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 3b8i_1_E DATA FIRST_RESID 4 DATA SEQUENCE ASHHELRAMF RALLDSSRCY HTASVFDPMS ARIAADLGFE CGILGGSVAS DATA SEQUENCE LQVLAAPDFA LITLSEFVEQ ATRIGRVARL PVIADADHGY GNALNVMRTV DATA SEQUENCE VELERAGIAA LTIEDTLLPA QFGRKSTDLI CVEEGVGKIR AALEARVDPA DATA SEQUENCE LTIIARTNAE LIDVDAVIQR TLAYQEAGAD GICLVGVRDF AHLEAIAEHL DATA SEQUENCE HIPLMLVTYG NPQLRDDARL ARLGVRVVVN GHAAYFAAIK ATYDCLREER DATA SEQUENCE GAVASDLTAS ELSKKYTFPE EYQAWARDYM EVK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.572 177.584 -0.020 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 19.004 19.000 0.007 0.000 0.831 5 S N 0.995 116.683 115.700 -0.021 0.000 2.624 5 S HA 0.419 4.889 4.470 0.000 0.000 0.263 5 S C 0.950 175.560 174.600 0.017 0.000 1.287 5 S CA 0.445 58.606 58.200 -0.065 0.000 0.990 5 S CB 0.088 63.274 63.200 -0.024 0.000 0.950 5 S HN 0.789 nan 8.310 nan 0.000 0.561 6 H N -0.430 118.657 119.070 0.027 0.000 2.352 6 H HA -0.153 4.403 4.556 0.000 0.000 0.299 6 H C 2.093 177.445 175.328 0.040 0.000 1.097 6 H CA 2.127 58.186 56.048 0.019 0.000 1.311 6 H CB -0.290 29.480 29.762 0.013 0.000 1.377 6 H HN 0.883 nan 8.280 nan 0.000 0.504 7 H N 0.999 120.129 119.070 0.100 0.000 2.353 7 H HA -0.099 4.457 4.556 0.000 0.000 0.300 7 H C 1.906 177.263 175.328 0.049 0.000 1.090 7 H CA 1.779 57.863 56.048 0.059 0.000 1.327 7 H CB 0.122 29.904 29.762 0.034 0.000 1.383 7 H HN 0.417 nan 8.280 nan 0.000 0.508 8 E N -0.179 120.005 120.200 -0.027 0.000 2.150 8 E HA -0.116 4.234 4.350 0.000 0.000 0.193 8 E C 2.261 178.825 176.600 -0.061 0.000 0.985 8 E CA 1.084 57.440 56.400 -0.073 0.000 0.814 8 E CB 0.001 29.701 29.700 -0.001 0.000 0.752 8 E HN 0.472 nan 8.360 nan 0.000 0.466 9 L N 0.470 121.688 121.223 -0.010 0.000 2.141 9 L HA -0.134 4.206 4.340 0.000 0.000 0.209 9 L C 2.436 179.312 176.870 0.011 0.000 1.094 9 L CA 1.013 55.859 54.840 0.011 0.000 0.763 9 L CB -0.278 41.802 42.059 0.035 0.000 0.908 9 L HN 0.014 nan 8.230 nan 0.000 0.437 10 R N 0.121 120.603 120.500 -0.031 0.000 2.081 10 R HA -0.114 4.226 4.340 0.000 0.000 0.235 10 R C 2.505 178.795 176.300 -0.016 0.000 1.131 10 R CA 1.313 57.405 56.100 -0.014 0.000 0.960 10 R CB -0.582 29.690 30.300 -0.047 0.000 0.856 10 R HN 0.347 nan 8.270 nan 0.000 0.436 11 A N 1.111 123.848 122.820 -0.139 0.000 1.908 11 A HA -0.196 4.124 4.320 0.000 0.000 0.218 11 A C 2.191 179.753 177.584 -0.037 0.000 1.181 11 A CA 1.477 53.449 52.037 -0.108 0.000 0.627 11 A CB -0.452 18.448 19.000 -0.166 0.000 0.818 11 A HN 0.199 nan 8.150 nan 0.000 0.445 12 M N -2.275 117.313 119.600 -0.020 0.000 2.080 12 M HA -0.122 4.358 4.480 0.000 0.000 0.260 12 M C 2.109 178.412 176.300 0.005 0.000 1.068 12 M CA 1.932 57.227 55.300 -0.008 0.000 1.109 12 M CB -0.425 32.178 32.600 0.004 0.000 1.342 12 M HN 0.520 nan 8.290 nan 0.000 0.405 13 F N 0.941 120.842 119.950 -0.082 0.000 2.102 13 F HA -0.179 4.348 4.527 0.000 0.000 0.298 13 F C 2.515 178.282 175.800 -0.055 0.000 1.105 13 F CA 1.604 59.558 58.000 -0.076 0.000 1.239 13 F CB -0.213 38.754 39.000 -0.056 0.000 0.991 13 F HN -0.037 nan 8.300 nan 0.000 0.474 14 R N 0.303 120.813 120.500 0.017 0.000 2.105 14 R HA -0.167 4.173 4.340 0.000 0.000 0.239 14 R C 2.302 178.541 176.300 -0.102 0.000 1.135 14 R CA 1.309 57.380 56.100 -0.050 0.000 0.967 14 R CB -1.332 28.975 30.300 0.011 0.000 0.861 14 R HN 0.410 nan 8.270 nan 0.000 0.442 15 A N 1.207 123.974 122.820 -0.088 0.000 1.968 15 A HA -0.044 4.276 4.320 0.000 0.000 0.217 15 A C 2.343 179.862 177.584 -0.110 0.000 1.169 15 A CA 0.745 52.738 52.037 -0.074 0.000 0.638 15 A CB -0.382 18.587 19.000 -0.051 0.000 0.812 15 A HN 0.156 nan 8.150 nan 0.000 0.446 16 L N -0.551 120.539 121.223 -0.221 0.000 2.046 16 L HA -0.183 4.157 4.340 0.000 0.000 0.208 16 L C 2.436 179.217 176.870 -0.148 0.000 1.077 16 L CA 1.111 55.778 54.840 -0.288 0.000 0.747 16 L CB -0.700 40.986 42.059 -0.621 0.000 0.896 16 L HN 0.343 nan 8.230 nan 0.000 0.432 17 L N -0.669 120.387 121.223 -0.278 0.000 2.141 17 L HA -0.187 4.153 4.340 0.000 0.000 0.209 17 L C 2.096 178.928 176.870 -0.062 0.000 1.094 17 L CA 1.016 55.747 54.840 -0.182 0.000 0.763 17 L CB -0.562 41.364 42.059 -0.222 0.000 0.908 17 L HN 0.336 nan 8.230 nan 0.000 0.437 18 D N -0.062 120.308 120.400 -0.050 0.000 2.312 18 D HA -0.050 4.590 4.640 0.000 0.000 0.211 18 D C 1.400 177.705 176.300 0.009 0.000 0.964 18 D CA 0.531 54.524 54.000 -0.012 0.000 0.877 18 D CB 0.292 41.085 40.800 -0.012 0.000 0.924 18 D HN 0.349 nan 8.370 nan 0.000 0.515 19 S N -0.143 115.575 115.700 0.032 0.000 2.634 19 S HA 0.055 4.525 4.470 0.000 0.000 0.254 19 S C 1.136 175.755 174.600 0.032 0.000 1.299 19 S CA -0.083 58.151 58.200 0.056 0.000 0.974 19 S CB 1.278 64.565 63.200 0.144 0.000 1.001 19 S HN 0.058 nan 8.310 nan 0.000 0.584 20 S N -1.071 114.637 115.700 0.013 0.000 2.593 20 S HA 0.368 4.838 4.470 0.000 0.000 0.236 20 S C 0.285 174.853 174.600 -0.054 0.000 0.991 20 S CA -0.829 57.363 58.200 -0.014 0.000 0.963 20 S CB -0.259 62.933 63.200 -0.013 0.000 0.865 20 S HN 0.632 nan 8.310 nan 0.000 0.488 21 R N 0.651 121.092 120.500 -0.098 0.000 2.787 21 R HA 0.662 5.002 4.340 0.000 0.000 0.271 21 R C -0.435 175.658 176.300 -0.345 0.000 0.993 21 R CA -0.672 55.264 56.100 -0.273 0.000 0.993 21 R CB 1.448 31.459 30.300 -0.481 0.000 1.155 21 R HN 0.528 nan 8.270 nan 0.000 0.486 22 C N 0.065 119.150 119.300 -0.359 0.000 2.391 22 C HA 0.705 5.165 4.460 0.000 0.000 0.339 22 C C -0.844 173.905 174.990 -0.401 0.000 1.205 22 C CA -1.091 57.758 59.018 -0.281 0.000 1.937 22 C CB -0.177 27.490 27.740 -0.122 0.000 2.341 22 C HN 0.687 nan 8.230 nan 0.000 0.516 23 Y N 0.265 120.555 120.300 -0.018 0.000 2.446 23 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 23 Y C 0.793 176.685 175.900 -0.012 0.000 0.984 23 Y CA -0.516 57.615 58.100 0.051 0.000 1.058 23 Y CB 1.082 39.571 38.460 0.048 0.000 1.220 23 Y HN 0.677 nan 8.280 nan 0.000 0.455 24 H N 1.726 120.937 119.070 0.234 0.000 2.552 24 H HA 0.195 4.751 4.556 0.000 0.000 0.311 24 H C -0.033 175.470 175.328 0.292 0.000 1.071 24 H CA -0.533 55.638 56.048 0.205 0.000 1.307 24 H CB 1.261 31.123 29.762 0.167 0.000 1.416 24 H HN 0.726 nan 8.280 nan 0.000 0.464 25 T N 0.563 115.259 114.554 0.237 0.000 2.926 25 T HA 0.351 4.701 4.350 0.000 0.000 0.307 25 T C 0.681 175.419 174.700 0.063 0.000 1.059 25 T CA -0.963 61.237 62.100 0.166 0.000 1.122 25 T CB 0.996 69.901 68.868 0.062 0.000 0.972 25 T HN 0.598 nan 8.240 nan 0.000 0.545 26 A N 2.221 124.863 122.820 -0.295 0.000 2.331 26 A HA 0.545 4.865 4.320 0.000 0.000 0.283 26 A C 0.693 178.118 177.584 -0.266 0.000 1.142 26 A CA -0.687 50.928 52.037 -0.704 0.000 0.812 26 A CB 0.419 18.576 19.000 -1.404 0.000 1.074 26 A HN 0.929 nan 8.150 nan 0.000 0.497 27 S N 1.523 117.143 115.700 -0.134 0.000 2.443 27 S HA 0.379 4.849 4.470 0.000 0.000 0.284 27 S C -0.415 174.229 174.600 0.074 0.000 1.206 27 S CA -0.223 58.046 58.200 0.115 0.000 1.074 27 S CB -0.500 62.864 63.200 0.274 0.000 0.963 27 S HN 0.636 nan 8.310 nan 0.000 0.501 28 V N 8.049 127.984 119.914 0.036 0.000 2.407 28 V HA 0.458 4.578 4.120 0.000 0.000 0.291 28 V C -0.160 175.894 176.094 -0.067 0.000 1.018 28 V CA -0.556 61.649 62.300 -0.158 0.000 0.842 28 V CB 0.986 32.712 31.823 -0.161 0.000 0.996 28 V HN 0.961 nan 8.190 nan 0.000 0.426 29 F N 1.304 121.212 119.950 -0.071 0.000 2.871 29 F HA 0.588 5.115 4.527 0.000 0.000 0.344 29 F C 0.095 175.840 175.800 -0.093 0.000 1.078 29 F CA -0.614 57.323 58.000 -0.104 0.000 1.149 29 F CB 0.407 39.319 39.000 -0.147 0.000 1.087 29 F HN 0.499 nan 8.300 nan 0.000 0.557 30 D N -0.897 119.374 120.400 -0.214 0.000 2.665 30 D HA 0.260 4.900 4.640 0.000 0.000 0.287 30 D C -2.623 173.575 176.300 -0.169 0.000 1.266 30 D CA -1.899 52.036 54.000 -0.107 0.000 0.830 30 D CB 0.833 41.657 40.800 0.039 0.000 1.356 30 D HN -0.239 nan 8.370 nan 0.000 0.437 31 P HA -0.157 nan 4.420 nan 0.000 0.216 31 P C 1.568 178.803 177.300 -0.108 0.000 1.150 31 P CA 1.368 64.412 63.100 -0.093 0.000 0.837 31 P CB 0.032 31.700 31.700 -0.054 0.000 0.786 32 M N 0.363 119.901 119.600 -0.104 0.000 2.117 32 M HA -0.093 4.387 4.480 0.000 0.000 0.262 32 M C 2.310 178.514 176.300 -0.160 0.000 1.065 32 M CA 2.246 57.488 55.300 -0.097 0.000 1.114 32 M CB -1.906 30.663 32.600 -0.052 0.000 1.361 32 M HN 0.082 nan 8.290 nan 0.000 0.408 33 S N 0.519 116.032 115.700 -0.311 0.000 2.402 33 S HA 0.025 4.495 4.470 0.000 0.000 0.229 33 S C 2.124 176.541 174.600 -0.305 0.000 1.021 33 S CA 0.943 58.888 58.200 -0.424 0.000 0.974 33 S CB -0.645 61.947 63.200 -1.013 0.000 0.800 33 S HN 0.418 nan 8.310 nan 0.000 0.484 34 A N 2.528 125.196 122.820 -0.253 0.000 1.877 34 A HA -0.022 4.298 4.320 0.000 0.000 0.216 34 A C 2.411 179.937 177.584 -0.096 0.000 1.186 34 A CA 1.316 53.256 52.037 -0.162 0.000 0.620 34 A CB -0.624 18.299 19.000 -0.130 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.443 35 R N -0.770 119.680 120.500 -0.083 0.000 2.081 35 R HA -0.056 4.284 4.340 0.000 0.000 0.235 35 R C 2.033 178.320 176.300 -0.023 0.000 1.131 35 R CA 1.568 57.643 56.100 -0.042 0.000 0.960 35 R CB -0.464 29.814 30.300 -0.036 0.000 0.856 35 R HN 0.586 nan 8.270 nan 0.000 0.436 36 I N 0.371 120.917 120.570 -0.039 0.000 2.142 36 I HA -0.282 3.888 4.170 0.000 0.000 0.240 36 I C 2.591 178.731 176.117 0.038 0.000 1.078 36 I CA 1.351 62.647 61.300 -0.007 0.000 1.343 36 I CB -0.380 37.601 38.000 -0.031 0.000 1.046 36 I HN 0.196 nan 8.210 nan 0.000 0.405 37 A N 0.598 123.408 122.820 -0.017 0.000 1.908 37 A HA -0.227 4.093 4.320 0.000 0.000 0.218 37 A C 2.494 180.198 177.584 0.200 0.000 1.181 37 A CA 2.112 54.176 52.037 0.045 0.000 0.627 37 A CB -0.910 17.977 19.000 -0.188 0.000 0.818 37 A HN 0.465 nan 8.150 nan 0.000 0.445 38 A N -0.214 122.660 122.820 0.090 0.000 1.873 38 A HA -0.152 4.168 4.320 0.000 0.000 0.215 38 A C 1.833 179.468 177.584 0.084 0.000 1.186 38 A CA 2.026 54.115 52.037 0.087 0.000 0.616 38 A CB -0.789 18.234 19.000 0.039 0.000 0.823 38 A HN 0.531 nan 8.150 nan 0.000 0.442 39 D N -0.102 120.337 120.400 0.065 0.000 2.158 39 D HA -0.150 4.490 4.640 0.000 0.000 0.197 39 D C 1.532 177.873 176.300 0.068 0.000 0.995 39 D CA 1.297 55.330 54.000 0.054 0.000 0.846 39 D CB -0.210 40.614 40.800 0.040 0.000 0.941 39 D HN 0.423 nan 8.370 nan 0.000 0.456 40 L N -1.330 119.964 121.223 0.119 0.000 2.599 40 L HA 0.259 4.599 4.340 0.000 0.000 0.230 40 L C 1.688 178.570 176.870 0.020 0.000 1.141 40 L CA 0.439 55.339 54.840 0.101 0.000 0.877 40 L CB 0.012 42.191 42.059 0.199 0.000 1.009 40 L HN 0.322 nan 8.230 nan 0.000 0.447 41 G N -0.644 108.194 108.800 0.063 0.000 2.141 41 G HA2 -0.288 3.672 3.960 0.000 0.000 0.231 41 G HA3 -0.288 3.672 3.960 0.000 0.000 0.231 41 G C 0.173 175.071 174.900 -0.002 0.000 0.984 41 G CA -0.595 44.508 45.100 0.005 0.000 0.660 41 G HN 0.155 nan 8.290 nan 0.000 0.525 42 F N 1.217 121.188 119.950 0.034 0.000 2.607 42 F HA 0.351 4.878 4.527 0.000 0.000 0.374 42 F C 1.746 177.562 175.800 0.027 0.000 1.104 42 F CA 0.571 58.600 58.000 0.048 0.000 1.296 42 F CB 0.653 39.682 39.000 0.048 0.000 1.085 42 F HN 0.103 nan 8.300 nan 0.000 0.584 43 E N 1.367 121.673 120.200 0.176 0.000 2.106 43 E HA -0.062 4.288 4.350 0.000 0.000 0.192 43 E C 0.222 176.863 176.600 0.069 0.000 0.984 43 E CA 1.151 57.565 56.400 0.024 0.000 0.806 43 E CB -0.010 29.555 29.700 -0.224 0.000 0.750 43 E HN 0.580 nan 8.360 nan 0.000 0.458 44 C N -2.681 116.716 119.300 0.162 0.000 3.239 44 C HA 0.898 5.358 4.460 0.000 0.000 0.317 44 C C 0.244 175.303 174.990 0.115 0.000 1.310 44 C CA -0.611 58.501 59.018 0.157 0.000 1.371 44 C CB 1.341 29.238 27.740 0.260 0.000 1.714 44 C HN 0.247 nan 8.230 nan 0.000 0.473 45 G N 0.105 108.926 108.800 0.035 0.000 2.630 45 G HA2 0.782 4.742 3.960 0.000 0.000 0.296 45 G HA3 0.782 4.742 3.960 0.000 0.000 0.296 45 G C -1.875 173.017 174.900 -0.015 0.000 1.285 45 G CA -0.698 44.382 45.100 -0.033 0.000 0.958 45 G HN 1.393 nan 8.290 nan 0.000 0.479 46 I N 0.375 120.949 120.570 0.007 0.000 2.478 46 I HA 0.485 4.655 4.170 0.000 0.000 0.287 46 I C -1.175 175.008 176.117 0.110 0.000 1.042 46 I CA -0.984 60.354 61.300 0.062 0.000 1.067 46 I CB 1.887 39.951 38.000 0.106 0.000 1.233 46 I HN 0.382 nan 8.210 nan 0.000 0.431 47 L N 8.655 129.925 121.223 0.078 0.000 2.295 47 L HA 0.707 5.047 4.340 0.000 0.000 0.288 47 L C 0.361 177.337 176.870 0.177 0.000 1.079 47 L CA 0.283 55.180 54.840 0.094 0.000 0.830 47 L CB 0.324 42.373 42.059 -0.016 0.000 1.200 47 L HN 0.706 nan 8.230 nan 0.000 0.438 48 G N 3.041 111.870 108.800 0.048 0.000 2.415 48 G HA2 0.400 4.360 3.960 0.000 0.000 0.269 48 G HA3 0.400 4.360 3.960 0.000 0.000 0.269 48 G C 0.819 175.735 174.900 0.027 0.000 1.209 48 G CA -0.113 44.950 45.100 -0.061 0.000 0.835 48 G HN 0.905 nan 8.290 nan 0.000 0.534 49 G N 0.758 109.557 108.800 -0.002 0.000 2.422 49 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 49 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 49 G C 2.154 177.010 174.900 -0.073 0.000 1.146 49 G CA 1.743 46.792 45.100 -0.086 0.000 0.769 49 G HN 0.936 nan 8.290 nan 0.000 0.547 50 S N 0.264 115.896 115.700 -0.113 0.000 2.382 50 S HA -0.092 4.378 4.470 0.000 0.000 0.228 50 S C 2.265 176.741 174.600 -0.206 0.000 1.027 50 S CA 1.443 59.567 58.200 -0.127 0.000 0.991 50 S CB -0.458 62.705 63.200 -0.062 0.000 0.823 50 S HN 0.113 nan 8.310 nan 0.000 0.469 51 V N 2.505 122.204 119.914 -0.358 0.000 2.379 51 V HA -0.014 4.106 4.120 0.000 0.000 0.245 51 V C 3.149 178.992 176.094 -0.418 0.000 1.044 51 V CA 1.442 63.400 62.300 -0.570 0.000 1.036 51 V CB -1.494 29.854 31.823 -0.792 0.000 0.664 51 V HN 0.659 nan 8.190 nan 0.000 0.453 52 A N -0.557 122.169 122.820 -0.156 0.000 1.933 52 A HA -0.238 4.082 4.320 0.000 0.000 0.218 52 A C 2.553 180.121 177.584 -0.026 0.000 1.175 52 A CA 2.195 54.219 52.037 -0.021 0.000 0.628 52 A CB -0.735 18.413 19.000 0.247 0.000 0.814 52 A HN 0.470 nan 8.150 nan 0.000 0.444 53 S N -0.452 115.225 115.700 -0.038 0.000 2.368 53 S HA -0.100 4.370 4.470 0.000 0.000 0.225 53 S C 1.931 176.497 174.600 -0.056 0.000 1.030 53 S CA 1.409 59.585 58.200 -0.039 0.000 0.999 53 S CB -0.507 62.649 63.200 -0.074 0.000 0.844 53 S HN 0.506 nan 8.310 nan 0.000 0.459 54 L N 0.785 121.953 121.223 -0.093 0.000 2.017 54 L HA -0.161 4.179 4.340 0.000 0.000 0.208 54 L C 2.879 179.760 176.870 0.019 0.000 1.073 54 L CA 1.591 56.421 54.840 -0.017 0.000 0.745 54 L CB -0.657 41.433 42.059 0.051 0.000 0.894 54 L HN 0.397 nan 8.230 nan 0.000 0.432 55 Q N -0.720 119.043 119.800 -0.062 0.000 2.083 55 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 55 Q C 2.329 178.348 176.000 0.031 0.000 0.969 55 Q CA 1.243 57.056 55.803 0.017 0.000 0.838 55 Q CB 0.017 28.736 28.738 -0.031 0.000 0.900 55 Q HN 0.352 nan 8.270 nan 0.000 0.436 56 V N 0.197 120.120 119.914 0.015 0.000 2.446 56 V HA -0.113 4.007 4.120 0.000 0.000 0.244 56 V C 1.750 177.866 176.094 0.038 0.000 1.039 56 V CA 1.349 63.667 62.300 0.030 0.000 1.045 56 V CB -0.045 31.801 31.823 0.038 0.000 0.681 56 V HN 0.303 nan 8.190 nan 0.000 0.459 57 L N -0.656 120.590 121.223 0.037 0.000 2.749 57 L HA 0.515 4.855 4.340 0.000 0.000 0.242 57 L C 1.243 178.142 176.870 0.049 0.000 1.103 57 L CA 0.513 55.386 54.840 0.055 0.000 0.906 57 L CB 0.025 42.128 42.059 0.074 0.000 1.228 57 L HN 0.263 nan 8.230 nan 0.000 0.517 58 A N 1.299 124.137 122.820 0.030 0.000 2.687 58 A HA -0.040 4.280 4.320 0.000 0.000 0.299 58 A C 0.433 178.030 177.584 0.020 0.000 1.497 58 A CA 0.775 52.825 52.037 0.022 0.000 0.751 58 A CB -1.923 17.065 19.000 -0.020 0.000 1.048 58 A HN 0.483 nan 8.150 nan 0.000 0.464 59 A N -0.546 122.254 122.820 -0.033 0.000 2.384 59 A HA 0.952 5.272 4.320 0.000 0.000 0.312 59 A C -2.505 174.862 177.584 -0.362 0.000 1.113 59 A CA -1.721 50.210 52.037 -0.177 0.000 0.779 59 A CB 1.080 19.998 19.000 -0.136 0.000 1.307 59 A HN 0.282 nan 8.150 nan 0.000 0.436 60 P HA 0.160 nan 4.420 nan 0.000 0.274 60 P C -0.642 176.189 177.300 -0.782 0.000 1.260 60 P CA -0.090 62.482 63.100 -0.881 0.000 0.793 60 P CB 0.424 31.139 31.700 -1.641 0.000 1.048 61 D N 0.091 120.148 120.400 -0.572 0.000 2.801 61 D HA 0.075 4.715 4.640 0.000 0.000 0.232 61 D C -0.484 175.836 176.300 0.035 0.000 1.128 61 D CA 0.156 54.034 54.000 -0.202 0.000 1.003 61 D CB -1.193 39.556 40.800 -0.085 0.000 1.110 61 D HN 0.065 nan 8.370 nan 0.000 0.477 62 F N 0.604 120.482 119.950 -0.119 0.000 2.668 62 F HA 0.380 4.907 4.527 0.000 0.000 0.301 62 F C 1.493 177.242 175.800 -0.085 0.000 1.106 62 F CA -0.878 57.059 58.000 -0.106 0.000 1.289 62 F CB -0.677 38.253 39.000 -0.116 0.000 1.006 62 F HN 0.242 nan 8.300 nan 0.000 0.535 63 A N 0.239 123.107 122.820 0.080 0.000 2.800 63 A HA -0.229 4.091 4.320 0.000 0.000 0.292 63 A C 1.032 178.676 177.584 0.100 0.000 1.474 63 A CA 0.882 52.931 52.037 0.020 0.000 0.744 63 A CB -2.271 16.666 19.000 -0.104 0.000 1.044 63 A HN 0.436 nan 8.150 nan 0.000 0.489 64 L N -0.802 120.492 121.223 0.120 0.000 2.298 64 L HA 0.303 4.643 4.340 0.000 0.000 0.209 64 L C 1.514 178.472 176.870 0.147 0.000 1.084 64 L CA 0.410 55.335 54.840 0.143 0.000 0.816 64 L CB 0.054 42.200 42.059 0.145 0.000 0.967 64 L HN 0.721 nan 8.230 nan 0.000 0.460 65 I N 1.033 121.691 120.570 0.147 0.000 2.752 65 I HA -0.060 4.110 4.170 0.000 0.000 0.287 65 I C 0.755 177.017 176.117 0.243 0.000 1.188 65 I CA 0.104 61.507 61.300 0.173 0.000 1.427 65 I CB 0.946 39.053 38.000 0.178 0.000 1.365 65 I HN 0.202 nan 8.210 nan 0.000 0.585 66 T N 4.362 119.006 114.554 0.152 0.000 2.899 66 T HA 0.140 4.490 4.350 0.000 0.000 0.284 66 T C 0.966 175.593 174.700 -0.121 0.000 1.004 66 T CA -0.804 61.356 62.100 0.099 0.000 1.043 66 T CB 1.543 70.436 68.868 0.041 0.000 1.013 66 T HN 0.600 nan 8.240 nan 0.000 0.518 67 L N 2.081 123.031 121.223 -0.455 0.000 2.021 67 L HA -0.129 4.211 4.340 0.000 0.000 0.215 67 L C 2.629 179.323 176.870 -0.293 0.000 1.074 67 L CA 2.156 56.520 54.840 -0.793 0.000 0.760 67 L CB -1.376 40.319 42.059 -0.607 0.000 0.889 67 L HN 0.870 nan 8.230 nan 0.000 0.433 68 S N -0.649 114.958 115.700 -0.155 0.000 2.370 68 S HA -0.229 4.241 4.470 0.000 0.000 0.226 68 S C 1.788 176.350 174.600 -0.063 0.000 1.033 68 S CA 1.652 59.799 58.200 -0.088 0.000 1.011 68 S CB -0.349 62.820 63.200 -0.052 0.000 0.852 68 S HN 0.589 nan 8.310 nan 0.000 0.457 69 E N 0.041 120.222 120.200 -0.031 0.000 2.047 69 E HA -0.086 4.264 4.350 0.000 0.000 0.191 69 E C 1.773 178.380 176.600 0.012 0.000 0.987 69 E CA 0.903 57.304 56.400 0.003 0.000 0.799 69 E CB -0.216 29.510 29.700 0.043 0.000 0.752 69 E HN 0.462 nan 8.360 nan 0.000 0.449 70 F N 1.112 120.990 119.950 -0.120 0.000 2.091 70 F HA -0.254 4.273 4.527 0.000 0.000 0.299 70 F C 2.079 177.810 175.800 -0.115 0.000 1.103 70 F CA 1.177 59.111 58.000 -0.110 0.000 1.228 70 F CB -0.311 38.613 39.000 -0.127 0.000 0.984 70 F HN -0.173 nan 8.300 nan 0.000 0.477 71 V N 0.161 119.971 119.914 -0.174 0.000 2.407 71 V HA -0.279 3.841 4.120 0.000 0.000 0.248 71 V C 2.295 178.265 176.094 -0.207 0.000 1.055 71 V CA 2.045 64.215 62.300 -0.217 0.000 1.049 71 V CB -0.723 31.024 31.823 -0.127 0.000 0.662 71 V HN 0.359 nan 8.190 nan 0.000 0.455 72 E N 0.097 120.207 120.200 -0.150 0.000 2.110 72 E HA -0.221 4.129 4.350 0.000 0.000 0.193 72 E C 2.213 178.727 176.600 -0.144 0.000 0.988 72 E CA 1.292 57.621 56.400 -0.117 0.000 0.804 72 E CB -0.198 29.459 29.700 -0.071 0.000 0.745 72 E HN 0.524 nan 8.360 nan 0.000 0.458 73 Q N -0.031 119.651 119.800 -0.197 0.000 2.079 73 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 73 Q C 2.208 178.045 176.000 -0.272 0.000 0.974 73 Q CA 1.494 57.170 55.803 -0.210 0.000 0.840 73 Q CB -0.625 27.977 28.738 -0.226 0.000 0.898 73 Q HN 0.419 nan 8.270 nan 0.000 0.430 74 A N 0.576 123.154 122.820 -0.405 0.000 1.902 74 A HA -0.154 4.166 4.320 0.000 0.000 0.217 74 A C 2.366 179.809 177.584 -0.234 0.000 1.181 74 A CA 1.998 53.817 52.037 -0.364 0.000 0.623 74 A CB -0.855 17.880 19.000 -0.440 0.000 0.818 74 A HN 0.379 nan 8.150 nan 0.000 0.443 75 T N -0.323 114.117 114.554 -0.190 0.000 2.708 75 T HA -0.151 4.199 4.350 0.000 0.000 0.266 75 T C 2.060 176.704 174.700 -0.093 0.000 1.037 75 T CA 1.601 63.625 62.100 -0.127 0.000 1.146 75 T CB -0.256 68.554 68.868 -0.097 0.000 0.865 75 T HN 0.515 nan 8.240 nan 0.000 0.435 76 R N 0.369 120.813 120.500 -0.093 0.000 2.096 76 R HA -0.052 4.288 4.340 0.000 0.000 0.240 76 R C 2.438 178.695 176.300 -0.070 0.000 1.139 76 R CA 1.495 57.555 56.100 -0.068 0.000 0.952 76 R CB -0.575 29.688 30.300 -0.062 0.000 0.854 76 R HN 0.406 nan 8.270 nan 0.000 0.436 77 I N -0.333 120.177 120.570 -0.100 0.000 2.226 77 I HA -0.175 3.995 4.170 0.000 0.000 0.245 77 I C 2.482 178.553 176.117 -0.078 0.000 1.100 77 I CA 1.473 62.711 61.300 -0.104 0.000 1.374 77 I CB -0.568 37.348 38.000 -0.139 0.000 1.057 77 I HN 0.338 nan 8.210 nan 0.000 0.413 78 G N 0.596 109.342 108.800 -0.090 0.000 2.471 78 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 78 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 78 G C 1.739 176.705 174.900 0.110 0.000 1.125 78 G CA 0.178 45.249 45.100 -0.048 0.000 0.775 78 G HN 0.323 nan 8.290 nan 0.000 0.548 79 R N -0.230 120.297 120.500 0.044 0.000 2.148 79 R HA -0.014 4.326 4.340 0.000 0.000 0.227 79 R C 2.319 178.634 176.300 0.026 0.000 1.103 79 R CA 1.498 57.624 56.100 0.044 0.000 0.983 79 R CB -0.154 30.151 30.300 0.008 0.000 0.874 79 R HN 0.528 nan 8.270 nan 0.000 0.451 80 V N -3.793 116.127 119.914 0.010 0.000 3.612 80 V HA 0.416 4.536 4.120 0.000 0.000 0.268 80 V C 0.737 176.830 176.094 -0.001 0.000 1.365 80 V CA -0.098 62.200 62.300 -0.004 0.000 1.044 80 V CB 0.262 32.071 31.823 -0.023 0.000 0.820 80 V HN 0.056 nan 8.190 nan 0.000 0.444 81 A N 1.327 124.151 122.820 0.006 0.000 2.488 81 A HA 0.512 4.832 4.320 0.000 0.000 0.249 81 A C 0.985 178.578 177.584 0.014 0.000 1.083 81 A CA 0.047 52.081 52.037 -0.005 0.000 0.768 81 A CB -0.008 18.979 19.000 -0.023 0.000 1.017 81 A HN 0.576 nan 8.150 nan 0.000 0.496 82 R N 1.053 121.558 120.500 0.007 0.000 2.508 82 R HA 0.253 4.593 4.340 0.000 0.000 0.300 82 R C -0.250 176.061 176.300 0.019 0.000 0.970 82 R CA 0.039 56.147 56.100 0.014 0.000 1.102 82 R CB 0.057 30.363 30.300 0.011 0.000 1.246 82 R HN 0.783 nan 8.270 nan 0.000 0.539 83 L N -1.992 119.241 121.223 0.017 0.000 2.388 83 L HA 0.771 5.112 4.340 0.000 0.000 0.264 83 L C -2.827 174.051 176.870 0.012 0.000 0.998 83 L CA -2.619 52.237 54.840 0.027 0.000 0.817 83 L CB 2.083 44.170 42.059 0.047 0.000 1.338 83 L HN -0.238 nan 8.230 nan 0.000 0.414 84 P HA 0.114 nan 4.420 nan 0.000 0.267 84 P C -0.791 176.461 177.300 -0.080 0.000 1.205 84 P CA -0.046 63.046 63.100 -0.014 0.000 0.765 84 P CB 1.558 33.307 31.700 0.083 0.000 0.828 85 V N 5.271 125.092 119.914 -0.155 0.000 2.459 85 V HA 0.365 4.485 4.120 0.000 0.000 0.295 85 V C 0.685 176.629 176.094 -0.250 0.000 1.029 85 V CA -0.787 61.415 62.300 -0.163 0.000 0.874 85 V CB 1.605 33.349 31.823 -0.132 0.000 0.985 85 V HN 0.390 nan 8.190 nan 0.000 0.438 86 I N 3.525 123.965 120.570 -0.218 0.000 2.353 86 I HA 0.617 4.787 4.170 0.000 0.000 0.293 86 I C 0.554 176.633 176.117 -0.063 0.000 0.992 86 I CA -0.278 60.896 61.300 -0.210 0.000 1.268 86 I CB 1.556 39.467 38.000 -0.147 0.000 1.387 86 I HN 0.704 nan 8.210 nan 0.000 0.478 87 A N 4.357 127.166 122.820 -0.018 0.000 2.260 87 A HA 0.277 4.597 4.320 0.000 0.000 0.314 87 A C -0.383 177.311 177.584 0.184 0.000 1.257 87 A CA -0.529 51.596 52.037 0.146 0.000 0.871 87 A CB 0.389 19.493 19.000 0.172 0.000 1.166 87 A HN 0.721 nan 8.150 nan 0.000 0.522 88 D N 3.198 123.731 120.400 0.221 0.000 2.367 88 D HA 0.309 4.949 4.640 0.000 0.000 0.255 88 D C 0.896 177.161 176.300 -0.058 0.000 1.300 88 D CA 0.575 54.626 54.000 0.085 0.000 0.959 88 D CB 0.598 41.436 40.800 0.063 0.000 1.064 88 D HN 0.454 nan 8.370 nan 0.000 0.509 89 A N 4.108 126.913 122.820 -0.025 0.000 2.327 89 A HA 0.110 4.430 4.320 0.000 0.000 0.228 89 A C 1.041 178.545 177.584 -0.133 0.000 1.275 89 A CA -0.074 51.932 52.037 -0.052 0.000 0.875 89 A CB -0.272 18.785 19.000 0.094 0.000 0.925 89 A HN 0.769 nan 8.150 nan 0.000 0.493 90 D N -0.424 119.868 120.400 -0.179 0.000 3.452 90 D HA -0.247 4.393 4.640 0.000 0.000 0.164 90 D C 0.558 176.829 176.300 -0.049 0.000 1.074 90 D CA 1.981 55.894 54.000 -0.146 0.000 1.069 90 D CB -0.818 39.818 40.800 -0.273 0.000 0.527 90 D HN 0.791 nan 8.370 nan 0.000 0.558 91 H N 1.024 119.925 119.070 -0.283 0.000 2.526 91 H HA 0.388 4.944 4.556 0.000 0.000 0.274 91 H C 1.431 176.673 175.328 -0.144 0.000 0.999 91 H CA 1.458 57.396 56.048 -0.184 0.000 1.157 91 H CB 0.174 29.834 29.762 -0.169 0.000 1.407 91 H HN 0.791 nan 8.280 nan 0.000 0.568 92 G N 0.636 109.206 108.800 -0.384 0.000 2.136 92 G HA2 -0.344 3.616 3.960 0.000 0.000 0.242 92 G HA3 -0.344 3.616 3.960 0.000 0.000 0.242 92 G C -0.114 174.603 174.900 -0.305 0.000 0.989 92 G CA -0.040 44.926 45.100 -0.223 0.000 0.682 92 G HN 0.492 nan 8.290 nan 0.000 0.522 93 Y N -2.302 117.424 120.300 -0.957 0.000 4.032 93 Y HA -0.025 4.525 4.550 0.000 0.000 0.230 93 Y C 1.724 177.413 175.900 -0.351 0.000 1.202 93 Y CA 2.054 59.813 58.100 -0.569 0.000 1.878 93 Y CB -1.391 36.950 38.460 -0.199 0.000 1.586 93 Y HN 1.976 nan 8.280 nan 0.000 0.673 94 G N -0.752 107.816 108.800 -0.387 0.000 2.366 94 G HA2 0.199 4.159 3.960 0.000 0.000 0.190 94 G HA3 0.199 4.159 3.960 0.000 0.000 0.190 94 G C -0.577 174.295 174.900 -0.046 0.000 1.299 94 G CA -0.410 44.654 45.100 -0.060 0.000 1.056 94 G HN 0.572 nan 8.290 nan 0.000 0.468 95 N N 0.291 118.985 118.700 -0.010 0.000 2.431 95 N HA 0.627 5.367 4.740 0.000 0.000 0.289 95 N C 1.726 177.223 175.510 -0.021 0.000 1.277 95 N CA 0.878 53.926 53.050 -0.003 0.000 0.972 95 N CB 0.249 38.742 38.487 0.010 0.000 1.143 95 N HN 1.395 nan 8.380 nan 0.000 0.578 96 A N -0.861 121.951 122.820 -0.013 0.000 1.986 96 A HA -0.121 4.199 4.320 0.000 0.000 0.220 96 A C 1.947 179.523 177.584 -0.014 0.000 1.171 96 A CA 1.308 53.334 52.037 -0.017 0.000 0.640 96 A CB -0.909 18.085 19.000 -0.010 0.000 0.811 96 A HN 0.507 nan 8.150 nan 0.000 0.451 97 L N -0.252 120.966 121.223 -0.008 0.000 2.109 97 L HA -0.082 4.258 4.340 0.000 0.000 0.207 97 L C 1.923 178.788 176.870 -0.008 0.000 1.086 97 L CA 1.969 56.805 54.840 -0.006 0.000 0.760 97 L CB -1.130 40.929 42.059 -0.001 0.000 0.910 97 L HN 0.442 nan 8.230 nan 0.000 0.437 98 N N -1.329 117.364 118.700 -0.011 0.000 2.270 98 N HA -0.112 4.628 4.740 0.000 0.000 0.181 98 N C 1.831 177.331 175.510 -0.016 0.000 1.016 98 N CA 0.749 53.792 53.050 -0.010 0.000 0.870 98 N CB -0.113 38.367 38.487 -0.012 0.000 0.979 98 N HN 0.038 nan 8.380 nan 0.000 0.431 99 V N 1.219 121.114 119.914 -0.032 0.000 2.392 99 V HA -0.269 3.851 4.120 0.000 0.000 0.249 99 V C 2.094 178.180 176.094 -0.013 0.000 1.059 99 V CA 1.565 63.847 62.300 -0.031 0.000 1.051 99 V CB -0.481 31.316 31.823 -0.044 0.000 0.658 99 V HN 0.387 nan 8.190 nan 0.000 0.455 100 M N -1.009 118.584 119.600 -0.012 0.000 2.086 100 M HA -0.160 4.320 4.480 0.000 0.000 0.261 100 M C 2.473 178.769 176.300 -0.007 0.000 1.067 100 M CA 1.800 57.095 55.300 -0.008 0.000 1.116 100 M CB -0.546 32.050 32.600 -0.006 0.000 1.348 100 M HN 0.201 nan 8.290 nan 0.000 0.407 101 R N -0.246 120.250 120.500 -0.008 0.000 2.083 101 R HA -0.114 4.226 4.340 0.000 0.000 0.237 101 R C 2.216 178.509 176.300 -0.012 0.000 1.137 101 R CA 1.958 58.051 56.100 -0.011 0.000 0.951 101 R CB -1.022 29.270 30.300 -0.014 0.000 0.851 101 R HN 0.392 nan 8.270 nan 0.000 0.434 102 T N 1.023 115.577 114.554 -0.001 0.000 2.699 102 T HA -0.130 4.220 4.350 0.000 0.000 0.268 102 T C 2.018 176.727 174.700 0.016 0.000 1.036 102 T CA 1.545 63.655 62.100 0.016 0.000 1.147 102 T CB -0.220 68.693 68.868 0.075 0.000 0.862 102 T HN 0.020 nan 8.240 nan 0.000 0.446 103 V N 0.908 120.826 119.914 0.008 0.000 2.307 103 V HA -0.131 3.989 4.120 0.000 0.000 0.245 103 V C 2.654 178.744 176.094 -0.006 0.000 1.045 103 V CA 1.224 63.525 62.300 0.002 0.000 1.024 103 V CB -0.674 31.148 31.823 -0.000 0.000 0.651 103 V HN 0.311 nan 8.190 nan 0.000 0.449 104 V N -0.142 119.767 119.914 -0.008 0.000 2.287 104 V HA -0.225 3.895 4.120 0.000 0.000 0.248 104 V C 2.651 178.732 176.094 -0.021 0.000 1.053 104 V CA 1.929 64.222 62.300 -0.012 0.000 1.027 104 V CB -0.636 31.180 31.823 -0.011 0.000 0.646 104 V HN 0.536 nan 8.190 nan 0.000 0.447 105 E N 0.085 120.268 120.200 -0.028 0.000 2.051 105 E HA -0.164 4.186 4.350 0.000 0.000 0.192 105 E C 2.201 178.768 176.600 -0.054 0.000 0.991 105 E CA 1.292 57.667 56.400 -0.042 0.000 0.799 105 E CB -0.434 29.234 29.700 -0.052 0.000 0.748 105 E HN 0.514 nan 8.360 nan 0.000 0.449 106 L N 0.645 121.844 121.223 -0.041 0.000 2.072 106 L HA -0.117 4.223 4.340 0.000 0.000 0.205 106 L C 2.629 179.450 176.870 -0.082 0.000 1.079 106 L CA 0.989 55.794 54.840 -0.058 0.000 0.752 106 L CB -0.328 41.731 42.059 -0.001 0.000 0.906 106 L HN 0.153 nan 8.230 nan 0.000 0.436 107 E N 0.524 120.692 120.200 -0.053 0.000 2.038 107 E HA -0.303 4.047 4.350 0.000 0.000 0.195 107 E C 2.374 178.940 176.600 -0.058 0.000 1.000 107 E CA 1.456 57.827 56.400 -0.049 0.000 0.803 107 E CB 0.015 29.706 29.700 -0.015 0.000 0.750 107 E HN 0.256 nan 8.360 nan 0.000 0.448 108 R N -0.130 120.345 120.500 -0.041 0.000 2.081 108 R HA -0.150 4.190 4.340 0.000 0.000 0.235 108 R C 2.272 178.536 176.300 -0.061 0.000 1.131 108 R CA 1.217 57.303 56.100 -0.024 0.000 0.960 108 R CB -0.301 29.989 30.300 -0.017 0.000 0.856 108 R HN 0.211 nan 8.270 nan 0.000 0.436 109 A N -0.473 122.279 122.820 -0.114 0.000 1.986 109 A HA -0.073 4.247 4.320 0.000 0.000 0.220 109 A C 1.591 178.967 177.584 -0.347 0.000 1.171 109 A CA 1.847 53.782 52.037 -0.170 0.000 0.640 109 A CB -0.533 18.358 19.000 -0.181 0.000 0.811 109 A HN 0.634 nan 8.150 nan 0.000 0.451 110 G N -2.814 105.709 108.800 -0.462 0.000 2.159 110 G HA2 -0.098 3.862 3.960 0.000 0.000 0.170 110 G HA3 -0.098 3.862 3.960 0.000 0.000 0.170 110 G C -0.012 174.546 174.900 -0.570 0.000 1.007 110 G CA -0.047 44.447 45.100 -1.008 0.000 0.672 110 G HN 0.380 nan 8.290 nan 0.000 0.507 111 I N 1.530 121.907 120.570 -0.322 0.000 2.813 111 I HA 0.503 4.673 4.170 0.000 0.000 0.287 111 I C 1.713 177.715 176.117 -0.191 0.000 1.196 111 I CA 0.855 62.019 61.300 -0.227 0.000 1.421 111 I CB 1.380 39.278 38.000 -0.171 0.000 1.365 111 I HN 0.379 nan 8.210 nan 0.000 0.591 112 A N 5.473 128.157 122.820 -0.228 0.000 2.030 112 A HA 0.689 5.009 4.320 0.000 0.000 0.215 112 A C 0.731 178.128 177.584 -0.312 0.000 1.164 112 A CA 1.038 52.927 52.037 -0.247 0.000 0.697 112 A CB -0.188 18.638 19.000 -0.291 0.000 0.827 112 A HN 0.853 nan 8.150 nan 0.000 0.457 113 A N -0.946 121.648 122.820 -0.376 0.000 2.612 113 A HA 0.635 4.955 4.320 0.000 0.000 0.293 113 A C -1.234 176.244 177.584 -0.177 0.000 1.075 113 A CA -0.445 51.407 52.037 -0.307 0.000 0.680 113 A CB 0.667 19.313 19.000 -0.591 0.000 1.279 113 A HN 1.147 nan 8.150 nan 0.000 0.411 114 L N -1.185 119.993 121.223 -0.076 0.000 2.393 114 L HA 0.990 5.330 4.340 0.000 0.000 0.260 114 L C -0.136 176.735 176.870 0.000 0.000 1.002 114 L CA -0.420 54.409 54.840 -0.019 0.000 0.818 114 L CB 2.005 44.069 42.059 0.008 0.000 1.369 114 L HN 0.871 nan 8.230 nan 0.000 0.412 115 T N -0.198 114.365 114.554 0.015 0.000 2.855 115 T HA 0.790 5.140 4.350 0.000 0.000 0.281 115 T C -0.382 174.310 174.700 -0.012 0.000 1.007 115 T CA -0.532 61.571 62.100 0.005 0.000 1.009 115 T CB 1.282 70.157 68.868 0.012 0.000 0.983 115 T HN 0.558 nan 8.240 nan 0.000 0.455 116 I N 3.389 123.936 120.570 -0.037 0.000 2.410 116 I HA 0.336 4.506 4.170 0.000 0.000 0.286 116 I C 0.396 176.466 176.117 -0.078 0.000 1.009 116 I CA -0.644 60.619 61.300 -0.062 0.000 1.111 116 I CB 1.603 39.554 38.000 -0.083 0.000 1.262 116 I HN 0.930 nan 8.210 nan 0.000 0.443 117 E N 4.767 124.938 120.200 -0.048 0.000 2.250 117 E HA 0.317 4.667 4.350 0.000 0.000 0.269 117 E C -0.612 175.973 176.600 -0.024 0.000 1.018 117 E CA -0.551 55.831 56.400 -0.029 0.000 0.873 117 E CB 1.614 31.311 29.700 -0.005 0.000 1.134 117 E HN 0.531 nan 8.360 nan 0.000 0.403 118 D N 0.614 121.017 120.400 0.005 0.000 2.358 118 D HA 0.028 4.668 4.640 0.000 0.000 0.224 118 D C -0.248 176.074 176.300 0.037 0.000 1.123 118 D CA -0.339 53.679 54.000 0.031 0.000 0.833 118 D CB -0.225 40.642 40.800 0.113 0.000 0.946 118 D HN 0.239 nan 8.370 nan 0.000 0.505 119 T N 1.202 115.764 114.554 0.013 0.000 2.928 119 T HA 0.036 4.386 4.350 0.000 0.000 0.305 119 T C 0.441 175.115 174.700 -0.042 0.000 1.035 119 T CA -0.458 61.631 62.100 -0.018 0.000 1.145 119 T CB 0.947 69.787 68.868 -0.047 0.000 0.963 119 T HN 0.217 nan 8.240 nan 0.000 0.545 120 L N 5.117 126.313 121.223 -0.044 0.000 2.407 120 L HA 0.420 4.760 4.340 0.000 0.000 0.282 120 L C -0.905 175.887 176.870 -0.131 0.000 1.110 120 L CA -0.175 54.633 54.840 -0.053 0.000 0.863 120 L CB -0.183 41.862 42.059 -0.024 0.000 1.207 120 L HN 0.532 nan 8.230 nan 0.000 0.454 121 L N 6.715 127.795 121.223 -0.238 0.000 2.388 121 L HA 0.646 4.986 4.340 0.000 0.000 0.264 121 L C -1.999 174.671 176.870 -0.334 0.000 0.998 121 L CA -1.761 52.817 54.840 -0.438 0.000 0.817 121 L CB 2.312 43.804 42.059 -0.945 0.000 1.338 121 L HN 0.503 nan 8.230 nan 0.000 0.414 122 P HA 0.211 nan 4.420 nan 0.000 0.279 122 P C -0.721 176.512 177.300 -0.112 0.000 1.282 122 P CA -0.509 62.492 63.100 -0.166 0.000 0.788 122 P CB 0.580 32.245 31.700 -0.060 0.000 1.139 123 A N 0.626 123.380 122.820 -0.110 0.000 2.587 123 A HA -0.018 4.302 4.320 0.000 0.000 0.233 123 A C 0.386 177.946 177.584 -0.039 0.000 1.049 123 A CA 0.372 52.349 52.037 -0.100 0.000 0.754 123 A CB -0.741 18.162 19.000 -0.161 0.000 0.977 123 A HN 0.511 nan 8.150 nan 0.000 0.509 124 Q N 0.330 120.115 119.800 -0.025 0.000 2.222 124 Q HA 0.431 4.771 4.340 0.000 0.000 0.252 124 Q C -0.423 175.612 176.000 0.058 0.000 0.926 124 Q CA -0.556 55.269 55.803 0.036 0.000 0.899 124 Q CB 1.598 30.356 28.738 0.033 0.000 1.250 124 Q HN 0.688 nan 8.270 nan 0.000 0.441 125 F N 1.079 121.020 119.950 -0.014 0.000 2.629 125 F HA 0.127 4.654 4.527 0.000 0.000 0.377 125 F C 1.392 177.187 175.800 -0.008 0.000 1.101 125 F CA 1.898 59.895 58.000 -0.004 0.000 1.301 125 F CB 0.286 39.291 39.000 0.007 0.000 1.062 125 F HN 0.838 nan 8.300 nan 0.000 0.583 126 G N 4.723 113.034 108.800 -0.814 0.000 2.196 126 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 126 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 126 G C 0.368 175.125 174.900 -0.237 0.000 0.975 126 G CA 0.262 45.013 45.100 -0.581 0.000 0.648 126 G HN 0.721 nan 8.290 nan 0.000 0.538 127 R N -0.061 120.341 120.500 -0.162 0.000 2.275 127 R HA 0.565 4.905 4.340 0.000 0.000 0.326 127 R C 1.297 177.532 176.300 -0.109 0.000 0.973 127 R CA 0.265 56.307 56.100 -0.098 0.000 0.854 127 R CB 1.088 31.355 30.300 -0.054 0.000 1.156 127 R HN 0.275 nan 8.270 nan 0.000 0.487 128 K N 1.446 121.784 120.400 -0.103 0.000 2.288 128 K HA -0.033 4.288 4.320 0.000 0.000 0.201 128 K C 1.093 177.644 176.600 -0.081 0.000 1.048 128 K CA 1.254 57.482 56.287 -0.098 0.000 0.956 128 K CB -0.067 32.381 32.500 -0.087 0.000 0.746 128 K HN 0.701 nan 8.250 nan 0.000 0.461 129 S N -0.146 115.515 115.700 -0.065 0.000 2.603 129 S HA 0.318 4.788 4.470 0.000 0.000 0.268 129 S C 0.336 174.905 174.600 -0.052 0.000 1.317 129 S CA 0.065 58.235 58.200 -0.050 0.000 1.012 129 S CB 1.237 64.416 63.200 -0.035 0.000 0.926 129 S HN 0.416 nan 8.310 nan 0.000 0.539 130 T N 1.360 115.890 114.554 -0.041 0.000 2.771 130 T HA 0.379 4.729 4.350 0.000 0.000 0.291 130 T C -1.064 173.623 174.700 -0.023 0.000 0.954 130 T CA -0.616 61.461 62.100 -0.038 0.000 1.045 130 T CB -0.036 68.814 68.868 -0.031 0.000 0.917 130 T HN 0.672 nan 8.240 nan 0.000 0.484 131 D N 3.473 123.859 120.400 -0.023 0.000 2.423 131 D HA 0.469 5.109 4.640 0.000 0.000 0.235 131 D C -0.253 176.045 176.300 -0.004 0.000 1.011 131 D CA -0.450 53.544 54.000 -0.010 0.000 0.963 131 D CB 2.017 42.811 40.800 -0.009 0.000 1.349 131 D HN 0.485 nan 8.370 nan 0.000 0.508 132 L N 1.139 122.369 121.223 0.011 0.000 2.334 132 L HA 0.498 4.838 4.340 0.000 0.000 0.272 132 L C 0.789 177.676 176.870 0.029 0.000 1.020 132 L CA -1.089 53.766 54.840 0.025 0.000 0.812 132 L CB 1.539 43.624 42.059 0.043 0.000 1.264 132 L HN 0.315 nan 8.230 nan 0.000 0.439 133 I N -0.501 120.092 120.570 0.039 0.000 2.882 133 I HA 0.190 4.361 4.170 0.000 0.000 0.286 133 I C 0.584 176.736 176.117 0.059 0.000 1.139 133 I CA -0.880 60.446 61.300 0.044 0.000 1.379 133 I CB 0.946 38.973 38.000 0.045 0.000 1.410 133 I HN 0.779 nan 8.210 nan 0.000 0.594 134 C N 4.042 123.372 119.300 0.052 0.000 2.703 134 C HA 0.132 4.592 4.460 0.000 0.000 0.411 134 C C 1.982 177.022 174.990 0.084 0.000 1.290 134 C CA -0.113 58.937 59.018 0.053 0.000 2.054 134 C CB 0.795 28.559 27.740 0.039 0.000 2.732 134 C HN 0.873 nan 8.230 nan 0.000 0.650 135 V N 2.241 122.200 119.914 0.074 0.000 2.332 135 V HA -0.152 3.968 4.120 0.000 0.000 0.248 135 V C 2.503 178.685 176.094 0.147 0.000 1.055 135 V CA 2.732 65.097 62.300 0.107 0.000 1.038 135 V CB -0.764 31.058 31.823 -0.001 0.000 0.651 135 V HN 1.027 nan 8.190 nan 0.000 0.450 136 E N 0.248 120.500 120.200 0.086 0.000 2.070 136 E HA -0.279 4.071 4.350 0.000 0.000 0.197 136 E C 2.158 178.806 176.600 0.079 0.000 1.004 136 E CA 1.947 58.392 56.400 0.076 0.000 0.805 136 E CB -0.351 29.377 29.700 0.046 0.000 0.744 136 E HN 0.831 nan 8.360 nan 0.000 0.451 137 E N -0.012 120.230 120.200 0.070 0.000 2.077 137 E HA -0.151 4.199 4.350 0.000 0.000 0.193 137 E C 2.206 178.837 176.600 0.050 0.000 0.989 137 E CA 1.188 57.619 56.400 0.052 0.000 0.800 137 E CB -0.357 29.369 29.700 0.042 0.000 0.746 137 E HN 0.305 nan 8.360 nan 0.000 0.452 138 G N 0.709 109.566 108.800 0.095 0.000 2.440 138 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 138 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 138 G C 1.668 176.551 174.900 -0.028 0.000 1.154 138 G CA 1.058 46.177 45.100 0.032 0.000 0.767 138 G HN 0.254 nan 8.290 nan 0.000 0.552 139 V N 1.501 121.531 119.914 0.193 0.000 2.332 139 V HA -0.110 4.010 4.120 0.000 0.000 0.248 139 V C 3.123 179.245 176.094 0.048 0.000 1.055 139 V CA 2.121 64.517 62.300 0.161 0.000 1.038 139 V CB -1.007 30.920 31.823 0.173 0.000 0.651 139 V HN 0.461 nan 8.190 nan 0.000 0.450 140 G N -0.617 108.205 108.800 0.036 0.000 2.408 140 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 140 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 140 G C 1.659 176.551 174.900 -0.013 0.000 1.150 140 G CA 0.676 45.784 45.100 0.014 0.000 0.776 140 G HN 0.462 nan 8.290 nan 0.000 0.542 141 K N -0.159 120.218 120.400 -0.037 0.000 2.026 141 K HA -0.032 4.288 4.320 0.000 0.000 0.208 141 K C 2.407 178.960 176.600 -0.079 0.000 1.048 141 K CA 0.881 57.131 56.287 -0.063 0.000 0.929 141 K CB -0.190 32.257 32.500 -0.087 0.000 0.713 141 K HN 0.192 nan 8.250 nan 0.000 0.439 142 I N 1.388 121.888 120.570 -0.117 0.000 2.163 142 I HA -0.229 3.942 4.170 0.000 0.000 0.240 142 I C 2.245 178.339 176.117 -0.039 0.000 1.081 142 I CA 1.418 62.655 61.300 -0.104 0.000 1.353 142 I CB -1.089 36.819 38.000 -0.152 0.000 1.054 142 I HN 0.172 nan 8.210 nan 0.000 0.407 143 R N 0.850 121.341 120.500 -0.014 0.000 2.091 143 R HA -0.166 4.174 4.340 0.000 0.000 0.238 143 R C 2.359 178.658 176.300 -0.002 0.000 1.136 143 R CA 1.648 57.750 56.100 0.003 0.000 0.959 143 R CB -0.565 29.744 30.300 0.015 0.000 0.856 143 R HN 0.385 nan 8.270 nan 0.000 0.437 144 A N 1.547 124.362 122.820 -0.009 0.000 1.883 144 A HA -0.181 4.139 4.320 0.000 0.000 0.217 144 A C 2.450 180.027 177.584 -0.010 0.000 1.186 144 A CA 1.900 53.931 52.037 -0.009 0.000 0.624 144 A CB -0.782 18.210 19.000 -0.013 0.000 0.822 144 A HN 0.421 nan 8.150 nan 0.000 0.444 145 A N -0.462 122.347 122.820 -0.018 0.000 1.908 145 A HA -0.063 4.257 4.320 0.000 0.000 0.218 145 A C 2.165 179.746 177.584 -0.004 0.000 1.181 145 A CA 1.583 53.611 52.037 -0.015 0.000 0.627 145 A CB -0.623 18.362 19.000 -0.026 0.000 0.818 145 A HN 0.488 nan 8.150 nan 0.000 0.445 146 L N -0.979 120.243 121.223 -0.001 0.000 2.141 146 L HA -0.161 4.179 4.340 0.000 0.000 0.209 146 L C 2.589 179.466 176.870 0.011 0.000 1.094 146 L CA 1.526 56.372 54.840 0.009 0.000 0.763 146 L CB -0.346 41.721 42.059 0.014 0.000 0.908 146 L HN 0.471 nan 8.230 nan 0.000 0.437 147 E N 0.712 120.916 120.200 0.008 0.000 2.072 147 E HA -0.163 4.187 4.350 0.000 0.000 0.190 147 E C 2.118 178.722 176.600 0.006 0.000 0.982 147 E CA 1.423 57.828 56.400 0.008 0.000 0.803 147 E CB -0.081 29.623 29.700 0.006 0.000 0.755 147 E HN 0.329 nan 8.360 nan 0.000 0.453 148 A N 0.695 123.517 122.820 0.004 0.000 2.066 148 A HA -0.048 4.272 4.320 0.000 0.000 0.218 148 A C 1.466 179.053 177.584 0.005 0.000 1.157 148 A CA 0.446 52.485 52.037 0.002 0.000 0.670 148 A CB -0.556 18.444 19.000 -0.001 0.000 0.804 148 A HN 0.183 nan 8.150 nan 0.000 0.453 149 R N -0.100 120.405 120.500 0.009 0.000 2.585 149 R HA 0.214 4.554 4.340 0.000 0.000 0.275 149 R C 0.450 176.760 176.300 0.016 0.000 1.018 149 R CA 0.260 56.368 56.100 0.014 0.000 1.072 149 R CB 0.514 30.826 30.300 0.020 0.000 0.953 149 R HN 0.066 nan 8.270 nan 0.000 0.419 150 V N 2.086 122.010 119.914 0.017 0.000 2.602 150 V HA -0.041 4.079 4.120 0.000 0.000 0.235 150 V C 0.359 176.467 176.094 0.023 0.000 1.087 150 V CA 0.704 63.013 62.300 0.015 0.000 1.117 150 V CB -0.311 31.518 31.823 0.009 0.000 0.820 150 V HN 0.812 nan 8.190 nan 0.000 0.490 151 D N 2.480 122.902 120.400 0.037 0.000 2.363 151 D HA 0.038 4.678 4.640 0.000 0.000 0.263 151 D C -1.459 174.893 176.300 0.088 0.000 1.258 151 D CA -1.836 52.205 54.000 0.069 0.000 0.907 151 D CB 1.519 42.389 40.800 0.118 0.000 1.107 151 D HN 0.181 nan 8.370 nan 0.000 0.495 152 P HA -0.055 nan 4.420 nan 0.000 0.229 152 P C 0.915 178.273 177.300 0.097 0.000 1.160 152 P CA 0.438 63.586 63.100 0.079 0.000 0.777 152 P CB 0.201 31.942 31.700 0.068 0.000 0.814 153 A N 0.021 122.925 122.820 0.141 0.000 2.067 153 A HA -0.058 4.262 4.320 0.000 0.000 0.219 153 A C 1.240 178.871 177.584 0.078 0.000 1.158 153 A CA 0.201 52.300 52.037 0.103 0.000 0.661 153 A CB -1.359 17.679 19.000 0.063 0.000 0.801 153 A HN 0.258 nan 8.150 nan 0.000 0.452 154 L N 1.127 122.395 121.223 0.076 0.000 2.525 154 L HA 0.163 4.503 4.340 0.000 0.000 0.278 154 L C -0.120 176.782 176.870 0.053 0.000 1.218 154 L CA 0.843 55.709 54.840 0.044 0.000 0.878 154 L CB 0.361 42.437 42.059 0.029 0.000 1.127 154 L HN 0.150 nan 8.230 nan 0.000 0.492 155 T N 6.607 121.194 114.554 0.054 0.000 2.799 155 T HA 0.505 4.855 4.350 0.000 0.000 0.286 155 T C -0.156 174.575 174.700 0.050 0.000 0.973 155 T CA -0.291 61.866 62.100 0.095 0.000 1.035 155 T CB 0.750 69.758 68.868 0.233 0.000 0.932 155 T HN 0.316 nan 8.240 nan 0.000 0.469 156 I N 4.692 125.293 120.570 0.052 0.000 2.355 156 I HA 0.417 4.587 4.170 0.000 0.000 0.288 156 I C -0.146 175.992 176.117 0.035 0.000 0.999 156 I CA -0.654 60.663 61.300 0.028 0.000 1.163 156 I CB 1.081 39.090 38.000 0.015 0.000 1.316 156 I HN 0.572 nan 8.210 nan 0.000 0.454 157 I N 5.209 125.797 120.570 0.029 0.000 2.378 157 I HA 0.477 4.647 4.170 0.000 0.000 0.291 157 I C 0.505 176.621 176.117 -0.001 0.000 0.992 157 I CA -0.650 60.671 61.300 0.035 0.000 1.154 157 I CB 1.949 39.985 38.000 0.059 0.000 1.315 157 I HN 0.591 nan 8.210 nan 0.000 0.448 158 A N 7.036 129.851 122.820 -0.008 0.000 2.320 158 A HA 0.561 4.881 4.320 0.000 0.000 0.287 158 A C -0.104 177.489 177.584 0.015 0.000 1.181 158 A CA -0.395 51.602 52.037 -0.066 0.000 0.831 158 A CB 0.444 19.386 19.000 -0.096 0.000 1.102 158 A HN 0.825 nan 8.150 nan 0.000 0.513 159 R N 1.822 122.318 120.500 -0.006 0.000 2.514 159 R HA 0.650 4.991 4.340 0.000 0.000 0.301 159 R C -0.552 175.797 176.300 0.081 0.000 0.962 159 R CA -0.073 56.049 56.100 0.038 0.000 0.882 159 R CB 1.564 31.874 30.300 0.016 0.000 1.143 159 R HN 0.716 nan 8.270 nan 0.000 0.452 160 T N 1.199 115.814 114.554 0.102 0.000 2.838 160 T HA 0.319 4.669 4.350 0.000 0.000 0.292 160 T C -1.571 173.169 174.700 0.066 0.000 1.113 160 T CA -0.796 61.372 62.100 0.114 0.000 1.008 160 T CB 1.347 70.318 68.868 0.172 0.000 1.259 160 T HN 0.610 nan 8.240 nan 0.000 0.520 161 N N 1.085 119.822 118.700 0.063 0.000 2.518 161 N HA 0.525 5.265 4.740 0.000 0.000 0.254 161 N C 0.329 175.872 175.510 0.056 0.000 0.979 161 N CA -0.326 52.758 53.050 0.056 0.000 0.930 161 N CB 1.415 39.934 38.487 0.055 0.000 1.152 161 N HN 0.669 nan 8.380 nan 0.000 0.505 162 A N 2.782 125.633 122.820 0.051 0.000 2.238 162 A HA 0.009 4.329 4.320 0.000 0.000 0.208 162 A C 1.639 179.319 177.584 0.159 0.000 1.177 162 A CA 0.473 52.554 52.037 0.074 0.000 0.804 162 A CB -0.193 18.786 19.000 -0.036 0.000 0.823 162 A HN 0.796 nan 8.150 nan 0.000 0.482 163 E N 0.027 120.296 120.200 0.115 0.000 2.122 163 E HA -0.017 4.333 4.350 0.000 0.000 0.190 163 E C 1.530 178.166 176.600 0.061 0.000 0.977 163 E CA 0.440 56.897 56.400 0.095 0.000 0.820 163 E CB -0.092 29.654 29.700 0.077 0.000 0.770 163 E HN 0.620 nan 8.360 nan 0.000 0.462 164 L N 1.282 122.537 121.223 0.052 0.000 2.395 164 L HA 0.121 4.461 4.340 0.000 0.000 0.218 164 L C 1.146 178.035 176.870 0.032 0.000 1.130 164 L CA 0.314 55.175 54.840 0.034 0.000 0.826 164 L CB -0.297 41.780 42.059 0.029 0.000 0.941 164 L HN 0.228 nan 8.230 nan 0.000 0.451 165 I N -5.553 115.043 120.570 0.044 0.000 2.969 165 I HA 0.465 4.635 4.170 0.000 0.000 0.307 165 I C -0.990 175.157 176.117 0.050 0.000 1.149 165 I CA -1.127 60.196 61.300 0.038 0.000 1.008 165 I CB 1.736 39.755 38.000 0.032 0.000 1.232 165 I HN -0.289 nan 8.210 nan 0.000 0.435 166 D N 2.016 122.438 120.400 0.036 0.000 2.357 166 D HA 0.031 4.671 4.640 0.000 0.000 0.242 166 D C 1.072 177.411 176.300 0.064 0.000 1.153 166 D CA -0.185 53.840 54.000 0.041 0.000 0.918 166 D CB 2.435 43.248 40.800 0.021 0.000 1.181 166 D HN 0.494 nan 8.370 nan 0.000 0.435 167 V N 1.831 121.798 119.914 0.089 0.000 2.469 167 V HA -0.264 3.856 4.120 0.000 0.000 0.251 167 V C 1.763 177.895 176.094 0.063 0.000 1.064 167 V CA 2.469 64.840 62.300 0.118 0.000 1.066 167 V CB -0.368 31.550 31.823 0.158 0.000 0.667 167 V HN 0.573 nan 8.190 nan 0.000 0.461 168 D N 0.747 121.172 120.400 0.041 0.000 2.097 168 D HA -0.151 4.489 4.640 0.000 0.000 0.195 168 D C 2.069 178.371 176.300 0.003 0.000 0.989 168 D CA 1.804 55.817 54.000 0.022 0.000 0.827 168 D CB -0.675 40.134 40.800 0.015 0.000 0.966 168 D HN 0.508 nan 8.370 nan 0.000 0.456 169 A N 0.954 123.776 122.820 0.004 0.000 1.898 169 A HA -0.043 4.277 4.320 0.000 0.000 0.216 169 A C 2.690 180.257 177.584 -0.029 0.000 1.181 169 A CA 1.653 53.683 52.037 -0.013 0.000 0.620 169 A CB -0.843 18.156 19.000 -0.001 0.000 0.819 169 A HN 0.185 nan 8.150 nan 0.000 0.442 170 V N 0.278 120.188 119.914 -0.006 0.000 2.255 170 V HA -0.315 3.805 4.120 0.000 0.000 0.247 170 V C 2.428 178.491 176.094 -0.052 0.000 1.051 170 V CA 2.270 64.557 62.300 -0.021 0.000 1.018 170 V CB -0.813 31.011 31.823 0.002 0.000 0.641 170 V HN 0.581 nan 8.190 nan 0.000 0.445 171 I N -0.159 120.397 120.570 -0.024 0.000 2.163 171 I HA -0.333 3.837 4.170 0.000 0.000 0.243 171 I C 2.706 178.782 176.117 -0.068 0.000 1.085 171 I CA 2.123 63.410 61.300 -0.022 0.000 1.347 171 I CB -0.542 37.476 38.000 0.030 0.000 1.044 171 I HN 0.397 nan 8.210 nan 0.000 0.408 172 Q N 1.238 120.992 119.800 -0.076 0.000 2.061 172 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 172 Q C 2.393 178.268 176.000 -0.209 0.000 0.984 172 Q CA 1.814 57.551 55.803 -0.109 0.000 0.846 172 Q CB -0.023 28.666 28.738 -0.082 0.000 0.902 172 Q HN 0.455 nan 8.270 nan 0.000 0.421 173 R N -0.248 120.089 120.500 -0.272 0.000 2.066 173 R HA -0.089 4.251 4.340 0.000 0.000 0.232 173 R C 2.665 178.462 176.300 -0.838 0.000 1.131 173 R CA 1.971 57.718 56.100 -0.589 0.000 0.955 173 R CB -0.443 29.600 30.300 -0.429 0.000 0.851 173 R HN 0.518 nan 8.270 nan 0.000 0.432 174 T N -0.205 114.114 114.554 -0.391 0.000 2.821 174 T HA -0.067 4.283 4.350 0.000 0.000 0.267 174 T C 2.018 176.628 174.700 -0.150 0.000 1.046 174 T CA 0.882 62.857 62.100 -0.207 0.000 1.139 174 T CB -0.383 68.442 68.868 -0.071 0.000 0.871 174 T HN 0.089 nan 8.240 nan 0.000 0.454 175 L N 1.098 122.237 121.223 -0.140 0.000 2.042 175 L HA -0.058 4.282 4.340 0.000 0.000 0.210 175 L C 3.357 180.179 176.870 -0.080 0.000 1.076 175 L CA 1.430 56.219 54.840 -0.085 0.000 0.749 175 L CB -0.850 41.171 42.059 -0.064 0.000 0.893 175 L HN 0.408 nan 8.230 nan 0.000 0.432 176 A N -0.774 121.952 122.820 -0.158 0.000 1.933 176 A HA -0.214 4.106 4.320 0.000 0.000 0.218 176 A C 2.027 179.655 177.584 0.073 0.000 1.175 176 A CA 1.370 53.355 52.037 -0.087 0.000 0.628 176 A CB -0.682 18.223 19.000 -0.158 0.000 0.814 176 A HN 0.356 nan 8.150 nan 0.000 0.444 177 Y N -0.167 120.130 120.300 -0.005 0.000 2.314 177 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 177 Y C 2.563 178.456 175.900 -0.011 0.000 1.129 177 Y CA 0.793 58.890 58.100 -0.005 0.000 1.201 177 Y CB -1.070 37.386 38.460 -0.006 0.000 0.999 177 Y HN 0.576 nan 8.280 nan 0.000 0.541 178 Q N 0.667 120.534 119.800 0.111 0.000 2.016 178 Q HA -0.235 4.106 4.340 0.000 0.000 0.200 178 Q C 2.208 178.234 176.000 0.043 0.000 0.978 178 Q CA 1.835 57.652 55.803 0.023 0.000 0.833 178 Q CB -0.201 28.486 28.738 -0.085 0.000 0.895 178 Q HN 0.573 nan 8.270 nan 0.000 0.427 179 E N -0.497 119.732 120.200 0.049 0.000 2.209 179 E HA -0.207 4.143 4.350 0.000 0.000 0.196 179 E C 1.485 178.127 176.600 0.069 0.000 0.993 179 E CA 0.968 57.404 56.400 0.061 0.000 0.819 179 E CB -0.122 29.606 29.700 0.047 0.000 0.745 179 E HN 0.489 nan 8.360 nan 0.000 0.477 180 A N -0.066 122.806 122.820 0.087 0.000 2.167 180 A HA 0.168 4.488 4.320 0.000 0.000 0.214 180 A C 1.763 179.385 177.584 0.064 0.000 1.151 180 A CA 1.044 53.131 52.037 0.084 0.000 0.735 180 A CB -0.323 18.748 19.000 0.118 0.000 0.802 180 A HN 0.499 nan 8.150 nan 0.000 0.467 181 G N -2.147 106.692 108.800 0.066 0.000 2.134 181 G HA2 0.157 4.117 3.960 0.000 0.000 0.209 181 G HA3 0.157 4.117 3.960 0.000 0.000 0.209 181 G C 0.381 175.312 174.900 0.051 0.000 0.993 181 G CA 0.153 45.287 45.100 0.057 0.000 0.669 181 G HN 1.564 nan 8.290 nan 0.000 0.519 182 A N 0.221 123.074 122.820 0.054 0.000 2.565 182 A HA 0.443 4.763 4.320 0.000 0.000 0.237 182 A C 1.294 178.907 177.584 0.047 0.000 1.053 182 A CA 0.984 53.048 52.037 0.045 0.000 0.755 182 A CB 0.278 19.313 19.000 0.058 0.000 0.980 182 A HN 0.267 nan 8.150 nan 0.000 0.506 183 D N 1.162 121.592 120.400 0.051 0.000 2.312 183 D HA 0.154 4.794 4.640 0.000 0.000 0.211 183 D C 0.890 177.226 176.300 0.061 0.000 0.964 183 D CA 1.752 55.789 54.000 0.062 0.000 0.877 183 D CB 0.262 41.109 40.800 0.078 0.000 0.924 183 D HN 0.770 nan 8.370 nan 0.000 0.515 184 G N -0.270 108.564 108.800 0.057 0.000 2.576 184 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 184 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 184 G C -1.686 173.244 174.900 0.050 0.000 1.442 184 G CA -0.592 44.539 45.100 0.053 0.000 0.792 184 G HN -0.089 nan 8.290 nan 0.000 0.491 185 I N 0.499 121.094 120.570 0.042 0.000 2.436 185 I HA 0.389 4.559 4.170 0.000 0.000 0.289 185 I C -0.172 175.967 176.117 0.037 0.000 1.010 185 I CA -0.780 60.550 61.300 0.050 0.000 1.098 185 I CB 1.166 39.192 38.000 0.043 0.000 1.266 185 I HN 0.599 nan 8.210 nan 0.000 0.434 186 C N 8.044 127.368 119.300 0.041 0.000 2.350 186 C HA 0.723 5.183 4.460 0.000 0.000 0.348 186 C C -0.274 174.726 174.990 0.016 0.000 1.260 186 C CA -0.365 58.667 59.018 0.023 0.000 1.966 186 C CB -0.012 27.742 27.740 0.024 0.000 2.380 186 C HN 0.688 nan 8.230 nan 0.000 0.535 187 L N 6.459 127.676 121.223 -0.011 0.000 2.376 187 L HA 0.604 4.945 4.340 0.000 0.000 0.275 187 L C -0.135 176.719 176.870 -0.027 0.000 0.987 187 L CA -0.385 54.442 54.840 -0.022 0.000 0.828 187 L CB 1.604 43.628 42.059 -0.058 0.000 1.249 187 L HN 0.524 nan 8.230 nan 0.000 0.409 188 V N 2.977 122.893 119.914 0.003 0.000 2.713 188 V HA 0.757 4.877 4.120 0.000 0.000 0.307 188 V C 0.912 177.036 176.094 0.049 0.000 1.052 188 V CA 0.760 63.077 62.300 0.028 0.000 0.967 188 V CB 1.678 33.547 31.823 0.077 0.000 1.019 188 V HN 0.944 nan 8.190 nan 0.000 0.459 189 G N 3.997 112.846 108.800 0.081 0.000 2.136 189 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 189 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 189 G C -0.060 174.911 174.900 0.118 0.000 0.989 189 G CA 0.112 45.273 45.100 0.101 0.000 0.682 189 G HN 1.133 nan 8.290 nan 0.000 0.522 190 V N 0.902 120.844 119.914 0.046 0.000 2.470 190 V HA 0.231 4.351 4.120 0.000 0.000 0.276 190 V C 1.840 178.017 176.094 0.137 0.000 1.040 190 V CA 0.395 62.718 62.300 0.039 0.000 1.008 190 V CB 1.085 32.822 31.823 -0.142 0.000 0.990 190 V HN 0.469 nan 8.190 nan 0.000 0.477 191 R N 2.425 123.121 120.500 0.327 0.000 2.062 191 R HA 0.046 4.386 4.340 0.000 0.000 0.229 191 R C 0.122 176.452 176.300 0.051 0.000 1.128 191 R CA 1.507 57.682 56.100 0.124 0.000 0.960 191 R CB 0.102 30.424 30.300 0.036 0.000 0.855 191 R HN 0.997 nan 8.270 nan 0.000 0.432 192 D N -3.395 117.042 120.400 0.063 0.000 2.970 192 D HA 0.041 4.681 4.640 0.000 0.000 0.344 192 D C 0.170 176.445 176.300 -0.041 0.000 1.365 192 D CA -0.728 53.261 54.000 -0.018 0.000 0.910 192 D CB -0.399 40.440 40.800 0.065 0.000 1.445 192 D HN -0.224 nan 8.370 nan 0.000 0.532 193 F N 0.310 120.296 119.950 0.059 0.000 2.234 193 F HA 0.176 4.703 4.527 0.000 0.000 0.299 193 F C 2.617 178.449 175.800 0.052 0.000 1.087 193 F CA 1.487 59.513 58.000 0.044 0.000 1.340 193 F CB -0.520 38.496 39.000 0.026 0.000 1.031 193 F HN 0.519 nan 8.300 nan 0.000 0.500 194 A N -1.093 121.873 122.820 0.243 0.000 1.933 194 A HA -0.238 4.082 4.320 0.000 0.000 0.218 194 A C 2.141 179.834 177.584 0.181 0.000 1.175 194 A CA 1.843 53.980 52.037 0.166 0.000 0.628 194 A CB -1.236 17.833 19.000 0.115 0.000 0.814 194 A HN 0.533 nan 8.150 nan 0.000 0.444 195 H N -1.204 117.894 119.070 0.047 0.000 2.270 195 H HA -0.143 4.413 4.556 0.000 0.000 0.299 195 H C 2.093 177.432 175.328 0.018 0.000 1.077 195 H CA 1.463 57.523 56.048 0.021 0.000 1.294 195 H CB -0.071 29.691 29.762 -0.000 0.000 1.371 195 H HN 0.352 nan 8.280 nan 0.000 0.491 196 L N 1.656 122.891 121.223 0.020 0.000 2.051 196 L HA -0.225 4.115 4.340 0.000 0.000 0.214 196 L C 2.086 178.969 176.870 0.022 0.000 1.076 196 L CA 1.879 56.690 54.840 -0.048 0.000 0.758 196 L CB -0.578 41.446 42.059 -0.058 0.000 0.890 196 L HN 0.362 nan 8.230 nan 0.000 0.433 197 E N -0.822 119.433 120.200 0.091 0.000 2.051 197 E HA -0.219 4.131 4.350 0.000 0.000 0.192 197 E C 2.208 178.825 176.600 0.027 0.000 0.991 197 E CA 1.162 57.603 56.400 0.067 0.000 0.799 197 E CB -0.374 29.375 29.700 0.081 0.000 0.748 197 E HN 0.654 nan 8.360 nan 0.000 0.449 198 A N 0.865 123.716 122.820 0.051 0.000 1.948 198 A HA -0.213 4.107 4.320 0.000 0.000 0.220 198 A C 2.125 179.723 177.584 0.025 0.000 1.177 198 A CA 1.405 53.472 52.037 0.049 0.000 0.636 198 A CB -0.556 18.503 19.000 0.098 0.000 0.815 198 A HN 0.180 nan 8.150 nan 0.000 0.449 199 I N -1.033 119.533 120.570 -0.006 0.000 2.480 199 I HA -0.067 4.103 4.170 0.000 0.000 0.251 199 I C 2.728 178.830 176.117 -0.026 0.000 1.124 199 I CA 0.811 62.094 61.300 -0.029 0.000 1.444 199 I CB -0.157 37.784 38.000 -0.097 0.000 1.098 199 I HN 0.286 nan 8.210 nan 0.000 0.428 200 A N 0.294 123.096 122.820 -0.030 0.000 2.119 200 A HA -0.172 4.148 4.320 0.000 0.000 0.217 200 A C 2.120 179.672 177.584 -0.053 0.000 1.153 200 A CA 1.301 53.322 52.037 -0.027 0.000 0.692 200 A CB -0.384 18.613 19.000 -0.004 0.000 0.799 200 A HN 0.359 nan 8.150 nan 0.000 0.458 201 E N 0.416 120.551 120.200 -0.109 0.000 2.058 201 E HA -0.211 4.139 4.350 0.000 0.000 0.194 201 E C 1.285 177.653 176.600 -0.387 0.000 0.997 201 E CA 1.690 57.928 56.400 -0.270 0.000 0.801 201 E CB -0.292 29.166 29.700 -0.403 0.000 0.746 201 E HN 0.713 nan 8.360 nan 0.000 0.450 202 H N -1.113 117.972 119.070 0.025 0.000 2.520 202 H HA 0.183 4.739 4.556 0.000 0.000 0.284 202 H C -0.365 174.980 175.328 0.028 0.000 1.037 202 H CA -0.293 55.778 56.048 0.039 0.000 1.168 202 H CB 0.277 30.054 29.762 0.026 0.000 1.497 202 H HN 0.083 nan 8.280 nan 0.000 0.547 203 L N 2.052 123.303 121.223 0.048 0.000 2.322 203 L HA 0.150 4.490 4.340 0.000 0.000 0.279 203 L C 1.206 178.073 176.870 -0.006 0.000 1.036 203 L CA -0.302 54.511 54.840 -0.046 0.000 0.807 203 L CB 0.901 42.932 42.059 -0.046 0.000 1.226 203 L HN 0.341 nan 8.230 nan 0.000 0.433 204 H N 2.748 121.839 119.070 0.034 0.000 3.007 204 H HA 0.341 4.897 4.556 0.000 0.000 0.251 204 H C -0.307 175.037 175.328 0.027 0.000 1.188 204 H CA -0.269 55.795 56.048 0.026 0.000 1.017 204 H CB 0.238 30.017 29.762 0.029 0.000 1.805 204 H HN 0.477 nan 8.280 nan 0.000 0.659 205 I N -1.112 119.414 120.570 -0.072 0.000 2.648 205 I HA 0.611 4.781 4.170 0.000 0.000 0.304 205 I C -2.765 173.355 176.117 0.005 0.000 1.009 205 I CA -2.949 58.350 61.300 -0.002 0.000 1.114 205 I CB 1.716 39.698 38.000 -0.031 0.000 1.293 205 I HN -0.303 nan 8.210 nan 0.000 0.449 206 P HA 0.152 nan 4.420 nan 0.000 0.264 206 P C -0.948 176.360 177.300 0.013 0.000 1.183 206 P CA 0.301 63.408 63.100 0.012 0.000 0.763 206 P CB 0.356 32.057 31.700 0.001 0.000 0.807 207 L N 2.959 124.186 121.223 0.006 0.000 2.322 207 L HA 0.595 4.935 4.340 0.000 0.000 0.279 207 L C 0.473 177.346 176.870 0.005 0.000 1.036 207 L CA -0.647 54.195 54.840 0.003 0.000 0.807 207 L CB 1.178 43.230 42.059 -0.010 0.000 1.226 207 L HN 0.339 nan 8.230 nan 0.000 0.433 208 M N 3.240 122.845 119.600 0.009 0.000 2.311 208 M HA 0.530 5.010 4.480 0.000 0.000 0.325 208 M C -1.895 174.387 176.300 -0.029 0.000 1.061 208 M CA -0.741 54.562 55.300 0.005 0.000 0.957 208 M CB 1.812 34.438 32.600 0.043 0.000 1.646 208 M HN 0.365 nan 8.290 nan 0.000 0.434 209 L N 5.306 126.493 121.223 -0.061 0.000 2.356 209 L HA 0.523 4.863 4.340 0.000 0.000 0.277 209 L C -0.937 175.858 176.870 -0.126 0.000 0.996 209 L CA -0.418 54.367 54.840 -0.091 0.000 0.822 209 L CB 2.182 44.176 42.059 -0.108 0.000 1.256 209 L HN 0.485 nan 8.230 nan 0.000 0.413 210 V N 3.069 122.894 119.914 -0.148 0.000 2.288 210 V HA 0.247 4.367 4.120 0.000 0.000 0.266 210 V C 1.054 176.968 176.094 -0.301 0.000 1.048 210 V CA 0.152 62.285 62.300 -0.278 0.000 0.842 210 V CB 0.625 32.283 31.823 -0.275 0.000 1.064 210 V HN 0.976 nan 8.190 nan 0.000 0.472 211 T N 0.110 114.499 114.554 -0.276 0.000 3.037 211 T HA 0.036 4.386 4.350 0.000 0.000 0.252 211 T C 0.680 175.371 174.700 -0.014 0.000 1.073 211 T CA -0.011 62.019 62.100 -0.118 0.000 1.091 211 T CB -0.277 68.549 68.868 -0.070 0.000 0.935 211 T HN 0.422 nan 8.240 nan 0.000 0.488 212 Y N 2.090 122.403 120.300 0.022 0.000 3.001 212 Y HA -0.037 4.513 4.550 0.000 0.000 0.199 212 Y C 1.487 177.412 175.900 0.041 0.000 1.320 212 Y CA 0.533 58.656 58.100 0.038 0.000 0.974 212 Y CB -2.273 36.217 38.460 0.051 0.000 1.291 212 Y HN 0.675 nan 8.280 nan 0.000 0.465 213 G N -0.232 108.650 108.800 0.137 0.000 2.166 213 G HA2 -0.419 3.541 3.960 0.000 0.000 0.260 213 G HA3 -0.419 3.541 3.960 0.000 0.000 0.260 213 G C 0.279 175.230 174.900 0.085 0.000 0.986 213 G CA 0.115 45.280 45.100 0.109 0.000 0.683 213 G HN 0.762 nan 8.290 nan 0.000 0.527 214 N N 0.908 119.651 118.700 0.072 0.000 2.256 214 N HA 0.098 4.838 4.740 0.000 0.000 0.277 214 N C -0.612 174.919 175.510 0.035 0.000 1.362 214 N CA -0.571 52.506 53.050 0.045 0.000 0.861 214 N CB 0.873 39.367 38.487 0.013 0.000 1.136 214 N HN 0.169 nan 8.380 nan 0.000 0.492 215 P HA -0.032 nan 4.420 nan 0.000 0.229 215 P C 0.269 177.601 177.300 0.054 0.000 1.160 215 P CA 1.042 64.171 63.100 0.048 0.000 0.777 215 P CB 0.257 31.984 31.700 0.046 0.000 0.814 216 Q N -0.695 119.128 119.800 0.038 0.000 2.322 216 Q HA 0.189 4.530 4.340 0.000 0.000 0.203 216 Q C 0.299 176.285 176.000 -0.023 0.000 0.923 216 Q CA 0.256 56.092 55.803 0.054 0.000 0.949 216 Q CB 0.007 28.778 28.738 0.055 0.000 1.039 216 Q HN 0.322 nan 8.270 nan 0.000 0.496 217 L N 0.470 121.646 121.223 -0.079 0.000 2.861 217 L HA 0.324 4.664 4.340 0.000 0.000 0.290 217 L C 0.581 177.443 176.870 -0.013 0.000 1.346 217 L CA -0.071 54.594 54.840 -0.292 0.000 0.779 217 L CB 0.571 42.407 42.059 -0.371 0.000 1.143 217 L HN 0.043 nan 8.230 nan 0.000 0.548 218 R N -0.360 120.236 120.500 0.159 0.000 2.476 218 R HA 0.143 4.484 4.340 0.000 0.000 0.276 218 R C -0.143 176.277 176.300 0.200 0.000 0.941 218 R CA -0.136 56.060 56.100 0.160 0.000 1.088 218 R CB 0.795 31.162 30.300 0.111 0.000 1.216 218 R HN 0.186 nan 8.270 nan 0.000 0.533 219 D N 1.298 121.896 120.400 0.330 0.000 2.441 219 D HA 0.054 4.694 4.640 0.000 0.000 0.221 219 D C 0.295 176.732 176.300 0.228 0.000 1.156 219 D CA -0.128 54.002 54.000 0.217 0.000 0.896 219 D CB 0.856 41.710 40.800 0.090 0.000 1.028 219 D HN -0.147 nan 8.370 nan 0.000 0.509 220 D N 2.612 123.101 120.400 0.149 0.000 2.178 220 D HA -0.106 4.534 4.640 0.000 0.000 0.202 220 D C 1.801 178.140 176.300 0.064 0.000 0.974 220 D CA 1.029 55.105 54.000 0.127 0.000 0.841 220 D CB 0.087 40.956 40.800 0.115 0.000 0.953 220 D HN 0.541 nan 8.370 nan 0.000 0.478 221 A N 0.601 123.436 122.820 0.026 0.000 1.930 221 A HA -0.149 4.171 4.320 0.000 0.000 0.217 221 A C 2.175 179.749 177.584 -0.016 0.000 1.175 221 A CA 1.352 53.383 52.037 -0.011 0.000 0.627 221 A CB -0.399 18.583 19.000 -0.029 0.000 0.815 221 A HN 0.121 nan 8.150 nan 0.000 0.443 222 R N -0.288 120.192 120.500 -0.035 0.000 2.075 222 R HA -0.028 4.312 4.340 0.000 0.000 0.232 222 R C 1.934 178.289 176.300 0.092 0.000 1.126 222 R CA 1.264 57.311 56.100 -0.089 0.000 0.963 222 R CB -0.422 29.631 30.300 -0.412 0.000 0.858 222 R HN 0.505 nan 8.270 nan 0.000 0.435 223 L N 0.436 121.801 121.223 0.236 0.000 1.971 223 L HA -0.219 4.121 4.340 0.000 0.000 0.215 223 L C 2.756 179.679 176.870 0.089 0.000 1.072 223 L CA 1.658 56.633 54.840 0.225 0.000 0.758 223 L CB -0.736 41.418 42.059 0.157 0.000 0.889 223 L HN 0.326 nan 8.230 nan 0.000 0.433 224 A N -0.154 122.689 122.820 0.037 0.000 1.917 224 A HA -0.255 4.065 4.320 0.000 0.000 0.219 224 A C 2.391 179.978 177.584 0.004 0.000 1.182 224 A CA 1.889 53.924 52.037 -0.003 0.000 0.633 224 A CB -0.619 18.358 19.000 -0.038 0.000 0.819 224 A HN 0.348 nan 8.150 nan 0.000 0.448 225 R N -0.858 119.646 120.500 0.006 0.000 2.120 225 R HA -0.009 4.331 4.340 0.000 0.000 0.234 225 R C 1.487 177.795 176.300 0.013 0.000 1.123 225 R CA 1.237 57.337 56.100 -0.000 0.000 0.975 225 R CB -0.367 29.923 30.300 -0.018 0.000 0.866 225 R HN 0.524 nan 8.270 nan 0.000 0.446 226 L N -0.648 120.598 121.223 0.037 0.000 2.591 226 L HA 0.136 4.476 4.340 0.000 0.000 0.228 226 L C 1.147 178.034 176.870 0.028 0.000 1.133 226 L CA 0.465 55.331 54.840 0.043 0.000 0.880 226 L CB 0.336 42.451 42.059 0.093 0.000 1.033 226 L HN 0.487 nan 8.230 nan 0.000 0.450 227 G N -0.529 108.284 108.800 0.022 0.000 2.195 227 G HA2 -0.241 3.719 3.960 0.000 0.000 0.224 227 G HA3 -0.241 3.719 3.960 0.000 0.000 0.224 227 G C 0.293 175.198 174.900 0.008 0.000 0.990 227 G CA -0.103 45.006 45.100 0.015 0.000 0.639 227 G HN 0.055 nan 8.290 nan 0.000 0.514 228 V N 1.815 121.734 119.914 0.008 0.000 2.585 228 V HA 0.348 4.468 4.120 0.000 0.000 0.296 228 V C 1.490 177.575 176.094 -0.015 0.000 1.035 228 V CA 0.444 62.740 62.300 -0.007 0.000 1.084 228 V CB 1.303 33.120 31.823 -0.011 0.000 0.953 228 V HN 0.353 nan 8.190 nan 0.000 0.483 229 R N 2.825 123.319 120.500 -0.010 0.000 2.453 229 R HA 0.324 4.664 4.340 0.000 0.000 0.233 229 R C -0.601 175.727 176.300 0.045 0.000 0.895 229 R CA 0.298 56.404 56.100 0.011 0.000 1.028 229 R CB 1.218 31.520 30.300 0.003 0.000 1.255 229 R HN 0.507 nan 8.270 nan 0.000 0.571 230 V N 1.539 121.458 119.914 0.009 0.000 2.623 230 V HA 0.400 4.520 4.120 0.000 0.000 0.304 230 V C -0.683 175.370 176.094 -0.069 0.000 1.054 230 V CA -0.847 61.467 62.300 0.023 0.000 0.882 230 V CB 2.798 34.682 31.823 0.102 0.000 1.002 230 V HN -0.270 nan 8.190 nan 0.000 0.424 231 V N 5.367 125.175 119.914 -0.176 0.000 2.444 231 V HA 0.489 4.609 4.120 0.000 0.000 0.294 231 V C -0.373 175.610 176.094 -0.184 0.000 1.022 231 V CA -0.622 61.514 62.300 -0.273 0.000 0.850 231 V CB 2.173 33.659 31.823 -0.561 0.000 0.992 231 V HN 0.594 nan 8.190 nan 0.000 0.426 232 V N 5.172 125.002 119.914 -0.141 0.000 2.311 232 V HA 0.270 4.390 4.120 0.000 0.000 0.275 232 V C 0.808 176.789 176.094 -0.189 0.000 1.022 232 V CA -0.287 61.928 62.300 -0.142 0.000 0.830 232 V CB 1.009 32.739 31.823 -0.154 0.000 1.012 232 V HN 0.954 nan 8.190 nan 0.000 0.452 233 N N 3.471 122.113 118.700 -0.097 0.000 2.416 233 N HA 0.351 5.091 4.740 0.000 0.000 0.177 233 N C 0.879 176.334 175.510 -0.092 0.000 1.036 233 N CA 0.704 53.725 53.050 -0.048 0.000 0.901 233 N CB 0.355 38.887 38.487 0.076 0.000 0.976 233 N HN 0.878 nan 8.380 nan 0.000 0.444 234 G N -0.554 108.097 108.800 -0.249 0.000 2.270 234 G HA2 -0.103 3.857 3.960 0.000 0.000 0.268 234 G HA3 -0.103 3.857 3.960 0.000 0.000 0.268 234 G C -1.366 173.177 174.900 -0.595 0.000 1.312 234 G CA -0.786 44.146 45.100 -0.280 0.000 1.050 234 G HN 0.275 nan 8.290 nan 0.000 0.474 235 H N 0.444 119.517 119.070 0.005 0.000 2.492 235 H HA 0.491 5.047 4.556 0.000 0.000 0.264 235 H C 1.959 176.976 175.328 -0.519 0.000 1.150 235 H CA 0.661 56.566 56.048 -0.238 0.000 0.962 235 H CB 0.450 30.025 29.762 -0.313 0.000 1.766 235 H HN 0.793 nan 8.280 nan 0.000 0.589 236 A N 1.412 124.151 122.820 -0.135 0.000 1.940 236 A HA -0.273 4.047 4.320 0.000 0.000 0.221 236 A C 2.568 180.142 177.584 -0.016 0.000 1.190 236 A CA 2.156 54.199 52.037 0.011 0.000 0.647 236 A CB -0.628 18.441 19.000 0.116 0.000 0.821 236 A HN 0.473 nan 8.150 nan 0.000 0.457 237 A N -2.387 120.445 122.820 0.021 0.000 2.024 237 A HA -0.081 4.239 4.320 0.000 0.000 0.220 237 A C 2.079 179.737 177.584 0.123 0.000 1.164 237 A CA 1.733 53.835 52.037 0.107 0.000 0.643 237 A CB -0.597 18.499 19.000 0.159 0.000 0.806 237 A HN 0.813 nan 8.150 nan 0.000 0.451 238 Y N -0.880 119.306 120.300 -0.190 0.000 2.347 238 Y HA 0.024 4.574 4.550 0.000 0.000 0.294 238 Y C 1.687 177.467 175.900 -0.200 0.000 1.117 238 Y CA 1.020 58.877 58.100 -0.405 0.000 1.184 238 Y CB -0.175 37.777 38.460 -0.847 0.000 1.047 238 Y HN 0.252 nan 8.280 nan 0.000 0.546 239 F N 0.311 120.240 119.950 -0.035 0.000 2.171 239 F HA -0.084 4.443 4.527 0.000 0.000 0.300 239 F C 2.596 178.339 175.800 -0.094 0.000 1.090 239 F CA 0.799 58.750 58.000 -0.081 0.000 1.293 239 F CB -1.609 37.406 39.000 0.024 0.000 1.013 239 F HN 0.141 nan 8.300 nan 0.000 0.486 240 A N 0.472 123.351 122.820 0.099 0.000 1.883 240 A HA -0.092 4.228 4.320 0.000 0.000 0.217 240 A C 2.530 180.119 177.584 0.009 0.000 1.186 240 A CA 2.090 54.167 52.037 0.067 0.000 0.624 240 A CB -1.339 17.706 19.000 0.075 0.000 0.822 240 A HN 0.313 nan 8.150 nan 0.000 0.444 241 A N 0.168 122.950 122.820 -0.064 0.000 1.865 241 A HA -0.137 4.183 4.320 0.000 0.000 0.217 241 A C 1.998 179.501 177.584 -0.135 0.000 1.191 241 A CA 1.840 53.815 52.037 -0.104 0.000 0.623 241 A CB -0.615 18.297 19.000 -0.147 0.000 0.826 241 A HN 0.417 nan 8.150 nan 0.000 0.444 242 I N 0.209 120.635 120.570 -0.241 0.000 2.151 242 I HA -0.258 3.912 4.170 0.000 0.000 0.243 242 I C 2.370 178.497 176.117 0.016 0.000 1.080 242 I CA 2.278 63.503 61.300 -0.125 0.000 1.339 242 I CB -1.278 36.661 38.000 -0.101 0.000 1.039 242 I HN 0.501 nan 8.210 nan 0.000 0.409 243 K N 1.320 121.743 120.400 0.039 0.000 2.148 243 K HA -0.076 4.244 4.320 0.000 0.000 0.204 243 K C 2.113 178.786 176.600 0.121 0.000 1.050 243 K CA 1.508 57.850 56.287 0.091 0.000 0.942 243 K CB -0.114 32.427 32.500 0.069 0.000 0.724 243 K HN 0.230 nan 8.250 nan 0.000 0.446 244 A N 0.143 123.003 122.820 0.067 0.000 1.897 244 A HA -0.076 4.244 4.320 0.000 0.000 0.215 244 A C 2.193 179.804 177.584 0.045 0.000 1.181 244 A CA 1.891 53.962 52.037 0.056 0.000 0.620 244 A CB -1.072 17.950 19.000 0.036 0.000 0.821 244 A HN 0.432 nan 8.150 nan 0.000 0.443 245 T N -1.164 113.407 114.554 0.027 0.000 2.665 245 T HA -0.245 4.105 4.350 0.000 0.000 0.268 245 T C 1.783 176.491 174.700 0.013 0.000 1.035 245 T CA 1.920 64.023 62.100 0.005 0.000 1.151 245 T CB -0.529 68.328 68.868 -0.018 0.000 0.862 245 T HN 0.567 nan 8.240 nan 0.000 0.438 246 Y N 2.231 122.506 120.300 -0.041 0.000 2.128 246 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 246 Y C 2.132 178.030 175.900 -0.003 0.000 1.154 246 Y CA 1.734 59.818 58.100 -0.027 0.000 1.149 246 Y CB -0.401 38.071 38.460 0.021 0.000 0.976 246 Y HN 0.139 nan 8.280 nan 0.000 0.505 247 D N -0.632 119.845 120.400 0.128 0.000 2.097 247 D HA -0.244 4.396 4.640 0.000 0.000 0.195 247 D C 2.447 178.720 176.300 -0.045 0.000 0.989 247 D CA 1.572 55.609 54.000 0.063 0.000 0.827 247 D CB -1.064 39.804 40.800 0.113 0.000 0.966 247 D HN 0.485 nan 8.370 nan 0.000 0.456 248 C N 0.377 119.655 119.300 -0.037 0.000 2.432 248 C HA -0.057 4.403 4.460 0.000 0.000 0.277 248 C C 2.788 177.724 174.990 -0.090 0.000 1.249 248 C CA 0.388 59.377 59.018 -0.047 0.000 1.725 248 C CB -1.209 26.515 27.740 -0.027 0.000 2.028 248 C HN 0.279 nan 8.230 nan 0.000 0.477 249 L N 0.904 122.043 121.223 -0.139 0.000 2.056 249 L HA -0.067 4.273 4.340 0.000 0.000 0.207 249 L C 3.036 179.781 176.870 -0.207 0.000 1.078 249 L CA 1.447 56.189 54.840 -0.163 0.000 0.749 249 L CB -0.878 41.070 42.059 -0.185 0.000 0.901 249 L HN 0.356 nan 8.230 nan 0.000 0.433 250 R N 1.212 121.512 120.500 -0.333 0.000 2.091 250 R HA -0.201 4.139 4.340 0.000 0.000 0.238 250 R C 1.789 178.001 176.300 -0.146 0.000 1.136 250 R CA 1.849 57.754 56.100 -0.325 0.000 0.959 250 R CB -0.415 29.558 30.300 -0.545 0.000 0.856 250 R HN 0.429 nan 8.270 nan 0.000 0.437 251 E N 0.388 120.524 120.200 -0.106 0.000 2.047 251 E HA -0.137 4.213 4.350 0.000 0.000 0.191 251 E C 2.049 178.619 176.600 -0.050 0.000 0.987 251 E CA 1.390 57.758 56.400 -0.054 0.000 0.799 251 E CB -0.053 29.627 29.700 -0.034 0.000 0.752 251 E HN 0.504 nan 8.360 nan 0.000 0.449 252 E N 0.297 120.461 120.200 -0.059 0.000 2.097 252 E HA -0.242 4.108 4.350 0.000 0.000 0.196 252 E C 2.124 178.697 176.600 -0.045 0.000 1.000 252 E CA 0.933 57.304 56.400 -0.047 0.000 0.804 252 E CB -0.009 29.661 29.700 -0.050 0.000 0.740 252 E HN -0.062 nan 8.360 nan 0.000 0.454 253 R N -0.492 119.973 120.500 -0.059 0.000 2.153 253 R HA -0.035 4.305 4.340 0.000 0.000 0.218 253 R C 1.238 177.519 176.300 -0.033 0.000 1.072 253 R CA 1.308 57.379 56.100 -0.048 0.000 0.990 253 R CB -0.023 30.239 30.300 -0.063 0.000 0.889 253 R HN 0.273 nan 8.270 nan 0.000 0.452 254 G N -2.133 106.648 108.800 -0.033 0.000 2.159 254 G HA2 -0.211 3.749 3.960 0.000 0.000 0.227 254 G HA3 -0.211 3.749 3.960 0.000 0.000 0.227 254 G C 0.208 175.101 174.900 -0.012 0.000 0.986 254 G CA 0.131 45.221 45.100 -0.018 0.000 0.651 254 G HN 0.622 nan 8.290 nan 0.000 0.523 255 A N -0.475 122.333 122.820 -0.020 0.000 2.386 255 A HA 0.711 5.031 4.320 0.000 0.000 0.246 255 A C 1.083 178.676 177.584 0.016 0.000 1.089 255 A CA 0.543 52.579 52.037 -0.002 0.000 0.790 255 A CB 0.871 19.865 19.000 -0.010 0.000 1.042 255 A HN 1.555 nan 8.150 nan 0.000 0.497 256 V N 0.699 120.636 119.914 0.038 0.000 2.811 256 V HA 0.438 4.558 4.120 0.000 0.000 0.302 256 V C 1.064 177.207 176.094 0.081 0.000 1.063 256 V CA 0.116 62.445 62.300 0.048 0.000 1.088 256 V CB 0.848 32.699 31.823 0.046 0.000 0.982 256 V HN 1.366 nan 8.190 nan 0.000 0.485 257 A N 4.844 127.711 122.820 0.078 0.000 2.498 257 A HA 0.370 4.690 4.320 0.000 0.000 0.239 257 A C 0.589 178.256 177.584 0.138 0.000 1.068 257 A CA 0.687 52.792 52.037 0.114 0.000 0.766 257 A CB 0.148 19.195 19.000 0.079 0.000 1.003 257 A HN 1.146 nan 8.150 nan 0.000 0.497 258 S N 0.002 115.823 115.700 0.203 0.000 2.580 258 S HA 0.165 4.635 4.470 0.000 0.000 0.274 258 S C 0.435 175.053 174.600 0.031 0.000 1.329 258 S CA -0.466 57.794 58.200 0.099 0.000 1.036 258 S CB 0.381 63.560 63.200 -0.035 0.000 0.919 258 S HN 0.625 nan 8.310 nan 0.000 0.515 259 D N 2.504 122.902 120.400 -0.004 0.000 2.339 259 D HA 0.181 4.821 4.640 0.000 0.000 0.217 259 D C 0.163 176.438 176.300 -0.042 0.000 1.050 259 D CA 0.211 54.202 54.000 -0.014 0.000 0.856 259 D CB 0.102 40.895 40.800 -0.012 0.000 0.922 259 D HN 0.474 nan 8.370 nan 0.000 0.518 260 L N 1.573 122.748 121.223 -0.080 0.000 2.426 260 L HA 0.102 4.442 4.340 0.000 0.000 0.271 260 L C 1.363 178.183 176.870 -0.084 0.000 1.169 260 L CA -0.302 54.475 54.840 -0.105 0.000 0.836 260 L CB 0.660 42.618 42.059 -0.168 0.000 1.112 260 L HN -0.027 nan 8.230 nan 0.000 0.465 261 T N -0.319 114.191 114.554 -0.073 0.000 2.855 261 T HA 0.136 4.486 4.350 0.000 0.000 0.314 261 T C 1.312 175.972 174.700 -0.066 0.000 1.077 261 T CA -0.110 61.959 62.100 -0.051 0.000 1.095 261 T CB 1.157 69.998 68.868 -0.045 0.000 0.987 261 T HN 0.684 nan 8.240 nan 0.000 0.546 262 A N 1.870 124.679 122.820 -0.018 0.000 1.917 262 A HA -0.117 4.203 4.320 0.000 0.000 0.219 262 A C 2.687 180.230 177.584 -0.069 0.000 1.182 262 A CA 2.452 54.496 52.037 0.012 0.000 0.633 262 A CB -1.528 17.534 19.000 0.103 0.000 0.819 262 A HN 1.257 nan 8.150 nan 0.000 0.448 263 S N -0.607 114.989 115.700 -0.173 0.000 2.406 263 S HA -0.113 4.357 4.470 0.000 0.000 0.228 263 S C 1.654 176.014 174.600 -0.399 0.000 1.020 263 S CA 1.232 59.106 58.200 -0.543 0.000 0.965 263 S CB -0.314 62.564 63.200 -0.537 0.000 0.798 263 S HN 0.676 nan 8.310 nan 0.000 0.488 264 E N 0.554 120.612 120.200 -0.236 0.000 2.072 264 E HA 0.019 4.369 4.350 0.000 0.000 0.190 264 E C 1.927 178.403 176.600 -0.207 0.000 0.982 264 E CA 0.787 57.066 56.400 -0.202 0.000 0.803 264 E CB -0.205 29.403 29.700 -0.153 0.000 0.755 264 E HN 0.304 nan 8.360 nan 0.000 0.453 265 L N 0.816 121.927 121.223 -0.186 0.000 2.017 265 L HA -0.172 4.168 4.340 0.000 0.000 0.208 265 L C 2.232 179.068 176.870 -0.057 0.000 1.073 265 L CA 1.682 56.425 54.840 -0.161 0.000 0.745 265 L CB -0.671 41.310 42.059 -0.131 0.000 0.894 265 L HN -0.027 nan 8.230 nan 0.000 0.432 266 S N -0.536 115.126 115.700 -0.064 0.000 2.359 266 S HA -0.308 4.162 4.470 0.000 0.000 0.223 266 S C 1.980 176.553 174.600 -0.044 0.000 1.039 266 S CA 1.881 60.080 58.200 -0.002 0.000 1.042 266 S CB -0.359 62.787 63.200 -0.090 0.000 0.915 266 S HN 0.411 nan 8.310 nan 0.000 0.439 267 K N 1.447 121.741 120.400 -0.176 0.000 2.044 267 K HA -0.199 4.121 4.320 0.000 0.000 0.210 267 K C 2.186 178.724 176.600 -0.104 0.000 1.049 267 K CA 1.713 57.911 56.287 -0.149 0.000 0.927 267 K CB -0.199 32.189 32.500 -0.186 0.000 0.713 267 K HN 0.241 nan 8.250 nan 0.000 0.443 268 K N -0.359 119.931 120.400 -0.184 0.000 2.074 268 K HA -0.210 4.110 4.320 0.000 0.000 0.209 268 K C 1.382 177.887 176.600 -0.157 0.000 1.048 268 K CA 1.861 57.979 56.287 -0.281 0.000 0.926 268 K CB -0.192 31.971 32.500 -0.563 0.000 0.713 268 K HN 0.249 nan 8.250 nan 0.000 0.444 269 Y N 0.490 120.856 120.300 0.111 0.000 2.502 269 Y HA -0.005 4.545 4.550 0.000 0.000 0.295 269 Y C 1.981 177.884 175.900 0.004 0.000 1.193 269 Y CA 0.968 59.138 58.100 0.117 0.000 1.295 269 Y CB -0.061 38.429 38.460 0.049 0.000 1.059 269 Y HN 0.257 nan 8.280 nan 0.000 0.514 270 T N -4.040 110.605 114.554 0.151 0.000 3.129 270 T HA -0.012 4.338 4.350 0.000 0.000 0.251 270 T C 0.610 175.498 174.700 0.312 0.000 1.117 270 T CA -0.159 62.007 62.100 0.110 0.000 1.034 270 T CB -1.085 67.769 68.868 -0.023 0.000 0.968 270 T HN 0.370 nan 8.240 nan 0.000 0.526 271 F N 1.269 121.259 119.950 0.066 0.000 2.891 271 F HA -0.129 4.398 4.527 0.000 0.000 0.272 271 F C -1.431 174.403 175.800 0.057 0.000 1.004 271 F CA -0.490 57.520 58.000 0.017 0.000 0.938 271 F CB -1.084 37.906 39.000 -0.018 0.000 0.939 271 F HN 0.290 nan 8.300 nan 0.000 0.833 272 P HA -0.145 nan 4.420 nan 0.000 0.221 272 P C 0.980 178.336 177.300 0.095 0.000 1.150 272 P CA 1.567 64.757 63.100 0.149 0.000 0.800 272 P CB 0.217 31.944 31.700 0.044 0.000 0.787 273 E N 0.546 120.733 120.200 -0.021 0.000 2.150 273 E HA -0.177 4.174 4.350 0.000 0.000 0.193 273 E C 2.157 178.648 176.600 -0.182 0.000 0.985 273 E CA 1.030 57.375 56.400 -0.090 0.000 0.814 273 E CB -0.687 28.933 29.700 -0.134 0.000 0.752 273 E HN 0.474 nan 8.360 nan 0.000 0.466 274 E N -0.036 119.990 120.200 -0.290 0.000 2.072 274 E HA -0.219 4.132 4.350 0.000 0.000 0.191 274 E C 1.463 177.513 176.600 -0.916 0.000 0.985 274 E CA 0.961 56.970 56.400 -0.652 0.000 0.801 274 E CB -0.181 29.105 29.700 -0.691 0.000 0.750 274 E HN 0.351 nan 8.360 nan 0.000 0.452 275 Y N 0.423 120.470 120.300 -0.422 0.000 2.293 275 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 275 Y C 2.524 178.463 175.900 0.065 0.000 1.137 275 Y CA 1.487 59.554 58.100 -0.054 0.000 1.202 275 Y CB -0.259 38.358 38.460 0.262 0.000 0.990 275 Y HN 0.194 nan 8.280 nan 0.000 0.537 276 Q N 0.476 120.362 119.800 0.144 0.000 2.123 276 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 276 Q C 2.287 178.299 176.000 0.019 0.000 0.966 276 Q CA 1.629 57.483 55.803 0.084 0.000 0.845 276 Q CB -0.534 28.230 28.738 0.044 0.000 0.907 276 Q HN 0.367 nan 8.270 nan 0.000 0.439 277 A N -0.445 122.331 122.820 -0.074 0.000 1.933 277 A HA -0.156 4.164 4.320 0.000 0.000 0.218 277 A C 1.743 179.357 177.584 0.049 0.000 1.175 277 A CA 1.413 53.405 52.037 -0.076 0.000 0.628 277 A CB -1.095 17.809 19.000 -0.159 0.000 0.814 277 A HN 0.580 nan 8.150 nan 0.000 0.444 278 W N -0.344 120.980 121.300 0.041 0.000 2.355 278 W HA -0.049 4.611 4.660 0.000 0.000 0.309 278 W C 2.849 179.416 176.519 0.079 0.000 1.206 278 W CA 0.733 58.147 57.345 0.115 0.000 1.284 278 W CB -1.385 28.231 29.460 0.260 0.000 1.145 278 W HN 0.431 nan 8.180 nan 0.000 0.502 279 A N 0.507 123.513 122.820 0.309 0.000 1.940 279 A HA -0.217 4.103 4.320 0.000 0.000 0.219 279 A C 2.198 179.801 177.584 0.032 0.000 1.176 279 A CA 1.851 53.975 52.037 0.145 0.000 0.631 279 A CB -0.773 18.259 19.000 0.053 0.000 0.814 279 A HN 0.236 nan 8.150 nan 0.000 0.446 280 R N -0.968 119.529 120.500 -0.005 0.000 2.066 280 R HA -0.128 4.212 4.340 0.000 0.000 0.232 280 R C 1.861 178.090 176.300 -0.119 0.000 1.131 280 R CA 1.529 57.589 56.100 -0.066 0.000 0.955 280 R CB -0.379 29.882 30.300 -0.065 0.000 0.851 280 R HN 0.551 nan 8.270 nan 0.000 0.432 281 D N -0.553 119.710 120.400 -0.228 0.000 2.149 281 D HA -0.121 4.519 4.640 0.000 0.000 0.201 281 D C 1.011 177.017 176.300 -0.489 0.000 0.972 281 D CA 1.233 54.947 54.000 -0.477 0.000 0.835 281 D CB 0.216 40.509 40.800 -0.844 0.000 0.966 281 D HN 0.194 nan 8.370 nan 0.000 0.476 282 Y N -1.311 119.063 120.300 0.123 0.000 2.445 282 Y HA 0.390 4.940 4.550 0.000 0.000 0.247 282 Y C 1.511 177.536 175.900 0.209 0.000 1.129 282 Y CA 0.015 58.197 58.100 0.137 0.000 1.251 282 Y CB 0.303 38.819 38.460 0.092 0.000 1.176 282 Y HN -0.112 nan 8.280 nan 0.000 0.522 283 M N -0.170 119.549 119.600 0.199 0.000 2.414 283 M HA 0.225 4.705 4.480 0.000 0.000 0.357 283 M C -0.808 175.236 176.300 -0.426 0.000 1.059 283 M CA 0.404 55.746 55.300 0.070 0.000 0.959 283 M CB 0.981 33.628 32.600 0.077 0.000 1.522 283 M HN -0.015 nan 8.290 nan 0.000 0.551 284 E N 1.162 121.188 120.200 -0.291 0.000 2.248 284 E HA 0.382 4.732 4.350 0.000 0.000 0.267 284 E C -0.517 175.968 176.600 -0.191 0.000 0.877 284 E CA -0.804 55.365 56.400 -0.385 0.000 0.759 284 E CB 3.222 32.800 29.700 -0.202 0.000 1.182 284 E HN -0.109 nan 8.360 nan 0.000 0.418 285 V N 3.685 123.494 119.914 -0.176 0.000 2.726 285 V HA -0.148 3.972 4.120 0.000 0.000 0.304 285 V C 0.797 176.915 176.094 0.041 0.000 1.115 285 V CA 0.589 62.932 62.300 0.072 0.000 1.264 285 V CB -0.449 31.407 31.823 0.055 0.000 0.867 285 V HN 0.561 nan 8.190 nan 0.000 0.498 286 K N 0.000 120.445 120.400 0.075 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.311 56.287 0.040 0.000 0.838 286 K CB 0.000 32.528 32.500 0.047 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543