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 3mxs_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 0.000 174.691 174.600 0.152 0.000 1.055 26 S CA 0.000 58.246 58.200 0.077 0.000 1.107 26 S CB 0.000 63.242 63.200 0.070 0.000 0.593 27 P HA 0.227 nan 4.420 nan 0.000 0.271 27 P C -0.617 176.567 177.300 -0.194 0.000 1.244 27 P CA -0.499 62.582 63.100 -0.032 0.000 0.793 27 P CB 0.317 31.976 31.700 -0.069 0.000 0.984 28 Q N 1.214 120.770 119.800 -0.406 0.000 2.428 28 Q HA -0.009 4.332 4.340 0.001 0.000 0.276 28 Q C -1.535 174.283 176.000 -0.303 0.000 1.059 28 Q CA -0.881 54.556 55.803 -0.610 0.000 0.923 28 Q CB -0.687 27.820 28.738 -0.384 0.000 1.283 28 Q HN 0.302 nan 8.270 nan 0.000 0.447 29 P HA -0.228 nan 4.420 nan 0.000 0.216 29 P C 1.444 178.652 177.300 -0.154 0.000 1.167 29 P CA 1.066 64.095 63.100 -0.119 0.000 0.914 29 P CB 0.075 31.736 31.700 -0.066 0.000 0.793 30 L N -0.128 121.002 121.223 -0.156 0.000 2.046 30 L HA -0.179 4.162 4.340 0.001 0.000 0.208 30 L C 2.100 178.807 176.870 -0.272 0.000 1.077 30 L CA 1.888 56.608 54.840 -0.200 0.000 0.747 30 L CB -1.318 40.675 42.059 -0.111 0.000 0.896 30 L HN -0.018 nan 8.230 nan 0.000 0.432 31 E N -1.254 118.824 120.200 -0.204 0.000 2.077 31 E HA -0.302 4.048 4.350 0.001 0.000 0.193 31 E C 2.092 178.577 176.600 -0.191 0.000 0.989 31 E CA 1.248 57.538 56.400 -0.184 0.000 0.800 31 E CB -0.166 29.450 29.700 -0.140 0.000 0.746 31 E HN 0.465 nan 8.360 nan 0.000 0.452 32 Q N 1.183 120.878 119.800 -0.175 0.000 2.079 32 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 32 Q C 1.912 177.795 176.000 -0.195 0.000 0.974 32 Q CA 1.299 57.015 55.803 -0.146 0.000 0.840 32 Q CB -0.190 28.486 28.738 -0.102 0.000 0.898 32 Q HN 0.317 nan 8.270 nan 0.000 0.430 33 I N 0.194 120.598 120.570 -0.277 0.000 2.208 33 I HA -0.324 3.846 4.170 0.001 0.000 0.245 33 I C 2.146 177.974 176.117 -0.481 0.000 1.097 33 I CA 1.506 62.572 61.300 -0.391 0.000 1.363 33 I CB -0.239 37.431 38.000 -0.550 0.000 1.051 33 I HN 0.188 nan 8.210 nan 0.000 0.413 34 K N 0.230 120.301 120.400 -0.548 0.000 2.026 34 K HA -0.202 4.119 4.320 0.001 0.000 0.208 34 K C 2.084 178.565 176.600 -0.199 0.000 1.048 34 K CA 1.255 57.285 56.287 -0.427 0.000 0.929 34 K CB -0.351 31.929 32.500 -0.367 0.000 0.713 34 K HN 0.107 nan 8.250 nan 0.000 0.439 35 L N 1.324 122.449 121.223 -0.163 0.000 2.042 35 L HA -0.207 4.133 4.340 0.001 0.000 0.210 35 L C 2.034 178.860 176.870 -0.072 0.000 1.076 35 L CA 1.775 56.558 54.840 -0.095 0.000 0.749 35 L CB -0.541 41.468 42.059 -0.084 0.000 0.893 35 L HN 0.032 nan 8.230 nan 0.000 0.432 36 S N -0.623 115.022 115.700 -0.091 0.000 2.370 36 S HA -0.199 4.271 4.470 0.001 0.000 0.226 36 S C 1.791 176.380 174.600 -0.018 0.000 1.033 36 S CA 1.469 59.637 58.200 -0.054 0.000 1.011 36 S CB -0.322 62.839 63.200 -0.064 0.000 0.852 36 S HN 0.542 nan 8.310 nan 0.000 0.457 37 E N 1.105 121.294 120.200 -0.019 0.000 2.058 37 E HA -0.142 4.209 4.350 0.001 0.000 0.194 37 E C 2.496 179.122 176.600 0.044 0.000 0.997 37 E CA 1.573 58.006 56.400 0.055 0.000 0.801 37 E CB -0.258 29.511 29.700 0.115 0.000 0.746 37 E HN 0.653 nan 8.360 nan 0.000 0.450 38 S N 0.803 116.513 115.700 0.016 0.000 2.383 38 S HA -0.188 4.282 4.470 0.001 0.000 0.227 38 S C 1.953 176.562 174.600 0.014 0.000 1.026 38 S CA 0.897 59.108 58.200 0.018 0.000 0.981 38 S CB -0.237 62.966 63.200 0.005 0.000 0.818 38 S HN 0.222 nan 8.310 nan 0.000 0.472 39 Q N 0.654 120.457 119.800 0.004 0.000 2.123 39 Q HA 0.213 4.554 4.340 0.001 0.000 0.199 39 Q C 2.151 178.160 176.000 0.014 0.000 0.966 39 Q CA 1.038 56.844 55.803 0.005 0.000 0.845 39 Q CB -0.326 28.409 28.738 -0.005 0.000 0.907 39 Q HN 0.531 nan 8.270 nan 0.000 0.439 40 L N 0.003 121.240 121.223 0.023 0.000 2.313 40 L HA 0.002 4.343 4.340 0.001 0.000 0.214 40 L C 0.444 177.339 176.870 0.041 0.000 1.119 40 L CA -0.045 54.816 54.840 0.034 0.000 0.809 40 L CB 0.043 42.130 42.059 0.046 0.000 0.933 40 L HN 0.013 nan 8.230 nan 0.000 0.449 41 S N 0.482 116.207 115.700 0.043 0.000 3.524 41 S HA -0.103 4.367 4.470 0.001 0.000 0.377 41 S C 0.264 174.900 174.600 0.060 0.000 0.949 41 S CA 0.444 58.672 58.200 0.047 0.000 1.264 41 S CB -1.442 61.779 63.200 0.035 0.000 0.918 41 S HN 0.704 nan 8.310 nan 0.000 0.517 42 G N 0.118 108.967 108.800 0.082 0.000 2.684 42 G HA2 0.623 4.584 3.960 0.001 0.000 0.290 42 G HA3 0.623 4.584 3.960 0.001 0.000 0.290 42 G C -1.125 173.869 174.900 0.157 0.000 1.425 42 G CA -1.116 44.047 45.100 0.106 0.000 0.822 42 G HN 0.306 nan 8.290 nan 0.000 0.482 43 R N -0.313 120.305 120.500 0.198 0.000 2.297 43 R HA 0.544 4.885 4.340 0.001 0.000 0.308 43 R C -0.638 175.925 176.300 0.438 0.000 1.029 43 R CA -0.428 55.857 56.100 0.308 0.000 0.929 43 R CB 1.767 32.208 30.300 0.236 0.000 1.046 43 R HN 0.247 nan 8.270 nan 0.000 0.461 44 V N 1.832 122.025 119.914 0.465 0.000 2.513 44 V HA 0.578 4.698 4.120 0.001 0.000 0.299 44 V C 0.441 176.773 176.094 0.396 0.000 1.035 44 V CA -0.706 61.806 62.300 0.352 0.000 0.889 44 V CB 1.955 33.920 31.823 0.238 0.000 0.988 44 V HN 0.947 nan 8.190 nan 0.000 0.440 45 G N 4.334 113.032 108.800 -0.170 0.000 2.590 45 G HA2 0.703 4.664 3.960 0.001 0.000 0.310 45 G HA3 0.703 4.664 3.960 0.001 0.000 0.310 45 G C -1.073 173.746 174.900 -0.134 0.000 1.347 45 G CA -0.453 44.479 45.100 -0.281 0.000 0.963 45 G HN 0.490 nan 8.290 nan 0.000 0.494 46 M N 3.238 122.877 119.600 0.064 0.000 2.371 46 M HA 0.639 5.120 4.480 0.001 0.000 0.287 46 M C -2.254 174.085 176.300 0.065 0.000 1.149 46 M CA -0.801 54.524 55.300 0.042 0.000 0.929 46 M CB 2.251 34.897 32.600 0.077 0.000 1.683 46 M HN 0.554 nan 8.290 nan 0.000 0.470 47 I N 2.542 123.128 120.570 0.026 0.000 2.769 47 I HA 0.469 4.639 4.170 0.001 0.000 0.298 47 I C -1.356 174.768 176.117 0.012 0.000 1.128 47 I CA -0.279 61.040 61.300 0.031 0.000 1.031 47 I CB 2.314 40.336 38.000 0.035 0.000 1.235 47 I HN 0.838 nan 8.210 nan 0.000 0.423 48 E N 8.229 128.430 120.200 0.001 0.000 2.191 48 E HA 0.451 4.802 4.350 0.001 0.000 0.263 48 E C -1.758 174.821 176.600 -0.035 0.000 0.881 48 E CA -0.767 55.620 56.400 -0.021 0.000 0.757 48 E CB 1.743 31.410 29.700 -0.055 0.000 1.147 48 E HN 0.649 nan 8.360 nan 0.000 0.414 49 M N 4.658 124.244 119.600 -0.023 0.000 2.327 49 M HA 0.265 4.746 4.480 0.001 0.000 0.298 49 M C -1.209 175.076 176.300 -0.025 0.000 1.065 49 M CA -0.747 54.540 55.300 -0.022 0.000 0.916 49 M CB 1.894 34.493 32.600 -0.000 0.000 1.630 49 M HN 0.491 nan 8.290 nan 0.000 0.442 50 D N 3.718 124.095 120.400 -0.038 0.000 2.450 50 D HA -0.004 4.636 4.640 0.001 0.000 0.247 50 D C 0.685 176.978 176.300 -0.012 0.000 1.162 50 D CA 0.051 54.033 54.000 -0.030 0.000 0.879 50 D CB 1.145 41.922 40.800 -0.039 0.000 1.163 50 D HN 0.743 nan 8.370 nan 0.000 0.472 51 L N 5.795 127.015 121.223 -0.004 0.000 2.056 51 L HA -0.074 4.267 4.340 0.001 0.000 0.207 51 L C 2.177 179.040 176.870 -0.012 0.000 1.078 51 L CA 2.170 57.006 54.840 -0.006 0.000 0.749 51 L CB -0.645 41.404 42.059 -0.017 0.000 0.901 51 L HN 0.563 nan 8.230 nan 0.000 0.433 52 A N -1.088 121.722 122.820 -0.017 0.000 1.898 52 A HA -0.161 4.160 4.320 0.001 0.000 0.216 52 A C 2.398 179.974 177.584 -0.013 0.000 1.181 52 A CA 2.020 54.047 52.037 -0.017 0.000 0.620 52 A CB -0.829 18.160 19.000 -0.019 0.000 0.819 52 A HN 0.626 nan 8.150 nan 0.000 0.442 53 S N -3.243 112.448 115.700 -0.014 0.000 2.505 53 S HA 0.414 4.884 4.470 0.001 0.000 0.216 53 S C 1.461 176.054 174.600 -0.012 0.000 1.018 53 S CA 1.160 59.352 58.200 -0.013 0.000 0.911 53 S CB 0.222 63.413 63.200 -0.016 0.000 0.818 53 S HN 1.936 nan 8.310 nan 0.000 0.497 54 G N 1.969 110.762 108.800 -0.011 0.000 2.179 54 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 54 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 54 G C 0.117 175.010 174.900 -0.012 0.000 0.977 54 G CA 0.157 45.252 45.100 -0.008 0.000 0.641 54 G HN 0.797 nan 8.290 nan 0.000 0.533 55 R N 1.168 121.657 120.500 -0.019 0.000 2.538 55 R HA 0.316 4.656 4.340 0.001 0.000 0.282 55 R C -0.254 176.030 176.300 -0.028 0.000 1.009 55 R CA 0.848 56.934 56.100 -0.024 0.000 1.063 55 R CB 0.067 30.348 30.300 -0.032 0.000 0.945 55 R HN 0.118 nan 8.270 nan 0.000 0.414 56 T N 6.338 120.879 114.554 -0.022 0.000 2.780 56 T HA 0.199 4.549 4.350 0.001 0.000 0.294 56 T C 1.119 175.800 174.700 -0.032 0.000 0.949 56 T CA -0.437 61.651 62.100 -0.020 0.000 1.074 56 T CB 0.985 69.849 68.868 -0.006 0.000 0.910 56 T HN 0.574 nan 8.240 nan 0.000 0.501 57 L N 2.131 123.325 121.223 -0.048 0.000 2.347 57 L HA 0.231 4.572 4.340 0.001 0.000 0.196 57 L C 1.005 177.847 176.870 -0.047 0.000 1.072 57 L CA 0.395 55.194 54.840 -0.068 0.000 0.817 57 L CB 0.155 42.136 42.059 -0.129 0.000 1.029 57 L HN 0.501 nan 8.230 nan 0.000 0.478 58 T N 0.479 115.013 114.554 -0.034 0.000 2.841 58 T HA 0.766 5.116 4.350 0.001 0.000 0.283 58 T C -0.731 173.993 174.700 0.039 0.000 1.000 58 T CA -0.515 61.586 62.100 0.002 0.000 0.977 58 T CB 2.189 71.051 68.868 -0.009 0.000 0.979 58 T HN 0.176 nan 8.240 nan 0.000 0.446 59 A N 2.707 125.577 122.820 0.084 0.000 2.427 59 A HA 0.731 5.051 4.320 0.001 0.000 0.298 59 A C -1.864 175.856 177.584 0.226 0.000 1.036 59 A CA -0.821 51.284 52.037 0.113 0.000 0.701 59 A CB 1.577 20.616 19.000 0.065 0.000 1.250 59 A HN 0.858 nan 8.150 nan 0.000 0.412 60 W N 3.969 125.274 121.300 0.009 0.000 2.884 60 W HA 0.411 5.072 4.660 0.001 0.000 0.336 60 W C -0.257 176.298 176.519 0.061 0.000 1.038 60 W CA -0.541 56.819 57.345 0.025 0.000 1.247 60 W CB 0.980 30.447 29.460 0.012 0.000 1.351 60 W HN 0.990 nan 8.180 nan 0.000 0.446 61 R N 2.554 122.741 120.500 -0.522 0.000 3.516 61 R HA -0.242 4.098 4.340 0.001 0.000 0.271 61 R C 0.997 177.300 176.300 0.005 0.000 1.098 61 R CA 0.901 56.820 56.100 -0.300 0.000 0.732 61 R CB -1.807 28.348 30.300 -0.240 0.000 1.152 61 R HN 0.470 nan 8.270 nan 0.000 0.455 62 A N 0.118 122.936 122.820 -0.002 0.000 2.119 62 A HA -0.102 4.218 4.320 0.001 0.000 0.217 62 A C 1.282 178.907 177.584 0.069 0.000 1.153 62 A CA 1.185 53.257 52.037 0.058 0.000 0.692 62 A CB 0.137 19.163 19.000 0.044 0.000 0.799 62 A HN 0.304 nan 8.150 nan 0.000 0.458 63 D N 0.099 120.518 120.400 0.033 0.000 2.368 63 D HA 0.113 4.754 4.640 0.001 0.000 0.218 63 D C -0.067 176.246 176.300 0.021 0.000 1.112 63 D CA 0.081 54.095 54.000 0.024 0.000 0.834 63 D CB 0.277 41.072 40.800 -0.008 0.000 0.953 63 D HN 0.584 nan 8.370 nan 0.000 0.505 64 E N 0.800 121.038 120.200 0.063 0.000 2.283 64 E HA 0.346 4.696 4.350 0.001 0.000 0.271 64 E C 0.223 176.831 176.600 0.014 0.000 1.031 64 E CA -0.570 55.826 56.400 -0.007 0.000 0.868 64 E CB 1.835 31.496 29.700 -0.065 0.000 1.094 64 E HN -0.138 nan 8.360 nan 0.000 0.401 65 R N 1.538 121.925 120.500 -0.189 0.000 2.390 65 R HA 0.397 4.737 4.340 0.001 0.000 0.291 65 R C -0.820 175.189 176.300 -0.485 0.000 1.070 65 R CA -0.025 55.965 56.100 -0.184 0.000 1.014 65 R CB 0.491 30.695 30.300 -0.161 0.000 1.007 65 R HN 0.330 nan 8.270 nan 0.000 0.466 66 F N 2.148 121.986 119.950 -0.187 0.000 2.578 66 F HA 0.344 4.872 4.527 0.001 0.000 0.311 66 F C -2.075 173.522 175.800 -0.338 0.000 1.094 66 F CA -2.865 54.986 58.000 -0.248 0.000 0.923 66 F CB 1.921 40.719 39.000 -0.337 0.000 1.230 66 F HN 0.307 nan 8.300 nan 0.000 0.450 67 P HA 0.162 nan 4.420 nan 0.000 0.264 67 P C 0.542 177.746 177.300 -0.160 0.000 1.193 67 P CA 0.230 63.279 63.100 -0.084 0.000 0.763 67 P CB 0.565 32.260 31.700 -0.009 0.000 0.810 68 M N 2.090 121.622 119.600 -0.113 0.000 2.200 68 M HA -0.111 4.370 4.480 0.001 0.000 0.265 68 M C 1.053 177.469 176.300 0.192 0.000 1.066 68 M CA 1.423 56.732 55.300 0.015 0.000 1.127 68 M CB -0.482 32.181 32.600 0.105 0.000 1.379 68 M HN 0.434 nan 8.290 nan 0.000 0.420 69 M N -1.444 118.239 119.600 0.137 0.000 7.319 69 M HA -0.373 4.108 4.480 0.001 0.000 0.104 69 M C 1.065 177.538 176.300 0.288 0.000 0.480 69 M CA 1.388 56.790 55.300 0.170 0.000 1.311 69 M CB -1.381 31.306 32.600 0.146 0.000 0.421 69 M HN 0.034 nan 8.290 nan 0.000 0.263 70 S N -0.189 115.639 115.700 0.214 0.000 2.561 70 S HA -0.041 4.429 4.470 0.001 0.000 0.225 70 S C 1.579 176.233 174.600 0.089 0.000 0.977 70 S CA 1.192 59.493 58.200 0.168 0.000 0.926 70 S CB -0.660 62.575 63.200 0.058 0.000 0.769 70 S HN 0.787 nan 8.310 nan 0.000 0.533 71 T N 0.477 115.132 114.554 0.168 0.000 2.929 71 T HA -0.158 4.193 4.350 0.001 0.000 0.271 71 T C 1.578 176.359 174.700 0.134 0.000 1.085 71 T CA 1.013 63.199 62.100 0.143 0.000 1.125 71 T CB -0.860 68.146 68.868 0.230 0.000 0.874 71 T HN 0.573 nan 8.240 nan 0.000 0.494 72 F N 1.979 121.972 119.950 0.071 0.000 2.333 72 F HA 0.183 4.711 4.527 0.001 0.000 0.300 72 F C 1.921 177.735 175.800 0.023 0.000 1.083 72 F CA 0.509 58.536 58.000 0.045 0.000 1.395 72 F CB -0.491 38.517 39.000 0.014 0.000 1.056 72 F HN 0.051 nan 8.300 nan 0.000 0.529 73 K N 0.813 120.721 120.400 -0.821 0.000 2.209 73 K HA -0.078 4.242 4.320 0.001 0.000 0.204 73 K C 1.997 178.385 176.600 -0.353 0.000 1.048 73 K CA 1.303 57.101 56.287 -0.816 0.000 0.940 73 K CB -0.306 31.827 32.500 -0.612 0.000 0.729 73 K HN 0.297 nan 8.250 nan 0.000 0.451 74 V N 0.522 120.339 119.914 -0.162 0.000 2.358 74 V HA -0.204 3.916 4.120 0.001 0.000 0.246 74 V C 2.151 178.259 176.094 0.022 0.000 1.047 74 V CA 1.397 63.681 62.300 -0.027 0.000 1.035 74 V CB -0.253 31.595 31.823 0.041 0.000 0.658 74 V HN 0.068 nan 8.190 nan 0.000 0.452 75 V N -0.031 119.913 119.914 0.050 0.000 2.343 75 V HA -0.240 3.881 4.120 0.001 0.000 0.247 75 V C 2.414 178.549 176.094 0.068 0.000 1.051 75 V CA 1.978 64.357 62.300 0.131 0.000 1.036 75 V CB -0.674 31.268 31.823 0.198 0.000 0.654 75 V HN 0.526 nan 8.190 nan 0.000 0.451 76 L N 0.299 121.517 121.223 -0.009 0.000 1.990 76 L HA -0.232 4.109 4.340 0.001 0.000 0.213 76 L C 2.321 179.116 176.870 -0.124 0.000 1.072 76 L CA 2.428 57.225 54.840 -0.071 0.000 0.755 76 L CB -0.986 40.969 42.059 -0.174 0.000 0.889 76 L HN 0.371 nan 8.230 nan 0.000 0.432 77 c N 0.098 118.631 118.600 -0.111 0.000 2.448 77 c HA 0.073 4.644 4.570 0.001 0.000 0.280 77 c C 2.749 176.871 174.090 0.054 0.000 1.398 77 c CA 0.249 56.550 56.329 -0.047 0.000 1.774 77 c CB -1.934 40.514 42.510 -0.103 0.000 1.888 77 c HN 0.793 nan 8.230 nan 0.000 0.519 78 G N 0.850 109.677 108.800 0.045 0.000 2.440 78 G HA2 -0.108 3.852 3.960 0.001 0.000 0.218 78 G HA3 -0.108 3.852 3.960 0.001 0.000 0.218 78 G C 1.870 176.657 174.900 -0.189 0.000 1.154 78 G CA 1.074 46.212 45.100 0.063 0.000 0.767 78 G HN 0.590 nan 8.290 nan 0.000 0.552 79 A N 0.020 122.494 122.820 -0.577 0.000 1.898 79 A HA 0.118 4.438 4.320 0.001 0.000 0.216 79 A C 2.609 179.915 177.584 -0.463 0.000 1.181 79 A CA 1.739 53.089 52.037 -1.144 0.000 0.620 79 A CB -0.574 17.762 19.000 -1.107 0.000 0.819 79 A HN 0.255 nan 8.150 nan 0.000 0.442 80 V N 0.160 119.935 119.914 -0.231 0.000 2.287 80 V HA -0.275 3.845 4.120 0.001 0.000 0.248 80 V C 2.562 178.639 176.094 -0.028 0.000 1.053 80 V CA 2.052 64.296 62.300 -0.093 0.000 1.027 80 V CB -0.795 31.004 31.823 -0.040 0.000 0.646 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 L N 0.006 121.239 121.223 0.016 0.000 2.083 81 L HA -0.151 4.190 4.340 0.001 0.000 0.209 81 L C 2.703 179.589 176.870 0.027 0.000 1.083 81 L CA 1.432 56.303 54.840 0.051 0.000 0.752 81 L CB -0.768 41.339 42.059 0.082 0.000 0.899 81 L HN 0.362 nan 8.230 nan 0.000 0.433 82 A N 0.205 123.027 122.820 0.004 0.000 1.902 82 A HA -0.215 4.106 4.320 0.001 0.000 0.217 82 A C 2.382 179.987 177.584 0.034 0.000 1.181 82 A CA 1.517 53.587 52.037 0.056 0.000 0.623 82 A CB -0.445 18.641 19.000 0.144 0.000 0.818 82 A HN 0.328 nan 8.150 nan 0.000 0.443 83 R N -0.728 119.767 120.500 -0.008 0.000 2.081 83 R HA -0.082 4.259 4.340 0.001 0.000 0.235 83 R C 2.021 178.333 176.300 0.019 0.000 1.131 83 R CA 1.422 57.526 56.100 0.006 0.000 0.960 83 R CB -0.577 29.716 30.300 -0.012 0.000 0.856 83 R HN 0.394 nan 8.270 nan 0.000 0.436 84 V N 1.593 121.520 119.914 0.021 0.000 2.295 84 V HA -0.253 3.868 4.120 0.001 0.000 0.246 84 V C 1.568 177.677 176.094 0.025 0.000 1.049 84 V CA 1.964 64.280 62.300 0.027 0.000 1.024 84 V CB -0.445 31.399 31.823 0.035 0.000 0.648 84 V HN 0.265 nan 8.190 nan 0.000 0.447 85 D N 0.547 120.964 120.400 0.029 0.000 2.149 85 D HA -0.121 4.520 4.640 0.001 0.000 0.198 85 D C 2.049 178.367 176.300 0.029 0.000 0.990 85 D CA 1.666 55.683 54.000 0.028 0.000 0.839 85 D CB -0.245 40.577 40.800 0.037 0.000 0.948 85 D HN 0.480 nan 8.370 nan 0.000 0.460 86 A N -0.486 122.355 122.820 0.034 0.000 2.208 86 A HA 0.368 4.688 4.320 0.001 0.000 0.209 86 A C 1.807 179.407 177.584 0.027 0.000 1.161 86 A CA 1.210 53.267 52.037 0.033 0.000 0.782 86 A CB -0.177 18.847 19.000 0.040 0.000 0.816 86 A HN 0.267 nan 8.150 nan 0.000 0.477 87 G N -0.697 108.118 108.800 0.025 0.000 2.143 87 G HA2 -0.229 3.732 3.960 0.001 0.000 0.249 87 G HA3 -0.229 3.732 3.960 0.001 0.000 0.249 87 G C 0.317 175.231 174.900 0.023 0.000 0.981 87 G CA 0.491 45.604 45.100 0.022 0.000 0.665 87 G HN 0.462 nan 8.290 nan 0.000 0.528 88 D N 0.068 120.482 120.400 0.024 0.000 2.339 88 D HA 0.282 4.923 4.640 0.001 0.000 0.217 88 D C 0.893 177.207 176.300 0.023 0.000 1.050 88 D CA 1.091 55.105 54.000 0.024 0.000 0.856 88 D CB 0.739 41.554 40.800 0.025 0.000 0.922 88 D HN 0.592 nan 8.370 nan 0.000 0.518 89 E N 0.053 120.266 120.200 0.023 0.000 2.412 89 E HA 0.318 4.668 4.350 0.001 0.000 0.279 89 E C -1.738 174.878 176.600 0.028 0.000 0.984 89 E CA -0.572 55.843 56.400 0.025 0.000 0.788 89 E CB 1.522 31.235 29.700 0.021 0.000 1.277 89 E HN -0.236 nan 8.360 nan 0.000 0.455 90 Q N 2.233 122.051 119.800 0.031 0.000 2.347 90 Q HA 0.430 4.770 4.340 0.001 0.000 0.271 90 Q C 0.390 176.416 176.000 0.043 0.000 1.064 90 Q CA -0.508 55.315 55.803 0.034 0.000 0.800 90 Q CB 2.059 30.814 28.738 0.029 0.000 1.304 90 Q HN 0.545 nan 8.270 nan 0.000 0.438 91 L N 1.177 122.433 121.223 0.055 0.000 2.265 91 L HA -0.190 4.150 4.340 0.001 0.000 0.215 91 L C 1.118 178.023 176.870 0.058 0.000 1.117 91 L CA 1.213 56.100 54.840 0.079 0.000 0.782 91 L CB -0.046 42.078 42.059 0.109 0.000 0.914 91 L HN 0.721 nan 8.230 nan 0.000 0.441 92 E N -0.324 119.900 120.200 0.040 0.000 2.285 92 E HA -0.069 4.282 4.350 0.001 0.000 0.194 92 E C 0.975 177.589 176.600 0.022 0.000 0.997 92 E CA 0.044 56.461 56.400 0.029 0.000 0.845 92 E CB -0.021 29.694 29.700 0.025 0.000 0.782 92 E HN 0.211 nan 8.360 nan 0.000 0.491 93 R N 1.946 122.461 120.500 0.026 0.000 2.502 93 R HA -0.008 4.333 4.340 0.001 0.000 0.292 93 R C -0.282 176.023 176.300 0.008 0.000 0.998 93 R CA 0.215 56.330 56.100 0.025 0.000 1.056 93 R CB 0.327 30.645 30.300 0.030 0.000 0.939 93 R HN -0.146 nan 8.270 nan 0.000 0.411 94 K N 5.376 125.777 120.400 0.003 0.000 2.227 94 K HA 0.232 4.552 4.320 0.001 0.000 0.280 94 K C -0.660 175.889 176.600 -0.084 0.000 1.041 94 K CA -0.390 55.854 56.287 -0.073 0.000 0.905 94 K CB 0.741 33.181 32.500 -0.100 0.000 1.068 94 K HN 0.539 nan 8.250 nan 0.000 0.470 95 I N 4.946 125.450 120.570 -0.110 0.000 2.321 95 I HA 0.147 4.318 4.170 0.001 0.000 0.291 95 I C -0.092 175.955 176.117 -0.117 0.000 0.998 95 I CA -0.755 60.536 61.300 -0.014 0.000 1.227 95 I CB 1.078 39.130 38.000 0.086 0.000 1.368 95 I HN 0.554 nan 8.210 nan 0.000 0.466 96 H N 7.343 126.445 119.070 0.052 0.000 2.741 96 H HA 0.202 4.758 4.556 0.001 0.000 0.261 96 H C -0.626 174.667 175.328 -0.059 0.000 1.365 96 H CA -0.307 55.700 56.048 -0.068 0.000 1.266 96 H CB 0.039 29.764 29.762 -0.062 0.000 1.485 96 H HN 0.479 nan 8.280 nan 0.000 0.529 97 Y N 0.616 120.956 120.300 0.067 0.000 2.340 97 Y HA 0.621 5.171 4.550 0.001 0.000 0.327 97 Y C 0.182 176.111 175.900 0.049 0.000 1.321 97 Y CA -1.212 56.916 58.100 0.047 0.000 1.433 97 Y CB 0.744 39.218 38.460 0.023 0.000 1.373 97 Y HN 0.101 nan 8.280 nan 0.000 0.538 98 R N 0.067 120.696 120.500 0.215 0.000 2.892 98 R HA 0.216 4.556 4.340 0.001 0.000 0.265 98 R C 0.642 177.035 176.300 0.155 0.000 1.025 98 R CA -1.050 55.115 56.100 0.107 0.000 0.982 98 R CB 1.284 31.621 30.300 0.061 0.000 1.185 98 R HN 0.986 nan 8.270 nan 0.000 0.484 99 Q N 0.940 120.793 119.800 0.088 0.000 2.170 99 Q HA -0.206 4.135 4.340 0.001 0.000 0.203 99 Q C 1.459 177.492 176.000 0.054 0.000 0.976 99 Q CA 2.004 57.854 55.803 0.077 0.000 0.858 99 Q CB 0.251 29.013 28.738 0.040 0.000 0.907 99 Q HN 0.581 nan 8.270 nan 0.000 0.433 100 Q N -0.573 119.249 119.800 0.037 0.000 2.439 100 Q HA -0.163 4.178 4.340 0.001 0.000 0.211 100 Q C 0.414 176.418 176.000 0.007 0.000 0.978 100 Q CA 1.366 57.177 55.803 0.013 0.000 0.897 100 Q CB 0.104 28.843 28.738 0.002 0.000 0.956 100 Q HN 0.329 nan 8.270 nan 0.000 0.483 101 D N 0.699 121.121 120.400 0.037 0.000 2.340 101 D HA 0.134 4.774 4.640 0.001 0.000 0.220 101 D C 0.187 176.485 176.300 -0.004 0.000 1.039 101 D CA 0.276 54.283 54.000 0.013 0.000 0.866 101 D CB 0.262 41.096 40.800 0.057 0.000 0.913 101 D HN 0.302 nan 8.370 nan 0.000 0.523 102 L N 1.120 122.352 121.223 0.016 0.000 2.334 102 L HA 0.343 4.683 4.340 0.001 0.000 0.277 102 L C 0.517 177.384 176.870 -0.004 0.000 1.075 102 L CA -0.773 54.071 54.840 0.006 0.000 0.804 102 L CB 1.573 43.649 42.059 0.028 0.000 1.174 102 L HN -0.210 nan 8.230 nan 0.000 0.438 103 V N -2.069 117.847 119.914 0.003 0.000 3.181 103 V HA 0.542 4.663 4.120 0.001 0.000 0.314 103 V C -0.391 175.704 176.094 0.003 0.000 1.173 103 V CA -0.983 61.325 62.300 0.013 0.000 1.052 103 V CB 1.922 33.774 31.823 0.048 0.000 1.123 103 V HN 0.606 nan 8.190 nan 0.000 0.454 104 D N -0.425 119.968 120.400 -0.012 0.000 2.361 104 D HA 0.238 4.879 4.640 0.001 0.000 0.239 104 D C -0.587 175.701 176.300 -0.019 0.000 1.200 104 D CA 0.755 54.668 54.000 -0.146 0.000 0.915 104 D CB -0.053 40.552 40.800 -0.325 0.000 1.170 104 D HN 0.755 nan 8.370 nan 0.000 0.444 105 Y N -0.468 119.842 120.300 0.017 0.000 3.038 105 Y HA -0.210 4.341 4.550 0.001 0.000 0.176 105 Y C 0.206 176.111 175.900 0.008 0.000 1.628 105 Y CA 0.324 58.433 58.100 0.015 0.000 1.020 105 Y CB -2.150 36.322 38.460 0.021 0.000 1.423 105 Y HN 0.097 nan 8.280 nan 0.000 0.418 106 S N 0.776 116.518 115.700 0.070 0.000 2.272 106 S HA 0.202 4.672 4.470 0.001 0.000 0.207 106 S C -1.217 173.405 174.600 0.036 0.000 1.336 106 S CA -0.584 57.641 58.200 0.043 0.000 1.259 106 S CB 0.866 64.075 63.200 0.016 0.000 1.130 106 S HN 0.334 nan 8.310 nan 0.000 0.444 107 P HA -0.027 nan 4.420 nan 0.000 0.221 107 P C 1.194 178.518 177.300 0.039 0.000 1.150 107 P CA 0.760 63.882 63.100 0.037 0.000 0.800 107 P CB 0.148 31.875 31.700 0.045 0.000 0.787 108 V N 0.876 120.822 119.914 0.053 0.000 2.492 108 V HA -0.103 4.017 4.120 0.001 0.000 0.241 108 V C 2.886 179.080 176.094 0.166 0.000 1.041 108 V CA 2.020 64.379 62.300 0.098 0.000 1.057 108 V CB -1.451 30.424 31.823 0.087 0.000 0.711 108 V HN 0.219 nan 8.190 nan 0.000 0.468 109 S N 0.305 116.072 115.700 0.112 0.000 2.423 109 S HA -0.209 4.262 4.470 0.001 0.000 0.231 109 S C 1.708 176.448 174.600 0.235 0.000 1.014 109 S CA 1.484 59.780 58.200 0.160 0.000 0.965 109 S CB -0.480 62.653 63.200 -0.111 0.000 0.785 109 S HN 0.670 nan 8.310 nan 0.000 0.495 110 E N 1.485 121.753 120.200 0.113 0.000 2.204 110 E HA -0.068 4.283 4.350 0.001 0.000 0.195 110 E C 1.770 178.381 176.600 0.019 0.000 0.990 110 E CA 0.913 57.360 56.400 0.078 0.000 0.821 110 E CB -0.102 29.613 29.700 0.026 0.000 0.750 110 E HN 0.614 nan 8.360 nan 0.000 0.477 111 K N -0.094 120.270 120.400 -0.059 0.000 2.486 111 K HA -0.012 4.308 4.320 0.001 0.000 0.194 111 K C 0.535 176.843 176.600 -0.488 0.000 1.033 111 K CA 0.551 56.665 56.287 -0.289 0.000 1.004 111 K CB 0.290 32.544 32.500 -0.412 0.000 0.798 111 K HN 0.203 nan 8.250 nan 0.000 0.495 112 H N -0.108 119.014 119.070 0.086 0.000 2.549 112 H HA 0.159 4.716 4.556 0.001 0.000 0.253 112 H C 1.151 176.389 175.328 -0.150 0.000 1.170 112 H CA -0.135 55.929 56.048 0.026 0.000 0.943 112 H CB 0.344 30.160 29.762 0.090 0.000 1.849 112 H HN 0.044 nan 8.280 nan 0.000 0.603 113 L N -0.032 121.157 121.223 -0.057 0.000 2.131 113 L HA -0.108 4.233 4.340 0.001 0.000 0.210 113 L C 2.584 179.376 176.870 -0.130 0.000 1.092 113 L CA 1.315 56.055 54.840 -0.166 0.000 0.759 113 L CB -0.165 41.864 42.059 -0.050 0.000 0.903 113 L HN 0.275 nan 8.230 nan 0.000 0.435 114 A N 0.475 123.265 122.820 -0.050 0.000 1.874 114 A HA -0.173 4.147 4.320 0.001 0.000 0.214 114 A C 1.875 179.480 177.584 0.034 0.000 1.189 114 A CA 1.713 53.743 52.037 -0.011 0.000 0.615 114 A CB -0.276 18.724 19.000 0.001 0.000 0.830 114 A HN 0.567 nan 8.150 nan 0.000 0.443 115 D N -2.216 118.221 120.400 0.062 0.000 2.407 115 D HA 0.347 4.987 4.640 0.001 0.000 0.208 115 D C 0.983 177.294 176.300 0.017 0.000 1.083 115 D CA 0.875 54.942 54.000 0.113 0.000 0.844 115 D CB -0.367 40.510 40.800 0.128 0.000 0.967 115 D HN 0.910 nan 8.370 nan 0.000 0.506 116 G N 0.426 109.145 108.800 -0.135 0.000 2.828 116 G HA2 -0.118 3.843 3.960 0.001 0.000 0.463 116 G HA3 -0.118 3.843 3.960 0.001 0.000 0.463 116 G C -0.746 174.050 174.900 -0.174 0.000 1.394 116 G CA -0.075 44.810 45.100 -0.358 0.000 0.862 116 G HN 0.263 nan 8.290 nan 0.000 0.540 117 M N 0.477 120.031 119.600 -0.076 0.000 2.484 117 M HA 0.481 4.962 4.480 0.001 0.000 0.289 117 M C 0.673 176.926 176.300 -0.078 0.000 1.206 117 M CA -0.336 54.913 55.300 -0.086 0.000 0.892 117 M CB 2.642 35.249 32.600 0.012 0.000 1.712 117 M HN 1.149 nan 8.290 nan 0.000 0.462 118 T N -1.060 113.446 114.554 -0.079 0.000 2.860 118 T HA 0.254 4.605 4.350 0.001 0.000 0.299 118 T C 1.092 175.779 174.700 -0.022 0.000 1.045 118 T CA -0.804 61.273 62.100 -0.039 0.000 1.071 118 T CB 0.802 69.661 68.868 -0.015 0.000 0.985 118 T HN 0.417 nan 8.240 nan 0.000 0.537 119 V N 2.792 122.706 119.914 -0.001 0.000 2.332 119 V HA -0.086 4.034 4.120 0.001 0.000 0.248 119 V C 2.900 178.999 176.094 0.007 0.000 1.055 119 V CA 2.459 64.759 62.300 -0.001 0.000 1.038 119 V CB -1.595 30.240 31.823 0.020 0.000 0.651 119 V HN 1.129 nan 8.190 nan 0.000 0.450 120 G N -0.867 107.981 108.800 0.079 0.000 2.418 120 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 120 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 120 G C 1.468 176.424 174.900 0.093 0.000 1.158 120 G CA 0.836 46.056 45.100 0.200 0.000 0.771 120 G HN 0.566 nan 8.290 nan 0.000 0.545 121 E N -0.047 120.167 120.200 0.022 0.000 2.110 121 E HA -0.061 4.290 4.350 0.001 0.000 0.193 121 E C 2.571 179.099 176.600 -0.119 0.000 0.988 121 E CA 0.517 56.895 56.400 -0.037 0.000 0.804 121 E CB -0.174 29.487 29.700 -0.066 0.000 0.745 121 E HN 0.402 nan 8.360 nan 0.000 0.458 122 L N 0.142 121.287 121.223 -0.130 0.000 2.046 122 L HA -0.229 4.112 4.340 0.001 0.000 0.208 122 L C 2.627 179.317 176.870 -0.300 0.000 1.077 122 L CA 0.771 55.505 54.840 -0.177 0.000 0.747 122 L CB -0.346 41.628 42.059 -0.143 0.000 0.896 122 L HN 0.300 nan 8.230 nan 0.000 0.432 123 c N -0.478 117.861 118.600 -0.435 0.000 2.446 123 c HA -0.122 4.449 4.570 0.001 0.000 0.277 123 c C 3.143 176.595 174.090 -1.063 0.000 1.275 123 c CA 0.685 56.512 56.329 -0.837 0.000 1.727 123 c CB -0.896 40.820 42.510 -1.323 0.000 2.010 123 c HN 0.619 nan 8.230 nan 0.000 0.486 124 A N 0.312 122.590 122.820 -0.904 0.000 1.908 124 A HA 0.003 4.324 4.320 0.001 0.000 0.218 124 A C 2.334 179.724 177.584 -0.322 0.000 1.181 124 A CA 2.183 53.857 52.037 -0.605 0.000 0.627 124 A CB -0.844 18.088 19.000 -0.112 0.000 0.818 124 A HN 0.591 nan 8.150 nan 0.000 0.445 125 A N -0.298 122.377 122.820 -0.242 0.000 1.898 125 A HA 0.232 4.553 4.320 0.001 0.000 0.216 125 A C 2.507 179.990 177.584 -0.168 0.000 1.181 125 A CA 1.905 53.855 52.037 -0.145 0.000 0.620 125 A CB -0.993 17.950 19.000 -0.095 0.000 0.819 125 A HN 1.021 nan 8.150 nan 0.000 0.442 126 A N -0.043 122.633 122.820 -0.241 0.000 1.877 126 A HA -0.087 4.234 4.320 0.001 0.000 0.216 126 A C 2.140 179.586 177.584 -0.231 0.000 1.186 126 A CA 1.665 53.562 52.037 -0.233 0.000 0.620 126 A CB -0.558 18.266 19.000 -0.294 0.000 0.822 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 I N -0.455 119.942 120.570 -0.288 0.000 2.277 127 I HA -0.151 4.020 4.170 0.001 0.000 0.243 127 I C 2.762 178.814 176.117 -0.109 0.000 1.094 127 I CA 1.753 62.935 61.300 -0.197 0.000 1.393 127 I CB -0.335 37.548 38.000 -0.194 0.000 1.078 127 I HN 0.526 nan 8.210 nan 0.000 0.417 128 T N -2.099 112.393 114.554 -0.104 0.000 3.054 128 T HA 0.069 4.419 4.350 0.001 0.000 0.259 128 T C 1.437 176.119 174.700 -0.030 0.000 1.092 128 T CA 0.523 62.602 62.100 -0.035 0.000 1.121 128 T CB 0.257 69.124 68.868 -0.000 0.000 0.912 128 T HN 0.048 nan 8.240 nan 0.000 0.489 129 M N 0.346 119.919 119.600 -0.046 0.000 2.300 129 M HA 0.430 4.911 4.480 0.001 0.000 0.313 129 M C 1.011 177.298 176.300 -0.022 0.000 0.988 129 M CA -0.015 55.272 55.300 -0.021 0.000 1.012 129 M CB 0.006 32.601 32.600 -0.009 0.000 1.586 129 M HN 0.354 nan 8.290 nan 0.000 0.562 130 S N 2.373 118.044 115.700 -0.048 0.000 3.587 130 S HA -0.140 4.330 4.470 0.001 0.000 0.337 130 S C 0.160 174.750 174.600 -0.017 0.000 1.119 130 S CA 0.550 58.723 58.200 -0.045 0.000 0.976 130 S CB -1.226 61.955 63.200 -0.031 0.000 0.922 130 S HN 0.653 nan 8.310 nan 0.000 0.503 131 D N 0.847 121.229 120.400 -0.030 0.000 2.412 131 D HA 0.082 4.723 4.640 0.001 0.000 0.257 131 D C 1.249 177.549 176.300 0.001 0.000 1.217 131 D CA -0.038 53.959 54.000 -0.004 0.000 0.897 131 D CB 0.328 41.109 40.800 -0.032 0.000 1.132 131 D HN 0.352 nan 8.370 nan 0.000 0.493 132 N N 1.870 120.606 118.700 0.059 0.000 2.250 132 N HA -0.101 4.640 4.740 0.001 0.000 0.181 132 N C 1.598 177.146 175.510 0.063 0.000 1.017 132 N CA 0.584 53.689 53.050 0.092 0.000 0.866 132 N CB 0.080 38.658 38.487 0.153 0.000 0.985 132 N HN 0.294 nan 8.380 nan 0.000 0.429 133 S N 0.912 116.618 115.700 0.011 0.000 2.387 133 S HA 0.020 4.491 4.470 0.001 0.000 0.226 133 S C 2.110 176.645 174.600 -0.108 0.000 1.026 133 S CA 0.857 59.030 58.200 -0.045 0.000 0.972 133 S CB -0.186 62.956 63.200 -0.095 0.000 0.814 133 S HN 0.450 nan 8.310 nan 0.000 0.477 134 A N 1.978 124.717 122.820 -0.134 0.000 1.892 134 A HA -0.031 4.289 4.320 0.001 0.000 0.218 134 A C 2.384 179.908 177.584 -0.099 0.000 1.188 134 A CA 1.905 53.845 52.037 -0.162 0.000 0.631 134 A CB -1.245 17.662 19.000 -0.156 0.000 0.822 134 A HN 0.525 nan 8.150 nan 0.000 0.447 135 A N 0.015 122.803 122.820 -0.054 0.000 1.883 135 A HA -0.230 4.090 4.320 0.001 0.000 0.217 135 A C 1.953 179.614 177.584 0.128 0.000 1.186 135 A CA 2.008 54.043 52.037 -0.004 0.000 0.624 135 A CB -0.695 18.320 19.000 0.025 0.000 0.822 135 A HN 0.547 nan 8.150 nan 0.000 0.444 136 N N 0.035 118.843 118.700 0.180 0.000 2.120 136 N HA -0.081 4.659 4.740 0.001 0.000 0.188 136 N C 1.628 177.295 175.510 0.261 0.000 1.024 136 N CA 1.294 54.539 53.050 0.326 0.000 0.852 136 N CB -0.525 38.129 38.487 0.280 0.000 1.003 136 N HN 0.516 nan 8.380 nan 0.000 0.424 137 L N 0.396 121.668 121.223 0.081 0.000 2.012 137 L HA -0.138 4.202 4.340 0.001 0.000 0.210 137 L C 2.153 179.063 176.870 0.067 0.000 1.073 137 L CA 0.919 55.784 54.840 0.042 0.000 0.748 137 L CB -0.442 41.569 42.059 -0.079 0.000 0.891 137 L HN 0.136 nan 8.230 nan 0.000 0.431 138 L N -1.092 120.148 121.223 0.027 0.000 2.056 138 L HA -0.223 4.118 4.340 0.001 0.000 0.207 138 L C 2.518 179.414 176.870 0.043 0.000 1.078 138 L CA 0.547 55.390 54.840 0.004 0.000 0.749 138 L CB -0.472 41.550 42.059 -0.062 0.000 0.901 138 L HN 0.230 nan 8.230 nan 0.000 0.433 139 L N 0.379 121.659 121.223 0.096 0.000 2.042 139 L HA -0.193 4.147 4.340 0.001 0.000 0.210 139 L C 2.642 179.559 176.870 0.079 0.000 1.076 139 L CA 2.071 56.937 54.840 0.043 0.000 0.749 139 L CB -0.846 41.191 42.059 -0.037 0.000 0.893 139 L HN 0.182 nan 8.230 nan 0.000 0.432 140 A N -1.371 121.622 122.820 0.289 0.000 1.933 140 A HA -0.229 4.092 4.320 0.001 0.000 0.218 140 A C 2.321 179.994 177.584 0.148 0.000 1.175 140 A CA 2.209 54.437 52.037 0.319 0.000 0.628 140 A CB -1.289 17.894 19.000 0.305 0.000 0.814 140 A HN 0.620 nan 8.150 nan 0.000 0.444 141 T N -1.885 112.725 114.554 0.093 0.000 3.007 141 T HA -0.035 4.315 4.350 0.001 0.000 0.270 141 T C 1.229 175.944 174.700 0.025 0.000 1.107 141 T CA 1.503 63.633 62.100 0.051 0.000 1.118 141 T CB -0.666 68.219 68.868 0.029 0.000 0.889 141 T HN 0.860 nan 8.240 nan 0.000 0.506 142 V N -2.731 117.188 119.914 0.009 0.000 3.376 142 V HA 0.739 4.860 4.120 0.001 0.000 0.313 142 V C 1.422 177.515 176.094 -0.001 0.000 1.393 142 V CA -0.093 62.195 62.300 -0.021 0.000 1.125 142 V CB -0.762 31.014 31.823 -0.080 0.000 1.037 142 V HN 0.703 nan 8.190 nan 0.000 0.440 143 G N -0.929 107.887 108.800 0.027 0.000 2.131 143 G HA2 0.249 4.209 3.960 0.001 0.000 0.201 143 G HA3 0.249 4.209 3.960 0.001 0.000 0.201 143 G C 1.077 175.983 174.900 0.010 0.000 1.000 143 G CA 0.078 45.201 45.100 0.038 0.000 0.680 143 G HN 2.276 nan 8.290 nan 0.000 0.514 144 G N -0.822 107.951 108.800 -0.045 0.000 2.750 144 G HA2 0.045 4.006 3.960 0.001 0.000 0.228 144 G HA3 0.045 4.006 3.960 0.001 0.000 0.228 144 G C -0.738 173.925 174.900 -0.396 0.000 1.367 144 G CA 0.309 45.221 45.100 -0.313 0.000 0.871 144 G HN 0.636 nan 8.290 nan 0.000 0.560 145 P HA -0.086 nan 4.420 nan 0.000 0.216 145 P C 2.267 179.446 177.300 -0.202 0.000 1.153 145 P CA 3.258 66.103 63.100 -0.424 0.000 0.858 145 P CB -0.166 31.247 31.700 -0.478 0.000 0.789 146 A N -0.439 122.301 122.820 -0.134 0.000 1.933 146 A HA -0.062 4.259 4.320 0.001 0.000 0.218 146 A C 2.488 180.056 177.584 -0.026 0.000 1.175 146 A CA 2.009 54.012 52.037 -0.056 0.000 0.628 146 A CB -1.820 17.168 19.000 -0.021 0.000 0.814 146 A HN 0.285 nan 8.150 nan 0.000 0.444 147 G N -0.385 108.398 108.800 -0.027 0.000 2.402 147 G HA2 -0.105 3.856 3.960 0.001 0.000 0.216 147 G HA3 -0.105 3.856 3.960 0.001 0.000 0.216 147 G C 1.465 176.390 174.900 0.043 0.000 1.162 147 G CA 1.143 46.250 45.100 0.011 0.000 0.777 147 G HN 0.434 nan 8.290 nan 0.000 0.539 148 L N 1.018 122.243 121.223 0.003 0.000 2.093 148 L HA 0.037 4.377 4.340 0.001 0.000 0.208 148 L C 2.922 179.863 176.870 0.119 0.000 1.085 148 L CA 2.269 57.151 54.840 0.070 0.000 0.755 148 L CB -0.868 41.206 42.059 0.025 0.000 0.904 148 L HN 0.172 nan 8.230 nan 0.000 0.435 149 T N -0.254 114.322 114.554 0.036 0.000 2.746 149 T HA -0.165 4.185 4.350 0.001 0.000 0.267 149 T C 1.914 176.642 174.700 0.047 0.000 1.039 149 T CA 1.297 63.414 62.100 0.028 0.000 1.142 149 T CB -0.497 68.360 68.868 -0.017 0.000 0.866 149 T HN 0.505 nan 8.240 nan 0.000 0.444 150 A N 1.097 123.951 122.820 0.056 0.000 1.902 150 A HA -0.047 4.274 4.320 0.001 0.000 0.217 150 A C 2.003 179.642 177.584 0.091 0.000 1.181 150 A CA 1.389 53.461 52.037 0.059 0.000 0.623 150 A CB -0.977 18.058 19.000 0.058 0.000 0.818 150 A HN 0.497 nan 8.150 nan 0.000 0.443 151 F N 0.546 120.497 119.950 0.002 0.000 2.134 151 F HA -0.154 4.373 4.527 0.001 0.000 0.299 151 F C 1.850 177.658 175.800 0.014 0.000 1.097 151 F CA 1.713 59.720 58.000 0.012 0.000 1.264 151 F CB -0.355 38.656 39.000 0.018 0.000 1.001 151 F HN 0.149 nan 8.300 nan 0.000 0.479 152 L N 0.078 121.288 121.223 -0.020 0.000 2.012 152 L HA -0.248 4.092 4.340 0.001 0.000 0.210 152 L C 2.729 179.511 176.870 -0.147 0.000 1.073 152 L CA 1.225 55.998 54.840 -0.111 0.000 0.748 152 L CB -0.638 41.433 42.059 0.021 0.000 0.891 152 L HN 0.028 nan 8.230 nan 0.000 0.431 153 R N -0.053 120.397 120.500 -0.083 0.000 2.096 153 R HA -0.157 4.183 4.340 0.001 0.000 0.235 153 R C 2.117 178.354 176.300 -0.105 0.000 1.127 153 R CA 1.185 57.242 56.100 -0.072 0.000 0.968 153 R CB -0.690 29.589 30.300 -0.035 0.000 0.861 153 R HN 0.560 nan 8.270 nan 0.000 0.440 154 Q N 0.473 120.187 119.800 -0.142 0.000 2.170 154 Q HA -0.080 4.260 4.340 0.001 0.000 0.203 154 Q C 1.890 177.764 176.000 -0.209 0.000 0.976 154 Q CA 1.308 57.018 55.803 -0.154 0.000 0.858 154 Q CB -0.106 28.548 28.738 -0.141 0.000 0.907 154 Q HN 0.499 nan 8.270 nan 0.000 0.433 155 I N -4.451 115.927 120.570 -0.319 0.000 3.861 155 I HA 0.384 4.554 4.170 0.001 0.000 0.329 155 I C 0.781 176.807 176.117 -0.152 0.000 1.321 155 I CA 0.472 61.614 61.300 -0.265 0.000 1.126 155 I CB 0.146 37.915 38.000 -0.386 0.000 1.018 155 I HN 0.147 nan 8.210 nan 0.000 0.407 156 G N 1.692 110.420 108.800 -0.121 0.000 2.136 156 G HA2 -0.277 3.683 3.960 0.001 0.000 0.242 156 G HA3 -0.277 3.683 3.960 0.001 0.000 0.242 156 G C -0.232 174.634 174.900 -0.058 0.000 0.989 156 G CA 0.314 45.370 45.100 -0.073 0.000 0.682 156 G HN 0.601 nan 8.290 nan 0.000 0.522 157 D N 0.249 120.608 120.400 -0.067 0.000 2.380 157 D HA 0.332 4.973 4.640 0.001 0.000 0.230 157 D C 0.969 177.250 176.300 -0.032 0.000 1.154 157 D CA -0.504 53.474 54.000 -0.038 0.000 0.859 157 D CB -0.246 40.537 40.800 -0.027 0.000 1.045 157 D HN 0.360 nan 8.370 nan 0.000 0.495 158 N N 2.080 120.766 118.700 -0.023 0.000 2.235 158 N HA 0.065 4.805 4.740 0.001 0.000 0.209 158 N C 0.881 176.381 175.510 -0.016 0.000 1.122 158 N CA -0.196 52.841 53.050 -0.021 0.000 0.845 158 N CB 1.215 39.690 38.487 -0.021 0.000 1.004 158 N HN 0.163 nan 8.380 nan 0.000 0.499 159 V N -0.759 119.149 119.914 -0.011 0.000 2.948 159 V HA 0.056 4.176 4.120 0.001 0.000 0.234 159 V C 0.810 176.899 176.094 -0.009 0.000 1.205 159 V CA 0.560 62.854 62.300 -0.009 0.000 1.234 159 V CB 0.263 32.086 31.823 -0.001 0.000 1.020 159 V HN 0.093 nan 8.190 nan 0.000 0.491 160 T N 4.319 118.875 114.554 0.003 0.000 2.940 160 T HA 0.327 4.677 4.350 0.001 0.000 0.309 160 T C -0.038 174.658 174.700 -0.007 0.000 1.056 160 T CA 0.308 62.412 62.100 0.007 0.000 1.137 160 T CB -0.005 68.884 68.868 0.035 0.000 0.976 160 T HN 0.617 nan 8.240 nan 0.000 0.547 161 R N 1.634 122.119 120.500 -0.025 0.000 2.584 161 R HA 0.703 5.043 4.340 0.001 0.000 0.276 161 R C -1.945 174.307 176.300 -0.080 0.000 1.046 161 R CA -1.107 54.966 56.100 -0.045 0.000 0.906 161 R CB 1.007 31.278 30.300 -0.049 0.000 1.215 161 R HN 0.416 nan 8.270 nan 0.000 0.449 162 L N 1.996 123.154 121.223 -0.109 0.000 2.322 162 L HA 0.450 4.791 4.340 0.001 0.000 0.281 162 L C -0.772 175.977 176.870 -0.201 0.000 1.014 162 L CA 0.187 54.905 54.840 -0.203 0.000 0.815 162 L CB 2.033 43.919 42.059 -0.287 0.000 1.247 162 L HN 0.865 nan 8.230 nan 0.000 0.421 163 D N 1.963 122.238 120.400 -0.207 0.000 2.457 163 D HA 0.252 4.893 4.640 0.001 0.000 0.254 163 D C -0.013 176.188 176.300 -0.166 0.000 1.097 163 D CA 0.123 54.031 54.000 -0.152 0.000 0.870 163 D CB 0.575 41.318 40.800 -0.095 0.000 1.253 163 D HN 0.371 nan 8.370 nan 0.000 0.500 164 R N -0.703 119.669 120.500 -0.212 0.000 2.930 164 R HA 0.554 4.895 4.340 0.001 0.000 0.257 164 R C -1.217 174.925 176.300 -0.264 0.000 1.107 164 R CA -0.902 55.124 56.100 -0.122 0.000 0.999 164 R CB 1.322 31.613 30.300 -0.014 0.000 1.209 164 R HN -0.071 nan 8.270 nan 0.000 0.486 165 W N 0.403 121.648 121.300 -0.091 0.000 2.367 165 W HA 0.308 4.969 4.660 0.001 0.000 0.369 165 W C 0.292 176.783 176.519 -0.048 0.000 1.276 165 W CA -0.489 56.814 57.345 -0.071 0.000 1.415 165 W CB 0.411 29.857 29.460 -0.023 0.000 1.306 165 W HN 0.135 nan 8.180 nan 0.000 0.669 166 E N 0.677 121.040 120.200 0.272 0.000 2.384 166 E HA 0.034 4.385 4.350 0.001 0.000 0.266 166 E C 0.919 177.628 176.600 0.182 0.000 1.012 166 E CA 0.461 56.985 56.400 0.207 0.000 0.901 166 E CB 0.956 30.794 29.700 0.231 0.000 0.967 166 E HN 0.528 nan 8.360 nan 0.000 0.435 167 T N -0.887 113.752 114.554 0.141 0.000 3.054 167 T HA 0.105 4.456 4.350 0.001 0.000 0.255 167 T C 0.916 175.674 174.700 0.097 0.000 1.035 167 T CA -0.215 61.965 62.100 0.133 0.000 0.941 167 T CB 0.152 69.115 68.868 0.158 0.000 1.026 167 T HN 0.143 nan 8.240 nan 0.000 0.533 168 E N 1.998 122.251 120.200 0.090 0.000 2.204 168 E HA -0.007 4.343 4.350 0.001 0.000 0.195 168 E C 1.821 178.440 176.600 0.032 0.000 0.990 168 E CA 0.834 57.271 56.400 0.062 0.000 0.821 168 E CB -0.671 29.070 29.700 0.068 0.000 0.750 168 E HN 0.701 nan 8.360 nan 0.000 0.477 169 L N -0.686 120.544 121.223 0.012 0.000 2.450 169 L HA -0.002 4.339 4.340 0.001 0.000 0.224 169 L C 0.972 177.829 176.870 -0.021 0.000 1.149 169 L CA 1.422 56.233 54.840 -0.048 0.000 0.816 169 L CB -0.338 41.626 42.059 -0.159 0.000 0.932 169 L HN -0.032 nan 8.230 nan 0.000 0.449 170 N N 0.411 119.122 118.700 0.018 0.000 2.336 170 N HA -0.073 4.668 4.740 0.001 0.000 0.189 170 N C 1.391 176.916 175.510 0.024 0.000 1.113 170 N CA 0.481 53.548 53.050 0.029 0.000 0.858 170 N CB 0.179 38.691 38.487 0.043 0.000 0.970 170 N HN 0.660 nan 8.380 nan 0.000 0.471 171 E N 1.417 121.627 120.200 0.017 0.000 2.153 171 E HA -0.071 4.280 4.350 0.001 0.000 0.194 171 E C 0.275 176.881 176.600 0.010 0.000 0.988 171 E CA 0.664 57.074 56.400 0.016 0.000 0.811 171 E CB 0.001 29.708 29.700 0.012 0.000 0.746 171 E HN 0.237 nan 8.360 nan 0.000 0.466 172 A N 0.282 123.103 122.820 0.001 0.000 2.687 172 A HA -0.201 4.120 4.320 0.001 0.000 0.299 172 A C 0.125 177.704 177.584 -0.008 0.000 1.497 172 A CA 0.479 52.514 52.037 -0.003 0.000 0.751 172 A CB -2.414 16.596 19.000 0.017 0.000 1.048 172 A HN 0.338 nan 8.150 nan 0.000 0.464 173 L N -0.002 121.212 121.223 -0.014 0.000 2.490 173 L HA 0.228 4.569 4.340 0.001 0.000 0.274 173 L C -1.634 175.220 176.870 -0.027 0.000 1.201 173 L CA -1.575 53.256 54.840 -0.016 0.000 0.869 173 L CB 0.216 42.266 42.059 -0.016 0.000 1.123 173 L HN 0.214 nan 8.230 nan 0.000 0.484 174 P HA 0.024 nan 4.420 nan 0.000 0.264 174 P C 0.710 177.983 177.300 -0.045 0.000 1.193 174 P CA 0.643 63.721 63.100 -0.036 0.000 0.763 174 P CB 0.698 32.383 31.700 -0.025 0.000 0.810 175 G N 1.910 110.671 108.800 -0.065 0.000 2.184 175 G HA2 -0.239 3.722 3.960 0.001 0.000 0.264 175 G HA3 -0.239 3.722 3.960 0.001 0.000 0.264 175 G C 0.091 174.952 174.900 -0.064 0.000 0.975 175 G CA 0.031 45.090 45.100 -0.068 0.000 0.642 175 G HN 0.638 nan 8.290 nan 0.000 0.536 176 D N 0.440 120.803 120.400 -0.061 0.000 2.316 176 D HA 0.656 5.296 4.640 0.001 0.000 0.245 176 D C 1.314 177.573 176.300 -0.068 0.000 1.171 176 D CA 0.369 54.337 54.000 -0.055 0.000 0.856 176 D CB 0.900 41.675 40.800 -0.043 0.000 1.090 176 D HN 0.359 nan 8.370 nan 0.000 0.476 177 A N 5.058 127.839 122.820 -0.065 0.000 2.167 177 A HA -0.010 4.311 4.320 0.001 0.000 0.214 177 A C 1.209 178.752 177.584 -0.068 0.000 1.151 177 A CA 0.249 52.244 52.037 -0.070 0.000 0.735 177 A CB -0.087 18.876 19.000 -0.062 0.000 0.802 177 A HN 0.553 nan 8.150 nan 0.000 0.467 178 R N 1.097 121.560 120.500 -0.062 0.000 2.585 178 R HA 0.120 4.461 4.340 0.001 0.000 0.275 178 R C -0.460 175.791 176.300 -0.081 0.000 1.018 178 R CA 0.504 56.564 56.100 -0.067 0.000 1.072 178 R CB 0.026 30.292 30.300 -0.056 0.000 0.953 178 R HN 0.372 nan 8.270 nan 0.000 0.419 179 D N 0.135 120.475 120.400 -0.100 0.000 2.800 179 D HA -0.148 4.493 4.640 0.001 0.000 0.232 179 D C -0.223 176.017 176.300 -0.100 0.000 1.137 179 D CA 1.712 55.637 54.000 -0.124 0.000 0.718 179 D CB -1.190 39.529 40.800 -0.135 0.000 1.084 179 D HN 0.734 nan 8.370 nan 0.000 0.432 180 T N -3.731 110.770 114.554 -0.088 0.000 2.942 180 T HA 0.708 5.058 4.350 0.001 0.000 0.289 180 T C 0.145 174.802 174.700 -0.071 0.000 1.044 180 T CA -0.488 61.556 62.100 -0.093 0.000 1.023 180 T CB 3.336 72.147 68.868 -0.095 0.000 1.123 180 T HN 0.023 nan 8.240 nan 0.000 0.512 181 T N 0.041 114.542 114.554 -0.089 0.000 2.742 181 T HA 0.785 5.135 4.350 0.001 0.000 0.282 181 T C -0.779 173.929 174.700 0.014 0.000 1.025 181 T CA -0.319 61.763 62.100 -0.029 0.000 1.020 181 T CB 1.482 70.355 68.868 0.009 0.000 1.317 181 T HN 1.187 nan 8.240 nan 0.000 0.538 182 T N -0.176 114.424 114.554 0.075 0.000 2.908 182 T HA 0.581 4.932 4.350 0.001 0.000 0.290 182 T C -2.232 172.577 174.700 0.182 0.000 1.034 182 T CA -1.803 60.388 62.100 0.151 0.000 1.010 182 T CB 1.434 70.366 68.868 0.106 0.000 1.068 182 T HN 0.263 nan 8.240 nan 0.000 0.481 183 P HA -0.080 nan 4.420 nan 0.000 0.216 183 P C 1.671 179.041 177.300 0.117 0.000 1.153 183 P CA 1.734 64.940 63.100 0.176 0.000 0.858 183 P CB -0.233 31.527 31.700 0.100 0.000 0.789 184 A N -0.731 122.144 122.820 0.090 0.000 1.902 184 A HA -0.174 4.147 4.320 0.001 0.000 0.217 184 A C 2.334 179.953 177.584 0.058 0.000 1.181 184 A CA 2.270 54.343 52.037 0.060 0.000 0.623 184 A CB -1.496 17.530 19.000 0.043 0.000 0.818 184 A HN 0.150 nan 8.150 nan 0.000 0.443 185 S N -0.882 114.857 115.700 0.066 0.000 2.368 185 S HA -0.155 4.316 4.470 0.001 0.000 0.224 185 S C 1.987 176.631 174.600 0.072 0.000 1.029 185 S CA 1.747 59.980 58.200 0.055 0.000 0.988 185 S CB -0.355 62.873 63.200 0.047 0.000 0.838 185 S HN 0.558 nan 8.310 nan 0.000 0.462 186 M N 2.603 122.269 119.600 0.110 0.000 2.117 186 M HA 0.038 4.519 4.480 0.001 0.000 0.262 186 M C 2.000 178.360 176.300 0.101 0.000 1.065 186 M CA 1.479 56.859 55.300 0.133 0.000 1.114 186 M CB -0.983 31.752 32.600 0.225 0.000 1.361 186 M HN 0.245 nan 8.290 nan 0.000 0.408 187 A N -0.229 122.642 122.820 0.084 0.000 1.877 187 A HA 0.040 4.360 4.320 0.001 0.000 0.216 187 A C 2.401 180.014 177.584 0.047 0.000 1.186 187 A CA 2.229 54.301 52.037 0.058 0.000 0.620 187 A CB -1.523 17.504 19.000 0.045 0.000 0.822 187 A HN 0.652 nan 8.150 nan 0.000 0.443 188 A N -1.198 121.646 122.820 0.041 0.000 1.902 188 A HA -0.108 4.213 4.320 0.001 0.000 0.217 188 A C 2.314 179.916 177.584 0.029 0.000 1.181 188 A CA 2.369 54.423 52.037 0.027 0.000 0.623 188 A CB -1.316 17.695 19.000 0.019 0.000 0.818 188 A HN 0.428 nan 8.150 nan 0.000 0.443 189 T N 0.393 114.971 114.554 0.040 0.000 2.746 189 T HA -0.088 4.262 4.350 0.001 0.000 0.267 189 T C 1.801 176.539 174.700 0.065 0.000 1.039 189 T CA 1.503 63.631 62.100 0.045 0.000 1.142 189 T CB -0.387 68.517 68.868 0.061 0.000 0.866 189 T HN 0.379 nan 8.240 nan 0.000 0.444 190 L N 0.417 121.684 121.223 0.073 0.000 2.046 190 L HA -0.075 4.266 4.340 0.001 0.000 0.208 190 L C 2.817 179.724 176.870 0.060 0.000 1.077 190 L CA 1.373 56.259 54.840 0.077 0.000 0.747 190 L CB -0.466 41.639 42.059 0.076 0.000 0.896 190 L HN 0.159 nan 8.230 nan 0.000 0.432 191 R N 0.647 121.174 120.500 0.045 0.000 2.081 191 R HA -0.184 4.157 4.340 0.001 0.000 0.235 191 R C 2.298 178.615 176.300 0.029 0.000 1.131 191 R CA 1.476 57.595 56.100 0.031 0.000 0.960 191 R CB -0.000 30.312 30.300 0.021 0.000 0.856 191 R HN 0.254 nan 8.270 nan 0.000 0.436 192 K N 0.250 120.667 120.400 0.027 0.000 2.063 192 K HA -0.135 4.185 4.320 0.001 0.000 0.208 192 K C 2.112 178.736 176.600 0.041 0.000 1.048 192 K CA 1.623 57.923 56.287 0.021 0.000 0.928 192 K CB -0.168 32.333 32.500 0.001 0.000 0.713 192 K HN 0.204 nan 8.250 nan 0.000 0.442 193 L N 0.627 121.890 121.223 0.067 0.000 2.093 193 L HA -0.171 4.169 4.340 0.001 0.000 0.208 193 L C 2.221 179.136 176.870 0.075 0.000 1.085 193 L CA 1.074 55.974 54.840 0.100 0.000 0.755 193 L CB -0.300 41.844 42.059 0.142 0.000 0.904 193 L HN 0.172 nan 8.230 nan 0.000 0.435 194 L N -1.140 120.119 121.223 0.059 0.000 2.270 194 L HA -0.040 4.301 4.340 0.001 0.000 0.210 194 L C 2.147 179.031 176.870 0.025 0.000 1.104 194 L CA 1.409 56.275 54.840 0.043 0.000 0.804 194 L CB -0.244 41.841 42.059 0.043 0.000 0.937 194 L HN 0.429 nan 8.230 nan 0.000 0.450 195 T N -6.500 108.067 114.554 0.022 0.000 3.009 195 T HA 0.012 4.363 4.350 0.001 0.000 0.267 195 T C 1.519 176.225 174.700 0.009 0.000 0.942 195 T CA 0.408 62.514 62.100 0.010 0.000 0.883 195 T CB 0.026 68.896 68.868 0.003 0.000 1.192 195 T HN 0.153 nan 8.240 nan 0.000 0.524 196 S N 1.333 117.041 115.700 0.013 0.000 2.593 196 S HA 0.109 4.579 4.470 0.001 0.000 0.217 196 S C 1.045 175.651 174.600 0.009 0.000 0.966 196 S CA 0.286 58.491 58.200 0.008 0.000 0.914 196 S CB -0.633 62.570 63.200 0.005 0.000 0.776 196 S HN 0.609 nan 8.310 nan 0.000 0.523 197 Q N -0.554 119.254 119.800 0.014 0.000 2.460 197 Q HA -0.231 4.110 4.340 0.001 0.000 0.248 197 Q C 1.109 177.121 176.000 0.021 0.000 0.847 197 Q CA 0.981 56.792 55.803 0.014 0.000 1.214 197 Q CB -1.566 27.177 28.738 0.008 0.000 1.523 197 Q HN 0.622 nan 8.270 nan 0.000 0.602 198 R N 0.085 120.601 120.500 0.027 0.000 2.092 198 R HA 0.042 4.383 4.340 0.001 0.000 0.231 198 R C 0.850 177.187 176.300 0.062 0.000 1.119 198 R CA 0.880 57.003 56.100 0.039 0.000 0.970 198 R CB 0.103 30.423 30.300 0.034 0.000 0.864 198 R HN 0.224 nan 8.270 nan 0.000 0.440 199 L N 1.076 122.337 121.223 0.064 0.000 2.379 199 L HA 0.185 4.526 4.340 0.001 0.000 0.269 199 L C 0.671 177.561 176.870 0.033 0.000 1.084 199 L CA -0.732 54.144 54.840 0.061 0.000 0.802 199 L CB 1.539 43.639 42.059 0.067 0.000 1.175 199 L HN 0.161 nan 8.230 nan 0.000 0.448 200 S N 1.078 116.792 115.700 0.024 0.000 2.572 200 S HA 0.101 4.571 4.470 0.001 0.000 0.267 200 S C 1.164 175.763 174.600 -0.003 0.000 1.361 200 S CA -0.039 58.166 58.200 0.009 0.000 1.009 200 S CB 1.129 64.331 63.200 0.004 0.000 0.888 200 S HN 0.724 nan 8.310 nan 0.000 0.553 201 A N 1.729 124.545 122.820 -0.008 0.000 1.883 201 A HA -0.152 4.169 4.320 0.001 0.000 0.217 201 A C 2.339 179.904 177.584 -0.031 0.000 1.186 201 A CA 1.816 53.844 52.037 -0.016 0.000 0.624 201 A CB -0.924 18.067 19.000 -0.014 0.000 0.822 201 A HN 0.943 nan 8.150 nan 0.000 0.444 202 R N -0.488 119.990 120.500 -0.036 0.000 2.081 202 R HA -0.097 4.243 4.340 0.001 0.000 0.235 202 R C 2.383 178.631 176.300 -0.086 0.000 1.131 202 R CA 1.709 57.774 56.100 -0.058 0.000 0.960 202 R CB -0.272 29.999 30.300 -0.049 0.000 0.856 202 R HN 0.506 nan 8.270 nan 0.000 0.436 203 S N 0.603 116.265 115.700 -0.063 0.000 2.368 203 S HA -0.145 4.325 4.470 0.001 0.000 0.224 203 S C 1.777 176.333 174.600 -0.074 0.000 1.029 203 S CA 1.090 59.246 58.200 -0.073 0.000 0.988 203 S CB -0.103 63.086 63.200 -0.018 0.000 0.838 203 S HN 0.426 nan 8.310 nan 0.000 0.462 204 Q N 0.645 120.422 119.800 -0.038 0.000 2.096 204 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 204 Q C 2.375 178.342 176.000 -0.055 0.000 0.982 204 Q CA 1.302 57.090 55.803 -0.024 0.000 0.850 204 Q CB -0.195 28.538 28.738 -0.008 0.000 0.901 204 Q HN 0.459 nan 8.270 nan 0.000 0.422 205 R N 0.128 120.581 120.500 -0.078 0.000 2.092 205 R HA -0.172 4.169 4.340 0.001 0.000 0.231 205 R C 2.293 178.483 176.300 -0.183 0.000 1.119 205 R CA 1.353 57.395 56.100 -0.096 0.000 0.970 205 R CB -0.149 30.102 30.300 -0.082 0.000 0.864 205 R HN 0.170 nan 8.270 nan 0.000 0.440 206 Q N 1.023 120.651 119.800 -0.287 0.000 2.079 206 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 206 Q C 1.885 177.477 176.000 -0.680 0.000 0.974 206 Q CA 1.342 56.791 55.803 -0.590 0.000 0.840 206 Q CB -0.216 28.101 28.738 -0.700 0.000 0.898 206 Q HN 0.242 nan 8.270 nan 0.000 0.430 207 L N -0.212 120.820 121.223 -0.318 0.000 2.056 207 L HA -0.064 4.276 4.340 0.001 0.000 0.207 207 L C 2.066 178.969 176.870 0.056 0.000 1.078 207 L CA 1.546 56.380 54.840 -0.010 0.000 0.749 207 L CB -0.871 41.243 42.059 0.092 0.000 0.901 207 L HN 0.471 nan 8.230 nan 0.000 0.433 208 L N -0.570 120.654 121.223 0.002 0.000 2.017 208 L HA -0.229 4.112 4.340 0.001 0.000 0.208 208 L C 2.522 179.425 176.870 0.056 0.000 1.073 208 L CA 2.072 56.946 54.840 0.057 0.000 0.745 208 L CB -0.924 41.164 42.059 0.049 0.000 0.894 208 L HN 0.445 nan 8.230 nan 0.000 0.432 209 Q N -1.102 118.670 119.800 -0.046 0.000 2.124 209 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 209 Q C 1.944 177.978 176.000 0.056 0.000 0.977 209 Q CA 1.978 57.755 55.803 -0.043 0.000 0.850 209 Q CB -0.488 28.164 28.738 -0.143 0.000 0.901 209 Q HN 0.604 nan 8.270 nan 0.000 0.429 210 W N 0.042 121.348 121.300 0.009 0.000 2.338 210 W HA -0.138 4.522 4.660 0.001 0.000 0.304 210 W C 2.040 178.558 176.519 -0.002 0.000 1.212 210 W CA 1.045 58.388 57.345 -0.003 0.000 1.264 210 W CB -0.931 28.523 29.460 -0.011 0.000 1.142 210 W HN 0.324 nan 8.180 nan 0.000 0.512 211 M N -0.503 119.241 119.600 0.241 0.000 2.159 211 M HA -0.185 4.295 4.480 0.001 0.000 0.263 211 M C 1.916 178.272 176.300 0.093 0.000 1.063 211 M CA 1.248 56.635 55.300 0.145 0.000 1.110 211 M CB -1.018 31.668 32.600 0.142 0.000 1.374 211 M HN -0.294 nan 8.290 nan 0.000 0.411 212 V N 0.403 120.364 119.914 0.079 0.000 2.392 212 V HA -0.262 3.859 4.120 0.001 0.000 0.249 212 V C 1.225 177.316 176.094 -0.006 0.000 1.059 212 V CA 1.764 64.060 62.300 -0.006 0.000 1.051 212 V CB -0.653 31.155 31.823 -0.026 0.000 0.658 212 V HN 0.394 nan 8.190 nan 0.000 0.455 213 D N -0.450 119.980 120.400 0.050 0.000 2.328 213 D HA 0.039 4.679 4.640 0.001 0.000 0.226 213 D C 0.576 176.901 176.300 0.043 0.000 1.066 213 D CA 0.095 54.126 54.000 0.052 0.000 0.861 213 D CB -0.405 40.457 40.800 0.102 0.000 0.912 213 D HN 0.484 nan 8.370 nan 0.000 0.521 214 D N 0.533 120.953 120.400 0.035 0.000 2.586 214 D HA -0.094 4.546 4.640 0.001 0.000 0.234 214 D C 1.156 177.459 176.300 0.005 0.000 1.132 214 D CA 0.309 54.319 54.000 0.017 0.000 0.860 214 D CB 0.714 41.521 40.800 0.011 0.000 1.159 214 D HN -0.209 nan 8.370 nan 0.000 0.490 215 R N 3.102 123.604 120.500 0.003 0.000 2.308 215 R HA 0.087 4.428 4.340 0.001 0.000 0.202 215 R C 1.666 177.965 176.300 -0.002 0.000 0.898 215 R CA 0.071 56.172 56.100 0.002 0.000 1.046 215 R CB -0.366 29.938 30.300 0.007 0.000 1.026 215 R HN 0.369 nan 8.270 nan 0.000 0.512 216 V N 0.634 120.545 119.914 -0.005 0.000 2.323 216 V HA -0.084 4.036 4.120 0.001 0.000 0.244 216 V C 2.024 178.113 176.094 -0.010 0.000 1.041 216 V CA 2.279 64.574 62.300 -0.008 0.000 1.025 216 V CB -0.311 31.504 31.823 -0.013 0.000 0.656 216 V HN 0.314 nan 8.190 nan 0.000 0.451 217 A N -1.028 121.785 122.820 -0.011 0.000 2.226 217 A HA 0.417 4.738 4.320 0.001 0.000 0.207 217 A C 2.084 179.659 177.584 -0.016 0.000 1.293 217 A CA 0.884 52.913 52.037 -0.014 0.000 0.968 217 A CB -0.369 18.622 19.000 -0.016 0.000 1.044 217 A HN 0.423 nan 8.150 nan 0.000 0.493 218 G N 1.710 110.501 108.800 -0.015 0.000 2.553 218 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 218 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 218 G C -0.261 174.623 174.900 -0.027 0.000 1.195 218 G CA 1.708 46.794 45.100 -0.023 0.000 0.779 218 G HN 0.455 nan 8.290 nan 0.000 0.577 219 P HA -0.048 nan 4.420 nan 0.000 0.216 219 P C 2.037 179.324 177.300 -0.021 0.000 1.153 219 P CA 0.546 63.633 63.100 -0.022 0.000 0.848 219 P CB -0.105 31.585 31.700 -0.015 0.000 0.787 220 L N -0.599 120.613 121.223 -0.019 0.000 2.017 220 L HA -0.143 4.198 4.340 0.001 0.000 0.208 220 L C 2.180 179.034 176.870 -0.025 0.000 1.073 220 L CA 1.792 56.620 54.840 -0.020 0.000 0.745 220 L CB -1.219 40.829 42.059 -0.018 0.000 0.894 220 L HN -0.138 nan 8.230 nan 0.000 0.432 221 I N -0.659 119.894 120.570 -0.027 0.000 2.163 221 I HA -0.332 3.838 4.170 0.001 0.000 0.243 221 I C 2.637 178.734 176.117 -0.033 0.000 1.085 221 I CA 1.406 62.687 61.300 -0.032 0.000 1.347 221 I CB -0.387 37.597 38.000 -0.027 0.000 1.044 221 I HN 0.256 nan 8.210 nan 0.000 0.408 222 R N 0.596 121.078 120.500 -0.029 0.000 2.105 222 R HA -0.158 4.182 4.340 0.001 0.000 0.239 222 R C 2.499 178.786 176.300 -0.022 0.000 1.135 222 R CA 1.770 57.855 56.100 -0.025 0.000 0.967 222 R CB -0.500 29.781 30.300 -0.032 0.000 0.861 222 R HN 0.496 nan 8.270 nan 0.000 0.442 223 S N 0.349 116.035 115.700 -0.024 0.000 2.447 223 S HA -0.075 4.396 4.470 0.001 0.000 0.233 223 S C 1.864 176.448 174.600 -0.026 0.000 1.006 223 S CA 1.141 59.328 58.200 -0.021 0.000 0.957 223 S CB -0.086 63.103 63.200 -0.019 0.000 0.773 223 S HN 0.270 nan 8.310 nan 0.000 0.507 224 V N -2.141 117.751 119.914 -0.037 0.000 3.528 224 V HA 0.513 4.633 4.120 0.001 0.000 0.294 224 V C 0.362 176.412 176.094 -0.074 0.000 1.404 224 V CA -0.540 61.730 62.300 -0.050 0.000 1.065 224 V CB -0.582 31.209 31.823 -0.053 0.000 0.904 224 V HN 0.354 nan 8.190 nan 0.000 0.435 225 L N 2.225 123.408 121.223 -0.066 0.000 2.371 225 L HA 0.488 4.829 4.340 0.001 0.000 0.272 225 L C -1.926 174.922 176.870 -0.036 0.000 1.124 225 L CA -1.628 53.154 54.840 -0.096 0.000 0.816 225 L CB 1.104 43.141 42.059 -0.036 0.000 1.129 225 L HN 0.131 nan 8.230 nan 0.000 0.448 226 P HA 0.066 nan 4.420 nan 0.000 0.270 226 P C -0.704 176.724 177.300 0.214 0.000 1.223 226 P CA -0.440 62.710 63.100 0.083 0.000 0.785 226 P CB 0.473 32.243 31.700 0.118 0.000 0.923 227 A N 1.637 124.536 122.820 0.132 0.000 2.565 227 A HA 0.382 4.702 4.320 0.001 0.000 0.237 227 A C 1.495 179.139 177.584 0.101 0.000 1.053 227 A CA 0.930 53.023 52.037 0.095 0.000 0.755 227 A CB -1.397 17.628 19.000 0.042 0.000 0.980 227 A HN 0.914 nan 8.150 nan 0.000 0.506 228 G N 0.719 109.536 108.800 0.030 0.000 2.213 228 G HA2 -0.219 3.742 3.960 0.001 0.000 0.226 228 G HA3 -0.219 3.742 3.960 0.001 0.000 0.226 228 G C -0.168 174.605 174.900 -0.212 0.000 0.992 228 G CA 0.087 45.118 45.100 -0.115 0.000 0.632 228 G HN 0.796 nan 8.290 nan 0.000 0.511 229 W N 1.097 122.354 121.300 -0.071 0.000 2.331 229 W HA 0.698 5.358 4.660 0.001 0.000 0.306 229 W C 0.554 177.074 176.519 0.002 0.000 1.162 229 W CA -1.253 56.046 57.345 -0.077 0.000 1.232 229 W CB 0.360 29.744 29.460 -0.128 0.000 1.235 229 W HN 0.173 nan 8.180 nan 0.000 0.479 230 F N 5.628 125.607 119.950 0.049 0.000 2.484 230 F HA 0.394 4.922 4.527 0.001 0.000 0.360 230 F C -0.236 175.616 175.800 0.086 0.000 1.101 230 F CA -0.253 57.772 58.000 0.042 0.000 1.251 230 F CB 0.331 39.332 39.000 0.003 0.000 1.132 230 F HN 0.209 nan 8.300 nan 0.000 0.570 231 I N 5.419 125.900 120.570 -0.147 0.000 2.619 231 I HA 0.722 4.893 4.170 0.001 0.000 0.292 231 I C -1.508 174.511 176.117 -0.163 0.000 1.100 231 I CA -0.451 60.864 61.300 0.025 0.000 1.043 231 I CB 1.726 39.737 38.000 0.019 0.000 1.239 231 I HN 0.713 nan 8.210 nan 0.000 0.420 232 A N 4.798 127.693 122.820 0.125 0.000 2.475 232 A HA 0.884 5.204 4.320 0.001 0.000 0.301 232 A C -1.689 175.963 177.584 0.113 0.000 1.059 232 A CA -0.210 51.888 52.037 0.102 0.000 0.710 232 A CB 1.332 20.477 19.000 0.241 0.000 1.288 232 A HN 0.863 nan 8.150 nan 0.000 0.408 233 D N -0.306 120.136 120.400 0.071 0.000 2.653 233 D HA 0.602 5.242 4.640 0.001 0.000 0.258 233 D C -1.071 175.251 176.300 0.036 0.000 1.252 233 D CA -0.609 53.422 54.000 0.051 0.000 0.777 233 D CB 1.129 41.946 40.800 0.028 0.000 1.339 233 D HN 0.427 nan 8.370 nan 0.000 0.422 234 K N 0.278 120.690 120.400 0.020 0.000 2.507 234 K HA 0.606 4.927 4.320 0.001 0.000 0.251 234 K C -1.104 175.493 176.600 -0.005 0.000 0.943 234 K CA -0.345 55.945 56.287 0.005 0.000 0.794 234 K CB 1.837 34.339 32.500 0.004 0.000 1.188 234 K HN 0.674 nan 8.250 nan 0.000 0.428 235 T N -0.246 114.303 114.554 -0.008 0.000 2.923 235 T HA 0.891 5.242 4.350 0.001 0.000 0.281 235 T C 0.220 174.930 174.700 0.017 0.000 0.995 235 T CA -0.719 61.377 62.100 -0.007 0.000 0.985 235 T CB 1.658 70.517 68.868 -0.015 0.000 1.114 235 T HN 0.596 nan 8.240 nan 0.000 0.548 236 G N -1.066 107.756 108.800 0.036 0.000 2.718 236 G HA2 0.732 4.693 3.960 0.001 0.000 0.295 236 G HA3 0.732 4.693 3.960 0.001 0.000 0.295 236 G C -1.659 173.273 174.900 0.054 0.000 1.421 236 G CA -0.641 44.499 45.100 0.066 0.000 0.902 236 G HN 1.116 nan 8.290 nan 0.000 0.501 237 A N -0.396 122.444 122.820 0.033 0.000 2.488 237 A HA 0.998 5.318 4.320 0.001 0.000 0.298 237 A C 0.001 177.594 177.584 0.015 0.000 1.044 237 A CA 0.048 52.094 52.037 0.016 0.000 0.693 237 A CB 1.884 20.864 19.000 -0.033 0.000 1.272 237 A HN 2.037 nan 8.150 nan 0.000 0.402 241 R N -0.032 120.486 120.500 0.030 0.000 3.641 241 R HA -0.266 4.075 4.340 0.001 0.000 0.286 241 R C 0.736 177.061 176.300 0.041 0.000 1.153 241 R CA 1.083 57.202 56.100 0.031 0.000 0.775 241 R CB -1.814 28.500 30.300 0.024 0.000 1.215 241 R HN 1.026 nan 8.270 nan 0.000 0.474 242 G N -2.094 106.732 108.800 0.043 0.000 2.176 242 G HA2 -0.303 3.658 3.960 0.001 0.000 0.253 242 G HA3 -0.303 3.658 3.960 0.001 0.000 0.253 242 G C 0.322 175.265 174.900 0.073 0.000 0.979 242 G CA 0.178 45.310 45.100 0.053 0.000 0.641 242 G HN 0.937 nan 8.290 nan 0.000 0.530 243 A N 0.267 123.133 122.820 0.077 0.000 2.546 243 A HA 0.612 4.932 4.320 0.001 0.000 0.243 243 A C 0.819 178.466 177.584 0.105 0.000 1.063 243 A CA 0.951 53.053 52.037 0.110 0.000 0.757 243 A CB 0.321 19.379 19.000 0.097 0.000 0.991 243 A HN 0.698 nan 8.150 nan 0.000 0.503 244 R N 0.864 121.448 120.500 0.141 0.000 2.634 244 R HA 0.596 4.937 4.340 0.001 0.000 0.263 244 R C -0.591 175.789 176.300 0.135 0.000 1.060 244 R CA 0.318 56.482 56.100 0.106 0.000 0.898 244 R CB 2.036 32.372 30.300 0.061 0.000 1.253 244 R HN 1.395 nan 8.270 nan 0.000 0.461 245 G N 1.707 110.557 108.800 0.084 0.000 2.623 245 G HA2 0.620 4.580 3.960 0.001 0.000 0.290 245 G HA3 0.620 4.580 3.960 0.001 0.000 0.290 245 G C -1.813 173.018 174.900 -0.116 0.000 1.437 245 G CA -0.523 44.554 45.100 -0.038 0.000 0.798 245 G HN 0.493 nan 8.290 nan 0.000 0.488 246 I N 0.078 120.485 120.570 -0.271 0.000 2.722 246 I HA 0.611 4.782 4.170 0.001 0.000 0.292 246 I C -1.028 174.943 176.117 -0.243 0.000 1.267 246 I CA -1.160 60.033 61.300 -0.179 0.000 1.036 246 I CB 2.258 40.194 38.000 -0.106 0.000 1.281 246 I HN 0.650 nan 8.210 nan 0.000 0.423 247 V N 4.220 124.060 119.914 -0.124 0.000 2.495 247 V HA 1.037 5.158 4.120 0.001 0.000 0.298 247 V C -0.417 175.675 176.094 -0.003 0.000 1.031 247 V CA -0.036 62.222 62.300 -0.070 0.000 0.871 247 V CB 0.948 32.763 31.823 -0.014 0.000 0.988 247 V HN 0.945 nan 8.190 nan 0.000 0.432 248 A N 4.969 127.803 122.820 0.024 0.000 2.587 248 A HA 0.906 5.226 4.320 0.001 0.000 0.293 248 A C -1.234 176.421 177.584 0.118 0.000 1.087 248 A CA -0.875 51.207 52.037 0.076 0.000 0.692 248 A CB 1.839 20.881 19.000 0.070 0.000 1.291 248 A HN 1.012 nan 8.150 nan 0.000 0.407 249 L N 1.129 122.462 121.223 0.182 0.000 2.322 249 L HA 0.773 5.114 4.340 0.001 0.000 0.281 249 L C -0.977 176.083 176.870 0.317 0.000 1.014 249 L CA -0.767 54.198 54.840 0.209 0.000 0.815 249 L CB 1.607 43.787 42.059 0.203 0.000 1.247 249 L HN 0.679 nan 8.230 nan 0.000 0.421 250 L N 2.307 123.703 121.223 0.288 0.000 2.472 250 L HA 0.990 5.331 4.340 0.001 0.000 0.260 250 L C -0.604 176.464 176.870 0.330 0.000 0.963 250 L CA 0.147 55.205 54.840 0.363 0.000 0.829 250 L CB 2.342 44.615 42.059 0.357 0.000 1.348 250 L HN 0.622 nan 8.230 nan 0.000 0.408 251 G N 3.176 112.104 108.800 0.213 0.000 2.387 251 G HA2 0.507 4.467 3.960 0.001 0.000 0.294 251 G HA3 0.507 4.467 3.960 0.001 0.000 0.294 251 G C -3.472 171.078 174.900 -0.583 0.000 1.509 251 G CA -0.600 44.417 45.100 -0.137 0.000 0.806 251 G HN 0.486 nan 8.290 nan 0.000 0.546 255 N N 0.967 119.596 118.700 -0.119 0.000 2.735 255 N HA -0.200 4.541 4.740 0.001 0.000 0.248 255 N C -0.258 175.333 175.510 0.134 0.000 1.083 255 N CA 1.211 54.298 53.050 0.061 0.000 0.703 255 N CB -0.561 37.952 38.487 0.043 0.000 1.005 255 N HN 0.566 nan 8.380 nan 0.000 0.550 256 K N 0.095 120.480 120.400 -0.026 0.000 2.316 256 K HA 0.595 4.915 4.320 0.001 0.000 0.251 256 K C -0.341 175.935 176.600 -0.541 0.000 0.934 256 K CA -0.472 55.683 56.287 -0.220 0.000 0.802 256 K CB 1.247 33.655 32.500 -0.154 0.000 1.171 256 K HN 0.043 nan 8.250 nan 0.000 0.426 257 A N 3.765 125.970 122.820 -1.025 0.000 3.026 257 A HA 0.041 4.361 4.320 0.001 0.000 0.272 257 A C 0.865 178.261 177.584 -0.313 0.000 1.782 257 A CA 0.035 51.487 52.037 -0.974 0.000 1.451 257 A CB -0.516 17.858 19.000 -1.044 0.000 1.081 257 A HN 1.016 nan 8.150 nan 0.000 0.611 258 E N 1.423 121.562 120.200 -0.102 0.000 2.076 258 E HA -0.024 4.326 4.350 0.001 0.000 0.190 258 E C 0.477 177.135 176.600 0.097 0.000 0.979 258 E CA 0.689 57.121 56.400 0.053 0.000 0.807 258 E CB 0.170 30.007 29.700 0.228 0.000 0.761 258 E HN 0.713 nan 8.360 nan 0.000 0.454 259 R N 0.174 120.780 120.500 0.178 0.000 2.744 259 R HA 0.441 4.781 4.340 0.001 0.000 0.279 259 R C -0.884 175.491 176.300 0.125 0.000 0.977 259 R CA -0.743 55.439 56.100 0.137 0.000 0.906 259 R CB 1.943 32.330 30.300 0.146 0.000 1.197 259 R HN 0.011 nan 8.270 nan 0.000 0.463 260 I N 2.394 123.007 120.570 0.072 0.000 2.416 260 I HA 0.178 4.348 4.170 0.001 0.000 0.288 260 I C -0.306 175.850 176.117 0.065 0.000 1.051 260 I CA -0.427 60.914 61.300 0.068 0.000 1.375 260 I CB 1.250 39.277 38.000 0.045 0.000 1.407 260 I HN 0.150 nan 8.210 nan 0.000 0.516 261 V N 7.486 127.442 119.914 0.070 0.000 2.444 261 V HA 0.392 4.512 4.120 0.001 0.000 0.294 261 V C -0.223 175.862 176.094 -0.015 0.000 1.022 261 V CA -0.651 61.675 62.300 0.042 0.000 0.850 261 V CB 1.988 33.861 31.823 0.083 0.000 0.992 261 V HN 0.374 nan 8.190 nan 0.000 0.426 262 V N 6.612 126.494 119.914 -0.054 0.000 2.448 262 V HA 0.585 4.705 4.120 0.001 0.000 0.295 262 V C -0.412 175.548 176.094 -0.224 0.000 1.025 262 V CA -0.353 61.851 62.300 -0.159 0.000 0.859 262 V CB 1.818 33.583 31.823 -0.097 0.000 0.988 262 V HN 0.718 nan 8.190 nan 0.000 0.431 263 I N 5.223 125.572 120.570 -0.369 0.000 2.499 263 I HA 0.513 4.683 4.170 0.001 0.000 0.288 263 I C -1.340 174.471 176.117 -0.510 0.000 1.048 263 I CA -0.502 60.607 61.300 -0.319 0.000 1.062 263 I CB 2.042 39.939 38.000 -0.171 0.000 1.238 263 I HN 0.488 nan 8.210 nan 0.000 0.426 264 Y N 5.811 125.939 120.300 -0.286 0.000 2.446 264 Y HA 0.682 5.233 4.550 0.001 0.000 0.345 264 Y C -0.423 175.346 175.900 -0.218 0.000 0.984 264 Y CA -0.889 57.037 58.100 -0.290 0.000 1.058 264 Y CB 2.115 40.275 38.460 -0.501 0.000 1.220 264 Y HN 0.255 nan 8.280 nan 0.000 0.455 265 L N 4.014 125.347 121.223 0.185 0.000 2.346 265 L HA 0.780 5.121 4.340 0.001 0.000 0.274 265 L C -0.685 176.378 176.870 0.322 0.000 1.007 265 L CA -1.018 53.960 54.840 0.230 0.000 0.818 265 L CB 2.264 44.405 42.059 0.137 0.000 1.284 265 L HN 0.689 nan 8.230 nan 0.000 0.424 266 R N 0.103 120.799 120.500 0.326 0.000 2.739 266 R HA 0.425 4.765 4.340 0.001 0.000 0.271 266 R C -1.387 174.991 176.300 0.130 0.000 1.010 266 R CA -0.832 55.395 56.100 0.213 0.000 0.897 266 R CB 1.549 31.960 30.300 0.185 0.000 1.236 266 R HN 0.591 nan 8.270 nan 0.000 0.466 267 D N 0.275 120.721 120.400 0.077 0.000 2.699 267 D HA -0.161 4.480 4.640 0.001 0.000 0.239 267 D C -0.945 175.389 176.300 0.057 0.000 1.136 267 D CA 1.969 55.998 54.000 0.049 0.000 0.668 267 D CB -0.680 40.135 40.800 0.025 0.000 1.060 267 D HN 0.657 nan 8.370 nan 0.000 0.429 268 T N -0.707 113.884 114.554 0.062 0.000 2.863 268 T HA 0.513 4.864 4.350 0.001 0.000 0.285 268 T C -2.064 172.661 174.700 0.042 0.000 1.009 268 T CA -1.707 60.426 62.100 0.055 0.000 0.989 268 T CB 2.341 71.248 68.868 0.064 0.000 1.004 268 T HN -0.232 nan 8.240 nan 0.000 0.455 269 P HA 0.288 nan 4.420 nan 0.000 0.257 269 P C 0.282 177.597 177.300 0.025 0.000 1.281 269 P CA -0.185 62.931 63.100 0.027 0.000 0.826 269 P CB -0.158 31.555 31.700 0.023 0.000 1.237 270 A N 1.098 123.935 122.820 0.028 0.000 2.425 270 A HA 0.385 4.705 4.320 0.001 0.000 0.242 270 A C 0.857 178.453 177.584 0.021 0.000 1.077 270 A CA -0.102 51.949 52.037 0.023 0.000 0.781 270 A CB -0.139 18.875 19.000 0.024 0.000 1.020 270 A HN 0.315 nan 8.150 nan 0.000 0.494 271 S N 1.570 117.280 115.700 0.016 0.000 2.566 271 S HA 0.090 4.560 4.470 0.001 0.000 0.280 271 S C 1.054 175.662 174.600 0.013 0.000 1.343 271 S CA 0.457 58.665 58.200 0.014 0.000 1.036 271 S CB 0.128 63.334 63.200 0.010 0.000 0.866 271 S HN 0.889 nan 8.310 nan 0.000 0.526 272 M N 2.778 122.385 119.600 0.012 0.000 2.106 272 M HA -0.067 4.413 4.480 0.001 0.000 0.259 272 M C 2.096 178.399 176.300 0.004 0.000 1.068 272 M CA 2.227 57.532 55.300 0.008 0.000 1.100 272 M CB -1.603 31.000 32.600 0.005 0.000 1.351 272 M HN 0.949 nan 8.290 nan 0.000 0.404 273 A N -0.627 122.195 122.820 0.003 0.000 1.883 273 A HA -0.244 4.077 4.320 0.001 0.000 0.217 273 A C 2.170 179.753 177.584 -0.001 0.000 1.186 273 A CA 2.114 54.151 52.037 -0.000 0.000 0.624 273 A CB -1.040 17.960 19.000 0.000 0.000 0.822 273 A HN 0.718 nan 8.150 nan 0.000 0.444 274 E N -0.431 119.771 120.200 0.002 0.000 2.072 274 E HA -0.197 4.154 4.350 0.001 0.000 0.191 274 E C 2.261 178.862 176.600 0.002 0.000 0.985 274 E CA 0.940 57.341 56.400 0.001 0.000 0.801 274 E CB -0.105 29.598 29.700 0.005 0.000 0.750 274 E HN 0.587 nan 8.360 nan 0.000 0.452 275 R N 0.286 120.791 120.500 0.007 0.000 2.091 275 R HA -0.133 4.208 4.340 0.001 0.000 0.238 275 R C 2.221 178.520 176.300 -0.001 0.000 1.136 275 R CA 1.586 57.693 56.100 0.010 0.000 0.959 275 R CB -0.299 30.013 30.300 0.020 0.000 0.856 275 R HN 0.210 nan 8.270 nan 0.000 0.437 276 N N 0.881 119.578 118.700 -0.005 0.000 2.069 276 N HA -0.178 4.563 4.740 0.001 0.000 0.191 276 N C 1.748 177.246 175.510 -0.019 0.000 1.031 276 N CA 1.362 54.404 53.050 -0.013 0.000 0.852 276 N CB -0.241 38.238 38.487 -0.013 0.000 1.018 276 N HN 0.357 nan 8.380 nan 0.000 0.423 277 Q N 0.151 119.941 119.800 -0.016 0.000 2.124 277 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 277 Q C 1.838 177.823 176.000 -0.025 0.000 0.977 277 Q CA 0.895 56.685 55.803 -0.021 0.000 0.850 277 Q CB 0.019 28.747 28.738 -0.017 0.000 0.901 277 Q HN 0.402 nan 8.270 nan 0.000 0.429 278 Q N 0.310 120.098 119.800 -0.020 0.000 2.079 278 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 278 Q C 2.151 178.131 176.000 -0.032 0.000 0.974 278 Q CA 1.031 56.820 55.803 -0.024 0.000 0.840 278 Q CB -0.094 28.636 28.738 -0.014 0.000 0.898 278 Q HN 0.473 nan 8.270 nan 0.000 0.430 279 I N 0.802 121.354 120.570 -0.030 0.000 2.226 279 I HA -0.261 3.909 4.170 0.001 0.000 0.245 279 I C 2.373 178.463 176.117 -0.044 0.000 1.100 279 I CA 1.052 62.329 61.300 -0.039 0.000 1.374 279 I CB -0.428 37.548 38.000 -0.040 0.000 1.057 279 I HN 0.061 nan 8.210 nan 0.000 0.413 280 A N 0.917 123.711 122.820 -0.043 0.000 1.933 280 A HA -0.142 4.179 4.320 0.001 0.000 0.218 280 A C 2.432 179.982 177.584 -0.057 0.000 1.175 280 A CA 1.922 53.927 52.037 -0.052 0.000 0.628 280 A CB -1.398 17.573 19.000 -0.049 0.000 0.814 280 A HN 0.473 nan 8.150 nan 0.000 0.444 281 G N -0.013 108.759 108.800 -0.048 0.000 2.422 281 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 281 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 281 G C 1.507 176.379 174.900 -0.046 0.000 1.146 281 G CA 1.092 46.164 45.100 -0.046 0.000 0.769 281 G HN 0.491 nan 8.290 nan 0.000 0.547 282 I N 1.293 121.833 120.570 -0.049 0.000 2.226 282 I HA -0.085 4.085 4.170 0.001 0.000 0.245 282 I C 3.087 179.186 176.117 -0.030 0.000 1.100 282 I CA 0.981 62.253 61.300 -0.046 0.000 1.374 282 I CB -0.467 37.501 38.000 -0.054 0.000 1.057 282 I HN 0.234 nan 8.210 nan 0.000 0.413 283 G N 0.604 109.379 108.800 -0.042 0.000 2.440 283 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 283 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 283 G C 1.870 176.712 174.900 -0.098 0.000 1.154 283 G CA 0.900 45.965 45.100 -0.059 0.000 0.767 283 G HN 0.498 nan 8.290 nan 0.000 0.552 284 A N 1.160 123.923 122.820 -0.095 0.000 1.902 284 A HA 0.228 4.548 4.320 0.001 0.000 0.217 284 A C 2.829 180.394 177.584 -0.031 0.000 1.181 284 A CA 2.356 54.331 52.037 -0.104 0.000 0.623 284 A CB -0.806 18.147 19.000 -0.078 0.000 0.818 284 A HN 0.842 nan 8.150 nan 0.000 0.443 285 A N -0.307 122.530 122.820 0.027 0.000 1.902 285 A HA -0.033 4.287 4.320 0.001 0.000 0.217 285 A C 2.172 179.885 177.584 0.216 0.000 1.181 285 A CA 1.478 53.600 52.037 0.142 0.000 0.623 285 A CB -0.587 18.441 19.000 0.046 0.000 0.818 285 A HN 0.479 nan 8.150 nan 0.000 0.443 286 L N -0.736 120.568 121.223 0.135 0.000 2.017 286 L HA -0.186 4.155 4.340 0.001 0.000 0.208 286 L C 2.496 179.574 176.870 0.347 0.000 1.073 286 L CA 1.363 56.353 54.840 0.250 0.000 0.745 286 L CB -0.519 41.700 42.059 0.267 0.000 0.894 286 L HN 0.364 nan 8.230 nan 0.000 0.432 287 I N -0.310 120.266 120.570 0.011 0.000 2.226 287 I HA -0.282 3.889 4.170 0.001 0.000 0.245 287 I C 2.311 178.431 176.117 0.006 0.000 1.100 287 I CA 1.439 62.556 61.300 -0.304 0.000 1.374 287 I CB -0.196 37.348 38.000 -0.759 0.000 1.057 287 I HN 0.279 nan 8.210 nan 0.000 0.413 288 E N -0.593 119.590 120.200 -0.028 0.000 2.358 288 E HA -0.071 4.279 4.350 0.001 0.000 0.195 288 E C 0.254 176.657 176.600 -0.328 0.000 1.010 288 E CA 0.590 56.884 56.400 -0.176 0.000 0.856 288 E CB 0.175 29.704 29.700 -0.285 0.000 0.795 288 E HN 0.569 nan 8.360 nan 0.000 0.504 289 H N -1.248 117.922 119.070 0.166 0.000 2.535 289 H HA 0.023 4.580 4.556 0.001 0.000 0.232 289 H C 0.003 175.467 175.328 0.228 0.000 1.405 289 H CA -0.339 55.802 56.048 0.155 0.000 1.224 289 H CB -0.208 29.600 29.762 0.076 0.000 1.763 289 H HN 0.319 nan 8.280 nan 0.000 0.529 290 W N 1.719 123.116 121.300 0.163 0.000 2.523 290 W HA 0.002 4.662 4.660 0.001 0.000 0.278 290 W C -0.119 176.474 176.519 0.124 0.000 1.236 290 W CA 0.576 58.031 57.345 0.183 0.000 1.306 290 W CB 0.690 30.327 29.460 0.296 0.000 1.101 290 W HN 0.241 nan 8.180 nan 0.000 0.577 291 Q N 2.489 122.409 119.800 0.199 0.000 2.402 291 Q HA 0.248 4.588 4.340 0.001 0.000 0.238 291 Q C -0.537 175.468 176.000 0.008 0.000 1.126 291 Q CA 0.658 56.509 55.803 0.080 0.000 0.904 291 Q CB 0.914 29.723 28.738 0.118 0.000 1.357 291 Q HN 0.277 nan 8.270 nan 0.000 0.491 292 R N 0.000 120.454 120.500 -0.076 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.061 56.100 -0.066 0.000 0.921 292 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535