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 3c4o_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.758 174.600 0.263 0.000 1.055 26 S CA 0.000 58.311 58.200 0.185 0.000 1.107 26 S CB 0.000 63.236 63.200 0.060 0.000 0.593 27 P HA 0.269 nan 4.420 nan 0.000 0.269 27 P C -0.670 176.564 177.300 -0.110 0.000 1.217 27 P CA 0.168 63.278 63.100 0.016 0.000 0.783 27 P CB 0.153 31.830 31.700 -0.038 0.000 0.898 28 Q N 2.213 121.801 119.800 -0.352 0.000 2.454 28 Q HA 0.015 4.356 4.340 0.002 0.000 0.247 28 Q C -1.464 174.332 176.000 -0.341 0.000 1.028 28 Q CA -1.082 54.303 55.803 -0.698 0.000 0.910 28 Q CB -0.483 27.971 28.738 -0.473 0.000 1.276 28 Q HN 0.345 nan 8.270 nan 0.000 0.489 29 P HA -0.235 nan 4.420 nan 0.000 0.215 29 P C 0.889 178.074 177.300 -0.192 0.000 1.163 29 P CA 1.524 64.534 63.100 -0.151 0.000 0.894 29 P CB 0.125 31.776 31.700 -0.083 0.000 0.791 30 L N -0.878 120.233 121.223 -0.188 0.000 2.141 30 L HA -0.155 4.186 4.340 0.002 0.000 0.209 30 L C 2.374 179.063 176.870 -0.302 0.000 1.094 30 L CA 1.429 56.118 54.840 -0.253 0.000 0.763 30 L CB -0.898 41.094 42.059 -0.111 0.000 0.908 30 L HN 0.056 nan 8.230 nan 0.000 0.437 31 E N -0.142 119.932 120.200 -0.209 0.000 2.051 31 E HA -0.292 4.059 4.350 0.002 0.000 0.192 31 E C 2.144 178.634 176.600 -0.183 0.000 0.991 31 E CA 1.235 57.533 56.400 -0.171 0.000 0.799 31 E CB -0.049 29.575 29.700 -0.127 0.000 0.748 31 E HN 0.301 nan 8.360 nan 0.000 0.449 32 Q N 1.121 120.814 119.800 -0.177 0.000 2.084 32 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 32 Q C 1.895 177.773 176.000 -0.203 0.000 0.978 32 Q CA 1.366 57.079 55.803 -0.150 0.000 0.844 32 Q CB -0.214 28.457 28.738 -0.113 0.000 0.898 32 Q HN 0.324 nan 8.270 nan 0.000 0.426 33 I N 0.036 120.415 120.570 -0.318 0.000 2.226 33 I HA -0.308 3.863 4.170 0.002 0.000 0.245 33 I C 2.115 177.964 176.117 -0.447 0.000 1.100 33 I CA 1.411 62.440 61.300 -0.453 0.000 1.374 33 I CB -0.245 37.278 38.000 -0.794 0.000 1.057 33 I HN 0.202 nan 8.210 nan 0.000 0.413 34 K N 0.640 120.761 120.400 -0.465 0.000 2.057 34 K HA -0.137 4.185 4.320 0.002 0.000 0.207 34 K C 2.099 178.624 176.600 -0.126 0.000 1.049 34 K CA 1.208 57.332 56.287 -0.271 0.000 0.931 34 K CB -0.195 32.186 32.500 -0.199 0.000 0.714 34 K HN 0.260 nan 8.250 nan 0.000 0.440 35 L N 0.736 121.886 121.223 -0.123 0.000 2.046 35 L HA -0.221 4.120 4.340 0.002 0.000 0.208 35 L C 2.411 179.247 176.870 -0.055 0.000 1.077 35 L CA 1.209 56.007 54.840 -0.071 0.000 0.747 35 L CB -0.365 41.654 42.059 -0.067 0.000 0.896 35 L HN 0.111 nan 8.230 nan 0.000 0.432 36 S N -0.676 114.978 115.700 -0.077 0.000 2.368 36 S HA -0.184 4.287 4.470 0.002 0.000 0.225 36 S C 1.832 176.425 174.600 -0.012 0.000 1.030 36 S CA 1.176 59.348 58.200 -0.046 0.000 0.999 36 S CB -0.203 62.961 63.200 -0.061 0.000 0.844 36 S HN 0.429 nan 8.310 nan 0.000 0.459 37 E N 0.814 121.009 120.200 -0.009 0.000 2.077 37 E HA -0.119 4.233 4.350 0.002 0.000 0.193 37 E C 2.263 178.893 176.600 0.049 0.000 0.989 37 E CA 1.107 57.541 56.400 0.057 0.000 0.800 37 E CB -0.208 29.565 29.700 0.123 0.000 0.746 37 E HN 0.393 nan 8.360 nan 0.000 0.452 38 S N 0.538 116.254 115.700 0.027 0.000 2.368 38 S HA -0.211 4.260 4.470 0.002 0.000 0.225 38 S C 1.956 176.568 174.600 0.019 0.000 1.030 38 S CA 1.386 59.601 58.200 0.025 0.000 0.999 38 S CB -0.001 63.207 63.200 0.013 0.000 0.844 38 S HN 0.213 nan 8.310 nan 0.000 0.459 39 Q N -0.036 119.770 119.800 0.010 0.000 2.123 39 Q HA 0.134 4.475 4.340 0.002 0.000 0.199 39 Q C 2.082 178.092 176.000 0.017 0.000 0.966 39 Q CA 1.145 56.953 55.803 0.009 0.000 0.845 39 Q CB -0.118 28.619 28.738 -0.000 0.000 0.907 39 Q HN 0.492 nan 8.270 nan 0.000 0.439 40 L N -0.414 120.824 121.223 0.024 0.000 2.446 40 L HA 0.065 4.406 4.340 0.002 0.000 0.219 40 L C 0.531 177.425 176.870 0.040 0.000 1.116 40 L CA -0.060 54.800 54.840 0.033 0.000 0.844 40 L CB 0.172 42.256 42.059 0.042 0.000 0.970 40 L HN 0.027 nan 8.230 nan 0.000 0.457 41 S N 0.139 115.864 115.700 0.042 0.000 3.581 41 S HA -0.160 4.311 4.470 0.002 0.000 0.354 41 S C 0.537 175.173 174.600 0.060 0.000 1.059 41 S CA 0.474 58.702 58.200 0.047 0.000 1.060 41 S CB -1.587 61.635 63.200 0.036 0.000 0.908 41 S HN 0.695 nan 8.310 nan 0.000 0.475 42 G N -0.084 108.763 108.800 0.078 0.000 2.932 42 G HA2 0.727 4.688 3.960 0.002 0.000 0.283 42 G HA3 0.727 4.688 3.960 0.002 0.000 0.283 42 G C -0.771 174.217 174.900 0.147 0.000 1.336 42 G CA -1.021 44.140 45.100 0.102 0.000 1.056 42 G HN 0.228 nan 8.290 nan 0.000 0.522 43 R N -0.211 120.405 120.500 0.194 0.000 2.437 43 R HA 0.505 4.846 4.340 0.002 0.000 0.310 43 R C -1.224 175.346 176.300 0.451 0.000 0.955 43 R CA -0.532 55.742 56.100 0.290 0.000 0.851 43 R CB 1.882 32.297 30.300 0.192 0.000 1.161 43 R HN 0.251 nan 8.270 nan 0.000 0.446 44 V N 1.387 121.586 119.914 0.475 0.000 2.547 44 V HA 0.646 4.767 4.120 0.002 0.000 0.299 44 V C 0.574 176.956 176.094 0.480 0.000 1.040 44 V CA -0.714 61.813 62.300 0.378 0.000 0.913 44 V CB 1.995 33.936 31.823 0.196 0.000 0.992 44 V HN 0.911 nan 8.190 nan 0.000 0.449 45 G N 4.315 113.085 108.800 -0.051 0.000 2.530 45 G HA2 0.690 4.651 3.960 0.002 0.000 0.316 45 G HA3 0.690 4.651 3.960 0.002 0.000 0.316 45 G C -1.053 173.808 174.900 -0.066 0.000 1.298 45 G CA -0.446 44.561 45.100 -0.156 0.000 0.948 45 G HN 0.474 nan 8.290 nan 0.000 0.486 46 M N 2.946 122.613 119.600 0.112 0.000 2.371 46 M HA 0.543 5.024 4.480 0.002 0.000 0.287 46 M C -2.155 174.197 176.300 0.087 0.000 1.149 46 M CA -0.749 54.589 55.300 0.064 0.000 0.929 46 M CB 2.149 34.791 32.600 0.070 0.000 1.683 46 M HN 0.311 nan 8.290 nan 0.000 0.470 47 I N 2.758 123.355 120.570 0.045 0.000 2.582 47 I HA 0.426 4.598 4.170 0.002 0.000 0.292 47 I C -0.666 175.471 176.117 0.033 0.000 1.066 47 I CA -0.316 61.014 61.300 0.049 0.000 1.053 47 I CB 2.223 40.253 38.000 0.050 0.000 1.241 47 I HN 0.742 nan 8.210 nan 0.000 0.421 48 E N 7.435 127.652 120.200 0.027 0.000 2.165 48 E HA 0.502 4.853 4.350 0.002 0.000 0.266 48 E C -1.548 175.048 176.600 -0.007 0.000 0.889 48 E CA -0.576 55.832 56.400 0.012 0.000 0.756 48 E CB 2.036 31.731 29.700 -0.007 0.000 1.131 48 E HN 0.606 nan 8.360 nan 0.000 0.411 49 M N 4.374 123.973 119.600 -0.002 0.000 2.395 49 M HA 0.281 4.762 4.480 0.002 0.000 0.307 49 M C -1.331 174.958 176.300 -0.018 0.000 1.091 49 M CA -0.777 54.519 55.300 -0.007 0.000 0.919 49 M CB 1.849 34.457 32.600 0.014 0.000 1.662 49 M HN 0.448 nan 8.290 nan 0.000 0.440 50 D N 3.173 123.551 120.400 -0.037 0.000 2.417 50 D HA 0.057 4.698 4.640 0.002 0.000 0.250 50 D C 0.758 177.052 176.300 -0.010 0.000 1.166 50 D CA -0.061 53.915 54.000 -0.039 0.000 0.881 50 D CB 0.983 41.753 40.800 -0.050 0.000 1.164 50 D HN 0.637 nan 8.370 nan 0.000 0.467 51 L N 5.158 126.384 121.223 0.005 0.000 2.027 51 L HA -0.005 4.336 4.340 0.002 0.000 0.206 51 L C 1.991 178.862 176.870 0.000 0.000 1.074 51 L CA 2.224 57.073 54.840 0.015 0.000 0.745 51 L CB -0.866 41.209 42.059 0.027 0.000 0.898 51 L HN 0.601 nan 8.230 nan 0.000 0.433 52 A N -1.047 121.768 122.820 -0.009 0.000 1.858 52 A HA -0.199 4.122 4.320 0.002 0.000 0.216 52 A C 2.430 180.006 177.584 -0.013 0.000 1.190 52 A CA 2.262 54.291 52.037 -0.014 0.000 0.617 52 A CB -1.044 17.944 19.000 -0.020 0.000 0.827 52 A HN 0.618 nan 8.150 nan 0.000 0.443 53 S N -2.587 113.104 115.700 -0.015 0.000 2.486 53 S HA 0.378 4.850 4.470 0.002 0.000 0.220 53 S C 1.547 176.141 174.600 -0.011 0.000 1.011 53 S CA 1.193 59.385 58.200 -0.015 0.000 0.921 53 S CB -0.026 63.162 63.200 -0.019 0.000 0.785 53 S HN 1.992 nan 8.310 nan 0.000 0.517 54 G N 1.604 110.399 108.800 -0.008 0.000 2.184 54 G HA2 -0.291 3.670 3.960 0.002 0.000 0.264 54 G HA3 -0.291 3.670 3.960 0.002 0.000 0.264 54 G C 0.160 175.057 174.900 -0.006 0.000 0.975 54 G CA 0.131 45.229 45.100 -0.003 0.000 0.642 54 G HN 0.605 nan 8.290 nan 0.000 0.536 55 R N 0.784 121.276 120.500 -0.013 0.000 2.570 55 R HA 0.360 4.702 4.340 0.002 0.000 0.277 55 R C 0.133 176.423 176.300 -0.016 0.000 1.039 55 R CA 0.530 56.621 56.100 -0.016 0.000 1.065 55 R CB 0.315 30.601 30.300 -0.023 0.000 0.964 55 R HN 0.163 nan 8.270 nan 0.000 0.428 56 T N 4.454 119.002 114.554 -0.009 0.000 2.761 56 T HA 0.150 4.501 4.350 0.002 0.000 0.296 56 T C 1.444 176.135 174.700 -0.014 0.000 0.934 56 T CA -0.208 61.889 62.100 -0.005 0.000 1.091 56 T CB 0.553 69.425 68.868 0.007 0.000 0.896 56 T HN 0.423 nan 8.240 nan 0.000 0.515 57 L N 2.359 123.567 121.223 -0.026 0.000 2.316 57 L HA 0.213 4.554 4.340 0.002 0.000 0.207 57 L C 0.852 177.708 176.870 -0.022 0.000 1.070 57 L CA 0.460 55.275 54.840 -0.043 0.000 0.820 57 L CB 0.183 42.188 42.059 -0.090 0.000 0.992 57 L HN 0.539 nan 8.230 nan 0.000 0.466 58 T N -0.092 114.459 114.554 -0.004 0.000 2.933 58 T HA 0.762 5.113 4.350 0.002 0.000 0.305 58 T C -0.966 173.768 174.700 0.057 0.000 1.092 58 T CA -0.552 61.563 62.100 0.024 0.000 1.008 58 T CB 2.614 71.491 68.868 0.014 0.000 1.102 58 T HN 0.122 nan 8.240 nan 0.000 0.469 59 A N 2.116 124.996 122.820 0.099 0.000 2.549 59 A HA 0.842 5.163 4.320 0.002 0.000 0.297 59 A C -2.186 175.549 177.584 0.252 0.000 1.061 59 A CA -0.816 51.300 52.037 0.133 0.000 0.690 59 A CB 1.858 20.906 19.000 0.081 0.000 1.287 59 A HN 0.831 nan 8.150 nan 0.000 0.402 60 W N 3.002 124.315 121.300 0.022 0.000 3.405 60 W HA 0.382 5.043 4.660 0.002 0.000 0.329 60 W C -0.306 176.257 176.519 0.074 0.000 1.142 60 W CA -0.467 56.900 57.345 0.037 0.000 1.235 60 W CB 1.028 30.503 29.460 0.025 0.000 1.341 60 W HN 1.008 nan 8.180 nan 0.000 0.481 61 R N 2.383 122.616 120.500 -0.445 0.000 3.484 61 R HA -0.244 4.097 4.340 0.002 0.000 0.260 61 R C 1.076 177.415 176.300 0.066 0.000 1.053 61 R CA 0.950 56.928 56.100 -0.204 0.000 0.703 61 R CB -1.687 28.566 30.300 -0.078 0.000 1.089 61 R HN 0.451 nan 8.270 nan 0.000 0.459 62 A N 0.016 122.859 122.820 0.037 0.000 2.119 62 A HA -0.109 4.212 4.320 0.002 0.000 0.217 62 A C 1.252 178.888 177.584 0.086 0.000 1.153 62 A CA 1.221 53.309 52.037 0.085 0.000 0.692 62 A CB 0.134 19.172 19.000 0.063 0.000 0.799 62 A HN 0.281 nan 8.150 nan 0.000 0.458 63 D N -0.058 120.373 120.400 0.050 0.000 2.395 63 D HA 0.118 4.759 4.640 0.002 0.000 0.213 63 D C -0.029 176.291 176.300 0.033 0.000 1.110 63 D CA 0.060 54.081 54.000 0.035 0.000 0.835 63 D CB 0.252 41.051 40.800 -0.001 0.000 0.965 63 D HN 0.563 nan 8.370 nan 0.000 0.505 64 E N 0.839 121.086 120.200 0.077 0.000 2.313 64 E HA 0.316 4.667 4.350 0.002 0.000 0.272 64 E C 0.228 176.841 176.600 0.021 0.000 1.038 64 E CA -0.479 55.921 56.400 -0.000 0.000 0.863 64 E CB 1.751 31.412 29.700 -0.065 0.000 1.060 64 E HN -0.112 nan 8.360 nan 0.000 0.402 65 R N 1.675 122.084 120.500 -0.152 0.000 2.441 65 R HA 0.369 4.710 4.340 0.002 0.000 0.284 65 R C -0.775 175.293 176.300 -0.388 0.000 1.070 65 R CA 0.014 56.031 56.100 -0.138 0.000 1.047 65 R CB 0.491 30.714 30.300 -0.129 0.000 1.016 65 R HN 0.322 nan 8.270 nan 0.000 0.477 66 F N 2.203 122.037 119.950 -0.194 0.000 2.578 66 F HA 0.352 4.880 4.527 0.002 0.000 0.311 66 F C -2.039 173.568 175.800 -0.322 0.000 1.094 66 F CA -2.919 54.928 58.000 -0.256 0.000 0.923 66 F CB 1.876 40.642 39.000 -0.391 0.000 1.230 66 F HN 0.311 nan 8.300 nan 0.000 0.450 67 P HA 0.169 nan 4.420 nan 0.000 0.267 67 P C 0.509 177.752 177.300 -0.094 0.000 1.205 67 P CA 0.187 63.254 63.100 -0.055 0.000 0.765 67 P CB 0.566 32.270 31.700 0.007 0.000 0.828 68 M N 2.047 121.615 119.600 -0.053 0.000 2.200 68 M HA -0.100 4.381 4.480 0.002 0.000 0.265 68 M C 1.007 177.439 176.300 0.220 0.000 1.066 68 M CA 1.372 56.719 55.300 0.078 0.000 1.127 68 M CB -0.507 32.182 32.600 0.148 0.000 1.379 68 M HN 0.425 nan 8.290 nan 0.000 0.420 69 M N -1.473 118.227 119.600 0.167 0.000 7.319 69 M HA -0.363 4.118 4.480 0.002 0.000 0.104 69 M C 1.092 177.565 176.300 0.289 0.000 0.480 69 M CA 1.274 56.684 55.300 0.183 0.000 1.311 69 M CB -1.377 31.304 32.600 0.135 0.000 0.421 69 M HN 0.020 nan 8.290 nan 0.000 0.263 70 S N -0.144 115.657 115.700 0.168 0.000 2.547 70 S HA -0.080 4.392 4.470 0.002 0.000 0.235 70 S C 1.604 176.203 174.600 -0.002 0.000 0.980 70 S CA 1.418 59.658 58.200 0.066 0.000 0.941 70 S CB -0.747 62.438 63.200 -0.025 0.000 0.763 70 S HN 0.791 nan 8.310 nan 0.000 0.532 71 T N 0.466 115.094 114.554 0.123 0.000 2.929 71 T HA -0.149 4.202 4.350 0.002 0.000 0.271 71 T C 1.560 176.326 174.700 0.109 0.000 1.085 71 T CA 1.016 63.183 62.100 0.113 0.000 1.125 71 T CB -0.863 68.137 68.868 0.221 0.000 0.874 71 T HN 0.582 nan 8.240 nan 0.000 0.494 72 F N 1.898 121.889 119.950 0.069 0.000 2.408 72 F HA 0.224 4.752 4.527 0.002 0.000 0.300 72 F C 1.854 177.670 175.800 0.027 0.000 1.090 72 F CA 0.368 58.396 58.000 0.046 0.000 1.427 72 F CB -0.524 38.486 39.000 0.016 0.000 1.070 72 F HN 0.057 nan 8.300 nan 0.000 0.549 73 K N 0.687 120.615 120.400 -0.786 0.000 2.283 73 K HA -0.018 4.304 4.320 0.002 0.000 0.202 73 K C 1.985 178.410 176.600 -0.292 0.000 1.048 73 K CA 0.990 56.822 56.287 -0.758 0.000 0.948 73 K CB -0.186 31.908 32.500 -0.678 0.000 0.742 73 K HN 0.288 nan 8.250 nan 0.000 0.458 74 V N 0.602 120.438 119.914 -0.131 0.000 2.358 74 V HA -0.203 3.918 4.120 0.002 0.000 0.246 74 V C 2.123 178.246 176.094 0.049 0.000 1.047 74 V CA 1.376 63.675 62.300 -0.002 0.000 1.035 74 V CB -0.174 31.678 31.823 0.048 0.000 0.658 74 V HN 0.065 nan 8.190 nan 0.000 0.452 75 V N -0.100 119.861 119.914 0.079 0.000 2.343 75 V HA -0.237 3.884 4.120 0.002 0.000 0.247 75 V C 2.394 178.546 176.094 0.096 0.000 1.051 75 V CA 1.971 64.370 62.300 0.165 0.000 1.036 75 V CB -0.669 31.292 31.823 0.230 0.000 0.654 75 V HN 0.521 nan 8.190 nan 0.000 0.451 76 L N 0.295 121.539 121.223 0.035 0.000 1.990 76 L HA -0.220 4.122 4.340 0.002 0.000 0.213 76 L C 2.322 179.134 176.870 -0.096 0.000 1.072 76 L CA 2.400 57.223 54.840 -0.029 0.000 0.755 76 L CB -0.981 41.031 42.059 -0.079 0.000 0.889 76 L HN 0.368 nan 8.230 nan 0.000 0.432 77 c N 0.119 118.671 118.600 -0.080 0.000 2.448 77 c HA 0.080 4.651 4.570 0.002 0.000 0.280 77 c C 2.730 176.850 174.090 0.051 0.000 1.398 77 c CA 0.257 56.570 56.329 -0.026 0.000 1.774 77 c CB -1.910 40.574 42.510 -0.044 0.000 1.888 77 c HN 0.791 nan 8.230 nan 0.000 0.519 78 G N 0.778 109.602 108.800 0.040 0.000 2.418 78 G HA2 -0.073 3.888 3.960 0.002 0.000 0.217 78 G HA3 -0.073 3.888 3.960 0.002 0.000 0.217 78 G C 1.875 176.680 174.900 -0.159 0.000 1.158 78 G CA 1.008 46.144 45.100 0.061 0.000 0.771 78 G HN 0.580 nan 8.290 nan 0.000 0.545 79 A N 0.074 122.574 122.820 -0.534 0.000 1.930 79 A HA 0.104 4.425 4.320 0.002 0.000 0.217 79 A C 2.601 179.927 177.584 -0.430 0.000 1.175 79 A CA 1.746 53.143 52.037 -1.066 0.000 0.627 79 A CB -0.576 17.733 19.000 -1.152 0.000 0.815 79 A HN 0.252 nan 8.150 nan 0.000 0.443 80 V N 0.088 119.871 119.914 -0.220 0.000 2.295 80 V HA -0.265 3.856 4.120 0.002 0.000 0.246 80 V C 2.553 178.631 176.094 -0.027 0.000 1.049 80 V CA 2.021 64.268 62.300 -0.089 0.000 1.024 80 V CB -0.752 31.049 31.823 -0.037 0.000 0.648 80 V HN 0.574 nan 8.190 nan 0.000 0.447 81 L N -0.013 121.218 121.223 0.013 0.000 2.093 81 L HA -0.126 4.215 4.340 0.002 0.000 0.208 81 L C 2.703 179.588 176.870 0.025 0.000 1.085 81 L CA 1.360 56.228 54.840 0.048 0.000 0.755 81 L CB -0.762 41.344 42.059 0.077 0.000 0.904 81 L HN 0.355 nan 8.230 nan 0.000 0.435 82 A N 0.240 123.062 122.820 0.004 0.000 1.940 82 A HA -0.223 4.098 4.320 0.002 0.000 0.219 82 A C 2.386 179.987 177.584 0.029 0.000 1.176 82 A CA 1.598 53.663 52.037 0.047 0.000 0.631 82 A CB -0.439 18.624 19.000 0.106 0.000 0.814 82 A HN 0.332 nan 8.150 nan 0.000 0.446 83 R N -0.842 119.652 120.500 -0.010 0.000 2.092 83 R HA -0.043 4.298 4.340 0.002 0.000 0.231 83 R C 2.020 178.329 176.300 0.016 0.000 1.119 83 R CA 1.289 57.391 56.100 0.003 0.000 0.970 83 R CB -0.488 29.802 30.300 -0.016 0.000 0.864 83 R HN 0.384 nan 8.270 nan 0.000 0.440 84 V N 1.644 121.570 119.914 0.019 0.000 2.287 84 V HA -0.260 3.861 4.120 0.002 0.000 0.248 84 V C 1.507 177.615 176.094 0.023 0.000 1.053 84 V CA 1.970 64.285 62.300 0.025 0.000 1.027 84 V CB -0.442 31.400 31.823 0.033 0.000 0.646 84 V HN 0.270 nan 8.190 nan 0.000 0.447 85 D N 0.597 121.012 120.400 0.026 0.000 2.149 85 D HA -0.125 4.517 4.640 0.002 0.000 0.198 85 D C 2.027 178.343 176.300 0.027 0.000 0.990 85 D CA 1.683 55.699 54.000 0.026 0.000 0.839 85 D CB -0.255 40.566 40.800 0.035 0.000 0.948 85 D HN 0.488 nan 8.370 nan 0.000 0.460 86 A N -0.465 122.373 122.820 0.030 0.000 2.238 86 A HA 0.388 4.709 4.320 0.002 0.000 0.208 86 A C 1.771 179.370 177.584 0.024 0.000 1.177 86 A CA 1.090 53.145 52.037 0.030 0.000 0.804 86 A CB -0.204 18.817 19.000 0.036 0.000 0.823 86 A HN 0.254 nan 8.150 nan 0.000 0.482 87 G N -0.559 108.254 108.800 0.022 0.000 2.143 87 G HA2 -0.231 3.730 3.960 0.002 0.000 0.248 87 G HA3 -0.231 3.730 3.960 0.002 0.000 0.248 87 G C 0.242 175.155 174.900 0.021 0.000 0.991 87 G CA 0.505 45.617 45.100 0.020 0.000 0.689 87 G HN 0.452 nan 8.290 nan 0.000 0.522 88 D N -0.071 120.342 120.400 0.022 0.000 2.349 88 D HA 0.316 4.957 4.640 0.002 0.000 0.214 88 D C 0.834 177.146 176.300 0.020 0.000 1.063 88 D CA 0.931 54.944 54.000 0.021 0.000 0.847 88 D CB 0.789 41.602 40.800 0.022 0.000 0.933 88 D HN 0.600 nan 8.370 nan 0.000 0.513 89 E N 0.141 120.353 120.200 0.021 0.000 2.392 89 E HA 0.349 4.700 4.350 0.002 0.000 0.279 89 E C -1.824 174.791 176.600 0.026 0.000 0.964 89 E CA -0.595 55.818 56.400 0.022 0.000 0.777 89 E CB 1.323 31.033 29.700 0.017 0.000 1.249 89 E HN -0.311 nan 8.360 nan 0.000 0.449 90 Q N 2.348 122.165 119.800 0.028 0.000 2.323 90 Q HA 0.447 4.788 4.340 0.002 0.000 0.271 90 Q C 0.271 176.295 176.000 0.040 0.000 1.048 90 Q CA -0.397 55.425 55.803 0.031 0.000 0.792 90 Q CB 1.922 30.676 28.738 0.027 0.000 1.280 90 Q HN 0.624 nan 8.270 nan 0.000 0.441 91 L N 0.849 122.104 121.223 0.053 0.000 2.191 91 L HA -0.181 4.160 4.340 0.002 0.000 0.212 91 L C 0.731 177.633 176.870 0.054 0.000 1.103 91 L CA 1.255 56.142 54.840 0.078 0.000 0.769 91 L CB 0.054 42.181 42.059 0.113 0.000 0.908 91 L HN 0.728 nan 8.230 nan 0.000 0.438 92 E N -0.546 119.676 120.200 0.038 0.000 2.481 92 E HA -0.014 4.337 4.350 0.002 0.000 0.195 92 E C 0.753 177.363 176.600 0.017 0.000 1.047 92 E CA -0.072 56.344 56.400 0.026 0.000 0.867 92 E CB -0.025 29.689 29.700 0.023 0.000 0.858 92 E HN 0.207 nan 8.360 nan 0.000 0.513 93 R N 2.014 122.525 120.500 0.019 0.000 2.449 93 R HA 0.048 4.389 4.340 0.002 0.000 0.296 93 R C -0.171 176.127 176.300 -0.003 0.000 1.047 93 R CA -0.049 56.061 56.100 0.016 0.000 1.018 93 R CB 0.404 30.718 30.300 0.023 0.000 0.962 93 R HN -0.136 nan 8.270 nan 0.000 0.428 94 K N 5.126 125.518 120.400 -0.014 0.000 2.234 94 K HA 0.234 4.555 4.320 0.002 0.000 0.282 94 K C -0.758 175.779 176.600 -0.106 0.000 1.039 94 K CA -0.355 55.880 56.287 -0.088 0.000 0.928 94 K CB 0.738 33.165 32.500 -0.122 0.000 1.039 94 K HN 0.533 nan 8.250 nan 0.000 0.470 95 I N 4.892 125.386 120.570 -0.126 0.000 2.378 95 I HA 0.233 4.404 4.170 0.002 0.000 0.291 95 I C -0.094 175.978 176.117 -0.075 0.000 0.992 95 I CA -0.889 60.396 61.300 -0.025 0.000 1.154 95 I CB 1.245 39.276 38.000 0.053 0.000 1.315 95 I HN 0.610 nan 8.210 nan 0.000 0.448 96 H N 6.031 125.187 119.070 0.143 0.000 2.499 96 H HA 0.518 5.075 4.556 0.002 0.000 0.340 96 H C -1.130 174.295 175.328 0.162 0.000 1.148 96 H CA -0.275 55.809 56.048 0.061 0.000 1.215 96 H CB 2.075 31.828 29.762 -0.015 0.000 1.529 96 H HN 0.527 nan 8.280 nan 0.000 0.510 97 Y N -0.998 119.377 120.300 0.125 0.000 2.829 97 Y HA 0.681 5.232 4.550 0.002 0.000 0.322 97 Y C -0.740 175.193 175.900 0.055 0.000 1.357 97 Y CA -1.346 56.794 58.100 0.068 0.000 1.081 97 Y CB 1.233 39.717 38.460 0.040 0.000 1.339 97 Y HN 0.398 nan 8.280 nan 0.000 0.469 98 R N -0.367 120.262 120.500 0.216 0.000 2.869 98 R HA 0.323 4.664 4.340 0.002 0.000 0.263 98 R C 0.605 176.979 176.300 0.123 0.000 1.066 98 R CA -1.069 55.089 56.100 0.097 0.000 0.960 98 R CB 1.390 31.725 30.300 0.059 0.000 1.221 98 R HN 0.600 nan 8.270 nan 0.000 0.474 99 Q N 1.284 121.122 119.800 0.064 0.000 2.152 99 Q HA -0.247 4.095 4.340 0.002 0.000 0.206 99 Q C 1.815 177.844 176.000 0.048 0.000 0.985 99 Q CA 2.133 57.970 55.803 0.056 0.000 0.863 99 Q CB -0.033 28.721 28.738 0.027 0.000 0.904 99 Q HN 0.641 nan 8.270 nan 0.000 0.422 100 Q N -0.105 119.715 119.800 0.034 0.000 2.291 100 Q HA -0.139 4.202 4.340 0.002 0.000 0.206 100 Q C 0.600 176.602 176.000 0.004 0.000 0.976 100 Q CA 1.334 57.142 55.803 0.009 0.000 0.875 100 Q CB -0.026 28.709 28.738 -0.006 0.000 0.927 100 Q HN 0.274 nan 8.270 nan 0.000 0.450 101 D N 0.715 121.138 120.400 0.039 0.000 2.348 101 D HA 0.121 4.762 4.640 0.002 0.000 0.211 101 D C 0.224 176.534 176.300 0.017 0.000 0.998 101 D CA 0.250 54.261 54.000 0.018 0.000 0.873 101 D CB 0.352 41.188 40.800 0.058 0.000 0.925 101 D HN 0.284 nan 8.370 nan 0.000 0.524 102 L N 1.910 123.160 121.223 0.046 0.000 2.290 102 L HA 0.227 4.569 4.340 0.002 0.000 0.284 102 L C 0.418 177.305 176.870 0.028 0.000 1.078 102 L CA -0.486 54.381 54.840 0.045 0.000 0.815 102 L CB 1.348 43.447 42.059 0.067 0.000 1.162 102 L HN -0.192 nan 8.230 nan 0.000 0.435 103 V N -0.670 119.264 119.914 0.034 0.000 3.155 103 V HA 0.543 4.664 4.120 0.002 0.000 0.313 103 V C -0.335 175.791 176.094 0.054 0.000 1.162 103 V CA -1.040 61.287 62.300 0.044 0.000 1.048 103 V CB 1.974 33.834 31.823 0.062 0.000 1.092 103 V HN 0.596 nan 8.190 nan 0.000 0.447 104 D N -0.328 120.111 120.400 0.066 0.000 2.390 104 D HA 0.138 4.779 4.640 0.002 0.000 0.236 104 D C -0.273 176.114 176.300 0.145 0.000 1.189 104 D CA 1.014 55.042 54.000 0.047 0.000 0.887 104 D CB -0.218 40.629 40.800 0.078 0.000 1.198 104 D HN 0.776 nan 8.370 nan 0.000 0.444 105 Y N -0.107 120.207 120.300 0.023 0.000 3.125 105 Y HA -0.235 4.316 4.550 0.002 0.000 0.200 105 Y C 0.222 176.131 175.900 0.015 0.000 1.373 105 Y CA 0.796 58.908 58.100 0.020 0.000 1.180 105 Y CB -1.804 36.672 38.460 0.026 0.000 1.381 105 Y HN 0.151 nan 8.280 nan 0.000 0.501 106 S N 0.197 115.951 115.700 0.090 0.000 2.139 106 S HA 0.190 4.661 4.470 0.002 0.000 0.183 106 S C -1.227 173.401 174.600 0.046 0.000 1.473 106 S CA -0.576 57.663 58.200 0.065 0.000 1.263 106 S CB 0.884 64.112 63.200 0.047 0.000 1.170 106 S HN 0.264 nan 8.310 nan 0.000 0.430 107 P HA -0.049 nan 4.420 nan 0.000 0.218 107 P C 1.282 178.605 177.300 0.039 0.000 1.149 107 P CA 0.848 63.968 63.100 0.032 0.000 0.817 107 P CB 0.153 31.875 31.700 0.038 0.000 0.785 108 V N 1.022 120.973 119.914 0.061 0.000 2.374 108 V HA -0.127 3.994 4.120 0.002 0.000 0.241 108 V C 2.949 179.152 176.094 0.181 0.000 1.034 108 V CA 2.163 64.529 62.300 0.111 0.000 1.037 108 V CB -1.523 30.364 31.823 0.107 0.000 0.682 108 V HN 0.221 nan 8.190 nan 0.000 0.463 109 S N 1.783 117.561 115.700 0.130 0.000 2.382 109 S HA -0.275 4.196 4.470 0.002 0.000 0.228 109 S C 1.853 176.606 174.600 0.256 0.000 1.027 109 S CA 1.689 59.989 58.200 0.167 0.000 0.991 109 S CB -0.632 62.541 63.200 -0.044 0.000 0.823 109 S HN 0.866 nan 8.310 nan 0.000 0.469 110 E N 1.543 121.830 120.200 0.145 0.000 2.204 110 E HA -0.142 4.209 4.350 0.002 0.000 0.194 110 E C 2.104 178.747 176.600 0.071 0.000 0.989 110 E CA 0.893 57.368 56.400 0.125 0.000 0.824 110 E CB -0.247 29.489 29.700 0.061 0.000 0.756 110 E HN 0.439 nan 8.360 nan 0.000 0.477 111 K N 0.836 121.242 120.400 0.009 0.000 2.155 111 K HA -0.123 4.198 4.320 0.002 0.000 0.203 111 K C 1.057 177.523 176.600 -0.224 0.000 1.052 111 K CA 0.996 57.195 56.287 -0.146 0.000 0.948 111 K CB -0.055 32.288 32.500 -0.261 0.000 0.728 111 K HN 0.369 nan 8.250 nan 0.000 0.448 112 H N 0.551 119.671 119.070 0.085 0.000 2.519 112 H HA 0.015 4.572 4.556 0.002 0.000 0.289 112 H C 1.512 176.811 175.328 -0.050 0.000 1.040 112 H CA -0.086 55.994 56.048 0.054 0.000 1.165 112 H CB 0.467 30.289 29.762 0.100 0.000 1.462 112 H HN 0.084 nan 8.280 nan 0.000 0.555 113 L N 1.369 122.600 121.223 0.013 0.000 2.043 113 L HA -0.181 4.161 4.340 0.002 0.000 0.212 113 L C 2.327 179.048 176.870 -0.247 0.000 1.075 113 L CA 1.989 56.709 54.840 -0.201 0.000 0.752 113 L CB -0.434 41.604 42.059 -0.035 0.000 0.891 113 L HN 0.200 nan 8.230 nan 0.000 0.432 114 A N -1.657 121.103 122.820 -0.101 0.000 2.067 114 A HA -0.090 4.231 4.320 0.002 0.000 0.217 114 A C 1.767 179.337 177.584 -0.024 0.000 1.156 114 A CA 1.561 53.560 52.037 -0.063 0.000 0.683 114 A CB -0.384 18.597 19.000 -0.031 0.000 0.808 114 A HN 0.578 nan 8.150 nan 0.000 0.455 115 D N -1.583 118.814 120.400 -0.005 0.000 2.423 115 D HA 0.338 4.980 4.640 0.002 0.000 0.208 115 D C 1.142 177.449 176.300 0.011 0.000 1.068 115 D CA 1.173 55.205 54.000 0.054 0.000 0.860 115 D CB 0.439 41.296 40.800 0.095 0.000 0.992 115 D HN 0.557 nan 8.370 nan 0.000 0.504 116 G N 1.032 109.764 108.800 -0.113 0.000 2.795 116 G HA2 -0.171 3.790 3.960 0.002 0.000 0.664 116 G HA3 -0.171 3.790 3.960 0.002 0.000 0.664 116 G C -0.606 174.259 174.900 -0.059 0.000 1.381 116 G CA -0.421 44.547 45.100 -0.220 0.000 0.853 116 G HN 0.073 nan 8.290 nan 0.000 0.545 117 M N 0.442 120.040 119.600 -0.004 0.000 2.531 117 M HA 0.495 4.977 4.480 0.002 0.000 0.286 117 M C 0.665 176.919 176.300 -0.077 0.000 1.232 117 M CA -0.407 54.856 55.300 -0.062 0.000 0.877 117 M CB 2.652 35.245 32.600 -0.011 0.000 1.726 117 M HN 1.132 nan 8.290 nan 0.000 0.463 118 T N -1.211 113.293 114.554 -0.084 0.000 2.868 118 T HA 0.286 4.637 4.350 0.002 0.000 0.292 118 T C 1.086 175.762 174.700 -0.041 0.000 1.028 118 T CA -0.836 61.234 62.100 -0.050 0.000 1.059 118 T CB 0.900 69.752 68.868 -0.026 0.000 0.991 118 T HN 0.413 nan 8.240 nan 0.000 0.531 119 V N 2.661 122.564 119.914 -0.018 0.000 2.324 119 V HA -0.098 4.023 4.120 0.002 0.000 0.250 119 V C 2.884 178.966 176.094 -0.021 0.000 1.060 119 V CA 2.487 64.776 62.300 -0.019 0.000 1.042 119 V CB -1.566 30.263 31.823 0.009 0.000 0.650 119 V HN 1.130 nan 8.190 nan 0.000 0.450 120 G N -0.822 108.010 108.800 0.052 0.000 2.418 120 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 120 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 120 G C 1.464 176.384 174.900 0.034 0.000 1.158 120 G CA 0.834 46.031 45.100 0.162 0.000 0.771 120 G HN 0.574 nan 8.290 nan 0.000 0.545 121 E N -0.080 120.108 120.200 -0.020 0.000 2.106 121 E HA -0.002 4.349 4.350 0.002 0.000 0.192 121 E C 2.532 179.037 176.600 -0.158 0.000 0.984 121 E CA 0.354 56.707 56.400 -0.077 0.000 0.806 121 E CB -0.135 29.503 29.700 -0.104 0.000 0.750 121 E HN 0.386 nan 8.360 nan 0.000 0.458 122 L N 0.107 121.230 121.223 -0.167 0.000 2.056 122 L HA -0.217 4.124 4.340 0.002 0.000 0.207 122 L C 2.543 179.219 176.870 -0.323 0.000 1.078 122 L CA 0.749 55.469 54.840 -0.200 0.000 0.749 122 L CB -0.341 41.622 42.059 -0.160 0.000 0.901 122 L HN 0.308 nan 8.230 nan 0.000 0.433 123 c N -0.414 117.901 118.600 -0.475 0.000 2.429 123 c HA -0.154 4.417 4.570 0.002 0.000 0.277 123 c C 3.149 176.593 174.090 -1.078 0.000 1.262 123 c CA 0.706 56.522 56.329 -0.855 0.000 1.733 123 c CB -0.941 40.758 42.510 -1.352 0.000 2.010 123 c HN 0.624 nan 8.230 nan 0.000 0.483 124 A N 0.340 122.562 122.820 -0.997 0.000 1.908 124 A HA -0.034 4.288 4.320 0.002 0.000 0.218 124 A C 2.341 179.720 177.584 -0.342 0.000 1.181 124 A CA 2.307 53.942 52.037 -0.671 0.000 0.627 124 A CB -0.900 17.990 19.000 -0.184 0.000 0.818 124 A HN 0.603 nan 8.150 nan 0.000 0.445 125 A N -0.379 122.286 122.820 -0.258 0.000 1.898 125 A HA 0.237 4.559 4.320 0.002 0.000 0.216 125 A C 2.518 180.002 177.584 -0.166 0.000 1.181 125 A CA 1.932 53.879 52.037 -0.149 0.000 0.620 125 A CB -1.024 17.919 19.000 -0.095 0.000 0.819 125 A HN 1.049 nan 8.150 nan 0.000 0.442 126 A N -0.052 122.627 122.820 -0.236 0.000 1.877 126 A HA -0.094 4.227 4.320 0.002 0.000 0.216 126 A C 2.149 179.596 177.584 -0.228 0.000 1.186 126 A CA 1.664 53.564 52.037 -0.229 0.000 0.620 126 A CB -0.563 18.267 19.000 -0.283 0.000 0.822 126 A HN 0.492 nan 8.150 nan 0.000 0.443 127 I N -0.369 120.038 120.570 -0.273 0.000 2.277 127 I HA -0.164 4.008 4.170 0.002 0.000 0.243 127 I C 2.808 178.863 176.117 -0.103 0.000 1.094 127 I CA 1.770 62.959 61.300 -0.185 0.000 1.393 127 I CB -0.386 37.517 38.000 -0.161 0.000 1.078 127 I HN 0.535 nan 8.210 nan 0.000 0.417 128 T N -1.729 112.768 114.554 -0.096 0.000 3.043 128 T HA 0.034 4.385 4.350 0.002 0.000 0.263 128 T C 1.404 176.085 174.700 -0.031 0.000 1.094 128 T CA 0.647 62.726 62.100 -0.035 0.000 1.127 128 T CB 0.190 69.058 68.868 -0.002 0.000 0.905 128 T HN 0.115 nan 8.240 nan 0.000 0.490 129 M N 0.299 119.872 119.600 -0.045 0.000 2.289 129 M HA 0.386 4.868 4.480 0.002 0.000 0.335 129 M C 0.536 176.826 176.300 -0.017 0.000 0.961 129 M CA -0.057 55.233 55.300 -0.018 0.000 1.018 129 M CB 0.169 32.767 32.600 -0.003 0.000 1.678 129 M HN 0.213 nan 8.290 nan 0.000 0.589 130 S N 2.461 118.130 115.700 -0.051 0.000 3.581 130 S HA -0.130 4.341 4.470 0.002 0.000 0.354 130 S C 0.180 174.769 174.600 -0.018 0.000 1.059 130 S CA 0.714 58.881 58.200 -0.055 0.000 1.060 130 S CB -1.443 61.725 63.200 -0.053 0.000 0.908 130 S HN 0.639 nan 8.310 nan 0.000 0.475 131 D N 0.836 121.219 120.400 -0.028 0.000 2.382 131 D HA 0.100 4.742 4.640 0.002 0.000 0.259 131 D C 1.161 177.464 176.300 0.005 0.000 1.224 131 D CA -0.113 53.889 54.000 0.003 0.000 0.894 131 D CB 0.365 41.152 40.800 -0.022 0.000 1.127 131 D HN 0.203 nan 8.370 nan 0.000 0.487 132 N N 1.838 120.575 118.700 0.061 0.000 2.135 132 N HA -0.122 4.619 4.740 0.002 0.000 0.186 132 N C 1.695 177.244 175.510 0.065 0.000 1.027 132 N CA 0.762 53.864 53.050 0.088 0.000 0.849 132 N CB -0.154 38.415 38.487 0.136 0.000 1.002 132 N HN 0.290 nan 8.380 nan 0.000 0.425 133 S N 0.845 116.560 115.700 0.025 0.000 2.382 133 S HA -0.030 4.441 4.470 0.002 0.000 0.228 133 S C 2.058 176.599 174.600 -0.099 0.000 1.027 133 S CA 0.967 59.147 58.200 -0.032 0.000 0.991 133 S CB -0.286 62.872 63.200 -0.069 0.000 0.823 133 S HN 0.482 nan 8.310 nan 0.000 0.469 134 A N 1.796 124.550 122.820 -0.109 0.000 1.883 134 A HA -0.022 4.300 4.320 0.002 0.000 0.217 134 A C 2.381 179.909 177.584 -0.092 0.000 1.186 134 A CA 1.889 53.840 52.037 -0.143 0.000 0.624 134 A CB -1.199 17.721 19.000 -0.133 0.000 0.822 134 A HN 0.533 nan 8.150 nan 0.000 0.444 135 A N -0.071 122.723 122.820 -0.043 0.000 1.902 135 A HA -0.203 4.119 4.320 0.002 0.000 0.217 135 A C 1.935 179.599 177.584 0.134 0.000 1.181 135 A CA 1.905 53.949 52.037 0.011 0.000 0.623 135 A CB -0.652 18.370 19.000 0.037 0.000 0.818 135 A HN 0.542 nan 8.150 nan 0.000 0.443 136 N N 0.119 118.925 118.700 0.178 0.000 2.166 136 N HA -0.082 4.659 4.740 0.002 0.000 0.186 136 N C 1.615 177.279 175.510 0.255 0.000 1.019 136 N CA 1.288 54.533 53.050 0.325 0.000 0.856 136 N CB -0.492 38.153 38.487 0.263 0.000 0.993 136 N HN 0.524 nan 8.380 nan 0.000 0.426 137 L N 0.310 121.571 121.223 0.064 0.000 2.046 137 L HA -0.102 4.239 4.340 0.002 0.000 0.208 137 L C 2.145 179.047 176.870 0.053 0.000 1.077 137 L CA 0.797 55.646 54.840 0.015 0.000 0.747 137 L CB -0.435 41.544 42.059 -0.134 0.000 0.896 137 L HN 0.125 nan 8.230 nan 0.000 0.432 138 L N -0.695 120.540 121.223 0.020 0.000 2.046 138 L HA -0.233 4.109 4.340 0.002 0.000 0.208 138 L C 2.533 179.429 176.870 0.045 0.000 1.077 138 L CA 1.084 55.926 54.840 0.004 0.000 0.747 138 L CB -0.429 41.597 42.059 -0.055 0.000 0.896 138 L HN 0.247 nan 8.230 nan 0.000 0.432 139 L N -0.316 120.966 121.223 0.098 0.000 2.079 139 L HA -0.249 4.092 4.340 0.002 0.000 0.210 139 L C 2.818 179.741 176.870 0.089 0.000 1.081 139 L CA 1.250 56.112 54.840 0.037 0.000 0.752 139 L CB -0.552 41.450 42.059 -0.094 0.000 0.896 139 L HN 0.281 nan 8.230 nan 0.000 0.433 140 A N -0.399 122.590 122.820 0.281 0.000 1.972 140 A HA -0.225 4.096 4.320 0.002 0.000 0.219 140 A C 2.341 180.009 177.584 0.140 0.000 1.169 140 A CA 2.094 54.307 52.037 0.294 0.000 0.635 140 A CB -0.871 18.286 19.000 0.263 0.000 0.810 140 A HN 0.556 nan 8.150 nan 0.000 0.446 141 T N -2.299 112.305 114.554 0.084 0.000 3.035 141 T HA 0.015 4.366 4.350 0.002 0.000 0.268 141 T C 1.166 175.878 174.700 0.021 0.000 1.109 141 T CA 1.349 63.476 62.100 0.045 0.000 1.119 141 T CB -0.505 68.377 68.868 0.024 0.000 0.900 141 T HN 0.822 nan 8.240 nan 0.000 0.503 142 V N -2.684 117.234 119.914 0.006 0.000 3.376 142 V HA 0.752 4.873 4.120 0.002 0.000 0.313 142 V C 1.393 177.483 176.094 -0.007 0.000 1.393 142 V CA -0.148 62.137 62.300 -0.024 0.000 1.125 142 V CB -0.734 31.041 31.823 -0.080 0.000 1.037 142 V HN 0.670 nan 8.190 nan 0.000 0.440 143 G N -0.885 107.928 108.800 0.022 0.000 2.130 143 G HA2 0.236 4.198 3.960 0.002 0.000 0.216 143 G HA3 0.236 4.198 3.960 0.002 0.000 0.216 143 G C 1.110 176.010 174.900 -0.001 0.000 0.999 143 G CA 0.113 45.232 45.100 0.032 0.000 0.686 143 G HN 2.312 nan 8.290 nan 0.000 0.515 144 G N -0.892 107.871 108.800 -0.062 0.000 2.750 144 G HA2 0.058 4.019 3.960 0.002 0.000 0.228 144 G HA3 0.058 4.019 3.960 0.002 0.000 0.228 144 G C -0.776 173.866 174.900 -0.430 0.000 1.367 144 G CA 0.316 45.206 45.100 -0.350 0.000 0.871 144 G HN 0.627 nan 8.290 nan 0.000 0.560 145 P HA -0.047 nan 4.420 nan 0.000 0.216 145 P C 2.263 179.425 177.300 -0.230 0.000 1.153 145 P CA 3.179 66.000 63.100 -0.464 0.000 0.858 145 P CB -0.181 31.199 31.700 -0.532 0.000 0.789 146 A N -0.323 122.400 122.820 -0.161 0.000 1.902 146 A HA -0.065 4.256 4.320 0.002 0.000 0.217 146 A C 2.493 180.054 177.584 -0.039 0.000 1.181 146 A CA 2.018 54.011 52.037 -0.073 0.000 0.623 146 A CB -1.839 17.141 19.000 -0.033 0.000 0.818 146 A HN 0.279 nan 8.150 nan 0.000 0.443 147 G N -0.305 108.470 108.800 -0.041 0.000 2.418 147 G HA2 -0.130 3.832 3.960 0.002 0.000 0.217 147 G HA3 -0.130 3.832 3.960 0.002 0.000 0.217 147 G C 1.470 176.388 174.900 0.031 0.000 1.158 147 G CA 1.176 46.276 45.100 -0.000 0.000 0.771 147 G HN 0.447 nan 8.290 nan 0.000 0.545 148 L N 1.009 122.226 121.223 -0.010 0.000 2.093 148 L HA 0.028 4.369 4.340 0.002 0.000 0.208 148 L C 2.895 179.838 176.870 0.121 0.000 1.085 148 L CA 2.342 57.217 54.840 0.059 0.000 0.755 148 L CB -0.885 41.178 42.059 0.008 0.000 0.904 148 L HN 0.175 nan 8.230 nan 0.000 0.435 149 T N -0.300 114.274 114.554 0.033 0.000 2.788 149 T HA -0.127 4.224 4.350 0.002 0.000 0.268 149 T C 1.911 176.638 174.700 0.045 0.000 1.044 149 T CA 1.188 63.304 62.100 0.026 0.000 1.139 149 T CB -0.448 68.407 68.868 -0.023 0.000 0.867 149 T HN 0.504 nan 8.240 nan 0.000 0.454 150 A N 1.147 124.000 122.820 0.055 0.000 1.902 150 A HA -0.036 4.285 4.320 0.002 0.000 0.217 150 A C 1.990 179.629 177.584 0.092 0.000 1.181 150 A CA 1.327 53.399 52.037 0.057 0.000 0.623 150 A CB -0.957 18.077 19.000 0.057 0.000 0.818 150 A HN 0.499 nan 8.150 nan 0.000 0.443 151 F N 0.577 120.526 119.950 -0.001 0.000 2.126 151 F HA -0.158 4.371 4.527 0.002 0.000 0.299 151 F C 1.846 177.653 175.800 0.012 0.000 1.096 151 F CA 1.737 59.742 58.000 0.009 0.000 1.255 151 F CB -0.374 38.635 39.000 0.015 0.000 0.997 151 F HN 0.148 nan 8.300 nan 0.000 0.479 152 L N 0.097 121.299 121.223 -0.036 0.000 2.012 152 L HA -0.248 4.093 4.340 0.002 0.000 0.210 152 L C 2.758 179.537 176.870 -0.150 0.000 1.073 152 L CA 1.255 56.016 54.840 -0.131 0.000 0.748 152 L CB -0.652 41.414 42.059 0.010 0.000 0.891 152 L HN 0.029 nan 8.230 nan 0.000 0.431 153 R N -0.186 120.265 120.500 -0.081 0.000 2.096 153 R HA -0.212 4.130 4.340 0.002 0.000 0.235 153 R C 2.078 178.319 176.300 -0.098 0.000 1.127 153 R CA 1.392 57.451 56.100 -0.069 0.000 0.968 153 R CB -0.781 29.499 30.300 -0.034 0.000 0.861 153 R HN 0.547 nan 8.270 nan 0.000 0.440 154 Q N 1.252 120.976 119.800 -0.128 0.000 2.135 154 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 154 Q C 1.828 177.716 176.000 -0.187 0.000 0.981 154 Q CA 1.583 57.305 55.803 -0.134 0.000 0.856 154 Q CB -0.064 28.607 28.738 -0.111 0.000 0.902 154 Q HN 0.543 nan 8.270 nan 0.000 0.425 155 I N -4.159 116.228 120.570 -0.306 0.000 3.812 155 I HA 0.399 4.570 4.170 0.002 0.000 0.320 155 I C 0.901 176.926 176.117 -0.153 0.000 1.276 155 I CA 0.627 61.769 61.300 -0.264 0.000 1.164 155 I CB 0.163 37.923 38.000 -0.401 0.000 1.009 155 I HN 0.274 nan 8.210 nan 0.000 0.431 156 G N 1.508 110.235 108.800 -0.120 0.000 2.141 156 G HA2 -0.260 3.701 3.960 0.002 0.000 0.231 156 G HA3 -0.260 3.701 3.960 0.002 0.000 0.231 156 G C -0.238 174.628 174.900 -0.058 0.000 0.984 156 G CA 0.199 45.255 45.100 -0.073 0.000 0.660 156 G HN 0.561 nan 8.290 nan 0.000 0.525 157 D N 0.601 120.960 120.400 -0.069 0.000 2.396 157 D HA 0.352 4.993 4.640 0.002 0.000 0.225 157 D C 0.852 177.133 176.300 -0.033 0.000 1.121 157 D CA -0.582 53.394 54.000 -0.040 0.000 0.853 157 D CB 0.111 40.892 40.800 -0.032 0.000 1.043 157 D HN 0.109 nan 8.370 nan 0.000 0.500 158 N N 2.798 121.484 118.700 -0.023 0.000 2.268 158 N HA 0.034 4.775 4.740 0.002 0.000 0.204 158 N C 0.918 176.419 175.510 -0.015 0.000 1.124 158 N CA 0.068 53.105 53.050 -0.020 0.000 0.838 158 N CB 1.401 39.876 38.487 -0.020 0.000 0.994 158 N HN 0.269 nan 8.380 nan 0.000 0.489 159 V N -0.344 119.564 119.914 -0.009 0.000 2.948 159 V HA 0.060 4.181 4.120 0.002 0.000 0.234 159 V C 0.759 176.850 176.094 -0.006 0.000 1.205 159 V CA 0.636 62.932 62.300 -0.006 0.000 1.234 159 V CB -0.055 31.770 31.823 0.004 0.000 1.020 159 V HN 0.051 nan 8.190 nan 0.000 0.491 160 T N 4.334 118.891 114.554 0.005 0.000 2.928 160 T HA 0.346 4.697 4.350 0.002 0.000 0.305 160 T C -0.055 174.642 174.700 -0.005 0.000 1.035 160 T CA 0.246 62.352 62.100 0.010 0.000 1.145 160 T CB 0.010 68.901 68.868 0.039 0.000 0.963 160 T HN 0.611 nan 8.240 nan 0.000 0.545 161 R N 1.641 122.127 120.500 -0.023 0.000 2.584 161 R HA 0.687 5.028 4.340 0.002 0.000 0.276 161 R C -1.981 174.266 176.300 -0.087 0.000 1.046 161 R CA -1.107 54.965 56.100 -0.047 0.000 0.906 161 R CB 0.988 31.258 30.300 -0.051 0.000 1.215 161 R HN 0.413 nan 8.270 nan 0.000 0.449 162 L N 2.148 123.297 121.223 -0.123 0.000 2.313 162 L HA 0.434 4.776 4.340 0.002 0.000 0.283 162 L C -0.739 175.999 176.870 -0.220 0.000 1.013 162 L CA 0.184 54.886 54.840 -0.230 0.000 0.816 162 L CB 1.946 43.802 42.059 -0.339 0.000 1.236 162 L HN 0.846 nan 8.230 nan 0.000 0.419 163 D N 2.072 122.341 120.400 -0.217 0.000 2.482 163 D HA 0.242 4.883 4.640 0.002 0.000 0.251 163 D C 0.008 176.204 176.300 -0.172 0.000 1.073 163 D CA 0.219 54.123 54.000 -0.160 0.000 0.892 163 D CB 0.535 41.275 40.800 -0.099 0.000 1.202 163 D HN 0.378 nan 8.370 nan 0.000 0.496 164 R N -0.693 119.683 120.500 -0.207 0.000 2.930 164 R HA 0.550 4.891 4.340 0.002 0.000 0.257 164 R C -1.126 175.038 176.300 -0.226 0.000 1.107 164 R CA -0.911 55.120 56.100 -0.114 0.000 0.999 164 R CB 1.284 31.577 30.300 -0.010 0.000 1.209 164 R HN -0.062 nan 8.270 nan 0.000 0.486 165 W N 0.409 121.658 121.300 -0.085 0.000 2.353 165 W HA 0.293 4.954 4.660 0.002 0.000 0.377 165 W C 0.312 176.808 176.519 -0.039 0.000 1.375 165 W CA -0.487 56.819 57.345 -0.065 0.000 1.503 165 W CB 0.349 29.795 29.460 -0.023 0.000 1.345 165 W HN 0.148 nan 8.180 nan 0.000 0.683 166 E N 0.642 121.011 120.200 0.282 0.000 2.384 166 E HA 0.039 4.390 4.350 0.002 0.000 0.266 166 E C 0.934 177.637 176.600 0.173 0.000 1.012 166 E CA 0.453 56.973 56.400 0.201 0.000 0.901 166 E CB 0.932 30.758 29.700 0.209 0.000 0.967 166 E HN 0.527 nan 8.360 nan 0.000 0.435 167 T N -0.993 113.637 114.554 0.127 0.000 3.069 167 T HA 0.074 4.426 4.350 0.002 0.000 0.252 167 T C 1.062 175.815 174.700 0.089 0.000 1.053 167 T CA -0.132 62.039 62.100 0.117 0.000 0.964 167 T CB 0.151 69.091 68.868 0.119 0.000 1.005 167 T HN 0.180 nan 8.240 nan 0.000 0.532 168 E N 2.051 122.302 120.200 0.084 0.000 2.209 168 E HA -0.046 4.305 4.350 0.002 0.000 0.196 168 E C 1.827 178.445 176.600 0.030 0.000 0.993 168 E CA 1.073 57.508 56.400 0.057 0.000 0.819 168 E CB -0.718 29.019 29.700 0.062 0.000 0.745 168 E HN 0.703 nan 8.360 nan 0.000 0.477 169 L N -0.608 120.624 121.223 0.014 0.000 2.450 169 L HA -0.031 4.310 4.340 0.002 0.000 0.224 169 L C 1.004 177.868 176.870 -0.009 0.000 1.149 169 L CA 1.444 56.261 54.840 -0.040 0.000 0.816 169 L CB -0.331 41.643 42.059 -0.141 0.000 0.932 169 L HN -0.012 nan 8.230 nan 0.000 0.449 170 N N 0.372 119.087 118.700 0.024 0.000 2.322 170 N HA -0.064 4.677 4.740 0.002 0.000 0.194 170 N C 1.358 176.883 175.510 0.025 0.000 1.126 170 N CA 0.436 53.505 53.050 0.031 0.000 0.845 170 N CB 0.230 38.738 38.487 0.035 0.000 0.976 170 N HN 0.649 nan 8.380 nan 0.000 0.475 171 E N 1.522 121.733 120.200 0.019 0.000 2.110 171 E HA -0.090 4.261 4.350 0.002 0.000 0.193 171 E C 0.345 176.953 176.600 0.012 0.000 0.988 171 E CA 0.799 57.210 56.400 0.018 0.000 0.804 171 E CB -0.011 29.697 29.700 0.013 0.000 0.745 171 E HN 0.249 nan 8.360 nan 0.000 0.458 172 A N 0.162 122.984 122.820 0.004 0.000 2.687 172 A HA -0.199 4.123 4.320 0.002 0.000 0.299 172 A C 0.119 177.699 177.584 -0.007 0.000 1.497 172 A CA 0.522 52.558 52.037 -0.000 0.000 0.751 172 A CB -2.425 16.586 19.000 0.018 0.000 1.048 172 A HN 0.329 nan 8.150 nan 0.000 0.464 173 L N 0.003 121.219 121.223 -0.013 0.000 2.453 173 L HA 0.271 4.612 4.340 0.002 0.000 0.272 173 L C -1.661 175.191 176.870 -0.029 0.000 1.182 173 L CA -1.700 53.131 54.840 -0.015 0.000 0.858 173 L CB 0.200 42.251 42.059 -0.014 0.000 1.120 173 L HN 0.198 nan 8.230 nan 0.000 0.474 174 P HA 0.045 nan 4.420 nan 0.000 0.264 174 P C 0.756 178.025 177.300 -0.052 0.000 1.193 174 P CA 0.535 63.610 63.100 -0.043 0.000 0.763 174 P CB 0.761 32.442 31.700 -0.031 0.000 0.810 175 G N 2.079 110.834 108.800 -0.074 0.000 2.184 175 G HA2 -0.248 3.713 3.960 0.002 0.000 0.264 175 G HA3 -0.248 3.713 3.960 0.002 0.000 0.264 175 G C 0.165 175.025 174.900 -0.067 0.000 0.975 175 G CA 0.014 45.069 45.100 -0.075 0.000 0.642 175 G HN 0.623 nan 8.290 nan 0.000 0.536 176 D N 0.595 120.958 120.400 -0.062 0.000 2.339 176 D HA 0.609 5.250 4.640 0.002 0.000 0.256 176 D C 1.392 177.653 176.300 -0.065 0.000 1.214 176 D CA 0.529 54.497 54.000 -0.053 0.000 0.877 176 D CB 0.883 41.657 40.800 -0.043 0.000 1.111 176 D HN 0.382 nan 8.370 nan 0.000 0.478 177 A N 5.218 128.002 122.820 -0.060 0.000 2.119 177 A HA -0.018 4.304 4.320 0.002 0.000 0.216 177 A C 1.199 178.745 177.584 -0.063 0.000 1.152 177 A CA 0.274 52.273 52.037 -0.064 0.000 0.708 177 A CB -0.012 18.955 19.000 -0.055 0.000 0.805 177 A HN 0.552 nan 8.150 nan 0.000 0.460 178 R N 1.254 121.719 120.500 -0.059 0.000 2.585 178 R HA 0.121 4.462 4.340 0.002 0.000 0.275 178 R C -0.499 175.753 176.300 -0.080 0.000 1.018 178 R CA 0.517 56.577 56.100 -0.066 0.000 1.072 178 R CB -0.000 30.266 30.300 -0.056 0.000 0.953 178 R HN 0.381 nan 8.270 nan 0.000 0.419 179 D N 0.142 120.480 120.400 -0.103 0.000 2.800 179 D HA -0.152 4.489 4.640 0.002 0.000 0.232 179 D C -0.162 176.083 176.300 -0.091 0.000 1.137 179 D CA 1.703 55.628 54.000 -0.126 0.000 0.718 179 D CB -1.234 39.480 40.800 -0.142 0.000 1.084 179 D HN 0.730 nan 8.370 nan 0.000 0.432 180 T N -3.754 110.752 114.554 -0.079 0.000 2.950 180 T HA 0.705 5.056 4.350 0.002 0.000 0.288 180 T C 0.162 174.826 174.700 -0.060 0.000 1.035 180 T CA -0.479 61.573 62.100 -0.080 0.000 1.028 180 T CB 3.319 72.137 68.868 -0.083 0.000 1.109 180 T HN 0.035 nan 8.240 nan 0.000 0.514 181 T N -0.020 114.487 114.554 -0.078 0.000 2.742 181 T HA 0.778 5.129 4.350 0.002 0.000 0.282 181 T C -0.824 173.883 174.700 0.012 0.000 1.025 181 T CA -0.325 61.761 62.100 -0.023 0.000 1.020 181 T CB 1.473 70.350 68.868 0.014 0.000 1.317 181 T HN 1.189 nan 8.240 nan 0.000 0.538 182 T N -0.144 114.453 114.554 0.072 0.000 2.908 182 T HA 0.580 4.931 4.350 0.002 0.000 0.290 182 T C -2.248 172.554 174.700 0.169 0.000 1.034 182 T CA -1.799 60.387 62.100 0.144 0.000 1.010 182 T CB 1.446 70.378 68.868 0.106 0.000 1.068 182 T HN 0.261 nan 8.240 nan 0.000 0.481 183 P HA -0.080 nan 4.420 nan 0.000 0.216 183 P C 1.676 179.050 177.300 0.124 0.000 1.153 183 P CA 1.713 64.919 63.100 0.178 0.000 0.858 183 P CB -0.218 31.552 31.700 0.116 0.000 0.789 184 A N -0.873 122.006 122.820 0.098 0.000 1.877 184 A HA -0.181 4.140 4.320 0.002 0.000 0.216 184 A C 2.392 180.014 177.584 0.064 0.000 1.186 184 A CA 2.260 54.338 52.037 0.068 0.000 0.620 184 A CB -1.521 17.509 19.000 0.051 0.000 0.822 184 A HN 0.122 nan 8.150 nan 0.000 0.443 185 S N -1.106 114.635 115.700 0.069 0.000 2.368 185 S HA -0.148 4.323 4.470 0.002 0.000 0.224 185 S C 2.008 176.653 174.600 0.075 0.000 1.029 185 S CA 1.774 60.009 58.200 0.058 0.000 0.988 185 S CB -0.313 62.916 63.200 0.049 0.000 0.838 185 S HN 0.563 nan 8.310 nan 0.000 0.462 186 M N 2.413 122.081 119.600 0.113 0.000 2.117 186 M HA 0.031 4.512 4.480 0.002 0.000 0.262 186 M C 1.957 178.319 176.300 0.104 0.000 1.065 186 M CA 1.499 56.881 55.300 0.138 0.000 1.114 186 M CB -0.964 31.777 32.600 0.235 0.000 1.361 186 M HN 0.234 nan 8.290 nan 0.000 0.408 187 A N -0.194 122.680 122.820 0.089 0.000 1.877 187 A HA 0.018 4.339 4.320 0.002 0.000 0.216 187 A C 2.408 180.025 177.584 0.054 0.000 1.186 187 A CA 2.322 54.398 52.037 0.065 0.000 0.620 187 A CB -1.551 17.481 19.000 0.054 0.000 0.822 187 A HN 0.651 nan 8.150 nan 0.000 0.443 188 A N -1.197 121.651 122.820 0.046 0.000 1.908 188 A HA -0.121 4.200 4.320 0.002 0.000 0.218 188 A C 2.320 179.924 177.584 0.033 0.000 1.181 188 A CA 2.418 54.474 52.037 0.032 0.000 0.627 188 A CB -1.327 17.686 19.000 0.023 0.000 0.818 188 A HN 0.436 nan 8.150 nan 0.000 0.445 189 T N 0.318 114.897 114.554 0.042 0.000 2.777 189 T HA -0.052 4.299 4.350 0.002 0.000 0.266 189 T C 1.800 176.539 174.700 0.065 0.000 1.040 189 T CA 1.375 63.501 62.100 0.045 0.000 1.141 189 T CB -0.369 68.534 68.868 0.057 0.000 0.868 189 T HN 0.368 nan 8.240 nan 0.000 0.444 190 L N 0.505 121.772 121.223 0.075 0.000 2.046 190 L HA -0.101 4.241 4.340 0.002 0.000 0.208 190 L C 2.836 179.746 176.870 0.067 0.000 1.077 190 L CA 1.440 56.328 54.840 0.080 0.000 0.747 190 L CB -0.464 41.642 42.059 0.079 0.000 0.896 190 L HN 0.159 nan 8.230 nan 0.000 0.432 191 R N 0.578 121.109 120.500 0.053 0.000 2.081 191 R HA -0.191 4.150 4.340 0.002 0.000 0.235 191 R C 2.318 178.639 176.300 0.034 0.000 1.131 191 R CA 1.538 57.662 56.100 0.040 0.000 0.960 191 R CB -0.018 30.300 30.300 0.030 0.000 0.856 191 R HN 0.267 nan 8.270 nan 0.000 0.436 192 K N 0.245 120.663 120.400 0.030 0.000 2.032 192 K HA -0.148 4.173 4.320 0.002 0.000 0.209 192 K C 2.137 178.762 176.600 0.042 0.000 1.048 192 K CA 1.651 57.952 56.287 0.022 0.000 0.927 192 K CB -0.184 32.317 32.500 0.001 0.000 0.712 192 K HN 0.217 nan 8.250 nan 0.000 0.441 193 L N 0.498 121.762 121.223 0.068 0.000 2.093 193 L HA -0.155 4.186 4.340 0.002 0.000 0.208 193 L C 2.143 179.061 176.870 0.080 0.000 1.085 193 L CA 1.041 55.942 54.840 0.102 0.000 0.755 193 L CB -0.191 41.952 42.059 0.141 0.000 0.904 193 L HN 0.167 nan 8.230 nan 0.000 0.435 194 L N -1.408 119.854 121.223 0.065 0.000 2.477 194 L HA 0.014 4.356 4.340 0.002 0.000 0.220 194 L C 1.956 178.843 176.870 0.028 0.000 1.106 194 L CA 1.047 55.917 54.840 0.051 0.000 0.851 194 L CB -0.038 42.057 42.059 0.060 0.000 0.994 194 L HN 0.369 nan 8.230 nan 0.000 0.462 195 T N -6.492 108.076 114.554 0.025 0.000 3.046 195 T HA 0.001 4.353 4.350 0.002 0.000 0.270 195 T C 1.537 176.241 174.700 0.008 0.000 0.920 195 T CA 0.430 62.536 62.100 0.010 0.000 0.874 195 T CB -0.008 68.862 68.868 0.005 0.000 1.214 195 T HN 0.116 nan 8.240 nan 0.000 0.536 196 S N 1.516 117.224 115.700 0.014 0.000 2.603 196 S HA 0.062 4.533 4.470 0.002 0.000 0.220 196 S C 1.127 175.732 174.600 0.009 0.000 0.967 196 S CA 0.394 58.599 58.200 0.009 0.000 0.920 196 S CB -0.707 62.498 63.200 0.007 0.000 0.773 196 S HN 0.609 nan 8.310 nan 0.000 0.529 197 Q N -0.546 119.261 119.800 0.013 0.000 2.452 197 Q HA -0.239 4.102 4.340 0.002 0.000 0.248 197 Q C 1.061 177.073 176.000 0.021 0.000 0.874 197 Q CA 0.997 56.808 55.803 0.013 0.000 1.208 197 Q CB -1.607 27.134 28.738 0.005 0.000 1.569 197 Q HN 0.631 nan 8.270 nan 0.000 0.579 198 R N 0.054 120.571 120.500 0.028 0.000 2.148 198 R HA 0.060 4.401 4.340 0.002 0.000 0.227 198 R C 0.846 177.185 176.300 0.065 0.000 1.103 198 R CA 0.802 56.926 56.100 0.040 0.000 0.983 198 R CB 0.150 30.472 30.300 0.037 0.000 0.874 198 R HN 0.224 nan 8.270 nan 0.000 0.451 199 L N 0.670 121.931 121.223 0.063 0.000 2.344 199 L HA 0.222 4.563 4.340 0.002 0.000 0.272 199 L C 0.553 177.443 176.870 0.032 0.000 1.035 199 L CA -0.780 54.097 54.840 0.061 0.000 0.807 199 L CB 1.745 43.846 42.059 0.070 0.000 1.237 199 L HN 0.105 nan 8.230 nan 0.000 0.442 200 S N 0.970 116.684 115.700 0.023 0.000 2.580 200 S HA 0.125 4.596 4.470 0.002 0.000 0.266 200 S C 1.151 175.749 174.600 -0.004 0.000 1.354 200 S CA 0.001 58.205 58.200 0.008 0.000 1.008 200 S CB 1.248 64.450 63.200 0.003 0.000 0.898 200 S HN 0.727 nan 8.310 nan 0.000 0.555 201 A N 1.736 124.549 122.820 -0.011 0.000 1.908 201 A HA -0.140 4.182 4.320 0.002 0.000 0.218 201 A C 2.326 179.889 177.584 -0.035 0.000 1.181 201 A CA 1.758 53.782 52.037 -0.021 0.000 0.627 201 A CB -0.870 18.117 19.000 -0.022 0.000 0.818 201 A HN 0.952 nan 8.150 nan 0.000 0.445 202 R N -0.462 120.016 120.500 -0.037 0.000 2.081 202 R HA -0.090 4.251 4.340 0.002 0.000 0.235 202 R C 2.320 178.572 176.300 -0.081 0.000 1.131 202 R CA 1.724 57.790 56.100 -0.057 0.000 0.960 202 R CB -0.272 30.001 30.300 -0.046 0.000 0.856 202 R HN 0.484 nan 8.270 nan 0.000 0.436 203 S N 0.581 116.247 115.700 -0.056 0.000 2.368 203 S HA -0.132 4.339 4.470 0.002 0.000 0.224 203 S C 1.781 176.343 174.600 -0.065 0.000 1.029 203 S CA 1.089 59.252 58.200 -0.061 0.000 0.988 203 S CB -0.076 63.119 63.200 -0.008 0.000 0.838 203 S HN 0.429 nan 8.310 nan 0.000 0.462 204 Q N 0.660 120.439 119.800 -0.035 0.000 2.084 204 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 204 Q C 2.417 178.385 176.000 -0.053 0.000 0.978 204 Q CA 1.105 56.895 55.803 -0.022 0.000 0.844 204 Q CB -0.172 28.560 28.738 -0.009 0.000 0.898 204 Q HN 0.431 nan 8.270 nan 0.000 0.426 205 R N 0.247 120.700 120.500 -0.077 0.000 2.096 205 R HA -0.184 4.157 4.340 0.002 0.000 0.235 205 R C 2.310 178.505 176.300 -0.175 0.000 1.127 205 R CA 1.445 57.487 56.100 -0.096 0.000 0.968 205 R CB -0.158 30.089 30.300 -0.089 0.000 0.861 205 R HN 0.190 nan 8.270 nan 0.000 0.440 206 Q N 1.021 120.658 119.800 -0.272 0.000 2.079 206 Q HA -0.126 4.215 4.340 0.002 0.000 0.200 206 Q C 1.906 177.503 176.000 -0.672 0.000 0.974 206 Q CA 1.254 56.718 55.803 -0.566 0.000 0.840 206 Q CB -0.253 28.087 28.738 -0.664 0.000 0.898 206 Q HN 0.198 nan 8.270 nan 0.000 0.430 207 L N -0.215 120.824 121.223 -0.307 0.000 2.046 207 L HA -0.080 4.261 4.340 0.002 0.000 0.208 207 L C 2.070 178.974 176.870 0.057 0.000 1.077 207 L CA 1.571 56.413 54.840 0.003 0.000 0.747 207 L CB -0.889 41.228 42.059 0.098 0.000 0.896 207 L HN 0.449 nan 8.230 nan 0.000 0.432 208 L N -0.728 120.501 121.223 0.010 0.000 2.046 208 L HA -0.218 4.123 4.340 0.002 0.000 0.208 208 L C 2.541 179.454 176.870 0.072 0.000 1.077 208 L CA 1.889 56.776 54.840 0.078 0.000 0.747 208 L CB -0.710 41.399 42.059 0.084 0.000 0.896 208 L HN 0.450 nan 8.230 nan 0.000 0.432 209 Q N -1.142 118.634 119.800 -0.040 0.000 2.084 209 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 209 Q C 1.973 177.998 176.000 0.042 0.000 0.978 209 Q CA 2.055 57.830 55.803 -0.047 0.000 0.844 209 Q CB -0.490 28.142 28.738 -0.176 0.000 0.898 209 Q HN 0.560 nan 8.270 nan 0.000 0.426 210 W N 0.031 121.339 121.300 0.014 0.000 2.338 210 W HA -0.139 4.522 4.660 0.002 0.000 0.304 210 W C 2.061 178.573 176.519 -0.011 0.000 1.212 210 W CA 1.035 58.378 57.345 -0.004 0.000 1.264 210 W CB -0.861 28.591 29.460 -0.013 0.000 1.142 210 W HN 0.337 nan 8.180 nan 0.000 0.512 211 M N -0.637 119.096 119.600 0.221 0.000 2.175 211 M HA -0.170 4.311 4.480 0.002 0.000 0.264 211 M C 1.961 178.286 176.300 0.042 0.000 1.063 211 M CA 1.142 56.510 55.300 0.114 0.000 1.119 211 M CB -0.976 31.688 32.600 0.106 0.000 1.377 211 M HN -0.307 nan 8.290 nan 0.000 0.415 212 V N 0.507 120.440 119.914 0.032 0.000 2.332 212 V HA -0.273 3.848 4.120 0.002 0.000 0.248 212 V C 1.248 177.326 176.094 -0.028 0.000 1.055 212 V CA 1.808 64.074 62.300 -0.058 0.000 1.038 212 V CB -0.627 31.181 31.823 -0.026 0.000 0.651 212 V HN 0.402 nan 8.190 nan 0.000 0.450 213 D N -0.488 119.935 120.400 0.038 0.000 2.328 213 D HA 0.037 4.678 4.640 0.002 0.000 0.226 213 D C 0.583 176.904 176.300 0.036 0.000 1.066 213 D CA 0.074 54.102 54.000 0.046 0.000 0.861 213 D CB -0.380 40.478 40.800 0.096 0.000 0.912 213 D HN 0.411 nan 8.370 nan 0.000 0.521 214 D N 0.707 121.120 120.400 0.021 0.000 2.586 214 D HA -0.080 4.561 4.640 0.002 0.000 0.234 214 D C 1.046 177.342 176.300 -0.006 0.000 1.132 214 D CA 0.419 54.421 54.000 0.003 0.000 0.860 214 D CB 0.652 41.445 40.800 -0.012 0.000 1.159 214 D HN 0.044 nan 8.370 nan 0.000 0.490 215 R N 2.387 122.885 120.500 -0.004 0.000 2.308 215 R HA 0.070 4.411 4.340 0.002 0.000 0.202 215 R C 1.245 177.541 176.300 -0.007 0.000 0.898 215 R CA 0.300 56.398 56.100 -0.003 0.000 1.046 215 R CB 0.492 30.795 30.300 0.005 0.000 1.026 215 R HN 0.407 nan 8.270 nan 0.000 0.512 216 V N -3.515 116.392 119.914 -0.011 0.000 3.319 216 V HA 0.468 4.589 4.120 0.002 0.000 0.317 216 V C 1.011 177.094 176.094 -0.019 0.000 1.411 216 V CA 0.340 62.634 62.300 -0.010 0.000 1.112 216 V CB 0.862 32.680 31.823 -0.008 0.000 1.031 216 V HN 0.068 nan 8.190 nan 0.000 0.448 217 A N 0.535 123.340 122.820 -0.025 0.000 2.423 217 A HA 0.586 4.907 4.320 0.002 0.000 0.246 217 A C 1.976 179.538 177.584 -0.036 0.000 1.278 217 A CA 0.608 52.625 52.037 -0.033 0.000 0.903 217 A CB -0.400 18.577 19.000 -0.040 0.000 0.997 217 A HN 0.648 nan 8.150 nan 0.000 0.510 218 G N 1.722 110.504 108.800 -0.031 0.000 2.513 218 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 218 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 218 G C -0.425 174.453 174.900 -0.036 0.000 1.160 218 G CA 1.457 46.537 45.100 -0.033 0.000 0.767 218 G HN 0.510 nan 8.290 nan 0.000 0.571 219 P HA 0.174 nan 4.420 nan 0.000 0.245 219 P C 1.004 178.283 177.300 -0.036 0.000 1.212 219 P CA 0.392 63.475 63.100 -0.029 0.000 0.774 219 P CB 0.165 31.853 31.700 -0.020 0.000 0.999 220 L N -1.778 119.420 121.223 -0.042 0.000 2.617 220 L HA 0.268 4.609 4.340 0.002 0.000 0.193 220 L C 2.109 178.944 176.870 -0.057 0.000 1.655 220 L CA -0.596 54.216 54.840 -0.047 0.000 3.079 220 L CB -0.832 41.199 42.059 -0.047 0.000 2.896 220 L HN -0.309 nan 8.230 nan 0.000 0.876 221 I N -0.093 120.441 120.570 -0.060 0.000 2.361 221 I HA -0.229 3.942 4.170 0.002 0.000 0.251 221 I C 2.672 178.736 176.117 -0.089 0.000 1.133 221 I CA 1.232 62.491 61.300 -0.069 0.000 1.413 221 I CB -0.329 37.640 38.000 -0.052 0.000 1.073 221 I HN 0.396 nan 8.210 nan 0.000 0.424 222 R N 0.645 121.097 120.500 -0.079 0.000 2.159 222 R HA -0.152 4.190 4.340 0.002 0.000 0.237 222 R C 2.467 178.713 176.300 -0.090 0.000 1.131 222 R CA 1.677 57.725 56.100 -0.086 0.000 0.982 222 R CB -0.408 29.850 30.300 -0.071 0.000 0.868 222 R HN 0.476 nan 8.270 nan 0.000 0.453 223 S N 0.030 115.682 115.700 -0.080 0.000 2.481 223 S HA -0.056 4.415 4.470 0.002 0.000 0.231 223 S C 1.684 176.227 174.600 -0.096 0.000 0.996 223 S CA 0.928 59.083 58.200 -0.076 0.000 0.942 223 S CB 0.136 63.301 63.200 -0.059 0.000 0.768 223 S HN 0.240 nan 8.310 nan 0.000 0.520 224 V N -1.980 117.861 119.914 -0.122 0.000 3.346 224 V HA 0.549 4.670 4.120 0.002 0.000 0.309 224 V C 0.071 176.016 176.094 -0.248 0.000 1.457 224 V CA -0.739 61.467 62.300 -0.157 0.000 1.069 224 V CB -0.349 31.393 31.823 -0.135 0.000 0.944 224 V HN 0.328 nan 8.190 nan 0.000 0.449 225 L N 3.581 124.655 121.223 -0.248 0.000 2.361 225 L HA 0.605 4.946 4.340 0.002 0.000 0.278 225 L C -2.136 174.496 176.870 -0.397 0.000 1.113 225 L CA -1.235 53.387 54.840 -0.363 0.000 0.849 225 L CB 0.468 42.396 42.059 -0.219 0.000 1.155 225 L HN 0.130 nan 8.230 nan 0.000 0.452 226 P HA 0.220 nan 4.420 nan 0.000 0.272 226 P C -1.009 176.176 177.300 -0.192 0.000 1.223 226 P CA -0.422 62.394 63.100 -0.473 0.000 0.784 226 P CB 0.550 31.836 31.700 -0.691 0.000 0.923 227 A N 1.859 124.642 122.820 -0.062 0.000 2.565 227 A HA 0.396 4.717 4.320 0.002 0.000 0.237 227 A C 1.495 179.170 177.584 0.151 0.000 1.053 227 A CA 0.841 52.896 52.037 0.029 0.000 0.755 227 A CB -1.376 17.633 19.000 0.014 0.000 0.980 227 A HN 0.915 nan 8.150 nan 0.000 0.506 228 G N 0.461 109.352 108.800 0.151 0.000 2.175 228 G HA2 -0.224 3.738 3.960 0.002 0.000 0.244 228 G HA3 -0.224 3.738 3.960 0.002 0.000 0.244 228 G C -0.109 174.921 174.900 0.216 0.000 0.982 228 G CA 0.258 45.454 45.100 0.161 0.000 0.641 228 G HN 0.759 nan 8.290 nan 0.000 0.527 229 W N 0.293 121.562 121.300 -0.051 0.000 2.303 229 W HA 0.734 5.395 4.660 0.002 0.000 0.334 229 W C 0.503 177.033 176.519 0.018 0.000 1.197 229 W CA -1.393 55.925 57.345 -0.046 0.000 1.262 229 W CB 0.319 29.701 29.460 -0.129 0.000 1.153 229 W HN 0.111 nan 8.180 nan 0.000 0.596 230 F N 4.116 124.126 119.950 0.101 0.000 2.384 230 F HA 0.608 5.136 4.527 0.002 0.000 0.338 230 F C -0.535 175.326 175.800 0.101 0.000 1.103 230 F CA -0.780 57.259 58.000 0.065 0.000 1.157 230 F CB 0.385 39.391 39.000 0.010 0.000 1.167 230 F HN 0.179 nan 8.300 nan 0.000 0.529 231 I N 4.500 124.596 120.570 -0.789 0.000 2.752 231 I HA 0.697 4.868 4.170 0.002 0.000 0.295 231 I C -1.809 173.828 176.117 -0.800 0.000 1.219 231 I CA -0.538 60.433 61.300 -0.548 0.000 1.030 231 I CB 1.841 39.721 38.000 -0.200 0.000 1.259 231 I HN 0.795 nan 8.210 nan 0.000 0.423 232 A N 5.053 127.652 122.820 -0.368 0.000 2.381 232 A HA 0.814 5.136 4.320 0.002 0.000 0.299 232 A C -1.815 175.754 177.584 -0.024 0.000 1.049 232 A CA -0.396 51.548 52.037 -0.155 0.000 0.715 232 A CB 1.161 20.193 19.000 0.054 0.000 1.222 232 A HN 0.715 nan 8.150 nan 0.000 0.428 233 D N 0.637 121.023 120.400 -0.023 0.000 2.596 233 D HA 0.733 5.374 4.640 0.002 0.000 0.262 233 D C -0.939 175.358 176.300 -0.005 0.000 1.210 233 D CA -0.610 53.384 54.000 -0.010 0.000 0.873 233 D CB 1.224 42.005 40.800 -0.032 0.000 1.408 233 D HN 0.375 nan 8.370 nan 0.000 0.441 234 K N -0.481 119.910 120.400 -0.014 0.000 2.535 234 K HA 0.602 4.923 4.320 0.002 0.000 0.251 234 K C -1.086 175.494 176.600 -0.034 0.000 0.942 234 K CA -0.336 55.939 56.287 -0.021 0.000 0.798 234 K CB 1.707 34.200 32.500 -0.013 0.000 1.267 234 K HN 0.696 nan 8.250 nan 0.000 0.434 235 T N -0.391 114.143 114.554 -0.034 0.000 2.937 235 T HA 0.902 5.253 4.350 0.002 0.000 0.283 235 T C 0.135 174.830 174.700 -0.007 0.000 1.012 235 T CA -0.724 61.357 62.100 -0.032 0.000 0.997 235 T CB 1.683 70.530 68.868 -0.034 0.000 1.136 235 T HN 0.617 nan 8.240 nan 0.000 0.551 236 G N -0.978 107.830 108.800 0.014 0.000 2.733 236 G HA2 0.721 4.683 3.960 0.002 0.000 0.297 236 G HA3 0.721 4.683 3.960 0.002 0.000 0.297 236 G C -1.572 173.345 174.900 0.029 0.000 1.422 236 G CA -0.633 44.493 45.100 0.043 0.000 0.942 236 G HN 1.087 nan 8.290 nan 0.000 0.510 237 A N -0.081 122.736 122.820 -0.004 0.000 2.422 237 A HA 1.008 5.329 4.320 0.002 0.000 0.302 237 A C 0.096 177.671 177.584 -0.016 0.000 1.041 237 A CA -0.008 52.021 52.037 -0.015 0.000 0.708 237 A CB 1.952 20.912 19.000 -0.066 0.000 1.257 237 A HN 1.945 nan 8.150 nan 0.000 0.414 241 R N -0.045 120.475 120.500 0.033 0.000 3.758 241 R HA -0.258 4.084 4.340 0.002 0.000 0.299 241 R C 0.747 177.072 176.300 0.042 0.000 1.182 241 R CA 1.056 57.175 56.100 0.032 0.000 0.809 241 R CB -1.884 28.431 30.300 0.024 0.000 1.249 241 R HN 1.050 nan 8.270 nan 0.000 0.497 242 G N -1.924 106.904 108.800 0.046 0.000 2.175 242 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 242 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 242 G C 0.345 175.289 174.900 0.073 0.000 0.982 242 G CA 0.121 45.254 45.100 0.055 0.000 0.641 242 G HN 0.957 nan 8.290 nan 0.000 0.527 243 A N -0.205 122.662 122.820 0.078 0.000 2.546 243 A HA 0.656 4.977 4.320 0.002 0.000 0.243 243 A C 0.608 178.254 177.584 0.104 0.000 1.063 243 A CA 1.631 53.733 52.037 0.110 0.000 0.757 243 A CB 0.297 19.357 19.000 0.098 0.000 0.991 243 A HN 1.328 nan 8.150 nan 0.000 0.503 244 R N 0.662 121.244 120.500 0.138 0.000 2.629 244 R HA 0.642 4.983 4.340 0.002 0.000 0.266 244 R C -0.466 175.913 176.300 0.131 0.000 1.051 244 R CA 0.527 56.688 56.100 0.101 0.000 0.895 244 R CB 1.752 32.087 30.300 0.059 0.000 1.246 244 R HN 1.493 nan 8.270 nan 0.000 0.459 245 G N 2.099 110.942 108.800 0.072 0.000 2.623 245 G HA2 0.612 4.573 3.960 0.002 0.000 0.290 245 G HA3 0.612 4.573 3.960 0.002 0.000 0.290 245 G C -1.853 172.961 174.900 -0.144 0.000 1.437 245 G CA -0.496 44.575 45.100 -0.050 0.000 0.798 245 G HN 0.642 nan 8.290 nan 0.000 0.488 246 I N 0.148 120.539 120.570 -0.299 0.000 2.775 246 I HA 0.643 4.814 4.170 0.002 0.000 0.295 246 I C -1.055 174.900 176.117 -0.270 0.000 1.287 246 I CA -1.149 60.027 61.300 -0.207 0.000 1.029 246 I CB 2.232 40.156 38.000 -0.126 0.000 1.282 246 I HN 0.665 nan 8.210 nan 0.000 0.426 247 V N 3.967 123.785 119.914 -0.160 0.000 2.555 247 V HA 1.050 5.171 4.120 0.002 0.000 0.302 247 V C -0.504 175.571 176.094 -0.031 0.000 1.038 247 V CA -0.131 62.107 62.300 -0.103 0.000 0.887 247 V CB 1.145 32.938 31.823 -0.050 0.000 0.991 247 V HN 0.997 nan 8.190 nan 0.000 0.434 248 A N 4.261 127.084 122.820 0.006 0.000 2.574 248 A HA 0.888 5.209 4.320 0.002 0.000 0.297 248 A C -1.664 175.984 177.584 0.106 0.000 1.062 248 A CA -0.641 51.423 52.037 0.046 0.000 0.686 248 A CB 1.791 20.811 19.000 0.033 0.000 1.285 248 A HN 0.942 nan 8.150 nan 0.000 0.403 249 L N 1.840 123.156 121.223 0.156 0.000 2.322 249 L HA 0.827 5.168 4.340 0.002 0.000 0.281 249 L C -0.185 176.880 176.870 0.325 0.000 1.014 249 L CA -0.168 54.818 54.840 0.243 0.000 0.815 249 L CB 1.384 43.617 42.059 0.289 0.000 1.247 249 L HN 0.812 nan 8.230 nan 0.000 0.421 250 L N 0.414 121.856 121.223 0.366 0.000 2.568 250 L HA 1.139 5.480 4.340 0.002 0.000 0.257 250 L C -0.527 176.576 176.870 0.388 0.000 1.024 250 L CA -0.501 54.584 54.840 0.409 0.000 0.854 250 L CB 2.419 44.670 42.059 0.320 0.000 1.460 250 L HN 0.615 nan 8.230 nan 0.000 0.409 251 G N 0.104 109.046 108.800 0.237 0.000 2.368 251 G HA2 0.538 4.499 3.960 0.002 0.000 0.293 251 G HA3 0.538 4.499 3.960 0.002 0.000 0.293 251 G C -3.445 170.980 174.900 -0.791 0.000 1.467 251 G CA -0.648 44.331 45.100 -0.201 0.000 0.804 251 G HN 0.543 nan 8.290 nan 0.000 0.535 255 N N 1.355 120.010 118.700 -0.075 0.000 2.727 255 N HA -0.215 4.526 4.740 0.002 0.000 0.249 255 N C -1.333 174.174 175.510 -0.004 0.000 1.048 255 N CA 1.286 54.375 53.050 0.064 0.000 0.714 255 N CB -0.748 37.784 38.487 0.075 0.000 0.959 255 N HN 0.455 nan 8.380 nan 0.000 0.544 256 K N -0.379 119.961 120.400 -0.099 0.000 2.482 256 K HA 0.633 4.954 4.320 0.002 0.000 0.251 256 K C -0.567 175.894 176.600 -0.231 0.000 0.936 256 K CA -0.407 55.730 56.287 -0.250 0.000 0.791 256 K CB 1.604 33.996 32.500 -0.180 0.000 1.213 256 K HN 0.229 nan 8.250 nan 0.000 0.428 257 A N 1.989 124.537 122.820 -0.453 0.000 2.520 257 A HA 0.010 4.331 4.320 0.002 0.000 0.245 257 A C 0.702 178.272 177.584 -0.022 0.000 1.072 257 A CA 0.425 52.380 52.037 -0.135 0.000 0.761 257 A CB 0.169 19.042 19.000 -0.211 0.000 1.004 257 A HN 1.018 nan 8.150 nan 0.000 0.499 258 E N 1.765 122.040 120.200 0.125 0.000 2.399 258 E HA 0.120 4.471 4.350 0.002 0.000 0.206 258 E C 0.323 177.009 176.600 0.144 0.000 0.812 258 E CA 0.100 56.584 56.400 0.140 0.000 1.138 258 E CB 0.434 30.282 29.700 0.248 0.000 1.140 258 E HN 0.776 nan 8.360 nan 0.000 0.536 259 R N 0.249 120.894 120.500 0.242 0.000 2.808 259 R HA 0.516 4.857 4.340 0.002 0.000 0.272 259 R C -0.953 175.456 176.300 0.182 0.000 0.995 259 R CA -0.759 55.437 56.100 0.160 0.000 0.917 259 R CB 2.019 32.376 30.300 0.096 0.000 1.217 259 R HN -0.015 nan 8.270 nan 0.000 0.471 260 I N 1.692 122.330 120.570 0.112 0.000 2.353 260 I HA 0.316 4.487 4.170 0.002 0.000 0.293 260 I C -0.517 175.655 176.117 0.092 0.000 0.992 260 I CA -0.808 60.554 61.300 0.104 0.000 1.268 260 I CB 1.796 39.839 38.000 0.071 0.000 1.387 260 I HN 0.135 nan 8.210 nan 0.000 0.478 261 V N 7.302 127.271 119.914 0.092 0.000 2.487 261 V HA 0.403 4.524 4.120 0.002 0.000 0.298 261 V C -0.301 175.789 176.094 -0.007 0.000 1.028 261 V CA -0.633 61.702 62.300 0.059 0.000 0.860 261 V CB 2.147 34.029 31.823 0.097 0.000 0.991 261 V HN 0.370 nan 8.190 nan 0.000 0.427 262 V N 6.715 126.604 119.914 -0.043 0.000 2.448 262 V HA 0.580 4.701 4.120 0.002 0.000 0.295 262 V C -0.426 175.547 176.094 -0.202 0.000 1.025 262 V CA -0.370 61.841 62.300 -0.148 0.000 0.859 262 V CB 1.802 33.574 31.823 -0.085 0.000 0.988 262 V HN 0.707 nan 8.190 nan 0.000 0.431 263 I N 5.378 125.743 120.570 -0.342 0.000 2.478 263 I HA 0.499 4.670 4.170 0.002 0.000 0.287 263 I C -1.334 174.510 176.117 -0.455 0.000 1.042 263 I CA -0.504 60.622 61.300 -0.289 0.000 1.067 263 I CB 1.820 39.723 38.000 -0.162 0.000 1.233 263 I HN 0.447 nan 8.210 nan 0.000 0.431 264 Y N 5.891 126.017 120.300 -0.290 0.000 2.468 264 Y HA 0.701 5.252 4.550 0.002 0.000 0.342 264 Y C -0.351 175.419 175.900 -0.217 0.000 1.021 264 Y CA -0.804 57.104 58.100 -0.319 0.000 1.079 264 Y CB 1.994 40.080 38.460 -0.623 0.000 1.226 264 Y HN 0.275 nan 8.280 nan 0.000 0.460 265 L N 3.780 125.131 121.223 0.212 0.000 2.381 265 L HA 0.752 5.093 4.340 0.002 0.000 0.268 265 L C -0.671 176.412 176.870 0.355 0.000 0.997 265 L CA -0.979 54.018 54.840 0.262 0.000 0.818 265 L CB 2.532 44.681 42.059 0.150 0.000 1.310 265 L HN 0.722 nan 8.230 nan 0.000 0.416 266 R N 0.017 120.732 120.500 0.357 0.000 2.764 266 R HA 0.493 4.834 4.340 0.002 0.000 0.270 266 R C -1.060 175.314 176.300 0.123 0.000 1.014 266 R CA -0.796 55.430 56.100 0.210 0.000 0.904 266 R CB 1.382 31.770 30.300 0.147 0.000 1.236 266 R HN 0.490 nan 8.270 nan 0.000 0.466 267 D N -0.172 120.269 120.400 0.067 0.000 2.705 267 D HA -0.160 4.481 4.640 0.002 0.000 0.240 267 D C -1.426 174.906 176.300 0.053 0.000 1.137 267 D CA 2.021 56.046 54.000 0.042 0.000 0.677 267 D CB -0.512 40.298 40.800 0.018 0.000 1.049 267 D HN 0.736 nan 8.370 nan 0.000 0.427 268 T N -0.586 114.002 114.554 0.057 0.000 2.916 268 T HA 0.624 4.975 4.350 0.002 0.000 0.298 268 T C -2.335 172.390 174.700 0.041 0.000 1.031 268 T CA -1.118 61.012 62.100 0.051 0.000 0.993 268 T CB 2.061 70.964 68.868 0.060 0.000 1.045 268 T HN -0.106 nan 8.240 nan 0.000 0.454 269 P HA 0.298 nan 4.420 nan 0.000 0.255 269 P C 0.404 177.721 177.300 0.027 0.000 1.248 269 P CA -0.175 62.942 63.100 0.029 0.000 0.807 269 P CB -0.107 31.608 31.700 0.024 0.000 1.150 270 A N 1.264 124.102 122.820 0.030 0.000 2.466 270 A HA 0.330 4.651 4.320 0.002 0.000 0.238 270 A C 0.932 178.531 177.584 0.025 0.000 1.074 270 A CA 0.008 52.060 52.037 0.026 0.000 0.774 270 A CB -0.197 18.818 19.000 0.026 0.000 1.015 270 A HN 0.352 nan 8.150 nan 0.000 0.498 271 S N 1.591 117.303 115.700 0.020 0.000 2.576 271 S HA 0.145 4.616 4.470 0.002 0.000 0.272 271 S C 1.066 175.678 174.600 0.020 0.000 1.352 271 S CA 0.437 58.649 58.200 0.020 0.000 1.021 271 S CB 0.209 63.418 63.200 0.016 0.000 0.887 271 S HN 0.905 nan 8.310 nan 0.000 0.542 272 M N 2.472 122.084 119.600 0.021 0.000 2.108 272 M HA -0.033 4.448 4.480 0.002 0.000 0.261 272 M C 2.093 178.401 176.300 0.012 0.000 1.066 272 M CA 2.227 57.538 55.300 0.018 0.000 1.107 272 M CB -1.607 31.006 32.600 0.020 0.000 1.356 272 M HN 0.939 nan 8.290 nan 0.000 0.406 273 A N -0.189 122.637 122.820 0.011 0.000 1.883 273 A HA -0.239 4.082 4.320 0.002 0.000 0.217 273 A C 2.033 179.618 177.584 0.003 0.000 1.186 273 A CA 2.217 54.257 52.037 0.005 0.000 0.624 273 A CB -1.017 17.986 19.000 0.005 0.000 0.822 273 A HN 0.705 nan 8.150 nan 0.000 0.444 274 E N -0.591 119.613 120.200 0.006 0.000 2.051 274 E HA -0.202 4.150 4.350 0.002 0.000 0.192 274 E C 2.356 178.959 176.600 0.006 0.000 0.991 274 E CA 1.250 57.653 56.400 0.005 0.000 0.799 274 E CB -0.214 29.492 29.700 0.009 0.000 0.748 274 E HN 0.549 nan 8.360 nan 0.000 0.449 275 R N 0.692 121.199 120.500 0.012 0.000 2.081 275 R HA -0.091 4.250 4.340 0.002 0.000 0.235 275 R C 2.139 178.441 176.300 0.004 0.000 1.131 275 R CA 1.239 57.347 56.100 0.015 0.000 0.960 275 R CB -0.256 30.059 30.300 0.025 0.000 0.856 275 R HN 0.137 nan 8.270 nan 0.000 0.436 276 N N 1.024 119.724 118.700 -0.000 0.000 2.120 276 N HA -0.170 4.572 4.740 0.002 0.000 0.188 276 N C 1.772 177.272 175.510 -0.017 0.000 1.024 276 N CA 1.332 54.376 53.050 -0.010 0.000 0.852 276 N CB -0.217 38.264 38.487 -0.010 0.000 1.003 276 N HN 0.348 nan 8.380 nan 0.000 0.424 277 Q N 0.267 120.059 119.800 -0.014 0.000 2.124 277 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 277 Q C 1.902 177.889 176.000 -0.023 0.000 0.977 277 Q CA 0.991 56.782 55.803 -0.019 0.000 0.850 277 Q CB 0.007 28.736 28.738 -0.015 0.000 0.901 277 Q HN 0.403 nan 8.270 nan 0.000 0.429 278 Q N 0.282 120.072 119.800 -0.018 0.000 2.079 278 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 278 Q C 2.178 178.159 176.000 -0.031 0.000 0.974 278 Q CA 1.067 56.856 55.803 -0.023 0.000 0.840 278 Q CB -0.135 28.595 28.738 -0.013 0.000 0.898 278 Q HN 0.476 nan 8.270 nan 0.000 0.430 279 I N 0.858 121.411 120.570 -0.028 0.000 2.226 279 I HA -0.267 3.904 4.170 0.002 0.000 0.245 279 I C 2.407 178.498 176.117 -0.043 0.000 1.100 279 I CA 1.044 62.321 61.300 -0.038 0.000 1.374 279 I CB -0.457 37.520 38.000 -0.038 0.000 1.057 279 I HN 0.073 nan 8.210 nan 0.000 0.413 280 A N 0.943 123.738 122.820 -0.041 0.000 1.908 280 A HA -0.163 4.159 4.320 0.002 0.000 0.218 280 A C 2.428 179.984 177.584 -0.047 0.000 1.181 280 A CA 2.015 54.023 52.037 -0.047 0.000 0.627 280 A CB -1.433 17.540 19.000 -0.046 0.000 0.818 280 A HN 0.477 nan 8.150 nan 0.000 0.445 281 G N -0.237 108.538 108.800 -0.042 0.000 2.422 281 G HA2 -0.137 3.825 3.960 0.002 0.000 0.218 281 G HA3 -0.137 3.825 3.960 0.002 0.000 0.218 281 G C 1.500 176.376 174.900 -0.039 0.000 1.140 281 G CA 1.063 46.139 45.100 -0.039 0.000 0.775 281 G HN 0.493 nan 8.290 nan 0.000 0.545 282 I N 1.164 121.707 120.570 -0.046 0.000 2.252 282 I HA -0.037 4.134 4.170 0.002 0.000 0.245 282 I C 3.075 179.179 176.117 -0.023 0.000 1.102 282 I CA 0.917 62.187 61.300 -0.049 0.000 1.385 282 I CB -0.407 37.553 38.000 -0.066 0.000 1.064 282 I HN 0.224 nan 8.210 nan 0.000 0.414 283 G N 0.627 109.412 108.800 -0.025 0.000 2.440 283 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 283 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 283 G C 1.865 176.755 174.900 -0.017 0.000 1.154 283 G CA 0.862 45.955 45.100 -0.012 0.000 0.767 283 G HN 0.486 nan 8.290 nan 0.000 0.552 284 A N 1.073 123.869 122.820 -0.040 0.000 1.933 284 A HA 0.259 4.580 4.320 0.002 0.000 0.218 284 A C 2.797 180.387 177.584 0.011 0.000 1.175 284 A CA 2.237 54.244 52.037 -0.051 0.000 0.628 284 A CB -0.694 18.272 19.000 -0.057 0.000 0.814 284 A HN 0.788 nan 8.150 nan 0.000 0.444 285 A N -0.281 122.564 122.820 0.042 0.000 1.898 285 A HA -0.005 4.317 4.320 0.002 0.000 0.216 285 A C 2.147 179.844 177.584 0.190 0.000 1.181 285 A CA 1.406 53.516 52.037 0.121 0.000 0.620 285 A CB -0.569 18.451 19.000 0.033 0.000 0.819 285 A HN 0.466 nan 8.150 nan 0.000 0.442 286 L N -0.678 120.629 121.223 0.141 0.000 2.046 286 L HA -0.185 4.156 4.340 0.002 0.000 0.208 286 L C 2.454 179.552 176.870 0.379 0.000 1.077 286 L CA 1.283 56.259 54.840 0.227 0.000 0.747 286 L CB -0.455 41.731 42.059 0.212 0.000 0.896 286 L HN 0.381 nan 8.230 nan 0.000 0.432 287 I N -0.453 120.251 120.570 0.224 0.000 2.286 287 I HA -0.245 3.926 4.170 0.002 0.000 0.245 287 I C 2.602 178.792 176.117 0.121 0.000 1.104 287 I CA 1.030 62.388 61.300 0.097 0.000 1.397 287 I CB -0.156 37.656 38.000 -0.314 0.000 1.072 287 I HN 0.237 nan 8.210 nan 0.000 0.417 288 E N 0.808 121.048 120.200 0.066 0.000 2.110 288 E HA -0.230 4.121 4.350 0.002 0.000 0.193 288 E C 1.590 178.145 176.600 -0.076 0.000 0.988 288 E CA 1.594 57.979 56.400 -0.026 0.000 0.804 288 E CB -0.095 29.569 29.700 -0.059 0.000 0.745 288 E HN 0.512 nan 8.360 nan 0.000 0.458 289 H N -1.023 118.135 119.070 0.147 0.000 2.524 289 H HA 0.016 4.573 4.556 0.002 0.000 0.299 289 H C 0.663 176.114 175.328 0.204 0.000 1.074 289 H CA -0.198 55.933 56.048 0.138 0.000 1.115 289 H CB -0.312 29.495 29.762 0.075 0.000 1.522 289 H HN 0.403 nan 8.280 nan 0.000 0.543 290 W N 1.791 123.177 121.300 0.142 0.000 2.321 290 W HA -0.182 4.479 4.660 0.002 0.000 0.306 290 W C 0.401 176.993 176.519 0.121 0.000 1.217 290 W CA 1.345 58.791 57.345 0.167 0.000 1.257 290 W CB 0.358 29.977 29.460 0.265 0.000 1.145 290 W HN 0.262 nan 8.180 nan 0.000 0.509 291 Q N 0.129 120.072 119.800 0.237 0.000 2.157 291 Q HA 0.204 4.546 4.340 0.002 0.000 0.229 291 Q C -0.250 175.795 176.000 0.075 0.000 0.827 291 Q CA 0.231 56.095 55.803 0.101 0.000 1.055 291 Q CB 1.004 29.832 28.738 0.151 0.000 1.157 291 Q HN 0.324 nan 8.270 nan 0.000 0.482 292 R N 0.000 120.559 120.500 0.099 0.000 2.786 292 R HA 0.000 4.341 4.340 0.002 0.000 0.208 292 R CA 0.000 56.164 56.100 0.107 0.000 0.921 292 R CB 0.000 30.394 30.300 0.156 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535