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 3oex_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.013 0.000 0.988 2 K CA 0.000 56.294 56.287 0.011 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 T N -1.624 112.936 114.554 0.009 0.000 2.937 3 T HA 0.670 5.019 4.350 -0.002 0.000 0.283 3 T C -0.475 174.231 174.700 0.010 0.000 1.012 3 T CA -0.776 61.330 62.100 0.011 0.000 0.997 3 T CB 1.526 70.398 68.868 0.008 0.000 1.136 3 T HN 0.347 nan 8.240 nan 0.000 0.551 4 V N 1.245 121.168 119.914 0.014 0.000 2.483 4 V HA 0.490 4.608 4.120 -0.002 0.000 0.297 4 V C -0.154 175.949 176.094 0.014 0.000 1.027 4 V CA -0.721 61.589 62.300 0.016 0.000 0.855 4 V CB 1.726 33.567 31.823 0.029 0.000 0.995 4 V HN 1.140 nan 8.190 nan 0.000 0.424 5 T N 4.640 119.199 114.554 0.009 0.000 2.771 5 T HA 0.580 4.929 4.350 -0.002 0.000 0.281 5 T C -0.363 174.346 174.700 0.014 0.000 0.982 5 T CA -0.333 61.772 62.100 0.008 0.000 0.978 5 T CB 1.415 70.284 68.868 0.002 0.000 0.930 5 T HN 0.361 nan 8.240 nan 0.000 0.447 6 V N 6.034 125.959 119.914 0.018 0.000 2.376 6 V HA 0.513 4.632 4.120 -0.002 0.000 0.287 6 V C 0.729 176.835 176.094 0.019 0.000 1.015 6 V CA -0.809 61.507 62.300 0.026 0.000 0.834 6 V CB 0.695 32.541 31.823 0.038 0.000 1.001 6 V HN 0.936 nan 8.190 nan 0.000 0.428 7 R N 2.820 123.329 120.500 0.016 0.000 3.982 7 R HA -0.220 4.119 4.340 -0.002 0.000 0.360 7 R C 0.709 177.011 176.300 0.003 0.000 0.241 7 R CA 1.708 57.813 56.100 0.010 0.000 1.177 7 R CB -0.999 29.308 30.300 0.012 0.000 1.024 7 R HN 0.918 nan 8.270 nan 0.000 0.550 8 D N 1.401 121.800 120.400 -0.002 0.000 2.349 8 D HA 0.124 4.763 4.640 -0.002 0.000 0.214 8 D C 0.507 176.801 176.300 -0.009 0.000 1.063 8 D CA 0.053 54.049 54.000 -0.007 0.000 0.847 8 D CB -0.051 40.742 40.800 -0.012 0.000 0.933 8 D HN 0.135 nan 8.370 nan 0.000 0.513 9 L N 1.414 122.634 121.223 -0.005 0.000 2.290 9 L HA 0.285 4.623 4.340 -0.002 0.000 0.284 9 L C -0.751 176.118 176.870 -0.002 0.000 1.078 9 L CA -0.556 54.280 54.840 -0.007 0.000 0.815 9 L CB 1.521 43.580 42.059 -0.001 0.000 1.162 9 L HN -0.190 nan 8.230 nan 0.000 0.435 10 V N 6.474 126.384 119.914 -0.007 0.000 2.311 10 V HA 0.328 4.447 4.120 -0.002 0.000 0.275 10 V C -0.109 175.982 176.094 -0.003 0.000 1.022 10 V CA -0.717 61.581 62.300 -0.004 0.000 0.830 10 V CB 1.336 33.155 31.823 -0.006 0.000 1.012 10 V HN 0.504 nan 8.190 nan 0.000 0.452 11 V N 4.449 124.366 119.914 0.005 0.000 2.465 11 V HA 0.718 4.837 4.120 -0.002 0.000 0.279 11 V C 1.228 177.329 176.094 0.012 0.000 1.045 11 V CA 0.886 63.191 62.300 0.008 0.000 0.938 11 V CB 0.663 32.497 31.823 0.018 0.000 0.986 11 V HN 1.147 nan 8.190 nan 0.000 0.467 12 G N 3.765 112.572 108.800 0.011 0.000 2.184 12 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.206 12 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.206 12 G C 0.009 174.916 174.900 0.013 0.000 0.995 12 G CA 0.154 45.264 45.100 0.016 0.000 0.651 12 G HN 0.783 nan 8.290 nan 0.000 0.511 13 E N 0.081 120.284 120.200 0.005 0.000 2.238 13 E HA 0.547 4.896 4.350 -0.002 0.000 0.267 13 E C 1.029 177.625 176.600 -0.007 0.000 0.887 13 E CA 0.206 56.609 56.400 0.006 0.000 0.769 13 E CB 1.366 31.068 29.700 0.003 0.000 1.187 13 E HN 1.571 nan 8.360 nan 0.000 0.416 14 G N 2.556 111.365 108.800 0.015 0.000 2.552 14 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.265 14 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.265 14 G C 0.088 174.946 174.900 -0.070 0.000 1.234 14 G CA -0.172 44.926 45.100 -0.004 0.000 0.944 14 G HN 1.035 nan 8.290 nan 0.000 0.568 15 A N 1.556 124.202 122.820 -0.289 0.000 2.407 15 A HA 0.656 4.974 4.320 -0.002 0.000 0.248 15 A C -1.489 176.036 177.584 -0.099 0.000 1.082 15 A CA -0.035 51.874 52.037 -0.213 0.000 0.785 15 A CB -0.086 18.694 19.000 -0.368 0.000 1.020 15 A HN 0.656 nan 8.150 nan 0.000 0.489 16 P HA 0.095 nan 4.420 nan 0.000 0.267 16 P C -0.516 176.766 177.300 -0.030 0.000 1.200 16 P CA 0.092 63.182 63.100 -0.016 0.000 0.772 16 P CB 0.369 32.077 31.700 0.013 0.000 0.855 17 K N 2.453 122.838 120.400 -0.025 0.000 2.144 17 K HA 0.417 4.736 4.320 -0.002 0.000 0.270 17 K C 0.254 176.832 176.600 -0.037 0.000 1.005 17 K CA -0.491 55.778 56.287 -0.030 0.000 0.932 17 K CB 0.748 33.233 32.500 -0.025 0.000 1.021 17 K HN 0.438 nan 8.250 nan 0.000 0.462 18 I N 3.823 124.378 120.570 -0.025 0.000 2.331 18 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 18 I C 0.142 176.221 176.117 -0.063 0.000 0.998 18 I CA -0.554 60.728 61.300 -0.031 0.000 1.267 18 I CB 0.659 38.675 38.000 0.027 0.000 1.386 18 I HN 0.265 nan 8.210 nan 0.000 0.476 19 I N 7.065 127.476 120.570 -0.267 0.000 2.493 19 I HA 0.485 4.654 4.170 -0.002 0.000 0.298 19 I C -0.339 175.543 176.117 -0.391 0.000 0.998 19 I CA -0.958 60.082 61.300 -0.434 0.000 1.137 19 I CB 1.931 39.340 38.000 -0.986 0.000 1.310 19 I HN 0.272 nan 8.210 nan 0.000 0.445 20 V N 1.238 120.970 119.914 -0.304 0.000 2.823 20 V HA 0.622 4.741 4.120 -0.002 0.000 0.312 20 V C -0.258 175.808 176.094 -0.048 0.000 1.072 20 V CA -0.523 61.653 62.300 -0.207 0.000 0.937 20 V CB 1.691 33.234 31.823 -0.467 0.000 1.013 20 V HN 0.687 nan 8.190 nan 0.000 0.430 21 S N 3.743 119.518 115.700 0.126 0.000 2.462 21 S HA 0.689 5.158 4.470 -0.002 0.000 0.294 21 S C -0.486 174.230 174.600 0.194 0.000 1.144 21 S CA -0.444 57.856 58.200 0.166 0.000 1.088 21 S CB 1.268 64.563 63.200 0.157 0.000 1.009 21 S HN 0.898 nan 8.310 nan 0.000 0.484 22 L N 4.352 125.642 121.223 0.112 0.000 2.282 22 L HA 0.623 4.962 4.340 -0.002 0.000 0.288 22 L C -1.138 175.745 176.870 0.022 0.000 1.033 22 L CA -0.445 54.359 54.840 -0.061 0.000 0.807 22 L CB 0.687 42.613 42.059 -0.223 0.000 1.209 22 L HN 0.654 nan 8.230 nan 0.000 0.423 23 M N 5.096 124.646 119.600 -0.082 0.000 2.197 23 M HA 0.632 5.111 4.480 -0.002 0.000 0.301 23 M C -0.323 175.976 176.300 -0.001 0.000 0.987 23 M CA -0.405 54.807 55.300 -0.146 0.000 0.921 23 M CB 2.057 34.349 32.600 -0.515 0.000 1.569 23 M HN 0.675 nan 8.290 nan 0.000 0.431 24 G N 1.827 110.732 108.800 0.175 0.000 2.759 24 G HA2 0.401 4.360 3.960 -0.002 0.000 0.297 24 G HA3 0.401 4.360 3.960 -0.002 0.000 0.297 24 G C -0.444 174.654 174.900 0.329 0.000 1.434 24 G CA -0.617 44.605 45.100 0.203 0.000 0.980 24 G HN 0.749 nan 8.290 nan 0.000 0.531 25 K N -0.384 120.135 120.400 0.199 0.000 2.137 25 K HA 0.087 4.406 4.320 -0.002 0.000 0.202 25 K C 1.537 178.110 176.600 -0.046 0.000 1.052 25 K CA 1.402 57.743 56.287 0.091 0.000 0.961 25 K CB 0.134 32.645 32.500 0.018 0.000 0.741 25 K HN 0.655 nan 8.250 nan 0.000 0.452 26 T N -2.794 111.802 114.554 0.071 0.000 2.927 26 T HA 0.356 4.705 4.350 -0.002 0.000 0.286 26 T C 1.264 176.154 174.700 0.317 0.000 1.040 26 T CA -0.823 61.317 62.100 0.066 0.000 1.010 26 T CB 1.142 70.026 68.868 0.027 0.000 1.177 26 T HN -0.106 nan 8.240 nan 0.000 0.546 27 I N 0.481 121.236 120.570 0.309 0.000 2.226 27 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 27 I C 2.723 178.901 176.117 0.102 0.000 1.100 27 I CA 1.418 62.858 61.300 0.234 0.000 1.374 27 I CB -0.634 37.470 38.000 0.174 0.000 1.057 27 I HN 0.759 nan 8.210 nan 0.000 0.413 28 T N 0.019 114.619 114.554 0.077 0.000 2.777 28 T HA -0.158 4.191 4.350 -0.002 0.000 0.266 28 T C 1.499 176.217 174.700 0.030 0.000 1.040 28 T CA 1.408 63.531 62.100 0.038 0.000 1.141 28 T CB -0.289 68.596 68.868 0.029 0.000 0.868 28 T HN 0.318 nan 8.240 nan 0.000 0.444 29 D N 0.904 121.336 120.400 0.053 0.000 2.117 29 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 29 D C 2.283 178.591 176.300 0.013 0.000 0.987 29 D CA 0.684 54.709 54.000 0.042 0.000 0.829 29 D CB -0.513 40.331 40.800 0.074 0.000 0.961 29 D HN 0.198 nan 8.370 nan 0.000 0.460 30 V N 1.228 121.162 119.914 0.035 0.000 2.343 30 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 30 V C 2.365 178.377 176.094 -0.138 0.000 1.051 30 V CA 1.600 63.857 62.300 -0.072 0.000 1.036 30 V CB -0.315 31.442 31.823 -0.111 0.000 0.654 30 V HN 0.174 nan 8.190 nan 0.000 0.451 31 K N -0.219 120.129 120.400 -0.086 0.000 2.057 31 K HA -0.165 4.153 4.320 -0.002 0.000 0.207 31 K C 2.511 179.070 176.600 -0.067 0.000 1.049 31 K CA 1.624 57.862 56.287 -0.082 0.000 0.931 31 K CB -0.414 32.058 32.500 -0.046 0.000 0.714 31 K HN 0.392 nan 8.250 nan 0.000 0.440 32 S N 1.027 116.700 115.700 -0.045 0.000 2.359 32 S HA -0.175 4.293 4.470 -0.002 0.000 0.224 32 S C 1.842 176.411 174.600 -0.052 0.000 1.035 32 S CA 1.334 59.516 58.200 -0.029 0.000 1.018 32 S CB -0.111 63.084 63.200 -0.009 0.000 0.876 32 S HN 0.204 nan 8.310 nan 0.000 0.448 33 E N 1.268 121.399 120.200 -0.115 0.000 2.051 33 E HA -0.060 4.288 4.350 -0.002 0.000 0.192 33 E C 2.439 178.835 176.600 -0.340 0.000 0.991 33 E CA 1.169 57.424 56.400 -0.241 0.000 0.799 33 E CB -0.821 28.658 29.700 -0.368 0.000 0.748 33 E HN 0.607 nan 8.360 nan 0.000 0.449 34 A N 1.364 124.014 122.820 -0.283 0.000 1.908 34 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 34 A C 2.420 179.991 177.584 -0.021 0.000 1.181 34 A CA 1.184 53.107 52.037 -0.191 0.000 0.627 34 A CB -0.769 18.130 19.000 -0.168 0.000 0.818 34 A HN 0.170 nan 8.150 nan 0.000 0.445 35 L N -0.837 120.376 121.223 -0.016 0.000 2.046 35 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 35 L C 3.064 179.987 176.870 0.088 0.000 1.077 35 L CA 1.110 55.969 54.840 0.033 0.000 0.747 35 L CB -0.479 41.589 42.059 0.015 0.000 0.896 35 L HN 0.433 nan 8.230 nan 0.000 0.432 36 A N -1.084 121.801 122.820 0.110 0.000 1.969 36 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 36 A C 1.978 179.753 177.584 0.318 0.000 1.169 36 A CA 1.263 53.411 52.037 0.185 0.000 0.635 36 A CB -0.657 18.460 19.000 0.194 0.000 0.810 36 A HN 0.371 nan 8.150 nan 0.000 0.445 37 Y N -0.108 120.234 120.300 0.070 0.000 2.516 37 Y HA 0.012 4.561 4.550 -0.002 0.000 0.291 37 Y C 2.356 178.390 175.900 0.223 0.000 1.131 37 Y CA 0.179 58.368 58.100 0.148 0.000 1.281 37 Y CB -0.452 38.070 38.460 0.102 0.000 1.013 37 Y HN 0.266 nan 8.280 nan 0.000 0.554 38 R N 0.285 120.951 120.500 0.276 0.000 2.119 38 R HA -0.202 4.137 4.340 -0.002 0.000 0.246 38 R C 1.490 177.845 176.300 0.092 0.000 1.146 38 R CA 1.695 57.889 56.100 0.157 0.000 0.962 38 R CB -0.075 30.277 30.300 0.088 0.000 0.863 38 R HN 0.355 nan 8.270 nan 0.000 0.442 39 E N -0.248 120.007 120.200 0.092 0.000 2.385 39 E HA 0.085 4.434 4.350 -0.002 0.000 0.194 39 E C 0.470 177.088 176.600 0.030 0.000 1.013 39 E CA 0.177 56.601 56.400 0.040 0.000 0.866 39 E CB 0.055 29.778 29.700 0.038 0.000 0.832 39 E HN 0.225 nan 8.360 nan 0.000 0.500 40 A N 1.807 124.681 122.820 0.089 0.000 2.425 40 A HA 0.038 4.356 4.320 -0.002 0.000 0.242 40 A C -0.019 177.582 177.584 0.030 0.000 1.077 40 A CA -0.183 51.912 52.037 0.097 0.000 0.781 40 A CB 0.195 19.280 19.000 0.141 0.000 1.020 40 A HN -0.115 nan 8.150 nan 0.000 0.494 41 D N 1.372 121.785 120.400 0.022 0.000 2.456 41 D HA 0.508 5.147 4.640 -0.002 0.000 0.219 41 D C -0.765 175.545 176.300 0.017 0.000 1.126 41 D CA 0.103 54.065 54.000 -0.063 0.000 0.890 41 D CB -0.397 40.379 40.800 -0.040 0.000 1.025 41 D HN 0.343 nan 8.370 nan 0.000 0.511 42 F N 0.319 120.237 119.950 -0.053 0.000 2.664 42 F HA 0.543 5.069 4.527 -0.002 0.000 0.317 42 F C 0.241 176.013 175.800 -0.046 0.000 1.108 42 F CA -0.901 57.063 58.000 -0.060 0.000 0.957 42 F CB 1.065 40.022 39.000 -0.073 0.000 1.365 42 F HN -0.121 nan 8.300 nan 0.000 0.475 43 D N 0.562 121.061 120.400 0.164 0.000 2.463 43 D HA 0.291 4.930 4.640 -0.002 0.000 0.237 43 D C 0.195 176.597 176.300 0.170 0.000 1.013 43 D CA 1.119 55.153 54.000 0.058 0.000 0.910 43 D CB 1.314 42.123 40.800 0.015 0.000 1.080 43 D HN 0.347 nan 8.370 nan 0.000 0.498 44 I N 1.458 122.193 120.570 0.274 0.000 2.533 44 I HA 0.199 4.368 4.170 -0.002 0.000 0.290 44 I C -1.180 175.049 176.117 0.187 0.000 1.056 44 I CA -1.012 60.404 61.300 0.195 0.000 1.057 44 I CB 3.011 41.040 38.000 0.048 0.000 1.240 44 I HN -0.216 nan 8.210 nan 0.000 0.423 45 L N 6.498 127.840 121.223 0.197 0.000 2.255 45 L HA 0.376 4.715 4.340 -0.002 0.000 0.289 45 L C 0.026 176.946 176.870 0.083 0.000 1.046 45 L CA 0.112 54.983 54.840 0.051 0.000 0.816 45 L CB 0.912 43.062 42.059 0.150 0.000 1.197 45 L HN 0.585 nan 8.230 nan 0.000 0.427 46 E N 4.674 124.912 120.200 0.063 0.000 2.167 46 E HA 0.093 4.442 4.350 -0.002 0.000 0.284 46 E C -1.576 175.143 176.600 0.199 0.000 1.016 46 E CA -0.706 55.784 56.400 0.149 0.000 0.817 46 E CB 0.585 30.403 29.700 0.198 0.000 1.080 46 E HN 0.649 nan 8.360 nan 0.000 0.397 47 W N 6.593 127.880 121.300 -0.020 0.000 2.342 47 W HA 0.246 4.904 4.660 -0.002 0.000 0.310 47 W C -0.573 175.870 176.519 -0.128 0.000 1.128 47 W CA -1.252 56.041 57.345 -0.087 0.000 1.322 47 W CB 0.719 30.119 29.460 -0.099 0.000 1.251 47 W HN 0.451 nan 8.180 nan 0.000 0.439 48 R N 6.027 126.444 120.500 -0.138 0.000 2.612 48 R HA 0.060 4.399 4.340 -0.002 0.000 0.273 48 R C 0.956 176.897 176.300 -0.599 0.000 1.376 48 R CA -0.033 55.893 56.100 -0.291 0.000 1.171 48 R CB -0.117 30.124 30.300 -0.099 0.000 1.151 48 R HN 0.550 nan 8.270 nan 0.000 0.560 49 V N 1.775 121.058 119.914 -1.051 0.000 2.469 49 V HA -0.271 3.848 4.120 -0.002 0.000 0.251 49 V C 2.033 177.885 176.094 -0.404 0.000 1.064 49 V CA 2.188 63.766 62.300 -1.204 0.000 1.066 49 V CB -0.435 30.595 31.823 -1.321 0.000 0.667 49 V HN 0.636 nan 8.190 nan 0.000 0.461 50 D N -0.880 119.246 120.400 -0.455 0.000 2.263 50 D HA -0.247 4.392 4.640 -0.002 0.000 0.208 50 D C 1.716 177.889 176.300 -0.212 0.000 0.971 50 D CA 1.238 54.929 54.000 -0.515 0.000 0.867 50 D CB -0.522 39.650 40.800 -1.047 0.000 0.929 50 D HN 0.576 nan 8.370 nan 0.000 0.492 51 H N -0.812 118.161 119.070 -0.161 0.000 2.529 51 H HA 0.017 4.571 4.556 -0.002 0.000 0.277 51 H C 0.164 175.549 175.328 0.096 0.000 0.999 51 H CA 0.010 56.039 56.048 -0.030 0.000 1.256 51 H CB -0.040 29.721 29.762 -0.002 0.000 1.402 51 H HN 0.119 nan 8.280 nan 0.000 0.566 52 F N 1.340 121.337 119.950 0.079 0.000 2.495 52 F HA 0.185 4.711 4.527 -0.002 0.000 0.365 52 F C 1.289 177.141 175.800 0.087 0.000 1.090 52 F CA -0.308 57.770 58.000 0.131 0.000 1.235 52 F CB 0.825 39.937 39.000 0.185 0.000 1.119 52 F HN -0.051 nan 8.300 nan 0.000 0.562 53 A N 4.372 126.954 122.820 -0.397 0.000 2.014 53 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 53 A C 0.853 178.300 177.584 -0.229 0.000 1.163 53 A CA 1.021 52.896 52.037 -0.270 0.000 0.652 53 A CB -0.367 18.475 19.000 -0.262 0.000 0.808 53 A HN 0.705 nan 8.150 nan 0.000 0.449 54 N N 0.624 119.099 118.700 -0.375 0.000 2.886 54 N HA 0.213 4.952 4.740 -0.002 0.000 0.285 54 N C 0.815 176.441 175.510 0.193 0.000 1.706 54 N CA 0.444 53.442 53.050 -0.087 0.000 0.904 54 N CB 1.429 39.844 38.487 -0.119 0.000 1.224 54 N HN 0.276 nan 8.380 nan 0.000 0.488 55 V N -1.594 118.460 119.914 0.233 0.000 2.871 55 V HA -0.065 4.054 4.120 -0.002 0.000 0.256 55 V C 2.016 178.205 176.094 0.158 0.000 1.082 55 V CA 1.623 64.096 62.300 0.287 0.000 1.105 55 V CB -0.952 31.027 31.823 0.259 0.000 0.713 55 V HN 0.393 nan 8.190 nan 0.000 0.473 56 T N -2.591 112.024 114.554 0.101 0.000 3.148 56 T HA 0.062 4.411 4.350 -0.002 0.000 0.253 56 T C 0.831 175.572 174.700 0.067 0.000 1.134 56 T CA 0.727 62.861 62.100 0.056 0.000 1.051 56 T CB -0.707 68.178 68.868 0.027 0.000 0.959 56 T HN 0.491 nan 8.240 nan 0.000 0.525 57 T N 2.336 116.954 114.554 0.106 0.000 2.891 57 T HA 0.640 4.989 4.350 -0.002 0.000 0.315 57 T C 1.528 176.308 174.700 0.133 0.000 1.054 57 T CA -0.120 62.043 62.100 0.104 0.000 0.958 57 T CB 0.963 69.895 68.868 0.107 0.000 1.008 57 T HN 0.342 nan 8.240 nan 0.000 0.521 58 A N 3.311 126.186 122.820 0.091 0.000 1.940 58 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 58 A C 2.150 179.791 177.584 0.096 0.000 1.176 58 A CA 1.538 53.626 52.037 0.085 0.000 0.631 58 A CB -0.345 18.682 19.000 0.045 0.000 0.814 58 A HN 0.682 nan 8.150 nan 0.000 0.446 59 E N 0.073 120.326 120.200 0.088 0.000 2.085 59 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 59 E C 2.378 179.051 176.600 0.121 0.000 0.994 59 E CA 1.569 58.020 56.400 0.085 0.000 0.801 59 E CB -0.260 29.481 29.700 0.069 0.000 0.743 59 E HN 0.580 nan 8.360 nan 0.000 0.453 60 S N -0.229 115.579 115.700 0.180 0.000 2.356 60 S HA -0.129 4.339 4.470 -0.002 0.000 0.223 60 S C 2.139 176.908 174.600 0.282 0.000 1.032 60 S CA 1.052 59.424 58.200 0.286 0.000 1.005 60 S CB -0.289 63.154 63.200 0.406 0.000 0.867 60 S HN 0.050 nan 8.310 nan 0.000 0.449 61 V N 2.284 122.363 119.914 0.275 0.000 2.287 61 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 61 V C 2.143 178.341 176.094 0.174 0.000 1.053 61 V CA 1.580 63.999 62.300 0.199 0.000 1.027 61 V CB -0.706 31.276 31.823 0.265 0.000 0.646 61 V HN 0.433 nan 8.190 nan 0.000 0.447 62 L N -0.277 121.025 121.223 0.131 0.000 2.217 62 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 62 L C 2.512 179.397 176.870 0.025 0.000 1.107 62 L CA 1.494 56.382 54.840 0.080 0.000 0.783 62 L CB -0.514 41.576 42.059 0.050 0.000 0.919 62 L HN 0.463 nan 8.230 nan 0.000 0.442 63 E N 0.799 121.017 120.200 0.029 0.000 2.072 63 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 63 E C 2.266 178.819 176.600 -0.079 0.000 0.985 63 E CA 1.125 57.525 56.400 -0.000 0.000 0.801 63 E CB 0.065 29.791 29.700 0.044 0.000 0.750 63 E HN 0.420 nan 8.360 nan 0.000 0.452 64 A N 1.380 124.111 122.820 -0.147 0.000 1.877 64 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 64 A C 2.445 179.691 177.584 -0.564 0.000 1.186 64 A CA 1.896 53.699 52.037 -0.391 0.000 0.620 64 A CB -0.938 17.648 19.000 -0.690 0.000 0.822 64 A HN 0.425 nan 8.150 nan 0.000 0.443 65 A N -0.470 122.087 122.820 -0.439 0.000 1.883 65 A HA 0.061 4.380 4.320 -0.002 0.000 0.217 65 A C 2.450 179.920 177.584 -0.190 0.000 1.186 65 A CA 2.130 53.987 52.037 -0.300 0.000 0.624 65 A CB -1.493 17.551 19.000 0.074 0.000 0.822 65 A HN 0.782 nan 8.150 nan 0.000 0.444 66 G N -0.601 108.127 108.800 -0.120 0.000 2.418 66 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.217 66 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.217 66 G C 1.778 176.615 174.900 -0.105 0.000 1.158 66 G CA 1.586 46.638 45.100 -0.081 0.000 0.771 66 G HN 0.850 nan 8.290 nan 0.000 0.545 67 A N 0.804 123.540 122.820 -0.141 0.000 1.883 67 A HA -0.044 4.274 4.320 -0.002 0.000 0.217 67 A C 2.423 179.911 177.584 -0.160 0.000 1.186 67 A CA 1.519 53.474 52.037 -0.137 0.000 0.624 67 A CB -0.408 18.502 19.000 -0.150 0.000 0.822 67 A HN 0.397 nan 8.150 nan 0.000 0.444 68 I N -1.322 119.099 120.570 -0.247 0.000 2.179 68 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 68 I C 2.672 178.717 176.117 -0.120 0.000 1.088 68 I CA 1.733 62.893 61.300 -0.233 0.000 1.357 68 I CB -0.236 37.542 38.000 -0.369 0.000 1.051 68 I HN 0.275 nan 8.210 nan 0.000 0.409 69 R N 1.400 121.841 120.500 -0.097 0.000 2.120 69 R HA -0.167 4.171 4.340 -0.002 0.000 0.234 69 R C 1.943 178.224 176.300 -0.032 0.000 1.123 69 R CA 1.534 57.609 56.100 -0.042 0.000 0.975 69 R CB -0.353 29.931 30.300 -0.028 0.000 0.866 69 R HN 0.379 nan 8.270 nan 0.000 0.446 70 E N -0.656 119.517 120.200 -0.045 0.000 2.204 70 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 70 E C 1.687 178.272 176.600 -0.025 0.000 0.989 70 E CA 1.375 57.756 56.400 -0.032 0.000 0.824 70 E CB 0.004 29.682 29.700 -0.036 0.000 0.756 70 E HN 0.416 nan 8.360 nan 0.000 0.477 71 I N 0.324 120.875 120.570 -0.032 0.000 2.556 71 I HA -0.046 4.123 4.170 -0.002 0.000 0.251 71 I C 0.625 176.746 176.117 0.007 0.000 1.105 71 I CA 0.209 61.499 61.300 -0.017 0.000 1.436 71 I CB 0.479 38.460 38.000 -0.031 0.000 1.139 71 I HN -0.024 nan 8.210 nan 0.000 0.438 72 I N 2.423 123.002 120.570 0.016 0.000 2.313 72 I HA 0.070 4.239 4.170 -0.002 0.000 0.286 72 I C 1.344 177.481 176.117 0.033 0.000 1.091 72 I CA 0.266 61.599 61.300 0.054 0.000 1.216 72 I CB 0.182 38.253 38.000 0.118 0.000 1.434 72 I HN 0.209 nan 8.210 nan 0.000 0.487 73 T N -0.535 114.029 114.554 0.016 0.000 3.060 73 T HA 0.010 4.359 4.350 -0.002 0.000 0.249 73 T C 0.745 175.448 174.700 0.005 0.000 1.079 73 T CA 0.187 62.291 62.100 0.008 0.000 1.013 73 T CB 0.001 68.868 68.868 -0.001 0.000 0.975 73 T HN 0.472 nan 8.240 nan 0.000 0.518 74 D N -0.102 120.298 120.400 -0.001 0.000 2.479 74 D HA 0.184 4.822 4.640 -0.002 0.000 0.218 74 D C 0.094 176.384 176.300 -0.016 0.000 1.177 74 D CA -0.380 53.611 54.000 -0.015 0.000 0.830 74 D CB 0.242 41.020 40.800 -0.036 0.000 1.014 74 D HN 0.140 nan 8.370 nan 0.000 0.503 75 K N 1.256 121.667 120.400 0.019 0.000 2.316 75 K HA 0.471 4.790 4.320 -0.002 0.000 0.251 75 K C -2.861 173.791 176.600 0.085 0.000 0.934 75 K CA -2.108 54.209 56.287 0.050 0.000 0.802 75 K CB 1.921 34.492 32.500 0.117 0.000 1.171 75 K HN -0.099 nan 8.250 nan 0.000 0.426 76 P HA 0.066 nan 4.420 nan 0.000 0.268 76 P C -0.621 176.751 177.300 0.119 0.000 1.205 76 P CA -0.519 62.633 63.100 0.085 0.000 0.771 76 P CB 0.406 32.150 31.700 0.072 0.000 0.858 77 L N 4.575 125.868 121.223 0.116 0.000 2.287 77 L HA 0.508 4.846 4.340 -0.002 0.000 0.287 77 L C -1.226 175.748 176.870 0.172 0.000 1.022 77 L CA -0.795 54.132 54.840 0.145 0.000 0.814 77 L CB 0.858 42.996 42.059 0.132 0.000 1.217 77 L HN 0.145 nan 8.230 nan 0.000 0.420 78 L N 5.810 127.148 121.223 0.191 0.000 2.287 78 L HA 0.514 4.853 4.340 -0.002 0.000 0.287 78 L C -1.323 175.720 176.870 0.289 0.000 1.022 78 L CA -0.081 54.886 54.840 0.212 0.000 0.814 78 L CB 1.076 43.236 42.059 0.169 0.000 1.217 78 L HN 0.593 nan 8.230 nan 0.000 0.420 79 F N 4.548 124.584 119.950 0.143 0.000 2.391 79 F HA 0.579 5.105 4.527 -0.002 0.000 0.359 79 F C -0.357 175.489 175.800 0.077 0.000 1.122 79 F CA 0.047 58.127 58.000 0.134 0.000 1.120 79 F CB 0.862 39.930 39.000 0.113 0.000 1.142 79 F HN 0.553 nan 8.300 nan 0.000 0.483 80 T N 7.796 122.209 114.554 -0.234 0.000 2.930 80 T HA 0.227 4.576 4.350 -0.002 0.000 0.313 80 T C -1.206 173.319 174.700 -0.291 0.000 1.019 80 T CA -0.287 61.739 62.100 -0.122 0.000 1.004 80 T CB 0.288 69.159 68.868 0.004 0.000 0.987 80 T HN 0.441 nan 8.240 nan 0.000 0.456 81 F N 4.296 124.101 119.950 -0.241 0.000 2.350 81 F HA 0.625 5.151 4.527 -0.002 0.000 0.365 81 F C 0.326 176.158 175.800 0.054 0.000 1.122 81 F CA -1.141 56.770 58.000 -0.148 0.000 1.139 81 F CB 0.467 39.456 39.000 -0.018 0.000 1.220 81 F HN 0.297 nan 8.300 nan 0.000 0.499 82 R N 4.464 124.675 120.500 -0.483 0.000 2.202 82 R HA 0.297 4.636 4.340 -0.002 0.000 0.334 82 R C -0.368 175.650 176.300 -0.470 0.000 1.036 82 R CA -0.273 55.638 56.100 -0.315 0.000 0.878 82 R CB 0.346 30.468 30.300 -0.297 0.000 1.067 82 R HN 0.696 nan 8.270 nan 0.000 0.457 83 S N 3.247 118.857 115.700 -0.151 0.000 2.579 83 S HA 0.233 4.702 4.470 -0.002 0.000 0.275 83 S C 1.407 175.937 174.600 -0.117 0.000 1.345 83 S CA -0.222 57.947 58.200 -0.050 0.000 1.031 83 S CB 1.519 64.715 63.200 -0.007 0.000 0.892 83 S HN 0.705 nan 8.310 nan 0.000 0.529 84 A N 2.811 125.585 122.820 -0.077 0.000 1.917 84 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 84 A C 2.218 179.756 177.584 -0.076 0.000 1.182 84 A CA 1.768 53.746 52.037 -0.099 0.000 0.633 84 A CB -0.881 18.082 19.000 -0.062 0.000 0.819 84 A HN 0.970 nan 8.150 nan 0.000 0.448 85 K N -0.053 120.324 120.400 -0.038 0.000 2.442 85 K HA -0.080 4.239 4.320 -0.002 0.000 0.198 85 K C 0.087 176.708 176.600 0.034 0.000 1.042 85 K CA 1.340 57.620 56.287 -0.011 0.000 0.958 85 K CB -0.101 32.395 32.500 -0.006 0.000 0.766 85 K HN 0.592 nan 8.250 nan 0.000 0.474 86 E N 0.301 120.519 120.200 0.029 0.000 2.685 86 E HA 0.146 4.494 4.350 -0.002 0.000 0.208 86 E C -0.044 176.600 176.600 0.075 0.000 0.996 86 E CA 0.057 56.533 56.400 0.127 0.000 1.054 86 E CB 0.755 30.556 29.700 0.168 0.000 1.075 86 E HN 0.539 nan 8.360 nan 0.000 0.460 87 G N 1.069 109.808 108.800 -0.103 0.000 2.157 87 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 87 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 87 G C 0.626 175.312 174.900 -0.357 0.000 0.979 87 G CA -0.166 44.701 45.100 -0.389 0.000 0.650 87 G HN 0.489 nan 8.290 nan 0.000 0.529 88 G N -0.837 107.800 108.800 -0.272 0.000 2.588 88 G HA2 0.493 4.452 3.960 -0.002 0.000 0.278 88 G HA3 0.493 4.452 3.960 -0.002 0.000 0.278 88 G C 0.667 175.370 174.900 -0.329 0.000 1.307 88 G CA 0.276 45.183 45.100 -0.322 0.000 1.016 88 G HN 0.131 nan 8.290 nan 0.000 0.503 89 E N -0.662 119.291 120.200 -0.411 0.000 2.474 89 E HA 0.064 4.413 4.350 -0.002 0.000 0.194 89 E C 0.704 177.158 176.600 -0.243 0.000 1.041 89 E CA 0.414 56.581 56.400 -0.387 0.000 0.874 89 E CB 0.364 29.703 29.700 -0.601 0.000 0.914 89 E HN 0.678 nan 8.360 nan 0.000 0.498 90 Q N -1.361 118.327 119.800 -0.187 0.000 2.594 90 Q HA 0.644 4.983 4.340 -0.002 0.000 0.278 90 Q C -1.522 174.535 176.000 0.096 0.000 0.961 90 Q CA -0.877 54.912 55.803 -0.023 0.000 0.844 90 Q CB 1.238 30.007 28.738 0.051 0.000 1.475 90 Q HN -0.075 nan 8.270 nan 0.000 0.389 91 A N 2.324 125.198 122.820 0.091 0.000 2.301 91 A HA 0.799 5.118 4.320 -0.002 0.000 0.312 91 A C -0.868 176.790 177.584 0.123 0.000 1.182 91 A CA -0.576 51.521 52.037 0.101 0.000 0.826 91 A CB 0.656 19.673 19.000 0.030 0.000 1.134 91 A HN 0.612 nan 8.150 nan 0.000 0.501 92 L N 1.047 122.337 121.223 0.111 0.000 2.350 92 L HA 0.545 4.883 4.340 -0.002 0.000 0.260 92 L C 0.784 177.657 176.870 0.004 0.000 1.015 92 L CA -0.919 53.932 54.840 0.019 0.000 0.821 92 L CB 2.635 44.627 42.059 -0.111 0.000 1.370 92 L HN 0.907 nan 8.230 nan 0.000 0.416 93 T N -3.336 111.215 114.554 -0.005 0.000 2.813 93 T HA 0.091 4.439 4.350 -0.002 0.000 0.297 93 T C 1.072 175.782 174.700 0.016 0.000 1.036 93 T CA -0.264 61.836 62.100 -0.001 0.000 1.044 93 T CB 1.048 69.915 68.868 -0.002 0.000 0.993 93 T HN 0.655 nan 8.240 nan 0.000 0.535 94 T N 1.650 116.215 114.554 0.019 0.000 2.665 94 T HA -0.049 4.300 4.350 -0.002 0.000 0.268 94 T C 2.315 177.067 174.700 0.087 0.000 1.035 94 T CA 1.694 63.830 62.100 0.060 0.000 1.151 94 T CB -1.121 67.772 68.868 0.042 0.000 0.862 94 T HN 0.862 nan 8.240 nan 0.000 0.438 95 G N 0.999 109.820 108.800 0.035 0.000 2.446 95 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 95 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 95 G C 1.528 176.426 174.900 -0.004 0.000 1.168 95 G CA 0.816 45.923 45.100 0.011 0.000 0.771 95 G HN 0.509 nan 8.290 nan 0.000 0.551 96 Q N -1.084 118.711 119.800 -0.009 0.000 2.079 96 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 96 Q C 2.264 178.222 176.000 -0.070 0.000 0.974 96 Q CA 1.351 57.126 55.803 -0.047 0.000 0.840 96 Q CB -0.314 28.387 28.738 -0.062 0.000 0.898 96 Q HN 0.644 nan 8.270 nan 0.000 0.430 97 Y N 1.210 121.398 120.300 -0.186 0.000 2.145 97 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 97 Y C 1.894 177.731 175.900 -0.105 0.000 1.145 97 Y CA 1.228 59.197 58.100 -0.217 0.000 1.148 97 Y CB -0.068 38.315 38.460 -0.128 0.000 0.981 97 Y HN 0.024 nan 8.280 nan 0.000 0.507 98 I N 0.625 121.177 120.570 -0.030 0.000 2.226 98 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 98 I C 1.890 177.903 176.117 -0.173 0.000 1.100 98 I CA 1.544 62.767 61.300 -0.128 0.000 1.374 98 I CB -1.373 36.614 38.000 -0.022 0.000 1.057 98 I HN 0.279 nan 8.210 nan 0.000 0.413 99 D N 0.613 120.935 120.400 -0.130 0.000 2.144 99 D HA -0.176 4.462 4.640 -0.002 0.000 0.199 99 D C 2.188 178.401 176.300 -0.145 0.000 0.984 99 D CA 0.883 54.802 54.000 -0.134 0.000 0.834 99 D CB -0.299 40.444 40.800 -0.094 0.000 0.955 99 D HN 0.186 nan 8.370 nan 0.000 0.465 100 L N 1.191 122.324 121.223 -0.150 0.000 2.017 100 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 100 L C 1.666 178.433 176.870 -0.172 0.000 1.073 100 L CA 1.624 56.396 54.840 -0.113 0.000 0.745 100 L CB -0.533 41.463 42.059 -0.104 0.000 0.894 100 L HN -0.056 nan 8.230 nan 0.000 0.432 101 N N -0.267 118.296 118.700 -0.228 0.000 2.166 101 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 101 N C 1.926 177.287 175.510 -0.248 0.000 1.019 101 N CA 1.393 54.282 53.050 -0.268 0.000 0.856 101 N CB -0.163 38.159 38.487 -0.275 0.000 0.993 101 N HN 0.435 nan 8.380 nan 0.000 0.426 102 R N 0.847 121.229 120.500 -0.198 0.000 2.081 102 R HA 0.007 4.346 4.340 -0.002 0.000 0.235 102 R C 2.288 178.527 176.300 -0.102 0.000 1.131 102 R CA 1.253 57.270 56.100 -0.138 0.000 0.960 102 R CB -0.268 29.837 30.300 -0.325 0.000 0.856 102 R HN 0.164 nan 8.270 nan 0.000 0.436 103 A N 1.240 123.964 122.820 -0.159 0.000 1.933 103 A HA -0.102 4.216 4.320 -0.002 0.000 0.218 103 A C 2.358 179.817 177.584 -0.208 0.000 1.175 103 A CA 1.622 53.577 52.037 -0.138 0.000 0.628 103 A CB -0.588 18.350 19.000 -0.104 0.000 0.814 103 A HN 0.398 nan 8.150 nan 0.000 0.444 104 A N -0.496 122.084 122.820 -0.400 0.000 1.877 104 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 104 A C 2.237 179.619 177.584 -0.336 0.000 1.186 104 A CA 1.815 53.500 52.037 -0.587 0.000 0.620 104 A CB -1.030 17.095 19.000 -1.458 0.000 0.822 104 A HN 0.387 nan 8.150 nan 0.000 0.443 105 V N 0.516 120.266 119.914 -0.274 0.000 2.287 105 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 105 V C 2.327 178.246 176.094 -0.292 0.000 1.053 105 V CA 2.569 64.730 62.300 -0.232 0.000 1.027 105 V CB -0.802 30.897 31.823 -0.207 0.000 0.646 105 V HN 0.688 nan 8.190 nan 0.000 0.447 106 D N -0.137 120.109 120.400 -0.257 0.000 2.264 106 D HA -0.122 4.516 4.640 -0.002 0.000 0.208 106 D C 2.267 178.511 176.300 -0.093 0.000 0.966 106 D CA 1.169 55.036 54.000 -0.220 0.000 0.864 106 D CB -0.056 40.704 40.800 -0.067 0.000 0.933 106 D HN 0.551 nan 8.370 nan 0.000 0.499 107 S N -1.026 114.618 115.700 -0.094 0.000 2.423 107 S HA 0.004 4.473 4.470 -0.002 0.000 0.231 107 S C 2.052 176.635 174.600 -0.028 0.000 1.014 107 S CA 1.195 59.365 58.200 -0.051 0.000 0.965 107 S CB -0.545 62.621 63.200 -0.057 0.000 0.785 107 S HN 0.424 nan 8.310 nan 0.000 0.495 108 G N 0.843 109.623 108.800 -0.032 0.000 2.162 108 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 108 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 108 G C 0.551 175.450 174.900 -0.001 0.000 0.976 108 G CA 0.600 45.697 45.100 -0.005 0.000 0.655 108 G HN 0.569 nan 8.290 nan 0.000 0.533 109 L N -0.121 121.099 121.223 -0.006 0.000 2.477 109 L HA 0.315 4.653 4.340 -0.002 0.000 0.220 109 L C 1.430 178.322 176.870 0.036 0.000 1.106 109 L CA 0.840 55.686 54.840 0.011 0.000 0.851 109 L CB 0.219 42.285 42.059 0.011 0.000 0.994 109 L HN 0.397 nan 8.230 nan 0.000 0.462 110 V N -4.796 115.140 119.914 0.036 0.000 2.715 110 V HA 0.382 4.501 4.120 -0.002 0.000 0.310 110 V C 0.096 176.226 176.094 0.061 0.000 1.054 110 V CA -0.726 61.621 62.300 0.077 0.000 0.928 110 V CB 2.025 33.922 31.823 0.123 0.000 1.007 110 V HN 0.021 nan 8.190 nan 0.000 0.437 111 D N 2.944 123.393 120.400 0.082 0.000 2.327 111 D HA 0.237 4.875 4.640 -0.002 0.000 0.205 111 D C 0.308 176.658 176.300 0.083 0.000 0.989 111 D CA 1.237 55.280 54.000 0.071 0.000 0.873 111 D CB 0.581 41.424 40.800 0.071 0.000 0.955 111 D HN 0.620 nan 8.370 nan 0.000 0.515 112 M N 0.626 120.291 119.600 0.108 0.000 2.520 112 M HA 0.401 4.880 4.480 -0.002 0.000 0.280 112 M C -1.061 175.331 176.300 0.154 0.000 1.232 112 M CA -0.807 54.565 55.300 0.119 0.000 0.892 112 M CB 3.367 36.041 32.600 0.124 0.000 1.728 112 M HN -0.222 nan 8.290 nan 0.000 0.475 113 I N -2.060 118.594 120.570 0.140 0.000 2.846 113 I HA 0.704 4.872 4.170 -0.002 0.000 0.307 113 I C -1.328 174.893 176.117 0.174 0.000 1.053 113 I CA -0.614 60.798 61.300 0.186 0.000 1.050 113 I CB 2.205 40.277 38.000 0.119 0.000 1.239 113 I HN 0.575 nan 8.210 nan 0.000 0.439 114 D N 5.286 125.812 120.400 0.210 0.000 2.256 114 D HA 0.509 5.148 4.640 -0.002 0.000 0.240 114 D C -1.353 175.076 176.300 0.216 0.000 1.062 114 D CA -0.248 53.872 54.000 0.200 0.000 0.832 114 D CB 1.777 42.705 40.800 0.213 0.000 1.135 114 D HN 0.586 nan 8.370 nan 0.000 0.484 115 L N 3.011 124.352 121.223 0.196 0.000 2.341 115 L HA 0.356 4.695 4.340 -0.002 0.000 0.278 115 L C 0.334 177.347 176.870 0.238 0.000 1.005 115 L CA -0.894 54.096 54.840 0.250 0.000 0.818 115 L CB 2.120 44.273 42.059 0.157 0.000 1.259 115 L HN 0.284 nan 8.230 nan 0.000 0.418 116 E N 1.946 122.331 120.200 0.308 0.000 2.290 116 E HA 0.011 4.360 4.350 -0.002 0.000 0.277 116 E C 0.646 177.291 176.600 0.076 0.000 1.035 116 E CA -0.404 56.098 56.400 0.169 0.000 0.873 116 E CB 1.550 31.337 29.700 0.145 0.000 1.029 116 E HN 0.407 nan 8.360 nan 0.000 0.419 117 L N 4.057 125.245 121.223 -0.059 0.000 2.021 117 L HA -0.214 4.125 4.340 -0.002 0.000 0.215 117 L C 0.992 177.775 176.870 -0.145 0.000 1.074 117 L CA 1.923 56.642 54.840 -0.202 0.000 0.760 117 L CB -0.246 41.513 42.059 -0.500 0.000 0.889 117 L HN 0.553 nan 8.230 nan 0.000 0.433 118 F N -0.249 119.717 119.950 0.027 0.000 2.696 118 F HA 0.133 4.659 4.527 -0.001 0.000 0.296 118 F C 2.023 177.822 175.800 -0.002 0.000 1.181 118 F CA 0.356 58.362 58.000 0.011 0.000 1.411 118 F CB -1.425 37.578 39.000 0.005 0.000 1.014 118 F HN 0.020 nan 8.300 nan 0.000 0.512 119 T N -0.602 114.044 114.554 0.153 0.000 2.904 119 T HA 0.254 4.603 4.350 -0.002 0.000 0.267 119 T C 1.042 175.800 174.700 0.097 0.000 1.059 119 T CA 1.223 63.377 62.100 0.090 0.000 1.137 119 T CB -0.332 68.623 68.868 0.145 0.000 0.879 119 T HN 0.439 nan 8.240 nan 0.000 0.467 120 G N 0.805 109.672 108.800 0.112 0.000 2.873 120 G HA2 0.055 4.014 3.960 -0.002 0.000 0.507 120 G HA3 0.055 4.014 3.960 -0.002 0.000 0.507 120 G C -0.373 174.573 174.900 0.077 0.000 1.440 120 G CA -0.506 44.647 45.100 0.088 0.000 1.016 120 G HN -0.028 nan 8.290 nan 0.000 0.615 121 D N 1.125 121.567 120.400 0.069 0.000 2.116 121 D HA -0.096 4.543 4.640 -0.002 0.000 0.193 121 D C 1.925 178.251 176.300 0.042 0.000 0.998 121 D CA 1.762 55.793 54.000 0.052 0.000 0.836 121 D CB 0.176 41.003 40.800 0.046 0.000 0.951 121 D HN 0.495 nan 8.370 nan 0.000 0.449 122 D N 0.260 120.683 120.400 0.038 0.000 2.117 122 D HA -0.102 4.536 4.640 -0.002 0.000 0.198 122 D C 2.053 178.372 176.300 0.030 0.000 0.982 122 D CA 0.817 54.835 54.000 0.030 0.000 0.828 122 D CB -0.248 40.567 40.800 0.024 0.000 0.967 122 D HN 0.246 nan 8.370 nan 0.000 0.464 123 E N 0.206 120.429 120.200 0.039 0.000 2.077 123 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 123 E C 2.304 178.932 176.600 0.047 0.000 0.989 123 E CA 0.386 56.811 56.400 0.041 0.000 0.800 123 E CB -0.258 29.481 29.700 0.065 0.000 0.746 123 E HN 0.058 nan 8.360 nan 0.000 0.452 124 V N 1.202 121.152 119.914 0.061 0.000 2.295 124 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 124 V C 1.994 178.105 176.094 0.028 0.000 1.049 124 V CA 1.964 64.298 62.300 0.057 0.000 1.024 124 V CB -0.417 31.440 31.823 0.058 0.000 0.648 124 V HN 0.216 nan 8.190 nan 0.000 0.447 125 K N 0.275 120.691 120.400 0.027 0.000 2.063 125 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 125 K C 2.289 178.901 176.600 0.021 0.000 1.048 125 K CA 1.557 57.857 56.287 0.022 0.000 0.928 125 K CB -0.452 32.064 32.500 0.028 0.000 0.713 125 K HN 0.480 nan 8.250 nan 0.000 0.442 126 A N 0.792 123.625 122.820 0.022 0.000 1.930 126 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 126 A C 2.149 179.753 177.584 0.032 0.000 1.175 126 A CA 1.881 53.932 52.037 0.024 0.000 0.627 126 A CB -0.747 18.254 19.000 0.002 0.000 0.815 126 A HN 0.256 nan 8.150 nan 0.000 0.443 127 T N -0.625 113.936 114.554 0.012 0.000 2.942 127 T HA -0.039 4.310 4.350 -0.002 0.000 0.265 127 T C 1.847 176.552 174.700 0.007 0.000 1.062 127 T CA 1.223 63.333 62.100 0.017 0.000 1.139 127 T CB -0.250 68.609 68.868 -0.015 0.000 0.883 127 T HN 0.137 nan 8.240 nan 0.000 0.468 128 V N 1.696 121.579 119.914 -0.051 0.000 2.295 128 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 128 V C 2.879 178.815 176.094 -0.263 0.000 1.049 128 V CA 2.070 64.247 62.300 -0.204 0.000 1.024 128 V CB -1.340 30.383 31.823 -0.167 0.000 0.648 128 V HN 0.584 nan 8.190 nan 0.000 0.447 129 G N -1.667 107.102 108.800 -0.052 0.000 2.440 129 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 129 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 129 G C 1.561 176.529 174.900 0.112 0.000 1.154 129 G CA 1.197 46.327 45.100 0.050 0.000 0.767 129 G HN 0.529 nan 8.290 nan 0.000 0.552 130 Y N 1.957 122.256 120.300 -0.000 0.000 2.114 130 Y HA 0.001 4.550 4.550 -0.001 0.000 0.284 130 Y C 3.003 178.965 175.900 0.103 0.000 1.143 130 Y CA 1.389 59.525 58.100 0.060 0.000 1.135 130 Y CB -0.527 37.931 38.460 -0.004 0.000 0.980 130 Y HN 0.258 nan 8.280 nan 0.000 0.499 131 A N -0.310 122.534 122.820 0.039 0.000 1.873 131 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 131 A C 1.982 179.601 177.584 0.059 0.000 1.193 131 A CA 2.256 54.278 52.037 -0.026 0.000 0.629 131 A CB -1.464 17.499 19.000 -0.062 0.000 0.826 131 A HN 0.765 nan 8.150 nan 0.000 0.447 132 H N -1.128 117.963 119.070 0.036 0.000 2.387 132 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 132 H C 2.322 177.640 175.328 -0.015 0.000 1.099 132 H CA 1.237 57.294 56.048 0.017 0.000 1.315 132 H CB -0.011 29.765 29.762 0.022 0.000 1.380 132 H HN 0.607 nan 8.280 nan 0.000 0.513 133 Q N 0.002 119.856 119.800 0.091 0.000 2.234 133 Q HA -0.156 4.183 4.340 -0.002 0.000 0.206 133 Q C 0.812 176.670 176.000 -0.236 0.000 0.980 133 Q CA 1.221 56.983 55.803 -0.068 0.000 0.869 133 Q CB 0.164 28.836 28.738 -0.110 0.000 0.912 133 Q HN 0.687 nan 8.270 nan 0.000 0.436 134 H N -0.426 118.549 119.070 -0.159 0.000 2.542 134 H HA 0.179 4.734 4.556 -0.002 0.000 0.283 134 H C -0.388 174.897 175.328 -0.072 0.000 1.059 134 H CA -0.231 55.726 56.048 -0.153 0.000 1.162 134 H CB 0.401 30.012 29.762 -0.251 0.000 1.539 134 H HN 0.155 nan 8.280 nan 0.000 0.543 135 N N 0.234 118.964 118.700 0.050 0.000 2.735 135 N HA -0.153 4.585 4.740 -0.002 0.000 0.248 135 N C -0.974 174.579 175.510 0.071 0.000 1.083 135 N CA 0.559 53.638 53.050 0.048 0.000 0.703 135 N CB -1.403 37.092 38.487 0.013 0.000 1.005 135 N HN 0.114 nan 8.380 nan 0.000 0.550 136 V N 0.325 120.299 119.914 0.100 0.000 2.398 136 V HA 0.677 4.796 4.120 -0.002 0.000 0.286 136 V C 0.809 176.991 176.094 0.147 0.000 1.026 136 V CA -0.785 61.568 62.300 0.088 0.000 0.868 136 V CB 1.763 33.609 31.823 0.039 0.000 0.982 136 V HN 0.373 nan 8.190 nan 0.000 0.443 137 A N 4.836 127.735 122.820 0.132 0.000 2.332 137 A HA 0.725 5.044 4.320 -0.002 0.000 0.258 137 A C -0.414 177.251 177.584 0.134 0.000 1.087 137 A CA -0.321 51.812 52.037 0.160 0.000 0.802 137 A CB 0.820 19.889 19.000 0.115 0.000 1.042 137 A HN 0.703 nan 8.150 nan 0.000 0.489 138 V N 2.704 122.706 119.914 0.146 0.000 2.483 138 V HA 0.302 4.421 4.120 -0.002 0.000 0.297 138 V C -0.360 175.798 176.094 0.107 0.000 1.027 138 V CA -0.120 62.239 62.300 0.100 0.000 0.855 138 V CB 1.310 33.155 31.823 0.036 0.000 0.995 138 V HN 0.716 nan 8.190 nan 0.000 0.424 139 I N 5.424 126.062 120.570 0.112 0.000 2.315 139 I HA 0.419 4.588 4.170 -0.002 0.000 0.291 139 I C 0.026 176.204 176.117 0.103 0.000 1.006 139 I CA -0.012 61.355 61.300 0.112 0.000 1.265 139 I CB 1.311 39.395 38.000 0.140 0.000 1.387 139 I HN 0.560 nan 8.210 nan 0.000 0.475 140 M N 7.290 126.932 119.600 0.070 0.000 2.205 140 M HA 0.408 4.887 4.480 -0.002 0.000 0.344 140 M C -0.402 175.904 176.300 0.009 0.000 1.085 140 M CA -0.163 55.164 55.300 0.046 0.000 1.001 140 M CB 1.152 33.762 32.600 0.017 0.000 1.626 140 M HN 0.685 nan 8.290 nan 0.000 0.442 141 S N 4.166 119.875 115.700 0.014 0.000 2.634 141 S HA 0.685 5.154 4.470 -0.002 0.000 0.296 141 S C -1.105 173.390 174.600 -0.175 0.000 1.104 141 S CA -0.897 57.258 58.200 -0.076 0.000 0.920 141 S CB 2.025 65.273 63.200 0.079 0.000 1.111 141 S HN 0.877 nan 8.310 nan 0.000 0.493 142 N N 0.297 118.729 118.700 -0.448 0.000 2.371 142 N HA 0.342 5.081 4.740 -0.002 0.000 0.280 142 N C -2.244 172.876 175.510 -0.649 0.000 1.084 142 N CA -0.316 52.525 53.050 -0.348 0.000 0.892 142 N CB 1.653 39.985 38.487 -0.259 0.000 1.653 142 N HN 0.866 nan 8.380 nan 0.000 0.480 143 H N 0.329 119.388 119.070 -0.018 0.000 2.717 143 H HA 0.396 4.951 4.556 -0.002 0.000 0.366 143 H C -1.358 173.918 175.328 -0.087 0.000 1.132 143 H CA -0.641 55.329 56.048 -0.131 0.000 1.180 143 H CB 2.064 31.747 29.762 -0.133 0.000 1.678 143 H HN 0.328 nan 8.280 nan 0.000 0.537 144 D N 2.197 122.524 120.400 -0.121 0.000 2.575 144 D HA 0.129 4.768 4.640 -0.002 0.000 0.250 144 D C -0.560 175.652 176.300 -0.147 0.000 1.279 144 D CA -0.445 53.541 54.000 -0.023 0.000 0.925 144 D CB 0.651 41.456 40.800 0.010 0.000 1.261 144 D HN 0.432 nan 8.370 nan 0.000 0.567 145 F N 1.668 121.671 119.950 0.087 0.000 2.765 145 F HA 0.105 4.631 4.527 -0.002 0.000 0.302 145 F C 1.790 177.652 175.800 0.104 0.000 1.111 145 F CA 0.168 58.210 58.000 0.069 0.000 1.359 145 F CB 0.252 39.277 39.000 0.042 0.000 1.097 145 F HN 0.500 nan 8.300 nan 0.000 0.577 146 H N 0.237 119.377 119.070 0.116 0.000 2.695 146 H HA 0.257 4.812 4.556 -0.002 0.000 0.267 146 H C 0.466 175.813 175.328 0.031 0.000 0.973 146 H CA 0.432 56.523 56.048 0.072 0.000 1.223 146 H CB 0.517 30.316 29.762 0.061 0.000 1.442 146 H HN 0.142 nan 8.280 nan 0.000 0.478 147 K N -1.331 119.013 120.400 -0.093 0.000 2.507 147 K HA 0.412 4.731 4.320 -0.002 0.000 0.284 147 K C -1.411 175.141 176.600 -0.081 0.000 1.038 147 K CA -0.933 55.252 56.287 -0.170 0.000 0.903 147 K CB 1.485 33.880 32.500 -0.176 0.000 1.531 147 K HN -0.113 nan 8.250 nan 0.000 0.430 148 T N 2.824 117.331 114.554 -0.078 0.000 2.788 148 T HA 0.376 4.725 4.350 -0.002 0.000 0.296 148 T C -2.552 172.126 174.700 -0.037 0.000 1.009 148 T CA -1.253 60.813 62.100 -0.057 0.000 0.949 148 T CB 1.201 70.032 68.868 -0.061 0.000 0.946 148 T HN 0.386 nan 8.240 nan 0.000 0.453 149 P HA 0.333 nan 4.420 nan 0.000 0.271 149 P C -0.274 177.018 177.300 -0.013 0.000 1.233 149 P CA -0.524 62.572 63.100 -0.006 0.000 0.789 149 P CB 0.368 32.074 31.700 0.009 0.000 0.951 150 A N 1.432 124.247 122.820 -0.007 0.000 2.492 150 A HA 0.325 4.643 4.320 -0.002 0.000 0.236 150 A C 1.707 179.285 177.584 -0.010 0.000 1.078 150 A CA 0.459 52.491 52.037 -0.009 0.000 0.773 150 A CB -0.609 18.389 19.000 -0.003 0.000 1.023 150 A HN 0.598 nan 8.150 nan 0.000 0.504 151 A N 0.824 123.637 122.820 -0.011 0.000 1.940 151 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 151 A C 1.702 179.287 177.584 0.002 0.000 1.176 151 A CA 2.256 54.288 52.037 -0.008 0.000 0.631 151 A CB -0.694 18.301 19.000 -0.008 0.000 0.814 151 A HN 0.887 nan 8.150 nan 0.000 0.446 152 E N -0.215 119.988 120.200 0.006 0.000 2.110 152 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 152 E C 1.898 178.495 176.600 -0.005 0.000 0.988 152 E CA 1.370 57.775 56.400 0.008 0.000 0.804 152 E CB -0.244 29.463 29.700 0.011 0.000 0.745 152 E HN 0.837 nan 8.360 nan 0.000 0.458 153 E N 0.397 120.597 120.200 -0.001 0.000 2.107 153 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 153 E C 1.941 178.537 176.600 -0.006 0.000 0.982 153 E CA 0.635 57.037 56.400 0.003 0.000 0.809 153 E CB -0.019 29.692 29.700 0.018 0.000 0.756 153 E HN 0.237 nan 8.360 nan 0.000 0.459 154 I N 0.474 121.037 120.570 -0.012 0.000 2.163 154 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 154 I C 2.338 178.435 176.117 -0.034 0.000 1.085 154 I CA 0.787 62.072 61.300 -0.025 0.000 1.347 154 I CB -0.216 37.768 38.000 -0.027 0.000 1.044 154 I HN 0.066 nan 8.210 nan 0.000 0.408 155 V N 0.356 120.256 119.914 -0.024 0.000 2.295 155 V HA -0.342 3.776 4.120 -0.002 0.000 0.246 155 V C 2.490 178.522 176.094 -0.104 0.000 1.049 155 V CA 2.109 64.388 62.300 -0.035 0.000 1.024 155 V CB -0.745 31.083 31.823 0.008 0.000 0.648 155 V HN 0.504 nan 8.190 nan 0.000 0.447 156 Q N -0.227 119.515 119.800 -0.097 0.000 2.096 156 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 156 Q C 2.493 178.434 176.000 -0.097 0.000 0.982 156 Q CA 1.882 57.618 55.803 -0.112 0.000 0.850 156 Q CB -0.051 28.650 28.738 -0.061 0.000 0.901 156 Q HN 0.569 nan 8.270 nan 0.000 0.422 157 R N -0.185 120.268 120.500 -0.078 0.000 2.073 157 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 157 R C 2.449 178.675 176.300 -0.123 0.000 1.134 157 R CA 1.420 57.452 56.100 -0.114 0.000 0.952 157 R CB -0.363 29.865 30.300 -0.121 0.000 0.850 157 R HN 0.309 nan 8.270 nan 0.000 0.433 158 L N 0.310 121.476 121.223 -0.095 0.000 2.042 158 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 158 L C 2.626 179.455 176.870 -0.069 0.000 1.076 158 L CA 1.467 56.264 54.840 -0.071 0.000 0.749 158 L CB -0.391 41.647 42.059 -0.036 0.000 0.893 158 L HN 0.182 nan 8.230 nan 0.000 0.432 159 R N 0.020 120.456 120.500 -0.106 0.000 2.081 159 R HA -0.199 4.140 4.340 -0.002 0.000 0.235 159 R C 2.338 178.585 176.300 -0.088 0.000 1.131 159 R CA 1.395 57.420 56.100 -0.125 0.000 0.960 159 R CB -0.293 29.855 30.300 -0.254 0.000 0.856 159 R HN 0.270 nan 8.270 nan 0.000 0.436 160 K N 0.786 121.130 120.400 -0.092 0.000 2.097 160 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 160 K C 2.113 178.675 176.600 -0.063 0.000 1.049 160 K CA 1.388 57.632 56.287 -0.073 0.000 0.933 160 K CB 0.028 32.479 32.500 -0.081 0.000 0.717 160 K HN 0.091 nan 8.250 nan 0.000 0.442 161 M N 0.513 120.067 119.600 -0.077 0.000 2.108 161 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 161 M C 2.239 178.530 176.300 -0.015 0.000 1.066 161 M CA 1.735 57.002 55.300 -0.055 0.000 1.107 161 M CB -0.210 32.353 32.600 -0.061 0.000 1.356 161 M HN 0.200 nan 8.290 nan 0.000 0.406 162 Q N -0.144 119.650 119.800 -0.010 0.000 2.050 162 Q HA -0.237 4.101 4.340 -0.002 0.000 0.202 162 Q C 2.008 178.019 176.000 0.019 0.000 0.980 162 Q CA 1.638 57.450 55.803 0.015 0.000 0.840 162 Q CB -0.323 28.427 28.738 0.020 0.000 0.898 162 Q HN 0.579 nan 8.270 nan 0.000 0.424 163 E N 0.916 121.118 120.200 0.003 0.000 2.118 163 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 163 E C 1.660 178.271 176.600 0.019 0.000 0.992 163 E CA 0.741 57.147 56.400 0.009 0.000 0.804 163 E CB 0.005 29.702 29.700 -0.005 0.000 0.741 163 E HN 0.327 nan 8.360 nan 0.000 0.458 164 L N -0.526 120.705 121.223 0.013 0.000 2.599 164 L HA 0.141 4.479 4.340 -0.002 0.000 0.230 164 L C 1.342 178.235 176.870 0.038 0.000 1.141 164 L CA 0.487 55.339 54.840 0.020 0.000 0.877 164 L CB 0.130 42.192 42.059 0.005 0.000 1.009 164 L HN 0.445 nan 8.230 nan 0.000 0.447 165 G N -0.026 108.808 108.800 0.057 0.000 2.131 165 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.223 165 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.223 165 G C 0.389 175.373 174.900 0.140 0.000 0.990 165 G CA -0.123 45.043 45.100 0.111 0.000 0.671 165 G HN 0.468 nan 8.290 nan 0.000 0.521 166 A N 0.173 123.043 122.820 0.083 0.000 2.540 166 A HA 0.461 4.780 4.320 -0.002 0.000 0.239 166 A C 1.319 178.972 177.584 0.115 0.000 1.061 166 A CA 0.977 53.065 52.037 0.086 0.000 0.758 166 A CB 0.268 19.296 19.000 0.047 0.000 0.991 166 A HN 0.310 nan 8.150 nan 0.000 0.502 167 D N 1.108 121.596 120.400 0.147 0.000 2.149 167 D HA 0.006 4.645 4.640 -0.002 0.000 0.201 167 D C 0.181 176.529 176.300 0.080 0.000 0.972 167 D CA 1.557 55.629 54.000 0.119 0.000 0.835 167 D CB 0.128 41.011 40.800 0.138 0.000 0.966 167 D HN 0.583 nan 8.370 nan 0.000 0.476 168 I N 1.444 122.062 120.570 0.079 0.000 2.540 168 I HA 0.203 4.372 4.170 -0.002 0.000 0.280 168 I C -2.715 173.436 176.117 0.056 0.000 1.083 168 I CA -2.003 59.336 61.300 0.066 0.000 1.080 168 I CB 2.677 40.720 38.000 0.072 0.000 1.205 168 I HN -0.383 nan 8.210 nan 0.000 0.459 169 P HA 0.149 nan 4.420 nan 0.000 0.271 169 P C -0.920 176.388 177.300 0.013 0.000 1.218 169 P CA -0.286 62.821 63.100 0.012 0.000 0.780 169 P CB 0.687 32.386 31.700 -0.000 0.000 0.901 170 K N 3.221 123.611 120.400 -0.017 0.000 2.535 170 K HA 0.593 4.912 4.320 -0.002 0.000 0.250 170 K C -1.879 174.643 176.600 -0.130 0.000 0.948 170 K CA -0.691 55.581 56.287 -0.026 0.000 0.796 170 K CB 1.445 33.964 32.500 0.031 0.000 1.216 170 K HN 0.421 nan 8.250 nan 0.000 0.432 171 I N 2.787 123.278 120.570 -0.132 0.000 2.569 171 I HA 0.564 4.733 4.170 -0.002 0.000 0.290 171 I C -1.584 174.419 176.117 -0.191 0.000 1.088 171 I CA -0.493 60.684 61.300 -0.205 0.000 1.047 171 I CB 1.979 39.891 38.000 -0.146 0.000 1.237 171 I HN 0.799 nan 8.210 nan 0.000 0.421 172 A N 7.506 130.161 122.820 -0.276 0.000 2.330 172 A HA 0.794 5.113 4.320 -0.002 0.000 0.313 172 A C -1.111 176.335 177.584 -0.229 0.000 1.124 172 A CA -0.462 51.444 52.037 -0.219 0.000 0.774 172 A CB 1.401 20.284 19.000 -0.195 0.000 1.198 172 A HN 0.764 nan 8.150 nan 0.000 0.465 173 V N -0.064 119.741 119.914 -0.181 0.000 3.102 173 V HA 0.901 5.020 4.120 -0.002 0.000 0.312 173 V C -0.576 175.429 176.094 -0.149 0.000 1.135 173 V CA -1.035 61.170 62.300 -0.158 0.000 1.022 173 V CB 1.901 33.663 31.823 -0.102 0.000 1.056 173 V HN 0.961 nan 8.190 nan 0.000 0.436 174 M N 4.737 124.263 119.600 -0.123 0.000 2.167 174 M HA 0.673 5.152 4.480 -0.002 0.000 0.333 174 M C -2.844 173.411 176.300 -0.075 0.000 1.030 174 M CA -2.421 52.826 55.300 -0.088 0.000 0.963 174 M CB 1.954 34.524 32.600 -0.050 0.000 1.589 174 M HN 0.629 nan 8.290 nan 0.000 0.431 175 P HA 0.185 nan 4.420 nan 0.000 0.281 175 P C -1.015 176.250 177.300 -0.059 0.000 1.252 175 P CA 0.006 63.071 63.100 -0.058 0.000 0.778 175 P CB 0.918 32.592 31.700 -0.044 0.000 0.895 176 Q N 0.842 120.599 119.800 -0.072 0.000 2.396 176 Q HA 0.092 4.431 4.340 -0.002 0.000 0.209 176 Q C 0.762 176.735 176.000 -0.045 0.000 0.906 176 Q CA 0.770 56.531 55.803 -0.070 0.000 0.927 176 Q CB 0.409 29.086 28.738 -0.102 0.000 1.069 176 Q HN 0.636 nan 8.270 nan 0.000 0.523 177 T N -4.099 110.431 114.554 -0.041 0.000 2.841 177 T HA 0.335 4.684 4.350 -0.002 0.000 0.296 177 T C 0.262 174.945 174.700 -0.028 0.000 1.166 177 T CA -0.905 61.177 62.100 -0.030 0.000 1.007 177 T CB 1.748 70.599 68.868 -0.029 0.000 1.253 177 T HN -0.185 nan 8.240 nan 0.000 0.511 178 K N 0.159 120.546 120.400 -0.022 0.000 2.097 178 K HA 0.074 4.392 4.320 -0.002 0.000 0.205 178 K C 2.507 179.089 176.600 -0.029 0.000 1.050 178 K CA 1.214 57.488 56.287 -0.022 0.000 0.938 178 K CB -0.508 31.984 32.500 -0.014 0.000 0.718 178 K HN 0.667 nan 8.250 nan 0.000 0.442 179 A N 1.928 124.731 122.820 -0.029 0.000 1.933 179 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 179 A C 1.522 179.081 177.584 -0.042 0.000 1.175 179 A CA 1.849 53.866 52.037 -0.033 0.000 0.628 179 A CB -0.384 18.600 19.000 -0.028 0.000 0.814 179 A HN 0.170 nan 8.150 nan 0.000 0.444 180 D N -0.249 120.125 120.400 -0.043 0.000 2.178 180 D HA -0.099 4.539 4.640 -0.002 0.000 0.201 180 D C 2.032 178.298 176.300 -0.056 0.000 0.980 180 D CA 1.316 55.286 54.000 -0.050 0.000 0.842 180 D CB -0.317 40.451 40.800 -0.053 0.000 0.948 180 D HN 0.251 nan 8.370 nan 0.000 0.472 181 V N 1.005 120.887 119.914 -0.053 0.000 2.343 181 V HA -0.211 3.907 4.120 -0.002 0.000 0.247 181 V C 2.581 178.623 176.094 -0.086 0.000 1.051 181 V CA 1.139 63.403 62.300 -0.060 0.000 1.036 181 V CB -0.467 31.329 31.823 -0.045 0.000 0.654 181 V HN 0.217 nan 8.190 nan 0.000 0.451 182 L N -0.456 120.715 121.223 -0.086 0.000 2.201 182 L HA -0.125 4.213 4.340 -0.002 0.000 0.212 182 L C 2.566 179.368 176.870 -0.114 0.000 1.105 182 L CA 1.515 56.284 54.840 -0.117 0.000 0.775 182 L CB -1.025 40.980 42.059 -0.090 0.000 0.913 182 L HN 0.333 nan 8.230 nan 0.000 0.440 183 T N 0.471 114.976 114.554 -0.081 0.000 2.777 183 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 183 T C 1.935 176.591 174.700 -0.074 0.000 1.040 183 T CA 0.948 63.008 62.100 -0.067 0.000 1.141 183 T CB -0.135 68.703 68.868 -0.051 0.000 0.868 183 T HN 0.175 nan 8.240 nan 0.000 0.444 184 L N 1.087 122.262 121.223 -0.080 0.000 2.046 184 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 184 L C 2.184 178.994 176.870 -0.100 0.000 1.077 184 L CA 1.797 56.591 54.840 -0.077 0.000 0.747 184 L CB -0.996 41.020 42.059 -0.072 0.000 0.896 184 L HN 0.338 nan 8.230 nan 0.000 0.432 185 L N -0.582 120.542 121.223 -0.164 0.000 2.046 185 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 185 L C 2.497 179.226 176.870 -0.235 0.000 1.077 185 L CA 1.624 56.292 54.840 -0.286 0.000 0.747 185 L CB -0.923 40.808 42.059 -0.547 0.000 0.896 185 L HN 0.257 nan 8.230 nan 0.000 0.432 186 T N -0.026 114.426 114.554 -0.170 0.000 2.684 186 T HA -0.194 4.154 4.350 -0.002 0.000 0.267 186 T C 1.997 176.673 174.700 -0.040 0.000 1.036 186 T CA 1.464 63.508 62.100 -0.094 0.000 1.148 186 T CB -0.203 68.624 68.868 -0.068 0.000 0.863 186 T HN 0.461 nan 8.240 nan 0.000 0.436 187 A N 1.081 123.880 122.820 -0.035 0.000 1.933 187 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 187 A C 2.545 180.138 177.584 0.015 0.000 1.175 187 A CA 2.056 54.092 52.037 -0.002 0.000 0.628 187 A CB -1.167 17.826 19.000 -0.013 0.000 0.814 187 A HN 0.485 nan 8.150 nan 0.000 0.444 188 T N -0.334 114.219 114.554 -0.002 0.000 2.708 188 T HA -0.117 4.231 4.350 -0.002 0.000 0.266 188 T C 1.882 176.620 174.700 0.063 0.000 1.037 188 T CA 1.614 63.732 62.100 0.031 0.000 1.146 188 T CB -0.433 68.454 68.868 0.030 0.000 0.865 188 T HN 0.159 nan 8.240 nan 0.000 0.435 189 V N 1.566 121.514 119.914 0.057 0.000 2.295 189 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 189 V C 2.521 178.653 176.094 0.063 0.000 1.049 189 V CA 1.640 63.994 62.300 0.090 0.000 1.024 189 V CB -0.584 31.299 31.823 0.100 0.000 0.648 189 V HN 0.543 nan 8.190 nan 0.000 0.447 190 E N -0.551 119.680 120.200 0.053 0.000 2.077 190 E HA -0.287 4.062 4.350 -0.002 0.000 0.193 190 E C 2.117 178.774 176.600 0.096 0.000 0.989 190 E CA 1.667 58.102 56.400 0.059 0.000 0.800 190 E CB -0.255 29.489 29.700 0.073 0.000 0.746 190 E HN 0.465 nan 8.360 nan 0.000 0.452 191 M N 1.214 120.895 119.600 0.134 0.000 2.067 191 M HA -0.235 4.244 4.480 -0.002 0.000 0.260 191 M C 2.244 178.622 176.300 0.129 0.000 1.069 191 M CA 1.857 57.272 55.300 0.192 0.000 1.117 191 M CB -0.284 32.390 32.600 0.124 0.000 1.334 191 M HN -0.086 nan 8.290 nan 0.000 0.407 192 Q N 0.272 120.122 119.800 0.084 0.000 2.061 192 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 192 Q C 2.035 178.053 176.000 0.030 0.000 0.984 192 Q CA 2.585 58.425 55.803 0.061 0.000 0.846 192 Q CB -0.531 28.248 28.738 0.067 0.000 0.902 192 Q HN 0.747 nan 8.270 nan 0.000 0.421 193 E N -0.567 119.641 120.200 0.012 0.000 2.051 193 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 193 E C 1.780 178.327 176.600 -0.088 0.000 0.991 193 E CA 1.499 57.884 56.400 -0.025 0.000 0.799 193 E CB -0.017 29.670 29.700 -0.021 0.000 0.748 193 E HN 0.501 nan 8.360 nan 0.000 0.449 194 R N -1.868 118.526 120.500 -0.176 0.000 2.394 194 R HA 0.054 4.393 4.340 -0.002 0.000 0.220 194 R C 0.816 176.818 176.300 -0.498 0.000 0.887 194 R CA 0.185 56.055 56.100 -0.383 0.000 1.034 194 R CB 0.126 30.085 30.300 -0.567 0.000 1.179 194 R HN 0.168 nan 8.270 nan 0.000 0.561 195 Y N 1.027 121.334 120.300 0.012 0.000 2.526 195 Y HA 0.471 5.020 4.550 -0.002 0.000 0.265 195 Y C 1.076 176.983 175.900 0.012 0.000 1.092 195 Y CA -0.268 57.838 58.100 0.011 0.000 1.277 195 Y CB 0.365 38.830 38.460 0.008 0.000 1.228 195 Y HN 0.090 nan 8.280 nan 0.000 0.507 196 A N 1.612 124.523 122.820 0.153 0.000 2.488 196 A HA 0.247 4.566 4.320 -0.002 0.000 0.249 196 A C 0.275 177.899 177.584 0.066 0.000 1.083 196 A CA 0.508 52.605 52.037 0.100 0.000 0.768 196 A CB -0.219 18.828 19.000 0.079 0.000 1.017 196 A HN 0.446 nan 8.150 nan 0.000 0.496 197 D N 1.126 121.561 120.400 0.059 0.000 2.563 197 D HA 0.149 4.788 4.640 -0.002 0.000 0.237 197 D C 0.254 176.575 176.300 0.035 0.000 1.282 197 D CA -0.225 53.799 54.000 0.041 0.000 0.816 197 D CB -0.041 40.782 40.800 0.040 0.000 1.066 197 D HN 0.719 nan 8.370 nan 0.000 0.501 198 R N -1.552 118.972 120.500 0.039 0.000 2.747 198 R HA 0.605 4.944 4.340 -0.002 0.000 0.272 198 R C -3.343 172.981 176.300 0.039 0.000 1.032 198 R CA -1.532 54.589 56.100 0.035 0.000 0.896 198 R CB -0.161 30.162 30.300 0.037 0.000 1.253 198 R HN -0.292 nan 8.270 nan 0.000 0.461 199 P HA 0.253 nan 4.420 nan 0.000 0.271 199 P C -0.571 176.757 177.300 0.046 0.000 1.218 199 P CA -0.373 62.751 63.100 0.040 0.000 0.780 199 P CB 0.494 32.216 31.700 0.037 0.000 0.901 200 I N -1.361 119.238 120.570 0.049 0.000 2.934 200 I HA 0.646 4.814 4.170 -0.002 0.000 0.306 200 I C -1.021 175.129 176.117 0.056 0.000 1.110 200 I CA -1.360 59.969 61.300 0.048 0.000 1.019 200 I CB 2.326 40.353 38.000 0.044 0.000 1.227 200 I HN 0.090 nan 8.210 nan 0.000 0.434 201 I N 3.065 123.669 120.570 0.057 0.000 2.447 201 I HA 0.478 4.647 4.170 -0.002 0.000 0.287 201 I C -0.432 175.715 176.117 0.051 0.000 1.023 201 I CA -0.287 61.059 61.300 0.076 0.000 1.083 201 I CB 2.234 40.305 38.000 0.119 0.000 1.245 201 I HN 0.822 nan 8.210 nan 0.000 0.434 202 T N 5.000 119.586 114.554 0.052 0.000 2.906 202 T HA 0.853 5.202 4.350 -0.002 0.000 0.295 202 T C -0.682 174.034 174.700 0.026 0.000 1.061 202 T CA -0.807 61.304 62.100 0.018 0.000 1.000 202 T CB 2.252 71.125 68.868 0.009 0.000 1.103 202 T HN 0.530 nan 8.240 nan 0.000 0.486 203 M N 0.501 120.095 119.600 -0.010 0.000 2.414 203 M HA 0.560 5.039 4.480 -0.002 0.000 0.287 203 M C -1.426 174.846 176.300 -0.046 0.000 1.181 203 M CA -0.714 54.581 55.300 -0.008 0.000 0.933 203 M CB 1.410 34.016 32.600 0.010 0.000 1.732 203 M HN 0.672 nan 8.290 nan 0.000 0.486 204 S N 3.552 119.231 115.700 -0.036 0.000 2.422 204 S HA 0.691 5.159 4.470 -0.002 0.000 0.308 204 S C -0.087 174.489 174.600 -0.039 0.000 1.097 204 S CA -0.617 57.552 58.200 -0.051 0.000 1.099 204 S CB 0.459 63.633 63.200 -0.045 0.000 0.976 204 S HN 0.761 nan 8.310 nan 0.000 0.471 205 M N 3.463 123.027 119.600 -0.060 0.000 2.114 205 M HA 0.326 4.805 4.480 -0.002 0.000 0.293 205 M C 0.723 177.019 176.300 -0.007 0.000 1.201 205 M CA 0.156 55.434 55.300 -0.037 0.000 1.107 205 M CB 0.587 33.144 32.600 -0.072 0.000 1.405 205 M HN 1.080 nan 8.290 nan 0.000 0.486 206 S N -0.717 114.994 115.700 0.018 0.000 3.860 206 S HA -0.132 4.337 4.470 -0.002 0.000 0.712 206 S C 0.163 174.776 174.600 0.022 0.000 1.287 206 S CA 0.495 58.711 58.200 0.027 0.000 1.330 206 S CB -0.440 62.773 63.200 0.022 0.000 0.442 206 S HN 0.851 nan 8.310 nan 0.000 0.798 207 K N 0.466 120.880 120.400 0.023 0.000 2.147 207 K HA -0.077 4.241 4.320 -0.002 0.000 0.205 207 K C 2.278 178.888 176.600 0.016 0.000 1.049 207 K CA 1.872 58.172 56.287 0.022 0.000 0.936 207 K CB -0.742 31.770 32.500 0.021 0.000 0.722 207 K HN 0.706 nan 8.250 nan 0.000 0.446 208 T N 0.290 114.850 114.554 0.011 0.000 2.833 208 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 208 T C 1.753 176.454 174.700 0.002 0.000 1.054 208 T CA 1.481 63.584 62.100 0.005 0.000 1.135 208 T CB -0.183 68.684 68.868 -0.001 0.000 0.869 208 T HN 0.466 nan 8.240 nan 0.000 0.466 209 G N 0.304 109.104 108.800 0.001 0.000 3.284 209 G HA2 0.169 4.128 3.960 -0.002 0.000 0.236 209 G HA3 0.169 4.128 3.960 -0.002 0.000 0.236 209 G C 1.396 176.304 174.900 0.013 0.000 1.158 209 G CA -0.167 44.932 45.100 -0.003 0.000 0.774 209 G HN 0.369 nan 8.290 nan 0.000 0.545 210 V N 0.998 120.926 119.914 0.022 0.000 2.453 210 V HA -0.190 3.929 4.120 -0.002 0.000 0.252 210 V C 2.426 178.548 176.094 0.046 0.000 1.068 210 V CA 1.880 64.201 62.300 0.035 0.000 1.070 210 V CB -0.240 31.604 31.823 0.035 0.000 0.664 210 V HN 0.535 nan 8.190 nan 0.000 0.461 211 I N 0.567 121.165 120.570 0.046 0.000 2.315 211 I HA -0.258 3.911 4.170 -0.002 0.000 0.251 211 I C 2.531 178.702 176.117 0.091 0.000 1.125 211 I CA 2.172 63.514 61.300 0.070 0.000 1.392 211 I CB -0.198 37.845 38.000 0.071 0.000 1.065 211 I HN 0.631 nan 8.210 nan 0.000 0.424 212 S N 0.537 116.273 115.700 0.060 0.000 2.447 212 S HA -0.111 4.358 4.470 -0.002 0.000 0.233 212 S C 1.909 176.560 174.600 0.084 0.000 1.006 212 S CA 0.490 58.729 58.200 0.065 0.000 0.957 212 S CB -0.422 62.789 63.200 0.019 0.000 0.773 212 S HN 0.550 nan 8.310 nan 0.000 0.507 213 R N 0.108 120.655 120.500 0.077 0.000 2.280 213 R HA 0.386 4.725 4.340 -0.002 0.000 0.195 213 R C 1.484 177.834 176.300 0.083 0.000 0.935 213 R CA 0.345 56.496 56.100 0.086 0.000 1.033 213 R CB -0.119 30.231 30.300 0.083 0.000 0.964 213 R HN 0.424 nan 8.270 nan 0.000 0.489 214 L N -0.943 120.331 121.223 0.084 0.000 2.500 214 L HA 0.289 4.628 4.340 -0.002 0.000 0.219 214 L C 1.487 178.405 176.870 0.079 0.000 1.057 214 L CA 0.137 55.022 54.840 0.074 0.000 0.854 214 L CB 0.268 42.367 42.059 0.066 0.000 1.078 214 L HN -0.004 nan 8.230 nan 0.000 0.480 215 A N 0.147 123.038 122.820 0.120 0.000 2.684 215 A HA 0.387 4.706 4.320 -0.002 0.000 0.288 215 A C 1.773 179.432 177.584 0.125 0.000 1.337 215 A CA 0.400 52.509 52.037 0.120 0.000 0.946 215 A CB -0.616 18.525 19.000 0.234 0.000 1.093 215 A HN 0.312 nan 8.150 nan 0.000 0.543 216 G N -0.004 108.859 108.800 0.105 0.000 2.432 216 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 216 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 216 G C 1.269 176.201 174.900 0.054 0.000 1.135 216 G CA 1.063 46.223 45.100 0.099 0.000 0.767 216 G HN 0.655 nan 8.290 nan 0.000 0.550 217 E N -0.409 119.804 120.200 0.022 0.000 2.110 217 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 217 E C 2.428 179.001 176.600 -0.045 0.000 0.988 217 E CA 1.129 57.535 56.400 0.009 0.000 0.804 217 E CB -0.120 29.604 29.700 0.039 0.000 0.745 217 E HN 0.231 nan 8.360 nan 0.000 0.458 218 V N -0.557 119.270 119.914 -0.146 0.000 2.599 218 V HA -0.084 4.034 4.120 -0.002 0.000 0.245 218 V C 1.376 177.272 176.094 -0.330 0.000 1.046 218 V CA 1.190 63.306 62.300 -0.306 0.000 1.065 218 V CB -0.256 31.253 31.823 -0.525 0.000 0.703 218 V HN 0.275 nan 8.190 nan 0.000 0.464 219 F N 1.155 121.117 119.950 0.021 0.000 2.664 219 F HA 0.476 5.001 4.527 -0.002 0.000 0.296 219 F C 1.861 177.673 175.800 0.020 0.000 1.125 219 F CA 0.746 58.757 58.000 0.018 0.000 1.444 219 F CB -0.042 38.968 39.000 0.017 0.000 1.114 219 F HN 0.326 nan 8.300 nan 0.000 0.576 220 G N -0.241 108.654 108.800 0.159 0.000 2.148 220 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.157 220 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.157 220 G C 0.113 175.069 174.900 0.093 0.000 1.012 220 G CA 0.017 45.180 45.100 0.106 0.000 0.677 220 G HN 0.327 nan 8.290 nan 0.000 0.506 221 S N 0.074 115.835 115.700 0.102 0.000 2.475 221 S HA 0.698 5.167 4.470 -0.002 0.000 0.281 221 S C 1.398 176.038 174.600 0.067 0.000 1.198 221 S CA 0.790 59.041 58.200 0.084 0.000 1.063 221 S CB 1.266 64.522 63.200 0.094 0.000 0.972 221 S HN 1.453 nan 8.310 nan 0.000 0.486 222 A N 3.844 126.698 122.820 0.057 0.000 2.178 222 A HA 0.680 4.999 4.320 -0.002 0.000 0.211 222 A C 0.821 178.424 177.584 0.031 0.000 1.157 222 A CA 0.579 52.640 52.037 0.040 0.000 0.780 222 A CB -0.199 18.823 19.000 0.037 0.000 0.828 222 A HN 1.205 nan 8.150 nan 0.000 0.476 223 A N -2.082 120.764 122.820 0.044 0.000 2.609 223 A HA 0.716 5.035 4.320 -0.002 0.000 0.291 223 A C -0.519 177.101 177.584 0.059 0.000 1.096 223 A CA 0.126 52.177 52.037 0.023 0.000 0.684 223 A CB 0.937 19.934 19.000 -0.004 0.000 1.282 223 A HN 0.482 nan 8.150 nan 0.000 0.412 224 T N -0.150 114.420 114.554 0.026 0.000 2.982 224 T HA 0.622 4.971 4.350 -0.002 0.000 0.321 224 T C -1.810 172.920 174.700 0.050 0.000 1.229 224 T CA -0.261 61.904 62.100 0.107 0.000 1.044 224 T CB 0.397 69.317 68.868 0.087 0.000 1.184 224 T HN 0.480 nan 8.240 nan 0.000 0.477 225 F N 2.330 122.303 119.950 0.038 0.000 2.394 225 F HA 0.692 5.218 4.527 -0.002 0.000 0.340 225 F C 1.160 176.972 175.800 0.021 0.000 1.105 225 F CA 0.104 58.122 58.000 0.031 0.000 1.124 225 F CB 1.739 40.761 39.000 0.037 0.000 1.145 225 F HN 0.735 nan 8.300 nan 0.000 0.505 226 G N 0.625 109.505 108.800 0.133 0.000 2.685 226 G HA2 0.753 4.711 3.960 -0.002 0.000 0.298 226 G HA3 0.753 4.711 3.960 -0.002 0.000 0.298 226 G C -1.843 173.087 174.900 0.051 0.000 1.277 226 G CA -0.969 44.177 45.100 0.077 0.000 0.986 226 G HN 0.832 nan 8.290 nan 0.000 0.487 227 A N -0.618 122.210 122.820 0.013 0.000 2.342 227 A HA 0.662 4.981 4.320 -0.002 0.000 0.323 227 A C 0.684 178.217 177.584 -0.084 0.000 1.125 227 A CA -0.509 51.518 52.037 -0.017 0.000 0.785 227 A CB 1.751 20.760 19.000 0.015 0.000 1.221 227 A HN 0.714 nan 8.150 nan 0.000 0.463 228 V N 2.297 122.102 119.914 -0.181 0.000 2.278 228 V HA -0.036 4.083 4.120 -0.002 0.000 0.238 228 V C 2.038 178.075 176.094 -0.095 0.000 1.039 228 V CA 2.071 64.219 62.300 -0.253 0.000 1.017 228 V CB -0.489 30.930 31.823 -0.673 0.000 0.657 228 V HN 0.960 nan 8.190 nan 0.000 0.462 229 K N -0.414 119.968 120.400 -0.030 0.000 2.462 229 K HA 0.222 4.541 4.320 -0.002 0.000 0.201 229 K C 0.077 176.695 176.600 0.030 0.000 1.268 229 K CA 0.078 56.377 56.287 0.020 0.000 0.933 229 K CB 0.668 33.201 32.500 0.055 0.000 1.162 229 K HN 0.459 nan 8.250 nan 0.000 0.527 230 K N 0.659 121.084 120.400 0.042 0.000 2.443 230 K HA 0.593 4.912 4.320 -0.002 0.000 0.252 230 K C -1.029 175.593 176.600 0.037 0.000 0.933 230 K CA -0.779 55.531 56.287 0.038 0.000 0.792 230 K CB 2.388 34.911 32.500 0.039 0.000 1.185 230 K HN -0.117 nan 8.250 nan 0.000 0.425 231 A N 1.507 124.348 122.820 0.035 0.000 2.445 231 A HA 0.192 4.511 4.320 -0.002 0.000 0.242 231 A C 0.893 178.500 177.584 0.038 0.000 1.075 231 A CA -0.186 51.876 52.037 0.043 0.000 0.777 231 A CB 0.172 19.199 19.000 0.045 0.000 1.013 231 A HN 0.905 nan 8.150 nan 0.000 0.493 232 S N 0.340 116.067 115.700 0.046 0.000 2.556 232 S HA 0.545 5.014 4.470 -0.002 0.000 0.216 232 S C 0.425 175.043 174.600 0.031 0.000 0.970 232 S CA 0.403 58.619 58.200 0.025 0.000 0.912 232 S CB -0.237 62.979 63.200 0.027 0.000 0.790 232 S HN 1.992 nan 8.310 nan 0.000 0.504 233 A N 1.034 123.886 122.820 0.054 0.000 2.608 233 A HA 0.711 5.030 4.320 -0.002 0.000 0.292 233 A C -3.374 174.271 177.584 0.102 0.000 1.066 233 A CA -1.517 50.592 52.037 0.121 0.000 0.676 233 A CB 0.161 19.221 19.000 0.101 0.000 1.277 233 A HN 0.121 nan 8.150 nan 0.000 0.413 234 P HA 0.395 nan 4.420 nan 0.000 0.268 234 P C 1.073 178.410 177.300 0.062 0.000 1.204 234 P CA 2.006 65.162 63.100 0.093 0.000 0.768 234 P CB 0.803 32.573 31.700 0.115 0.000 0.842 235 G N 1.326 110.156 108.800 0.050 0.000 2.213 235 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.236 235 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.236 235 G C 0.141 175.070 174.900 0.048 0.000 0.991 235 G CA -0.390 44.736 45.100 0.042 0.000 0.629 235 G HN 0.577 nan 8.290 nan 0.000 0.517 236 Q N 0.769 120.603 119.800 0.057 0.000 2.330 236 Q HA 0.486 4.825 4.340 -0.002 0.000 0.279 236 Q C 1.032 177.065 176.000 0.054 0.000 1.024 236 Q CA 0.778 56.624 55.803 0.070 0.000 0.900 236 Q CB 0.864 29.654 28.738 0.087 0.000 1.221 236 Q HN 0.828 nan 8.270 nan 0.000 0.396 237 I N -1.627 118.974 120.570 0.052 0.000 2.947 237 I HA 0.512 4.681 4.170 -0.002 0.000 0.314 237 I C 0.126 176.259 176.117 0.028 0.000 1.028 237 I CA -1.142 60.180 61.300 0.037 0.000 1.077 237 I CB 1.739 39.759 38.000 0.034 0.000 1.274 237 I HN 0.562 nan 8.210 nan 0.000 0.485 238 S N 2.475 118.185 115.700 0.017 0.000 2.558 238 S HA 0.060 4.529 4.470 -0.002 0.000 0.288 238 S C 1.280 175.883 174.600 0.004 0.000 1.318 238 S CA -0.220 57.982 58.200 0.003 0.000 1.056 238 S CB 1.216 64.417 63.200 0.001 0.000 0.853 238 S HN 0.888 nan 8.310 nan 0.000 0.505 239 V N 1.483 121.391 119.914 -0.010 0.000 2.392 239 V HA -0.095 4.024 4.120 -0.002 0.000 0.249 239 V C 2.711 178.811 176.094 0.010 0.000 1.059 239 V CA 1.874 64.176 62.300 0.002 0.000 1.051 239 V CB -2.170 29.652 31.823 -0.000 0.000 0.658 239 V HN 1.039 nan 8.190 nan 0.000 0.455 240 A N 0.636 123.458 122.820 0.004 0.000 1.902 240 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 240 A C 1.972 179.561 177.584 0.008 0.000 1.181 240 A CA 1.969 54.009 52.037 0.005 0.000 0.623 240 A CB -0.805 18.197 19.000 0.002 0.000 0.818 240 A HN 0.564 nan 8.150 nan 0.000 0.443 241 D N -0.507 119.900 120.400 0.010 0.000 2.144 241 D HA -0.101 4.537 4.640 -0.002 0.000 0.200 241 D C 1.817 178.127 176.300 0.018 0.000 0.978 241 D CA 1.016 55.024 54.000 0.014 0.000 0.833 241 D CB -0.336 40.473 40.800 0.015 0.000 0.961 241 D HN 0.337 nan 8.370 nan 0.000 0.470 242 L N 0.956 122.191 121.223 0.020 0.000 2.017 242 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 242 L C 2.283 179.165 176.870 0.020 0.000 1.073 242 L CA 1.604 56.459 54.840 0.025 0.000 0.745 242 L CB -0.434 41.643 42.059 0.030 0.000 0.894 242 L HN -0.197 nan 8.230 nan 0.000 0.432 243 R N -0.809 119.699 120.500 0.014 0.000 2.081 243 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 243 R C 2.147 178.452 176.300 0.008 0.000 1.131 243 R CA 2.209 58.313 56.100 0.006 0.000 0.960 243 R CB -1.023 29.276 30.300 -0.001 0.000 0.856 243 R HN 0.434 nan 8.270 nan 0.000 0.436 244 T N -0.128 114.433 114.554 0.011 0.000 2.665 244 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 244 T C 1.781 176.492 174.700 0.019 0.000 1.035 244 T CA 1.797 63.905 62.100 0.013 0.000 1.151 244 T CB -0.360 68.515 68.868 0.012 0.000 0.862 244 T HN 0.043 nan 8.240 nan 0.000 0.438 245 V N 1.383 121.310 119.914 0.021 0.000 2.358 245 V HA -0.097 4.022 4.120 -0.002 0.000 0.246 245 V C 2.520 178.632 176.094 0.031 0.000 1.047 245 V CA 1.392 63.708 62.300 0.026 0.000 1.035 245 V CB -0.730 31.110 31.823 0.029 0.000 0.658 245 V HN 0.430 nan 8.190 nan 0.000 0.452 246 L N -0.249 120.991 121.223 0.028 0.000 2.042 246 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 246 L C 2.646 179.545 176.870 0.048 0.000 1.076 246 L CA 2.050 56.908 54.840 0.030 0.000 0.749 246 L CB -1.047 41.018 42.059 0.009 0.000 0.893 246 L HN 0.357 nan 8.230 nan 0.000 0.432 247 T N 0.099 114.676 114.554 0.039 0.000 2.746 247 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 247 T C 1.922 176.669 174.700 0.079 0.000 1.039 247 T CA 1.285 63.424 62.100 0.064 0.000 1.142 247 T CB -0.185 68.705 68.868 0.036 0.000 0.866 247 T HN 0.186 nan 8.240 nan 0.000 0.444 248 I N 0.635 121.233 120.570 0.047 0.000 2.226 248 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 248 I C 2.222 178.358 176.117 0.031 0.000 1.100 248 I CA 1.226 62.545 61.300 0.032 0.000 1.374 248 I CB -0.328 37.685 38.000 0.021 0.000 1.057 248 I HN 0.200 nan 8.210 nan 0.000 0.413 249 L N -0.411 120.837 121.223 0.041 0.000 2.093 249 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 249 L C 2.664 179.563 176.870 0.048 0.000 1.085 249 L CA 1.258 56.117 54.840 0.031 0.000 0.755 249 L CB -0.709 41.367 42.059 0.029 0.000 0.904 249 L HN 0.312 nan 8.230 nan 0.000 0.435 250 H N 0.129 119.188 119.070 -0.018 0.000 2.389 250 H HA -0.135 4.420 4.556 -0.003 0.000 0.299 250 H C 2.122 177.439 175.328 -0.019 0.000 1.081 250 H CA 1.590 57.626 56.048 -0.020 0.000 1.345 250 H CB 0.215 29.968 29.762 -0.015 0.000 1.393 250 H HN 0.314 nan 8.280 nan 0.000 0.520 251 Q N -0.044 119.734 119.800 -0.036 0.000 2.424 251 Q HA 0.231 4.570 4.340 -0.002 0.000 0.204 251 Q C 0.947 176.903 176.000 -0.074 0.000 0.933 251 Q CA 0.131 55.886 55.803 -0.081 0.000 0.929 251 Q CB 0.473 29.208 28.738 -0.006 0.000 1.037 251 Q HN 0.467 nan 8.270 nan 0.000 0.511 252 A N 0.000 122.785 122.820 -0.058 0.000 2.254 252 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 252 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 252 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486