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 1q3k_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKSVFVGELT WKEYEARVAA GDCVLMLPVG ALEQHGHHMC MNVDVLLPTA DATA SEQUENCE VCQRVAERIG ALVLPGLQYG YKSQQKSGGG NHFPGTTSLD GATLTGTVQD DATA SEQUENCE IIRELARHGV RRLVLMNGHY ENSMFIVEGI DLALRELRYA GIHDFKVVVL DATA SEQUENCE SYWDFVKDPA VIQRLYPEGF LGWDIEHGGV FETSLMLALY PDLVDLERVV DATA SEQUENCE DHPPATFPPY DVFPVDPART PAPGTLSSAK TASREKGELI LEVCVQGIAD DATA SEQUENCE AIGQEFPPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 K N 2.901 123.310 120.400 0.015 0.000 2.086 3 K HA 0.061 4.381 4.320 -0.001 0.000 0.215 3 K C 0.531 177.147 176.600 0.027 0.000 1.207 3 K CA 0.121 56.416 56.287 0.014 0.000 1.206 3 K CB -0.343 32.158 32.500 0.002 0.000 1.253 3 K HN 0.529 nan 8.250 nan 0.000 0.234 4 S N 0.400 116.131 115.700 0.052 0.000 2.584 4 S HA 0.141 4.611 4.470 -0.001 0.000 0.273 4 S C 1.324 175.949 174.600 0.041 0.000 1.311 4 S CA -0.743 57.514 58.200 0.094 0.000 1.034 4 S CB 0.952 64.248 63.200 0.160 0.000 0.939 4 S HN 0.321 nan 8.310 nan 0.000 0.513 5 V N 1.897 121.784 119.914 -0.044 0.000 3.649 5 V HA 0.446 4.566 4.120 -0.001 0.000 0.275 5 V C -0.052 175.870 176.094 -0.286 0.000 1.281 5 V CA -0.001 62.178 62.300 -0.201 0.000 1.143 5 V CB -1.203 30.424 31.823 -0.327 0.000 0.892 5 V HN 0.653 nan 8.190 nan 0.000 0.441 6 F N 0.273 120.230 119.950 0.011 0.000 2.390 6 F HA 0.489 5.016 4.527 -0.001 0.000 0.361 6 F C 1.516 177.318 175.800 0.003 0.000 1.124 6 F CA -0.280 57.724 58.000 0.007 0.000 1.149 6 F CB 1.379 40.382 39.000 0.004 0.000 1.160 6 F HN -0.206 nan 8.300 nan 0.000 0.501 7 V N 3.437 123.428 119.914 0.128 0.000 2.317 7 V HA -0.340 3.779 4.120 -0.001 0.000 0.251 7 V C 2.371 178.483 176.094 0.030 0.000 1.065 7 V CA 2.468 64.789 62.300 0.034 0.000 1.049 7 V CB -1.110 30.668 31.823 -0.074 0.000 0.651 7 V HN 1.057 nan 8.190 nan 0.000 0.450 8 G N -0.866 107.978 108.800 0.074 0.000 2.470 8 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.220 8 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.220 8 G C 1.271 176.199 174.900 0.047 0.000 1.121 8 G CA 0.643 45.768 45.100 0.042 0.000 0.766 8 G HN 0.637 nan 8.290 nan 0.000 0.553 9 E N -0.497 119.754 120.200 0.085 0.000 2.463 9 E HA 0.256 4.606 4.350 -0.001 0.000 0.193 9 E C 0.287 176.925 176.600 0.063 0.000 1.041 9 E CA -0.302 56.139 56.400 0.069 0.000 0.879 9 E CB 0.392 30.149 29.700 0.096 0.000 0.997 9 E HN 0.333 nan 8.360 nan 0.000 0.478 10 L N 0.976 122.238 121.223 0.064 0.000 2.358 10 L HA 0.312 4.652 4.340 -0.001 0.000 0.268 10 L C 0.848 177.753 176.870 0.059 0.000 1.032 10 L CA -0.857 54.019 54.840 0.060 0.000 0.805 10 L CB 1.413 43.523 42.059 0.084 0.000 1.253 10 L HN -0.014 nan 8.230 nan 0.000 0.452 11 T N -3.422 111.158 114.554 0.043 0.000 2.874 11 T HA 0.063 4.413 4.350 -0.001 0.000 0.281 11 T C 1.177 175.938 174.700 0.103 0.000 0.994 11 T CA -0.680 61.447 62.100 0.045 0.000 1.015 11 T CB 0.939 69.777 68.868 -0.050 0.000 1.028 11 T HN 0.817 nan 8.240 nan 0.000 0.523 12 W N 1.040 122.354 121.300 0.025 0.000 2.392 12 W HA -0.036 4.624 4.660 -0.000 0.000 0.279 12 W C 0.950 177.512 176.519 0.072 0.000 1.225 12 W CA 0.499 57.873 57.345 0.048 0.000 1.233 12 W CB -0.724 28.746 29.460 0.015 0.000 1.122 12 W HN 0.479 nan 8.180 nan 0.000 0.561 13 K N 1.478 121.506 120.400 -0.620 0.000 2.057 13 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 13 K C 1.825 178.283 176.600 -0.237 0.000 1.050 13 K CA 1.885 57.786 56.287 -0.643 0.000 0.935 13 K CB -0.643 31.435 32.500 -0.702 0.000 0.715 13 K HN 0.396 nan 8.250 nan 0.000 0.439 14 E N -0.118 120.008 120.200 -0.122 0.000 2.047 14 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 14 E C 2.026 178.648 176.600 0.036 0.000 0.987 14 E CA 1.028 57.405 56.400 -0.039 0.000 0.799 14 E CB -0.349 29.347 29.700 -0.006 0.000 0.752 14 E HN 0.263 nan 8.360 nan 0.000 0.449 15 Y N 2.211 122.495 120.300 -0.026 0.000 2.128 15 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 15 Y C 2.283 178.184 175.900 0.002 0.000 1.154 15 Y CA 2.060 60.159 58.100 -0.000 0.000 1.149 15 Y CB -0.195 38.279 38.460 0.023 0.000 0.976 15 Y HN 0.011 nan 8.280 nan 0.000 0.505 16 E N 0.043 120.222 120.200 -0.034 0.000 2.085 16 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 16 E C 2.236 178.747 176.600 -0.149 0.000 0.994 16 E CA 1.297 57.634 56.400 -0.105 0.000 0.801 16 E CB -0.364 29.396 29.700 0.099 0.000 0.743 16 E HN 0.567 nan 8.360 nan 0.000 0.453 17 A N 1.456 124.206 122.820 -0.117 0.000 1.877 17 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 17 A C 2.193 179.708 177.584 -0.115 0.000 1.186 17 A CA 1.273 53.249 52.037 -0.102 0.000 0.620 17 A CB -0.432 18.515 19.000 -0.089 0.000 0.822 17 A HN 0.137 nan 8.150 nan 0.000 0.443 18 R N -0.341 120.082 120.500 -0.129 0.000 2.091 18 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 18 R C 2.125 178.319 176.300 -0.177 0.000 1.136 18 R CA 1.536 57.559 56.100 -0.128 0.000 0.959 18 R CB -1.363 28.880 30.300 -0.096 0.000 0.856 18 R HN 0.437 nan 8.270 nan 0.000 0.437 19 V N 1.111 120.851 119.914 -0.289 0.000 2.358 19 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 19 V C 2.492 178.489 176.094 -0.162 0.000 1.047 19 V CA 1.752 63.886 62.300 -0.277 0.000 1.035 19 V CB -0.826 30.747 31.823 -0.417 0.000 0.658 19 V HN 0.324 nan 8.190 nan 0.000 0.452 20 A N -0.013 122.725 122.820 -0.137 0.000 2.019 20 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 20 A C 2.314 179.856 177.584 -0.069 0.000 1.164 20 A CA 1.619 53.608 52.037 -0.081 0.000 0.644 20 A CB -0.580 18.383 19.000 -0.061 0.000 0.805 20 A HN 0.570 nan 8.150 nan 0.000 0.449 21 A N -1.161 121.612 122.820 -0.079 0.000 2.121 21 A HA 0.408 4.728 4.320 -0.001 0.000 0.218 21 A C 1.482 179.032 177.584 -0.058 0.000 1.154 21 A CA 1.405 53.405 52.037 -0.062 0.000 0.679 21 A CB -1.082 17.880 19.000 -0.064 0.000 0.795 21 A HN 2.150 nan 8.150 nan 0.000 0.458 22 G N -0.152 108.606 108.800 -0.069 0.000 2.663 22 G HA2 0.254 4.214 3.960 -0.001 0.000 0.686 22 G HA3 0.254 4.214 3.960 -0.001 0.000 0.686 22 G C -0.315 174.539 174.900 -0.077 0.000 1.246 22 G CA 0.247 45.308 45.100 -0.064 0.000 0.795 22 G HN 1.728 nan 8.290 nan 0.000 0.627 23 D N -2.869 117.481 120.400 -0.083 0.000 2.730 23 D HA -0.116 4.524 4.640 -0.001 0.000 0.227 23 D C 0.515 176.734 176.300 -0.134 0.000 1.196 23 D CA 1.260 55.198 54.000 -0.102 0.000 0.620 23 D CB -1.778 38.989 40.800 -0.055 0.000 1.012 23 D HN 1.573 nan 8.370 nan 0.000 0.411 24 C N 0.988 120.195 119.300 -0.155 0.000 2.499 24 C HA 0.509 4.969 4.460 -0.001 0.000 0.386 24 C C 0.472 175.327 174.990 -0.224 0.000 1.293 24 C CA -0.628 58.297 59.018 -0.155 0.000 1.884 24 C CB -0.043 27.611 27.740 -0.142 0.000 2.509 24 C HN 0.366 nan 8.230 nan 0.000 0.566 25 V N 8.490 128.269 119.914 -0.224 0.000 2.383 25 V HA 0.350 4.469 4.120 -0.001 0.000 0.275 25 V C 0.170 176.163 176.094 -0.169 0.000 1.036 25 V CA -0.357 61.756 62.300 -0.312 0.000 0.889 25 V CB 1.058 32.711 31.823 -0.282 0.000 0.985 25 V HN 0.678 nan 8.190 nan 0.000 0.459 26 L N 6.004 127.134 121.223 -0.155 0.000 2.334 26 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 26 L C -0.148 176.708 176.870 -0.023 0.000 1.036 26 L CA -0.195 54.624 54.840 -0.035 0.000 0.807 26 L CB 1.749 43.833 42.059 0.042 0.000 1.231 26 L HN 0.590 nan 8.230 nan 0.000 0.438 27 M N 4.566 124.167 119.600 0.001 0.000 2.197 27 M HA 0.361 4.841 4.480 -0.001 0.000 0.301 27 M C -1.184 175.137 176.300 0.035 0.000 0.987 27 M CA -0.743 54.564 55.300 0.012 0.000 0.921 27 M CB 2.674 35.261 32.600 -0.022 0.000 1.569 27 M HN 0.230 nan 8.290 nan 0.000 0.431 28 L N 6.410 127.667 121.223 0.056 0.000 2.294 28 L HA 0.656 4.995 4.340 -0.001 0.000 0.283 28 L C -2.691 174.222 176.870 0.070 0.000 1.015 28 L CA -1.507 53.374 54.840 0.068 0.000 0.831 28 L CB 1.365 43.469 42.059 0.076 0.000 1.217 28 L HN 0.296 nan 8.230 nan 0.000 0.420 29 P HA 0.275 nan 4.420 nan 0.000 0.281 29 P C -1.334 176.021 177.300 0.091 0.000 1.252 29 P CA -0.170 62.979 63.100 0.082 0.000 0.778 29 P CB 1.271 33.021 31.700 0.084 0.000 0.895 30 V N 3.467 123.448 119.914 0.111 0.000 2.409 30 V HA 0.687 4.807 4.120 -0.001 0.000 0.290 30 V C 0.647 176.842 176.094 0.168 0.000 1.017 30 V CA -0.107 62.270 62.300 0.128 0.000 0.841 30 V CB 1.303 33.206 31.823 0.133 0.000 1.003 30 V HN 0.787 nan 8.190 nan 0.000 0.426 31 G N 2.914 111.797 108.800 0.138 0.000 3.356 31 G HA2 0.989 4.949 3.960 -0.001 0.000 0.178 31 G HA3 0.989 4.949 3.960 -0.001 0.000 0.178 31 G C -0.562 174.376 174.900 0.063 0.000 1.130 31 G CA -0.060 45.132 45.100 0.152 0.000 0.800 31 G HN 1.324 nan 8.290 nan 0.000 0.669 32 A N -1.834 120.951 122.820 -0.059 0.000 2.549 32 A HA 0.560 4.879 4.320 -0.001 0.000 0.291 32 A C -2.279 175.187 177.584 -0.197 0.000 1.034 32 A CA -0.452 51.461 52.037 -0.207 0.000 0.655 32 A CB 1.124 19.768 19.000 -0.592 0.000 1.299 32 A HN 1.523 nan 8.150 nan 0.000 0.427 33 L N 1.179 122.278 121.223 -0.207 0.000 2.313 33 L HA 0.752 5.092 4.340 -0.001 0.000 0.273 33 L C -0.204 176.634 176.870 -0.053 0.000 1.028 33 L CA 0.301 55.046 54.840 -0.159 0.000 0.871 33 L CB 0.566 42.493 42.059 -0.220 0.000 1.242 33 L HN 0.776 nan 8.230 nan 0.000 0.434 34 E N 2.358 122.573 120.200 0.026 0.000 2.331 34 E HA 0.366 4.716 4.350 -0.001 0.000 0.275 34 E C -1.284 175.441 176.600 0.208 0.000 0.895 34 E CA -0.860 55.592 56.400 0.088 0.000 0.753 34 E CB 1.542 31.293 29.700 0.085 0.000 1.216 34 E HN 0.611 nan 8.360 nan 0.000 0.434 35 Q N 2.072 121.911 119.800 0.066 0.000 2.330 35 Q HA 0.113 4.453 4.340 -0.001 0.000 0.279 35 Q C -1.022 174.986 176.000 0.013 0.000 1.024 35 Q CA 0.761 56.571 55.803 0.012 0.000 0.900 35 Q CB 0.472 29.111 28.738 -0.165 0.000 1.221 35 Q HN 0.496 nan 8.270 nan 0.000 0.396 36 H N 1.984 120.990 119.070 -0.108 0.000 2.624 36 H HA 0.505 5.061 4.556 -0.001 0.000 0.233 36 H C 0.153 175.327 175.328 -0.256 0.000 1.376 36 H CA 0.449 56.342 56.048 -0.258 0.000 1.137 36 H CB 0.634 30.242 29.762 -0.258 0.000 1.867 36 H HN 1.113 nan 8.280 nan 0.000 0.547 37 G N -0.450 108.304 108.800 -0.076 0.000 2.782 37 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.228 37 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.228 37 G C 0.421 175.455 174.900 0.224 0.000 1.372 37 G CA -0.142 45.000 45.100 0.070 0.000 0.862 37 G HN 0.676 nan 8.290 nan 0.000 0.547 38 H N 0.233 119.391 119.070 0.146 0.000 2.548 38 H HA -0.019 4.536 4.556 -0.001 0.000 0.268 38 H C 2.087 177.492 175.328 0.129 0.000 0.975 38 H CA 1.016 57.133 56.048 0.116 0.000 1.195 38 H CB 0.150 29.983 29.762 0.119 0.000 1.397 38 H HN 0.666 nan 8.280 nan 0.000 0.572 39 H N -0.830 118.326 119.070 0.143 0.000 2.592 39 H HA 0.233 4.788 4.556 -0.001 0.000 0.265 39 H C 0.498 175.861 175.328 0.058 0.000 0.955 39 H CA -0.034 56.066 56.048 0.086 0.000 1.175 39 H CB 0.434 30.235 29.762 0.064 0.000 1.433 39 H HN 0.175 nan 8.280 nan 0.000 0.537 40 M N 1.125 120.496 119.600 -0.382 0.000 2.690 40 M HA 0.339 4.819 4.480 -0.001 0.000 0.302 40 M C 0.041 176.255 176.300 -0.143 0.000 1.234 40 M CA -1.080 54.061 55.300 -0.265 0.000 0.853 40 M CB 2.997 35.376 32.600 -0.369 0.000 1.748 40 M HN 0.196 nan 8.290 nan 0.000 0.469 41 C N -0.457 118.768 119.300 -0.126 0.000 2.633 41 C HA 0.358 4.818 4.460 -0.001 0.000 0.345 41 C C 1.434 176.349 174.990 -0.125 0.000 1.384 41 C CA -0.606 58.349 59.018 -0.104 0.000 2.418 41 C CB -0.060 27.613 27.740 -0.112 0.000 2.425 41 C HN 0.998 nan 8.230 nan 0.000 0.705 42 M N 1.818 121.367 119.600 -0.085 0.000 2.514 42 M HA 0.006 4.485 4.480 -0.001 0.000 0.258 42 M C 1.385 177.611 176.300 -0.123 0.000 1.119 42 M CA 0.692 55.965 55.300 -0.045 0.000 1.111 42 M CB -0.539 32.058 32.600 -0.005 0.000 1.390 42 M HN 0.937 nan 8.290 nan 0.000 0.475 43 N N 0.266 118.858 118.700 -0.180 0.000 2.370 43 N HA -0.006 4.734 4.740 -0.001 0.000 0.198 43 N C 0.988 176.358 175.510 -0.232 0.000 1.156 43 N CA 0.145 53.076 53.050 -0.199 0.000 0.839 43 N CB -0.834 37.533 38.487 -0.199 0.000 0.989 43 N HN 0.042 nan 8.380 nan 0.000 0.468 44 V N 1.069 120.782 119.914 -0.334 0.000 2.250 44 V HA -0.328 3.792 4.120 -0.001 0.000 0.253 44 V C 1.525 177.545 176.094 -0.124 0.000 1.065 44 V CA 2.365 64.466 62.300 -0.331 0.000 1.039 44 V CB -0.599 30.833 31.823 -0.652 0.000 0.647 44 V HN 0.302 nan 8.190 nan 0.000 0.446 45 D N -0.688 119.689 120.400 -0.038 0.000 2.311 45 D HA -0.101 4.539 4.640 -0.001 0.000 0.212 45 D C 1.850 178.233 176.300 0.138 0.000 0.972 45 D CA 0.964 55.078 54.000 0.190 0.000 0.887 45 D CB -0.069 40.904 40.800 0.289 0.000 0.915 45 D HN 0.397 nan 8.370 nan 0.000 0.497 46 V N 0.018 119.937 119.914 0.009 0.000 2.436 46 V HA -0.047 4.073 4.120 -0.001 0.000 0.240 46 V C 2.556 178.627 176.094 -0.038 0.000 1.040 46 V CA 0.423 62.716 62.300 -0.013 0.000 1.052 46 V CB -0.281 31.491 31.823 -0.084 0.000 0.707 46 V HN 0.143 nan 8.190 nan 0.000 0.469 47 L N -0.262 120.886 121.223 -0.125 0.000 1.990 47 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 47 L C 2.490 179.316 176.870 -0.073 0.000 1.072 47 L CA 1.799 56.525 54.840 -0.190 0.000 0.755 47 L CB -0.570 41.217 42.059 -0.453 0.000 0.889 47 L HN 0.314 nan 8.230 nan 0.000 0.432 48 L N -0.196 120.996 121.223 -0.051 0.000 1.970 48 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 48 L C -0.069 176.667 176.870 -0.224 0.000 1.071 48 L CA 1.630 56.418 54.840 -0.088 0.000 0.751 48 L CB -2.161 39.891 42.059 -0.011 0.000 0.889 48 L HN 0.264 nan 8.230 nan 0.000 0.432 49 P HA -0.123 nan 4.420 nan 0.000 0.218 49 P C 1.480 178.758 177.300 -0.037 0.000 1.149 49 P CA 1.474 64.507 63.100 -0.113 0.000 0.817 49 P CB -0.112 31.662 31.700 0.122 0.000 0.785 50 T N 0.322 114.887 114.554 0.019 0.000 2.746 50 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 50 T C 2.104 176.868 174.700 0.106 0.000 1.039 50 T CA 1.727 63.881 62.100 0.090 0.000 1.142 50 T CB -0.769 68.168 68.868 0.114 0.000 0.866 50 T HN 0.093 nan 8.240 nan 0.000 0.444 51 A N 0.950 123.819 122.820 0.080 0.000 1.902 51 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 51 A C 2.559 180.141 177.584 -0.003 0.000 1.181 51 A CA 1.330 53.420 52.037 0.089 0.000 0.623 51 A CB -0.933 18.138 19.000 0.119 0.000 0.818 51 A HN 0.366 nan 8.150 nan 0.000 0.443 52 V N -1.083 118.781 119.914 -0.082 0.000 2.427 52 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 52 V C 2.608 178.649 176.094 -0.089 0.000 1.051 52 V CA 1.805 64.037 62.300 -0.113 0.000 1.048 52 V CB -1.102 30.600 31.823 -0.202 0.000 0.666 52 V HN 0.709 nan 8.190 nan 0.000 0.456 53 C N -0.532 118.725 119.300 -0.071 0.000 2.436 53 C HA -0.207 4.253 4.460 -0.001 0.000 0.277 53 C C 2.885 177.798 174.990 -0.128 0.000 1.241 53 C CA 1.622 60.591 59.018 -0.081 0.000 1.721 53 C CB -0.880 26.832 27.740 -0.048 0.000 2.043 53 C HN 0.683 nan 8.230 nan 0.000 0.472 54 Q N 0.561 120.286 119.800 -0.126 0.000 2.062 54 Q HA -0.266 4.074 4.340 -0.001 0.000 0.209 54 Q C 2.291 178.210 176.000 -0.136 0.000 0.996 54 Q CA 1.977 57.654 55.803 -0.209 0.000 0.859 54 Q CB -0.153 28.578 28.738 -0.011 0.000 0.920 54 Q HN 0.622 nan 8.270 nan 0.000 0.415 55 R N -0.666 119.789 120.500 -0.074 0.000 2.115 55 R HA -0.050 4.289 4.340 -0.001 0.000 0.226 55 R C 2.316 178.575 176.300 -0.069 0.000 1.100 55 R CA 1.141 57.205 56.100 -0.061 0.000 0.980 55 R CB -0.032 30.241 30.300 -0.045 0.000 0.875 55 R HN 0.158 nan 8.270 nan 0.000 0.445 56 V N 0.913 120.778 119.914 -0.082 0.000 2.323 56 V HA -0.189 3.931 4.120 -0.001 0.000 0.244 56 V C 2.415 178.463 176.094 -0.077 0.000 1.041 56 V CA 1.934 64.187 62.300 -0.077 0.000 1.025 56 V CB -0.644 31.125 31.823 -0.090 0.000 0.656 56 V HN 0.380 nan 8.190 nan 0.000 0.451 57 A N -0.212 122.545 122.820 -0.105 0.000 1.902 57 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 57 A C 2.150 179.676 177.584 -0.096 0.000 1.181 57 A CA 1.976 53.945 52.037 -0.114 0.000 0.623 57 A CB -0.514 18.376 19.000 -0.182 0.000 0.818 57 A HN 0.625 nan 8.150 nan 0.000 0.443 58 E N -0.669 119.473 120.200 -0.098 0.000 2.118 58 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 58 E C 2.302 178.874 176.600 -0.048 0.000 0.992 58 E CA 1.037 57.396 56.400 -0.068 0.000 0.804 58 E CB -0.117 29.549 29.700 -0.056 0.000 0.741 58 E HN 0.446 nan 8.360 nan 0.000 0.458 59 R N 0.386 120.859 120.500 -0.045 0.000 2.093 59 R HA -0.009 4.331 4.340 -0.001 0.000 0.224 59 R C 2.386 178.670 176.300 -0.025 0.000 1.101 59 R CA 1.020 57.101 56.100 -0.031 0.000 0.979 59 R CB -0.130 30.153 30.300 -0.028 0.000 0.877 59 R HN 0.370 nan 8.270 nan 0.000 0.441 60 I N -3.723 116.829 120.570 -0.030 0.000 4.018 60 I HA 0.393 4.563 4.170 -0.001 0.000 0.337 60 I C 0.561 176.661 176.117 -0.027 0.000 1.327 60 I CA 0.335 61.623 61.300 -0.020 0.000 1.100 60 I CB 0.612 38.608 38.000 -0.008 0.000 1.025 60 I HN 0.112 nan 8.210 nan 0.000 0.396 61 G N 2.087 110.863 108.800 -0.040 0.000 2.256 61 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.272 61 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.272 61 G C 0.133 175.002 174.900 -0.052 0.000 1.076 61 G CA 0.145 45.219 45.100 -0.043 0.000 0.882 61 G HN 0.920 nan 8.290 nan 0.000 0.497 62 A N -0.888 121.894 122.820 -0.064 0.000 2.263 62 A HA 0.969 5.288 4.320 -0.001 0.000 0.318 62 A C 0.179 177.717 177.584 -0.077 0.000 1.111 62 A CA -0.721 51.274 52.037 -0.070 0.000 0.901 62 A CB 1.090 20.047 19.000 -0.071 0.000 1.280 62 A HN 0.862 nan 8.150 nan 0.000 0.503 63 L N 0.013 121.201 121.223 -0.058 0.000 2.342 63 L HA 0.578 4.917 4.340 -0.001 0.000 0.271 63 L C -1.083 175.746 176.870 -0.068 0.000 1.008 63 L CA -0.955 53.856 54.840 -0.049 0.000 0.818 63 L CB 2.030 44.120 42.059 0.052 0.000 1.296 63 L HN 0.398 nan 8.230 nan 0.000 0.427 64 V N 3.438 123.276 119.914 -0.127 0.000 2.417 64 V HA 0.405 4.525 4.120 -0.001 0.000 0.291 64 V C 0.192 176.316 176.094 0.050 0.000 1.024 64 V CA -0.560 61.685 62.300 -0.091 0.000 0.861 64 V CB 1.759 33.409 31.823 -0.287 0.000 0.985 64 V HN 0.505 nan 8.190 nan 0.000 0.436 65 L N 5.772 127.039 121.223 0.073 0.000 2.456 65 L HA 0.413 4.752 4.340 -0.001 0.000 0.257 65 L C -2.126 174.823 176.870 0.130 0.000 1.162 65 L CA -1.562 53.332 54.840 0.090 0.000 0.808 65 L CB 0.669 42.770 42.059 0.070 0.000 1.136 65 L HN 0.431 nan 8.230 nan 0.000 0.466 66 P HA 0.053 nan 4.420 nan 0.000 0.268 66 P C -0.279 177.067 177.300 0.077 0.000 1.204 66 P CA -0.087 63.065 63.100 0.086 0.000 0.768 66 P CB 0.500 32.230 31.700 0.050 0.000 0.842 67 G N 3.178 112.020 108.800 0.071 0.000 2.503 67 G HA2 0.329 4.288 3.960 -0.001 0.000 0.257 67 G HA3 0.329 4.288 3.960 -0.001 0.000 0.257 67 G C -0.441 174.491 174.900 0.052 0.000 1.214 67 G CA -0.685 44.453 45.100 0.064 0.000 0.839 67 G HN 0.433 nan 8.290 nan 0.000 0.559 68 L N 2.229 123.491 121.223 0.066 0.000 2.369 68 L HA 0.099 4.438 4.340 -0.001 0.000 0.279 68 L C 1.389 178.281 176.870 0.037 0.000 1.108 68 L CA -0.638 54.248 54.840 0.077 0.000 0.852 68 L CB 1.184 43.303 42.059 0.099 0.000 1.169 68 L HN 0.563 nan 8.230 nan 0.000 0.452 69 Q N 2.603 122.401 119.800 -0.003 0.000 2.123 69 Q HA -0.030 4.309 4.340 -0.001 0.000 0.199 69 Q C -0.279 175.477 176.000 -0.408 0.000 0.966 69 Q CA 1.332 56.993 55.803 -0.237 0.000 0.845 69 Q CB -0.093 28.427 28.738 -0.364 0.000 0.907 69 Q HN 0.502 nan 8.270 nan 0.000 0.439 70 Y N -0.230 120.070 120.300 0.001 0.000 2.342 70 Y HA 0.603 5.152 4.550 -0.001 0.000 0.334 70 Y C 0.881 176.788 175.900 0.012 0.000 1.067 70 Y CA -0.551 57.542 58.100 -0.011 0.000 1.128 70 Y CB 1.605 40.058 38.460 -0.012 0.000 1.200 70 Y HN -0.076 nan 8.280 nan 0.000 0.464 71 G N 0.604 109.470 108.800 0.111 0.000 3.108 71 G HA2 0.302 4.261 3.960 -0.001 0.000 0.268 71 G HA3 0.302 4.261 3.960 -0.001 0.000 0.268 71 G C -1.822 173.188 174.900 0.182 0.000 1.361 71 G CA -0.754 44.443 45.100 0.162 0.000 1.047 71 G HN 0.491 nan 8.290 nan 0.000 0.540 72 Y N 0.726 121.128 120.300 0.170 0.000 2.426 72 Y HA 0.290 4.840 4.550 -0.001 0.000 0.344 72 Y C 1.187 177.202 175.900 0.193 0.000 1.256 72 Y CA -0.044 58.089 58.100 0.055 0.000 1.451 72 Y CB 0.499 38.949 38.460 -0.016 0.000 1.342 72 Y HN 0.371 nan 8.280 nan 0.000 0.600 73 K N 2.426 122.163 120.400 -1.105 0.000 2.530 73 K HA -0.005 4.314 4.320 -0.001 0.000 0.280 73 K C 0.159 176.658 176.600 -0.169 0.000 1.004 73 K CA 0.357 56.272 56.287 -0.621 0.000 1.071 73 K CB 0.193 32.227 32.500 -0.777 0.000 0.876 73 K HN 0.587 nan 8.250 nan 0.000 0.487 74 S N 2.971 118.686 115.700 0.024 0.000 2.537 74 S HA -0.014 4.456 4.470 -0.001 0.000 0.286 74 S C -0.358 174.292 174.600 0.084 0.000 1.299 74 S CA -0.583 57.681 58.200 0.107 0.000 1.067 74 S CB 0.358 63.587 63.200 0.049 0.000 0.864 74 S HN 0.283 nan 8.310 nan 0.000 0.494 75 Q N 3.069 122.916 119.800 0.079 0.000 2.245 75 Q HA 0.220 4.559 4.340 -0.001 0.000 0.256 75 Q C 0.986 176.958 176.000 -0.046 0.000 0.942 75 Q CA -0.393 55.458 55.803 0.079 0.000 0.896 75 Q CB 1.363 30.176 28.738 0.125 0.000 1.272 75 Q HN 0.919 nan 8.270 nan 0.000 0.442 76 Q N 2.571 122.325 119.800 -0.076 0.000 2.062 76 Q HA -0.214 4.125 4.340 -0.001 0.000 0.209 76 Q C 0.453 176.244 176.000 -0.349 0.000 0.996 76 Q CA 2.054 57.765 55.803 -0.154 0.000 0.859 76 Q CB 0.223 28.824 28.738 -0.228 0.000 0.920 76 Q HN 0.440 nan 8.270 nan 0.000 0.415 77 K N -0.469 119.595 120.400 -0.559 0.000 2.505 77 K HA 0.015 4.335 4.320 -0.001 0.000 0.192 77 K C 1.325 177.709 176.600 -0.360 0.000 1.025 77 K CA 0.764 56.606 56.287 -0.742 0.000 1.086 77 K CB 0.409 32.458 32.500 -0.751 0.000 0.840 77 K HN 0.285 nan 8.250 nan 0.000 0.514 78 S N -2.375 113.146 115.700 -0.298 0.000 2.691 78 S HA 0.123 4.593 4.470 -0.001 0.000 0.258 78 S C 1.285 175.674 174.600 -0.351 0.000 1.078 78 S CA -0.017 57.960 58.200 -0.371 0.000 1.000 78 S CB 1.009 63.928 63.200 -0.469 0.000 0.942 78 S HN 0.186 nan 8.310 nan 0.000 0.521 79 G N -0.330 108.238 108.800 -0.388 0.000 4.596 79 G HA2 0.520 4.479 3.960 -0.001 0.000 0.276 79 G HA3 0.520 4.479 3.960 -0.001 0.000 0.276 79 G C 0.893 175.351 174.900 -0.736 0.000 1.013 79 G CA -0.022 44.567 45.100 -0.852 0.000 0.778 79 G HN 1.363 nan 8.290 nan 0.000 0.389 80 G N -0.608 108.024 108.800 -0.281 0.000 2.336 80 G HA2 0.328 4.288 3.960 -0.001 0.000 0.233 80 G HA3 0.328 4.288 3.960 -0.001 0.000 0.233 80 G C 1.069 176.112 174.900 0.238 0.000 1.053 80 G CA 0.937 46.026 45.100 -0.018 0.000 0.625 80 G HN 2.395 nan 8.290 nan 0.000 0.511 81 G N -0.937 107.941 108.800 0.130 0.000 2.525 81 G HA2 0.198 4.157 3.960 -0.001 0.000 0.685 81 G HA3 0.198 4.157 3.960 -0.001 0.000 0.685 81 G C -0.219 174.817 174.900 0.227 0.000 1.285 81 G CA 0.520 45.788 45.100 0.281 0.000 0.849 81 G HN 0.854 nan 8.290 nan 0.000 0.653 82 N N -0.139 118.698 118.700 0.229 0.000 2.362 82 N HA 0.003 4.742 4.740 -0.001 0.000 0.204 82 N C 1.565 177.165 175.510 0.150 0.000 1.166 82 N CA 0.889 54.020 53.050 0.135 0.000 0.831 82 N CB 0.014 38.547 38.487 0.077 0.000 1.008 82 N HN 0.782 nan 8.380 nan 0.000 0.472 83 H N -2.634 116.492 119.070 0.092 0.000 2.547 83 H HA 0.169 4.725 4.556 -0.001 0.000 0.272 83 H C 0.147 175.458 175.328 -0.027 0.000 0.971 83 H CA -0.355 55.688 56.048 -0.009 0.000 1.245 83 H CB -0.211 29.490 29.762 -0.102 0.000 1.440 83 H HN -0.058 nan 8.280 nan 0.000 0.540 84 F N 2.657 122.355 119.950 -0.420 0.000 2.518 84 F HA 0.196 4.722 4.527 -0.001 0.000 0.359 84 F C -1.663 174.085 175.800 -0.086 0.000 1.118 84 F CA -2.310 55.543 58.000 -0.245 0.000 1.287 84 F CB 0.321 39.169 39.000 -0.254 0.000 1.132 84 F HN 0.088 nan 8.300 nan 0.000 0.587 85 P HA 0.223 nan 4.420 nan 0.000 0.272 85 P C 0.697 178.060 177.300 0.106 0.000 1.240 85 P CA 0.787 63.947 63.100 0.100 0.000 0.791 85 P CB 0.767 32.515 31.700 0.079 0.000 0.978 86 G N -0.163 108.680 108.800 0.072 0.000 2.990 86 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.225 86 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.225 86 G C 0.571 175.506 174.900 0.058 0.000 1.304 86 G CA 0.510 45.646 45.100 0.060 0.000 0.816 86 G HN 0.882 nan 8.290 nan 0.000 0.528 87 T N 1.668 116.260 114.554 0.063 0.000 2.829 87 T HA 0.471 4.821 4.350 -0.001 0.000 0.293 87 T C 0.035 174.767 174.700 0.055 0.000 0.970 87 T CA 1.436 63.563 62.100 0.046 0.000 1.168 87 T CB 0.500 69.388 68.868 0.032 0.000 0.911 87 T HN 0.630 nan 8.240 nan 0.000 0.535 88 T N 5.509 120.107 114.554 0.073 0.000 2.864 88 T HA 0.479 4.829 4.350 -0.001 0.000 0.310 88 T C -0.511 174.275 174.700 0.143 0.000 1.040 88 T CA -0.630 61.543 62.100 0.122 0.000 0.977 88 T CB 1.113 70.116 68.868 0.225 0.000 0.976 88 T HN 0.668 nan 8.240 nan 0.000 0.459 89 S N 3.048 118.779 115.700 0.051 0.000 2.537 89 S HA 0.673 5.143 4.470 -0.001 0.000 0.301 89 S C -0.136 174.451 174.600 -0.022 0.000 1.092 89 S CA -0.855 57.347 58.200 0.004 0.000 1.048 89 S CB 1.018 64.164 63.200 -0.089 0.000 1.053 89 S HN 0.481 nan 8.310 nan 0.000 0.501 90 L N 1.506 122.724 121.223 -0.009 0.000 2.375 90 L HA 0.484 4.824 4.340 -0.001 0.000 0.268 90 L C -0.047 176.803 176.870 -0.034 0.000 1.058 90 L CA -1.075 53.752 54.840 -0.022 0.000 0.803 90 L CB 0.660 42.728 42.059 0.014 0.000 1.212 90 L HN 0.475 nan 8.230 nan 0.000 0.451 91 D N 0.712 121.099 120.400 -0.022 0.000 2.368 91 D HA 0.084 4.724 4.640 -0.001 0.000 0.240 91 D C 0.973 177.252 176.300 -0.035 0.000 1.169 91 D CA 0.395 54.401 54.000 0.011 0.000 0.906 91 D CB 1.526 42.328 40.800 0.002 0.000 1.187 91 D HN 0.690 nan 8.370 nan 0.000 0.435 92 G N 0.983 109.715 108.800 -0.114 0.000 2.446 92 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 92 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 92 G C 1.403 176.222 174.900 -0.134 0.000 1.168 92 G CA 1.171 45.925 45.100 -0.577 0.000 0.771 92 G HN 0.542 nan 8.290 nan 0.000 0.551 93 A N 0.128 122.941 122.820 -0.011 0.000 1.972 93 A HA 0.003 4.323 4.320 -0.001 0.000 0.219 93 A C 2.522 180.112 177.584 0.011 0.000 1.169 93 A CA 2.417 54.469 52.037 0.026 0.000 0.635 93 A CB -0.746 18.270 19.000 0.025 0.000 0.810 93 A HN 0.328 nan 8.150 nan 0.000 0.446 94 T N -0.049 114.499 114.554 -0.010 0.000 2.770 94 T HA -0.094 4.255 4.350 -0.001 0.000 0.263 94 T C 1.831 176.536 174.700 0.009 0.000 1.039 94 T CA 1.379 63.476 62.100 -0.005 0.000 1.142 94 T CB -0.343 68.515 68.868 -0.017 0.000 0.868 94 T HN 0.312 nan 8.240 nan 0.000 0.435 95 L N 1.312 122.537 121.223 0.004 0.000 2.046 95 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 95 L C 2.471 179.383 176.870 0.069 0.000 1.077 95 L CA 1.878 56.745 54.840 0.044 0.000 0.747 95 L CB -1.425 40.656 42.059 0.037 0.000 0.896 95 L HN 0.167 nan 8.230 nan 0.000 0.432 96 T N -0.394 114.209 114.554 0.081 0.000 2.684 96 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 96 T C 1.650 176.377 174.700 0.045 0.000 1.036 96 T CA 1.450 63.606 62.100 0.094 0.000 1.148 96 T CB -0.880 68.059 68.868 0.118 0.000 0.863 96 T HN 0.609 nan 8.240 nan 0.000 0.436 97 G N 0.575 109.393 108.800 0.031 0.000 2.422 97 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 97 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 97 G C 1.683 176.589 174.900 0.009 0.000 1.140 97 G CA 1.331 46.438 45.100 0.013 0.000 0.775 97 G HN 0.453 nan 8.290 nan 0.000 0.545 98 T N 0.737 115.304 114.554 0.021 0.000 2.737 98 T HA -0.081 4.269 4.350 -0.001 0.000 0.265 98 T C 2.544 177.258 174.700 0.022 0.000 1.038 98 T CA 1.138 63.253 62.100 0.025 0.000 1.144 98 T CB -0.204 68.689 68.868 0.042 0.000 0.866 98 T HN 0.061 nan 8.240 nan 0.000 0.434 99 V N 1.533 121.466 119.914 0.031 0.000 2.427 99 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 99 V C 2.644 178.729 176.094 -0.014 0.000 1.051 99 V CA 1.727 64.041 62.300 0.023 0.000 1.048 99 V CB -0.652 31.195 31.823 0.040 0.000 0.666 99 V HN 0.489 nan 8.190 nan 0.000 0.456 100 Q N -0.185 119.602 119.800 -0.022 0.000 2.050 100 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 100 Q C 1.929 177.889 176.000 -0.067 0.000 0.980 100 Q CA 2.106 57.875 55.803 -0.056 0.000 0.840 100 Q CB -0.099 28.612 28.738 -0.044 0.000 0.898 100 Q HN 0.618 nan 8.270 nan 0.000 0.424 101 D N 0.384 120.760 120.400 -0.040 0.000 2.117 101 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 101 D C 1.925 178.195 176.300 -0.049 0.000 0.982 101 D CA 1.041 55.017 54.000 -0.041 0.000 0.828 101 D CB -0.178 40.610 40.800 -0.021 0.000 0.967 101 D HN 0.361 nan 8.370 nan 0.000 0.464 102 I N 0.653 121.204 120.570 -0.033 0.000 2.179 102 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 102 I C 2.367 178.448 176.117 -0.059 0.000 1.088 102 I CA 0.821 62.104 61.300 -0.028 0.000 1.357 102 I CB -0.135 37.870 38.000 0.008 0.000 1.051 102 I HN -0.048 nan 8.210 nan 0.000 0.409 103 I N 0.237 120.754 120.570 -0.088 0.000 2.315 103 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 103 I C 2.756 178.727 176.117 -0.242 0.000 1.117 103 I CA 1.131 62.326 61.300 -0.176 0.000 1.404 103 I CB -0.367 37.465 38.000 -0.280 0.000 1.071 103 I HN 0.174 nan 8.210 nan 0.000 0.419 104 R N 0.939 121.323 120.500 -0.195 0.000 2.091 104 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 104 R C 2.195 178.411 176.300 -0.140 0.000 1.136 104 R CA 1.471 57.471 56.100 -0.167 0.000 0.959 104 R CB -0.019 30.210 30.300 -0.119 0.000 0.856 104 R HN 0.310 nan 8.270 nan 0.000 0.437 105 E N 0.515 120.624 120.200 -0.151 0.000 2.072 105 E HA -0.168 4.182 4.350 -0.001 0.000 0.190 105 E C 2.143 178.440 176.600 -0.504 0.000 0.982 105 E CA 1.013 57.269 56.400 -0.240 0.000 0.803 105 E CB -0.127 29.466 29.700 -0.179 0.000 0.755 105 E HN 0.413 nan 8.360 nan 0.000 0.453 106 L N 0.730 121.759 121.223 -0.324 0.000 2.012 106 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 106 L C 2.657 179.544 176.870 0.028 0.000 1.073 106 L CA 1.228 55.959 54.840 -0.182 0.000 0.748 106 L CB -0.683 41.471 42.059 0.159 0.000 0.891 106 L HN 0.075 nan 8.230 nan 0.000 0.431 107 A N 0.133 123.034 122.820 0.135 0.000 1.917 107 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 107 A C 2.434 180.075 177.584 0.096 0.000 1.182 107 A CA 2.120 54.281 52.037 0.207 0.000 0.633 107 A CB -0.673 18.365 19.000 0.062 0.000 0.819 107 A HN 0.391 nan 8.150 nan 0.000 0.448 108 R N -1.065 119.438 120.500 0.006 0.000 2.081 108 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 108 R C 2.006 178.401 176.300 0.159 0.000 1.131 108 R CA 1.839 57.968 56.100 0.050 0.000 0.960 108 R CB -0.490 29.824 30.300 0.024 0.000 0.856 108 R HN 0.812 nan 8.270 nan 0.000 0.436 109 H N -2.080 117.063 119.070 0.121 0.000 2.387 109 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 109 H C 1.257 176.624 175.328 0.065 0.000 1.090 109 H CA 0.626 56.755 56.048 0.135 0.000 1.332 109 H CB 0.246 30.161 29.762 0.256 0.000 1.386 109 H HN 0.617 nan 8.280 nan 0.000 0.516 110 G N -0.134 108.773 108.800 0.177 0.000 2.260 110 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.179 110 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.179 110 G C 0.106 175.021 174.900 0.026 0.000 1.002 110 G CA 0.056 45.204 45.100 0.080 0.000 0.677 110 G HN 0.177 nan 8.290 nan 0.000 0.486 111 V N 1.695 121.640 119.914 0.052 0.000 2.763 111 V HA 0.425 4.545 4.120 -0.001 0.000 0.306 111 V C 1.285 177.220 176.094 -0.265 0.000 1.059 111 V CA 0.382 62.638 62.300 -0.072 0.000 1.138 111 V CB 1.353 33.192 31.823 0.027 0.000 0.940 111 V HN 0.337 nan 8.190 nan 0.000 0.489 112 R N 3.091 123.274 120.500 -0.529 0.000 2.549 112 R HA 0.305 4.644 4.340 -0.001 0.000 0.399 112 R C -0.112 175.622 176.300 -0.943 0.000 0.964 112 R CA -0.148 55.443 56.100 -0.848 0.000 1.173 112 R CB 0.693 30.796 30.300 -0.328 0.000 1.535 112 R HN 0.609 nan 8.270 nan 0.000 0.551 113 R N 0.797 120.784 120.500 -0.855 0.000 2.502 113 R HA 0.435 4.775 4.340 -0.001 0.000 0.298 113 R C -1.416 174.480 176.300 -0.672 0.000 1.018 113 R CA -0.727 54.837 56.100 -0.893 0.000 0.899 113 R CB 2.092 31.663 30.300 -1.215 0.000 1.181 113 R HN -0.146 nan 8.270 nan 0.000 0.444 114 L N 2.551 123.594 121.223 -0.301 0.000 2.408 114 L HA 0.589 4.929 4.340 -0.001 0.000 0.268 114 L C -1.474 175.504 176.870 0.180 0.000 0.986 114 L CA -0.750 54.090 54.840 -0.001 0.000 0.820 114 L CB 2.464 44.662 42.059 0.230 0.000 1.303 114 L HN 0.339 nan 8.230 nan 0.000 0.411 115 V N 5.994 125.991 119.914 0.137 0.000 2.409 115 V HA 0.459 4.578 4.120 -0.001 0.000 0.291 115 V C -0.234 175.925 176.094 0.110 0.000 1.020 115 V CA -0.460 61.946 62.300 0.177 0.000 0.848 115 V CB 1.550 33.464 31.823 0.152 0.000 0.990 115 V HN 0.621 nan 8.190 nan 0.000 0.430 116 L N 5.521 126.807 121.223 0.104 0.000 2.264 116 L HA 0.564 4.903 4.340 -0.001 0.000 0.289 116 L C -0.069 176.832 176.870 0.051 0.000 1.044 116 L CA 0.009 54.895 54.840 0.077 0.000 0.807 116 L CB 1.287 43.391 42.059 0.074 0.000 1.192 116 L HN 0.623 nan 8.230 nan 0.000 0.425 117 M N 5.547 125.176 119.600 0.050 0.000 2.036 117 M HA 0.257 4.737 4.480 -0.001 0.000 0.337 117 M C -0.499 175.845 176.300 0.072 0.000 1.012 117 M CA -0.206 55.119 55.300 0.042 0.000 0.962 117 M CB 0.594 33.216 32.600 0.036 0.000 1.423 117 M HN 0.573 nan 8.290 nan 0.000 0.405 118 N N 2.273 120.990 118.700 0.027 0.000 2.529 118 N HA 0.284 5.024 4.740 -0.001 0.000 0.278 118 N C 0.459 176.053 175.510 0.141 0.000 1.146 118 N CA 0.201 53.290 53.050 0.065 0.000 0.980 118 N CB 1.245 39.720 38.487 -0.020 0.000 1.124 118 N HN 0.893 nan 8.380 nan 0.000 0.458 119 G N 1.056 110.061 108.800 0.340 0.000 3.274 119 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.250 119 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.250 119 G C -0.315 175.034 174.900 0.748 0.000 1.024 119 G CA 0.019 45.490 45.100 0.619 0.000 0.840 119 G HN 0.734 nan 8.290 nan 0.000 0.522 120 H N -0.762 118.597 119.070 0.482 0.000 2.708 120 H HA 0.389 4.944 4.556 -0.001 0.000 0.320 120 H C 0.679 176.311 175.328 0.507 0.000 0.991 120 H CA -1.144 55.177 56.048 0.456 0.000 1.243 120 H CB 0.839 30.793 29.762 0.319 0.000 1.446 120 H HN 0.006 nan 8.280 nan 0.000 0.502 121 Y N 3.655 124.067 120.300 0.187 0.000 2.096 121 Y HA -0.336 4.213 4.550 -0.001 0.000 0.278 121 Y C 1.623 177.529 175.900 0.010 0.000 1.192 121 Y CA 2.526 60.728 58.100 0.170 0.000 1.143 121 Y CB 0.249 38.702 38.460 -0.011 0.000 0.963 121 Y HN 0.741 nan 8.280 nan 0.000 0.505 122 E N -0.130 120.024 120.200 -0.077 0.000 2.333 122 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 122 E C 1.692 178.464 176.600 0.287 0.000 1.007 122 E CA 1.046 57.510 56.400 0.105 0.000 0.845 122 E CB -0.213 29.550 29.700 0.105 0.000 0.766 122 E HN 0.492 nan 8.360 nan 0.000 0.507 123 N N -0.201 118.656 118.700 0.262 0.000 2.270 123 N HA -0.059 4.681 4.740 -0.001 0.000 0.181 123 N C 1.498 177.145 175.510 0.229 0.000 1.016 123 N CA 0.713 53.981 53.050 0.364 0.000 0.870 123 N CB -0.225 38.465 38.487 0.338 0.000 0.979 123 N HN -0.000 nan 8.380 nan 0.000 0.431 124 S N 1.301 117.041 115.700 0.067 0.000 2.422 124 S HA -0.209 4.260 4.470 -0.001 0.000 0.248 124 S C 1.858 176.402 174.600 -0.094 0.000 1.069 124 S CA 1.469 59.641 58.200 -0.047 0.000 1.214 124 S CB -0.221 62.891 63.200 -0.147 0.000 1.122 124 S HN 0.289 nan 8.310 nan 0.000 0.432 125 M N -0.111 119.352 119.600 -0.227 0.000 2.296 125 M HA 0.039 4.519 4.480 -0.001 0.000 0.265 125 M C 1.813 177.857 176.300 -0.427 0.000 1.064 125 M CA 1.233 56.303 55.300 -0.384 0.000 1.109 125 M CB -1.542 30.724 32.600 -0.556 0.000 1.396 125 M HN 0.311 nan 8.290 nan 0.000 0.430 126 F N -0.100 119.792 119.950 -0.096 0.000 2.293 126 F HA -0.014 4.513 4.527 -0.001 0.000 0.297 126 F C 2.287 178.068 175.800 -0.033 0.000 1.089 126 F CA 0.593 58.546 58.000 -0.078 0.000 1.377 126 F CB -0.771 38.174 39.000 -0.091 0.000 1.051 126 F HN 0.009 nan 8.300 nan 0.000 0.511 127 I N -0.513 120.139 120.570 0.138 0.000 2.226 127 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 127 I C 2.270 178.401 176.117 0.023 0.000 1.100 127 I CA 0.820 62.170 61.300 0.083 0.000 1.374 127 I CB -0.474 37.568 38.000 0.070 0.000 1.057 127 I HN -0.062 nan 8.210 nan 0.000 0.413 128 V N 0.705 120.605 119.914 -0.024 0.000 2.343 128 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 128 V C 2.517 178.582 176.094 -0.049 0.000 1.051 128 V CA 2.170 64.440 62.300 -0.049 0.000 1.036 128 V CB -0.580 31.191 31.823 -0.086 0.000 0.654 128 V HN 0.424 nan 8.190 nan 0.000 0.451 129 E N 0.886 121.053 120.200 -0.056 0.000 2.110 129 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 129 E C 2.190 178.778 176.600 -0.020 0.000 0.988 129 E CA 1.588 57.964 56.400 -0.041 0.000 0.804 129 E CB -0.765 28.914 29.700 -0.035 0.000 0.745 129 E HN 0.481 nan 8.360 nan 0.000 0.458 130 G N 0.472 109.275 108.800 0.005 0.000 2.408 130 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 130 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 130 G C 1.669 176.545 174.900 -0.039 0.000 1.150 130 G CA 0.902 45.999 45.100 -0.004 0.000 0.776 130 G HN 0.318 nan 8.290 nan 0.000 0.542 131 I N 0.584 121.134 120.570 -0.034 0.000 2.202 131 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 131 I C 2.409 178.480 176.117 -0.078 0.000 1.091 131 I CA 1.500 62.768 61.300 -0.053 0.000 1.368 131 I CB -0.245 37.743 38.000 -0.020 0.000 1.058 131 I HN 0.137 nan 8.210 nan 0.000 0.410 132 D N 1.061 121.423 120.400 -0.064 0.000 2.104 132 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 132 D C 2.279 178.518 176.300 -0.101 0.000 0.994 132 D CA 1.369 55.325 54.000 -0.074 0.000 0.830 132 D CB 0.000 40.764 40.800 -0.060 0.000 0.959 132 D HN 0.199 nan 8.370 nan 0.000 0.452 133 L N -0.086 121.083 121.223 -0.090 0.000 2.093 133 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 133 L C 2.576 179.355 176.870 -0.151 0.000 1.085 133 L CA 1.009 55.786 54.840 -0.104 0.000 0.755 133 L CB -0.534 41.486 42.059 -0.065 0.000 0.904 133 L HN 0.098 nan 8.230 nan 0.000 0.435 134 A N 0.201 122.929 122.820 -0.153 0.000 1.898 134 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 134 A C 2.235 179.661 177.584 -0.264 0.000 1.181 134 A CA 1.253 53.166 52.037 -0.206 0.000 0.620 134 A CB -0.625 18.240 19.000 -0.224 0.000 0.819 134 A HN 0.346 nan 8.150 nan 0.000 0.442 135 L N -1.132 119.948 121.223 -0.238 0.000 2.141 135 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 135 L C 2.764 179.478 176.870 -0.260 0.000 1.094 135 L CA 1.635 56.338 54.840 -0.228 0.000 0.763 135 L CB -0.458 41.517 42.059 -0.141 0.000 0.908 135 L HN 0.507 nan 8.230 nan 0.000 0.437 136 R N 0.530 120.854 120.500 -0.294 0.000 2.075 136 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 136 R C 2.157 178.002 176.300 -0.760 0.000 1.126 136 R CA 1.543 57.382 56.100 -0.435 0.000 0.963 136 R CB -0.074 30.008 30.300 -0.363 0.000 0.858 136 R HN 0.296 nan 8.270 nan 0.000 0.435 137 E N -0.124 119.723 120.200 -0.588 0.000 2.077 137 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 137 E C 1.796 178.200 176.600 -0.327 0.000 0.989 137 E CA 1.032 57.130 56.400 -0.502 0.000 0.800 137 E CB 0.050 29.605 29.700 -0.242 0.000 0.746 137 E HN 0.180 nan 8.360 nan 0.000 0.452 138 L N 1.013 122.064 121.223 -0.286 0.000 2.081 138 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 138 L C 2.237 178.958 176.870 -0.249 0.000 1.080 138 L CA 1.634 56.341 54.840 -0.222 0.000 0.754 138 L CB -0.655 41.268 42.059 -0.226 0.000 0.893 138 L HN 0.083 nan 8.230 nan 0.000 0.433 139 R N -1.766 118.542 120.500 -0.319 0.000 2.096 139 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 139 R C 2.323 178.594 176.300 -0.048 0.000 1.127 139 R CA 1.474 57.373 56.100 -0.336 0.000 0.968 139 R CB -0.504 29.678 30.300 -0.196 0.000 0.861 139 R HN 0.422 nan 8.270 nan 0.000 0.440 140 Y N -0.008 120.234 120.300 -0.095 0.000 2.256 140 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 140 Y C 2.191 178.065 175.900 -0.042 0.000 1.155 140 Y CA 0.161 58.233 58.100 -0.047 0.000 1.203 140 Y CB 0.007 38.444 38.460 -0.038 0.000 0.980 140 Y HN 0.164 nan 8.280 nan 0.000 0.530 141 A N -0.248 122.618 122.820 0.076 0.000 2.307 141 A HA 0.389 4.709 4.320 -0.001 0.000 0.218 141 A C 1.855 179.449 177.584 0.017 0.000 1.228 141 A CA 0.719 52.777 52.037 0.036 0.000 0.857 141 A CB -0.789 18.213 19.000 0.003 0.000 0.897 141 A HN 0.550 nan 8.150 nan 0.000 0.495 142 G N -0.585 108.216 108.800 0.001 0.000 2.184 142 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 142 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 142 G C 0.143 175.054 174.900 0.019 0.000 0.975 142 G CA 0.416 45.558 45.100 0.070 0.000 0.642 142 G HN 0.527 nan 8.290 nan 0.000 0.536 143 I N 0.958 121.445 120.570 -0.140 0.000 2.301 143 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 143 I C 0.939 176.931 176.117 -0.208 0.000 1.046 143 I CA -0.652 60.612 61.300 -0.059 0.000 1.282 143 I CB 0.888 38.887 38.000 -0.002 0.000 1.409 143 I HN 0.119 nan 8.210 nan 0.000 0.484 144 H N 2.581 121.694 119.070 0.071 0.000 2.893 144 H HA 0.045 4.601 4.556 -0.001 0.000 0.270 144 H C 0.574 175.955 175.328 0.088 0.000 1.095 144 H CA -0.128 55.962 56.048 0.069 0.000 1.186 144 H CB 0.184 29.976 29.762 0.050 0.000 1.562 144 H HN 0.592 nan 8.280 nan 0.000 0.536 145 D N -0.038 120.480 120.400 0.197 0.000 2.388 145 D HA -0.051 4.589 4.640 -0.001 0.000 0.221 145 D C -0.058 176.329 176.300 0.145 0.000 1.133 145 D CA -0.453 53.635 54.000 0.147 0.000 0.831 145 D CB -0.597 40.263 40.800 0.099 0.000 0.962 145 D HN 0.186 nan 8.370 nan 0.000 0.502 146 F N 1.756 121.734 119.950 0.047 0.000 2.420 146 F HA 0.296 4.823 4.527 -0.000 0.000 0.352 146 F C 0.343 176.187 175.800 0.074 0.000 1.108 146 F CA -0.625 57.400 58.000 0.042 0.000 1.162 146 F CB 0.857 39.861 39.000 0.005 0.000 1.118 146 F HN -0.292 nan 8.300 nan 0.000 0.510 147 K N 5.548 126.065 120.400 0.195 0.000 2.324 147 K HA 0.683 5.002 4.320 -0.001 0.000 0.253 147 K C -1.954 174.892 176.600 0.410 0.000 0.932 147 K CA -0.701 55.771 56.287 0.307 0.000 0.799 147 K CB 1.763 34.441 32.500 0.296 0.000 1.154 147 K HN 0.487 nan 8.250 nan 0.000 0.425 148 V N 3.645 123.771 119.914 0.354 0.000 2.680 148 V HA 0.458 4.578 4.120 -0.001 0.000 0.309 148 V C -0.848 175.368 176.094 0.203 0.000 1.052 148 V CA -0.958 61.543 62.300 0.335 0.000 0.908 148 V CB 1.874 33.855 31.823 0.262 0.000 1.001 148 V HN 0.543 nan 8.190 nan 0.000 0.431 149 V N 4.790 124.836 119.914 0.221 0.000 2.407 149 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 149 V C -0.387 175.770 176.094 0.105 0.000 1.018 149 V CA -0.482 61.879 62.300 0.100 0.000 0.842 149 V CB 1.918 33.773 31.823 0.054 0.000 0.996 149 V HN 0.651 nan 8.190 nan 0.000 0.426 150 V N 6.578 126.526 119.914 0.057 0.000 2.513 150 V HA 0.805 4.925 4.120 -0.001 0.000 0.299 150 V C -0.462 175.638 176.094 0.010 0.000 1.035 150 V CA -0.652 61.668 62.300 0.033 0.000 0.889 150 V CB 1.489 33.317 31.823 0.009 0.000 0.988 150 V HN 0.828 nan 8.190 nan 0.000 0.440 151 L N 1.524 122.741 121.223 -0.011 0.000 2.653 151 L HA 0.774 5.113 4.340 -0.001 0.000 0.257 151 L C -0.656 176.113 176.870 -0.168 0.000 0.969 151 L CA -0.517 54.301 54.840 -0.036 0.000 0.869 151 L CB 2.022 44.166 42.059 0.142 0.000 1.439 151 L HN 0.320 nan 8.230 nan 0.000 0.414 152 S N 0.745 116.208 115.700 -0.396 0.000 2.448 152 S HA 0.325 4.795 4.470 -0.001 0.000 0.320 152 S C 0.518 174.583 174.600 -0.892 0.000 1.071 152 S CA -0.359 57.291 58.200 -0.917 0.000 1.113 152 S CB 0.377 62.651 63.200 -1.543 0.000 0.972 152 S HN 0.831 nan 8.310 nan 0.000 0.465 153 Y N 2.322 122.325 120.300 -0.496 0.000 2.173 153 Y HA -0.289 4.260 4.550 -0.001 0.000 0.282 153 Y C 1.660 177.513 175.900 -0.077 0.000 1.192 153 Y CA 1.825 59.813 58.100 -0.187 0.000 1.176 153 Y CB -0.995 37.435 38.460 -0.051 0.000 0.969 153 Y HN 0.829 nan 8.280 nan 0.000 0.519 154 W N 1.136 122.002 121.300 -0.724 0.000 2.465 154 W HA 0.011 4.670 4.660 -0.001 0.000 0.268 154 W C 1.060 177.146 176.519 -0.722 0.000 1.242 154 W CA 0.773 57.580 57.345 -0.896 0.000 1.248 154 W CB -0.888 27.455 29.460 -1.861 0.000 1.118 154 W HN -0.034 nan 8.180 nan 0.000 0.587 155 D N 0.615 120.667 120.400 -0.579 0.000 2.350 155 D HA -0.124 4.516 4.640 -0.001 0.000 0.216 155 D C 1.149 177.406 176.300 -0.072 0.000 0.968 155 D CA 0.906 54.765 54.000 -0.234 0.000 0.894 155 D CB -0.561 40.066 40.800 -0.289 0.000 0.909 155 D HN 0.228 nan 8.370 nan 0.000 0.520 156 F N 0.241 120.162 119.950 -0.050 0.000 2.811 156 F HA 0.006 4.532 4.527 -0.001 0.000 0.301 156 F C 1.116 177.001 175.800 0.143 0.000 1.151 156 F CA 0.163 58.196 58.000 0.055 0.000 1.412 156 F CB 0.285 39.321 39.000 0.061 0.000 1.113 156 F HN -0.279 nan 8.300 nan 0.000 0.579 157 V N 0.815 120.931 119.914 0.337 0.000 2.174 157 V HA 0.111 4.230 4.120 -0.001 0.000 0.259 157 V C 0.795 177.080 176.094 0.319 0.000 1.261 157 V CA -0.015 62.514 62.300 0.381 0.000 1.137 157 V CB 0.263 32.435 31.823 0.583 0.000 1.290 157 V HN 0.215 nan 8.190 nan 0.000 0.486 158 K N 0.699 121.216 120.400 0.195 0.000 2.350 158 K HA 0.113 4.433 4.320 -0.001 0.000 0.196 158 K C 0.636 177.291 176.600 0.091 0.000 1.084 158 K CA -0.144 56.223 56.287 0.134 0.000 0.967 158 K CB 0.335 32.878 32.500 0.071 0.000 0.950 158 K HN 0.549 nan 8.250 nan 0.000 0.512 159 D N 2.090 122.545 120.400 0.092 0.000 2.479 159 D HA -0.034 4.605 4.640 -0.001 0.000 0.257 159 D C -1.889 174.446 176.300 0.059 0.000 1.230 159 D CA -1.184 52.858 54.000 0.070 0.000 0.912 159 D CB 1.109 41.953 40.800 0.075 0.000 1.130 159 D HN -0.094 nan 8.370 nan 0.000 0.515 160 P HA -0.193 nan 4.420 nan 0.000 0.217 160 P C 0.878 178.202 177.300 0.041 0.000 1.148 160 P CA 1.523 64.645 63.100 0.037 0.000 0.828 160 P CB 0.136 31.857 31.700 0.034 0.000 0.783 161 A N -0.729 122.116 122.820 0.043 0.000 1.902 161 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 161 A C 2.264 179.878 177.584 0.050 0.000 1.181 161 A CA 1.898 53.961 52.037 0.042 0.000 0.623 161 A CB -1.636 17.387 19.000 0.039 0.000 0.818 161 A HN 0.058 nan 8.150 nan 0.000 0.443 162 V N 0.116 120.067 119.914 0.061 0.000 2.453 162 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 162 V C 2.359 178.503 176.094 0.084 0.000 1.048 162 V CA 1.643 63.988 62.300 0.076 0.000 1.049 162 V CB -0.694 31.190 31.823 0.101 0.000 0.672 162 V HN 0.543 nan 8.190 nan 0.000 0.457 163 I N -0.081 120.529 120.570 0.067 0.000 2.252 163 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 163 I C 2.701 178.883 176.117 0.108 0.000 1.102 163 I CA 1.713 63.039 61.300 0.044 0.000 1.385 163 I CB -0.412 37.535 38.000 -0.088 0.000 1.064 163 I HN 0.380 nan 8.210 nan 0.000 0.414 164 Q N 1.431 121.277 119.800 0.077 0.000 2.030 164 Q HA -0.296 4.044 4.340 -0.001 0.000 0.204 164 Q C 2.366 178.410 176.000 0.073 0.000 0.986 164 Q CA 1.998 57.850 55.803 0.081 0.000 0.843 164 Q CB -0.117 28.654 28.738 0.055 0.000 0.904 164 Q HN 0.318 nan 8.270 nan 0.000 0.420 165 R N -0.303 120.228 120.500 0.052 0.000 2.120 165 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 165 R C 2.272 178.573 176.300 0.001 0.000 1.123 165 R CA 1.014 57.131 56.100 0.027 0.000 0.975 165 R CB -0.164 30.152 30.300 0.026 0.000 0.866 165 R HN 0.283 nan 8.270 nan 0.000 0.446 166 L N -0.603 120.625 121.223 0.009 0.000 2.095 166 L HA -0.063 4.277 4.340 -0.001 0.000 0.204 166 L C 0.438 177.122 176.870 -0.311 0.000 1.080 166 L CA 1.636 56.404 54.840 -0.120 0.000 0.759 166 L CB -0.374 41.666 42.059 -0.031 0.000 0.914 166 L HN 0.223 nan 8.230 nan 0.000 0.439 167 Y N -0.473 119.842 120.300 0.023 0.000 2.635 167 Y HA 0.305 4.854 4.550 -0.000 0.000 0.373 167 Y C -1.965 173.958 175.900 0.039 0.000 1.000 167 Y CA -2.632 55.499 58.100 0.052 0.000 1.219 167 Y CB 0.018 38.542 38.460 0.106 0.000 1.294 167 Y HN 0.068 nan 8.280 nan 0.000 0.612 168 P HA 0.056 nan 4.420 nan 0.000 0.259 168 P C 0.317 177.661 177.300 0.073 0.000 1.635 168 P CA 0.841 63.983 63.100 0.070 0.000 1.199 168 P CB 0.401 32.119 31.700 0.030 0.000 1.850 169 E N 1.774 122.033 120.200 0.098 0.000 1.624 169 E HA 0.207 4.557 4.350 -0.001 0.000 0.181 169 E C 0.155 176.804 176.600 0.080 0.000 0.783 169 E CA 0.711 57.157 56.400 0.077 0.000 1.147 169 E CB -0.480 29.268 29.700 0.080 0.000 3.415 169 E HN 0.334 nan 8.360 nan 0.000 0.588 170 G N 0.793 109.661 108.800 0.113 0.000 2.719 170 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.686 170 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.686 170 G C -0.734 174.234 174.900 0.114 0.000 1.201 170 G CA -0.425 44.728 45.100 0.088 0.000 0.768 170 G HN 0.282 nan 8.290 nan 0.000 0.629 171 F N 2.334 122.183 119.950 -0.169 0.000 2.420 171 F HA 0.541 5.068 4.527 -0.001 0.000 0.352 171 F C 1.681 177.250 175.800 -0.385 0.000 1.108 171 F CA -1.179 56.554 58.000 -0.444 0.000 1.162 171 F CB 0.586 39.269 39.000 -0.529 0.000 1.118 171 F HN 0.377 nan 8.300 nan 0.000 0.510 172 L N 5.019 125.723 121.223 -0.865 0.000 2.162 172 L HA 0.329 4.668 4.340 -0.001 0.000 0.205 172 L C 0.958 177.202 176.870 -1.042 0.000 1.086 172 L CA 0.685 55.084 54.840 -0.735 0.000 0.778 172 L CB -0.753 41.040 42.059 -0.443 0.000 0.928 172 L HN 0.887 nan 8.230 nan 0.000 0.446 173 G N -2.614 104.996 108.800 -1.984 0.000 2.402 173 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.666 173 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.666 173 G C -0.675 173.670 174.900 -0.925 0.000 1.402 173 G CA -0.630 43.575 45.100 -1.491 0.000 0.920 173 G HN 0.146 nan 8.290 nan 0.000 0.651 174 W N 0.013 121.140 121.300 -0.289 0.000 2.465 174 W HA 0.032 4.691 4.660 -0.001 0.000 0.268 174 W C 1.987 178.282 176.519 -0.374 0.000 1.242 174 W CA 0.708 57.910 57.345 -0.240 0.000 1.248 174 W CB 0.105 29.479 29.460 -0.145 0.000 1.118 174 W HN 0.651 nan 8.180 nan 0.000 0.587 175 D N 1.081 121.381 120.400 -0.167 0.000 2.103 175 D HA -0.216 4.424 4.640 -0.001 0.000 0.190 175 D C 1.939 178.098 176.300 -0.234 0.000 0.997 175 D CA 1.919 55.732 54.000 -0.312 0.000 0.833 175 D CB -0.920 39.763 40.800 -0.196 0.000 0.961 175 D HN 0.329 nan 8.370 nan 0.000 0.447 176 I N -1.596 118.889 120.570 -0.142 0.000 3.735 176 I HA 0.105 4.275 4.170 -0.001 0.000 0.310 176 I C 0.513 176.636 176.117 0.010 0.000 1.270 176 I CA 0.319 61.598 61.300 -0.036 0.000 1.207 176 I CB -0.054 37.930 38.000 -0.026 0.000 1.013 176 I HN -0.319 nan 8.210 nan 0.000 0.452 177 E N 2.264 122.461 120.200 -0.004 0.000 2.424 177 E HA -0.007 4.343 4.350 -0.001 0.000 0.237 177 E C -0.599 176.077 176.600 0.127 0.000 1.381 177 E CA 0.119 56.592 56.400 0.122 0.000 1.587 177 E CB -0.699 29.141 29.700 0.234 0.000 1.398 177 E HN 0.550 nan 8.360 nan 0.000 0.439 178 H N -0.708 118.368 119.070 0.009 0.000 2.641 178 H HA 0.371 4.927 4.556 -0.000 0.000 0.295 178 H C 1.095 176.458 175.328 0.057 0.000 1.070 178 H CA 0.508 56.545 56.048 -0.019 0.000 1.257 178 H CB 0.505 30.196 29.762 -0.119 0.000 1.393 178 H HN 0.304 nan 8.280 nan 0.000 0.464 179 G N 3.307 111.966 108.800 -0.234 0.000 2.153 179 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.252 179 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.252 179 G C 0.683 175.695 174.900 0.187 0.000 0.994 179 G CA 0.450 45.516 45.100 -0.057 0.000 0.698 179 G HN 1.033 nan 8.290 nan 0.000 0.521 180 G N -1.200 107.714 108.800 0.190 0.000 2.630 180 G HA2 0.538 4.498 3.960 -0.001 0.000 0.223 180 G HA3 0.538 4.498 3.960 -0.001 0.000 0.223 180 G C 1.332 176.370 174.900 0.229 0.000 1.434 180 G CA 0.546 45.766 45.100 0.200 0.000 1.057 180 G HN 0.662 nan 8.290 nan 0.000 0.570 181 V N -0.403 119.647 119.914 0.226 0.000 2.261 181 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 181 V C 2.335 178.549 176.094 0.200 0.000 1.047 181 V CA 2.192 64.579 62.300 0.146 0.000 1.015 181 V CB -0.917 30.928 31.823 0.037 0.000 0.642 181 V HN 0.520 nan 8.190 nan 0.000 0.446 182 F N 1.072 121.176 119.950 0.257 0.000 2.043 182 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 182 F C 2.526 178.490 175.800 0.274 0.000 1.121 182 F CA 2.486 60.683 58.000 0.328 0.000 1.199 182 F CB -0.228 39.107 39.000 0.559 0.000 0.968 182 F HN 0.196 nan 8.300 nan 0.000 0.478 183 E N -1.043 119.444 120.200 0.479 0.000 2.072 183 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 183 E C 2.093 178.799 176.600 0.176 0.000 0.982 183 E CA 1.606 58.213 56.400 0.344 0.000 0.803 183 E CB -0.300 29.625 29.700 0.376 0.000 0.755 183 E HN 0.396 nan 8.360 nan 0.000 0.453 184 T N 0.593 115.262 114.554 0.191 0.000 2.746 184 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 184 T C 2.137 176.888 174.700 0.086 0.000 1.039 184 T CA 1.272 63.475 62.100 0.171 0.000 1.142 184 T CB -0.146 68.879 68.868 0.262 0.000 0.866 184 T HN 0.015 nan 8.240 nan 0.000 0.444 185 S N 1.183 116.904 115.700 0.034 0.000 2.345 185 S HA 0.004 4.474 4.470 -0.001 0.000 0.220 185 S C 1.916 176.488 174.600 -0.047 0.000 1.031 185 S CA 0.617 58.801 58.200 -0.027 0.000 0.996 185 S CB -0.495 62.657 63.200 -0.080 0.000 0.882 185 S HN 0.237 nan 8.310 nan 0.000 0.445 186 L N 0.915 122.083 121.223 -0.093 0.000 2.131 186 L HA 0.049 4.389 4.340 -0.001 0.000 0.210 186 L C 2.090 178.965 176.870 0.007 0.000 1.092 186 L CA 1.578 56.369 54.840 -0.081 0.000 0.759 186 L CB -0.518 41.467 42.059 -0.123 0.000 0.903 186 L HN 0.244 nan 8.230 nan 0.000 0.435 187 M N -1.627 118.000 119.600 0.046 0.000 2.349 187 M HA -0.046 4.434 4.480 -0.001 0.000 0.266 187 M C 1.843 178.191 176.300 0.081 0.000 1.076 187 M CA 1.522 56.878 55.300 0.094 0.000 1.126 187 M CB -0.270 32.374 32.600 0.073 0.000 1.392 187 M HN 0.211 nan 8.290 nan 0.000 0.440 188 L N -1.060 120.189 121.223 0.043 0.000 2.217 188 L HA -0.011 4.329 4.340 -0.001 0.000 0.211 188 L C 2.079 178.947 176.870 -0.005 0.000 1.107 188 L CA 0.864 55.719 54.840 0.026 0.000 0.783 188 L CB -0.662 41.407 42.059 0.017 0.000 0.919 188 L HN 0.311 nan 8.230 nan 0.000 0.442 189 A N -1.116 121.693 122.820 -0.019 0.000 2.238 189 A HA 0.205 4.525 4.320 -0.001 0.000 0.210 189 A C 1.894 179.427 177.584 -0.085 0.000 1.179 189 A CA 0.459 52.468 52.037 -0.047 0.000 0.827 189 A CB 0.070 19.042 19.000 -0.048 0.000 0.856 189 A HN 0.354 nan 8.150 nan 0.000 0.488 190 L N -3.329 117.840 121.223 -0.089 0.000 2.586 190 L HA 0.263 4.603 4.340 -0.001 0.000 0.204 190 L C -0.199 176.347 176.870 -0.541 0.000 1.053 190 L CA 0.335 55.010 54.840 -0.274 0.000 0.856 190 L CB 0.472 42.462 42.059 -0.114 0.000 1.192 190 L HN 0.324 nan 8.230 nan 0.000 0.484 191 Y N -0.691 119.592 120.300 -0.027 0.000 2.584 191 Y HA 0.314 4.864 4.550 -0.000 0.000 0.358 191 Y C -2.014 173.874 175.900 -0.020 0.000 1.028 191 Y CA -1.964 56.120 58.100 -0.026 0.000 1.148 191 Y CB 0.229 38.668 38.460 -0.035 0.000 1.126 191 Y HN -0.084 nan 8.280 nan 0.000 0.658 192 P HA -0.166 nan 4.420 nan 0.000 0.216 192 P C 1.005 178.337 177.300 0.054 0.000 1.150 192 P CA 1.694 64.820 63.100 0.044 0.000 0.843 192 P CB 0.465 32.171 31.700 0.009 0.000 0.787 193 D N -0.826 119.608 120.400 0.057 0.000 2.263 193 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 193 D C 1.644 177.972 176.300 0.047 0.000 0.971 193 D CA 0.966 54.995 54.000 0.047 0.000 0.867 193 D CB -0.257 40.571 40.800 0.047 0.000 0.929 193 D HN 0.278 nan 8.370 nan 0.000 0.492 194 L N 0.379 121.640 121.223 0.064 0.000 2.591 194 L HA 0.115 4.454 4.340 -0.001 0.000 0.228 194 L C 0.663 177.541 176.870 0.013 0.000 1.133 194 L CA -0.086 54.768 54.840 0.024 0.000 0.880 194 L CB 0.674 42.733 42.059 -0.000 0.000 1.033 194 L HN -0.164 nan 8.230 nan 0.000 0.450 195 V N -0.669 119.270 119.914 0.042 0.000 2.656 195 V HA 0.481 4.601 4.120 -0.001 0.000 0.307 195 V C -1.800 174.341 176.094 0.080 0.000 1.051 195 V CA -0.446 61.889 62.300 0.059 0.000 0.893 195 V CB 2.452 34.324 31.823 0.081 0.000 0.999 195 V HN 0.113 nan 8.190 nan 0.000 0.426 196 D N 5.497 125.965 120.400 0.113 0.000 2.346 196 D HA 0.282 4.922 4.640 -0.001 0.000 0.255 196 D C 0.905 177.278 176.300 0.122 0.000 1.276 196 D CA -0.507 53.552 54.000 0.098 0.000 0.941 196 D CB 1.095 41.943 40.800 0.080 0.000 1.199 196 D HN 0.371 nan 8.370 nan 0.000 0.537 197 L N 2.253 123.528 121.223 0.086 0.000 2.270 197 L HA -0.134 4.205 4.340 -0.001 0.000 0.217 197 L C 1.576 178.455 176.870 0.015 0.000 1.107 197 L CA 1.511 56.371 54.840 0.034 0.000 0.772 197 L CB -0.498 41.566 42.059 0.009 0.000 0.902 197 L HN 0.613 nan 8.230 nan 0.000 0.439 198 E N -0.574 119.649 120.200 0.038 0.000 2.347 198 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 198 E C 1.894 178.524 176.600 0.050 0.000 1.008 198 E CA 0.416 56.836 56.400 0.033 0.000 0.852 198 E CB 0.097 29.817 29.700 0.033 0.000 0.783 198 E HN 0.507 nan 8.360 nan 0.000 0.505 199 R N 0.360 120.911 120.500 0.086 0.000 2.300 199 R HA 0.093 4.433 4.340 -0.001 0.000 0.199 199 R C 0.279 176.648 176.300 0.116 0.000 0.920 199 R CA -0.133 56.045 56.100 0.130 0.000 1.046 199 R CB 0.469 30.878 30.300 0.181 0.000 0.984 199 R HN -0.081 nan 8.270 nan 0.000 0.493 200 V N 2.700 122.623 119.914 0.014 0.000 2.486 200 V HA -0.075 4.045 4.120 -0.001 0.000 0.290 200 V C 0.426 176.483 176.094 -0.062 0.000 0.991 200 V CA 0.593 62.811 62.300 -0.137 0.000 1.142 200 V CB 0.581 32.237 31.823 -0.279 0.000 0.926 200 V HN -0.009 nan 8.190 nan 0.000 0.472 201 V N 5.976 125.863 119.914 -0.046 0.000 2.313 201 V HA 0.111 4.231 4.120 -0.001 0.000 0.252 201 V C 0.708 176.828 176.094 0.044 0.000 1.112 201 V CA -0.304 61.986 62.300 -0.017 0.000 0.984 201 V CB 0.602 32.362 31.823 -0.105 0.000 1.157 201 V HN 0.885 nan 8.190 nan 0.000 0.493 202 D N 5.092 125.486 120.400 -0.011 0.000 2.449 202 D HA 0.083 4.723 4.640 -0.001 0.000 0.236 202 D C -0.127 176.186 176.300 0.021 0.000 1.149 202 D CA 0.529 54.491 54.000 -0.063 0.000 0.878 202 D CB 0.514 41.272 40.800 -0.071 0.000 1.198 202 D HN 0.822 nan 8.370 nan 0.000 0.446 203 H N -0.667 118.375 119.070 -0.047 0.000 2.987 203 H HA 0.387 4.943 4.556 -0.001 0.000 0.316 203 H C -3.034 172.268 175.328 -0.042 0.000 1.380 203 H CA -1.564 54.458 56.048 -0.043 0.000 1.160 203 H CB 0.164 29.900 29.762 -0.044 0.000 1.865 203 H HN 0.112 nan 8.280 nan 0.000 0.521 204 P HA 0.228 nan 4.420 nan 0.000 0.272 204 P C -2.557 174.742 177.300 -0.003 0.000 1.223 204 P CA -1.107 61.973 63.100 -0.032 0.000 0.784 204 P CB -0.133 31.560 31.700 -0.011 0.000 0.923 205 P HA 0.023 nan 4.420 nan 0.000 0.265 205 P C -0.474 176.796 177.300 -0.049 0.000 1.187 205 P CA 0.419 63.489 63.100 -0.049 0.000 0.766 205 P CB 0.178 31.829 31.700 -0.081 0.000 0.820 206 A N 3.119 125.914 122.820 -0.042 0.000 2.462 206 A HA 0.390 4.710 4.320 -0.001 0.000 0.243 206 A C 0.339 177.682 177.584 -0.401 0.000 1.076 206 A CA 0.711 52.600 52.037 -0.246 0.000 0.773 206 A CB -0.260 18.631 19.000 -0.182 0.000 1.010 206 A HN 0.485 nan 8.150 nan 0.000 0.493 207 T N 1.719 115.883 114.554 -0.650 0.000 2.876 207 T HA 0.697 5.046 4.350 -0.001 0.000 0.289 207 T C -1.084 173.146 174.700 -0.783 0.000 1.014 207 T CA 0.041 61.838 62.100 -0.504 0.000 0.986 207 T CB 0.533 69.241 68.868 -0.266 0.000 1.021 207 T HN 0.420 nan 8.240 nan 0.000 0.458 208 F N 1.297 121.176 119.950 -0.118 0.000 2.626 208 F HA 0.581 5.107 4.527 -0.000 0.000 0.311 208 F C -2.140 173.530 175.800 -0.215 0.000 1.088 208 F CA -2.198 55.700 58.000 -0.170 0.000 0.949 208 F CB 0.612 39.505 39.000 -0.178 0.000 1.322 208 F HN 0.345 nan 8.300 nan 0.000 0.461 209 P HA 0.218 nan 4.420 nan 0.000 0.273 209 P C -2.390 174.723 177.300 -0.310 0.000 1.250 209 P CA -1.125 61.781 63.100 -0.325 0.000 0.793 209 P CB -0.023 31.210 31.700 -0.778 0.000 1.011 210 P HA 0.062 nan 4.420 nan 0.000 0.269 210 P C -1.004 176.349 177.300 0.088 0.000 1.461 210 P CA 0.480 63.576 63.100 -0.007 0.000 0.809 210 P CB -0.736 31.009 31.700 0.075 0.000 1.503 211 Y N -4.042 116.272 120.300 0.024 0.000 2.725 211 Y HA 0.691 5.241 4.550 -0.000 0.000 0.333 211 Y C -1.216 174.677 175.900 -0.012 0.000 1.242 211 Y CA -1.639 56.471 58.100 0.017 0.000 1.059 211 Y CB 0.574 39.048 38.460 0.023 0.000 1.306 211 Y HN -0.345 nan 8.280 nan 0.000 0.454 212 D N 0.314 120.882 120.400 0.280 0.000 2.350 212 D HA 0.683 5.323 4.640 -0.001 0.000 0.238 212 D C -1.373 174.993 176.300 0.110 0.000 0.989 212 D CA -0.396 53.646 54.000 0.070 0.000 0.921 212 D CB 2.982 43.807 40.800 0.041 0.000 1.297 212 D HN 0.462 nan 8.370 nan 0.000 0.490 213 V N 1.782 121.583 119.914 -0.187 0.000 2.709 213 V HA 0.541 4.661 4.120 -0.001 0.000 0.308 213 V C -1.043 174.779 176.094 -0.453 0.000 1.062 213 V CA -0.634 61.589 62.300 -0.129 0.000 0.901 213 V CB 1.787 33.602 31.823 -0.013 0.000 1.003 213 V HN 0.405 nan 8.190 nan 0.000 0.425 214 F N 2.533 122.507 119.950 0.040 0.000 2.591 214 F HA 0.660 5.187 4.527 -0.000 0.000 0.309 214 F C -1.930 173.878 175.800 0.014 0.000 1.098 214 F CA -1.826 56.189 58.000 0.025 0.000 0.937 214 F CB 1.464 40.486 39.000 0.035 0.000 1.250 214 F HN 0.364 nan 8.300 nan 0.000 0.447 215 P HA 0.084 nan 4.420 nan 0.000 0.267 215 P C -0.644 176.654 177.300 -0.004 0.000 1.201 215 P CA -0.370 62.817 63.100 0.146 0.000 0.775 215 P CB 0.578 32.317 31.700 0.065 0.000 0.854 216 V N 2.087 121.967 119.914 -0.057 0.000 2.617 216 V HA -0.050 4.070 4.120 -0.001 0.000 0.304 216 V C 0.100 176.044 176.094 -0.250 0.000 1.040 216 V CA 0.244 62.408 62.300 -0.227 0.000 1.149 216 V CB 0.209 31.942 31.823 -0.150 0.000 0.914 216 V HN 0.566 nan 8.190 nan 0.000 0.487 217 D N 8.007 128.265 120.400 -0.236 0.000 2.396 217 D HA 0.397 5.037 4.640 -0.001 0.000 0.225 217 D C -1.653 174.493 176.300 -0.257 0.000 1.121 217 D CA -2.265 51.615 54.000 -0.199 0.000 0.853 217 D CB 1.871 42.609 40.800 -0.103 0.000 1.043 217 D HN 0.336 nan 8.370 nan 0.000 0.500 218 P HA -0.125 nan 4.420 nan 0.000 0.217 218 P C 0.952 178.191 177.300 -0.102 0.000 1.148 218 P CA 1.178 64.050 63.100 -0.381 0.000 0.828 218 P CB 0.208 31.722 31.700 -0.310 0.000 0.783 219 A N -0.234 122.538 122.820 -0.080 0.000 2.178 219 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 219 A C 1.960 179.541 177.584 -0.004 0.000 1.157 219 A CA 1.049 53.068 52.037 -0.030 0.000 0.689 219 A CB -0.840 18.140 19.000 -0.033 0.000 0.787 219 A HN 0.179 nan 8.150 nan 0.000 0.465 220 R N -0.743 119.766 120.500 0.015 0.000 2.310 220 R HA 0.081 4.421 4.340 -0.001 0.000 0.202 220 R C -0.365 176.036 176.300 0.170 0.000 0.933 220 R CA 0.392 56.537 56.100 0.076 0.000 1.054 220 R CB 0.040 30.406 30.300 0.109 0.000 0.985 220 R HN 0.271 nan 8.270 nan 0.000 0.489 221 T N 2.357 117.013 114.554 0.170 0.000 2.823 221 T HA 0.306 4.656 4.350 -0.001 0.000 0.279 221 T C -2.550 172.232 174.700 0.136 0.000 0.998 221 T CA -1.689 60.560 62.100 0.248 0.000 0.994 221 T CB 2.228 71.353 68.868 0.427 0.000 0.960 221 T HN -0.185 nan 8.240 nan 0.000 0.448 222 P HA 0.104 nan 4.420 nan 0.000 0.262 222 P C 0.565 177.863 177.300 -0.004 0.000 1.182 222 P CA -0.011 63.003 63.100 -0.142 0.000 0.761 222 P CB 0.389 31.781 31.700 -0.514 0.000 0.795 223 A N 6.668 129.485 122.820 -0.003 0.000 1.940 223 A HA -0.187 4.132 4.320 -0.001 0.000 0.221 223 A C -0.318 177.364 177.584 0.164 0.000 1.190 223 A CA 1.948 54.046 52.037 0.102 0.000 0.647 223 A CB -2.453 16.584 19.000 0.062 0.000 0.821 223 A HN 0.513 nan 8.150 nan 0.000 0.457 224 P HA 0.050 nan 4.420 nan 0.000 0.222 224 P C 1.128 178.425 177.300 -0.004 0.000 1.147 224 P CA 1.813 64.808 63.100 -0.176 0.000 0.790 224 P CB -0.081 31.417 31.700 -0.336 0.000 0.780 225 G N -2.286 106.510 108.800 -0.007 0.000 2.238 225 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 225 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 225 G C 0.467 175.304 174.900 -0.104 0.000 0.996 225 G CA 0.215 45.124 45.100 -0.318 0.000 0.632 225 G HN 0.518 nan 8.290 nan 0.000 0.503 226 T N -0.375 114.176 114.554 -0.005 0.000 2.882 226 T HA 0.685 5.035 4.350 -0.001 0.000 0.287 226 T C 1.385 176.209 174.700 0.206 0.000 1.014 226 T CA -0.089 62.083 62.100 0.121 0.000 1.049 226 T CB 1.780 70.780 68.868 0.220 0.000 1.001 226 T HN 0.278 nan 8.240 nan 0.000 0.525 227 L N 0.724 122.099 121.223 0.254 0.000 2.616 227 L HA 0.275 4.615 4.340 -0.001 0.000 0.229 227 L C 0.778 177.792 176.870 0.241 0.000 1.110 227 L CA -0.201 54.788 54.840 0.249 0.000 0.884 227 L CB 0.067 42.244 42.059 0.196 0.000 1.115 227 L HN 0.973 nan 8.230 nan 0.000 0.481 228 S N -2.523 113.301 115.700 0.206 0.000 2.552 228 S HA 0.292 4.762 4.470 -0.001 0.000 0.272 228 S C -0.664 173.851 174.600 -0.143 0.000 1.150 228 S CA -0.697 57.495 58.200 -0.013 0.000 0.849 228 S CB 1.807 65.019 63.200 0.021 0.000 1.113 228 S HN -0.063 nan 8.310 nan 0.000 0.458 229 S N 0.479 115.973 115.700 -0.344 0.000 2.564 229 S HA 0.571 5.041 4.470 -0.001 0.000 0.278 229 S C 0.705 175.228 174.600 -0.129 0.000 1.333 229 S CA 0.000 58.022 58.200 -0.297 0.000 1.048 229 S CB 0.494 63.506 63.200 -0.313 0.000 0.900 229 S HN 1.628 nan 8.310 nan 0.000 0.505 230 A N 4.191 126.917 122.820 -0.156 0.000 2.630 230 A HA 0.284 4.603 4.320 -0.001 0.000 0.290 230 A C 1.416 178.911 177.584 -0.148 0.000 1.267 230 A CA -0.193 51.775 52.037 -0.115 0.000 0.950 230 A CB -0.266 18.686 19.000 -0.081 0.000 1.144 230 A HN 0.958 nan 8.150 nan 0.000 0.527 231 K N -0.325 119.993 120.400 -0.137 0.000 2.155 231 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 231 K C 1.294 177.851 176.600 -0.072 0.000 1.052 231 K CA 1.963 58.186 56.287 -0.106 0.000 0.948 231 K CB -0.697 31.748 32.500 -0.091 0.000 0.728 231 K HN 0.277 nan 8.250 nan 0.000 0.448 232 T N -1.446 113.070 114.554 -0.063 0.000 3.194 232 T HA 0.316 4.665 4.350 -0.001 0.000 0.251 232 T C 0.632 175.296 174.700 -0.060 0.000 1.132 232 T CA -0.208 61.859 62.100 -0.055 0.000 1.028 232 T CB -0.098 68.740 68.868 -0.051 0.000 0.976 232 T HN 0.326 nan 8.240 nan 0.000 0.535 233 A N 1.914 124.703 122.820 -0.052 0.000 2.409 233 A HA 0.594 4.914 4.320 -0.001 0.000 0.267 233 A C 0.616 178.179 177.584 -0.035 0.000 1.127 233 A CA -0.483 51.530 52.037 -0.040 0.000 0.795 233 A CB 0.114 19.112 19.000 -0.004 0.000 1.061 233 A HN 0.737 nan 8.150 nan 0.000 0.502 234 S N 1.959 117.632 115.700 -0.044 0.000 2.570 234 S HA 0.503 4.973 4.470 -0.001 0.000 0.286 234 S C 0.794 175.373 174.600 -0.036 0.000 1.099 234 S CA -0.644 57.535 58.200 -0.035 0.000 0.913 234 S CB 1.545 64.722 63.200 -0.038 0.000 1.085 234 S HN 0.821 nan 8.310 nan 0.000 0.480 235 R N 0.671 121.155 120.500 -0.026 0.000 2.105 235 R HA -0.140 4.200 4.340 -0.001 0.000 0.239 235 R C 1.160 177.438 176.300 -0.035 0.000 1.135 235 R CA 2.106 58.189 56.100 -0.028 0.000 0.967 235 R CB -0.459 29.827 30.300 -0.023 0.000 0.861 235 R HN 0.797 nan 8.270 nan 0.000 0.442 236 E N 0.636 120.817 120.200 -0.033 0.000 2.085 236 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 236 E C 1.892 178.469 176.600 -0.038 0.000 0.994 236 E CA 1.546 57.927 56.400 -0.031 0.000 0.801 236 E CB -0.010 29.674 29.700 -0.026 0.000 0.743 236 E HN 0.363 nan 8.360 nan 0.000 0.453 237 K N -0.226 120.143 120.400 -0.052 0.000 2.026 237 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 237 K C 2.252 178.804 176.600 -0.080 0.000 1.048 237 K CA 1.219 57.464 56.287 -0.069 0.000 0.929 237 K CB -0.506 31.934 32.500 -0.100 0.000 0.713 237 K HN 0.247 nan 8.250 nan 0.000 0.439 238 G N 1.940 110.690 108.800 -0.085 0.000 2.476 238 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 238 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 238 G C 1.288 176.146 174.900 -0.070 0.000 1.164 238 G CA 0.855 45.896 45.100 -0.098 0.000 0.768 238 G HN 0.233 nan 8.290 nan 0.000 0.560 239 E N 0.104 120.275 120.200 -0.048 0.000 2.118 239 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 239 E C 2.487 179.077 176.600 -0.017 0.000 0.992 239 E CA 0.783 57.164 56.400 -0.033 0.000 0.804 239 E CB -0.416 29.268 29.700 -0.028 0.000 0.741 239 E HN 0.425 nan 8.360 nan 0.000 0.458 240 L N 1.001 122.215 121.223 -0.014 0.000 2.056 240 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 240 L C 2.192 179.082 176.870 0.034 0.000 1.078 240 L CA 1.286 56.133 54.840 0.011 0.000 0.749 240 L CB -0.424 41.643 42.059 0.012 0.000 0.901 240 L HN 0.014 nan 8.230 nan 0.000 0.433 241 I N -1.119 119.457 120.570 0.011 0.000 2.142 241 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 241 I C 2.395 178.554 176.117 0.069 0.000 1.078 241 I CA 1.200 62.528 61.300 0.047 0.000 1.343 241 I CB -0.465 37.451 38.000 -0.141 0.000 1.046 241 I HN 0.315 nan 8.210 nan 0.000 0.405 242 L N 0.787 122.015 121.223 0.008 0.000 2.013 242 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 242 L C 2.476 179.359 176.870 0.022 0.000 1.073 242 L CA 2.010 56.853 54.840 0.005 0.000 0.753 242 L CB -0.770 41.274 42.059 -0.025 0.000 0.890 242 L HN 0.187 nan 8.230 nan 0.000 0.432 243 E N -0.679 119.536 120.200 0.025 0.000 2.047 243 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 243 E C 2.293 178.927 176.600 0.057 0.000 0.987 243 E CA 1.473 57.891 56.400 0.029 0.000 0.799 243 E CB -0.411 29.303 29.700 0.024 0.000 0.752 243 E HN 0.393 nan 8.360 nan 0.000 0.449 244 V N 0.628 120.596 119.914 0.089 0.000 2.324 244 V HA -0.345 3.774 4.120 -0.001 0.000 0.250 244 V C 2.610 178.799 176.094 0.157 0.000 1.060 244 V CA 1.829 64.208 62.300 0.132 0.000 1.042 244 V CB -0.645 31.280 31.823 0.170 0.000 0.650 244 V HN 0.311 nan 8.190 nan 0.000 0.450 245 C N -0.883 118.511 119.300 0.156 0.000 2.462 245 C HA -0.080 4.380 4.460 -0.001 0.000 0.278 245 C C 2.747 177.722 174.990 -0.024 0.000 1.253 245 C CA 0.814 59.908 59.018 0.127 0.000 1.713 245 C CB -0.762 27.088 27.740 0.183 0.000 2.049 245 C HN 0.432 nan 8.230 nan 0.000 0.477 246 V N 0.775 120.678 119.914 -0.018 0.000 2.282 246 V HA -0.270 3.850 4.120 -0.001 0.000 0.249 246 V C 2.548 178.615 176.094 -0.044 0.000 1.057 246 V CA 2.363 64.631 62.300 -0.054 0.000 1.032 246 V CB -0.825 30.977 31.823 -0.034 0.000 0.645 246 V HN 0.524 nan 8.190 nan 0.000 0.447 247 Q N 0.644 120.446 119.800 0.002 0.000 2.046 247 Q HA -0.064 4.276 4.340 -0.001 0.000 0.200 247 Q C 2.206 178.232 176.000 0.045 0.000 0.975 247 Q CA 2.146 57.962 55.803 0.023 0.000 0.836 247 Q CB -1.015 27.748 28.738 0.043 0.000 0.896 247 Q HN 0.558 nan 8.270 nan 0.000 0.428 248 G N 0.270 109.127 108.800 0.096 0.000 2.402 248 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 248 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 248 G C 1.475 176.455 174.900 0.132 0.000 1.162 248 G CA 0.865 46.107 45.100 0.238 0.000 0.777 248 G HN 0.403 nan 8.290 nan 0.000 0.539 249 I N 1.352 121.742 120.570 -0.300 0.000 2.202 249 I HA -0.155 4.015 4.170 -0.001 0.000 0.242 249 I C 3.314 179.344 176.117 -0.146 0.000 1.091 249 I CA 0.924 61.909 61.300 -0.526 0.000 1.368 249 I CB -0.252 37.360 38.000 -0.647 0.000 1.058 249 I HN 0.239 nan 8.210 nan 0.000 0.410 250 A N 0.632 123.401 122.820 -0.086 0.000 1.908 250 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 250 A C 1.975 179.568 177.584 0.014 0.000 1.181 250 A CA 2.217 54.237 52.037 -0.027 0.000 0.627 250 A CB -0.637 18.351 19.000 -0.021 0.000 0.818 250 A HN 0.378 nan 8.150 nan 0.000 0.445 251 D N -0.087 120.335 120.400 0.037 0.000 2.117 251 D HA -0.027 4.612 4.640 -0.001 0.000 0.198 251 D C 2.275 178.615 176.300 0.066 0.000 0.982 251 D CA 1.414 55.447 54.000 0.055 0.000 0.828 251 D CB -0.449 40.394 40.800 0.072 0.000 0.967 251 D HN 0.433 nan 8.370 nan 0.000 0.464 252 A N 1.155 124.040 122.820 0.108 0.000 1.877 252 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 252 A C 2.387 179.992 177.584 0.035 0.000 1.186 252 A CA 0.992 53.097 52.037 0.114 0.000 0.620 252 A CB -0.782 18.383 19.000 0.275 0.000 0.822 252 A HN 0.191 nan 8.150 nan 0.000 0.443 253 I N -0.276 120.322 120.570 0.047 0.000 2.286 253 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 253 I C 2.637 178.806 176.117 0.088 0.000 1.115 253 I CA 1.157 62.510 61.300 0.087 0.000 1.392 253 I CB -0.689 37.397 38.000 0.142 0.000 1.065 253 I HN 0.408 nan 8.210 nan 0.000 0.418 254 G N -0.116 108.720 108.800 0.061 0.000 2.443 254 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 254 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 254 G C 1.630 176.545 174.900 0.025 0.000 1.131 254 G CA 0.248 45.379 45.100 0.053 0.000 0.775 254 G HN 0.294 nan 8.290 nan 0.000 0.547 255 Q N 0.086 119.885 119.800 -0.001 0.000 2.020 255 Q HA -0.033 4.307 4.340 -0.001 0.000 0.198 255 Q C 2.500 178.451 176.000 -0.081 0.000 0.974 255 Q CA 0.927 56.714 55.803 -0.027 0.000 0.829 255 Q CB -0.170 28.554 28.738 -0.023 0.000 0.894 255 Q HN 0.383 nan 8.270 nan 0.000 0.433 256 E N -0.373 119.719 120.200 -0.181 0.000 2.158 256 E HA -0.005 4.345 4.350 -0.001 0.000 0.191 256 E C 0.290 176.611 176.600 -0.465 0.000 0.982 256 E CA 0.523 56.682 56.400 -0.402 0.000 0.823 256 E CB 0.104 29.404 29.700 -0.666 0.000 0.766 256 E HN 0.265 nan 8.360 nan 0.000 0.468 257 F N 1.238 121.184 119.950 -0.007 0.000 2.532 257 F HA 0.298 4.825 4.527 -0.001 0.000 0.313 257 F C -2.175 173.613 175.800 -0.019 0.000 1.301 257 F CA -2.409 55.579 58.000 -0.020 0.000 1.154 257 F CB 1.061 40.042 39.000 -0.030 0.000 1.335 257 F HN -0.268 nan 8.300 nan 0.000 0.542 258 P HA 0.079 nan 4.420 nan 0.000 0.267 258 P C -2.388 174.950 177.300 0.063 0.000 1.209 258 P CA -0.835 62.306 63.100 0.068 0.000 0.763 258 P CB 0.123 31.845 31.700 0.037 0.000 0.816 259 P HA 0.014 nan 4.420 nan 0.000 0.262 259 P C -1.220 176.090 177.300 0.016 0.000 1.182 259 P CA 0.487 63.600 63.100 0.023 0.000 0.761 259 P CB 0.607 32.314 31.700 0.013 0.000 0.795 260 T N 0.000 114.558 114.554 0.007 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 260 T CA 0.000 62.102 62.100 0.004 0.000 1.349 260 T CB 0.000 68.869 68.868 0.001 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658