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 1woa_1_D DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.219 176.300 -0.135 0.000 0.893 3 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 3 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 4 K N 2.912 123.292 120.400 -0.034 0.000 2.339 4 K HA 0.195 4.515 4.320 -0.000 0.000 0.286 4 K C -0.609 176.045 176.600 0.091 0.000 1.050 4 K CA -0.246 56.038 56.287 -0.006 0.000 0.956 4 K CB 0.447 32.995 32.500 0.079 0.000 0.990 4 K HN 0.330 nan 8.250 nan 0.000 0.475 5 Y N 2.859 123.196 120.300 0.061 0.000 2.550 5 Y HA 0.059 4.609 4.550 -0.000 0.000 0.343 5 Y C -0.051 175.921 175.900 0.120 0.000 1.245 5 Y CA 0.092 58.219 58.100 0.044 0.000 1.462 5 Y CB 0.285 38.723 38.460 -0.036 0.000 1.340 5 Y HN 0.429 nan 8.280 nan 0.000 0.604 6 F N 1.508 121.526 119.950 0.113 0.000 2.518 6 F HA 0.614 5.141 4.527 -0.000 0.000 0.323 6 F C -1.366 174.420 175.800 -0.024 0.000 1.129 6 F CA -0.972 57.051 58.000 0.038 0.000 0.920 6 F CB 1.166 40.201 39.000 0.058 0.000 1.160 6 F HN 0.070 nan 8.300 nan 0.000 0.440 7 V N 5.640 125.403 119.914 -0.251 0.000 2.380 7 V HA 0.738 4.858 4.120 -0.000 0.000 0.286 7 V C -0.393 175.652 176.094 -0.083 0.000 1.015 7 V CA -0.669 61.602 62.300 -0.048 0.000 0.834 7 V CB 1.162 32.943 31.823 -0.070 0.000 1.009 7 V HN 0.924 nan 8.190 nan 0.000 0.428 8 A N 3.859 126.764 122.820 0.141 0.000 2.324 8 A HA 0.946 5.266 4.320 -0.000 0.000 0.330 8 A C 0.086 177.826 177.584 0.260 0.000 1.165 8 A CA -0.358 51.788 52.037 0.182 0.000 0.813 8 A CB 1.488 20.718 19.000 0.384 0.000 1.197 8 A HN 1.307 nan 8.150 nan 0.000 0.484 9 A N 2.391 125.293 122.820 0.136 0.000 2.277 9 A HA 0.553 4.873 4.320 -0.000 0.000 0.318 9 A C -0.287 177.291 177.584 -0.010 0.000 1.339 9 A CA -0.610 51.372 52.037 -0.092 0.000 0.875 9 A CB -0.018 18.718 19.000 -0.440 0.000 1.158 9 A HN 0.727 nan 8.150 nan 0.000 0.514 10 N N 3.026 121.772 118.700 0.077 0.000 2.558 10 N HA 0.126 4.866 4.740 -0.000 0.000 0.233 10 N C 0.098 175.720 175.510 0.186 0.000 1.038 10 N CA -0.701 52.406 53.050 0.095 0.000 0.934 10 N CB 0.122 38.628 38.487 0.032 0.000 1.175 10 N HN 0.671 nan 8.380 nan 0.000 0.512 11 W N 3.476 124.805 121.300 0.047 0.000 2.611 11 W HA 0.062 4.722 4.660 -0.000 0.000 0.251 11 W C 1.097 177.616 176.519 0.002 0.000 1.265 11 W CA -0.190 57.162 57.345 0.012 0.000 1.295 11 W CB -0.595 28.881 29.460 0.027 0.000 1.129 11 W HN 0.525 nan 8.180 nan 0.000 0.630 12 K N -1.263 119.248 120.400 0.186 0.000 1.987 12 K HA -0.355 3.965 4.320 -0.000 0.000 0.206 12 K C 0.246 176.897 176.600 0.086 0.000 1.587 12 K CA 1.356 57.680 56.287 0.062 0.000 0.589 12 K CB -1.692 30.820 32.500 0.020 0.000 0.682 12 K HN 0.025 nan 8.250 nan 0.000 0.876 13 C N 3.602 122.924 119.300 0.035 0.000 2.225 13 C HA 0.338 4.798 4.460 -0.000 0.000 0.437 13 C C -0.737 174.269 174.990 0.027 0.000 1.039 13 C CA -0.322 58.710 59.018 0.023 0.000 1.406 13 C CB -2.145 25.586 27.740 -0.015 0.000 1.548 13 C HN 0.373 nan 8.230 nan 0.000 0.515 14 N N 1.465 120.203 118.700 0.064 0.000 2.610 14 N HA 0.703 5.443 4.740 -0.000 0.000 0.264 14 N C -0.550 174.985 175.510 0.041 0.000 1.348 14 N CA 0.285 53.347 53.050 0.019 0.000 0.819 14 N CB 2.082 40.548 38.487 -0.034 0.000 1.521 14 N HN 0.798 nan 8.380 nan 0.000 0.497 15 G N -0.090 108.694 108.800 -0.026 0.000 2.525 15 G HA2 0.158 4.118 3.960 -0.000 0.000 0.685 15 G HA3 0.158 4.118 3.960 -0.000 0.000 0.685 15 G C -0.932 173.989 174.900 0.034 0.000 1.285 15 G CA -0.426 44.633 45.100 -0.068 0.000 0.849 15 G HN 0.822 nan 8.290 nan 0.000 0.653 16 T N -0.956 113.524 114.554 -0.125 0.000 2.896 16 T HA 0.664 5.014 4.350 -0.000 0.000 0.297 16 T C 1.547 176.112 174.700 -0.224 0.000 1.108 16 T CA -0.237 61.804 62.100 -0.098 0.000 1.004 16 T CB 1.707 70.527 68.868 -0.079 0.000 1.159 16 T HN 0.896 nan 8.240 nan 0.000 0.499 17 L N 0.398 121.495 121.223 -0.210 0.000 2.089 17 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 17 L C 2.873 179.687 176.870 -0.093 0.000 1.079 17 L CA 1.817 56.504 54.840 -0.255 0.000 0.758 17 L CB -0.398 41.479 42.059 -0.303 0.000 0.891 17 L HN 0.860 nan 8.230 nan 0.000 0.433 18 E N -0.325 119.815 120.200 -0.100 0.000 2.046 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 18 E C 2.314 178.844 176.600 -0.118 0.000 0.982 18 E CA 1.330 57.682 56.400 -0.079 0.000 0.800 18 E CB 0.104 29.760 29.700 -0.073 0.000 0.756 18 E HN 0.515 nan 8.360 nan 0.000 0.449 19 S N 0.677 116.281 115.700 -0.160 0.000 2.399 19 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 19 S C 2.032 176.454 174.600 -0.296 0.000 1.022 19 S CA 0.903 58.973 58.200 -0.215 0.000 0.983 19 S CB -0.548 62.510 63.200 -0.236 0.000 0.803 19 S HN 0.252 nan 8.310 nan 0.000 0.480 20 I N 1.689 122.078 120.570 -0.303 0.000 2.315 20 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 20 I C 2.806 178.783 176.117 -0.233 0.000 1.117 20 I CA 1.452 62.550 61.300 -0.337 0.000 1.404 20 I CB -0.352 37.513 38.000 -0.225 0.000 1.071 20 I HN 0.358 nan 8.210 nan 0.000 0.419 21 K N 0.703 121.016 120.400 -0.144 0.000 2.057 21 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 21 K C 2.377 178.887 176.600 -0.150 0.000 1.049 21 K CA 1.822 58.030 56.287 -0.131 0.000 0.931 21 K CB -0.074 32.392 32.500 -0.057 0.000 0.714 21 K HN 0.121 nan 8.250 nan 0.000 0.440 22 S N 0.422 116.029 115.700 -0.155 0.000 2.355 22 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 22 S C 1.906 176.388 174.600 -0.198 0.000 1.031 22 S CA 0.943 59.056 58.200 -0.145 0.000 0.993 22 S CB -0.294 62.828 63.200 -0.131 0.000 0.859 22 S HN 0.331 nan 8.310 nan 0.000 0.453 23 L N 2.055 123.092 121.223 -0.311 0.000 2.017 23 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 23 L C 2.792 179.286 176.870 -0.627 0.000 1.073 23 L CA 2.731 57.277 54.840 -0.489 0.000 0.745 23 L CB -1.610 40.043 42.059 -0.678 0.000 0.894 23 L HN 0.636 nan 8.230 nan 0.000 0.432 24 T N -3.456 110.818 114.554 -0.466 0.000 2.833 24 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 24 T C 1.937 176.537 174.700 -0.166 0.000 1.054 24 T CA 1.263 63.150 62.100 -0.355 0.000 1.135 24 T CB -0.726 68.003 68.868 -0.232 0.000 0.869 24 T HN 0.369 nan 8.240 nan 0.000 0.466 25 N N 1.295 119.918 118.700 -0.128 0.000 2.166 25 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 25 N C 1.973 177.505 175.510 0.037 0.000 1.019 25 N CA 1.556 54.583 53.050 -0.039 0.000 0.856 25 N CB -0.301 38.157 38.487 -0.047 0.000 0.993 25 N HN 0.495 nan 8.380 nan 0.000 0.426 26 S N 0.455 116.182 115.700 0.044 0.000 2.338 26 S HA -0.031 4.439 4.470 -0.000 0.000 0.218 26 S C 1.806 176.622 174.600 0.361 0.000 1.032 26 S CA 0.673 58.981 58.200 0.180 0.000 0.999 26 S CB -0.459 62.865 63.200 0.207 0.000 0.905 26 S HN 0.253 nan 8.310 nan 0.000 0.439 27 F N 2.836 122.828 119.950 0.071 0.000 2.091 27 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 27 F C 2.306 178.258 175.800 0.253 0.000 1.103 27 F CA 0.480 58.547 58.000 0.112 0.000 1.228 27 F CB -1.512 37.363 39.000 -0.208 0.000 0.984 27 F HN 0.180 nan 8.300 nan 0.000 0.477 28 N N 0.531 119.417 118.700 0.311 0.000 2.149 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 28 N C 1.592 177.298 175.510 0.327 0.000 1.019 28 N CA 1.002 54.261 53.050 0.348 0.000 0.857 28 N CB -0.633 37.953 38.487 0.164 0.000 0.997 28 N HN 0.345 nan 8.380 nan 0.000 0.426 29 N N 0.902 119.753 118.700 0.251 0.000 2.149 29 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 29 N C 0.628 176.261 175.510 0.205 0.000 1.019 29 N CA 0.138 53.301 53.050 0.189 0.000 0.857 29 N CB -0.357 38.218 38.487 0.147 0.000 0.997 29 N HN 0.208 nan 8.380 nan 0.000 0.426 30 L N 2.309 123.695 121.223 0.272 0.000 2.559 30 L HA -0.021 4.319 4.340 -0.000 0.000 0.274 30 L C -0.218 176.824 176.870 0.288 0.000 1.205 30 L CA 0.237 55.225 54.840 0.247 0.000 0.907 30 L CB 0.169 42.366 42.059 0.231 0.000 1.153 30 L HN -0.046 nan 8.230 nan 0.000 0.490 31 D N 5.061 125.578 120.400 0.194 0.000 2.359 31 D HA 0.447 5.087 4.640 -0.000 0.000 0.230 31 D C -1.057 175.352 176.300 0.182 0.000 1.118 31 D CA 0.004 54.079 54.000 0.125 0.000 0.844 31 D CB 0.227 41.065 40.800 0.063 0.000 1.059 31 D HN 0.307 nan 8.370 nan 0.000 0.493 32 F N 1.040 120.943 119.950 -0.079 0.000 2.645 32 F HA 0.449 4.976 4.527 -0.000 0.000 0.310 32 F C -1.090 174.650 175.800 -0.100 0.000 1.102 32 F CA -1.318 56.625 58.000 -0.095 0.000 0.952 32 F CB 1.073 39.991 39.000 -0.136 0.000 1.326 32 F HN -0.027 nan 8.300 nan 0.000 0.456 33 D N 3.856 124.247 120.400 -0.014 0.000 2.339 33 D HA 0.306 4.946 4.640 -0.000 0.000 0.241 33 D C -1.665 174.610 176.300 -0.042 0.000 1.183 33 D CA -2.397 51.543 54.000 -0.100 0.000 0.859 33 D CB 1.827 42.617 40.800 -0.017 0.000 1.067 33 D HN 0.386 nan 8.370 nan 0.000 0.484 34 P HA -0.107 nan 4.420 nan 0.000 0.226 34 P C 0.987 178.300 177.300 0.022 0.000 1.153 34 P CA 0.543 63.609 63.100 -0.057 0.000 0.777 34 P CB 0.240 31.836 31.700 -0.174 0.000 0.794 35 S N -0.714 114.985 115.700 -0.001 0.000 2.527 35 S HA 0.066 4.536 4.470 -0.000 0.000 0.222 35 S C 1.682 176.304 174.600 0.037 0.000 0.985 35 S CA 0.370 58.581 58.200 0.019 0.000 0.921 35 S CB -0.506 62.694 63.200 0.001 0.000 0.772 35 S HN 0.195 nan 8.310 nan 0.000 0.529 36 K N -0.335 120.094 120.400 0.049 0.000 2.367 36 K HA 0.412 4.732 4.320 -0.000 0.000 0.195 36 K C -0.558 176.091 176.600 0.080 0.000 1.060 36 K CA -0.043 56.275 56.287 0.052 0.000 1.022 36 K CB 0.442 32.970 32.500 0.046 0.000 0.894 36 K HN 0.302 nan 8.250 nan 0.000 0.540 37 L N 1.060 122.355 121.223 0.120 0.000 2.455 37 L HA 0.369 4.709 4.340 -0.000 0.000 0.264 37 L C -2.080 174.852 176.870 0.103 0.000 0.968 37 L CA -0.535 54.376 54.840 0.118 0.000 0.827 37 L CB 2.103 44.217 42.059 0.092 0.000 1.317 37 L HN -0.132 nan 8.230 nan 0.000 0.407 38 D N 3.834 124.261 120.400 0.046 0.000 2.274 38 D HA 0.516 5.156 4.640 -0.000 0.000 0.239 38 D C -0.935 175.159 176.300 -0.343 0.000 1.104 38 D CA 0.133 54.088 54.000 -0.076 0.000 0.840 38 D CB 2.207 43.025 40.800 0.029 0.000 1.100 38 D HN 0.298 nan 8.370 nan 0.000 0.477 39 V N 2.932 122.675 119.914 -0.286 0.000 2.443 39 V HA 0.351 4.471 4.120 -0.000 0.000 0.293 39 V C 0.018 175.977 176.094 -0.225 0.000 1.021 39 V CA -0.774 61.342 62.300 -0.307 0.000 0.848 39 V CB 2.021 33.637 31.823 -0.344 0.000 0.998 39 V HN 0.234 nan 8.190 nan 0.000 0.424 40 V N 5.156 124.856 119.914 -0.356 0.000 2.680 40 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 40 V C -0.405 175.519 176.094 -0.283 0.000 1.052 40 V CA -0.719 61.353 62.300 -0.379 0.000 0.908 40 V CB 2.391 33.781 31.823 -0.722 0.000 1.001 40 V HN 0.579 nan 8.190 nan 0.000 0.431 41 V N 4.357 124.042 119.914 -0.381 0.000 2.409 41 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 41 V C -0.940 174.776 176.094 -0.629 0.000 1.020 41 V CA -0.372 61.640 62.300 -0.479 0.000 0.848 41 V CB 1.444 32.964 31.823 -0.505 0.000 0.990 41 V HN 0.705 nan 8.190 nan 0.000 0.430 42 F N 7.377 127.088 119.950 -0.398 0.000 2.307 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.369 42 F C -1.857 173.807 175.800 -0.227 0.000 1.076 42 F CA -2.128 55.751 58.000 -0.202 0.000 1.149 42 F CB 1.397 40.351 39.000 -0.077 0.000 1.410 42 F HN 0.339 nan 8.300 nan 0.000 0.481 43 P HA 0.236 nan 4.420 nan 0.000 0.284 43 P C -0.363 177.106 177.300 0.282 0.000 1.292 43 P CA -0.340 62.881 63.100 0.202 0.000 0.800 43 P CB 1.627 33.444 31.700 0.195 0.000 1.188 44 V N 0.959 121.067 119.914 0.323 0.000 2.715 44 V HA -0.046 4.074 4.120 -0.000 0.000 0.299 44 V C 2.336 178.518 176.094 0.147 0.000 1.054 44 V CA 0.917 63.306 62.300 0.148 0.000 1.077 44 V CB 0.209 32.013 31.823 -0.032 0.000 0.972 44 V HN 0.817 nan 8.190 nan 0.000 0.484 45 S N 4.294 120.046 115.700 0.086 0.000 2.378 45 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 45 S C 1.713 176.382 174.600 0.115 0.000 1.052 45 S CA 1.927 60.184 58.200 0.094 0.000 1.084 45 S CB -1.038 62.176 63.200 0.023 0.000 0.950 45 S HN 1.180 nan 8.310 nan 0.000 0.440 46 V N -0.753 119.172 119.914 0.018 0.000 3.026 46 V HA -0.021 4.099 4.120 -0.000 0.000 0.265 46 V C 1.815 177.986 176.094 0.129 0.000 1.121 46 V CA 1.857 64.168 62.300 0.018 0.000 1.142 46 V CB -1.635 30.138 31.823 -0.084 0.000 0.730 46 V HN 0.690 nan 8.190 nan 0.000 0.503 47 H N -2.785 116.372 119.070 0.144 0.000 2.622 47 H HA 0.177 4.733 4.556 -0.000 0.000 0.269 47 H C 1.751 177.188 175.328 0.182 0.000 0.977 47 H CA 0.440 56.587 56.048 0.165 0.000 1.179 47 H CB 0.289 30.166 29.762 0.191 0.000 1.458 47 H HN 0.480 nan 8.280 nan 0.000 0.531 48 Y N 2.225 122.644 120.300 0.198 0.000 2.053 48 Y HA -0.340 4.210 4.550 -0.000 0.000 0.277 48 Y C 1.902 177.865 175.900 0.105 0.000 1.159 48 Y CA 2.017 60.189 58.100 0.120 0.000 1.125 48 Y CB -0.196 38.310 38.460 0.077 0.000 0.969 48 Y HN 0.133 nan 8.280 nan 0.000 0.492 49 D N -1.257 119.249 120.400 0.177 0.000 2.104 49 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 49 D C 2.102 178.411 176.300 0.015 0.000 0.994 49 D CA 1.940 55.989 54.000 0.081 0.000 0.830 49 D CB -0.621 40.272 40.800 0.154 0.000 0.959 49 D HN 0.498 nan 8.370 nan 0.000 0.452 50 H N -0.006 119.057 119.070 -0.011 0.000 2.289 50 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 50 H C 1.904 177.183 175.328 -0.082 0.000 1.091 50 H CA 2.493 58.521 56.048 -0.034 0.000 1.274 50 H CB -0.429 29.325 29.762 -0.013 0.000 1.364 50 H HN 0.029 nan 8.280 nan 0.000 0.490 51 T N 0.124 114.624 114.554 -0.090 0.000 2.746 51 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 51 T C 2.068 176.610 174.700 -0.264 0.000 1.039 51 T CA 1.605 63.603 62.100 -0.170 0.000 1.142 51 T CB -0.249 68.563 68.868 -0.093 0.000 0.866 51 T HN 0.194 nan 8.240 nan 0.000 0.444 52 R N 1.560 121.843 120.500 -0.362 0.000 2.105 52 R HA 0.009 4.349 4.340 -0.000 0.000 0.239 52 R C 2.115 178.305 176.300 -0.183 0.000 1.135 52 R CA 1.518 57.416 56.100 -0.336 0.000 0.967 52 R CB -0.260 29.751 30.300 -0.482 0.000 0.861 52 R HN 0.326 nan 8.270 nan 0.000 0.442 53 K N -0.323 119.977 120.400 -0.167 0.000 2.217 53 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 53 K C 1.850 178.369 176.600 -0.135 0.000 1.051 53 K CA 1.175 57.391 56.287 -0.119 0.000 0.952 53 K CB 0.021 32.462 32.500 -0.098 0.000 0.736 53 K HN 0.236 nan 8.250 nan 0.000 0.453 54 L N 0.712 121.816 121.223 -0.199 0.000 2.249 54 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 54 L C 0.913 177.707 176.870 -0.127 0.000 1.090 54 L CA 0.162 54.891 54.840 -0.184 0.000 0.802 54 L CB -0.054 41.844 42.059 -0.269 0.000 0.947 54 L HN 0.079 nan 8.230 nan 0.000 0.453 55 L N 0.870 122.013 121.223 -0.133 0.000 2.331 55 L HA 0.122 4.462 4.340 -0.000 0.000 0.278 55 L C 0.297 177.193 176.870 0.043 0.000 1.106 55 L CA -0.079 54.704 54.840 -0.094 0.000 0.824 55 L CB 0.833 42.803 42.059 -0.148 0.000 1.142 55 L HN 0.199 nan 8.230 nan 0.000 0.443 56 Q N 1.143 121.045 119.800 0.169 0.000 2.454 56 Q HA 0.045 4.385 4.340 -0.000 0.000 0.247 56 Q C 1.226 177.348 176.000 0.203 0.000 1.028 56 Q CA -0.259 55.651 55.803 0.179 0.000 0.910 56 Q CB 1.014 29.873 28.738 0.202 0.000 1.276 56 Q HN 0.663 nan 8.270 nan 0.000 0.489 57 S N 1.384 117.139 115.700 0.092 0.000 2.407 57 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 57 S C 1.512 176.133 174.600 0.035 0.000 1.036 57 S CA 1.973 60.207 58.200 0.057 0.000 1.013 57 S CB -0.233 62.974 63.200 0.013 0.000 0.820 57 S HN 0.616 nan 8.310 nan 0.000 0.476 58 K N 0.473 120.845 120.400 -0.048 0.000 2.211 58 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 58 K C -0.118 176.397 176.600 -0.142 0.000 1.047 58 K CA 0.834 56.956 56.287 -0.276 0.000 0.935 58 K CB -0.411 31.636 32.500 -0.755 0.000 0.728 58 K HN 0.291 nan 8.250 nan 0.000 0.452 59 F N 2.276 122.292 119.950 0.109 0.000 2.404 59 F HA 0.220 4.747 4.527 -0.000 0.000 0.345 59 F C 0.431 176.260 175.800 0.049 0.000 1.110 59 F CA -0.833 57.249 58.000 0.136 0.000 1.130 59 F CB 1.561 40.641 39.000 0.133 0.000 1.129 59 F HN -0.120 nan 8.300 nan 0.000 0.500 60 S N 0.691 116.504 115.700 0.187 0.000 2.654 60 S HA 0.727 5.197 4.470 -0.000 0.000 0.283 60 S C -0.057 174.556 174.600 0.021 0.000 1.180 60 S CA -0.833 57.452 58.200 0.142 0.000 1.021 60 S CB 1.577 64.922 63.200 0.241 0.000 1.018 60 S HN 0.695 nan 8.310 nan 0.000 0.532 61 T N -1.523 113.055 114.554 0.040 0.000 2.901 61 T HA 0.906 5.256 4.350 -0.000 0.000 0.293 61 T C -0.144 174.565 174.700 0.015 0.000 1.084 61 T CA -0.765 61.286 62.100 -0.081 0.000 1.008 61 T CB 1.843 70.658 68.868 -0.089 0.000 1.170 61 T HN 0.888 nan 8.240 nan 0.000 0.509 62 G N 0.122 108.835 108.800 -0.146 0.000 2.600 62 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 62 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 62 G C -1.398 173.647 174.900 0.240 0.000 1.408 62 G CA -0.903 44.199 45.100 0.003 0.000 0.782 62 G HN 1.232 nan 8.290 nan 0.000 0.482 63 I N -2.236 118.552 120.570 0.362 0.000 2.562 63 I HA 0.497 4.667 4.170 -0.000 0.000 0.301 63 I C 0.771 177.096 176.117 0.347 0.000 1.003 63 I CA -0.988 60.500 61.300 0.313 0.000 1.127 63 I CB 2.309 40.355 38.000 0.075 0.000 1.304 63 I HN 0.554 nan 8.210 nan 0.000 0.446 64 Q N 2.318 122.234 119.800 0.194 0.000 2.437 64 Q HA 0.045 4.385 4.340 -0.000 0.000 0.210 64 Q C 0.019 175.996 176.000 -0.038 0.000 0.972 64 Q CA 0.896 56.705 55.803 0.010 0.000 0.903 64 Q CB -0.054 28.678 28.738 -0.009 0.000 0.967 64 Q HN 0.752 nan 8.270 nan 0.000 0.486 65 N N -1.184 117.514 118.700 -0.004 0.000 2.745 65 N HA 0.338 5.078 4.740 -0.000 0.000 0.256 65 N C -2.206 173.291 175.510 -0.022 0.000 1.268 65 N CA -0.373 52.660 53.050 -0.030 0.000 0.887 65 N CB 2.099 40.551 38.487 -0.057 0.000 1.575 65 N HN -0.108 nan 8.380 nan 0.000 0.496 66 V N 1.110 121.003 119.914 -0.034 0.000 2.876 66 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 66 V C -0.295 175.766 176.094 -0.056 0.000 1.085 66 V CA -0.346 61.931 62.300 -0.037 0.000 0.945 66 V CB 1.980 33.784 31.823 -0.032 0.000 1.017 66 V HN 0.770 nan 8.190 nan 0.000 0.428 67 S N 3.179 118.848 115.700 -0.051 0.000 2.592 67 S HA 0.278 4.748 4.470 -0.000 0.000 0.271 67 S C 0.985 175.496 174.600 -0.148 0.000 1.326 67 S CA 0.303 58.464 58.200 -0.065 0.000 1.024 67 S CB 0.901 64.100 63.200 -0.002 0.000 0.921 67 S HN 0.919 nan 8.310 nan 0.000 0.527 68 K N 2.088 122.307 120.400 -0.302 0.000 2.400 68 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 68 K C -0.406 175.867 176.600 -0.546 0.000 1.033 68 K CA 0.307 56.325 56.287 -0.448 0.000 1.021 68 K CB -0.067 32.083 32.500 -0.584 0.000 0.808 68 K HN 0.443 nan 8.250 nan 0.000 0.505 69 F N 1.319 121.094 119.950 -0.292 0.000 2.457 69 F HA 0.506 5.033 4.527 -0.000 0.000 0.330 69 F C 1.353 176.991 175.800 -0.270 0.000 1.069 69 F CA -0.736 57.011 58.000 -0.423 0.000 1.009 69 F CB 0.834 39.169 39.000 -1.108 0.000 1.276 69 F HN -0.025 nan 8.300 nan 0.000 0.492 70 G N -0.343 108.480 108.800 0.037 0.000 2.606 70 G HA2 0.222 4.181 3.960 -0.000 0.000 0.262 70 G HA3 0.222 4.181 3.960 -0.000 0.000 0.262 70 G C -0.524 174.445 174.900 0.116 0.000 1.394 70 G CA -0.877 44.257 45.100 0.055 0.000 1.044 70 G HN 0.482 nan 8.290 nan 0.000 0.553 71 N N -0.078 118.690 118.700 0.112 0.000 2.374 71 N HA 0.468 5.208 4.740 -0.000 0.000 0.241 71 N C 0.646 176.285 175.510 0.214 0.000 1.262 71 N CA 1.309 54.439 53.050 0.134 0.000 0.880 71 N CB 0.901 39.434 38.487 0.078 0.000 1.105 71 N HN 1.123 nan 8.380 nan 0.000 0.438 72 G N -1.080 107.834 108.800 0.189 0.000 2.340 72 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.282 72 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.282 72 G C -1.167 173.661 174.900 -0.121 0.000 1.312 72 G CA -0.768 44.383 45.100 0.085 0.000 0.942 72 G HN 0.347 nan 8.290 nan 0.000 0.495 73 S N 0.900 116.299 115.700 -0.501 0.000 4.051 73 S HA 0.377 4.847 4.470 -0.000 0.000 0.215 73 S C -0.962 173.065 174.600 -0.955 0.000 1.289 73 S CA 0.331 58.175 58.200 -0.594 0.000 0.907 73 S CB -0.786 62.114 63.200 -0.499 0.000 1.603 73 S HN 0.419 nan 8.310 nan 0.000 0.453 74 Y N 0.051 120.275 120.300 -0.127 0.000 2.490 74 Y HA 0.213 4.763 4.550 -0.000 0.000 0.346 74 Y C 0.709 176.566 175.900 -0.071 0.000 1.023 74 Y CA -1.119 56.893 58.100 -0.146 0.000 1.142 74 Y CB -0.312 38.046 38.460 -0.171 0.000 1.126 74 Y HN 0.113 nan 8.280 nan 0.000 0.647 75 T N 1.430 115.985 114.554 0.002 0.000 2.849 75 T HA 0.252 4.602 4.350 -0.000 0.000 0.289 75 T C 1.294 176.009 174.700 0.026 0.000 1.010 75 T CA 2.028 64.130 62.100 0.004 0.000 1.161 75 T CB 0.149 69.003 68.868 -0.023 0.000 0.989 75 T HN 1.054 nan 8.240 nan 0.000 0.523 76 G N 2.834 111.645 108.800 0.018 0.000 2.217 76 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 76 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 76 G C 0.036 174.943 174.900 0.011 0.000 0.990 76 G CA -0.278 44.825 45.100 0.005 0.000 0.627 76 G HN 0.620 nan 8.290 nan 0.000 0.522 77 E N -0.281 119.949 120.200 0.050 0.000 2.280 77 E HA 0.673 5.023 4.350 -0.000 0.000 0.264 77 E C -0.134 176.490 176.600 0.039 0.000 1.064 77 E CA -0.570 55.863 56.400 0.055 0.000 0.900 77 E CB 2.077 31.849 29.700 0.119 0.000 1.123 77 E HN 0.282 nan 8.360 nan 0.000 0.418 78 V N 1.578 121.503 119.914 0.018 0.000 2.483 78 V HA 0.241 4.361 4.120 -0.000 0.000 0.297 78 V C 0.024 176.119 176.094 0.001 0.000 1.027 78 V CA -0.743 61.560 62.300 0.004 0.000 0.855 78 V CB 1.670 33.481 31.823 -0.019 0.000 0.995 78 V HN 0.737 nan 8.190 nan 0.000 0.424 79 S N 3.695 119.399 115.700 0.008 0.000 2.646 79 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 79 S C 1.303 175.893 174.600 -0.017 0.000 1.222 79 S CA 0.049 58.248 58.200 -0.000 0.000 1.014 79 S CB 1.887 65.099 63.200 0.021 0.000 0.991 79 S HN 1.086 nan 8.310 nan 0.000 0.533 80 A N 1.084 123.890 122.820 -0.025 0.000 1.940 80 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 80 A C 1.932 179.501 177.584 -0.024 0.000 1.176 80 A CA 1.818 53.837 52.037 -0.029 0.000 0.631 80 A CB -1.120 17.860 19.000 -0.034 0.000 0.814 80 A HN 0.914 nan 8.150 nan 0.000 0.446 81 E N 0.074 120.266 120.200 -0.013 0.000 2.051 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 81 E C 1.811 178.404 176.600 -0.011 0.000 0.991 81 E CA 1.397 57.793 56.400 -0.007 0.000 0.799 81 E CB -0.340 29.363 29.700 0.006 0.000 0.748 81 E HN 0.697 nan 8.360 nan 0.000 0.449 82 I N 0.640 121.204 120.570 -0.010 0.000 2.226 82 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 82 I C 2.329 178.423 176.117 -0.037 0.000 1.100 82 I CA 0.944 62.235 61.300 -0.015 0.000 1.374 82 I CB -0.354 37.640 38.000 -0.009 0.000 1.057 82 I HN 0.121 nan 8.210 nan 0.000 0.413 83 A N 0.981 123.770 122.820 -0.051 0.000 1.877 83 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 83 A C 2.404 179.947 177.584 -0.069 0.000 1.186 83 A CA 2.087 54.073 52.037 -0.085 0.000 0.620 83 A CB -0.603 18.351 19.000 -0.077 0.000 0.822 83 A HN 0.369 nan 8.150 nan 0.000 0.443 84 K N -0.284 120.089 120.400 -0.044 0.000 2.032 84 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 84 K C 1.892 178.479 176.600 -0.022 0.000 1.048 84 K CA 1.941 58.209 56.287 -0.033 0.000 0.927 84 K CB -0.366 32.120 32.500 -0.024 0.000 0.712 84 K HN 0.567 nan 8.250 nan 0.000 0.441 85 D N 0.617 121.007 120.400 -0.017 0.000 2.182 85 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 85 D C 1.697 177.996 176.300 -0.001 0.000 0.986 85 D CA 0.984 54.980 54.000 -0.006 0.000 0.847 85 D CB 0.092 40.890 40.800 -0.003 0.000 0.942 85 D HN 0.328 nan 8.370 nan 0.000 0.467 86 L N 0.241 121.456 121.223 -0.014 0.000 2.591 86 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 86 L C 0.504 177.388 176.870 0.023 0.000 1.133 86 L CA -0.003 54.839 54.840 0.003 0.000 0.880 86 L CB -0.106 41.930 42.059 -0.038 0.000 1.033 86 L HN 0.019 nan 8.230 nan 0.000 0.450 87 N N 0.411 119.115 118.700 0.006 0.000 2.741 87 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 87 N C 0.046 175.575 175.510 0.032 0.000 1.115 87 N CA 0.661 53.724 53.050 0.022 0.000 0.724 87 N CB -1.177 37.339 38.487 0.048 0.000 1.090 87 N HN 0.290 nan 8.380 nan 0.000 0.558 88 I N 1.172 121.717 120.570 -0.041 0.000 2.618 88 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 88 I C 1.782 177.886 176.117 -0.022 0.000 1.146 88 I CA 0.508 61.763 61.300 -0.075 0.000 1.425 88 I CB 0.834 38.655 38.000 -0.298 0.000 1.383 88 I HN 0.172 nan 8.210 nan 0.000 0.562 89 E N 5.291 125.508 120.200 0.028 0.000 2.075 89 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 89 E C -0.400 176.076 176.600 -0.206 0.000 0.969 89 E CA 0.700 57.038 56.400 -0.103 0.000 0.815 89 E CB 0.362 30.000 29.700 -0.103 0.000 0.776 89 E HN 0.537 nan 8.360 nan 0.000 0.457 90 Y N -0.518 119.838 120.300 0.093 0.000 2.587 90 Y HA 0.468 5.018 4.550 -0.000 0.000 0.337 90 Y C -0.303 175.790 175.900 0.322 0.000 1.065 90 Y CA -1.144 57.085 58.100 0.216 0.000 1.126 90 Y CB 2.001 40.660 38.460 0.333 0.000 1.279 90 Y HN -0.147 nan 8.280 nan 0.000 0.489 91 V N -0.609 119.627 119.914 0.536 0.000 3.012 91 V HA 0.611 4.731 4.120 -0.000 0.000 0.307 91 V C -1.065 175.130 176.094 0.168 0.000 1.166 91 V CA -1.222 61.290 62.300 0.353 0.000 0.974 91 V CB 1.842 33.747 31.823 0.137 0.000 1.040 91 V HN 0.665 nan 8.190 nan 0.000 0.428 92 I N 3.561 124.097 120.570 -0.056 0.000 2.385 92 I HA 0.585 4.755 4.170 -0.000 0.000 0.294 92 I C -0.845 175.221 176.117 -0.085 0.000 0.988 92 I CA -0.406 60.776 61.300 -0.196 0.000 1.265 92 I CB 1.699 39.464 38.000 -0.392 0.000 1.388 92 I HN 0.520 nan 8.210 nan 0.000 0.480 93 I N 4.106 124.630 120.570 -0.077 0.000 2.498 93 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 93 I C 0.681 176.769 176.117 -0.047 0.000 1.032 93 I CA -0.115 61.142 61.300 -0.071 0.000 1.073 93 I CB 1.954 39.881 38.000 -0.122 0.000 1.251 93 I HN 0.778 nan 8.210 nan 0.000 0.426 94 G N 3.252 112.049 108.800 -0.004 0.000 2.160 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 94 G C 0.369 175.314 174.900 0.076 0.000 1.008 94 G CA -0.077 45.046 45.100 0.039 0.000 0.724 94 G HN 0.825 nan 8.290 nan 0.000 0.514 95 H N 0.021 119.090 119.070 -0.002 0.000 3.034 95 H HA 0.123 4.679 4.556 -0.000 0.000 0.324 95 H C 1.750 177.116 175.328 0.064 0.000 1.015 95 H CA 0.661 56.725 56.048 0.026 0.000 1.429 95 H CB 0.074 29.831 29.762 -0.008 0.000 1.429 95 H HN 0.486 nan 8.280 nan 0.000 0.585 96 F N 4.500 124.292 119.950 -0.264 0.000 2.192 96 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 96 F C 1.712 177.539 175.800 0.044 0.000 1.079 96 F CA 1.674 59.606 58.000 -0.113 0.000 1.303 96 F CB -0.276 38.596 39.000 -0.214 0.000 1.024 96 F HN 0.589 nan 8.300 nan 0.000 0.494 97 E N 0.220 120.111 120.200 -0.515 0.000 2.204 97 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 97 E C 2.224 178.774 176.600 -0.084 0.000 0.990 97 E CA 1.040 57.141 56.400 -0.498 0.000 0.821 97 E CB -0.134 29.507 29.700 -0.099 0.000 0.750 97 E HN 0.520 nan 8.360 nan 0.000 0.477 98 R N 0.142 120.696 120.500 0.090 0.000 2.127 98 R HA 0.078 4.418 4.340 -0.000 0.000 0.217 98 R C 2.172 178.528 176.300 0.093 0.000 1.074 98 R CA 0.434 56.688 56.100 0.257 0.000 0.991 98 R CB 0.001 30.433 30.300 0.220 0.000 0.895 98 R HN 0.049 nan 8.270 nan 0.000 0.450 99 R N 0.716 121.218 120.500 0.003 0.000 2.115 99 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 99 R C 2.207 178.429 176.300 -0.130 0.000 1.100 99 R CA 1.113 57.207 56.100 -0.009 0.000 0.980 99 R CB -0.008 30.320 30.300 0.047 0.000 0.875 99 R HN 0.094 nan 8.270 nan 0.000 0.445 100 K N -0.125 120.094 120.400 -0.303 0.000 2.029 100 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 100 K C 1.401 177.580 176.600 -0.700 0.000 1.042 100 K CA 1.133 57.123 56.287 -0.495 0.000 0.949 100 K CB 0.047 32.097 32.500 -0.750 0.000 0.740 100 K HN 0.066 nan 8.250 nan 0.000 0.442 101 Y N -0.920 118.983 120.300 -0.661 0.000 2.420 101 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 101 Y C 1.028 176.129 175.900 -1.332 0.000 1.119 101 Y CA 0.516 58.007 58.100 -1.013 0.000 1.229 101 Y CB 0.318 38.010 38.460 -1.280 0.000 1.026 101 Y HN 0.027 nan 8.280 nan 0.000 0.554 102 F N -1.901 117.877 119.950 -0.287 0.000 2.683 102 F HA 0.259 4.786 4.527 -0.000 0.000 0.306 102 F C -0.023 175.669 175.800 -0.179 0.000 1.102 102 F CA -1.053 56.812 58.000 -0.226 0.000 1.244 102 F CB -1.134 37.834 39.000 -0.053 0.000 1.029 102 F HN 0.057 nan 8.300 nan 0.000 0.545 103 H N -0.475 118.645 119.070 0.083 0.000 2.655 103 H HA -0.235 4.321 4.556 -0.000 0.000 0.313 103 H C 0.353 175.730 175.328 0.082 0.000 1.141 103 H CA 0.485 56.569 56.048 0.061 0.000 1.138 103 H CB -1.757 28.037 29.762 0.054 0.000 1.446 103 H HN 0.441 nan 8.280 nan 0.000 0.415 104 E N 1.632 121.914 120.200 0.136 0.000 2.324 104 E HA 0.173 4.523 4.350 -0.000 0.000 0.271 104 E C 0.803 177.458 176.600 0.092 0.000 1.028 104 E CA 0.293 56.759 56.400 0.109 0.000 0.890 104 E CB 0.679 30.434 29.700 0.093 0.000 1.004 104 E HN 0.468 nan 8.360 nan 0.000 0.431 105 T N 0.427 115.027 114.554 0.077 0.000 2.936 105 T HA 0.175 4.525 4.350 -0.000 0.000 0.282 105 T C 0.765 175.503 174.700 0.062 0.000 1.003 105 T CA -0.885 61.258 62.100 0.071 0.000 1.005 105 T CB 1.138 70.043 68.868 0.062 0.000 1.097 105 T HN 0.285 nan 8.240 nan 0.000 0.532 106 D N -0.053 120.390 120.400 0.072 0.000 2.265 106 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 106 D C 1.701 178.041 176.300 0.067 0.000 0.977 106 D CA 1.080 55.132 54.000 0.087 0.000 0.871 106 D CB 0.057 40.909 40.800 0.087 0.000 0.925 106 D HN 0.700 nan 8.370 nan 0.000 0.485 107 E N 1.326 121.550 120.200 0.040 0.000 2.072 107 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 107 E C 1.443 178.037 176.600 -0.010 0.000 0.982 107 E CA 1.019 57.429 56.400 0.017 0.000 0.803 107 E CB -0.075 29.631 29.700 0.009 0.000 0.755 107 E HN 0.111 nan 8.360 nan 0.000 0.453 108 D N -0.177 120.213 120.400 -0.016 0.000 2.123 108 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 108 D C 2.038 178.304 176.300 -0.057 0.000 0.992 108 D CA 1.391 55.357 54.000 -0.056 0.000 0.833 108 D CB -0.189 40.592 40.800 -0.032 0.000 0.954 108 D HN 0.123 nan 8.370 nan 0.000 0.455 109 V N 1.355 121.258 119.914 -0.019 0.000 2.287 109 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 109 V C 2.640 178.701 176.094 -0.054 0.000 1.053 109 V CA 1.922 64.197 62.300 -0.041 0.000 1.027 109 V CB -0.544 31.281 31.823 0.004 0.000 0.646 109 V HN 0.158 nan 8.190 nan 0.000 0.447 110 R N 0.151 120.661 120.500 0.017 0.000 2.080 110 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 110 R C 2.314 178.599 176.300 -0.024 0.000 1.137 110 R CA 2.286 58.411 56.100 0.041 0.000 0.943 110 R CB -0.334 30.005 30.300 0.065 0.000 0.846 110 R HN 0.617 nan 8.270 nan 0.000 0.431 111 E N 0.181 120.347 120.200 -0.056 0.000 2.077 111 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 111 E C 2.113 178.642 176.600 -0.118 0.000 0.989 111 E CA 1.586 57.928 56.400 -0.098 0.000 0.800 111 E CB 0.072 29.681 29.700 -0.151 0.000 0.746 111 E HN 0.373 nan 8.360 nan 0.000 0.452 112 K N 0.430 120.755 120.400 -0.125 0.000 2.026 112 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 112 K C 2.256 178.795 176.600 -0.101 0.000 1.048 112 K CA 0.916 57.130 56.287 -0.122 0.000 0.929 112 K CB -0.271 32.161 32.500 -0.114 0.000 0.713 112 K HN 0.051 nan 8.250 nan 0.000 0.439 113 L N 1.952 123.111 121.223 -0.107 0.000 2.042 113 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 113 L C 2.493 179.321 176.870 -0.071 0.000 1.076 113 L CA 1.764 56.540 54.840 -0.107 0.000 0.749 113 L CB -0.575 41.398 42.059 -0.143 0.000 0.893 113 L HN 0.210 nan 8.230 nan 0.000 0.432 114 Q N -0.908 118.857 119.800 -0.057 0.000 2.050 114 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 114 Q C 2.179 178.149 176.000 -0.049 0.000 0.980 114 Q CA 1.961 57.737 55.803 -0.044 0.000 0.840 114 Q CB -0.269 28.447 28.738 -0.037 0.000 0.898 114 Q HN 0.645 nan 8.270 nan 0.000 0.424 115 A N -0.065 122.718 122.820 -0.062 0.000 1.908 115 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 115 A C 2.249 179.803 177.584 -0.049 0.000 1.181 115 A CA 1.883 53.885 52.037 -0.058 0.000 0.627 115 A CB -0.711 18.243 19.000 -0.077 0.000 0.818 115 A HN 0.440 nan 8.150 nan 0.000 0.445 116 S N -0.080 115.587 115.700 -0.054 0.000 2.348 116 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 116 S C 1.849 176.422 174.600 -0.044 0.000 1.033 116 S CA 1.502 59.674 58.200 -0.046 0.000 1.010 116 S CB -0.495 62.677 63.200 -0.046 0.000 0.891 116 S HN 0.518 nan 8.310 nan 0.000 0.442 117 L N 1.387 122.581 121.223 -0.048 0.000 2.046 117 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 117 L C 2.544 179.391 176.870 -0.037 0.000 1.077 117 L CA 1.272 56.084 54.840 -0.047 0.000 0.747 117 L CB -0.488 41.539 42.059 -0.052 0.000 0.896 117 L HN 0.294 nan 8.230 nan 0.000 0.432 118 K N 0.363 120.743 120.400 -0.033 0.000 2.211 118 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 118 K C 1.147 177.734 176.600 -0.023 0.000 1.047 118 K CA 1.190 57.463 56.287 -0.025 0.000 0.935 118 K CB 0.059 32.547 32.500 -0.022 0.000 0.728 118 K HN 0.402 nan 8.250 nan 0.000 0.452 119 N N 1.170 119.853 118.700 -0.027 0.000 2.279 119 N HA 0.018 4.758 4.740 -0.000 0.000 0.226 119 N C -0.869 174.622 175.510 -0.031 0.000 1.126 119 N CA 0.049 53.084 53.050 -0.025 0.000 0.846 119 N CB 0.439 38.910 38.487 -0.025 0.000 1.050 119 N HN 0.166 nan 8.380 nan 0.000 0.502 120 N N 0.647 119.327 118.700 -0.035 0.000 2.740 120 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 120 N C -1.279 174.195 175.510 -0.059 0.000 1.062 120 N CA 0.583 53.607 53.050 -0.042 0.000 0.704 120 N CB -1.213 37.253 38.487 -0.035 0.000 0.968 120 N HN 0.346 nan 8.380 nan 0.000 0.547 121 L N -0.268 120.919 121.223 -0.060 0.000 2.331 121 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 121 L C 0.662 177.484 176.870 -0.081 0.000 1.022 121 L CA -0.852 53.944 54.840 -0.073 0.000 0.812 121 L CB 1.513 43.547 42.059 -0.042 0.000 1.257 121 L HN 0.003 nan 8.230 nan 0.000 0.435 122 K N 1.825 122.142 120.400 -0.138 0.000 2.143 122 K HA 0.707 5.027 4.320 -0.000 0.000 0.272 122 K C -0.629 176.020 176.600 0.082 0.000 1.001 122 K CA -0.518 55.713 56.287 -0.094 0.000 0.915 122 K CB 1.850 34.148 32.500 -0.336 0.000 1.047 122 K HN 0.642 nan 8.250 nan 0.000 0.458 123 A N 2.070 124.944 122.820 0.091 0.000 2.355 123 A HA 0.455 4.775 4.320 -0.000 0.000 0.317 123 A C -0.741 176.890 177.584 0.078 0.000 1.094 123 A CA -0.748 51.342 52.037 0.088 0.000 0.764 123 A CB 1.218 20.204 19.000 -0.022 0.000 1.230 123 A HN 0.424 nan 8.150 nan 0.000 0.448 124 V N 3.714 123.679 119.914 0.084 0.000 2.294 124 V HA 0.266 4.386 4.120 -0.000 0.000 0.272 124 V C -0.197 175.861 176.094 -0.059 0.000 1.027 124 V CA -0.357 61.948 62.300 0.009 0.000 0.823 124 V CB 0.855 32.696 31.823 0.030 0.000 1.030 124 V HN 0.613 nan 8.190 nan 0.000 0.457 125 V N 4.273 124.142 119.914 -0.076 0.000 2.407 125 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 125 V C 0.235 176.322 176.094 -0.011 0.000 1.037 125 V CA -0.372 61.855 62.300 -0.122 0.000 0.900 125 V CB 1.292 32.901 31.823 -0.358 0.000 0.983 125 V HN 0.895 nan 8.190 nan 0.000 0.459 126 C N 6.022 125.311 119.300 -0.019 0.000 2.391 126 C HA 0.949 5.409 4.460 -0.000 0.000 0.339 126 C C -0.288 174.764 174.990 0.104 0.000 1.205 126 C CA -0.757 58.209 59.018 -0.087 0.000 1.937 126 C CB 0.268 27.929 27.740 -0.132 0.000 2.341 126 C HN 0.891 nan 8.230 nan 0.000 0.516 127 F N -0.193 119.784 119.950 0.046 0.000 2.719 127 F HA 0.881 5.408 4.527 -0.000 0.000 0.309 127 F C -0.281 175.573 175.800 0.089 0.000 1.138 127 F CA -0.480 57.580 58.000 0.099 0.000 0.943 127 F CB 1.070 40.185 39.000 0.191 0.000 1.304 127 F HN 0.977 nan 8.300 nan 0.000 0.445 128 G N 0.547 109.516 108.800 0.282 0.000 2.387 128 G HA2 0.463 4.423 3.960 -0.000 0.000 0.294 128 G HA3 0.463 4.423 3.960 -0.000 0.000 0.294 128 G C -2.375 172.646 174.900 0.201 0.000 1.509 128 G CA -0.790 44.422 45.100 0.186 0.000 0.806 128 G HN 0.999 nan 8.290 nan 0.000 0.546 129 E N -0.011 120.344 120.200 0.259 0.000 2.248 129 E HA 0.652 5.002 4.350 -0.000 0.000 0.272 129 E C 0.534 177.231 176.600 0.162 0.000 1.008 129 E CA -0.110 56.415 56.400 0.208 0.000 0.856 129 E CB 1.654 31.493 29.700 0.231 0.000 1.120 129 E HN 0.753 nan 8.360 nan 0.000 0.397 130 S N 1.779 117.551 115.700 0.121 0.000 2.661 130 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 130 S C 1.158 175.845 174.600 0.145 0.000 1.225 130 S CA -0.498 57.760 58.200 0.098 0.000 0.986 130 S CB 0.587 63.830 63.200 0.071 0.000 1.008 130 S HN 0.578 nan 8.310 nan 0.000 0.565 131 L N 0.591 121.892 121.223 0.131 0.000 2.072 131 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 131 L C 2.546 179.452 176.870 0.060 0.000 1.079 131 L CA 2.041 56.965 54.840 0.140 0.000 0.752 131 L CB -1.186 40.946 42.059 0.121 0.000 0.906 131 L HN 0.993 nan 8.230 nan 0.000 0.436 132 E N -0.839 119.391 120.200 0.050 0.000 2.077 132 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 132 E C 2.043 178.656 176.600 0.022 0.000 0.989 132 E CA 1.501 57.919 56.400 0.030 0.000 0.800 132 E CB -0.099 29.620 29.700 0.031 0.000 0.746 132 E HN 0.695 nan 8.360 nan 0.000 0.452 133 Q N -0.160 119.661 119.800 0.034 0.000 2.224 133 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 133 Q C 2.237 178.240 176.000 0.005 0.000 0.970 133 Q CA 0.948 56.769 55.803 0.029 0.000 0.865 133 Q CB -0.090 28.679 28.738 0.053 0.000 0.922 133 Q HN 0.150 nan 8.270 nan 0.000 0.445 134 R N 1.223 121.712 120.500 -0.018 0.000 2.073 134 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 134 R C 1.652 177.893 176.300 -0.098 0.000 1.120 134 R CA 1.238 57.275 56.100 -0.104 0.000 0.967 134 R CB 0.175 30.306 30.300 -0.282 0.000 0.862 134 R HN 0.267 nan 8.270 nan 0.000 0.436 135 E N 0.148 120.309 120.200 -0.065 0.000 2.204 135 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 135 E C 1.549 178.130 176.600 -0.032 0.000 0.989 135 E CA 0.902 57.273 56.400 -0.048 0.000 0.824 135 E CB 0.084 29.769 29.700 -0.025 0.000 0.756 135 E HN 0.500 nan 8.360 nan 0.000 0.477 136 Q N 0.537 120.324 119.800 -0.021 0.000 2.365 136 Q HA 0.038 4.378 4.340 -0.000 0.000 0.203 136 Q C -0.383 175.607 176.000 -0.017 0.000 0.929 136 Q CA -0.182 55.613 55.803 -0.013 0.000 0.948 136 Q CB 0.197 28.933 28.738 -0.003 0.000 1.043 136 Q HN 0.221 nan 8.270 nan 0.000 0.505 137 N N 0.896 119.579 118.700 -0.029 0.000 2.735 137 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 137 N C -0.270 175.231 175.510 -0.016 0.000 1.083 137 N CA 0.989 54.021 53.050 -0.030 0.000 0.703 137 N CB -0.912 37.559 38.487 -0.026 0.000 1.005 137 N HN 0.428 nan 8.380 nan 0.000 0.550 138 K N -0.534 119.862 120.400 -0.007 0.000 2.358 138 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 138 K C 1.466 178.078 176.600 0.020 0.000 1.025 138 K CA 0.139 56.430 56.287 0.006 0.000 1.104 138 K CB 0.375 32.884 32.500 0.014 0.000 0.855 138 K HN 0.130 nan 8.250 nan 0.000 0.531 139 T N 2.090 116.655 114.554 0.019 0.000 2.592 139 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 139 T C 1.702 176.431 174.700 0.048 0.000 1.060 139 T CA 1.677 63.809 62.100 0.052 0.000 1.167 139 T CB -0.169 68.720 68.868 0.036 0.000 0.863 139 T HN 0.070 nan 8.240 nan 0.000 0.431 140 I N 0.865 121.443 120.570 0.013 0.000 2.226 140 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 140 I C 2.518 178.633 176.117 -0.003 0.000 1.100 140 I CA 1.240 62.538 61.300 -0.003 0.000 1.374 140 I CB -0.578 37.412 38.000 -0.016 0.000 1.057 140 I HN 0.349 nan 8.210 nan 0.000 0.413 141 E N 0.423 120.624 120.200 0.001 0.000 2.058 141 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 141 E C 2.341 178.944 176.600 0.005 0.000 0.997 141 E CA 1.825 58.223 56.400 -0.003 0.000 0.801 141 E CB 0.034 29.735 29.700 0.001 0.000 0.746 141 E HN 0.275 nan 8.360 nan 0.000 0.450 142 V N 1.366 121.299 119.914 0.031 0.000 2.261 142 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 142 V C 2.438 178.564 176.094 0.054 0.000 1.047 142 V CA 1.811 64.143 62.300 0.053 0.000 1.015 142 V CB -0.429 31.448 31.823 0.090 0.000 0.642 142 V HN 0.346 nan 8.190 nan 0.000 0.446 143 I N -0.001 120.613 120.570 0.073 0.000 2.163 143 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 143 I C 2.563 178.618 176.117 -0.104 0.000 1.085 143 I CA 2.011 63.343 61.300 0.054 0.000 1.347 143 I CB -0.744 37.311 38.000 0.091 0.000 1.044 143 I HN 0.347 nan 8.210 nan 0.000 0.408 144 T N 0.454 114.957 114.554 -0.086 0.000 2.684 144 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 144 T C 1.933 176.546 174.700 -0.146 0.000 1.036 144 T CA 1.588 63.612 62.100 -0.126 0.000 1.148 144 T CB -0.224 68.595 68.868 -0.081 0.000 0.863 144 T HN 0.306 nan 8.240 nan 0.000 0.436 145 K N 0.759 121.104 120.400 -0.091 0.000 2.009 145 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 145 K C 2.532 179.069 176.600 -0.106 0.000 1.049 145 K CA 1.506 57.747 56.287 -0.077 0.000 0.929 145 K CB -0.131 32.353 32.500 -0.027 0.000 0.714 145 K HN 0.407 nan 8.250 nan 0.000 0.440 146 Q N -0.021 119.729 119.800 -0.083 0.000 2.096 146 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 146 Q C 2.153 177.997 176.000 -0.259 0.000 0.982 146 Q CA 1.760 57.528 55.803 -0.058 0.000 0.850 146 Q CB -0.057 28.716 28.738 0.060 0.000 0.901 146 Q HN 0.167 nan 8.270 nan 0.000 0.422 147 V N 1.163 120.760 119.914 -0.529 0.000 2.307 147 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 147 V C 1.820 177.400 176.094 -0.856 0.000 1.045 147 V CA 1.623 63.370 62.300 -0.922 0.000 1.024 147 V CB -0.374 30.991 31.823 -0.764 0.000 0.651 147 V HN 0.256 nan 8.190 nan 0.000 0.449 148 K N 0.085 120.207 120.400 -0.462 0.000 2.633 148 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 148 K C 1.757 178.197 176.600 -0.267 0.000 1.033 148 K CA 0.735 56.828 56.287 -0.323 0.000 0.980 148 K CB -0.175 32.210 32.500 -0.192 0.000 0.800 148 K HN 0.513 nan 8.250 nan 0.000 0.493 149 A N 0.130 122.770 122.820 -0.301 0.000 2.147 149 A HA 0.026 4.346 4.320 -0.000 0.000 0.211 149 A C 1.304 178.889 177.584 0.001 0.000 1.160 149 A CA 0.351 52.333 52.037 -0.092 0.000 0.781 149 A CB -0.072 18.949 19.000 0.035 0.000 0.842 149 A HN 0.453 nan 8.150 nan 0.000 0.475 150 F N -5.149 114.764 119.950 -0.062 0.000 2.938 150 F HA 0.280 4.806 4.527 -0.000 0.000 0.370 150 F C 1.072 176.838 175.800 -0.057 0.000 0.981 150 F CA 0.137 58.105 58.000 -0.053 0.000 1.108 150 F CB -0.134 38.839 39.000 -0.046 0.000 1.086 150 F HN -0.128 nan 8.300 nan 0.000 0.569 151 V N 3.384 122.978 119.914 -0.533 0.000 2.439 151 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 151 V C 2.241 178.308 176.094 -0.044 0.000 1.074 151 V CA 3.035 65.184 62.300 -0.252 0.000 1.076 151 V CB -0.568 31.057 31.823 -0.330 0.000 0.664 151 V HN 0.654 nan 8.190 nan 0.000 0.461 152 D N -0.754 119.619 120.400 -0.045 0.000 2.264 152 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 152 D C 1.890 178.198 176.300 0.013 0.000 0.966 152 D CA 1.112 55.113 54.000 0.001 0.000 0.864 152 D CB -0.386 40.408 40.800 -0.010 0.000 0.933 152 D HN 0.526 nan 8.370 nan 0.000 0.499 153 L N 0.418 121.654 121.223 0.022 0.000 2.552 153 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 153 L C 1.095 177.939 176.870 -0.045 0.000 1.146 153 L CA 0.036 54.882 54.840 0.009 0.000 0.858 153 L CB -0.159 41.921 42.059 0.035 0.000 0.969 153 L HN -0.082 nan 8.230 nan 0.000 0.451 154 I N 1.561 122.073 120.570 -0.098 0.000 2.436 154 I HA -0.055 4.114 4.170 -0.000 0.000 0.289 154 I C 0.848 176.736 176.117 -0.380 0.000 1.083 154 I CA -0.136 60.961 61.300 -0.338 0.000 1.372 154 I CB 0.693 38.321 38.000 -0.619 0.000 1.408 154 I HN 0.173 nan 8.210 nan 0.000 0.516 155 D N 4.696 124.928 120.400 -0.281 0.000 2.490 155 D HA -0.057 4.583 4.640 -0.000 0.000 0.244 155 D C 0.598 176.865 176.300 -0.055 0.000 0.979 155 D CA 0.365 54.307 54.000 -0.097 0.000 0.924 155 D CB 0.000 40.778 40.800 -0.038 0.000 1.075 155 D HN 0.346 nan 8.370 nan 0.000 0.488 156 N N 0.091 118.714 118.700 -0.129 0.000 2.511 156 N HA 0.091 4.831 4.740 -0.000 0.000 0.249 156 N C -0.837 174.625 175.510 -0.079 0.000 0.971 156 N CA -0.480 52.570 53.050 -0.001 0.000 0.938 156 N CB 0.621 39.111 38.487 0.004 0.000 1.131 156 N HN -0.120 nan 8.380 nan 0.000 0.505 157 F N 1.346 121.313 119.950 0.028 0.000 2.754 157 F HA 0.119 4.646 4.527 -0.000 0.000 0.303 157 F C 1.164 176.984 175.800 0.033 0.000 1.196 157 F CA 0.007 58.027 58.000 0.033 0.000 1.416 157 F CB 0.274 39.292 39.000 0.030 0.000 1.092 157 F HN 0.394 nan 8.300 nan 0.000 0.541 158 D N -1.156 119.328 120.400 0.139 0.000 2.423 158 D HA 0.029 4.669 4.640 -0.000 0.000 0.208 158 D C 1.098 177.445 176.300 0.077 0.000 1.068 158 D CA 0.551 54.618 54.000 0.111 0.000 0.860 158 D CB -0.162 40.699 40.800 0.102 0.000 0.992 158 D HN 0.310 nan 8.370 nan 0.000 0.504 159 N N -0.268 118.450 118.700 0.030 0.000 2.270 159 N HA 0.105 4.845 4.740 -0.000 0.000 0.198 159 N C -0.678 174.826 175.510 -0.010 0.000 1.117 159 N CA 0.010 53.064 53.050 0.007 0.000 0.845 159 N CB 1.687 40.157 38.487 -0.029 0.000 0.980 159 N HN -0.154 nan 8.380 nan 0.000 0.486 160 V N 1.902 121.800 119.914 -0.027 0.000 2.525 160 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 160 V C -0.925 175.152 176.094 -0.028 0.000 1.034 160 V CA -0.746 61.531 62.300 -0.037 0.000 0.863 160 V CB 1.709 33.485 31.823 -0.080 0.000 0.999 160 V HN -0.013 nan 8.190 nan 0.000 0.423 161 I N 5.733 126.259 120.570 -0.073 0.000 2.362 161 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 161 I C -0.077 176.020 176.117 -0.033 0.000 0.994 161 I CA -0.101 61.109 61.300 -0.150 0.000 1.158 161 I CB 1.502 39.190 38.000 -0.521 0.000 1.315 161 I HN 0.369 nan 8.210 nan 0.000 0.451 162 L N 6.312 127.578 121.223 0.070 0.000 2.350 162 L HA 0.638 4.978 4.340 -0.000 0.000 0.275 162 L C -0.502 176.384 176.870 0.026 0.000 1.099 162 L CA -0.827 54.129 54.840 0.194 0.000 0.808 162 L CB 1.243 43.555 42.059 0.423 0.000 1.149 162 L HN 0.241 nan 8.230 nan 0.000 0.442 163 V N 2.452 122.272 119.914 -0.156 0.000 2.531 163 V HA 0.231 4.351 4.120 -0.000 0.000 0.301 163 V C -1.027 174.672 176.094 -0.658 0.000 1.034 163 V CA -0.681 61.457 62.300 -0.269 0.000 0.865 163 V CB 1.858 33.574 31.823 -0.178 0.000 0.995 163 V HN 0.457 nan 8.190 nan 0.000 0.424 164 Y N 3.799 123.749 120.300 -0.582 0.000 2.367 164 Y HA 0.464 5.014 4.550 -0.000 0.000 0.342 164 Y C 0.372 176.036 175.900 -0.392 0.000 0.979 164 Y CA -0.784 56.962 58.100 -0.589 0.000 1.161 164 Y CB 1.094 39.379 38.460 -0.292 0.000 1.155 164 Y HN 0.698 nan 8.280 nan 0.000 0.503 165 E N 9.040 128.719 120.200 -0.869 0.000 2.261 165 E HA 0.199 4.549 4.350 -0.000 0.000 0.239 165 E C -2.526 173.493 176.600 -0.969 0.000 0.991 165 E CA -2.230 53.663 56.400 -0.846 0.000 0.847 165 E CB 0.543 29.878 29.700 -0.608 0.000 1.223 165 E HN 0.481 nan 8.360 nan 0.000 0.446 166 P HA -0.050 nan 4.420 nan 0.000 0.263 166 P C 0.742 177.545 177.300 -0.828 0.000 1.345 166 P CA 0.256 62.837 63.100 -0.866 0.000 1.119 166 P CB 0.250 31.489 31.700 -0.769 0.000 1.363 167 L N 3.157 124.039 121.223 -0.569 0.000 2.043 167 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 167 L C 2.593 179.206 176.870 -0.428 0.000 1.075 167 L CA 1.648 56.118 54.840 -0.616 0.000 0.752 167 L CB -1.444 40.357 42.059 -0.430 0.000 0.891 167 L HN 0.213 nan 8.230 nan 0.000 0.432 168 F N 1.095 120.936 119.950 -0.182 0.000 2.063 168 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 168 F C 2.486 178.235 175.800 -0.085 0.000 1.109 168 F CA 1.161 59.105 58.000 -0.094 0.000 1.212 168 F CB -1.293 37.688 39.000 -0.032 0.000 0.973 168 F HN -0.053 nan 8.300 nan 0.000 0.480 169 A N 0.927 123.089 122.820 -1.096 0.000 2.015 169 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 169 A C 1.335 178.718 177.584 -0.335 0.000 1.163 169 A CA 0.722 52.404 52.037 -0.591 0.000 0.646 169 A CB -1.176 17.362 19.000 -0.769 0.000 0.806 169 A HN 0.469 nan 8.150 nan 0.000 0.448 170 I N 0.670 120.994 120.570 -0.410 0.000 2.329 170 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 170 I C 1.146 177.167 176.117 -0.161 0.000 1.109 170 I CA 0.615 61.744 61.300 -0.284 0.000 1.297 170 I CB -0.044 37.711 38.000 -0.408 0.000 1.433 170 I HN 0.378 nan 8.210 nan 0.000 0.509 171 G N 4.277 113.033 108.800 -0.073 0.000 2.341 171 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.278 171 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.278 171 G C 0.374 175.274 174.900 -0.000 0.000 1.111 171 G CA 0.359 45.451 45.100 -0.013 0.000 0.982 171 G HN 0.821 nan 8.290 nan 0.000 0.502 172 T N -4.579 109.977 114.554 0.002 0.000 3.207 172 T HA 0.490 4.840 4.350 -0.000 0.000 0.277 172 T C 2.101 176.820 174.700 0.033 0.000 0.865 172 T CA 1.594 63.709 62.100 0.026 0.000 0.857 172 T CB 0.404 69.300 68.868 0.047 0.000 1.240 172 T HN 2.193 nan 8.240 nan 0.000 0.618 173 G N 1.923 110.739 108.800 0.025 0.000 2.131 173 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.223 173 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.223 173 G C -0.155 174.772 174.900 0.045 0.000 0.990 173 G CA 0.027 45.145 45.100 0.030 0.000 0.671 173 G HN 0.649 nan 8.290 nan 0.000 0.521 174 K N 0.232 120.668 120.400 0.061 0.000 2.139 174 K HA 0.788 5.108 4.320 -0.000 0.000 0.243 174 K C -0.268 176.384 176.600 0.086 0.000 0.983 174 K CA -0.253 56.101 56.287 0.112 0.000 0.890 174 K CB 1.535 34.172 32.500 0.228 0.000 1.090 174 K HN 0.117 nan 8.250 nan 0.000 0.445 175 T N 0.420 115.052 114.554 0.130 0.000 2.928 175 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 175 T C -0.901 173.903 174.700 0.173 0.000 1.000 175 T CA -0.699 61.460 62.100 0.099 0.000 0.989 175 T CB 1.603 70.510 68.868 0.064 0.000 1.005 175 T HN 0.550 nan 8.240 nan 0.000 0.442 176 A N 3.287 126.195 122.820 0.147 0.000 2.310 176 A HA 0.605 4.925 4.320 -0.000 0.000 0.300 176 A C 0.892 178.527 177.584 0.085 0.000 1.269 176 A CA -0.640 51.531 52.037 0.223 0.000 0.909 176 A CB -0.304 18.846 19.000 0.252 0.000 1.144 176 A HN 0.848 nan 8.150 nan 0.000 0.540 177 T N 1.183 115.785 114.554 0.080 0.000 2.904 177 T HA 0.382 4.732 4.350 -0.000 0.000 0.290 177 T C -1.813 172.858 174.700 -0.047 0.000 1.018 177 T CA -1.450 60.655 62.100 0.007 0.000 1.075 177 T CB 0.840 69.721 68.868 0.022 0.000 0.986 177 T HN 0.277 nan 8.240 nan 0.000 0.523 178 P HA -0.080 nan 4.420 nan 0.000 0.217 178 P C 1.760 179.012 177.300 -0.080 0.000 1.148 178 P CA 1.970 64.994 63.100 -0.126 0.000 0.834 178 P CB -0.179 31.466 31.700 -0.093 0.000 0.783 179 E N 0.098 120.278 120.200 -0.034 0.000 2.046 179 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 179 E C 1.985 178.593 176.600 0.013 0.000 0.982 179 E CA 1.400 57.794 56.400 -0.011 0.000 0.800 179 E CB -1.566 nan 29.700 nan 0.000 0.756 179 E HN 0.404 nan 8.360 nan 0.000 0.449 180 Q N -0.251 119.574 119.800 0.041 0.000 2.030 180 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 180 Q C 2.667 178.748 176.000 0.135 0.000 0.986 180 Q CA 1.667 57.526 55.803 0.093 0.000 0.843 180 Q CB -0.323 28.506 28.738 0.151 0.000 0.904 180 Q HN 0.580 nan 8.270 nan 0.000 0.420 181 A N 0.926 123.824 122.820 0.130 0.000 1.883 181 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 181 A C 2.090 179.744 177.584 0.117 0.000 1.186 181 A CA 1.813 53.969 52.037 0.198 0.000 0.624 181 A CB -0.706 18.258 19.000 -0.060 0.000 0.822 181 A HN 0.318 nan 8.150 nan 0.000 0.444 182 Q N 0.122 119.910 119.800 -0.021 0.000 2.181 182 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 182 Q C 1.742 177.774 176.000 0.054 0.000 0.980 182 Q CA 1.713 57.505 55.803 -0.019 0.000 0.862 182 Q CB -0.601 28.113 28.738 -0.040 0.000 0.905 182 Q HN 0.682 nan 8.270 nan 0.000 0.429 183 L N -1.096 120.156 121.223 0.049 0.000 2.005 183 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 183 L C 2.291 179.179 176.870 0.030 0.000 1.072 183 L CA 1.212 56.073 54.840 0.035 0.000 0.744 183 L CB -0.631 41.443 42.059 0.024 0.000 0.895 183 L HN 0.126 nan 8.230 nan 0.000 0.433 184 V N -0.768 119.153 119.914 0.013 0.000 2.287 184 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 184 V C 2.421 178.483 176.094 -0.054 0.000 1.053 184 V CA 1.746 63.982 62.300 -0.106 0.000 1.027 184 V CB -0.917 30.664 31.823 -0.404 0.000 0.646 184 V HN 0.473 nan 8.190 nan 0.000 0.447 185 H N -0.010 119.016 119.070 -0.073 0.000 2.426 185 H HA -0.217 4.339 4.556 -0.000 0.000 0.298 185 H C 2.461 177.800 175.328 0.018 0.000 1.107 185 H CA 2.000 58.055 56.048 0.011 0.000 1.298 185 H CB 0.157 29.957 29.762 0.063 0.000 1.377 185 H HN 0.436 nan 8.280 nan 0.000 0.519 186 K N 0.849 121.320 120.400 0.117 0.000 2.031 186 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 186 K C 1.913 178.528 176.600 0.026 0.000 1.049 186 K CA 1.080 57.405 56.287 0.063 0.000 0.939 186 K CB 0.272 32.797 32.500 0.043 0.000 0.717 186 K HN 0.083 nan 8.250 nan 0.000 0.438 187 E N 1.028 121.230 120.200 0.004 0.000 2.110 187 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 187 E C 2.055 178.640 176.600 -0.025 0.000 0.988 187 E CA 1.040 57.429 56.400 -0.018 0.000 0.804 187 E CB -0.183 29.498 29.700 -0.033 0.000 0.745 187 E HN 0.450 nan 8.360 nan 0.000 0.458 188 I N 0.435 120.992 120.570 -0.022 0.000 2.202 188 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 188 I C 2.741 178.859 176.117 0.002 0.000 1.091 188 I CA 1.009 62.301 61.300 -0.013 0.000 1.368 188 I CB -0.247 37.777 38.000 0.040 0.000 1.058 188 I HN 0.005 nan 8.210 nan 0.000 0.410 189 R N 1.310 121.826 120.500 0.026 0.000 2.120 189 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 189 R C 2.298 178.600 176.300 0.004 0.000 1.123 189 R CA 1.491 57.610 56.100 0.032 0.000 0.975 189 R CB -0.090 30.240 30.300 0.050 0.000 0.866 189 R HN 0.256 nan 8.270 nan 0.000 0.446 190 K N 0.415 120.811 120.400 -0.006 0.000 2.155 190 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 190 K C 1.930 178.510 176.600 -0.032 0.000 1.052 190 K CA 1.029 57.304 56.287 -0.019 0.000 0.948 190 K CB 0.017 32.507 32.500 -0.018 0.000 0.728 190 K HN 0.189 nan 8.250 nan 0.000 0.448 191 I N 0.811 121.356 120.570 -0.042 0.000 2.286 191 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 191 I C 2.063 178.146 176.117 -0.056 0.000 1.115 191 I CA 0.784 62.047 61.300 -0.063 0.000 1.392 191 I CB -0.025 37.916 38.000 -0.098 0.000 1.065 191 I HN -0.001 nan 8.210 nan 0.000 0.418 192 V N 0.886 120.780 119.914 -0.034 0.000 2.307 192 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 192 V C 2.521 178.592 176.094 -0.038 0.000 1.045 192 V CA 1.768 64.064 62.300 -0.007 0.000 1.024 192 V CB -0.675 31.175 31.823 0.044 0.000 0.651 192 V HN 0.409 nan 8.190 nan 0.000 0.449 193 K N 0.098 120.469 120.400 -0.048 0.000 2.009 193 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 193 K C 1.828 178.394 176.600 -0.056 0.000 1.049 193 K CA 2.172 58.421 56.287 -0.063 0.000 0.929 193 K CB -0.311 32.160 32.500 -0.048 0.000 0.714 193 K HN 0.439 nan 8.250 nan 0.000 0.440 194 D N -0.356 120.017 120.400 -0.045 0.000 2.264 194 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 194 D C 1.657 177.934 176.300 -0.038 0.000 0.966 194 D CA 1.663 55.639 54.000 -0.040 0.000 0.864 194 D CB 0.201 40.978 40.800 -0.038 0.000 0.933 194 D HN 0.516 nan 8.370 nan 0.000 0.499 195 T N -3.659 110.872 114.554 -0.038 0.000 3.010 195 T HA 0.113 4.463 4.350 -0.000 0.000 0.257 195 T C 1.595 176.291 174.700 -0.006 0.000 1.020 195 T CA -0.123 61.961 62.100 -0.027 0.000 0.938 195 T CB -0.065 68.779 68.868 -0.039 0.000 1.049 195 T HN 0.063 nan 8.240 nan 0.000 0.522 196 C N 0.721 120.008 119.300 -0.022 0.000 4.027 196 C HA 0.748 5.208 4.460 -0.000 0.000 0.351 196 C C 1.320 176.232 174.990 -0.130 0.000 1.634 196 C CA -0.253 58.748 59.018 -0.028 0.000 1.897 196 C CB -0.199 27.564 27.740 0.039 0.000 2.949 196 C HN 1.039 nan 8.230 nan 0.000 0.684 197 G N 1.135 109.866 108.800 -0.115 0.000 2.619 197 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 197 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 197 G C -0.009 174.799 174.900 -0.152 0.000 1.256 197 G CA -0.098 44.929 45.100 -0.123 0.000 0.826 197 G HN 0.275 nan 8.290 nan 0.000 0.619 198 E N 0.862 120.994 120.200 -0.114 0.000 2.028 198 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 198 E C 3.061 179.585 176.600 -0.127 0.000 0.988 198 E CA 1.982 58.320 56.400 -0.103 0.000 0.799 198 E CB -0.225 29.434 29.700 -0.068 0.000 0.755 198 E HN 0.856 nan 8.360 nan 0.000 0.447 199 K N 1.062 121.386 120.400 -0.127 0.000 2.127 199 K HA -0.299 4.021 4.320 -0.000 0.000 0.208 199 K C 1.891 178.375 176.600 -0.194 0.000 1.047 199 K CA 2.117 58.329 56.287 -0.124 0.000 0.927 199 K CB -0.815 31.624 32.500 -0.101 0.000 0.716 199 K HN 0.050 nan 8.250 nan 0.000 0.450 200 Q N -0.659 118.930 119.800 -0.351 0.000 1.994 200 Q HA 0.256 4.596 4.340 -0.000 0.000 0.198 200 Q C 2.638 178.393 176.000 -0.408 0.000 0.976 200 Q CA 1.703 57.095 55.803 -0.684 0.000 0.828 200 Q CB -0.500 27.387 28.738 -1.418 0.000 0.894 200 Q HN 0.595 nan 8.270 nan 0.000 0.432 201 A N 1.176 123.829 122.820 -0.279 0.000 1.948 201 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 201 A C 1.796 179.352 177.584 -0.047 0.000 1.177 201 A CA 1.860 53.831 52.037 -0.110 0.000 0.636 201 A CB -0.642 18.309 19.000 -0.082 0.000 0.815 201 A HN 0.331 nan 8.150 nan 0.000 0.449 202 N N -1.121 117.542 118.700 -0.063 0.000 2.457 202 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 202 N C 1.789 177.294 175.510 -0.008 0.000 1.050 202 N CA 1.164 54.198 53.050 -0.027 0.000 0.906 202 N CB -0.027 38.440 38.487 -0.035 0.000 0.968 202 N HN 0.831 nan 8.380 nan 0.000 0.445 203 Q N 0.276 120.066 119.800 -0.016 0.000 2.297 203 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 203 Q C 0.776 176.830 176.000 0.091 0.000 0.931 203 Q CA -0.062 55.758 55.803 0.029 0.000 0.885 203 Q CB 0.596 29.346 28.738 0.019 0.000 0.991 203 Q HN 0.220 nan 8.270 nan 0.000 0.498 204 I N 2.135 122.783 120.570 0.131 0.000 2.634 204 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 204 I C -0.530 175.664 176.117 0.127 0.000 1.124 204 I CA -0.335 61.077 61.300 0.187 0.000 1.417 204 I CB 0.574 38.755 38.000 0.302 0.000 1.396 204 I HN 0.104 nan 8.210 nan 0.000 0.571 205 R N 7.083 127.641 120.500 0.097 0.000 2.349 205 R HA 0.564 4.904 4.340 -0.000 0.000 0.299 205 R C -1.020 175.334 176.300 0.091 0.000 1.027 205 R CA -0.125 56.026 56.100 0.085 0.000 0.958 205 R CB 0.858 31.180 30.300 0.036 0.000 1.047 205 R HN 0.514 nan 8.270 nan 0.000 0.468 206 I N 5.009 125.663 120.570 0.141 0.000 2.420 206 I HA 0.267 4.437 4.170 -0.000 0.000 0.282 206 I C -0.490 175.770 176.117 0.239 0.000 1.019 206 I CA -0.493 60.892 61.300 0.142 0.000 1.130 206 I CB 0.888 38.959 38.000 0.118 0.000 1.262 206 I HN 0.270 nan 8.210 nan 0.000 0.454 207 L N 4.964 126.297 121.223 0.184 0.000 2.421 207 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 207 L C -0.539 176.587 176.870 0.427 0.000 1.122 207 L CA -0.843 54.158 54.840 0.268 0.000 0.804 207 L CB 0.599 42.769 42.059 0.186 0.000 1.150 207 L HN 0.426 nan 8.230 nan 0.000 0.457 208 Y N -0.153 120.359 120.300 0.354 0.000 2.320 208 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 208 Y C 0.725 176.749 175.900 0.207 0.000 1.055 208 Y CA -0.717 57.602 58.100 0.366 0.000 1.143 208 Y CB 1.803 40.450 38.460 0.312 0.000 1.193 208 Y HN 0.575 nan 8.280 nan 0.000 0.477 209 G N 3.431 111.847 108.800 -0.639 0.000 3.062 209 G HA2 0.216 4.176 3.960 -0.000 0.000 0.228 209 G HA3 0.216 4.176 3.960 -0.000 0.000 0.228 209 G C 0.634 175.079 174.900 -0.759 0.000 1.094 209 G CA 0.202 44.968 45.100 -0.557 0.000 0.782 209 G HN 1.022 nan 8.290 nan 0.000 0.541 210 G N 0.548 108.491 108.800 -1.429 0.000 2.590 210 G HA2 0.329 4.288 3.960 -0.000 0.000 0.276 210 G HA3 0.329 4.288 3.960 -0.000 0.000 0.276 210 G C 0.201 174.902 174.900 -0.332 0.000 1.337 210 G CA -0.106 44.514 45.100 -0.801 0.000 1.030 210 G HN 0.179 nan 8.290 nan 0.000 0.534 211 S N -1.035 114.593 115.700 -0.120 0.000 2.515 211 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 211 S C 0.057 174.683 174.600 0.043 0.000 1.265 211 S CA -0.274 57.908 58.200 -0.031 0.000 1.079 211 S CB 0.722 63.907 63.200 -0.024 0.000 0.877 211 S HN 0.437 nan 8.310 nan 0.000 0.493 212 V N 4.880 124.790 119.914 -0.006 0.000 2.604 212 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 212 V C -0.242 175.799 176.094 -0.088 0.000 1.043 212 V CA -0.910 61.342 62.300 -0.080 0.000 0.888 212 V CB 1.862 33.546 31.823 -0.232 0.000 0.995 212 V HN 1.019 nan 8.190 nan 0.000 0.429 213 N N 0.561 119.193 118.700 -0.113 0.000 2.902 213 N HA 0.319 5.059 4.740 -0.000 0.000 0.268 213 N C 0.703 176.150 175.510 -0.104 0.000 1.450 213 N CA -0.165 52.843 53.050 -0.070 0.000 0.819 213 N CB 0.954 39.422 38.487 -0.030 0.000 1.540 213 N HN 0.473 nan 8.380 nan 0.000 0.545 214 T N -3.769 110.746 114.554 -0.064 0.000 2.977 214 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 214 T C 1.028 175.689 174.700 -0.065 0.000 1.105 214 T CA 1.607 63.665 62.100 -0.071 0.000 1.116 214 T CB -0.293 68.553 68.868 -0.038 0.000 0.878 214 T HN 0.698 nan 8.240 nan 0.000 0.509 215 E N 1.820 121.987 120.200 -0.054 0.000 2.216 215 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 215 E C 1.968 178.537 176.600 -0.051 0.000 0.973 215 E CA 0.708 57.082 56.400 -0.043 0.000 0.851 215 E CB 0.090 29.773 29.700 -0.028 0.000 0.804 215 E HN 0.671 nan 8.360 nan 0.000 0.477 216 N N 0.496 119.156 118.700 -0.068 0.000 2.220 216 N HA -0.068 4.672 4.740 -0.000 0.000 0.195 216 N C 1.868 177.322 175.510 -0.094 0.000 1.123 216 N CA 0.682 53.691 53.050 -0.069 0.000 0.874 216 N CB -0.554 37.899 38.487 -0.057 0.000 0.995 216 N HN 0.316 nan 8.380 nan 0.000 0.498 217 C N -0.521 118.689 119.300 -0.150 0.000 2.413 217 C HA 0.087 4.547 4.460 -0.000 0.000 0.276 217 C C 2.666 177.663 174.990 0.012 0.000 1.248 217 C CA 0.674 59.568 59.018 -0.208 0.000 1.742 217 C CB -1.393 26.117 27.740 -0.383 0.000 2.017 217 C HN 0.348 nan 8.230 nan 0.000 0.481 218 S N 2.178 117.870 115.700 -0.012 0.000 2.356 218 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 218 S C 2.220 176.823 174.600 0.005 0.000 1.032 218 S CA 2.029 60.233 58.200 0.008 0.000 1.005 218 S CB -0.574 62.619 63.200 -0.012 0.000 0.867 218 S HN 0.955 nan 8.310 nan 0.000 0.449 219 S N 1.118 116.810 115.700 -0.013 0.000 2.474 219 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 219 S C 1.636 176.215 174.600 -0.034 0.000 0.997 219 S CA 0.559 58.744 58.200 -0.024 0.000 0.949 219 S CB -0.410 62.770 63.200 -0.033 0.000 0.766 219 S HN 0.368 nan 8.310 nan 0.000 0.517 220 L N -0.185 121.032 121.223 -0.010 0.000 2.130 220 L HA 0.258 4.598 4.340 -0.000 0.000 0.200 220 L C 2.433 179.305 176.870 0.003 0.000 1.075 220 L CA 0.610 55.440 54.840 -0.016 0.000 0.768 220 L CB -0.406 41.685 42.059 0.054 0.000 0.933 220 L HN 0.274 nan 8.230 nan 0.000 0.451 221 I N -0.005 120.609 120.570 0.072 0.000 2.423 221 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 221 I C 2.465 178.523 176.117 -0.099 0.000 1.151 221 I CA 1.378 62.591 61.300 -0.145 0.000 1.421 221 I CB -0.282 37.583 38.000 -0.226 0.000 1.079 221 I HN 0.289 nan 8.210 nan 0.000 0.431 222 Q N 0.334 120.115 119.800 -0.032 0.000 2.170 222 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 222 Q C 0.783 176.785 176.000 0.002 0.000 0.976 222 Q CA 0.658 56.460 55.803 -0.001 0.000 0.858 222 Q CB -0.553 28.184 28.738 -0.002 0.000 0.907 222 Q HN 0.558 nan 8.270 nan 0.000 0.433 223 Q N 0.503 120.284 119.800 -0.031 0.000 2.369 223 Q HA -0.025 4.315 4.340 -0.000 0.000 0.295 223 Q C 1.526 177.527 176.000 0.001 0.000 1.075 223 Q CA 0.917 56.698 55.803 -0.036 0.000 0.941 223 Q CB 0.093 28.773 28.738 -0.096 0.000 1.260 223 Q HN 0.462 nan 8.270 nan 0.000 0.417 224 E N 3.032 123.240 120.200 0.013 0.000 2.038 224 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 224 E C 0.701 177.336 176.600 0.059 0.000 1.000 224 E CA 1.865 58.288 56.400 0.037 0.000 0.803 224 E CB -0.179 nan 29.700 nan 0.000 0.750 224 E HN 0.636 nan 8.360 nan 0.000 0.448 225 D N -0.724 119.712 120.400 0.060 0.000 2.336 225 D HA 0.210 4.850 4.640 -0.000 0.000 0.228 225 D C -0.150 176.259 176.300 0.181 0.000 1.120 225 D CA -0.020 54.055 54.000 0.125 0.000 0.839 225 D CB 0.219 41.112 40.800 0.155 0.000 0.932 225 D HN 0.400 nan 8.370 nan 0.000 0.509 226 I N 1.418 122.012 120.570 0.040 0.000 2.330 226 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 226 I C 0.320 176.471 176.117 0.056 0.000 1.001 226 I CA -0.394 60.888 61.300 -0.030 0.000 1.193 226 I CB 1.585 39.424 38.000 -0.268 0.000 1.345 226 I HN -0.314 nan 8.210 nan 0.000 0.461 227 D N 5.459 125.936 120.400 0.129 0.000 2.368 227 D HA 0.329 4.969 4.640 -0.000 0.000 0.218 227 D C 0.736 177.041 176.300 0.009 0.000 1.112 227 D CA 0.309 54.436 54.000 0.211 0.000 0.834 227 D CB 1.204 42.151 40.800 0.245 0.000 0.953 227 D HN 0.809 nan 8.370 nan 0.000 0.505 228 G N 0.213 108.783 108.800 -0.382 0.000 2.320 228 G HA2 0.261 4.221 3.960 -0.000 0.000 0.274 228 G HA3 0.261 4.221 3.960 -0.000 0.000 0.274 228 G C -1.655 172.790 174.900 -0.758 0.000 1.324 228 G CA -1.012 43.605 45.100 -0.806 0.000 0.957 228 G HN 0.046 nan 8.290 nan 0.000 0.481 229 F N -1.781 118.266 119.950 0.163 0.000 2.711 229 F HA 0.792 5.318 4.527 -0.000 0.000 0.313 229 F C -0.699 175.214 175.800 0.188 0.000 1.141 229 F CA -1.289 56.818 58.000 0.179 0.000 0.941 229 F CB 1.699 40.795 39.000 0.160 0.000 1.349 229 F HN 0.583 nan 8.300 nan 0.000 0.464 230 L N 2.616 124.057 121.223 0.364 0.000 2.335 230 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 230 L C -1.069 175.920 176.870 0.199 0.000 1.037 230 L CA -0.573 54.414 54.840 0.246 0.000 0.895 230 L CB 0.554 42.690 42.059 0.128 0.000 1.266 230 L HN 0.459 nan 8.230 nan 0.000 0.439 231 V N 4.772 124.834 119.914 0.245 0.000 2.614 231 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 231 V C 1.079 177.247 176.094 0.124 0.000 1.049 231 V CA 0.391 62.803 62.300 0.186 0.000 1.038 231 V CB 0.677 32.698 31.823 0.330 0.000 0.980 231 V HN 0.825 nan 8.190 nan 0.000 0.481 232 G N 2.142 111.001 108.800 0.099 0.000 3.223 232 G HA2 0.052 4.012 3.960 -0.000 0.000 0.198 232 G HA3 0.052 4.012 3.960 -0.000 0.000 0.198 232 G C 0.952 175.908 174.900 0.092 0.000 1.980 232 G CA -0.014 45.146 45.100 0.100 0.000 0.828 232 G HN 0.571 nan 8.290 nan 0.000 0.680 233 N N 1.228 119.971 118.700 0.072 0.000 2.137 233 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 233 N C 2.320 177.866 175.510 0.060 0.000 1.017 233 N CA 1.359 54.441 53.050 0.053 0.000 0.859 233 N CB -0.473 38.037 38.487 0.037 0.000 1.002 233 N HN 0.352 nan 8.380 nan 0.000 0.428 234 A N 0.847 123.715 122.820 0.081 0.000 1.978 234 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 234 A C 2.278 179.968 177.584 0.177 0.000 1.170 234 A CA 1.894 54.006 52.037 0.126 0.000 0.636 234 A CB -0.667 18.416 19.000 0.137 0.000 0.810 234 A HN 0.475 nan 8.150 nan 0.000 0.448 235 S N -0.570 115.167 115.700 0.062 0.000 2.555 235 S HA 0.099 4.569 4.470 -0.000 0.000 0.230 235 S C 1.328 175.979 174.600 0.085 0.000 0.978 235 S CA 0.865 58.923 58.200 -0.237 0.000 0.934 235 S CB -0.447 62.512 63.200 -0.402 0.000 0.766 235 S HN 0.466 nan 8.310 nan 0.000 0.533 236 L N -0.064 121.179 121.223 0.034 0.000 2.592 236 L HA 0.308 4.648 4.340 -0.000 0.000 0.227 236 L C 0.614 177.443 176.870 -0.069 0.000 1.127 236 L CA 0.213 54.969 54.840 -0.140 0.000 0.884 236 L CB -0.051 41.911 42.059 -0.162 0.000 1.065 236 L HN 0.166 nan 8.230 nan 0.000 0.457 237 K N -0.141 120.312 120.400 0.088 0.000 2.166 237 K HA 0.242 4.562 4.320 -0.000 0.000 0.245 237 K C 0.451 177.211 176.600 0.267 0.000 0.967 237 K CA -0.577 55.778 56.287 0.115 0.000 0.863 237 K CB 1.590 34.156 32.500 0.109 0.000 1.107 237 K HN -0.064 nan 8.250 nan 0.000 0.436 238 E N 0.290 120.612 120.200 0.204 0.000 2.208 238 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 238 E C 1.265 178.034 176.600 0.282 0.000 0.988 238 E CA 1.078 57.655 56.400 0.295 0.000 0.828 238 E CB 0.031 29.826 29.700 0.158 0.000 0.763 238 E HN 0.567 nan 8.360 nan 0.000 0.478 239 S N 0.793 116.609 115.700 0.193 0.000 2.595 239 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 239 S C 1.571 176.251 174.600 0.134 0.000 0.974 239 S CA 0.127 58.403 58.200 0.127 0.000 0.942 239 S CB -0.494 62.755 63.200 0.082 0.000 0.766 239 S HN 0.287 nan 8.310 nan 0.000 0.536 240 F N 3.553 123.542 119.950 0.065 0.000 2.269 240 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 240 F C 2.075 177.793 175.800 -0.135 0.000 1.082 240 F CA 1.042 59.029 58.000 -0.022 0.000 1.360 240 F CB -0.472 38.540 39.000 0.021 0.000 1.041 240 F HN 0.187 nan 8.300 nan 0.000 0.512 241 V N -2.086 117.728 119.914 -0.167 0.000 2.490 241 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 241 V C 1.935 177.868 176.094 -0.269 0.000 1.061 241 V CA 2.192 64.332 62.300 -0.266 0.000 1.064 241 V CB -0.965 30.832 31.823 -0.043 0.000 0.670 241 V HN 0.201 nan 8.190 nan 0.000 0.461 242 D N 0.674 120.966 120.400 -0.179 0.000 2.178 242 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 242 D C 2.136 178.310 176.300 -0.210 0.000 0.974 242 D CA 1.600 55.512 54.000 -0.146 0.000 0.841 242 D CB -0.094 40.659 40.800 -0.080 0.000 0.953 242 D HN 0.513 nan 8.370 nan 0.000 0.478 243 I N 0.886 121.263 120.570 -0.321 0.000 2.394 243 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 243 I C 2.160 178.071 176.117 -0.344 0.000 1.136 243 I CA 0.377 61.471 61.300 -0.344 0.000 1.425 243 I CB 0.022 37.759 38.000 -0.439 0.000 1.079 243 I HN -0.030 nan 8.210 nan 0.000 0.425 244 I N 1.050 121.302 120.570 -0.531 0.000 2.163 244 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 244 I C 2.405 178.356 176.117 -0.277 0.000 1.081 244 I CA 1.611 62.631 61.300 -0.465 0.000 1.353 244 I CB -1.161 36.482 38.000 -0.595 0.000 1.054 244 I HN 0.224 nan 8.210 nan 0.000 0.407 245 K N 1.142 121.407 120.400 -0.225 0.000 2.113 245 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 245 K C 2.089 178.637 176.600 -0.086 0.000 1.047 245 K CA 1.898 58.109 56.287 -0.126 0.000 0.928 245 K CB -0.268 32.177 32.500 -0.092 0.000 0.716 245 K HN 0.416 nan 8.250 nan 0.000 0.446 246 S N 0.164 115.811 115.700 -0.089 0.000 2.500 246 S HA -0.063 4.407 4.470 -0.000 0.000 0.239 246 S C 1.589 176.160 174.600 -0.049 0.000 0.989 246 S CA 0.930 59.104 58.200 -0.045 0.000 0.951 246 S CB 0.058 63.245 63.200 -0.021 0.000 0.759 246 S HN 0.278 nan 8.310 nan 0.000 0.523 247 A N 0.082 122.851 122.820 -0.084 0.000 2.538 247 A HA 0.607 4.927 4.320 -0.000 0.000 0.269 247 A C 0.604 178.202 177.584 0.023 0.000 1.231 247 A CA -0.594 51.356 52.037 -0.144 0.000 0.948 247 A CB -0.059 18.773 19.000 -0.281 0.000 1.110 247 A HN 0.512 nan 8.150 nan 0.000 0.529 248 M N 0.000 119.605 119.600 0.009 0.000 2.572 248 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 248 M CA 0.000 55.327 55.300 0.045 0.000 0.988 248 M CB 0.000 32.605 32.600 0.008 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411