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 3bvc_1_B DATA FIRST_RESID 6 DATA SEQUENCE SLSLFVTRLY HAPLSDHGPA IDAEEMESSC YAIAEDDEAG QGWCEENGYP DATA SEQUENCE GYTSYASLTD LPWRFPIFAD LVKSLDAHVA AFAEDLEFDL DGRALELEDL DATA SEQUENCE WINILPEGGS HASHIHPHSV ISGTTYVSMP GGTSALKLED PRHAMMMAAP DATA SEQUENCE ARRKTARDEL RQFIYVTPAV GDVLLWESWL RHEVPMNMSE DDRISVSFNY DATA SEQUENCE RWA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.586 174.600 -0.023 0.000 1.055 6 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 6 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 7 L N 2.077 123.280 121.223 -0.034 0.000 2.386 7 L HA 0.649 4.989 4.340 0.001 0.000 0.271 7 L C -0.438 176.390 176.870 -0.069 0.000 0.993 7 L CA -0.359 54.450 54.840 -0.051 0.000 0.819 7 L CB 2.093 44.114 42.059 -0.063 0.000 1.294 7 L HN 0.608 nan 8.230 nan 0.000 0.414 8 S N 4.838 120.496 115.700 -0.070 0.000 2.430 8 S HA 0.637 5.108 4.470 0.001 0.000 0.289 8 S C -0.448 174.071 174.600 -0.134 0.000 1.143 8 S CA -0.373 57.782 58.200 -0.074 0.000 1.067 8 S CB 0.322 63.499 63.200 -0.039 0.000 0.964 8 S HN 0.328 nan 8.310 nan 0.000 0.485 9 L N 2.161 123.268 121.223 -0.194 0.000 2.327 9 L HA 0.616 4.957 4.340 0.001 0.000 0.258 9 L C -0.691 176.027 176.870 -0.252 0.000 1.024 9 L CA -1.155 53.436 54.840 -0.414 0.000 0.825 9 L CB 0.879 42.424 42.059 -0.857 0.000 1.386 9 L HN 0.568 nan 8.230 nan 0.000 0.417 10 F N -0.399 119.555 119.950 0.006 0.000 3.039 10 F HA -0.180 4.347 4.527 0.001 0.000 0.287 10 F C -0.013 175.810 175.800 0.039 0.000 0.956 10 F CA -0.135 57.870 58.000 0.008 0.000 0.971 10 F CB -2.269 36.725 39.000 -0.010 0.000 0.943 10 F HN 0.036 nan 8.300 nan 0.000 0.766 11 V N 0.484 120.496 119.914 0.164 0.000 2.614 11 V HA 0.228 4.349 4.120 0.001 0.000 0.291 11 V C 0.992 177.204 176.094 0.196 0.000 1.049 11 V CA -0.143 62.240 62.300 0.140 0.000 1.038 11 V CB 1.561 33.429 31.823 0.076 0.000 0.980 11 V HN 0.372 nan 8.190 nan 0.000 0.481 12 T N 6.609 121.294 114.554 0.218 0.000 2.780 12 T HA 0.402 4.752 4.350 0.001 0.000 0.294 12 T C 0.034 174.842 174.700 0.181 0.000 0.949 12 T CA -0.559 61.696 62.100 0.258 0.000 1.074 12 T CB 0.358 69.388 68.868 0.271 0.000 0.910 12 T HN 0.440 nan 8.240 nan 0.000 0.501 13 R N 2.396 123.019 120.500 0.206 0.000 2.393 13 R HA 0.507 4.848 4.340 0.001 0.000 0.310 13 R C -0.923 175.571 176.300 0.324 0.000 0.968 13 R CA -0.951 55.300 56.100 0.251 0.000 0.867 13 R CB 1.749 32.221 30.300 0.285 0.000 1.124 13 R HN 0.424 nan 8.270 nan 0.000 0.450 14 L N 3.496 124.849 121.223 0.216 0.000 2.325 14 L HA 0.338 4.679 4.340 0.001 0.000 0.281 14 L C -1.256 175.654 176.870 0.067 0.000 1.004 14 L CA -0.770 54.153 54.840 0.137 0.000 0.823 14 L CB 1.095 43.197 42.059 0.072 0.000 1.236 14 L HN 0.518 nan 8.230 nan 0.000 0.415 15 Y N 5.284 125.397 120.300 -0.312 0.000 2.425 15 Y HA 0.347 4.898 4.550 0.001 0.000 0.347 15 Y C -0.842 175.004 175.900 -0.090 0.000 0.976 15 Y CA -0.095 57.774 58.100 -0.385 0.000 1.190 15 Y CB 0.199 38.001 38.460 -1.097 0.000 1.136 15 Y HN 0.694 nan 8.280 nan 0.000 0.517 16 H N 5.374 124.258 119.070 -0.310 0.000 2.800 16 H HA 0.745 5.302 4.556 0.001 0.000 0.322 16 H C -1.643 173.506 175.328 -0.299 0.000 0.979 16 H CA -0.717 55.215 56.048 -0.194 0.000 1.277 16 H CB 0.794 30.504 29.762 -0.085 0.000 1.484 16 H HN 0.847 nan 8.280 nan 0.000 0.512 17 A N 6.163 128.780 122.820 -0.339 0.000 2.574 17 A HA 0.430 4.751 4.320 0.001 0.000 0.297 17 A C -3.016 174.485 177.584 -0.138 0.000 1.062 17 A CA -1.563 50.287 52.037 -0.313 0.000 0.686 17 A CB 1.838 20.651 19.000 -0.312 0.000 1.285 17 A HN 0.472 nan 8.150 nan 0.000 0.403 18 P HA 0.089 nan 4.420 nan 0.000 0.269 18 P C 0.694 178.046 177.300 0.088 0.000 1.209 18 P CA -0.152 62.934 63.100 -0.024 0.000 0.776 18 P CB 0.753 32.430 31.700 -0.038 0.000 0.876 19 L N 3.539 124.799 121.223 0.062 0.000 2.275 19 L HA -0.138 4.203 4.340 0.001 0.000 0.215 19 L C 2.151 179.183 176.870 0.271 0.000 1.119 19 L CA 2.077 57.000 54.840 0.138 0.000 0.790 19 L CB -1.347 40.731 42.059 0.030 0.000 0.919 19 L HN 0.424 nan 8.230 nan 0.000 0.443 20 S N -2.609 113.163 115.700 0.119 0.000 2.607 20 S HA -0.065 4.405 4.470 0.001 0.000 0.224 20 S C 1.413 176.015 174.600 0.003 0.000 0.969 20 S CA 0.519 58.753 58.200 0.056 0.000 0.927 20 S CB -0.530 62.679 63.200 0.015 0.000 0.772 20 S HN 0.424 nan 8.310 nan 0.000 0.533 21 D N 1.152 121.549 120.400 -0.006 0.000 2.269 21 D HA 0.074 4.715 4.640 0.001 0.000 0.208 21 D C 0.483 176.478 176.300 -0.508 0.000 0.963 21 D CA 0.988 54.848 54.000 -0.234 0.000 0.864 21 D CB 0.036 40.694 40.800 -0.236 0.000 0.936 21 D HN 0.535 nan 8.370 nan 0.000 0.505 22 H N -1.780 117.203 119.070 -0.145 0.000 2.946 22 H HA 0.490 5.046 4.556 0.001 0.000 0.365 22 H C 1.029 176.311 175.328 -0.077 0.000 1.197 22 H CA -0.077 55.847 56.048 -0.208 0.000 1.131 22 H CB 1.643 31.096 29.762 -0.515 0.000 1.849 22 H HN 0.120 nan 8.280 nan 0.000 0.555 23 G N 1.152 110.007 108.800 0.092 0.000 2.697 23 G HA2 -0.214 3.747 3.960 0.001 0.000 0.240 23 G HA3 -0.214 3.747 3.960 0.001 0.000 0.240 23 G C -2.473 172.450 174.900 0.039 0.000 1.346 23 G CA -0.674 44.459 45.100 0.056 0.000 0.887 23 G HN 0.519 nan 8.290 nan 0.000 0.569 24 P HA 0.572 nan 4.420 nan 0.000 0.276 24 P C -0.021 177.287 177.300 0.012 0.000 1.261 24 P CA 0.291 63.400 63.100 0.015 0.000 0.800 24 P CB 0.574 32.279 31.700 0.009 0.000 1.066 25 A N 1.380 124.202 122.820 0.004 0.000 2.409 25 A HA 0.434 4.754 4.320 0.001 0.000 0.267 25 A C -0.100 177.476 177.584 -0.013 0.000 1.127 25 A CA -0.180 51.857 52.037 -0.001 0.000 0.795 25 A CB -0.846 18.152 19.000 -0.004 0.000 1.061 25 A HN 0.442 nan 8.150 nan 0.000 0.502 26 I N 2.420 122.979 120.570 -0.019 0.000 2.382 26 I HA 0.169 4.339 4.170 0.001 0.000 0.285 26 I C -0.481 175.613 176.117 -0.038 0.000 1.007 26 I CA -0.529 60.746 61.300 -0.043 0.000 1.142 26 I CB 1.753 39.713 38.000 -0.067 0.000 1.289 26 I HN 0.646 nan 8.210 nan 0.000 0.453 27 D N 4.939 125.317 120.400 -0.037 0.000 2.401 27 D HA 0.234 4.874 4.640 0.001 0.000 0.254 27 D C 1.055 177.337 176.300 -0.031 0.000 1.192 27 D CA 0.229 54.214 54.000 -0.026 0.000 0.885 27 D CB 1.625 42.414 40.800 -0.018 0.000 1.147 27 D HN 0.630 nan 8.370 nan 0.000 0.478 28 A N 4.346 127.155 122.820 -0.018 0.000 1.877 28 A HA -0.186 4.135 4.320 0.001 0.000 0.216 28 A C 1.930 179.510 177.584 -0.006 0.000 1.186 28 A CA 1.299 53.328 52.037 -0.013 0.000 0.620 28 A CB -0.501 18.501 19.000 0.004 0.000 0.822 28 A HN 0.770 nan 8.150 nan 0.000 0.443 29 E N -0.503 119.699 120.200 0.004 0.000 2.150 29 E HA -0.199 4.152 4.350 0.001 0.000 0.193 29 E C 1.978 178.586 176.600 0.014 0.000 0.985 29 E CA 1.054 57.465 56.400 0.017 0.000 0.814 29 E CB -0.109 29.602 29.700 0.019 0.000 0.752 29 E HN 0.759 nan 8.360 nan 0.000 0.466 30 E N -0.111 120.087 120.200 -0.004 0.000 2.150 30 E HA -0.147 4.204 4.350 0.001 0.000 0.193 30 E C 1.901 178.485 176.600 -0.027 0.000 0.985 30 E CA 0.713 57.107 56.400 -0.010 0.000 0.814 30 E CB 0.091 29.779 29.700 -0.020 0.000 0.752 30 E HN 0.266 nan 8.360 nan 0.000 0.466 31 M N 0.044 119.611 119.600 -0.055 0.000 2.492 31 M HA -0.023 4.458 4.480 0.001 0.000 0.255 31 M C 1.898 178.159 176.300 -0.065 0.000 1.139 31 M CA 0.334 55.572 55.300 -0.103 0.000 1.096 31 M CB 0.273 32.758 32.600 -0.191 0.000 1.360 31 M HN 0.076 nan 8.290 nan 0.000 0.480 32 E N 0.305 120.490 120.200 -0.025 0.000 2.051 32 E HA -0.200 4.151 4.350 0.001 0.000 0.192 32 E C 1.707 178.323 176.600 0.027 0.000 0.991 32 E CA 1.954 58.343 56.400 -0.017 0.000 0.799 32 E CB 0.134 29.868 29.700 0.057 0.000 0.748 32 E HN 0.531 nan 8.360 nan 0.000 0.449 33 S N -0.393 115.374 115.700 0.112 0.000 2.453 33 S HA -0.023 4.448 4.470 0.001 0.000 0.231 33 S C 2.092 176.752 174.600 0.100 0.000 1.005 33 S CA 0.940 59.247 58.200 0.179 0.000 0.949 33 S CB 0.107 63.380 63.200 0.121 0.000 0.774 33 S HN 0.074 nan 8.310 nan 0.000 0.510 34 S N 1.215 116.935 115.700 0.033 0.000 2.368 34 S HA -0.076 4.395 4.470 0.001 0.000 0.224 34 S C 2.024 176.635 174.600 0.018 0.000 1.029 34 S CA 1.216 59.424 58.200 0.013 0.000 0.988 34 S CB -0.778 62.423 63.200 0.002 0.000 0.838 34 S HN 0.736 nan 8.310 nan 0.000 0.462 35 C N 0.400 119.711 119.300 0.019 0.000 2.435 35 C HA -0.010 4.451 4.460 0.001 0.000 0.279 35 C C 2.337 177.285 174.990 -0.069 0.000 1.321 35 C CA 0.119 59.133 59.018 -0.007 0.000 1.752 35 C CB -1.443 26.252 27.740 -0.075 0.000 1.959 35 C HN 0.551 nan 8.230 nan 0.000 0.500 36 Y N 1.429 121.726 120.300 -0.005 0.000 2.220 36 Y HA 0.007 4.558 4.550 0.002 0.000 0.291 36 Y C 2.653 178.508 175.900 -0.075 0.000 1.129 36 Y CA 1.123 59.196 58.100 -0.044 0.000 1.161 36 Y CB -1.040 37.408 38.460 -0.020 0.000 0.997 36 Y HN 0.255 nan 8.280 nan 0.000 0.522 37 A N -0.368 122.509 122.820 0.095 0.000 2.015 37 A HA -0.095 4.225 4.320 0.001 0.000 0.219 37 A C 2.211 179.769 177.584 -0.044 0.000 1.163 37 A CA 1.350 53.398 52.037 0.018 0.000 0.646 37 A CB -0.899 18.105 19.000 0.007 0.000 0.806 37 A HN 0.458 nan 8.150 nan 0.000 0.448 38 I N -0.609 119.897 120.570 -0.108 0.000 2.277 38 I HA -0.169 4.002 4.170 0.001 0.000 0.243 38 I C 2.920 178.997 176.117 -0.066 0.000 1.094 38 I CA 0.889 62.107 61.300 -0.136 0.000 1.393 38 I CB -0.241 37.609 38.000 -0.250 0.000 1.078 38 I HN 0.318 nan 8.210 nan 0.000 0.417 39 A N 0.338 123.058 122.820 -0.166 0.000 1.933 39 A HA -0.205 4.115 4.320 0.001 0.000 0.218 39 A C 2.050 179.459 177.584 -0.292 0.000 1.175 39 A CA 1.649 53.368 52.037 -0.530 0.000 0.628 39 A CB -0.497 18.047 19.000 -0.760 0.000 0.814 39 A HN 0.469 nan 8.150 nan 0.000 0.444 40 E N -1.339 118.792 120.200 -0.115 0.000 2.479 40 E HA -0.021 4.330 4.350 0.001 0.000 0.193 40 E C 0.659 177.255 176.600 -0.006 0.000 1.049 40 E CA 0.385 56.756 56.400 -0.048 0.000 0.870 40 E CB 0.169 29.857 29.700 -0.020 0.000 0.944 40 E HN 0.571 nan 8.360 nan 0.000 0.492 41 D N 0.385 120.790 120.400 0.007 0.000 2.423 41 D HA -0.071 4.569 4.640 0.001 0.000 0.212 41 D C 0.006 176.348 176.300 0.069 0.000 1.060 41 D CA 0.112 54.140 54.000 0.047 0.000 0.872 41 D CB 0.321 41.164 40.800 0.071 0.000 1.012 41 D HN -0.133 nan 8.370 nan 0.000 0.503 42 D N 1.133 121.577 120.400 0.074 0.000 2.398 42 D HA -0.013 4.627 4.640 0.001 0.000 0.250 42 D C 0.998 177.373 176.300 0.125 0.000 1.287 42 D CA 0.194 54.270 54.000 0.128 0.000 0.992 42 D CB 0.493 41.429 40.800 0.226 0.000 1.071 42 D HN 0.132 nan 8.370 nan 0.000 0.514 43 E N 2.075 122.334 120.200 0.099 0.000 2.107 43 E HA -0.124 4.227 4.350 0.001 0.000 0.191 43 E C 1.657 178.323 176.600 0.110 0.000 0.982 43 E CA 0.687 57.142 56.400 0.091 0.000 0.809 43 E CB -0.082 29.659 29.700 0.068 0.000 0.756 43 E HN 0.526 nan 8.360 nan 0.000 0.459 44 A N 1.283 124.167 122.820 0.107 0.000 2.016 44 A HA 0.060 4.380 4.320 0.001 0.000 0.217 44 A C 2.398 180.075 177.584 0.155 0.000 1.162 44 A CA 1.404 53.505 52.037 0.107 0.000 0.662 44 A CB -0.663 18.372 19.000 0.058 0.000 0.812 44 A HN 0.306 nan 8.150 nan 0.000 0.450 45 G N -0.958 107.955 108.800 0.188 0.000 2.396 45 G HA2 -0.149 3.812 3.960 0.001 0.000 0.214 45 G HA3 -0.149 3.812 3.960 0.001 0.000 0.214 45 G C 1.579 176.695 174.900 0.359 0.000 1.166 45 G CA 0.787 46.042 45.100 0.259 0.000 0.793 45 G HN 0.558 nan 8.290 nan 0.000 0.533 46 Q N 0.038 120.039 119.800 0.335 0.000 2.124 46 Q HA -0.045 4.295 4.340 0.001 0.000 0.202 46 Q C 2.800 178.922 176.000 0.202 0.000 0.977 46 Q CA 1.077 57.041 55.803 0.269 0.000 0.850 46 Q CB -0.289 28.548 28.738 0.165 0.000 0.901 46 Q HN 0.464 nan 8.270 nan 0.000 0.429 47 G N -0.304 108.605 108.800 0.181 0.000 2.408 47 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 47 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 47 G C 0.957 175.955 174.900 0.164 0.000 1.150 47 G CA 0.374 45.562 45.100 0.145 0.000 0.776 47 G HN 0.446 nan 8.290 nan 0.000 0.542 48 W N 0.423 121.737 121.300 0.024 0.000 2.436 48 W HA -0.017 4.644 4.660 0.001 0.000 0.284 48 W C 2.393 178.910 176.519 -0.004 0.000 1.225 48 W CA 0.960 58.300 57.345 -0.010 0.000 1.271 48 W CB -0.311 29.117 29.460 -0.054 0.000 1.114 48 W HN 0.185 nan 8.180 nan 0.000 0.559 49 C N -0.324 119.055 119.300 0.131 0.000 2.440 49 C HA -0.132 4.329 4.460 0.001 0.000 0.278 49 C C 2.573 177.556 174.990 -0.012 0.000 1.295 49 C CA 1.510 60.558 59.018 0.050 0.000 1.738 49 C CB -1.141 26.741 27.740 0.238 0.000 1.987 49 C HN 0.433 nan 8.230 nan 0.000 0.492 50 E N 0.677 120.884 120.200 0.011 0.000 2.107 50 E HA -0.167 4.184 4.350 0.001 0.000 0.191 50 E C 1.926 178.477 176.600 -0.082 0.000 0.982 50 E CA 0.857 57.251 56.400 -0.010 0.000 0.809 50 E CB -0.025 29.689 29.700 0.024 0.000 0.756 50 E HN 0.631 nan 8.360 nan 0.000 0.459 51 E N 0.150 120.268 120.200 -0.137 0.000 2.150 51 E HA -0.097 4.254 4.350 0.001 0.000 0.193 51 E C 1.735 178.159 176.600 -0.294 0.000 0.985 51 E CA 0.509 56.798 56.400 -0.185 0.000 0.814 51 E CB 0.054 29.651 29.700 -0.172 0.000 0.752 51 E HN 0.190 nan 8.360 nan 0.000 0.466 52 N N -0.602 117.814 118.700 -0.472 0.000 2.325 52 N HA -0.030 4.711 4.740 0.001 0.000 0.182 52 N C 0.558 175.909 175.510 -0.265 0.000 1.088 52 N CA 0.669 53.407 53.050 -0.520 0.000 0.879 52 N CB 0.826 38.656 38.487 -1.094 0.000 0.983 52 N HN 0.186 nan 8.380 nan 0.000 0.471 53 G N 1.252 109.950 108.800 -0.169 0.000 2.198 53 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 53 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 53 G C -0.317 174.552 174.900 -0.052 0.000 1.042 53 G CA 0.006 45.054 45.100 -0.087 0.000 0.791 53 G HN 0.538 nan 8.290 nan 0.000 0.502 54 Y N 1.191 121.389 120.300 -0.169 0.000 2.496 54 Y HA 0.461 5.012 4.550 0.001 0.000 0.334 54 Y C -1.591 174.281 175.900 -0.047 0.000 1.080 54 Y CA -1.802 56.226 58.100 -0.120 0.000 1.355 54 Y CB 1.068 39.473 38.460 -0.093 0.000 1.193 54 Y HN 0.100 nan 8.280 nan 0.000 0.523 55 P HA 0.253 nan 4.420 nan 0.000 0.256 55 P C 0.144 177.358 177.300 -0.144 0.000 1.688 55 P CA 0.870 63.838 63.100 -0.219 0.000 1.162 55 P CB 0.050 31.600 31.700 -0.250 0.000 1.870 56 G N 1.529 110.392 108.800 0.104 0.000 2.250 56 G HA2 -0.027 3.934 3.960 0.001 0.000 0.196 56 G HA3 -0.027 3.934 3.960 0.001 0.000 0.196 56 G C -2.020 173.188 174.900 0.513 0.000 1.308 56 G CA -0.773 44.491 45.100 0.274 0.000 1.207 56 G HN 0.365 nan 8.290 nan 0.000 0.505 57 Y N 0.459 121.015 120.300 0.427 0.000 2.477 57 Y HA 0.729 5.280 4.550 0.002 0.000 0.347 57 Y C -0.252 175.881 175.900 0.389 0.000 0.981 57 Y CA 0.125 58.444 58.100 0.366 0.000 1.033 57 Y CB 2.590 41.196 38.460 0.242 0.000 1.245 57 Y HN 0.957 nan 8.280 nan 0.000 0.455 58 T N 2.146 116.255 114.554 -0.742 0.000 2.903 58 T HA 0.347 4.698 4.350 0.001 0.000 0.299 58 T C 0.021 174.160 174.700 -0.935 0.000 1.093 58 T CA -0.017 61.685 62.100 -0.664 0.000 1.002 58 T CB 1.175 69.845 68.868 -0.330 0.000 1.127 58 T HN 0.733 nan 8.240 nan 0.000 0.488 59 S N 2.387 117.847 115.700 -0.400 0.000 2.539 59 S HA 0.076 4.546 4.470 0.001 0.000 0.221 59 S C 1.417 175.957 174.600 -0.100 0.000 0.987 59 S CA -0.314 57.783 58.200 -0.171 0.000 0.929 59 S CB -0.452 62.784 63.200 0.060 0.000 0.832 59 S HN 0.729 nan 8.310 nan 0.000 0.492 60 Y N 3.039 123.171 120.300 -0.280 0.000 2.128 60 Y HA 0.106 4.657 4.550 0.001 0.000 0.284 60 Y C 2.025 177.664 175.900 -0.436 0.000 1.154 60 Y CA 1.317 59.187 58.100 -0.383 0.000 1.149 60 Y CB -0.663 37.346 38.460 -0.753 0.000 0.976 60 Y HN 0.402 nan 8.280 nan 0.000 0.505 61 A N -1.569 120.788 122.820 -0.771 0.000 2.532 61 A HA 0.395 4.716 4.320 0.001 0.000 0.273 61 A C 1.574 178.749 177.584 -0.681 0.000 1.342 61 A CA 0.685 52.163 52.037 -0.931 0.000 0.929 61 A CB -0.488 17.692 19.000 -1.366 0.000 1.051 61 A HN 0.415 nan 8.150 nan 0.000 0.521 62 S N -1.085 114.354 115.700 -0.435 0.000 3.608 62 S HA 0.435 4.906 4.470 0.001 0.000 0.234 62 S C -0.024 174.495 174.600 -0.134 0.000 1.077 62 S CA 0.090 58.144 58.200 -0.243 0.000 0.827 62 S CB 0.026 63.141 63.200 -0.142 0.000 0.964 62 S HN 0.335 nan 8.310 nan 0.000 0.547 63 L N 2.614 123.788 121.223 -0.082 0.000 2.333 63 L HA 0.452 4.793 4.340 0.001 0.000 0.280 63 L C 1.090 177.946 176.870 -0.024 0.000 1.004 63 L CA -0.293 54.537 54.840 -0.016 0.000 0.820 63 L CB 2.159 44.258 42.059 0.065 0.000 1.247 63 L HN 0.517 nan 8.230 nan 0.000 0.416 64 T N -2.219 112.317 114.554 -0.031 0.000 3.065 64 T HA -0.012 4.339 4.350 0.001 0.000 0.234 64 T C 0.518 175.230 174.700 0.020 0.000 1.017 64 T CA 0.062 62.147 62.100 -0.026 0.000 1.292 64 T CB -0.152 68.675 68.868 -0.068 0.000 1.005 64 T HN 0.605 nan 8.240 nan 0.000 0.423 65 D N 2.576 122.989 120.400 0.022 0.000 2.508 65 D HA 0.164 4.805 4.640 0.001 0.000 0.224 65 D C 0.968 177.331 176.300 0.104 0.000 1.171 65 D CA -0.143 53.895 54.000 0.064 0.000 1.006 65 D CB 0.741 41.572 40.800 0.051 0.000 1.073 65 D HN 0.359 nan 8.370 nan 0.000 0.513 66 L N 1.361 122.625 121.223 0.069 0.000 2.109 66 L HA -0.053 4.288 4.340 0.001 0.000 0.207 66 L C -0.294 176.663 176.870 0.145 0.000 1.086 66 L CA 0.766 55.635 54.840 0.048 0.000 0.760 66 L CB -1.265 40.645 42.059 -0.247 0.000 0.910 66 L HN 0.232 nan 8.230 nan 0.000 0.437 67 P HA -0.240 nan 4.420 nan 0.000 0.221 67 P C 1.414 178.833 177.300 0.199 0.000 1.150 67 P CA 1.474 64.713 63.100 0.232 0.000 0.800 67 P CB -0.208 31.601 31.700 0.181 0.000 0.787 68 W N 1.813 123.111 121.300 -0.002 0.000 2.409 68 W HA -0.027 4.633 4.660 0.001 0.000 0.299 68 W C 1.882 178.330 176.519 -0.117 0.000 1.203 68 W CA 0.842 58.158 57.345 -0.047 0.000 1.298 68 W CB -0.277 29.147 29.460 -0.060 0.000 1.127 68 W HN -0.117 nan 8.180 nan 0.000 0.528 69 R N -1.125 119.262 120.500 -0.188 0.000 2.093 69 R HA -0.037 4.304 4.340 0.001 0.000 0.224 69 R C -0.193 175.610 176.300 -0.829 0.000 1.101 69 R CA 0.811 56.535 56.100 -0.627 0.000 0.979 69 R CB -0.308 29.538 30.300 -0.758 0.000 0.877 69 R HN -0.089 nan 8.270 nan 0.000 0.441 70 F N 0.284 120.241 119.950 0.012 0.000 2.507 70 F HA 0.308 4.836 4.527 0.001 0.000 0.328 70 F C -1.604 174.277 175.800 0.136 0.000 1.136 70 F CA -2.959 55.101 58.000 0.099 0.000 0.930 70 F CB 1.864 40.998 39.000 0.224 0.000 1.166 70 F HN -0.218 nan 8.300 nan 0.000 0.436 71 P HA -0.156 nan 4.420 nan 0.000 0.218 71 P C 1.819 179.182 177.300 0.106 0.000 1.149 71 P CA 1.366 64.529 63.100 0.104 0.000 0.817 71 P CB 0.755 32.486 31.700 0.052 0.000 0.785 72 I N -1.972 118.665 120.570 0.111 0.000 2.546 72 I HA -0.167 4.004 4.170 0.001 0.000 0.255 72 I C 1.963 178.013 176.117 -0.110 0.000 1.163 72 I CA 1.080 62.358 61.300 -0.037 0.000 1.457 72 I CB -0.223 37.699 38.000 -0.129 0.000 1.092 72 I HN -0.270 nan 8.210 nan 0.000 0.434 73 F N 0.613 120.607 119.950 0.074 0.000 2.367 73 F HA -0.017 4.511 4.527 0.001 0.000 0.298 73 F C 2.487 178.314 175.800 0.044 0.000 1.094 73 F CA 0.978 59.015 58.000 0.063 0.000 1.409 73 F CB -0.573 38.499 39.000 0.119 0.000 1.064 73 F HN 0.079 nan 8.300 nan 0.000 0.528 74 A N -0.040 122.902 122.820 0.204 0.000 1.902 74 A HA -0.175 4.146 4.320 0.001 0.000 0.217 74 A C 1.970 179.592 177.584 0.064 0.000 1.181 74 A CA 1.975 54.084 52.037 0.120 0.000 0.623 74 A CB -0.678 18.377 19.000 0.091 0.000 0.818 74 A HN 0.225 nan 8.150 nan 0.000 0.443 75 D N -0.490 119.930 120.400 0.034 0.000 2.178 75 D HA -0.103 4.537 4.640 0.001 0.000 0.202 75 D C 1.853 178.144 176.300 -0.015 0.000 0.974 75 D CA 1.145 55.147 54.000 0.003 0.000 0.841 75 D CB -0.279 40.512 40.800 -0.015 0.000 0.953 75 D HN 0.371 nan 8.370 nan 0.000 0.478 76 L N 0.693 121.890 121.223 -0.044 0.000 1.994 76 L HA -0.137 4.204 4.340 0.001 0.000 0.208 76 L C 2.276 179.113 176.870 -0.055 0.000 1.071 76 L CA 1.322 56.117 54.840 -0.074 0.000 0.745 76 L CB -0.540 41.436 42.059 -0.138 0.000 0.892 76 L HN -0.162 nan 8.230 nan 0.000 0.431 77 V N 0.123 120.028 119.914 -0.014 0.000 2.287 77 V HA -0.360 3.761 4.120 0.001 0.000 0.248 77 V C 2.691 178.790 176.094 0.009 0.000 1.053 77 V CA 2.263 64.553 62.300 -0.017 0.000 1.027 77 V CB -0.734 31.101 31.823 0.021 0.000 0.646 77 V HN 0.559 nan 8.190 nan 0.000 0.447 78 K N -0.295 120.118 120.400 0.020 0.000 2.074 78 K HA -0.232 4.089 4.320 0.001 0.000 0.209 78 K C 2.460 179.072 176.600 0.019 0.000 1.048 78 K CA 1.909 58.210 56.287 0.023 0.000 0.926 78 K CB -0.311 32.203 32.500 0.024 0.000 0.713 78 K HN 0.416 nan 8.250 nan 0.000 0.444 79 S N 0.279 115.995 115.700 0.028 0.000 2.387 79 S HA -0.016 4.455 4.470 0.001 0.000 0.226 79 S C 1.864 176.539 174.600 0.125 0.000 1.026 79 S CA 0.732 58.980 58.200 0.080 0.000 0.972 79 S CB -0.149 63.117 63.200 0.109 0.000 0.814 79 S HN 0.330 nan 8.310 nan 0.000 0.477 80 L N 1.146 122.379 121.223 0.016 0.000 2.093 80 L HA -0.094 4.247 4.340 0.001 0.000 0.208 80 L C 2.247 179.048 176.870 -0.115 0.000 1.085 80 L CA 1.204 55.985 54.840 -0.098 0.000 0.755 80 L CB -0.692 41.147 42.059 -0.368 0.000 0.904 80 L HN 0.247 nan 8.230 nan 0.000 0.435 81 D N 0.521 120.912 120.400 -0.014 0.000 2.116 81 D HA -0.210 4.431 4.640 0.001 0.000 0.193 81 D C 2.219 178.436 176.300 -0.138 0.000 0.998 81 D CA 1.714 55.707 54.000 -0.011 0.000 0.836 81 D CB -0.080 40.757 40.800 0.061 0.000 0.951 81 D HN 0.333 nan 8.370 nan 0.000 0.449 82 A N 0.424 123.142 122.820 -0.169 0.000 1.930 82 A HA -0.188 4.133 4.320 0.001 0.000 0.217 82 A C 1.973 179.223 177.584 -0.556 0.000 1.175 82 A CA 1.206 53.027 52.037 -0.360 0.000 0.627 82 A CB -0.687 18.081 19.000 -0.387 0.000 0.815 82 A HN 0.311 nan 8.150 nan 0.000 0.443 83 H N -0.611 118.248 119.070 -0.350 0.000 2.319 83 H HA -0.101 4.455 4.556 0.001 0.000 0.299 83 H C 2.316 177.359 175.328 -0.475 0.000 1.092 83 H CA 1.930 57.811 56.048 -0.277 0.000 1.302 83 H CB -0.296 29.386 29.762 -0.135 0.000 1.373 83 H HN 0.297 nan 8.280 nan 0.000 0.497 84 V N 0.992 120.701 119.914 -0.342 0.000 2.307 84 V HA -0.215 3.906 4.120 0.001 0.000 0.245 84 V C 2.848 178.809 176.094 -0.221 0.000 1.045 84 V CA 1.448 63.513 62.300 -0.391 0.000 1.024 84 V CB -0.990 30.363 31.823 -0.783 0.000 0.651 84 V HN 0.452 nan 8.190 nan 0.000 0.449 85 A N 0.056 122.754 122.820 -0.204 0.000 1.908 85 A HA -0.168 4.153 4.320 0.001 0.000 0.218 85 A C 2.374 179.907 177.584 -0.086 0.000 1.181 85 A CA 2.234 54.200 52.037 -0.119 0.000 0.627 85 A CB -0.747 18.186 19.000 -0.110 0.000 0.818 85 A HN 0.589 nan 8.150 nan 0.000 0.445 86 A N -1.761 120.991 122.820 -0.113 0.000 1.968 86 A HA 0.063 4.384 4.320 0.001 0.000 0.217 86 A C 1.945 179.605 177.584 0.127 0.000 1.169 86 A CA 1.435 53.475 52.037 0.006 0.000 0.638 86 A CB -0.565 18.459 19.000 0.039 0.000 0.812 86 A HN 0.613 nan 8.150 nan 0.000 0.446 87 F N 0.956 120.815 119.950 -0.151 0.000 2.293 87 F HA 0.128 4.656 4.527 0.002 0.000 0.297 87 F C 2.387 178.141 175.800 -0.075 0.000 1.089 87 F CA 0.403 58.326 58.000 -0.129 0.000 1.377 87 F CB -0.568 38.178 39.000 -0.425 0.000 1.051 87 F HN 0.236 nan 8.300 nan 0.000 0.511 88 A N -0.196 122.549 122.820 -0.125 0.000 1.933 88 A HA -0.208 4.113 4.320 0.001 0.000 0.218 88 A C 2.096 179.598 177.584 -0.136 0.000 1.175 88 A CA 1.821 53.792 52.037 -0.110 0.000 0.628 88 A CB -0.786 18.221 19.000 0.012 0.000 0.814 88 A HN 0.386 nan 8.150 nan 0.000 0.444 89 E N 0.251 120.409 120.200 -0.070 0.000 2.106 89 E HA -0.168 4.183 4.350 0.001 0.000 0.192 89 E C 1.608 178.165 176.600 -0.072 0.000 0.984 89 E CA 1.382 57.753 56.400 -0.049 0.000 0.806 89 E CB -0.266 29.433 29.700 -0.000 0.000 0.750 89 E HN 0.553 nan 8.360 nan 0.000 0.458 90 D N -0.523 119.847 120.400 -0.050 0.000 2.144 90 D HA -0.103 4.538 4.640 0.001 0.000 0.200 90 D C 1.588 177.769 176.300 -0.198 0.000 0.978 90 D CA 0.858 54.838 54.000 -0.034 0.000 0.833 90 D CB -0.019 40.876 40.800 0.157 0.000 0.961 90 D HN 0.269 nan 8.370 nan 0.000 0.470 91 L N 0.070 121.032 121.223 -0.434 0.000 2.554 91 L HA 0.106 4.447 4.340 0.001 0.000 0.226 91 L C 0.283 176.747 176.870 -0.677 0.000 1.137 91 L CA 0.302 54.726 54.840 -0.694 0.000 0.863 91 L CB -0.199 41.139 42.059 -1.203 0.000 0.985 91 L HN 0.035 nan 8.230 nan 0.000 0.451 92 E N -0.829 119.135 120.200 -0.394 0.000 2.586 92 E HA -0.240 4.111 4.350 0.001 0.000 0.259 92 E C -0.430 176.056 176.600 -0.189 0.000 1.107 92 E CA 0.421 56.685 56.400 -0.227 0.000 0.754 92 E CB -1.952 27.651 29.700 -0.163 0.000 1.335 92 E HN 0.199 nan 8.360 nan 0.000 0.411 93 F N 1.364 121.224 119.950 -0.149 0.000 2.538 93 F HA 0.084 4.612 4.527 0.001 0.000 0.371 93 F C 1.378 177.092 175.800 -0.143 0.000 1.087 93 F CA -0.507 57.378 58.000 -0.191 0.000 1.250 93 F CB 0.383 39.201 39.000 -0.303 0.000 1.110 93 F HN -0.173 nan 8.300 nan 0.000 0.570 94 D N 4.285 124.751 120.400 0.110 0.000 2.338 94 D HA 0.167 4.807 4.640 0.001 0.000 0.255 94 D C 0.366 176.709 176.300 0.073 0.000 1.237 94 D CA 0.267 54.318 54.000 0.085 0.000 0.883 94 D CB 0.532 41.391 40.800 0.097 0.000 1.087 94 D HN 0.522 nan 8.370 nan 0.000 0.485 95 L N 2.412 123.715 121.223 0.133 0.000 2.731 95 L HA 0.171 4.512 4.340 0.001 0.000 0.240 95 L C 0.605 177.731 176.870 0.428 0.000 1.120 95 L CA -0.385 54.622 54.840 0.279 0.000 0.913 95 L CB -0.065 42.086 42.059 0.153 0.000 1.213 95 L HN 0.371 nan 8.230 nan 0.000 0.515 96 D N -0.143 120.411 120.400 0.257 0.000 3.393 96 D HA -0.267 4.374 4.640 0.001 0.000 0.178 96 D C 1.363 177.744 176.300 0.134 0.000 1.201 96 D CA 1.725 55.827 54.000 0.169 0.000 1.086 96 D CB -1.099 39.788 40.800 0.145 0.000 0.568 96 D HN 0.200 nan 8.370 nan 0.000 0.637 97 G N 0.014 108.871 108.800 0.094 0.000 2.394 97 G HA2 -0.125 3.836 3.960 0.001 0.000 0.215 97 G HA3 -0.125 3.836 3.960 0.001 0.000 0.215 97 G C 0.169 175.121 174.900 0.087 0.000 1.165 97 G CA 0.954 46.095 45.100 0.069 0.000 0.784 97 G HN 0.642 nan 8.290 nan 0.000 0.535 98 R N 0.606 121.164 120.500 0.098 0.000 2.442 98 R HA 0.624 4.965 4.340 0.001 0.000 0.291 98 R C 0.157 176.598 176.300 0.235 0.000 1.069 98 R CA 0.016 56.180 56.100 0.106 0.000 1.022 98 R CB 0.777 31.065 30.300 -0.019 0.000 0.976 98 R HN 0.099 nan 8.270 nan 0.000 0.443 99 A N 4.492 127.420 122.820 0.180 0.000 2.301 99 A HA 0.430 4.751 4.320 0.001 0.000 0.287 99 A C -0.039 177.702 177.584 0.261 0.000 1.274 99 A CA -0.973 51.177 52.037 0.188 0.000 0.865 99 A CB 0.454 19.523 19.000 0.115 0.000 1.324 99 A HN 0.711 nan 8.150 nan 0.000 0.508 100 L N 0.963 122.308 121.223 0.204 0.000 2.305 100 L HA 0.356 4.696 4.340 0.001 0.000 0.281 100 L C -0.206 176.859 176.870 0.325 0.000 1.085 100 L CA -0.318 54.677 54.840 0.258 0.000 0.813 100 L CB 0.755 42.918 42.059 0.174 0.000 1.157 100 L HN 0.600 nan 8.230 nan 0.000 0.436 101 E N 2.965 123.324 120.200 0.265 0.000 2.227 101 E HA 0.330 4.681 4.350 0.001 0.000 0.268 101 E C -0.815 175.646 176.600 -0.232 0.000 0.907 101 E CA -1.102 55.355 56.400 0.096 0.000 0.786 101 E CB 2.864 32.585 29.700 0.035 0.000 1.191 101 E HN 0.335 nan 8.360 nan 0.000 0.411 102 L N 1.932 122.787 121.223 -0.614 0.000 2.477 102 L HA 0.029 4.370 4.340 0.001 0.000 0.272 102 L C 1.186 177.838 176.870 -0.363 0.000 1.157 102 L CA 0.688 54.957 54.840 -0.953 0.000 0.889 102 L CB 0.316 41.937 42.059 -0.729 0.000 1.158 102 L HN 0.640 nan 8.230 nan 0.000 0.473 103 E N 2.353 122.409 120.200 -0.240 0.000 2.094 103 E HA 0.070 4.421 4.350 0.001 0.000 0.193 103 E C -0.452 176.168 176.600 0.034 0.000 0.950 103 E CA 0.283 56.655 56.400 -0.046 0.000 0.842 103 E CB 0.482 30.205 29.700 0.039 0.000 0.816 103 E HN 0.745 nan 8.360 nan 0.000 0.465 104 D N 0.051 120.528 120.400 0.128 0.000 2.671 104 D HA 0.411 5.051 4.640 0.001 0.000 0.232 104 D C -1.187 175.320 176.300 0.345 0.000 1.114 104 D CA -0.519 53.665 54.000 0.307 0.000 0.858 104 D CB 2.589 43.705 40.800 0.528 0.000 1.544 104 D HN 0.068 nan 8.370 nan 0.000 0.471 105 L N 2.009 123.473 121.223 0.402 0.000 2.562 105 L HA 0.615 4.955 4.340 0.001 0.000 0.266 105 L C -2.106 174.981 176.870 0.362 0.000 0.949 105 L CA -0.358 54.620 54.840 0.231 0.000 0.879 105 L CB 1.349 43.471 42.059 0.106 0.000 1.278 105 L HN 0.619 nan 8.230 nan 0.000 0.404 106 W N 4.069 125.451 121.300 0.137 0.000 3.062 106 W HA 0.866 5.527 4.660 0.001 0.000 0.336 106 W C -1.786 174.795 176.519 0.103 0.000 1.224 106 W CA -1.167 56.238 57.345 0.099 0.000 1.159 106 W CB 0.657 30.210 29.460 0.154 0.000 1.454 106 W HN 0.339 nan 8.180 nan 0.000 0.569 107 I N 2.149 122.888 120.570 0.281 0.000 2.460 107 I HA 0.398 4.568 4.170 0.001 0.000 0.298 107 I C -0.774 175.521 176.117 0.298 0.000 0.989 107 I CA -0.980 60.455 61.300 0.225 0.000 1.173 107 I CB 1.532 39.682 38.000 0.250 0.000 1.338 107 I HN 0.541 nan 8.210 nan 0.000 0.456 108 N N 5.363 124.221 118.700 0.263 0.000 2.352 108 N HA 0.580 5.321 4.740 0.001 0.000 0.291 108 N C -1.313 174.375 175.510 0.296 0.000 1.040 108 N CA -0.451 52.795 53.050 0.327 0.000 0.864 108 N CB 2.230 40.914 38.487 0.329 0.000 1.440 108 N HN 0.428 nan 8.380 nan 0.000 0.483 109 I N 2.669 123.468 120.570 0.381 0.000 2.382 109 I HA 0.320 4.491 4.170 0.001 0.000 0.286 109 I C -1.102 175.198 176.117 0.305 0.000 1.002 109 I CA -0.694 60.786 61.300 0.300 0.000 1.135 109 I CB 1.395 39.571 38.000 0.293 0.000 1.288 109 I HN 0.275 nan 8.210 nan 0.000 0.448 110 L N 10.126 131.491 121.223 0.237 0.000 2.324 110 L HA 0.591 4.932 4.340 0.001 0.000 0.274 110 L C -2.449 174.516 176.870 0.160 0.000 1.012 110 L CA -1.512 53.452 54.840 0.207 0.000 0.859 110 L CB 1.018 43.203 42.059 0.209 0.000 1.224 110 L HN 0.258 nan 8.230 nan 0.000 0.429 111 P HA 0.115 nan 4.420 nan 0.000 0.289 111 P C -0.943 176.406 177.300 0.083 0.000 1.299 111 P CA -0.609 62.560 63.100 0.114 0.000 0.766 111 P CB 0.430 32.196 31.700 0.111 0.000 1.226 112 E N -0.096 120.143 120.200 0.066 0.000 2.417 112 E HA 0.194 4.544 4.350 0.001 0.000 0.261 112 E C 0.775 177.397 176.600 0.035 0.000 1.000 112 E CA 0.916 57.344 56.400 0.047 0.000 0.919 112 E CB -0.786 28.937 29.700 0.038 0.000 0.955 112 E HN 0.752 nan 8.360 nan 0.000 0.455 113 G N 2.928 111.745 108.800 0.028 0.000 2.194 113 G HA2 -0.233 3.728 3.960 0.001 0.000 0.236 113 G HA3 -0.233 3.728 3.960 0.001 0.000 0.236 113 G C 0.439 175.343 174.900 0.007 0.000 0.987 113 G CA -0.183 44.926 45.100 0.014 0.000 0.635 113 G HN 0.841 nan 8.290 nan 0.000 0.520 114 G N 0.032 108.845 108.800 0.022 0.000 2.403 114 G HA2 0.593 4.554 3.960 0.001 0.000 0.259 114 G HA3 0.593 4.554 3.960 0.001 0.000 0.259 114 G C -0.087 174.829 174.900 0.026 0.000 1.244 114 G CA 0.987 46.091 45.100 0.008 0.000 0.849 114 G HN 0.977 nan 8.290 nan 0.000 0.532 115 S N 0.185 115.873 115.700 -0.020 0.000 2.588 115 S HA 0.514 4.984 4.470 0.001 0.000 0.275 115 S C -1.308 173.279 174.600 -0.021 0.000 1.130 115 S CA -0.712 57.508 58.200 0.032 0.000 0.855 115 S CB 1.764 64.966 63.200 0.003 0.000 1.116 115 S HN 0.695 nan 8.310 nan 0.000 0.472 116 H N 0.622 119.684 119.070 -0.014 0.000 2.469 116 H HA 0.720 5.276 4.556 0.001 0.000 0.342 116 H C 0.366 175.697 175.328 0.006 0.000 1.115 116 H CA -0.014 56.024 56.048 -0.017 0.000 1.204 116 H CB 1.304 31.113 29.762 0.079 0.000 1.492 116 H HN 0.808 nan 8.280 nan 0.000 0.499 117 A N 1.999 124.845 122.820 0.042 0.000 2.327 117 A HA 0.272 4.593 4.320 0.001 0.000 0.255 117 A C 0.468 178.135 177.584 0.139 0.000 1.099 117 A CA -0.287 51.777 52.037 0.045 0.000 0.801 117 A CB 0.096 19.088 19.000 -0.013 0.000 1.062 117 A HN 0.625 nan 8.150 nan 0.000 0.496 118 S N 1.020 116.761 115.700 0.068 0.000 2.481 118 S HA 0.403 4.873 4.470 0.001 0.000 0.282 118 S C -0.171 174.461 174.600 0.053 0.000 1.243 118 S CA -0.167 58.046 58.200 0.021 0.000 1.078 118 S CB -0.617 62.584 63.200 0.002 0.000 0.916 118 S HN 0.985 nan 8.310 nan 0.000 0.495 119 H N 2.965 121.893 119.070 -0.235 0.000 3.017 119 H HA 0.601 5.158 4.556 0.001 0.000 0.346 119 H C -0.772 174.390 175.328 -0.276 0.000 1.286 119 H CA -1.017 54.888 56.048 -0.237 0.000 1.120 119 H CB 0.701 30.322 29.762 -0.234 0.000 1.860 119 H HN 0.603 nan 8.280 nan 0.000 0.542 120 I N -1.134 119.340 120.570 -0.159 0.000 3.264 120 I HA 0.529 4.699 4.170 0.001 0.000 0.309 120 I C -0.909 175.104 176.117 -0.173 0.000 1.099 120 I CA -1.119 60.137 61.300 -0.073 0.000 0.989 120 I CB 2.827 40.880 38.000 0.090 0.000 1.250 120 I HN 0.486 nan 8.210 nan 0.000 0.478 121 H N 0.986 120.215 119.070 0.265 0.000 2.866 121 H HA 0.439 4.996 4.556 0.001 0.000 0.287 121 H C -2.564 172.878 175.328 0.190 0.000 1.106 121 H CA -1.499 54.700 56.048 0.252 0.000 1.396 121 H CB 1.089 31.030 29.762 0.299 0.000 1.469 121 H HN 0.379 nan 8.280 nan 0.000 0.500 122 P HA 0.035 nan 4.420 nan 0.000 0.270 122 P C -0.258 177.118 177.300 0.125 0.000 1.223 122 P CA 0.046 63.178 63.100 0.053 0.000 0.785 122 P CB 0.495 32.164 31.700 -0.051 0.000 0.923 123 H N -2.513 116.654 119.070 0.161 0.000 2.820 123 H HA -0.107 4.449 4.556 0.001 0.000 0.295 123 H C -0.413 175.007 175.328 0.153 0.000 1.187 123 H CA 0.833 56.965 56.048 0.140 0.000 1.144 123 H CB -2.166 27.664 29.762 0.114 0.000 1.354 123 H HN 0.196 nan 8.280 nan 0.000 0.395 124 S N -1.564 114.271 115.700 0.226 0.000 2.588 124 S HA 0.544 5.015 4.470 0.001 0.000 0.275 124 S C 0.850 175.544 174.600 0.156 0.000 1.130 124 S CA -0.373 57.949 58.200 0.202 0.000 0.855 124 S CB 2.870 66.201 63.200 0.218 0.000 1.116 124 S HN 0.037 nan 8.310 nan 0.000 0.472 125 V N 0.704 120.686 119.914 0.113 0.000 2.735 125 V HA 0.340 4.461 4.120 0.001 0.000 0.234 125 V C -0.151 175.959 176.094 0.027 0.000 1.121 125 V CA 0.546 62.857 62.300 0.018 0.000 1.160 125 V CB 0.010 31.757 31.823 -0.125 0.000 0.908 125 V HN 0.640 nan 8.190 nan 0.000 0.495 126 I N 0.718 121.313 120.570 0.041 0.000 2.404 126 I HA 0.508 4.679 4.170 0.001 0.000 0.293 126 I C -0.239 175.817 176.117 -0.101 0.000 0.992 126 I CA 0.297 61.589 61.300 -0.014 0.000 1.149 126 I CB 1.218 39.221 38.000 0.005 0.000 1.315 126 I HN 0.158 nan 8.210 nan 0.000 0.446 127 S N 3.233 118.682 115.700 -0.418 0.000 2.621 127 S HA 0.968 5.439 4.470 0.001 0.000 0.302 127 S C 0.122 173.781 174.600 -1.568 0.000 1.093 127 S CA -0.603 57.145 58.200 -0.753 0.000 1.017 127 S CB 2.518 65.393 63.200 -0.540 0.000 1.077 127 S HN 0.962 nan 8.310 nan 0.000 0.517 128 G N 0.130 107.873 108.800 -1.763 0.000 2.506 128 G HA2 0.590 4.551 3.960 0.001 0.000 0.292 128 G HA3 0.590 4.551 3.960 0.001 0.000 0.292 128 G C -1.794 171.892 174.900 -2.024 0.000 1.425 128 G CA -0.533 43.326 45.100 -2.068 0.000 0.788 128 G HN 0.631 nan 8.290 nan 0.000 0.490 129 T N 0.063 113.951 114.554 -1.111 0.000 3.032 129 T HA 0.616 4.967 4.350 0.001 0.000 0.312 129 T C -0.601 173.825 174.700 -0.458 0.000 1.078 129 T CA -0.380 61.289 62.100 -0.719 0.000 1.028 129 T CB 1.822 70.418 68.868 -0.454 0.000 1.091 129 T HN 0.676 nan 8.240 nan 0.000 0.457 130 T N 2.034 116.422 114.554 -0.277 0.000 2.925 130 T HA 0.667 5.018 4.350 0.001 0.000 0.285 130 T C -1.409 173.041 174.700 -0.416 0.000 1.021 130 T CA -0.477 61.495 62.100 -0.212 0.000 1.042 130 T CB 0.399 69.262 68.868 -0.009 0.000 1.037 130 T HN 0.440 nan 8.240 nan 0.000 0.481 131 Y N 3.217 123.544 120.300 0.045 0.000 2.334 131 Y HA 0.372 4.923 4.550 0.001 0.000 0.336 131 Y C 1.012 176.926 175.900 0.023 0.000 0.960 131 Y CA -0.807 57.316 58.100 0.039 0.000 1.164 131 Y CB 1.453 39.943 38.460 0.050 0.000 1.155 131 Y HN 0.380 nan 8.280 nan 0.000 0.478 132 V N 0.449 120.437 119.914 0.123 0.000 2.685 132 V HA 0.036 4.157 4.120 0.001 0.000 0.244 132 V C 0.632 176.769 176.094 0.073 0.000 1.054 132 V CA 0.675 63.010 62.300 0.059 0.000 1.076 132 V CB 0.407 32.232 31.823 0.003 0.000 0.725 132 V HN 0.604 nan 8.190 nan 0.000 0.467 133 S N 0.528 116.289 115.700 0.102 0.000 2.720 133 S HA 0.607 5.077 4.470 0.001 0.000 0.278 133 S C -0.950 173.714 174.600 0.106 0.000 1.172 133 S CA -0.488 57.767 58.200 0.092 0.000 1.019 133 S CB 1.142 64.391 63.200 0.081 0.000 1.049 133 S HN 0.124 nan 8.310 nan 0.000 0.483 134 M N 5.897 125.545 119.600 0.079 0.000 2.182 134 M HA 0.380 4.861 4.480 0.001 0.000 0.285 134 M C -2.489 173.834 176.300 0.039 0.000 0.956 134 M CA -1.643 53.688 55.300 0.053 0.000 0.878 134 M CB 0.436 33.047 32.600 0.018 0.000 1.373 134 M HN 0.470 nan 8.290 nan 0.000 0.393 135 P HA 0.757 nan 4.420 nan 0.000 0.297 135 P C 0.900 178.214 177.300 0.024 0.000 1.307 135 P CA 0.181 63.303 63.100 0.036 0.000 0.773 135 P CB 0.925 32.654 31.700 0.048 0.000 1.265 136 G N -0.981 107.830 108.800 0.018 0.000 2.900 136 G HA2 -0.118 3.843 3.960 0.001 0.000 0.223 136 G HA3 -0.118 3.843 3.960 0.001 0.000 0.223 136 G C 0.877 175.775 174.900 -0.003 0.000 1.293 136 G CA 0.563 45.668 45.100 0.009 0.000 0.792 136 G HN 1.435 nan 8.290 nan 0.000 0.527 137 G N -0.724 108.072 108.800 -0.008 0.000 2.143 137 G HA2 0.122 4.083 3.960 0.001 0.000 0.248 137 G HA3 0.122 4.083 3.960 0.001 0.000 0.248 137 G C 0.714 175.598 174.900 -0.027 0.000 0.991 137 G CA 1.871 46.960 45.100 -0.018 0.000 0.689 137 G HN 2.299 nan 8.290 nan 0.000 0.522 138 T N -1.648 112.890 114.554 -0.026 0.000 2.910 138 T HA 0.713 5.064 4.350 0.001 0.000 0.279 138 T C 0.551 175.233 174.700 -0.030 0.000 0.989 138 T CA 0.067 62.146 62.100 -0.034 0.000 0.968 138 T CB 1.527 70.376 68.868 -0.031 0.000 1.135 138 T HN 0.520 nan 8.240 nan 0.000 0.562 139 S N 0.592 116.281 115.700 -0.017 0.000 2.510 139 S HA 0.447 4.918 4.470 0.001 0.000 0.279 139 S C 1.105 175.717 174.600 0.020 0.000 1.284 139 S CA -0.520 57.692 58.200 0.021 0.000 1.059 139 S CB 0.674 63.958 63.200 0.139 0.000 0.901 139 S HN 0.897 nan 8.310 nan 0.000 0.491 140 A N 3.597 126.394 122.820 -0.039 0.000 2.308 140 A HA 0.467 4.787 4.320 0.001 0.000 0.217 140 A C 0.320 177.923 177.584 0.031 0.000 1.216 140 A CA 0.093 52.118 52.037 -0.019 0.000 0.864 140 A CB 0.046 18.957 19.000 -0.147 0.000 0.902 140 A HN 0.723 nan 8.150 nan 0.000 0.499 141 L N -0.011 121.213 121.223 0.002 0.000 2.639 141 L HA 0.323 4.664 4.340 0.001 0.000 0.264 141 L C -1.084 175.744 176.870 -0.070 0.000 0.948 141 L CA -0.433 54.389 54.840 -0.030 0.000 0.912 141 L CB 2.047 44.050 42.059 -0.092 0.000 1.294 141 L HN 0.151 nan 8.230 nan 0.000 0.412 142 K N 3.935 124.277 120.400 -0.096 0.000 2.130 142 K HA 0.661 4.982 4.320 0.001 0.000 0.268 142 K C -1.538 174.922 176.600 -0.234 0.000 0.983 142 K CA -0.540 55.597 56.287 -0.249 0.000 0.893 142 K CB 1.714 34.094 32.500 -0.201 0.000 1.066 142 K HN 0.522 nan 8.250 nan 0.000 0.450 143 L N 3.353 124.411 121.223 -0.275 0.000 2.446 143 L HA 0.315 4.656 4.340 0.001 0.000 0.268 143 L C -1.107 175.624 176.870 -0.230 0.000 0.975 143 L CA -0.267 54.420 54.840 -0.255 0.000 0.848 143 L CB 1.716 43.605 42.059 -0.283 0.000 1.225 143 L HN 0.713 nan 8.230 nan 0.000 0.410 144 E N 3.220 123.285 120.200 -0.226 0.000 2.231 144 E HA 0.119 4.470 4.350 0.001 0.000 0.277 144 E C -0.774 175.653 176.600 -0.288 0.000 0.999 144 E CA -0.775 55.398 56.400 -0.377 0.000 0.827 144 E CB 1.118 30.615 29.700 -0.338 0.000 1.101 144 E HN 0.479 nan 8.360 nan 0.000 0.393 145 D N 4.881 125.055 120.400 -0.376 0.000 2.531 145 D HA -0.047 4.593 4.640 0.001 0.000 0.239 145 D C -1.435 174.841 176.300 -0.039 0.000 1.144 145 D CA -1.140 52.767 54.000 -0.155 0.000 0.869 145 D CB 1.214 41.927 40.800 -0.144 0.000 1.160 145 D HN 0.347 nan 8.370 nan 0.000 0.484 146 P HA -0.066 nan 4.420 nan 0.000 0.223 146 P C 0.626 177.947 177.300 0.036 0.000 1.151 146 P CA 0.689 63.851 63.100 0.103 0.000 0.787 146 P CB 0.301 32.120 31.700 0.197 0.000 0.788 147 R N -1.593 118.923 120.500 0.027 0.000 2.334 147 R HA 0.059 4.400 4.340 0.001 0.000 0.220 147 R C 1.926 178.234 176.300 0.013 0.000 0.917 147 R CA -0.036 56.066 56.100 0.004 0.000 1.073 147 R CB -0.902 29.398 30.300 0.001 0.000 1.056 147 R HN 0.269 nan 8.270 nan 0.000 0.506 148 H N 1.554 120.581 119.070 -0.072 0.000 2.352 148 H HA -0.051 4.506 4.556 0.001 0.000 0.299 148 H C 2.012 177.318 175.328 -0.037 0.000 1.097 148 H CA 2.001 58.000 56.048 -0.082 0.000 1.311 148 H CB 0.143 29.819 29.762 -0.143 0.000 1.377 148 H HN 0.251 nan 8.280 nan 0.000 0.504 149 A N 0.346 123.177 122.820 0.018 0.000 2.015 149 A HA -0.115 4.206 4.320 0.001 0.000 0.219 149 A C 2.282 179.833 177.584 -0.055 0.000 1.163 149 A CA 1.528 53.553 52.037 -0.019 0.000 0.646 149 A CB -0.490 18.521 19.000 0.019 0.000 0.806 149 A HN 0.536 nan 8.150 nan 0.000 0.448 150 M N -1.377 118.191 119.600 -0.054 0.000 2.419 150 M HA 0.127 4.608 4.480 0.001 0.000 0.264 150 M C 1.037 177.298 176.300 -0.065 0.000 1.082 150 M CA 0.861 56.130 55.300 -0.053 0.000 1.119 150 M CB -0.451 32.121 32.600 -0.046 0.000 1.398 150 M HN 0.262 nan 8.290 nan 0.000 0.453 151 M N 0.561 120.100 119.600 -0.101 0.000 3.057 151 M HA 0.143 4.624 4.480 0.001 0.000 0.246 151 M C 1.021 177.251 176.300 -0.117 0.000 1.289 151 M CA -0.128 55.109 55.300 -0.105 0.000 1.161 151 M CB 0.089 32.614 32.600 -0.124 0.000 1.302 151 M HN 0.264 nan 8.290 nan 0.000 0.483 152 M N -0.414 119.133 119.600 -0.088 0.000 2.349 152 M HA 0.017 4.498 4.480 0.001 0.000 0.266 152 M C 1.972 178.245 176.300 -0.046 0.000 1.076 152 M CA 1.118 56.375 55.300 -0.072 0.000 1.126 152 M CB -0.416 32.154 32.600 -0.051 0.000 1.392 152 M HN 0.478 nan 8.290 nan 0.000 0.440 153 A N -0.321 122.477 122.820 -0.036 0.000 2.252 153 A HA 0.502 4.822 4.320 0.001 0.000 0.213 153 A C 1.078 178.651 177.584 -0.019 0.000 1.188 153 A CA 0.184 52.208 52.037 -0.023 0.000 0.863 153 A CB -0.209 18.781 19.000 -0.017 0.000 0.893 153 A HN 0.318 nan 8.150 nan 0.000 0.495 154 A N 2.135 124.939 122.820 -0.026 0.000 2.409 154 A HA 0.548 4.869 4.320 0.001 0.000 0.267 154 A C -1.971 175.605 177.584 -0.013 0.000 1.127 154 A CA -1.148 50.878 52.037 -0.018 0.000 0.795 154 A CB -0.333 18.655 19.000 -0.021 0.000 1.061 154 A HN 0.317 nan 8.150 nan 0.000 0.502 155 P HA 0.321 nan 4.420 nan 0.000 0.270 155 P C 0.021 177.331 177.300 0.018 0.000 1.223 155 P CA -0.075 63.030 63.100 0.008 0.000 0.785 155 P CB 0.606 32.312 31.700 0.011 0.000 0.923 156 A N 3.110 125.948 122.820 0.030 0.000 2.445 156 A HA 0.223 4.544 4.320 0.001 0.000 0.242 156 A C 0.800 178.414 177.584 0.050 0.000 1.075 156 A CA -0.409 51.658 52.037 0.051 0.000 0.777 156 A CB -0.004 19.034 19.000 0.063 0.000 1.013 156 A HN 0.432 nan 8.150 nan 0.000 0.493 157 R N 1.487 122.025 120.500 0.064 0.000 2.679 157 R HA 0.213 4.553 4.340 0.001 0.000 0.269 157 R C 0.279 176.612 176.300 0.055 0.000 1.076 157 R CA -0.269 55.866 56.100 0.057 0.000 1.160 157 R CB 0.183 30.524 30.300 0.067 0.000 1.054 157 R HN 0.770 nan 8.270 nan 0.000 0.507 158 R N 0.865 121.391 120.500 0.044 0.000 2.801 158 R HA -0.010 4.330 4.340 0.001 0.000 0.273 158 R C 1.074 177.401 176.300 0.044 0.000 1.080 158 R CA -0.217 55.906 56.100 0.038 0.000 1.197 158 R CB 0.360 30.677 30.300 0.030 0.000 1.109 158 R HN 0.326 nan 8.270 nan 0.000 0.535 159 K N 0.045 120.467 120.400 0.036 0.000 2.519 159 K HA -0.086 4.235 4.320 0.001 0.000 0.196 159 K C 1.115 177.738 176.600 0.039 0.000 1.041 159 K CA 1.561 57.870 56.287 0.037 0.000 0.954 159 K CB 0.169 32.684 32.500 0.024 0.000 0.774 159 K HN 0.751 nan 8.250 nan 0.000 0.480 160 T N -5.084 109.493 114.554 0.038 0.000 3.326 160 T HA 0.480 4.830 4.350 0.001 0.000 0.302 160 T C 0.341 175.060 174.700 0.030 0.000 0.908 160 T CA -0.228 61.889 62.100 0.029 0.000 0.933 160 T CB 0.188 69.070 68.868 0.022 0.000 1.194 160 T HN 0.003 nan 8.240 nan 0.000 0.585 161 A N 1.916 124.759 122.820 0.038 0.000 2.240 161 A HA 0.839 5.160 4.320 0.001 0.000 0.292 161 A C 0.227 177.831 177.584 0.035 0.000 1.121 161 A CA -0.930 51.128 52.037 0.035 0.000 0.851 161 A CB 0.474 19.497 19.000 0.039 0.000 1.167 161 A HN 0.492 nan 8.150 nan 0.000 0.503 162 R N -0.316 120.202 120.500 0.030 0.000 2.784 162 R HA 0.246 4.587 4.340 0.001 0.000 0.266 162 R C -0.388 175.934 176.300 0.035 0.000 1.044 162 R CA 0.529 56.646 56.100 0.029 0.000 1.151 162 R CB 0.035 30.349 30.300 0.024 0.000 1.037 162 R HN 0.699 nan 8.270 nan 0.000 0.478 163 D N 0.664 121.084 120.400 0.034 0.000 2.289 163 D HA -0.107 4.534 4.640 0.001 0.000 0.207 163 D C 1.073 177.393 176.300 0.033 0.000 0.966 163 D CA 0.925 54.948 54.000 0.038 0.000 0.868 163 D CB 0.001 40.822 40.800 0.036 0.000 0.943 163 D HN 0.695 nan 8.370 nan 0.000 0.514 164 E N 0.998 121.217 120.200 0.032 0.000 2.147 164 E HA -0.207 4.144 4.350 0.001 0.000 0.199 164 E C 1.705 178.325 176.600 0.033 0.000 1.005 164 E CA 0.935 57.355 56.400 0.033 0.000 0.810 164 E CB -0.404 29.314 29.700 0.029 0.000 0.736 164 E HN 0.315 nan 8.360 nan 0.000 0.460 165 L N 0.013 121.256 121.223 0.034 0.000 2.354 165 L HA 0.110 4.450 4.340 0.001 0.000 0.212 165 L C 1.088 177.982 176.870 0.039 0.000 1.091 165 L CA -0.162 54.699 54.840 0.036 0.000 0.828 165 L CB -0.009 42.072 42.059 0.035 0.000 0.973 165 L HN -0.011 nan 8.230 nan 0.000 0.461 166 R N 1.386 121.914 120.500 0.045 0.000 2.570 166 R HA -0.026 4.314 4.340 0.001 0.000 0.277 166 R C 0.829 177.144 176.300 0.025 0.000 1.039 166 R CA 0.284 56.422 56.100 0.064 0.000 1.065 166 R CB 0.409 30.760 30.300 0.084 0.000 0.964 166 R HN 0.358 nan 8.270 nan 0.000 0.428 167 Q N 1.010 120.827 119.800 0.029 0.000 2.398 167 Q HA 0.098 4.439 4.340 0.001 0.000 0.204 167 Q C -0.387 175.302 176.000 -0.519 0.000 0.932 167 Q CA 0.850 56.557 55.803 -0.161 0.000 0.916 167 Q CB 0.335 29.038 28.738 -0.059 0.000 1.024 167 Q HN 0.354 nan 8.270 nan 0.000 0.504 168 F N 0.453 120.358 119.950 -0.075 0.000 2.518 168 F HA 0.384 4.912 4.527 0.002 0.000 0.323 168 F C -0.431 175.232 175.800 -0.228 0.000 1.129 168 F CA -1.087 56.788 58.000 -0.210 0.000 0.920 168 F CB 1.549 40.403 39.000 -0.244 0.000 1.160 168 F HN -0.163 nan 8.300 nan 0.000 0.440 169 I N 4.109 124.580 120.570 -0.164 0.000 2.362 169 I HA 0.246 4.417 4.170 0.001 0.000 0.289 169 I C -0.862 175.102 176.117 -0.256 0.000 0.994 169 I CA -1.223 59.996 61.300 -0.135 0.000 1.158 169 I CB 1.004 38.948 38.000 -0.093 0.000 1.315 169 I HN 0.503 nan 8.210 nan 0.000 0.451 170 Y N 5.296 125.591 120.300 -0.009 0.000 2.326 170 Y HA 0.472 5.023 4.550 0.002 0.000 0.337 170 Y C 0.324 176.180 175.900 -0.072 0.000 1.023 170 Y CA -0.678 57.399 58.100 -0.038 0.000 1.143 170 Y CB 1.610 40.054 38.460 -0.027 0.000 1.183 170 Y HN 0.224 nan 8.280 nan 0.000 0.485 171 V N 2.368 122.294 119.914 0.020 0.000 2.459 171 V HA 0.432 4.553 4.120 0.001 0.000 0.295 171 V C -0.291 175.739 176.094 -0.106 0.000 1.029 171 V CA -0.916 61.328 62.300 -0.092 0.000 0.874 171 V CB 1.618 33.321 31.823 -0.200 0.000 0.985 171 V HN 0.789 nan 8.190 nan 0.000 0.438 172 T N 5.596 120.081 114.554 -0.115 0.000 3.154 172 T HA 0.416 4.767 4.350 0.001 0.000 0.381 172 T C -2.336 172.284 174.700 -0.134 0.000 1.368 172 T CA -0.853 61.179 62.100 -0.113 0.000 1.155 172 T CB 0.746 69.583 68.868 -0.053 0.000 1.120 172 T HN 0.594 nan 8.240 nan 0.000 0.570 173 P HA 0.616 nan 4.420 nan 0.000 0.282 173 P C -0.469 176.763 177.300 -0.112 0.000 1.249 173 P CA -0.569 62.421 63.100 -0.183 0.000 0.806 173 P CB 0.934 32.312 31.700 -0.537 0.000 0.984 174 A N 2.356 125.185 122.820 0.016 0.000 2.246 174 A HA 0.507 4.828 4.320 0.001 0.000 0.291 174 A C 0.333 177.945 177.584 0.047 0.000 1.103 174 A CA -0.655 51.391 52.037 0.014 0.000 0.844 174 A CB 0.046 19.057 19.000 0.019 0.000 1.136 174 A HN 0.493 nan 8.150 nan 0.000 0.500 175 V N -1.246 118.699 119.914 0.052 0.000 2.673 175 V HA 0.475 4.596 4.120 0.001 0.000 0.303 175 V C 1.274 177.414 176.094 0.077 0.000 1.046 175 V CA 0.295 62.644 62.300 0.080 0.000 1.126 175 V CB -0.281 31.576 31.823 0.057 0.000 0.934 175 V HN 2.461 nan 8.190 nan 0.000 0.487 176 G N 2.402 111.262 108.800 0.099 0.000 2.179 176 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 176 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 176 G C -0.124 174.824 174.900 0.080 0.000 0.977 176 G CA 0.261 45.402 45.100 0.068 0.000 0.641 176 G HN 0.885 nan 8.290 nan 0.000 0.533 177 D N -0.415 120.072 120.400 0.145 0.000 2.339 177 D HA 0.528 5.169 4.640 0.001 0.000 0.245 177 D C 0.204 176.646 176.300 0.236 0.000 1.115 177 D CA -0.015 54.086 54.000 0.169 0.000 0.917 177 D CB 2.029 42.988 40.800 0.265 0.000 1.192 177 D HN 0.296 nan 8.370 nan 0.000 0.428 178 V N 2.881 122.890 119.914 0.157 0.000 2.540 178 V HA 0.450 4.571 4.120 0.001 0.000 0.302 178 V C -0.963 175.294 176.094 0.272 0.000 1.035 178 V CA -0.631 61.753 62.300 0.139 0.000 0.873 178 V CB 1.411 33.167 31.823 -0.112 0.000 0.992 178 V HN 0.362 nan 8.190 nan 0.000 0.428 179 L N 7.153 128.536 121.223 0.266 0.000 2.313 179 L HA 0.627 4.968 4.340 0.001 0.000 0.283 179 L C -0.770 176.104 176.870 0.007 0.000 1.013 179 L CA -0.338 54.668 54.840 0.276 0.000 0.816 179 L CB 1.700 44.018 42.059 0.432 0.000 1.236 179 L HN 0.472 nan 8.230 nan 0.000 0.419 180 L N 2.587 123.773 121.223 -0.062 0.000 2.341 180 L HA 0.666 5.007 4.340 0.001 0.000 0.267 180 L C -1.201 175.550 176.870 -0.198 0.000 1.009 180 L CA -0.634 53.929 54.840 -0.461 0.000 0.819 180 L CB 2.000 43.644 42.059 -0.691 0.000 1.323 180 L HN 0.641 nan 8.230 nan 0.000 0.425 181 W N 0.103 121.315 121.300 -0.146 0.000 3.025 181 W HA 0.556 5.216 4.660 0.001 0.000 0.343 181 W C -1.320 175.199 176.519 0.002 0.000 1.246 181 W CA -0.874 56.443 57.345 -0.046 0.000 1.178 181 W CB 0.465 29.793 29.460 -0.220 0.000 1.463 181 W HN 0.296 nan 8.180 nan 0.000 0.578 182 E N 0.819 121.065 120.200 0.077 0.000 2.338 182 E HA 0.161 4.512 4.350 0.001 0.000 0.272 182 E C 0.577 176.986 176.600 -0.318 0.000 1.029 182 E CA -0.122 56.156 56.400 -0.202 0.000 0.872 182 E CB 1.502 30.955 29.700 -0.411 0.000 1.015 182 E HN 0.468 nan 8.360 nan 0.000 0.417 183 S N 2.527 118.153 115.700 -0.123 0.000 2.442 183 S HA -0.115 4.356 4.470 0.001 0.000 0.236 183 S C 1.272 175.970 174.600 0.163 0.000 1.007 183 S CA 0.757 59.015 58.200 0.096 0.000 0.965 183 S CB -0.151 63.148 63.200 0.167 0.000 0.773 183 S HN 0.713 nan 8.310 nan 0.000 0.504 184 W N 0.676 122.107 121.300 0.217 0.000 2.699 184 W HA 0.304 4.966 4.660 0.002 0.000 0.249 184 W C 0.160 176.763 176.519 0.140 0.000 1.280 184 W CA -0.629 56.806 57.345 0.150 0.000 1.345 184 W CB -0.664 28.856 29.460 0.100 0.000 1.128 184 W HN 0.134 nan 8.180 nan 0.000 0.642 185 L N 3.290 124.441 121.223 -0.119 0.000 2.462 185 L HA 0.121 4.462 4.340 0.001 0.000 0.272 185 L C 0.792 177.687 176.870 0.041 0.000 1.166 185 L CA -0.571 54.205 54.840 -0.107 0.000 0.880 185 L CB 0.251 42.071 42.059 -0.399 0.000 1.142 185 L HN 0.021 nan 8.230 nan 0.000 0.473 186 R N 5.734 126.264 120.500 0.050 0.000 2.316 186 R HA 0.266 4.607 4.340 0.001 0.000 0.314 186 R C -0.890 175.348 176.300 -0.103 0.000 1.069 186 R CA -0.123 55.963 56.100 -0.023 0.000 0.959 186 R CB 0.099 30.389 30.300 -0.017 0.000 0.987 186 R HN 0.861 nan 8.270 nan 0.000 0.446 187 H N 1.476 120.347 119.070 -0.332 0.000 2.961 187 H HA 0.476 5.033 4.556 0.001 0.000 0.371 187 H C -1.529 173.629 175.328 -0.284 0.000 1.190 187 H CA -1.047 54.763 56.048 -0.397 0.000 1.138 187 H CB 1.796 31.156 29.762 -0.669 0.000 1.816 187 H HN 0.694 nan 8.280 nan 0.000 0.551 188 E N 1.408 121.495 120.200 -0.188 0.000 2.314 188 E HA 0.443 4.794 4.350 0.001 0.000 0.272 188 E C -1.391 175.221 176.600 0.020 0.000 0.884 188 E CA -1.026 55.329 56.400 -0.075 0.000 0.753 188 E CB 3.005 32.685 29.700 -0.033 0.000 1.213 188 E HN 0.414 nan 8.360 nan 0.000 0.432 189 V N 5.007 124.988 119.914 0.112 0.000 2.333 189 V HA 0.345 4.466 4.120 0.001 0.000 0.274 189 V C -2.203 173.966 176.094 0.126 0.000 1.028 189 V CA -1.715 60.663 62.300 0.129 0.000 0.851 189 V CB 0.789 32.698 31.823 0.143 0.000 1.000 189 V HN 0.625 nan 8.190 nan 0.000 0.456 190 P HA 0.200 nan 4.420 nan 0.000 0.274 190 P C -0.052 177.296 177.300 0.080 0.000 1.256 190 P CA -0.710 62.445 63.100 0.092 0.000 0.795 190 P CB 0.561 32.330 31.700 0.114 0.000 1.038 191 M N 1.816 121.449 119.600 0.054 0.000 2.238 191 M HA 0.029 4.509 4.480 0.001 0.000 0.350 191 M C 0.364 176.690 176.300 0.043 0.000 1.321 191 M CA 0.022 55.347 55.300 0.042 0.000 1.097 191 M CB -0.195 32.417 32.600 0.020 0.000 1.713 191 M HN 0.219 nan 8.290 nan 0.000 0.455 192 N N 4.824 123.555 118.700 0.052 0.000 2.416 192 N HA 0.025 4.766 4.740 0.001 0.000 0.271 192 N C 0.358 175.889 175.510 0.035 0.000 1.245 192 N CA 0.158 53.239 53.050 0.052 0.000 0.940 192 N CB 0.565 39.095 38.487 0.071 0.000 1.175 192 N HN 0.644 nan 8.380 nan 0.000 0.483 193 M N 0.442 120.056 119.600 0.024 0.000 2.514 193 M HA 0.021 4.502 4.480 0.001 0.000 0.258 193 M C 0.662 176.972 176.300 0.016 0.000 1.119 193 M CA 0.295 55.602 55.300 0.013 0.000 1.111 193 M CB -1.206 31.393 32.600 -0.000 0.000 1.390 193 M HN 0.541 nan 8.290 nan 0.000 0.475 194 S N -0.130 115.585 115.700 0.024 0.000 2.646 194 S HA 0.268 4.739 4.470 0.001 0.000 0.276 194 S C 0.871 175.492 174.600 0.036 0.000 1.222 194 S CA -0.632 57.584 58.200 0.027 0.000 1.014 194 S CB 1.725 64.942 63.200 0.030 0.000 0.991 194 S HN 0.305 nan 8.310 nan 0.000 0.533 195 E N 0.654 120.874 120.200 0.033 0.000 2.107 195 E HA -0.048 4.302 4.350 0.001 0.000 0.191 195 E C -0.098 176.533 176.600 0.051 0.000 0.982 195 E CA 0.690 57.112 56.400 0.037 0.000 0.809 195 E CB -0.051 29.666 29.700 0.029 0.000 0.756 195 E HN 0.657 nan 8.360 nan 0.000 0.459 196 D N 1.306 121.740 120.400 0.056 0.000 2.358 196 D HA 0.063 4.703 4.640 0.001 0.000 0.244 196 D C -0.240 176.119 176.300 0.099 0.000 1.163 196 D CA 0.003 54.049 54.000 0.076 0.000 0.945 196 D CB 0.648 41.492 40.800 0.073 0.000 1.152 196 D HN -0.122 nan 8.370 nan 0.000 0.451 197 D N 0.278 120.758 120.400 0.135 0.000 2.339 197 D HA 0.115 4.756 4.640 0.001 0.000 0.245 197 D C 0.315 176.698 176.300 0.138 0.000 1.115 197 D CA 0.043 54.138 54.000 0.158 0.000 0.917 197 D CB 0.725 41.664 40.800 0.231 0.000 1.192 197 D HN 0.162 nan 8.370 nan 0.000 0.428 198 R N 2.130 122.713 120.500 0.140 0.000 2.239 198 R HA 0.420 4.761 4.340 0.001 0.000 0.332 198 R C -0.907 175.479 176.300 0.143 0.000 0.988 198 R CA -0.482 55.702 56.100 0.140 0.000 0.859 198 R CB -0.014 30.374 30.300 0.147 0.000 1.148 198 R HN 0.372 nan 8.270 nan 0.000 0.482 199 I N 4.059 124.696 120.570 0.111 0.000 2.339 199 I HA 0.302 4.473 4.170 0.001 0.000 0.290 199 I C -0.227 175.943 176.117 0.089 0.000 0.994 199 I CA -0.416 60.924 61.300 0.067 0.000 1.191 199 I CB 1.838 39.807 38.000 -0.051 0.000 1.343 199 I HN 0.687 nan 8.210 nan 0.000 0.458 200 S N 4.759 120.498 115.700 0.066 0.000 2.588 200 S HA 0.779 5.249 4.470 0.001 0.000 0.275 200 S C -0.991 173.578 174.600 -0.051 0.000 1.130 200 S CA -0.803 57.374 58.200 -0.037 0.000 0.855 200 S CB 2.248 65.392 63.200 -0.092 0.000 1.116 200 S HN 0.235 nan 8.310 nan 0.000 0.472 201 V N 2.114 121.951 119.914 -0.128 0.000 2.376 201 V HA 0.578 4.699 4.120 0.001 0.000 0.287 201 V C -0.188 175.755 176.094 -0.252 0.000 1.015 201 V CA -0.385 61.859 62.300 -0.093 0.000 0.834 201 V CB 1.167 33.039 31.823 0.082 0.000 1.001 201 V HN 0.987 nan 8.190 nan 0.000 0.428 202 S N 4.867 120.189 115.700 -0.630 0.000 2.690 202 S HA 0.951 5.422 4.470 0.001 0.000 0.291 202 S C -0.683 173.101 174.600 -1.359 0.000 1.138 202 S CA -0.436 57.117 58.200 -1.080 0.000 1.013 202 S CB 1.442 64.034 63.200 -1.013 0.000 1.053 202 S HN 0.671 nan 8.310 nan 0.000 0.539 203 F N -0.833 118.461 119.950 -1.094 0.000 2.703 203 F HA 0.636 5.164 4.527 0.001 0.000 0.308 203 F C -1.245 174.354 175.800 -0.335 0.000 1.126 203 F CA -1.164 56.439 58.000 -0.663 0.000 0.959 203 F CB 0.885 39.700 39.000 -0.308 0.000 1.297 203 F HN 0.252 nan 8.300 nan 0.000 0.441 204 N N 0.658 119.434 118.700 0.126 0.000 2.269 204 N HA 0.458 5.199 4.740 0.001 0.000 0.304 204 N C -2.083 173.524 175.510 0.163 0.000 1.072 204 N CA -0.755 52.383 53.050 0.145 0.000 0.802 204 N CB 1.801 40.405 38.487 0.194 0.000 1.348 204 N HN 0.666 nan 8.380 nan 0.000 0.484 205 Y N 0.624 120.966 120.300 0.071 0.000 2.341 205 Y HA 0.393 4.944 4.550 0.001 0.000 0.338 205 Y C 0.746 176.693 175.900 0.079 0.000 0.965 205 Y CA -0.819 57.323 58.100 0.071 0.000 1.108 205 Y CB 1.321 39.807 38.460 0.045 0.000 1.180 205 Y HN 0.423 nan 8.280 nan 0.000 0.458 206 R N 0.677 121.283 120.500 0.176 0.000 2.810 206 R HA 0.495 4.836 4.340 0.001 0.000 0.245 206 R C -0.327 176.128 176.300 0.258 0.000 1.168 206 R CA -0.598 55.617 56.100 0.191 0.000 1.096 206 R CB 1.015 31.401 30.300 0.143 0.000 1.259 206 R HN 0.674 nan 8.270 nan 0.000 0.518 207 W N 0.305 121.614 121.300 0.015 0.000 3.705 207 W HA 0.470 5.131 4.660 0.001 0.000 0.224 207 W C 0.139 176.654 176.519 -0.007 0.000 0.882 207 W CA 0.951 58.290 57.345 -0.010 0.000 2.321 207 W CB -0.371 29.054 29.460 -0.059 0.000 1.107 207 W HN 0.787 nan 8.180 nan 0.000 0.692 208 A N 0.000 122.732 122.820 -0.147 0.000 2.254 208 A HA 0.000 4.321 4.320 0.001 0.000 0.244 208 A CA 0.000 51.811 52.037 -0.377 0.000 0.836 208 A CB 0.000 18.816 19.000 -0.306 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486