -0.110 0.000 1.261 116 E HN 0.478 nan 8.360 nan 0.000 0.390 117 E N 0.266 120.486 120.200 0.034 0.000 2.369 117 E HA 0.207 4.558 4.350 0.001 0.000 0.255 117 E C -2.204 174.435 176.600 0.065 0.000 1.172 117 E CA -1.725 54.704 56.400 0.050 0.000 0.932 117 E CB 0.443 30.182 29.700 0.065 0.000 1.040 117 E HN -0.036 nan 8.360 nan 0.000 0.454 118 P HA 0.078 nan 4.420 nan 0.000 0.271 118 P C 0.177 177.524 177.300 0.079 0.000 1.216 118 P CA 0.567 63.702 63.100 0.059 0.000 0.771 118 P CB 0.672 32.400 31.700 0.045 0.000 0.864 119 G N 1.522 110.370 108.800 0.081 0.000 2.179 119 G HA2 -0.193 3.768 3.960 0.001 0.000 0.260 119 G HA3 -0.193 3.768 3.960 0.001 0.000 0.260 119 G C 0.554 175.540 174.900 0.143 0.000 0.977 119 G CA 0.022 45.179 45.100 0.096 0.000 0.641 119 G HN 0.845 nan 8.290 nan 0.000 0.533 120 A N -0.401 122.523 122.820 0.174 0.000 2.475 120 A HA 0.525 4.845 4.320 0.001 0.000 0.239 120 A C 0.282 178.045 177.584 0.298 0.000 1.087 120 A CA 0.469 52.675 52.037 0.281 0.000 0.779 120 A CB 0.204 19.400 19.000 0.328 0.000 1.036 120 A HN 1.353 nan 8.150 nan 0.000 0.506 121 F N 0.675 120.754 119.950 0.215 0.000 2.389 121 F HA 0.365 4.892 4.527 0.001 0.000 0.337 121 F C 0.555 176.352 175.800 -0.004 0.000 1.112 121 F CA -0.549 57.449 58.000 -0.003 0.000 1.192 121 F CB 0.662 39.562 39.000 -0.166 0.000 1.185 121 F HN 0.609 nan 8.300 nan 0.000 0.552 122 N N 4.678 122.778 118.700 -0.999 0.000 2.437 122 N HA 0.096 4.837 4.740 0.001 0.000 0.243 122 N C -0.784 174.276 175.510 -0.749 0.000 1.041 122 N CA -0.304 52.388 53.050 -0.596 0.000 0.940 122 N CB 0.102 38.300 38.487 -0.482 0.000 1.133 122 N HN 0.629 nan 8.380 nan 0.000 0.506 123 W N 2.399 123.697 121.300 -0.003 0.000 3.330 123 W HA 0.253 4.913 4.660 0.001 0.000 0.348 123 W C 1.724 178.313 176.519 0.115 0.000 1.205 123 W CA -0.410 56.992 57.345 0.095 0.000 1.841 123 W CB 0.148 29.590 29.460 -0.030 0.000 1.084 123 W HN 0.474 nan 8.180 nan 0.000 0.665 124 S N 0.900 116.631 115.700 0.051 0.000 2.368 124 S HA -0.284 4.187 4.470 0.001 0.000 0.226 124 S C 2.082 176.563 174.600 -0.199 0.000 1.044 124 S CA 1.553 59.572 58.200 -0.302 0.000 1.062 124 S CB -0.355 62.454 63.200 -0.650 0.000 0.931 124 S HN 0.169 nan 8.310 nan 0.000 0.440 125 M N -0.038 119.489 119.600 -0.122 0.000 2.106 125 M HA -0.130 4.350 4.480 0.001 0.000 0.259 125 M C 1.915 178.193 176.300 -0.036 0.000 1.068 125 M CA 1.620 56.851 55.300 -0.115 0.000 1.100 125 M CB -1.490 30.970 32.600 -0.234 0.000 1.351 125 M HN 0.381 nan 8.290 nan 0.000 0.404 126 Y N 0.049 120.431 120.300 0.136 0.000 2.220 126 Y HA -0.087 4.464 4.550 0.001 0.000 0.291 126 Y C 2.760 178.791 175.900 0.219 0.000 1.129 126 Y CA 1.464 59.695 58.100 0.219 0.000 1.161 126 Y CB -0.786 37.908 38.460 0.391 0.000 0.997 126 Y HN 0.227 nan 8.280 nan 0.000 0.522 127 S N -0.005 115.920 115.700 0.375 0.000 2.353 127 S HA -0.275 4.196 4.470 0.001 0.000 0.222 127 S C 1.905 176.671 174.600 0.277 0.000 1.035 127 S CA 1.608 60.012 58.200 0.340 0.000 1.025 127 S CB -0.484 62.988 63.200 0.454 0.000 0.902 127 S HN 0.494 nan 8.310 nan 0.000 0.440 128 Q N 0.155 120.063 119.800 0.181 0.000 2.014 128 Q HA -0.205 4.135 4.340 0.001 0.000 0.207 128 Q C 2.082 178.131 176.000 0.082 0.000 0.993 128 Q CA 1.964 57.837 55.803 0.117 0.000 0.850 128 Q CB -0.324 28.387 28.738 -0.045 0.000 0.916 128 Q HN 0.613 nan 8.270 nan 0.000 0.417 129 H N -0.418 118.662 119.070 0.017 0.000 2.456 129 H HA -0.019 4.537 4.556 0.001 0.000 0.296 129 H C 1.828 177.181 175.328 0.041 0.000 1.079 129 H CA 1.209 57.261 56.048 0.006 0.000 1.322 129 H CB -0.206 29.526 29.762 -0.050 0.000 1.388 129 H HN 0.360 nan 8.280 nan 0.000 0.538 130 A N -0.212 122.719 122.820 0.185 0.000 1.933 130 A HA -0.179 4.142 4.320 0.001 0.000 0.218 130 A C 2.493 180.132 177.584 0.092 0.000 1.175 130 A CA 1.481 53.598 52.037 0.134 0.000 0.628 130 A CB -1.032 18.057 19.000 0.148 0.000 0.814 130 A HN 0.541 nan 8.150 nan 0.000 0.444 131 C N -0.795 118.567 119.300 0.104 0.000 2.429 131 C HA -0.032 4.429 4.460 0.001 0.000 0.277 131 C C 2.640 177.652 174.990 0.035 0.000 1.262 131 C CA 0.916 59.982 59.018 0.080 0.000 1.733 131 C CB -1.493 26.319 27.740 0.121 0.000 2.010 131 C HN 0.629 nan 8.230 nan 0.000 0.483 132 L N 0.597 121.819 121.223 -0.001 0.000 1.970 132 L HA -0.184 4.156 4.340 0.001 0.000 0.212 132 L C 2.450 179.312 176.870 -0.013 0.000 1.071 132 L CA 1.783 56.599 54.840 -0.040 0.000 0.751 132 L CB -0.637 41.341 42.059 -0.134 0.000 0.889 132 L HN 0.342 nan 8.230 nan 0.000 0.432 133 I N -0.432 120.141 120.570 0.004 0.000 2.208 133 I HA -0.290 3.880 4.170 0.001 0.000 0.245 133 I C 2.429 178.552 176.117 0.009 0.000 1.097 133 I CA 1.397 62.701 61.300 0.008 0.000 1.363 133 I CB -0.432 37.576 38.000 0.013 0.000 1.051 133 I HN 0.326 nan 8.210 nan 0.000 0.413 134 E N 0.725 120.936 120.200 0.020 0.000 2.077 134 E HA -0.120 4.230 4.350 0.001 0.000 0.193 134 E C 1.570 178.180 176.600 0.017 0.000 0.989 134 E CA 0.900 57.314 56.400 0.023 0.000 0.800 134 E CB -0.169 29.550 29.700 0.031 0.000 0.746 134 E HN 0.623 nan 8.360 nan 0.000 0.452 135 G N 0.030 108.838 108.800 0.013 0.000 2.160 135 G HA2 -0.350 3.611 3.960 0.001 0.000 0.244 135 G HA3 -0.350 3.611 3.960 0.001 0.000 0.244 135 G C 0.723 175.628 174.900 0.008 0.000 1.022 135 G CA 0.736 45.841 45.100 0.009 0.000 0.741 135 G HN 0.425 nan 8.290 nan 0.000 0.508 136 K N 0.042 120.448 120.400 0.010 0.000 2.437 136 K HA 0.706 5.026 4.320 0.001 0.000 0.205 136 K C 2.342 178.944 176.600 0.003 0.000 1.026 136 K CA 1.193 57.482 56.287 0.004 0.000 1.153 136 K CB -0.334 32.166 32.500 -0.000 0.000 0.863 136 K HN 2.173 nan 8.250 nan 0.000 0.502 137 G N 0.934 109.739 108.800 0.008 0.000 2.233 137 G HA2 -0.331 3.629 3.960 0.001 0.000 0.270 137 G HA3 -0.331 3.629 3.960 0.001 0.000 0.270 137 G C 0.087 174.993 174.900 0.010 0.000 1.011 137 G CA 0.613 45.717 45.100 0.008 0.000 0.762 137 G HN 0.854 nan 8.290 nan 0.000 0.511 138 E N -0.056 120.154 120.200 0.016 0.000 2.366 138 E HA 0.438 4.788 4.350 0.001 0.000 0.266 138 E C 1.248 177.870 176.600 0.038 0.000 1.051 138 E CA -0.384 56.026 56.400 0.016 0.000 0.884 138 E CB 0.386 30.099 29.700 0.021 0.000 1.006 138 E HN 0.631 nan 8.360 nan 0.000 0.417 139 C N 4.410 123.715 119.300 0.009 0.000 2.398 139 C HA 0.393 4.854 4.460 0.001 0.000 0.364 139 C C 1.800 176.818 174.990 0.045 0.000 1.219 139 C CA -0.815 58.206 59.018 0.004 0.000 2.312 139 C CB -0.227 27.437 27.740 -0.127 0.000 2.428 139 C HN 1.075 nan 8.230 nan 0.000 0.564 140 W N 1.079 122.411 121.300 0.052 0.000 2.350 140 W HA -0.108 4.552 4.660 0.001 0.000 0.289 140 W C 1.395 177.969 176.519 0.092 0.000 1.215 140 W CA 1.416 58.814 57.345 0.088 0.000 1.236 140 W CB -1.301 28.228 29.460 0.114 0.000 1.130 140 W HN 0.771 nan 8.180 nan 0.000 0.541 141 Q N 1.210 120.658 119.800 -0.587 0.000 2.096 141 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 141 Q C 1.788 177.686 176.000 -0.170 0.000 0.982 141 Q CA 2.508 58.002 55.803 -0.515 0.000 0.850 141 Q CB -0.597 27.707 28.738 -0.722 0.000 0.901 141 Q HN 0.154 nan 8.270 nan 0.000 0.422 142 D N -0.118 120.203 120.400 -0.132 0.000 2.144 142 D HA -0.130 4.510 4.640 0.001 0.000 0.200 142 D C 1.591 177.896 176.300 0.007 0.000 0.978 142 D CA 1.003 54.967 54.000 -0.061 0.000 0.833 142 D CB -0.086 40.680 40.800 -0.056 0.000 0.961 142 D HN 0.183 nan 8.370 nan 0.000 0.470 143 K N 0.812 121.251 120.400 0.065 0.000 2.057 143 K HA -0.115 4.205 4.320 0.001 0.000 0.206 143 K C 1.826 178.519 176.600 0.155 0.000 1.050 143 K CA 1.069 57.420 56.287 0.108 0.000 0.935 143 K CB 0.144 32.735 32.500 0.152 0.000 0.715 143 K HN 0.069 nan 8.250 nan 0.000 0.439 144 E N -0.528 119.807 120.200 0.226 0.000 2.110 144 E HA -0.222 4.128 4.350 0.001 0.000 0.193 144 E C 2.398 179.048 176.600 0.084 0.000 0.988 144 E CA 1.474 58.048 56.400 0.290 0.000 0.804 144 E CB -0.105 29.830 29.700 0.393 0.000 0.745 144 E HN 0.376 nan 8.360 nan 0.000 0.458 145 R N 1.370 121.877 120.500 0.012 0.000 2.115 145 R HA -0.123 4.217 4.340 0.001 0.000 0.226 145 R C 1.821 178.110 176.300 -0.017 0.000 1.100 145 R CA 1.728 57.800 56.100 -0.046 0.000 0.980 145 R CB -1.124 29.137 30.300 -0.064 0.000 0.875 145 R HN 0.255 nan 8.270 nan 0.000 0.445 146 Q N -0.396 119.412 119.800 0.013 0.000 2.083 146 Q HA -0.064 4.276 4.340 0.001 0.000 0.198 146 Q C 2.183 178.206 176.000 0.038 0.000 0.969 146 Q CA 1.592 57.405 55.803 0.015 0.000 0.838 146 Q CB -0.132 28.614 28.738 0.013 0.000 0.900 146 Q HN 0.473 nan 8.270 nan 0.000 0.436 147 L N 1.120 122.392 121.223 0.082 0.000 1.994 147 L HA -0.166 4.175 4.340 0.001 0.000 0.208 147 L C 2.342 179.278 176.870 0.110 0.000 1.071 147 L CA 1.789 56.698 54.840 0.115 0.000 0.745 147 L CB -0.503 41.685 42.059 0.214 0.000 0.892 147 L HN 0.119 nan 8.230 nan 0.000 0.431 148 R N -0.467 120.083 120.500 0.083 0.000 2.133 148 R HA -0.203 4.137 4.340 0.001 0.000 0.247 148 R C 2.142 178.443 176.300 0.002 0.000 1.151 148 R CA 1.424 57.523 56.100 -0.001 0.000 0.971 148 R CB -0.709 29.490 30.300 -0.168 0.000 0.866 148 R HN 0.592 nan 8.270 nan 0.000 0.447 149 A N 0.855 123.675 122.820 -0.000 0.000 1.929 149 A HA -0.114 4.206 4.320 0.001 0.000 0.216 149 A C 1.928 179.521 177.584 0.015 0.000 1.176 149 A CA 1.010 53.046 52.037 -0.001 0.000 0.628 149 A CB -0.134 18.861 19.000 -0.008 0.000 0.816 149 A HN 0.204 nan 8.150 nan 0.000 0.444 150 R N -0.881 119.637 120.500 0.029 0.000 2.310 150 R HA 0.176 4.516 4.340 0.001 0.000 0.202 150 R C -0.435 175.890 176.300 0.042 0.000 0.933 150 R CA -0.018 56.105 56.100 0.039 0.000 1.054 150 R CB 0.247 30.577 30.300 0.050 0.000 0.985 150 R HN 0.252 nan 8.270 nan 0.000 0.489 151 V N 2.513 122.453 119.914 0.042 0.000 2.372 151 V HA 0.051 4.171 4.120 0.001 0.000 0.261 151 V C 0.688 176.800 176.094 0.031 0.000 1.055 151 V CA 0.009 62.333 62.300 0.040 0.000 0.930 151 V CB 1.170 33.030 31.823 0.062 0.000 1.031 151 V HN 0.136 nan 8.190 nan 0.000 0.479 152 K N 4.533 124.948 120.400 0.025 0.000 2.098 152 K HA 0.128 4.449 4.320 0.001 0.000 0.203 152 K C 0.821 177.431 176.600 0.017 0.000 1.051 152 K CA 0.889 57.188 56.287 0.020 0.000 0.957 152 K CB 0.149 32.661 32.500 0.020 0.000 0.738 152 K HN 0.729 nan 8.250 nan 0.000 0.447 153 R N -0.323 120.186 120.500 0.015 0.000 2.710 153 R HA 0.343 4.684 4.340 0.001 0.000 0.270 153 R C -0.912 175.393 176.300 0.008 0.000 1.021 153 R CA -0.744 55.364 56.100 0.012 0.000 0.889 153 R CB 1.088 31.392 30.300 0.007 0.000 1.243 153 R HN -0.153 nan 8.270 nan 0.000 0.464 154 V N 0.101 120.020 119.914 0.009 0.000 2.293 154 V HA 0.518 4.639 4.120 0.001 0.000 0.275 154 V C -0.191 175.899 176.094 -0.007 0.000 1.021 154 V CA -0.797 61.504 62.300 0.003 0.000 0.815 154 V CB 0.710 32.542 31.823 0.015 0.000 1.025 154 V HN 0.572 nan 8.190 nan 0.000 0.448 155 L N 6.914 128.129 121.223 -0.014 0.000 2.322 155 L HA 0.627 4.967 4.340 0.001 0.000 0.279 155 L C -2.078 174.777 176.870 -0.025 0.000 1.036 155 L CA -1.992 52.838 54.840 -0.017 0.000 0.807 155 L CB 2.346 44.397 42.059 -0.014 0.000 1.226 155 L HN 0.370 nan 8.230 nan 0.000 0.433 156 P HA 0.286 nan 4.420 nan 0.000 0.275 156 P C -0.870 176.423 177.300 -0.013 0.000 1.228 156 P CA -0.067 63.007 63.100 -0.042 0.000 0.786 156 P CB 2.160 33.819 31.700 -0.068 0.000 0.927 157 I N 0.569 121.150 120.570 0.018 0.000 3.093 157 I HA 0.432 4.602 4.170 0.001 0.000 0.308 157 I C -1.903 174.281 176.117 0.112 0.000 1.303 157 I CA -0.732 60.590 61.300 0.037 0.000 0.975 157 I CB 2.838 40.837 38.000 -0.003 0.000 1.286 157 I HN 0.195 nan 8.210 nan 0.000 0.459 158 D N 4.255 124.691 120.400 0.060 0.000 2.478 158 D HA 0.200 4.841 4.640 0.001 0.000 0.240 158 D C 0.487 176.749 176.300 -0.063 0.000 1.364 158 D CA -0.329 53.675 54.000 0.006 0.000 0.987 158 D CB 2.016 42.884 40.800 0.112 0.000 1.328 158 D HN 0.371 nan 8.370 nan 0.000 0.584 159 V N 1.841 121.639 119.914 -0.194 0.000 3.078 159 V HA -0.072 4.049 4.120 0.001 0.000 0.265 159 V C 1.431 177.585 176.094 0.099 0.000 1.122 159 V CA 1.291 63.533 62.300 -0.097 0.000 1.141 159 V CB -1.081 30.629 31.823 -0.188 0.000 0.735 159 V HN 0.531 nan 8.190 nan 0.000 0.498 160 H N -0.586 118.540 119.070 0.093 0.000 2.502 160 H HA 0.146 4.703 4.556 0.001 0.000 0.283 160 H C 0.796 176.261 175.328 0.228 0.000 1.015 160 H CA 0.270 56.411 56.048 0.156 0.000 1.298 160 H CB 0.236 30.008 29.762 0.017 0.000 1.411 160 H HN 0.431 nan 8.280 nan 0.000 0.556 161 Q N 0.808 120.717 119.800 0.182 0.000 2.293 161 Q HA 0.054 4.395 4.340 0.001 0.000 0.251 161 Q C -1.799 173.988 176.000 -0.355 0.000 0.930 161 Q CA -2.061 53.727 55.803 -0.026 0.000 0.893 161 Q CB 0.967 29.703 28.738 -0.004 0.000 1.215 161 Q HN 0.189 nan 8.270 nan 0.000 0.425 162 P HA -0.105 nan 4.420 nan 0.000 0.222 162 P C -0.034 177.058 177.300 -0.347 0.000 1.147 162 P CA 1.516 64.149 63.100 -0.779 0.000 0.790 162 P CB 0.432 31.891 31.700 -0.401 0.000 0.780 163 Q N -0.420 119.263 119.800 -0.196 0.000 2.700 163 Q HA 0.368 4.709 4.340 0.001 0.000 0.249 163 Q C -2.590 173.375 176.000 -0.059 0.000 1.033 163 Q CA -2.325 53.422 55.803 -0.095 0.000 0.804 163 Q CB -0.574 28.124 28.738 -0.066 0.000 1.164 163 Q HN 0.111 nan 8.270 nan 0.000 0.500 164 P HA -0.115 nan 4.420 nan 0.000 0.185 164 P C 0.372 177.671 177.300 -0.001 0.000 0.860 164 P CA 0.256 63.352 63.100 -0.006 0.000 1.176 164 P CB -0.062 31.639 31.700 0.002 0.000 1.233 165 L N 2.068 123.298 121.223 0.011 0.000 4.356 165 L HA -0.220 4.121 4.340 0.001 0.000 0.506 165 L C 0.666 177.539 176.870 0.004 0.000 1.022 165 L CA 1.522 56.373 54.840 0.019 0.000 0.782 165 L CB -1.357 40.728 42.059 0.044 0.000 1.782 165 L HN 0.478 nan 8.230 nan 0.000 0.853 166 G N -1.234 107.563 108.800 -0.005 0.000 3.405 166 G HA2 0.589 4.550 3.960 0.001 0.000 0.318 166 G HA3 0.589 4.550 3.960 0.001 0.000 0.318 166 G C 0.714 175.608 174.900 -0.010 0.000 1.597 166 G CA 0.033 45.128 45.100 -0.007 0.000 1.022 166 G HN 0.536 nan 8.290 nan 0.000 0.506 167 A N 1.456 124.271 122.820 -0.008 0.000 1.840 167 A HA 0.482 4.802 4.320 0.001 0.000 0.214 167 A C 1.657 179.236 177.584 -0.008 0.000 1.198 167 A CA 1.456 53.487 52.037 -0.009 0.000 0.608 167 A CB -0.033 18.963 19.000 -0.007 0.000 0.839 167 A HN 1.373 nan 8.150 nan 0.000 0.443 168 G N -0.205 108.592 108.800 -0.006 0.000 4.142 168 G HA2 0.469 4.430 3.960 0.001 0.000 0.310 168 G HA3 0.469 4.430 3.960 0.001 0.000 0.310 168 G C -0.601 174.297 174.900 -0.003 0.000 1.384 168 G CA -0.044 45.053 45.100 -0.004 0.000 0.838 168 G HN 0.199 nan 8.290 nan 0.000 0.512 169 S N 1.331 117.029 115.700 -0.004 0.000 2.565 169 S HA 0.294 4.765 4.470 0.001 0.000 0.274 169 S C -0.959 173.640 174.600 -0.000 0.000 1.309 169 S CA -0.704 57.494 58.200 -0.003 0.000 1.043 169 S CB 1.834 65.031 63.200 -0.004 0.000 0.939 169 S HN 0.282 nan 8.310 nan 0.000 0.504 170 P HA 0.001 nan 4.420 nan 0.000 0.219 170 P C 0.021 177.324 177.300 0.005 0.000 1.146 170 P CA 0.556 63.658 63.100 0.003 0.000 0.808 170 P CB 0.019 31.721 31.700 0.003 0.000 0.779 171 A N 1.005 123.827 122.820 0.004 0.000 2.567 171 A HA 0.164 4.484 4.320 0.001 0.000 0.240 171 A C -2.077 175.513 177.584 0.010 0.000 1.053 171 A CA -0.629 51.411 52.037 0.006 0.000 0.755 171 A CB -0.990 18.010 19.000 0.000 0.000 0.978 171 A HN 0.086 nan 8.150 nan 0.000 0.507 172 P HA 0.219 nan 4.420 nan 0.000 0.270 172 P C -0.770 176.543 177.300 0.022 0.000 1.242 172 P CA 0.193 63.307 63.100 0.023 0.000 0.768 172 P CB 0.418 32.139 31.700 0.034 0.000 0.820 173 L N 6.001 127.235 121.223 0.018 0.000 2.346 173 L HA 0.533 4.873 4.340 0.001 0.000 0.274 173 L C -1.807 175.074 176.870 0.018 0.000 1.007 173 L CA -1.784 53.065 54.840 0.016 0.000 0.818 173 L CB 1.620 43.684 42.059 0.007 0.000 1.284 173 L HN 0.302 nan 8.230 nan 0.000 0.424 174 P HA 0.402 nan 4.420 nan 0.000 0.293 174 P C -0.545 176.777 177.300 0.036 0.000 1.300 174 P CA -0.429 62.684 63.100 0.021 0.000 0.792 174 P CB 1.613 33.321 31.700 0.015 0.000 0.925 175 A N 2.828 125.668 122.820 0.034 0.000 2.547 175 A HA -0.026 4.294 4.320 0.001 0.000 0.233 175 A C 1.137 178.767 177.584 0.077 0.000 1.067 175 A CA 0.258 52.323 52.037 0.047 0.000 0.763 175 A CB -0.085 18.924 19.000 0.016 0.000 1.007 175 A HN 0.615 nan 8.150 nan 0.000 0.506 176 D N 0.054 120.532 120.400 0.131 0.000 2.317 176 D HA 0.303 4.944 4.640 0.001 0.000 0.211 176 D C 0.589 177.018 176.300 0.216 0.000 0.966 176 D CA 1.749 55.876 54.000 0.212 0.000 0.876 176 D CB 0.178 41.190 40.800 0.352 0.000 0.927 176 D HN 0.778 nan 8.370 nan 0.000 0.519 177 A N -0.197 122.666 122.820 0.071 0.000 2.608 177 A HA 0.637 4.958 4.320 0.001 0.000 0.292 177 A C -1.718 175.809 177.584 -0.095 0.000 1.066 177 A CA -0.624 51.411 52.037 -0.003 0.000 0.676 177 A CB 0.974 19.913 19.000 -0.103 0.000 1.277 177 A HN 0.032 nan 8.150 nan 0.000 0.413 178 L N 0.479 121.670 121.223 -0.053 0.000 2.388 178 L HA 0.797 5.138 4.340 0.001 0.000 0.264 178 L C -1.112 175.710 176.870 -0.081 0.000 0.998 178 L CA -1.114 53.687 54.840 -0.066 0.000 0.817 178 L CB 2.250 44.298 42.059 -0.018 0.000 1.338 178 L HN 0.494 nan 8.230 nan 0.000 0.414 179 V N 1.043 120.903 119.914 -0.091 0.000 2.686 179 V HA 0.590 4.711 4.120 0.001 0.000 0.306 179 V C -0.701 175.339 176.094 -0.090 0.000 1.065 179 V CA -0.395 61.854 62.300 -0.085 0.000 0.894 179 V CB 2.094 33.872 31.823 -0.076 0.000 1.004 179 V HN 0.761 nan 8.190 nan 0.000 0.424 180 S N 3.068 118.714 115.700 -0.090 0.000 2.614 180 S HA 0.852 5.323 4.470 0.001 0.000 0.275 180 S C -0.851 173.693 174.600 -0.094 0.000 1.161 180 S CA 0.051 58.203 58.200 -0.081 0.000 0.969 180 S CB 1.528 64.689 63.200 -0.065 0.000 1.059 180 S HN 1.296 nan 8.310 nan 0.000 0.482 181 A N 3.109 125.895 122.820 -0.057 0.000 2.335 181 A HA 0.772 5.093 4.320 0.001 0.000 0.304 181 A C -0.257 177.399 177.584 0.120 0.000 1.118 181 A CA -0.607 51.389 52.037 -0.068 0.000 0.757 181 A CB -0.209 18.866 19.000 0.124 0.000 1.188 181 A HN 1.387 nan 8.150 nan 0.000 0.460 182 F N 0.398 120.385 119.950 0.062 0.000 3.048 182 F HA -0.296 4.231 4.527 0.001 0.000 0.269 182 F C 1.410 177.270 175.800 0.100 0.000 0.960 182 F CA 0.882 58.934 58.000 0.088 0.000 0.909 182 F CB -1.809 37.259 39.000 0.113 0.000 0.837 182 F HN 0.699 nan 8.300 nan 0.000 0.768 183 C N -0.320 119.084 119.300 0.174 0.000 2.877 183 C HA 0.189 4.650 4.460 0.001 0.000 0.273 183 C C 2.617 177.692 174.990 0.142 0.000 1.717 183 C CA 0.774 59.859 59.018 0.111 0.000 1.786 183 C CB -1.044 26.703 27.740 0.012 0.000 1.687 183 C HN 0.517 nan 8.230 nan 0.000 0.748 184 L N 1.666 122.976 121.223 0.145 0.000 2.011 184 L HA -0.238 4.103 4.340 0.001 0.000 0.225 184 L C 2.395 179.524 176.870 0.432 0.000 1.084 184 L CA 2.672 57.640 54.840 0.214 0.000 0.791 184 L CB -1.398 40.742 42.059 0.136 0.000 0.898 184 L HN 0.527 nan 8.230 nan 0.000 0.440 185 E N 0.436 120.941 120.200 0.509 0.000 2.409 185 E HA -0.080 4.271 4.350 0.001 0.000 0.198 185 E C 1.544 178.327 176.600 0.304 0.000 1.024 185 E CA 0.997 57.594 56.400 0.328 0.000 0.861 185 E CB -0.327 29.465 29.700 0.154 0.000 0.788 185 E HN 0.491 nan 8.360 nan 0.000 0.521 186 A N 0.492 123.520 122.820 0.347 0.000 2.348 186 A HA 0.253 4.574 4.320 0.001 0.000 0.224 186 A C 1.675 179.523 177.584 0.441 0.000 1.227 186 A CA 0.359 52.666 52.037 0.450 0.000 0.885 186 A CB 0.187 19.538 19.000 0.584 0.000 0.933 186 A HN 0.251 nan 8.150 nan 0.000 0.506 187 V N -2.708 117.381 119.914 0.293 0.000 3.432 187 V HA 0.299 4.419 4.120 0.001 0.000 0.298 187 V C 0.363 176.655 176.094 0.329 0.000 1.464 187 V CA 0.600 63.035 62.300 0.226 0.000 1.046 187 V CB -0.306 31.452 31.823 -0.108 0.000 0.887 187 V HN 0.464 nan 8.190 nan 0.000 0.441 188 S N 1.239 117.120 115.700 0.303 0.000 2.473 188 S HA 0.644 5.114 4.470 0.001 0.000 0.307 188 S C -1.563 173.145 174.600 0.181 0.000 1.094 188 S CA -1.173 57.184 58.200 0.262 0.000 1.070 188 S CB 1.854 65.228 63.200 0.290 0.000 1.019 188 S HN 0.247 nan 8.310 nan 0.000 0.480 189 P HA 0.097 nan 4.420 nan 0.000 0.236 189 P C -0.423 176.917 177.300 0.068 0.000 1.177 189 P CA 0.755 63.903 63.100 0.081 0.000 0.773 189 P CB -0.323 31.404 31.700 0.044 0.000 0.878 190 D N -3.074 117.371 120.400 0.076 0.000 2.643 190 D HA 0.108 4.748 4.640 0.001 0.000 0.283 190 D C 0.622 176.974 176.300 0.088 0.000 1.242 190 D CA -0.857 53.179 54.000 0.059 0.000 0.863 190 D CB 0.091 40.915 40.800 0.040 0.000 1.382 190 D HN -0.336 nan 8.370 nan 0.000 0.444 191 L N 0.570 121.830 121.223 0.060 0.000 2.079 191 L HA 0.009 4.349 4.340 0.001 0.000 0.210 191 L C 2.151 179.116 176.870 0.159 0.000 1.081 191 L CA 2.576 57.471 54.840 0.093 0.000 0.752 191 L CB -1.016 41.067 42.059 0.039 0.000 0.896 191 L HN 0.717 nan 8.230 nan 0.000 0.433 192 A N -1.970 120.906 122.820 0.093 0.000 1.897 192 A HA -0.141 4.180 4.320 0.001 0.000 0.215 192 A C 2.357 179.974 177.584 0.055 0.000 1.181 192 A CA 1.664 53.740 52.037 0.065 0.000 0.620 192 A CB -0.782 18.238 19.000 0.033 0.000 0.821 192 A HN 0.484 nan 8.150 nan 0.000 0.443 193 S N -0.604 115.134 115.700 0.064 0.000 2.370 193 S HA -0.171 4.300 4.470 0.001 0.000 0.226 193 S C 1.661 176.304 174.600 0.072 0.000 1.033 193 S CA 1.520 59.744 58.200 0.040 0.000 1.011 193 S CB -0.593 62.636 63.200 0.047 0.000 0.852 193 S HN 0.592 nan 8.310 nan 0.000 0.457 194 F N 2.634 122.585 119.950 0.000 0.000 2.025 194 F HA -0.197 4.331 4.527 0.001 0.000 0.297 194 F C 2.665 178.448 175.800 -0.029 0.000 1.132 194 F CA 1.803 59.805 58.000 0.004 0.000 1.191 194 F CB -0.668 38.340 39.000 0.014 0.000 0.963 194 F HN 0.079 nan 8.300 nan 0.000 0.481 195 Q N 0.475 120.275 119.800 -0.000 0.000 2.077 195 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 195 Q C 2.446 178.336 176.000 -0.184 0.000 0.989 195 Q CA 2.170 57.910 55.803 -0.106 0.000 0.853 195 Q CB -0.427 28.322 28.738 0.019 0.000 0.907 195 Q HN 0.508 nan 8.270 nan 0.000 0.418 196 R N -0.345 120.052 120.500 -0.171 0.000 2.081 196 R HA -0.075 4.266 4.340 0.001 0.000 0.235 196 R C 2.286 178.238 176.300 -0.580 0.000 1.131 196 R CA 1.099 57.028 56.100 -0.284 0.000 0.960 196 R CB -0.386 29.781 30.300 -0.222 0.000 0.856 196 R HN 0.211 nan 8.270 nan 0.000 0.436 197 A N 1.382 123.919 122.820 -0.473 0.000 1.940 197 A HA -0.172 4.149 4.320 0.001 0.000 0.219 197 A C 2.084 179.483 177.584 -0.307 0.000 1.176 197 A CA 1.138 52.923 52.037 -0.419 0.000 0.631 197 A CB -0.442 18.441 19.000 -0.195 0.000 0.814 197 A HN 0.239 nan 8.150 nan 0.000 0.446 198 L N 0.120 121.134 121.223 -0.349 0.000 2.083 198 L HA -0.151 4.190 4.340 0.001 0.000 0.209 198 L C 1.617 178.431 176.870 -0.092 0.000 1.083 198 L CA 2.413 57.100 54.840 -0.255 0.000 0.752 198 L CB -0.689 41.160 42.059 -0.349 0.000 0.899 198 L HN 0.346 nan 8.230 nan 0.000 0.433 199 D N -1.133 119.204 120.400 -0.105 0.000 2.097 199 D HA -0.210 4.431 4.640 0.001 0.000 0.195 199 D C 1.989 178.347 176.300 0.097 0.000 0.989 199 D CA 1.791 55.789 54.000 -0.002 0.000 0.827 199 D CB -0.336 40.469 40.800 0.008 0.000 0.966 199 D HN 0.595 nan 8.370 nan 0.000 0.456 200 H N 0.802 119.853 119.070 -0.032 0.000 2.289 200 H HA -0.115 4.442 4.556 0.001 0.000 0.296 200 H C 2.508 177.821 175.328 -0.025 0.000 1.091 200 H CA 1.296 57.329 56.048 -0.025 0.000 1.274 200 H CB -0.141 29.608 29.762 -0.022 0.000 1.364 200 H HN 0.242 nan 8.280 nan 0.000 0.490 201 I N -0.820 119.812 120.570 0.102 0.000 2.315 201 I HA -0.148 4.022 4.170 0.001 0.000 0.248 201 I C 1.989 178.138 176.117 0.054 0.000 1.117 201 I CA 1.459 62.787 61.300 0.047 0.000 1.404 201 I CB -0.593 37.411 38.000 0.006 0.000 1.071 201 I HN 0.029 nan 8.210 nan 0.000 0.419 202 T N 1.536 116.134 114.554 0.074 0.000 2.778 202 T HA -0.190 4.161 4.350 0.001 0.000 0.269 202 T C 1.954 176.661 174.700 0.011 0.000 1.050 202 T CA 2.414 64.561 62.100 0.079 0.000 1.137 202 T CB -0.763 68.129 68.868 0.041 0.000 0.860 202 T HN 0.745 nan 8.240 nan 0.000 0.468 203 T N 1.073 115.633 114.554 0.010 0.000 2.881 203 T HA 0.009 4.359 4.350 0.001 0.000 0.270 203 T C 1.870 176.568 174.700 -0.004 0.000 1.068 203 T CA 0.766 62.861 62.100 -0.008 0.000 1.131 203 T CB -0.680 68.186 68.868 -0.005 0.000 0.871 203 T HN 0.330 nan 8.240 nan 0.000 0.479 204 L N -0.236 120.992 121.223 0.008 0.000 2.465 204 L HA 0.281 4.621 4.340 0.001 0.000 0.224 204 L C 0.853 177.731 176.870 0.013 0.000 1.145 204 L CA 0.092 54.937 54.840 0.008 0.000 0.834 204 L CB -0.364 41.700 42.059 0.009 0.000 0.944 204 L HN 0.269 nan 8.230 nan 0.000 0.451 205 L N 0.402 121.635 121.223 0.018 0.000 2.275 205 L HA 0.287 4.627 4.340 0.001 0.000 0.288 205 L C 0.533 177.406 176.870 0.005 0.000 1.046 205 L CA -0.212 54.644 54.840 0.027 0.000 0.805 205 L CB 0.834 42.931 42.059 0.064 0.000 1.193 205 L HN 0.015 nan 8.230 nan 0.000 0.426 206 R N 5.665 126.177 120.500 0.019 0.000 2.585 206 R HA 0.131 4.471 4.340 0.001 0.000 0.275 206 R C -2.217 174.075 176.300 -0.014 0.000 1.018 206 R CA -1.055 55.051 56.100 0.011 0.000 1.072 206 R CB 0.350 30.673 30.300 0.039 0.000 0.953 206 R HN 0.479 nan 8.270 nan 0.000 0.419 207 P HA 0.019 nan 4.420 nan 0.000 0.267 207 P C 0.120 177.389 177.300 -0.051 0.000 1.200 207 P CA 0.905 63.968 63.100 -0.061 0.000 0.772 207 P CB 0.657 32.324 31.700 -0.056 0.000 0.855 208 G N 1.090 109.839 108.800 -0.085 0.000 2.184 208 G HA2 -0.190 3.771 3.960 0.001 0.000 0.264 208 G HA3 -0.190 3.771 3.960 0.001 0.000 0.264 208 G C 0.685 175.503 174.900 -0.136 0.000 0.975 208 G CA -0.019 45.025 45.100 -0.094 0.000 0.642 208 G HN 0.890 nan 8.290 nan 0.000 0.536 209 G N -1.041 107.708 108.800 -0.086 0.000 2.651 209 G HA2 0.521 4.482 3.960 0.001 0.000 0.260 209 G HA3 0.521 4.482 3.960 0.001 0.000 0.260 209 G C -0.391 174.425 174.900 -0.139 0.000 1.216 209 G CA -0.331 44.755 45.100 -0.023 0.000 0.913 209 G HN 0.434 nan 8.290 nan 0.000 0.535 210 H N -0.883 118.295 119.070 0.180 0.000 2.572 210 H HA 0.448 5.004 4.556 0.001 0.000 0.359 210 H C -0.971 174.436 175.328 0.132 0.000 1.134 210 H CA -0.468 55.711 56.048 0.217 0.000 1.187 210 H CB 2.282 32.215 29.762 0.285 0.000 1.597 210 H HN 0.318 nan 8.280 nan 0.000 0.524 211 L N 3.495 124.849 121.223 0.218 0.000 2.365 211 L HA 0.425 4.766 4.340 0.001 0.000 0.273 211 L C -1.481 175.374 176.870 -0.025 0.000 1.000 211 L CA -0.510 54.342 54.840 0.019 0.000 0.819 211 L CB 1.270 43.217 42.059 -0.187 0.000 1.284 211 L HN 0.474 nan 8.230 nan 0.000 0.418 212 L N 6.418 127.576 121.223 -0.108 0.000 2.345 212 L HA 0.476 4.817 4.340 0.001 0.000 0.274 212 L C -0.929 175.824 176.870 -0.194 0.000 0.999 212 L CA -0.373 54.347 54.840 -0.200 0.000 0.849 212 L CB 1.524 43.496 42.059 -0.145 0.000 1.220 212 L HN 0.522 nan 8.230 nan 0.000 0.422 213 L N 4.836 125.898 121.223 -0.268 0.000 2.322 213 L HA 0.636 4.976 4.340 0.001 0.000 0.281 213 L C -0.767 175.959 176.870 -0.240 0.000 1.014 213 L CA -0.555 54.190 54.840 -0.159 0.000 0.815 213 L CB 2.317 44.371 42.059 -0.008 0.000 1.247 213 L HN 0.557 nan 8.230 nan 0.000 0.421 214 I N 2.958 123.317 120.570 -0.352 0.000 2.533 214 I HA 0.693 4.863 4.170 0.001 0.000 0.290 214 I C 0.017 175.461 176.117 -1.122 0.000 1.056 214 I CA -0.380 60.525 61.300 -0.659 0.000 1.057 214 I CB 2.225 40.043 38.000 -0.304 0.000 1.240 214 I HN 0.661 nan 8.210 nan 0.000 0.423 215 G N 3.274 111.041 108.800 -1.721 0.000 2.600 215 G HA2 0.698 4.659 3.960 0.001 0.000 0.293 215 G HA3 0.698 4.659 3.960 0.001 0.000 0.293 215 G C -1.682 172.901 174.900 -0.528 0.000 1.408 215 G CA -0.537 43.877 45.100 -1.142 0.000 0.782 215 G HN 0.738 nan 8.290 nan 0.000 0.482 216 A N -0.702 122.189 122.820 0.118 0.000 2.371 216 A HA 0.675 4.995 4.320 0.001 0.000 0.257 216 A C -0.768 176.985 177.584 0.283 0.000 1.089 216 A CA -0.070 52.129 52.037 0.270 0.000 0.794 216 A CB 0.794 19.953 19.000 0.266 0.000 1.029 216 A HN 0.734 nan 8.150 nan 0.000 0.488 217 L N 1.774 123.123 121.223 0.211 0.000 2.325 217 L HA 0.437 4.778 4.340 0.001 0.000 0.281 217 L C 0.162 177.067 176.870 0.058 0.000 1.004 217 L CA 0.400 55.333 54.840 0.155 0.000 0.823 217 L CB 0.839 42.989 42.059 0.153 0.000 1.236 217 L HN 0.860 nan 8.230 nan 0.000 0.415 218 E N 0.981 121.194 120.200 0.021 0.000 2.476 218 E HA -0.263 4.088 4.350 0.001 0.000 0.251 218 E C 0.020 176.620 176.600 0.001 0.000 1.130 218 E CA 0.726 57.126 56.400 0.000 0.000 0.736 218 E CB -0.971 28.724 29.700 -0.008 0.000 1.298 218 E HN 0.756 nan 8.360 nan 0.000 0.400 219 E N 0.129 120.339 120.200 0.017 0.000 2.191 219 E HA 0.406 4.756 4.350 0.001 0.000 0.278 219 E C 0.825 177.447 176.600 0.037 0.000 0.972 219 E CA 0.400 56.797 56.400 -0.004 0.000 0.804 219 E CB 0.876 30.592 29.700 0.026 0.000 1.110 219 E HN 0.083 nan 8.360 nan 0.000 0.394 220 S N 4.185 119.902 115.700 0.028 0.000 2.575 220 S HA 0.204 4.675 4.470 0.001 0.000 0.230 220 S C 0.004 174.759 174.600 0.258 0.000 1.062 220 S CA -0.689 57.600 58.200 0.148 0.000 0.913 220 S CB 0.072 63.395 63.200 0.205 0.000 0.837 220 S HN 0.642 nan 8.310 nan 0.000 0.487 221 W N 0.542 121.902 121.300 0.099 0.000 3.137 221 W HA 0.692 5.352 4.660 0.001 0.000 0.324 221 W C -2.168 174.451 176.519 0.166 0.000 1.253 221 W CA -1.653 55.733 57.345 0.068 0.000 1.183 221 W CB 0.349 29.813 29.460 0.006 0.000 1.424 221 W HN 0.187 nan 8.180 nan 0.000 0.566 222 Y N 0.396 120.839 120.300 0.240 0.000 2.480 222 Y HA 0.663 5.214 4.550 0.001 0.000 0.329 222 Y C -1.445 174.608 175.900 0.255 0.000 1.127 222 Y CA -1.662 56.490 58.100 0.087 0.000 1.037 222 Y CB 0.523 38.983 38.460 0.001 0.000 1.320 222 Y HN 0.430 nan 8.280 nan 0.000 0.446 223 L N 3.249 124.681 121.223 0.348 0.000 2.479 223 L HA 0.864 5.205 4.340 0.001 0.000 0.249 223 L C 0.261 177.246 176.870 0.193 0.000 1.178 223 L CA -0.832 54.122 54.840 0.189 0.000 0.811 223 L CB 1.328 43.505 42.059 0.197 0.000 1.187 223 L HN 1.003 nan 8.230 nan 0.000 0.480 224 A N 0.545 123.388 122.820 0.037 0.000 3.134 224 A HA 0.526 4.847 4.320 0.001 0.000 0.237 224 A C 0.086 177.583 177.584 -0.145 0.000 1.233 224 A CA 0.160 52.146 52.037 -0.085 0.000 1.112 224 A CB -0.303 18.503 19.000 -0.323 0.000 1.365 224 A HN 1.095 nan 8.150 nan 0.000 0.796 225 G N 0.921 109.686 108.800 -0.059 0.000 2.527 225 G HA2 -0.258 3.703 3.960 0.001 0.000 0.262 225 G HA3 -0.258 3.703 3.960 0.001 0.000 0.262 225 G C 0.584 175.467 174.900 -0.028 0.000 1.153 225 G CA 0.458 45.531 45.100 -0.044 0.000 0.954 225 G HN 0.601 nan 8.290 nan 0.000 0.552 226 E N 1.398 121.585 120.200 -0.022 0.000 2.481 226 E HA 0.385 4.736 4.350 0.001 0.000 0.195 226 E C 1.380 177.967 176.600 -0.021 0.000 1.047 226 E CA 0.404 56.795 56.400 -0.014 0.000 0.867 226 E CB 0.161 29.860 29.700 -0.002 0.000 0.858 226 E HN 0.801 nan 8.360 nan 0.000 0.513 227 A N 1.968 124.770 122.820 -0.030 0.000 2.366 227 A HA 0.267 4.587 4.320 0.001 0.000 0.272 227 A C 0.229 177.762 177.584 -0.086 0.000 1.135 227 A CA -0.242 51.767 52.037 -0.047 0.000 0.804 227 A CB 0.449 19.443 19.000 -0.009 0.000 1.064 227 A HN -0.029 nan 8.150 nan 0.000 0.499 228 R N 4.052 124.487 120.500 -0.109 0.000 2.415 228 R HA 0.261 4.602 4.340 0.001 0.000 0.292 228 R C -1.332 174.870 176.300 -0.165 0.000 1.295 228 R CA -0.541 55.497 56.100 -0.102 0.000 1.137 228 R CB 0.184 30.436 30.300 -0.080 0.000 1.135 228 R HN 0.637 nan 8.270 nan 0.000 0.560 229 L N 3.125 124.153 121.223 -0.325 0.000 2.380 229 L HA 0.320 4.661 4.340 0.001 0.000 0.273 229 L C 0.535 177.328 176.870 -0.129 0.000 1.138 229 L CA 0.203 54.814 54.840 -0.383 0.000 0.832 229 L CB 0.901 42.492 42.059 -0.781 0.000 1.124 229 L HN 0.350 nan 8.230 nan 0.000 0.454 230 T N 3.631 118.160 114.554 -0.040 0.000 2.767 230 T HA 0.588 4.939 4.350 0.001 0.000 0.284 230 T C 0.220 174.982 174.700 0.104 0.000 0.973 230 T CA -0.439 61.701 62.100 0.066 0.000 0.996 230 T CB 1.569 70.464 68.868 0.045 0.000 0.927 230 T HN 0.502 nan 8.240 nan 0.000 0.456 231 V N 0.706 120.712 119.914 0.153 0.000 3.141 231 V HA 0.779 4.899 4.120 0.001 0.000 0.312 231 V C -0.449 175.721 176.094 0.126 0.000 1.157 231 V CA -1.167 61.236 62.300 0.171 0.000 1.041 231 V CB 1.727 33.702 31.823 0.253 0.000 1.071 231 V HN 0.510 nan 8.190 nan 0.000 0.441 232 V N 2.934 122.910 119.914 0.103 0.000 2.389 232 V HA 0.356 4.476 4.120 0.001 0.000 0.264 232 V C -2.095 173.993 176.094 -0.011 0.000 1.049 232 V CA -1.238 61.083 62.300 0.035 0.000 0.932 232 V CB 0.746 32.566 31.823 -0.005 0.000 1.011 232 V HN 0.888 nan 8.190 nan 0.000 0.475 233 P HA 0.223 nan 4.420 nan 0.000 0.275 233 P C -0.450 176.801 177.300 -0.081 0.000 1.276 233 P CA 0.163 63.251 63.100 -0.020 0.000 0.782 233 P CB 1.327 33.031 31.700 0.005 0.000 0.851 234 V N 1.590 121.427 119.914 -0.129 0.000 2.881 234 V HA 0.826 4.946 4.120 0.001 0.000 0.316 234 V C 0.153 176.159 176.094 -0.146 0.000 1.070 234 V CA -0.873 61.301 62.300 -0.210 0.000 0.976 234 V CB 1.657 33.215 31.823 -0.443 0.000 1.038 234 V HN 0.613 nan 8.190 nan 0.000 0.446 235 S N 0.687 116.293 115.700 -0.157 0.000 2.704 235 S HA 0.449 4.919 4.470 0.001 0.000 0.305 235 S C 0.814 175.310 174.600 -0.173 0.000 1.107 235 S CA 0.172 58.303 58.200 -0.116 0.000 0.993 235 S CB 1.595 64.748 63.200 -0.078 0.000 1.110 235 S HN 1.026 nan 8.310 nan 0.000 0.534 236 E N 0.289 120.416 120.200 -0.122 0.000 2.118 236 E HA -0.220 4.131 4.350 0.001 0.000 0.195 236 E C 1.390 177.909 176.600 -0.135 0.000 0.992 236 E CA 1.431 57.746 56.400 -0.142 0.000 0.804 236 E CB -0.148 29.532 29.700 -0.035 0.000 0.741 236 E HN 0.697 nan 8.360 nan 0.000 0.458 237 E N 0.790 120.937 120.200 -0.088 0.000 2.072 237 E HA -0.167 4.184 4.350 0.001 0.000 0.191 237 E C 1.811 178.365 176.600 -0.076 0.000 0.985 237 E CA 1.363 57.724 56.400 -0.066 0.000 0.801 237 E CB -0.014 29.660 29.700 -0.043 0.000 0.750 237 E HN 0.378 nan 8.360 nan 0.000 0.452 238 E N -0.361 119.780 120.200 -0.098 0.000 2.110 238 E HA -0.137 4.214 4.350 0.001 0.000 0.193 238 E C 2.127 178.679 176.600 -0.080 0.000 0.988 238 E CA 1.154 57.502 56.400 -0.086 0.000 0.804 238 E CB -0.016 29.611 29.700 -0.121 0.000 0.745 238 E HN 0.089 nan 8.360 nan 0.000 0.458 239 V N 1.439 121.244 119.914 -0.181 0.000 2.261 239 V HA -0.276 3.845 4.120 0.001 0.000 0.246 239 V C 2.514 178.547 176.094 -0.101 0.000 1.047 239 V CA 2.030 64.218 62.300 -0.188 0.000 1.015 239 V CB -0.521 30.933 31.823 -0.615 0.000 0.642 239 V HN 0.216 nan 8.190 nan 0.000 0.446 240 R N 0.349 120.780 120.500 -0.115 0.000 2.097 240 R HA -0.245 4.095 4.340 0.001 0.000 0.236 240 R C 2.414 178.699 176.300 -0.026 0.000 1.135 240 R CA 2.619 58.680 56.100 -0.065 0.000 0.934 240 R CB -0.590 29.679 30.300 -0.051 0.000 0.846 240 R HN 0.599 nan 8.270 nan 0.000 0.431 241 E N 0.320 120.510 120.200 -0.018 0.000 2.097 241 E HA -0.209 4.141 4.350 0.001 0.000 0.196 241 E C 1.921 178.536 176.600 0.024 0.000 1.000 241 E CA 1.681 58.082 56.400 0.002 0.000 0.804 241 E CB -0.975 28.725 29.700 0.000 0.000 0.740 241 E HN 0.705 nan 8.360 nan 0.000 0.454 242 A N 0.294 123.142 122.820 0.047 0.000 1.883 242 A HA 0.005 4.326 4.320 0.001 0.000 0.217 242 A C 2.571 180.187 177.584 0.052 0.000 1.186 242 A CA 1.615 53.697 52.037 0.075 0.000 0.624 242 A CB -0.453 18.663 19.000 0.194 0.000 0.822 242 A HN 0.483 nan 8.150 nan 0.000 0.444 243 L N -0.669 120.575 121.223 0.035 0.000 2.017 243 L HA -0.177 4.164 4.340 0.001 0.000 0.208 243 L C 2.563 179.533 176.870 0.166 0.000 1.073 243 L CA 1.222 56.101 54.840 0.066 0.000 0.745 243 L CB -0.611 41.413 42.059 -0.058 0.000 0.894 243 L HN 0.251 nan 8.230 nan 0.000 0.432 244 V N 0.134 120.094 119.914 0.076 0.000 2.295 244 V HA -0.341 3.779 4.120 0.001 0.000 0.246 244 V C 3.254 179.370 176.094 0.037 0.000 1.049 244 V CA 2.468 64.800 62.300 0.053 0.000 1.024 244 V CB -1.122 30.712 31.823 0.018 0.000 0.648 244 V HN 0.558 nan 8.190 nan 0.000 0.447 245 R N -0.195 120.324 120.500 0.032 0.000 2.091 245 R HA -0.206 4.134 4.340 0.001 0.000 0.238 245 R C 2.199 178.502 176.300 0.005 0.000 1.136 245 R CA 2.131 58.239 56.100 0.014 0.000 0.959 245 R CB -1.709 28.600 30.300 0.016 0.000 0.856 245 R HN 0.576 nan 8.270 nan 0.000 0.437 246 S N -0.749 114.973 115.700 0.036 0.000 2.603 246 S HA 0.330 4.800 4.470 0.001 0.000 0.229 246 S C 1.283 175.801 174.600 -0.137 0.000 0.972 246 S CA 0.606 58.807 58.200 0.001 0.000 0.935 246 S CB 0.024 63.290 63.200 0.110 0.000 0.769 246 S HN 1.429 nan 8.310 nan 0.000 0.536 247 G N 0.608 109.344 108.800 -0.108 0.000 2.203 247 G HA2 -0.234 3.727 3.960 0.001 0.000 0.231 247 G HA3 -0.234 3.727 3.960 0.001 0.000 0.231 247 G C -0.397 174.316 174.900 -0.313 0.000 1.058 247 G CA -0.465 44.511 45.100 -0.207 0.000 0.781 247 G HN 0.465 nan 8.290 nan 0.000 0.496 248 Y N -0.624 119.634 120.300 -0.069 0.000 2.509 248 Y HA 0.652 5.203 4.550 0.001 0.000 0.341 248 Y C 0.534 176.377 175.900 -0.095 0.000 1.038 248 Y CA -1.027 57.020 58.100 -0.087 0.000 1.089 248 Y CB 1.667 40.077 38.460 -0.084 0.000 1.241 248 Y HN 0.121 nan 8.280 nan 0.000 0.468 249 K N 1.707 122.139 120.400 0.053 0.000 2.211 249 K HA 0.518 4.838 4.320 0.001 0.000 0.275 249 K C -1.399 175.159 176.600 -0.069 0.000 1.024 249 K CA -0.528 55.740 56.287 -0.032 0.000 0.887 249 K CB 0.809 33.260 32.500 -0.082 0.000 1.084 249 K HN 0.528 nan 8.250 nan 0.000 0.463 250 V N 6.978 126.848 119.914 -0.072 0.000 2.381 250 V HA 0.062 4.183 4.120 0.001 0.000 0.257 250 V C 1.331 177.321 176.094 -0.174 0.000 1.057 250 V CA -0.306 61.928 62.300 -0.109 0.000 1.013 250 V CB 0.502 32.288 31.823 -0.063 0.000 1.069 250 V HN 0.790 nan 8.190 nan 0.000 0.484 251 R N 2.511 122.810 120.500 -0.335 0.000 2.073 251 R HA 0.068 4.409 4.340 0.001 0.000 0.229 251 R C 0.360 176.515 176.300 -0.242 0.000 1.120 251 R CA 0.766 56.542 56.100 -0.540 0.000 0.967 251 R CB -0.047 29.363 30.300 -1.483 0.000 0.862 251 R HN 0.806 nan 8.270 nan 0.000 0.436 252 D N -1.082 119.295 120.400 -0.038 0.000 2.937 252 D HA 0.314 4.955 4.640 0.001 0.000 0.215 252 D C -2.001 174.400 176.300 0.169 0.000 1.274 252 D CA -0.509 53.596 54.000 0.174 0.000 0.869 252 D CB 1.180 42.246 40.800 0.443 0.000 1.675 252 D HN -0.150 nan 8.370 nan 0.000 0.538 253 L N 3.367 124.698 121.223 0.179 0.000 2.476 253 L HA 0.655 4.995 4.340 0.001 0.000 0.269 253 L C -1.441 175.596 176.870 0.279 0.000 0.965 253 L CA -0.097 54.860 54.840 0.195 0.000 0.845 253 L CB 1.496 43.612 42.059 0.095 0.000 1.259 253 L HN 0.514 nan 8.230 nan 0.000 0.403 254 R N 1.778 122.535 120.500 0.429 0.000 2.837 254 R HA 0.850 5.191 4.340 0.001 0.000 0.271 254 R C -1.091 175.560 176.300 0.585 0.000 0.993 254 R CA -0.878 55.513 56.100 0.485 0.000 0.931 254 R CB 2.334 32.974 30.300 0.567 0.000 1.206 254 R HN 0.620 nan 8.270 nan 0.000 0.474 255 T N -0.403 114.415 114.554 0.439 0.000 2.886 255 T HA 0.380 4.731 4.350 0.001 0.000 0.292 255 T C -1.754 172.930 174.700 -0.028 0.000 1.012 255 T CA -0.618 61.629 62.100 0.244 0.000 0.982 255 T CB 1.172 70.128 68.868 0.147 0.000 1.018 255 T HN 0.528 nan 8.240 nan 0.000 0.451 256 Y N 5.389 125.322 120.300 -0.612 0.000 2.334 256 Y HA 0.637 5.187 4.550 0.001 0.000 0.336 256 Y C -0.526 175.109 175.900 -0.442 0.000 0.960 256 Y CA -1.424 56.144 58.100 -0.888 0.000 1.164 256 Y CB 0.666 37.988 38.460 -1.897 0.000 1.155 256 Y HN 0.697 nan 8.280 nan 0.000 0.478 257 I N 7.067 127.189 120.570 -0.746 0.000 2.441 257 I HA 0.103 4.273 4.170 0.001 0.000 0.287 257 I C 0.067 175.719 176.117 -0.774 0.000 1.049 257 I CA -0.311 60.662 61.300 -0.546 0.000 1.381 257 I CB 0.723 38.515 38.000 -0.346 0.000 1.409 257 I HN 0.527 nan 8.210 nan 0.000 0.523 258 M N 7.910 127.264 119.600 -0.409 0.000 2.227 258 M HA 0.226 4.706 4.480 0.001 0.000 0.349 258 M C -2.214 173.960 176.300 -0.209 0.000 1.443 258 M CA -1.449 53.695 55.300 -0.260 0.000 1.110 258 M CB -0.104 32.437 32.600 -0.099 0.000 1.773 258 M HN 0.172 nan 8.290 nan 0.000 0.463 259 P HA 0.197 nan 4.420 nan 0.000 0.274 259 P C 0.223 177.504 177.300 -0.032 0.000 1.237 259 P CA -0.202 62.850 63.100 -0.081 0.000 0.793 259 P CB 0.482 32.176 31.700 -0.009 0.000 0.977 260 A N 1.284 124.095 122.820 -0.015 0.000 1.940 260 A HA -0.275 4.046 4.320 0.001 0.000 0.219 260 A C 2.112 179.710 177.584 0.023 0.000 1.176 260 A CA 1.732 53.768 52.037 -0.002 0.000 0.631 260 A CB -1.857 17.147 19.000 0.006 0.000 0.814 260 A HN 0.783 nan 8.150 nan 0.000 0.446 261 H N -0.334 118.715 119.070 -0.034 0.000 2.456 261 H HA 0.016 4.573 4.556 0.001 0.000 0.296 261 H C 1.347 176.654 175.328 -0.034 0.000 1.079 261 H CA 1.447 57.478 56.048 -0.029 0.000 1.322 261 H CB -0.022 29.726 29.762 -0.023 0.000 1.388 261 H HN 0.444 nan 8.280 nan 0.000 0.538 262 L N 0.723 121.879 121.223 -0.111 0.000 2.607 262 L HA 0.099 4.440 4.340 0.001 0.000 0.228 262 L C 0.383 177.166 176.870 -0.145 0.000 1.123 262 L CA 0.111 54.854 54.840 -0.162 0.000 0.890 262 L CB 0.234 42.269 42.059 -0.040 0.000 1.103 262 L HN 0.123 nan 8.230 nan 0.000 0.468 263 Q N 1.467 121.198 119.800 -0.115 0.000 2.472 263 Q HA 0.125 4.466 4.340 0.001 0.000 0.227 263 Q C 0.510 176.451 176.000 -0.098 0.000 1.156 263 Q CA -0.193 55.550 55.803 -0.100 0.000 0.924 263 Q CB 0.724 29.421 28.738 -0.068 0.000 1.354 263 Q HN 0.280 nan 8.270 nan 0.000 0.525 264 T N -2.516 111.969 114.554 -0.113 0.000 2.920 264 T HA 0.435 4.786 4.350 0.001 0.000 0.292 264 T C 1.084 175.764 174.700 -0.034 0.000 1.093 264 T CA -0.287 61.762 62.100 -0.084 0.000 0.944 264 T CB 0.924 69.727 68.868 -0.108 0.000 1.605 264 T HN 0.416 nan 8.240 nan 0.000 0.590 265 G N -0.065 108.742 108.800 0.012 0.000 3.371 265 G HA2 0.289 4.250 3.960 0.001 0.000 0.248 265 G HA3 0.289 4.250 3.960 0.001 0.000 0.248 265 G C 1.047 176.056 174.900 0.180 0.000 1.161 265 G CA 0.285 45.453 45.100 0.113 0.000 0.796 265 G HN 0.942 nan 8.290 nan 0.000 0.539 266 V N -1.683 118.259 119.914 0.047 0.000 3.623 266 V HA 0.341 4.462 4.120 0.001 0.000 0.271 266 V C 0.127 176.178 176.094 -0.071 0.000 1.248 266 V CA 0.545 62.885 62.300 0.066 0.000 1.156 266 V CB -0.815 30.995 31.823 -0.021 0.000 0.870 266 V HN 0.360 nan 8.190 nan 0.000 0.453 267 D N -0.786 119.343 120.400 -0.452 0.000 3.038 267 D HA 0.159 4.799 4.640 0.001 0.000 0.351 267 D C -0.907 174.751 176.300 -1.071 0.000 1.442 267 D CA 0.263 53.577 54.000 -1.142 0.000 0.802 267 D CB -0.221 40.285 40.800 -0.490 0.000 1.406 267 D HN 0.151 nan 8.370 nan 0.000 0.488 268 D N -0.193 119.623 120.400 -0.973 0.000 2.740 268 D HA 0.218 4.859 4.640 0.001 0.000 0.301 268 D C 0.006 176.144 176.300 -0.269 0.000 1.408 268 D CA -0.282 53.429 54.000 -0.482 0.000 0.808 268 D CB -0.247 40.344 40.800 -0.348 0.000 1.128 268 D HN 0.402 nan 8.370 nan 0.000 0.465 269 V N 0.001 119.772 119.914 -0.238 0.000 3.061 269 V HA 0.056 4.177 4.120 0.001 0.000 0.306 269 V C 1.239 177.280 176.094 -0.088 0.000 1.118 269 V CA 0.038 62.267 62.300 -0.118 0.000 1.231 269 V CB 0.611 32.383 31.823 -0.084 0.000 0.956 269 V HN -0.011 nan 8.190 nan 0.000 0.499 270 K N 0.969 121.339 120.400 -0.050 0.000 2.436 270 K HA 0.427 4.747 4.320 0.001 0.000 0.198 270 K C 0.448 177.009 176.600 -0.066 0.000 1.174 270 K CA 0.907 57.161 56.287 -0.055 0.000 0.951 270 K CB 0.960 33.437 32.500 -0.039 0.000 1.040 270 K HN 1.051 nan 8.250 nan 0.000 0.536 271 G N -0.976 107.808 108.800 -0.026 0.000 2.550 271 G HA2 0.498 4.459 3.960 0.001 0.000 0.293 271 G HA3 0.498 4.459 3.960 0.001 0.000 0.293 271 G C -1.748 173.191 174.900 0.064 0.000 1.402 271 G CA -0.520 44.560 45.100 -0.032 0.000 0.784 271 G HN -0.169 nan 8.290 nan 0.000 0.482 272 V N 0.343 120.292 119.914 0.058 0.000 2.735 272 V HA 0.758 4.879 4.120 0.001 0.000 0.310 272 V C -0.809 175.355 176.094 0.117 0.000 1.061 272 V CA -0.683 61.677 62.300 0.099 0.000 0.913 272 V CB 1.447 33.354 31.823 0.141 0.000 1.005 272 V HN 0.926 nan 8.190 nan 0.000 0.428 273 F N 3.219 123.272 119.950 0.170 0.000 2.538 273 F HA 0.891 5.418 4.527 0.001 0.000 0.325 273 F C -1.359 174.699 175.800 0.429 0.000 1.066 273 F CA -1.656 56.512 58.000 0.281 0.000 0.946 273 F CB 1.614 40.696 39.000 0.137 0.000 1.199 273 F HN 0.393 nan 8.300 nan 0.000 0.473 274 F N 2.361 122.622 119.950 0.518 0.000 2.529 274 F HA 0.837 5.364 4.527 0.001 0.000 0.320 274 F C -1.327 174.677 175.800 0.340 0.000 1.118 274 F CA -1.021 57.133 58.000 0.258 0.000 0.915 274 F CB 1.533 40.580 39.000 0.078 0.000 1.161 274 F HN 0.954 nan 8.300 nan 0.000 0.445 275 A N 5.196 127.691 122.820 -0.542 0.000 2.393 275 A HA 0.620 4.941 4.320 0.001 0.000 0.306 275 A C -2.459 174.760 177.584 -0.609 0.000 1.050 275 A CA -0.465 51.346 52.037 -0.377 0.000 0.724 275 A CB 0.791 19.767 19.000 -0.040 0.000 1.248 275 A HN 0.834 nan 8.150 nan 0.000 0.424 276 W N 3.135 124.125 121.300 -0.517 0.000 2.362 276 W HA 0.706 5.366 4.660 0.001 0.000 0.316 276 W C -0.568 175.846 176.519 -0.175 0.000 1.024 276 W CA -1.164 55.979 57.345 -0.337 0.000 1.270 276 W CB 1.006 30.377 29.460 -0.150 0.000 1.273 276 W HN 0.986 nan 8.180 nan 0.000 0.424 277 A N 4.906 127.735 122.820 0.015 0.000 2.384 277 A HA 0.747 5.067 4.320 0.001 0.000 0.312 277 A C -1.202 176.395 177.584 0.021 0.000 1.113 277 A CA -0.719 51.227 52.037 -0.152 0.000 0.779 277 A CB 1.879 20.615 19.000 -0.441 0.000 1.307 277 A HN 0.569 nan 8.150 nan 0.000 0.436 278 Q N 0.803 120.632 119.800 0.049 0.000 2.333 278 Q HA 0.248 4.589 4.340 0.001 0.000 0.268 278 Q C -0.884 175.179 176.000 0.105 0.000 1.007 278 Q CA -0.521 55.276 55.803 -0.011 0.000 0.810 278 Q CB 1.782 30.398 28.738 -0.203 0.000 1.264 278 Q HN 0.680 nan 8.270 nan 0.000 0.452 279 K N 2.977 123.387 120.400 0.017 0.000 2.245 279 K HA 0.058 4.378 4.320 0.001 0.000 0.281 279 K C -0.162 176.322 176.600 -0.193 0.000 1.079 279 K CA -0.127 55.999 56.287 -0.269 0.000 1.000 279 K CB 0.183 32.543 32.500 -0.234 0.000 1.038 279 K HN 0.398 nan 8.250 nan 0.000 0.430 280 V N 4.811 124.614 119.914 -0.184 0.000 2.425 280 V HA 0.217 4.338 4.120 0.001 0.000 0.276 280 V C 0.352 176.375 176.094 -0.118 0.000 1.017 280 V CA 0.140 62.363 62.300 -0.128 0.000 1.062 280 V CB -0.015 31.746 31.823 -0.103 0.000 0.997 280 V HN 0.787 nan 8.190 nan 0.000 0.476 281 G N 5.894 114.639 108.800 -0.092 0.000 2.338 281 G HA2 0.692 4.652 3.960 0.001 0.000 0.295 281 G HA3 0.692 4.652 3.960 0.001 0.000 0.295 281 G C -0.612 174.254 174.900 -0.057 0.000 1.132 281 G CA 0.346 45.402 45.100 -0.072 0.000 0.922 281 G HN 1.670 nan 8.290 nan 0.000 0.427 282 L N 0.000 121.190 121.223 -0.055 0.000 2.949 282 L HA 0.000 4.341 4.340 0.001 0.000 0.249 282 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 282 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502