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 2vfi_1_A 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 VYEPLWAIGT 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 0.000 176.259 176.300 -0.068 0.000 0.893 3 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 3 R CB 0.000 30.313 30.300 0.022 0.000 0.687 4 K N 4.190 124.599 120.400 0.015 0.000 2.258 4 K HA 0.217 4.537 4.320 0.001 0.000 0.284 4 K C -0.708 175.989 176.600 0.161 0.000 1.051 4 K CA -0.447 55.858 56.287 0.030 0.000 0.923 4 K CB 0.450 33.006 32.500 0.093 0.000 1.046 4 K HN 0.363 nan 8.250 nan 0.000 0.474 5 Y N 2.682 123.020 120.300 0.064 0.000 2.426 5 Y HA 0.123 4.673 4.550 0.001 0.000 0.344 5 Y C -0.160 175.809 175.900 0.114 0.000 1.256 5 Y CA -0.260 57.872 58.100 0.053 0.000 1.451 5 Y CB 0.332 38.779 38.460 -0.022 0.000 1.342 5 Y HN 0.469 nan 8.280 nan 0.000 0.600 6 F N 1.388 121.390 119.950 0.087 0.000 2.941 6 F HA 0.488 5.015 4.527 0.000 0.000 0.359 6 F C -1.593 174.191 175.800 -0.028 0.000 1.231 6 F CA -0.790 57.223 58.000 0.022 0.000 1.089 6 F CB 0.716 39.744 39.000 0.047 0.000 1.407 6 F HN 0.071 nan 8.300 nan 0.000 0.538 7 V N 5.565 125.402 119.914 -0.128 0.000 2.328 7 V HA 0.765 4.885 4.120 0.001 0.000 0.278 7 V C 0.060 176.169 176.094 0.024 0.000 1.021 7 V CA -0.484 61.832 62.300 0.027 0.000 0.838 7 V CB 1.006 32.803 31.823 -0.044 0.000 0.999 7 V HN 0.813 nan 8.190 nan 0.000 0.447 8 A N 4.189 127.162 122.820 0.254 0.000 2.337 8 A HA 0.907 5.228 4.320 0.001 0.000 0.329 8 A C 0.100 177.878 177.584 0.323 0.000 1.146 8 A CA -0.455 51.754 52.037 0.287 0.000 0.800 8 A CB 1.418 20.719 19.000 0.502 0.000 1.220 8 A HN 1.216 nan 8.150 nan 0.000 0.472 9 A N 2.605 125.533 122.820 0.180 0.000 2.322 9 A HA 0.529 4.850 4.320 0.001 0.000 0.327 9 A C -0.194 177.411 177.584 0.035 0.000 1.394 9 A CA -0.599 51.390 52.037 -0.080 0.000 0.921 9 A CB -0.179 18.564 19.000 -0.429 0.000 1.153 9 A HN 0.711 nan 8.150 nan 0.000 0.523 10 N N 2.917 121.682 118.700 0.109 0.000 2.521 10 N HA 0.109 4.849 4.740 0.001 0.000 0.236 10 N C 0.165 175.797 175.510 0.204 0.000 1.067 10 N CA -0.623 52.493 53.050 0.110 0.000 0.939 10 N CB 0.110 38.608 38.487 0.018 0.000 1.201 10 N HN 0.681 nan 8.380 nan 0.000 0.511 11 W N 3.537 124.857 121.300 0.034 0.000 2.699 11 W HA 0.085 4.745 4.660 0.000 0.000 0.249 11 W C 1.086 177.603 176.519 -0.003 0.000 1.280 11 W CA -0.206 57.136 57.345 -0.005 0.000 1.345 11 W CB -0.568 28.890 29.460 -0.002 0.000 1.128 11 W HN 0.522 nan 8.180 nan 0.000 0.642 12 K N -1.330 119.183 120.400 0.190 0.000 2.009 12 K HA -0.355 3.966 4.320 0.001 0.000 0.262 12 K C 0.258 176.921 176.600 0.105 0.000 1.647 12 K CA 1.285 57.619 56.287 0.077 0.000 0.655 12 K CB -1.663 30.862 32.500 0.042 0.000 0.797 12 K HN 0.012 nan 8.250 nan 0.000 0.855 13 C N 3.299 122.637 119.300 0.063 0.000 2.484 13 C HA 0.363 4.824 4.460 0.001 0.000 0.494 13 C C -0.766 174.261 174.990 0.061 0.000 1.052 13 C CA -0.185 58.869 59.018 0.060 0.000 1.307 13 C CB -2.365 25.391 27.740 0.027 0.000 1.464 13 C HN 0.444 nan 8.230 nan 0.000 0.564 14 N N 0.785 119.540 118.700 0.092 0.000 2.329 14 N HA 0.814 5.555 4.740 0.001 0.000 0.282 14 N C -0.600 174.919 175.510 0.016 0.000 1.198 14 N CA 0.390 53.456 53.050 0.026 0.000 0.790 14 N CB 1.970 40.432 38.487 -0.041 0.000 1.579 14 N HN 0.760 nan 8.380 nan 0.000 0.475 15 G N -0.229 108.529 108.800 -0.069 0.000 2.465 15 G HA2 0.237 4.198 3.960 0.001 0.000 0.681 15 G HA3 0.237 4.198 3.960 0.001 0.000 0.681 15 G C -0.869 173.948 174.900 -0.138 0.000 1.340 15 G CA -0.498 44.474 45.100 -0.212 0.000 0.884 15 G HN 0.743 nan 8.290 nan 0.000 0.650 16 T N -0.927 113.488 114.554 -0.230 0.000 2.910 16 T HA 0.701 5.052 4.350 0.001 0.000 0.287 16 T C 1.698 176.251 174.700 -0.243 0.000 1.050 16 T CA -0.313 61.697 62.100 -0.150 0.000 1.011 16 T CB 1.668 70.479 68.868 -0.096 0.000 1.195 16 T HN 0.742 nan 8.240 nan 0.000 0.540 17 L N 0.210 121.326 121.223 -0.178 0.000 2.079 17 L HA -0.063 4.277 4.340 0.001 0.000 0.210 17 L C 2.874 179.701 176.870 -0.072 0.000 1.081 17 L CA 1.339 56.025 54.840 -0.258 0.000 0.752 17 L CB -0.404 41.455 42.059 -0.333 0.000 0.896 17 L HN 0.694 nan 8.230 nan 0.000 0.433 18 E N -0.349 119.802 120.200 -0.082 0.000 2.076 18 E HA -0.122 4.228 4.350 0.001 0.000 0.190 18 E C 2.436 178.980 176.600 -0.095 0.000 0.979 18 E CA 1.422 57.788 56.400 -0.056 0.000 0.807 18 E CB -0.156 29.510 29.700 -0.057 0.000 0.761 18 E HN 0.502 nan 8.360 nan 0.000 0.454 19 S N 0.811 116.422 115.700 -0.148 0.000 2.382 19 S HA -0.102 4.368 4.470 0.001 0.000 0.228 19 S C 2.204 176.628 174.600 -0.293 0.000 1.027 19 S CA 0.805 58.877 58.200 -0.212 0.000 0.991 19 S CB -0.525 62.529 63.200 -0.243 0.000 0.823 19 S HN 0.153 nan 8.310 nan 0.000 0.469 20 I N 1.703 122.096 120.570 -0.295 0.000 2.252 20 I HA -0.134 4.037 4.170 0.001 0.000 0.245 20 I C 2.733 178.733 176.117 -0.195 0.000 1.102 20 I CA 1.564 62.678 61.300 -0.310 0.000 1.385 20 I CB -0.329 37.570 38.000 -0.168 0.000 1.064 20 I HN 0.306 nan 8.210 nan 0.000 0.414 21 K N 0.878 121.232 120.400 -0.076 0.000 2.074 21 K HA -0.231 4.089 4.320 0.001 0.000 0.209 21 K C 2.234 178.766 176.600 -0.113 0.000 1.048 21 K CA 2.196 58.438 56.287 -0.076 0.000 0.926 21 K CB -0.444 32.062 32.500 0.009 0.000 0.713 21 K HN 0.138 nan 8.250 nan 0.000 0.444 22 S N -0.759 114.863 115.700 -0.129 0.000 2.371 22 S HA -0.033 4.437 4.470 0.001 0.000 0.224 22 S C 1.734 176.233 174.600 -0.168 0.000 1.029 22 S CA 0.916 59.042 58.200 -0.122 0.000 0.978 22 S CB -0.338 62.795 63.200 -0.111 0.000 0.833 22 S HN 0.357 nan 8.310 nan 0.000 0.466 23 L N 1.294 122.346 121.223 -0.286 0.000 2.072 23 L HA 0.076 4.416 4.340 0.001 0.000 0.205 23 L C 2.572 179.098 176.870 -0.574 0.000 1.079 23 L CA 2.101 56.676 54.840 -0.442 0.000 0.752 23 L CB -1.284 40.377 42.059 -0.662 0.000 0.906 23 L HN 0.293 nan 8.230 nan 0.000 0.436 24 T N -0.820 113.474 114.554 -0.432 0.000 2.881 24 T HA -0.163 4.187 4.350 0.001 0.000 0.270 24 T C 1.864 176.490 174.700 -0.122 0.000 1.068 24 T CA 1.350 63.258 62.100 -0.319 0.000 1.131 24 T CB -0.301 68.443 68.868 -0.207 0.000 0.871 24 T HN 0.403 nan 8.240 nan 0.000 0.479 25 N N 0.162 118.810 118.700 -0.086 0.000 2.216 25 N HA -0.026 4.715 4.740 0.001 0.000 0.183 25 N C 1.982 177.539 175.510 0.079 0.000 1.017 25 N CA 1.219 54.269 53.050 -0.000 0.000 0.861 25 N CB -0.142 38.335 38.487 -0.018 0.000 0.986 25 N HN 0.303 nan 8.380 nan 0.000 0.428 26 S N 0.209 115.966 115.700 0.094 0.000 2.406 26 S HA 0.010 4.481 4.470 0.001 0.000 0.228 26 S C 1.652 176.484 174.600 0.387 0.000 1.020 26 S CA 0.422 58.744 58.200 0.204 0.000 0.965 26 S CB -0.234 63.084 63.200 0.197 0.000 0.798 26 S HN 0.249 nan 8.310 nan 0.000 0.488 27 F N 2.851 122.857 119.950 0.094 0.000 2.102 27 F HA -0.031 4.496 4.527 0.001 0.000 0.298 27 F C 2.201 178.219 175.800 0.362 0.000 1.105 27 F CA 0.476 58.564 58.000 0.147 0.000 1.239 27 F CB -1.221 37.642 39.000 -0.230 0.000 0.991 27 F HN 0.168 nan 8.300 nan 0.000 0.474 28 N N 0.460 119.426 118.700 0.444 0.000 2.289 28 N HA -0.156 4.585 4.740 0.001 0.000 0.184 28 N C 1.366 177.052 175.510 0.292 0.000 1.016 28 N CA 0.858 54.159 53.050 0.418 0.000 0.872 28 N CB -0.630 37.994 38.487 0.228 0.000 0.973 28 N HN 0.243 nan 8.380 nan 0.000 0.433 29 N N 0.622 119.466 118.700 0.240 0.000 2.381 29 N HA -0.075 4.665 4.740 0.001 0.000 0.182 29 N C 0.335 175.943 175.510 0.162 0.000 1.025 29 N CA 0.084 53.232 53.050 0.163 0.000 0.888 29 N CB -0.197 38.370 38.487 0.133 0.000 0.965 29 N HN 0.235 nan 8.380 nan 0.000 0.438 30 L N 1.736 123.100 121.223 0.235 0.000 2.361 30 L HA 0.112 4.452 4.340 0.001 0.000 0.278 30 L C -0.267 176.718 176.870 0.191 0.000 1.113 30 L CA -0.392 54.575 54.840 0.212 0.000 0.849 30 L CB 0.310 42.518 42.059 0.247 0.000 1.155 30 L HN -0.060 nan 8.230 nan 0.000 0.452 31 D N 5.211 125.677 120.400 0.110 0.000 2.339 31 D HA 0.378 5.019 4.640 0.001 0.000 0.241 31 D C -0.961 175.393 176.300 0.090 0.000 1.183 31 D CA 0.043 54.060 54.000 0.029 0.000 0.859 31 D CB 0.123 40.928 40.800 0.007 0.000 1.067 31 D HN 0.315 nan 8.370 nan 0.000 0.484 32 F N 1.206 121.088 119.950 -0.114 0.000 2.626 32 F HA 0.451 4.979 4.527 0.001 0.000 0.311 32 F C -1.030 174.692 175.800 -0.131 0.000 1.088 32 F CA -1.340 56.584 58.000 -0.128 0.000 0.949 32 F CB 1.212 40.109 39.000 -0.171 0.000 1.322 32 F HN -0.012 nan 8.300 nan 0.000 0.461 33 D N 3.997 124.410 120.400 0.021 0.000 2.347 33 D HA 0.310 4.951 4.640 0.001 0.000 0.235 33 D C -1.684 174.633 176.300 0.029 0.000 1.149 33 D CA -2.524 51.438 54.000 -0.063 0.000 0.850 33 D CB 1.722 42.515 40.800 -0.011 0.000 1.061 33 D HN 0.347 nan 8.370 nan 0.000 0.487 34 P HA -0.056 nan 4.420 nan 0.000 0.226 34 P C 0.915 178.241 177.300 0.042 0.000 1.153 34 P CA 0.438 63.547 63.100 0.015 0.000 0.777 34 P CB 0.474 32.106 31.700 -0.114 0.000 0.794 35 S N -0.343 115.364 115.700 0.012 0.000 2.461 35 S HA 0.039 4.509 4.470 0.001 0.000 0.228 35 S C 1.744 176.363 174.600 0.032 0.000 1.005 35 S CA 0.733 58.946 58.200 0.021 0.000 0.942 35 S CB -0.173 63.028 63.200 0.001 0.000 0.776 35 S HN 0.202 nan 8.310 nan 0.000 0.514 36 K N 0.149 120.572 120.400 0.039 0.000 2.308 36 K HA 0.314 4.634 4.320 0.001 0.000 0.197 36 K C -0.100 176.527 176.600 0.046 0.000 1.049 36 K CA 0.211 56.517 56.287 0.030 0.000 0.991 36 K CB 0.196 32.711 32.500 0.025 0.000 0.836 36 K HN 0.239 nan 8.250 nan 0.000 0.500 37 L N 1.482 122.756 121.223 0.085 0.000 2.464 37 L HA 0.356 4.696 4.340 0.001 0.000 0.266 37 L C -1.842 175.052 176.870 0.040 0.000 0.965 37 L CA -0.474 54.406 54.840 0.066 0.000 0.833 37 L CB 2.053 44.132 42.059 0.032 0.000 1.296 37 L HN -0.138 nan 8.230 nan 0.000 0.405 38 D N 4.056 124.441 120.400 -0.024 0.000 2.295 38 D HA 0.448 5.089 4.640 0.001 0.000 0.248 38 D C -0.797 175.260 176.300 -0.405 0.000 1.154 38 D CA 0.227 54.123 54.000 -0.174 0.000 0.857 38 D CB 2.026 42.702 40.800 -0.207 0.000 1.117 38 D HN 0.300 nan 8.370 nan 0.000 0.468 39 V N 3.252 122.955 119.914 -0.352 0.000 2.409 39 V HA 0.291 4.411 4.120 0.001 0.000 0.290 39 V C 0.048 176.018 176.094 -0.207 0.000 1.017 39 V CA -0.800 61.290 62.300 -0.350 0.000 0.841 39 V CB 1.838 33.346 31.823 -0.524 0.000 1.003 39 V HN 0.224 nan 8.190 nan 0.000 0.426 40 V N 5.215 124.919 119.914 -0.350 0.000 2.555 40 V HA 0.594 4.715 4.120 0.001 0.000 0.302 40 V C -0.187 175.697 176.094 -0.350 0.000 1.038 40 V CA -0.753 61.282 62.300 -0.442 0.000 0.887 40 V CB 2.094 33.431 31.823 -0.809 0.000 0.991 40 V HN 0.553 nan 8.190 nan 0.000 0.434 41 V N 4.443 124.072 119.914 -0.476 0.000 2.459 41 V HA 0.506 4.626 4.120 0.001 0.000 0.295 41 V C -0.837 174.799 176.094 -0.763 0.000 1.029 41 V CA -0.338 61.602 62.300 -0.601 0.000 0.874 41 V CB 1.552 32.982 31.823 -0.656 0.000 0.985 41 V HN 0.736 nan 8.190 nan 0.000 0.438 42 F N 6.700 126.377 119.950 -0.455 0.000 2.363 42 F HA 0.439 4.966 4.527 0.001 0.000 0.366 42 F C -1.993 173.672 175.800 -0.225 0.000 1.083 42 F CA -2.116 55.751 58.000 -0.221 0.000 1.176 42 F CB 1.332 40.276 39.000 -0.093 0.000 1.432 42 F HN 0.347 nan 8.300 nan 0.000 0.482 43 P HA 0.179 nan 4.420 nan 0.000 0.282 43 P C -0.122 177.358 177.300 0.299 0.000 1.287 43 P CA -0.277 62.953 63.100 0.218 0.000 0.792 43 P CB 1.360 33.185 31.700 0.209 0.000 1.163 44 V N 0.852 120.985 119.914 0.365 0.000 2.872 44 V HA -0.078 4.043 4.120 0.001 0.000 0.307 44 V C 2.297 178.492 176.094 0.168 0.000 1.072 44 V CA 1.060 63.484 62.300 0.207 0.000 1.148 44 V CB -0.089 31.806 31.823 0.120 0.000 0.954 44 V HN 0.801 nan 8.190 nan 0.000 0.490 45 S N 3.578 119.328 115.700 0.084 0.000 2.380 45 S HA -0.200 4.270 4.470 0.001 0.000 0.229 45 S C 1.642 176.290 174.600 0.079 0.000 1.043 45 S CA 1.738 59.981 58.200 0.072 0.000 1.038 45 S CB -0.880 62.323 63.200 0.005 0.000 0.872 45 S HN 1.107 nan 8.310 nan 0.000 0.456 46 V N -0.868 119.037 119.914 -0.016 0.000 2.970 46 V HA 0.066 4.186 4.120 0.001 0.000 0.260 46 V C 1.837 177.946 176.094 0.025 0.000 1.100 46 V CA 1.517 63.792 62.300 -0.042 0.000 1.122 46 V CB -1.548 30.191 31.823 -0.141 0.000 0.721 46 V HN 0.618 nan 8.190 nan 0.000 0.483 47 H N -2.282 116.875 119.070 0.145 0.000 2.553 47 H HA 0.157 4.713 4.556 0.001 0.000 0.265 47 H C 1.790 177.239 175.328 0.202 0.000 0.964 47 H CA 0.736 56.889 56.048 0.175 0.000 1.156 47 H CB 0.160 30.042 29.762 0.201 0.000 1.411 47 H HN 0.534 nan 8.280 nan 0.000 0.558 48 Y N 1.827 122.239 120.300 0.186 0.000 2.114 48 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 48 Y C 1.794 177.752 175.900 0.096 0.000 1.143 48 Y CA 1.728 59.895 58.100 0.111 0.000 1.135 48 Y CB -0.030 38.471 38.460 0.067 0.000 0.980 48 Y HN 0.133 nan 8.280 nan 0.000 0.499 49 D N -1.192 119.360 120.400 0.254 0.000 2.117 49 D HA -0.211 4.429 4.640 0.001 0.000 0.197 49 D C 2.013 178.357 176.300 0.074 0.000 0.987 49 D CA 1.888 55.978 54.000 0.150 0.000 0.829 49 D CB -0.553 40.355 40.800 0.178 0.000 0.961 49 D HN 0.510 nan 8.370 nan 0.000 0.460 50 H N 0.002 119.095 119.070 0.039 0.000 2.353 50 H HA -0.064 4.493 4.556 0.001 0.000 0.300 50 H C 1.785 177.095 175.328 -0.030 0.000 1.090 50 H CA 2.292 58.352 56.048 0.020 0.000 1.327 50 H CB -0.193 29.607 29.762 0.063 0.000 1.383 50 H HN -0.012 nan 8.280 nan 0.000 0.508 51 T N -0.027 114.493 114.554 -0.057 0.000 2.777 51 T HA -0.122 4.229 4.350 0.001 0.000 0.266 51 T C 2.040 176.580 174.700 -0.267 0.000 1.040 51 T CA 1.443 63.446 62.100 -0.161 0.000 1.141 51 T CB -0.165 68.639 68.868 -0.105 0.000 0.868 51 T HN 0.190 nan 8.240 nan 0.000 0.444 52 R N 1.546 121.836 120.500 -0.350 0.000 2.092 52 R HA 0.066 4.406 4.340 0.001 0.000 0.231 52 R C 2.169 178.372 176.300 -0.162 0.000 1.119 52 R CA 1.492 57.400 56.100 -0.320 0.000 0.970 52 R CB -0.267 29.774 30.300 -0.432 0.000 0.864 52 R HN 0.284 nan 8.270 nan 0.000 0.440 53 K N -0.173 120.145 120.400 -0.136 0.000 2.026 53 K HA -0.102 4.219 4.320 0.001 0.000 0.208 53 K C 1.999 178.534 176.600 -0.109 0.000 1.048 53 K CA 1.768 57.999 56.287 -0.093 0.000 0.929 53 K CB -0.185 32.271 32.500 -0.073 0.000 0.713 53 K HN 0.195 nan 8.250 nan 0.000 0.439 54 L N 0.628 121.744 121.223 -0.178 0.000 2.131 54 L HA -0.064 4.277 4.340 0.001 0.000 0.206 54 L C 0.626 177.439 176.870 -0.094 0.000 1.087 54 L CA -0.039 54.702 54.840 -0.165 0.000 0.767 54 L CB -0.118 41.779 42.059 -0.271 0.000 0.917 54 L HN 0.101 nan 8.230 nan 0.000 0.441 55 L N 0.904 122.068 121.223 -0.097 0.000 2.416 55 L HA 0.062 4.403 4.340 0.001 0.000 0.272 55 L C 0.469 177.392 176.870 0.088 0.000 1.161 55 L CA 0.484 55.312 54.840 -0.019 0.000 0.845 55 L CB 0.451 42.468 42.059 -0.070 0.000 1.119 55 L HN 0.174 nan 8.230 nan 0.000 0.464 56 Q N 1.073 121.004 119.800 0.217 0.000 2.421 56 Q HA 0.049 4.390 4.340 0.001 0.000 0.255 56 Q C 1.218 177.319 176.000 0.168 0.000 1.013 56 Q CA 0.462 56.368 55.803 0.172 0.000 0.895 56 Q CB 0.651 29.487 28.738 0.164 0.000 1.271 56 Q HN 0.804 nan 8.270 nan 0.000 0.460 57 S N 1.347 117.084 115.700 0.060 0.000 2.469 57 S HA -0.199 4.271 4.470 0.001 0.000 0.238 57 S C 1.433 176.036 174.600 0.005 0.000 0.998 57 S CA 1.281 59.503 58.200 0.037 0.000 0.957 57 S CB -0.192 63.012 63.200 0.007 0.000 0.764 57 S HN 0.693 nan 8.310 nan 0.000 0.514 58 K N 0.323 120.667 120.400 -0.093 0.000 2.209 58 K HA -0.023 4.297 4.320 0.001 0.000 0.204 58 K C -0.136 176.389 176.600 -0.126 0.000 1.048 58 K CA 0.508 56.617 56.287 -0.296 0.000 0.940 58 K CB -0.537 31.490 32.500 -0.788 0.000 0.729 58 K HN 0.429 nan 8.250 nan 0.000 0.451 59 F N 2.678 122.712 119.950 0.140 0.000 2.438 59 F HA 0.153 4.681 4.527 0.001 0.000 0.356 59 F C 0.543 176.364 175.800 0.036 0.000 1.099 59 F CA -0.712 57.383 58.000 0.159 0.000 1.185 59 F CB 1.303 40.385 39.000 0.137 0.000 1.115 59 F HN -0.083 nan 8.300 nan 0.000 0.526 60 S N 1.127 116.920 115.700 0.155 0.000 2.617 60 S HA 0.588 5.058 4.470 0.001 0.000 0.269 60 S C 0.054 174.631 174.600 -0.038 0.000 1.292 60 S CA -0.764 57.487 58.200 0.085 0.000 1.010 60 S CB 1.220 64.473 63.200 0.088 0.000 0.944 60 S HN 0.701 nan 8.310 nan 0.000 0.536 61 T N -1.342 113.217 114.554 0.008 0.000 2.906 61 T HA 0.881 5.232 4.350 0.001 0.000 0.295 61 T C -0.149 174.575 174.700 0.040 0.000 1.075 61 T CA -0.745 61.289 62.100 -0.111 0.000 1.005 61 T CB 1.912 70.683 68.868 -0.162 0.000 1.136 61 T HN 0.837 nan 8.240 nan 0.000 0.498 62 G N 0.284 109.036 108.800 -0.080 0.000 2.606 62 G HA2 0.657 4.618 3.960 0.001 0.000 0.300 62 G HA3 0.657 4.618 3.960 0.001 0.000 0.300 62 G C -1.445 173.653 174.900 0.331 0.000 1.360 62 G CA -0.897 44.278 45.100 0.125 0.000 0.783 62 G HN 1.225 nan 8.290 nan 0.000 0.484 63 I N -2.508 118.302 120.570 0.399 0.000 2.693 63 I HA 0.529 4.699 4.170 0.001 0.000 0.303 63 I C 0.634 176.934 176.117 0.304 0.000 1.025 63 I CA -1.067 60.413 61.300 0.301 0.000 1.086 63 I CB 2.422 40.457 38.000 0.058 0.000 1.268 63 I HN 0.527 nan 8.210 nan 0.000 0.440 64 Q N 1.590 121.482 119.800 0.154 0.000 2.435 64 Q HA 0.110 4.450 4.340 0.001 0.000 0.207 64 Q C -0.261 175.700 176.000 -0.065 0.000 0.956 64 Q CA 0.683 56.479 55.803 -0.012 0.000 0.917 64 Q CB 0.026 28.749 28.738 -0.025 0.000 0.997 64 Q HN 0.684 nan 8.270 nan 0.000 0.497 65 N N -1.046 117.636 118.700 -0.029 0.000 2.598 65 N HA 0.344 5.084 4.740 0.001 0.000 0.263 65 N C -2.219 173.269 175.510 -0.036 0.000 1.254 65 N CA -0.524 52.496 53.050 -0.050 0.000 0.863 65 N CB 2.205 40.645 38.487 -0.079 0.000 1.586 65 N HN -0.124 nan 8.380 nan 0.000 0.491 66 V N 0.854 120.740 119.914 -0.045 0.000 2.925 66 V HA 0.656 4.777 4.120 0.001 0.000 0.311 66 V C -0.281 175.775 176.094 -0.063 0.000 1.104 66 V CA -0.556 61.717 62.300 -0.045 0.000 0.954 66 V CB 1.950 33.750 31.823 -0.038 0.000 1.022 66 V HN 0.808 nan 8.190 nan 0.000 0.427 67 S N 3.554 119.221 115.700 -0.055 0.000 2.572 67 S HA 0.206 4.676 4.470 0.001 0.000 0.279 67 S C 1.117 175.623 174.600 -0.156 0.000 1.341 67 S CA 0.421 58.576 58.200 -0.074 0.000 1.043 67 S CB 0.757 63.953 63.200 -0.008 0.000 0.887 67 S HN 0.904 nan 8.310 nan 0.000 0.516 68 K N 2.363 122.579 120.400 -0.307 0.000 2.418 68 K HA 0.086 4.407 4.320 0.001 0.000 0.195 68 K C -0.421 175.848 176.600 -0.552 0.000 1.035 68 K CA 0.440 56.459 56.287 -0.447 0.000 1.003 68 K CB -0.112 32.042 32.500 -0.576 0.000 0.793 68 K HN 0.425 nan 8.250 nan 0.000 0.494 69 F N 1.703 121.484 119.950 -0.283 0.000 2.399 69 F HA 0.449 4.976 4.527 0.000 0.000 0.328 69 F C 1.401 177.056 175.800 -0.242 0.000 1.084 69 F CA -0.817 56.930 58.000 -0.421 0.000 1.053 69 F CB 1.017 39.347 39.000 -1.117 0.000 1.209 69 F HN -0.009 nan 8.300 nan 0.000 0.502 70 G N 0.394 109.236 108.800 0.070 0.000 2.494 70 G HA2 0.114 4.074 3.960 0.001 0.000 0.270 70 G HA3 0.114 4.074 3.960 0.001 0.000 0.270 70 G C -0.370 174.628 174.900 0.163 0.000 1.423 70 G CA -0.788 44.365 45.100 0.089 0.000 1.055 70 G HN 0.523 nan 8.290 nan 0.000 0.536 71 N N 0.064 118.848 118.700 0.141 0.000 2.454 71 N HA 0.493 5.233 4.740 0.001 0.000 0.254 71 N C 0.619 176.254 175.510 0.207 0.000 1.228 71 N CA 1.170 54.312 53.050 0.152 0.000 0.900 71 N CB 1.136 39.672 38.487 0.081 0.000 1.089 71 N HN 1.029 nan 8.380 nan 0.000 0.449 72 G N -0.681 108.221 108.800 0.169 0.000 2.350 72 G HA2 -0.028 3.932 3.960 0.001 0.000 0.276 72 G HA3 -0.028 3.932 3.960 0.001 0.000 0.276 72 G C -1.282 173.458 174.900 -0.267 0.000 1.313 72 G CA -0.762 44.325 45.100 -0.020 0.000 0.903 72 G HN 0.314 nan 8.290 nan 0.000 0.490 73 S N 0.988 116.301 115.700 -0.645 0.000 3.900 73 S HA 0.439 4.910 4.470 0.001 0.000 0.248 73 S C -1.219 172.822 174.600 -0.931 0.000 1.310 73 S CA 0.177 58.008 58.200 -0.616 0.000 0.915 73 S CB -0.795 62.128 63.200 -0.463 0.000 1.588 73 S HN 0.386 nan 8.310 nan 0.000 0.472 74 Y N 0.152 120.374 120.300 -0.129 0.000 2.609 74 Y HA 0.241 4.791 4.550 -0.000 0.000 0.350 74 Y C 0.627 176.490 175.900 -0.062 0.000 1.050 74 Y CA -1.144 56.871 58.100 -0.141 0.000 1.290 74 Y CB -0.090 38.267 38.460 -0.171 0.000 1.094 74 Y HN 0.111 nan 8.280 nan 0.000 0.583 75 T N 1.763 116.333 114.554 0.027 0.000 2.908 75 T HA 0.334 4.685 4.350 0.001 0.000 0.301 75 T C 1.239 175.966 174.700 0.044 0.000 1.019 75 T CA 1.464 63.575 62.100 0.019 0.000 1.152 75 T CB 0.405 69.269 68.868 -0.008 0.000 0.966 75 T HN 1.075 nan 8.240 nan 0.000 0.540 76 G N 2.613 111.432 108.800 0.032 0.000 2.176 76 G HA2 -0.185 3.775 3.960 0.001 0.000 0.253 76 G HA3 -0.185 3.775 3.960 0.001 0.000 0.253 76 G C -0.068 174.848 174.900 0.027 0.000 0.979 76 G CA -0.366 44.747 45.100 0.021 0.000 0.641 76 G HN 0.624 nan 8.290 nan 0.000 0.530 77 E N -0.152 120.085 120.200 0.061 0.000 2.204 77 E HA 0.587 4.937 4.350 0.001 0.000 0.276 77 E C -0.134 176.492 176.600 0.045 0.000 0.974 77 E CA -0.620 55.820 56.400 0.068 0.000 0.815 77 E CB 2.149 31.932 29.700 0.138 0.000 1.119 77 E HN 0.206 nan 8.360 nan 0.000 0.393 78 V N 2.668 122.592 119.914 0.018 0.000 2.313 78 V HA 0.146 4.267 4.120 0.001 0.000 0.278 78 V C 0.544 176.639 176.094 0.001 0.000 1.017 78 V CA -0.708 61.593 62.300 0.001 0.000 0.823 78 V CB 0.862 32.669 31.823 -0.025 0.000 1.010 78 V HN 0.692 nan 8.190 nan 0.000 0.443 79 S N 4.277 119.986 115.700 0.016 0.000 2.600 79 S HA 0.496 4.966 4.470 0.001 0.000 0.265 79 S C 1.445 176.038 174.600 -0.012 0.000 1.325 79 S CA 0.139 58.346 58.200 0.011 0.000 1.002 79 S CB 1.589 64.812 63.200 0.039 0.000 0.921 79 S HN 0.961 nan 8.310 nan 0.000 0.554 80 A N 1.150 123.958 122.820 -0.019 0.000 1.930 80 A HA -0.079 4.242 4.320 0.001 0.000 0.217 80 A C 2.265 179.837 177.584 -0.020 0.000 1.175 80 A CA 1.268 53.290 52.037 -0.026 0.000 0.627 80 A CB -0.870 18.111 19.000 -0.032 0.000 0.815 80 A HN 0.965 nan 8.150 nan 0.000 0.443 81 E N 0.193 120.389 120.200 -0.008 0.000 2.152 81 E HA -0.124 4.227 4.350 0.001 0.000 0.192 81 E C 1.902 178.497 176.600 -0.007 0.000 0.983 81 E CA 1.077 57.474 56.400 -0.004 0.000 0.818 81 E CB -0.519 29.185 29.700 0.008 0.000 0.758 81 E HN 0.652 nan 8.360 nan 0.000 0.467 82 I N 1.834 122.399 120.570 -0.007 0.000 2.252 82 I HA -0.225 3.946 4.170 0.001 0.000 0.245 82 I C 2.724 178.819 176.117 -0.036 0.000 1.102 82 I CA 1.181 62.473 61.300 -0.014 0.000 1.385 82 I CB -0.320 37.675 38.000 -0.009 0.000 1.064 82 I HN 0.124 nan 8.210 nan 0.000 0.414 83 A N 0.698 123.488 122.820 -0.050 0.000 1.902 83 A HA -0.273 4.047 4.320 0.001 0.000 0.217 83 A C 2.244 179.791 177.584 -0.063 0.000 1.181 83 A CA 2.045 54.033 52.037 -0.082 0.000 0.623 83 A CB -0.443 18.509 19.000 -0.080 0.000 0.818 83 A HN 0.267 nan 8.150 nan 0.000 0.443 84 K N 0.671 121.048 120.400 -0.040 0.000 2.057 84 K HA -0.179 4.142 4.320 0.001 0.000 0.207 84 K C 1.560 178.149 176.600 -0.017 0.000 1.049 84 K CA 2.071 58.342 56.287 -0.028 0.000 0.931 84 K CB -0.617 31.869 32.500 -0.023 0.000 0.714 84 K HN 0.445 nan 8.250 nan 0.000 0.440 85 D N -0.340 120.051 120.400 -0.015 0.000 2.144 85 D HA -0.131 4.509 4.640 0.001 0.000 0.199 85 D C 1.494 177.794 176.300 -0.001 0.000 0.984 85 D CA 1.080 55.077 54.000 -0.005 0.000 0.834 85 D CB 0.027 40.825 40.800 -0.003 0.000 0.955 85 D HN 0.299 nan 8.370 nan 0.000 0.465 86 L N -0.036 121.179 121.223 -0.013 0.000 2.599 86 L HA 0.109 4.450 4.340 0.001 0.000 0.230 86 L C 0.168 177.052 176.870 0.024 0.000 1.141 86 L CA 0.033 54.873 54.840 -0.001 0.000 0.877 86 L CB -0.211 41.823 42.059 -0.042 0.000 1.009 86 L HN 0.090 nan 8.230 nan 0.000 0.447 87 N N 0.376 119.084 118.700 0.013 0.000 2.725 87 N HA -0.206 4.534 4.740 0.001 0.000 0.249 87 N C -0.109 175.435 175.510 0.056 0.000 1.103 87 N CA 0.810 53.880 53.050 0.032 0.000 0.707 87 N CB -1.557 36.960 38.487 0.051 0.000 1.043 87 N HN 0.312 nan 8.380 nan 0.000 0.553 88 I N 1.013 121.579 120.570 -0.006 0.000 2.436 88 I HA -0.018 4.152 4.170 0.001 0.000 0.289 88 I C 1.785 177.908 176.117 0.011 0.000 1.083 88 I CA 0.259 61.548 61.300 -0.018 0.000 1.372 88 I CB 0.735 38.574 38.000 -0.268 0.000 1.408 88 I HN 0.130 nan 8.210 nan 0.000 0.516 89 E N 5.327 125.567 120.200 0.066 0.000 2.076 89 E HA -0.062 4.289 4.350 0.001 0.000 0.190 89 E C -0.388 176.076 176.600 -0.225 0.000 0.979 89 E CA 0.904 57.250 56.400 -0.089 0.000 0.807 89 E CB 0.400 30.054 29.700 -0.077 0.000 0.761 89 E HN 0.539 nan 8.360 nan 0.000 0.454 90 Y N -0.509 119.864 120.300 0.120 0.000 2.509 90 Y HA 0.388 4.938 4.550 0.000 0.000 0.341 90 Y C -0.294 175.792 175.900 0.310 0.000 1.038 90 Y CA -1.171 57.070 58.100 0.235 0.000 1.089 90 Y CB 2.005 40.663 38.460 0.329 0.000 1.241 90 Y HN -0.206 nan 8.280 nan 0.000 0.468 91 V N 0.397 120.577 119.914 0.442 0.000 2.876 91 V HA 0.649 4.769 4.120 0.001 0.000 0.312 91 V C -0.822 175.349 176.094 0.129 0.000 1.085 91 V CA -1.176 61.288 62.300 0.274 0.000 0.945 91 V CB 1.952 33.832 31.823 0.095 0.000 1.017 91 V HN 0.672 nan 8.190 nan 0.000 0.428 92 I N 3.995 124.530 120.570 -0.059 0.000 2.353 92 I HA 0.560 4.731 4.170 0.001 0.000 0.293 92 I C -0.546 175.507 176.117 -0.106 0.000 0.992 92 I CA -0.313 60.865 61.300 -0.202 0.000 1.268 92 I CB 1.491 39.262 38.000 -0.382 0.000 1.387 92 I HN 0.533 nan 8.210 nan 0.000 0.478 93 I N 4.367 124.873 120.570 -0.106 0.000 2.582 93 I HA 0.439 4.610 4.170 0.001 0.000 0.292 93 I C 0.674 176.743 176.117 -0.081 0.000 1.066 93 I CA -0.486 60.755 61.300 -0.098 0.000 1.053 93 I CB 2.018 39.931 38.000 -0.145 0.000 1.241 93 I HN 0.816 nan 8.210 nan 0.000 0.421 94 G N 3.128 111.909 108.800 -0.032 0.000 2.147 94 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 94 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 94 G C 0.265 175.186 174.900 0.035 0.000 1.005 94 G CA -0.190 44.913 45.100 0.004 0.000 0.713 94 G HN 0.798 nan 8.290 nan 0.000 0.515 95 H N -0.463 118.587 119.070 -0.033 0.000 2.897 95 H HA 0.162 4.719 4.556 0.001 0.000 0.347 95 H C 1.596 176.949 175.328 0.041 0.000 1.068 95 H CA 0.604 56.647 56.048 -0.009 0.000 1.426 95 H CB 0.229 29.974 29.762 -0.027 0.000 1.410 95 H HN 0.261 nan 8.280 nan 0.000 0.597 96 F N 4.519 124.233 119.950 -0.393 0.000 2.087 96 F HA -0.295 4.234 4.527 0.002 0.000 0.299 96 F C 1.922 177.721 175.800 -0.002 0.000 1.100 96 F CA 2.166 60.042 58.000 -0.205 0.000 1.226 96 F CB 0.030 38.832 39.000 -0.329 0.000 0.983 96 F HN 0.656 nan 8.300 nan 0.000 0.479 97 E N -0.008 120.088 120.200 -0.172 0.000 2.153 97 E HA -0.188 4.163 4.350 0.001 0.000 0.194 97 E C 2.230 178.864 176.600 0.057 0.000 0.988 97 E CA 1.271 57.545 56.400 -0.209 0.000 0.811 97 E CB -0.133 29.724 29.700 0.263 0.000 0.746 97 E HN 0.473 nan 8.360 nan 0.000 0.466 98 R N 0.202 120.815 120.500 0.189 0.000 2.119 98 R HA 0.044 4.384 4.340 0.001 0.000 0.222 98 R C 2.201 178.574 176.300 0.122 0.000 1.088 98 R CA 0.623 56.896 56.100 0.289 0.000 0.984 98 R CB -0.066 30.342 30.300 0.180 0.000 0.884 98 R HN 0.107 nan 8.270 nan 0.000 0.447 99 R N 0.705 121.193 120.500 -0.020 0.000 2.090 99 R HA -0.063 4.278 4.340 0.001 0.000 0.228 99 R C 2.279 178.452 176.300 -0.213 0.000 1.110 99 R CA 1.062 57.121 56.100 -0.068 0.000 0.973 99 R CB -0.080 30.203 30.300 -0.028 0.000 0.869 99 R HN 0.100 nan 8.270 nan 0.000 0.440 100 K N -0.080 120.052 120.400 -0.447 0.000 2.044 100 K HA -0.097 4.224 4.320 0.001 0.000 0.204 100 K C 1.284 177.477 176.600 -0.678 0.000 1.049 100 K CA 1.257 57.141 56.287 -0.672 0.000 0.945 100 K CB 0.135 31.912 32.500 -1.204 0.000 0.724 100 K HN 0.111 nan 8.250 nan 0.000 0.440 101 Y N -1.350 118.665 120.300 -0.476 0.000 2.509 101 Y HA 0.134 4.686 4.550 0.003 0.000 0.270 101 Y C 0.719 176.079 175.900 -0.900 0.000 1.103 101 Y CA 0.164 57.808 58.100 -0.761 0.000 1.278 101 Y CB 0.492 38.316 38.460 -1.060 0.000 1.087 101 Y HN -0.035 nan 8.280 nan 0.000 0.542 102 F N -1.637 118.326 119.950 0.021 0.000 2.805 102 F HA 0.306 4.832 4.527 -0.001 0.000 0.317 102 F C -0.101 175.793 175.800 0.156 0.000 1.146 102 F CA -0.980 57.085 58.000 0.109 0.000 1.265 102 F CB -0.786 38.270 39.000 0.093 0.000 0.992 102 F HN 0.028 nan 8.300 nan 0.000 0.511 103 H N -0.650 118.469 119.070 0.082 0.000 2.861 103 H HA -0.236 4.320 4.556 -0.001 0.000 0.289 103 H C 0.582 175.945 175.328 0.058 0.000 1.176 103 H CA 0.738 56.817 56.048 0.053 0.000 1.146 103 H CB -1.334 28.464 29.762 0.060 0.000 1.330 103 H HN 0.477 nan 8.280 nan 0.000 0.379 104 E N 1.747 122.027 120.200 0.132 0.000 2.217 104 E HA 0.194 4.544 4.350 0.001 0.000 0.279 104 E C 0.634 177.268 176.600 0.058 0.000 1.068 104 E CA 0.349 56.803 56.400 0.090 0.000 0.882 104 E CB 0.607 30.355 29.700 0.080 0.000 1.039 104 E HN 0.439 nan 8.360 nan 0.000 0.418 105 T N 0.713 115.298 114.554 0.052 0.000 2.937 105 T HA 0.187 4.537 4.350 0.001 0.000 0.283 105 T C 0.808 175.534 174.700 0.043 0.000 1.012 105 T CA -0.877 61.251 62.100 0.046 0.000 0.997 105 T CB 1.110 70.005 68.868 0.046 0.000 1.136 105 T HN 0.259 nan 8.240 nan 0.000 0.551 106 D N -0.011 120.421 120.400 0.053 0.000 2.182 106 D HA -0.103 4.538 4.640 0.001 0.000 0.201 106 D C 1.754 178.088 176.300 0.056 0.000 0.986 106 D CA 1.201 55.243 54.000 0.071 0.000 0.847 106 D CB -0.036 40.804 40.800 0.065 0.000 0.942 106 D HN 0.711 nan 8.370 nan 0.000 0.467 107 E N 1.117 121.334 120.200 0.029 0.000 2.107 107 E HA -0.124 4.226 4.350 0.001 0.000 0.191 107 E C 1.405 177.994 176.600 -0.020 0.000 0.982 107 E CA 0.973 57.378 56.400 0.009 0.000 0.809 107 E CB -0.045 29.656 29.700 0.002 0.000 0.756 107 E HN 0.101 nan 8.360 nan 0.000 0.459 108 D N -0.324 120.060 120.400 -0.026 0.000 2.123 108 D HA -0.138 4.503 4.640 0.001 0.000 0.196 108 D C 2.006 178.265 176.300 -0.068 0.000 0.992 108 D CA 1.174 55.134 54.000 -0.067 0.000 0.833 108 D CB -0.211 40.563 40.800 -0.043 0.000 0.954 108 D HN 0.115 nan 8.370 nan 0.000 0.455 109 V N 1.774 121.671 119.914 -0.030 0.000 2.287 109 V HA -0.297 3.824 4.120 0.001 0.000 0.248 109 V C 2.616 178.675 176.094 -0.058 0.000 1.053 109 V CA 2.354 64.625 62.300 -0.048 0.000 1.027 109 V CB -0.526 31.293 31.823 -0.006 0.000 0.646 109 V HN 0.244 nan 8.190 nan 0.000 0.447 110 R N 0.809 121.317 120.500 0.012 0.000 2.092 110 R HA -0.139 4.201 4.340 0.001 0.000 0.231 110 R C 1.928 178.212 176.300 -0.026 0.000 1.119 110 R CA 1.988 58.110 56.100 0.038 0.000 0.970 110 R CB -0.610 29.742 30.300 0.087 0.000 0.864 110 R HN 0.528 nan 8.270 nan 0.000 0.440 111 E N 0.809 120.972 120.200 -0.063 0.000 2.150 111 E HA -0.117 4.233 4.350 0.001 0.000 0.193 111 E C 1.778 178.302 176.600 -0.127 0.000 0.985 111 E CA 1.255 57.591 56.400 -0.105 0.000 0.814 111 E CB 0.074 29.677 29.700 -0.161 0.000 0.752 111 E HN 0.425 nan 8.360 nan 0.000 0.466 112 K N 0.581 120.903 120.400 -0.129 0.000 2.103 112 K HA -0.049 4.271 4.320 0.001 0.000 0.204 112 K C 2.170 178.709 176.600 -0.102 0.000 1.052 112 K CA 0.587 56.800 56.287 -0.124 0.000 0.945 112 K CB 0.008 32.436 32.500 -0.120 0.000 0.722 112 K HN 0.108 nan 8.250 nan 0.000 0.443 113 L N 1.112 122.274 121.223 -0.101 0.000 2.027 113 L HA -0.235 4.106 4.340 0.001 0.000 0.206 113 L C 2.654 179.486 176.870 -0.063 0.000 1.074 113 L CA 1.513 56.295 54.840 -0.096 0.000 0.745 113 L CB -0.247 41.748 42.059 -0.106 0.000 0.898 113 L HN 0.322 nan 8.230 nan 0.000 0.433 114 Q N -0.500 119.271 119.800 -0.049 0.000 2.096 114 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 114 Q C 2.127 178.101 176.000 -0.043 0.000 0.982 114 Q CA 2.090 57.871 55.803 -0.038 0.000 0.850 114 Q CB -0.076 28.644 28.738 -0.031 0.000 0.901 114 Q HN 0.605 nan 8.270 nan 0.000 0.422 115 A N -0.243 122.543 122.820 -0.057 0.000 1.902 115 A HA -0.168 4.152 4.320 0.001 0.000 0.217 115 A C 2.232 179.788 177.584 -0.046 0.000 1.181 115 A CA 1.805 53.811 52.037 -0.052 0.000 0.623 115 A CB -0.628 18.329 19.000 -0.072 0.000 0.818 115 A HN 0.423 nan 8.150 nan 0.000 0.443 116 S N -0.425 115.244 115.700 -0.053 0.000 2.383 116 S HA -0.076 4.395 4.470 0.001 0.000 0.227 116 S C 1.732 176.305 174.600 -0.046 0.000 1.026 116 S CA 1.293 59.465 58.200 -0.048 0.000 0.981 116 S CB -0.295 62.874 63.200 -0.051 0.000 0.818 116 S HN 0.341 nan 8.310 nan 0.000 0.472 117 L N 1.858 123.053 121.223 -0.047 0.000 2.109 117 L HA -0.002 4.338 4.340 0.001 0.000 0.207 117 L C 2.161 179.010 176.870 -0.034 0.000 1.086 117 L CA 1.608 56.420 54.840 -0.045 0.000 0.760 117 L CB -0.719 41.310 42.059 -0.049 0.000 0.910 117 L HN 0.351 nan 8.230 nan 0.000 0.437 118 K N -1.820 118.563 120.400 -0.028 0.000 2.432 118 K HA 0.002 4.323 4.320 0.001 0.000 0.196 118 K C 1.112 177.702 176.600 -0.017 0.000 1.038 118 K CA 1.015 57.291 56.287 -0.019 0.000 0.986 118 K CB -0.215 32.276 32.500 -0.014 0.000 0.782 118 K HN 0.145 nan 8.250 nan 0.000 0.485 119 N N 1.336 120.023 118.700 -0.023 0.000 2.251 119 N HA 0.051 4.792 4.740 0.001 0.000 0.217 119 N C -0.811 174.682 175.510 -0.027 0.000 1.124 119 N CA 0.075 53.112 53.050 -0.021 0.000 0.843 119 N CB 0.148 38.622 38.487 -0.021 0.000 1.024 119 N HN 0.242 nan 8.380 nan 0.000 0.501 120 N N 0.446 119.128 118.700 -0.030 0.000 2.727 120 N HA -0.177 4.563 4.740 0.001 0.000 0.249 120 N C -1.050 174.428 175.510 -0.055 0.000 1.048 120 N CA 0.590 53.617 53.050 -0.037 0.000 0.714 120 N CB -1.285 37.185 38.487 -0.028 0.000 0.959 120 N HN 0.356 nan 8.380 nan 0.000 0.544 121 L N -0.406 120.782 121.223 -0.059 0.000 2.360 121 L HA 0.395 4.735 4.340 0.001 0.000 0.271 121 L C 0.759 177.574 176.870 -0.093 0.000 1.057 121 L CA -0.785 54.008 54.840 -0.078 0.000 0.803 121 L CB 1.219 43.248 42.059 -0.050 0.000 1.207 121 L HN 0.016 nan 8.230 nan 0.000 0.445 122 K N 1.751 122.056 120.400 -0.158 0.000 2.227 122 K HA 0.610 4.931 4.320 0.001 0.000 0.280 122 K C -0.590 176.032 176.600 0.036 0.000 1.041 122 K CA -0.395 55.812 56.287 -0.134 0.000 0.905 122 K CB 1.633 33.895 32.500 -0.396 0.000 1.068 122 K HN 0.650 nan 8.250 nan 0.000 0.470 123 A N 2.714 125.561 122.820 0.044 0.000 2.304 123 A HA 0.436 4.756 4.320 0.001 0.000 0.323 123 A C -0.516 177.089 177.584 0.036 0.000 1.195 123 A CA -0.734 51.328 52.037 0.041 0.000 0.826 123 A CB 0.951 19.918 19.000 -0.055 0.000 1.184 123 A HN 0.468 nan 8.150 nan 0.000 0.496 124 V N 4.014 123.953 119.914 0.042 0.000 2.294 124 V HA 0.266 4.386 4.120 0.001 0.000 0.272 124 V C -0.257 175.762 176.094 -0.125 0.000 1.027 124 V CA -0.360 61.910 62.300 -0.051 0.000 0.823 124 V CB 0.840 32.650 31.823 -0.022 0.000 1.030 124 V HN 0.596 nan 8.190 nan 0.000 0.457 125 V N 4.235 124.058 119.914 -0.151 0.000 2.370 125 V HA 0.352 4.473 4.120 0.001 0.000 0.279 125 V C 0.220 176.245 176.094 -0.115 0.000 1.029 125 V CA -0.427 61.748 62.300 -0.208 0.000 0.870 125 V CB 1.193 32.724 31.823 -0.488 0.000 0.984 125 V HN 0.891 nan 8.190 nan 0.000 0.451 126 C N 6.144 125.378 119.300 -0.109 0.000 2.366 126 C HA 0.953 5.414 4.460 0.001 0.000 0.345 126 C C -0.176 174.824 174.990 0.016 0.000 1.209 126 C CA -0.701 58.206 59.018 -0.184 0.000 2.050 126 C CB 0.094 27.719 27.740 -0.192 0.000 2.359 126 C HN 0.899 nan 8.230 nan 0.000 0.527 127 F N -0.452 119.481 119.950 -0.029 0.000 2.773 127 F HA 0.885 5.412 4.527 0.000 0.000 0.314 127 F C -0.247 175.549 175.800 -0.006 0.000 1.160 127 F CA -0.421 57.594 58.000 0.025 0.000 0.920 127 F CB 1.070 40.148 39.000 0.130 0.000 1.323 127 F HN 1.011 nan 8.300 nan 0.000 0.457 128 G N 0.445 109.399 108.800 0.257 0.000 2.361 128 G HA2 0.454 4.414 3.960 0.001 0.000 0.299 128 G HA3 0.454 4.414 3.960 0.001 0.000 0.299 128 G C -2.304 172.663 174.900 0.113 0.000 1.544 128 G CA -0.745 44.430 45.100 0.124 0.000 0.860 128 G HN 1.002 nan 8.290 nan 0.000 0.610 129 E N 0.078 120.369 120.200 0.153 0.000 2.283 129 E HA 0.667 5.017 4.350 0.001 0.000 0.267 129 E C 0.575 177.243 176.600 0.114 0.000 1.045 129 E CA -0.071 56.425 56.400 0.160 0.000 0.884 129 E CB 1.534 31.379 29.700 0.241 0.000 1.106 129 E HN 0.861 nan 8.360 nan 0.000 0.408 130 S N 1.584 117.372 115.700 0.147 0.000 2.661 130 S HA 0.123 4.594 4.470 0.001 0.000 0.265 130 S C 1.182 175.982 174.600 0.334 0.000 1.225 130 S CA -0.595 57.712 58.200 0.178 0.000 0.986 130 S CB 0.648 63.917 63.200 0.115 0.000 1.008 130 S HN 0.537 nan 8.310 nan 0.000 0.565 131 L N 0.799 122.207 121.223 0.308 0.000 2.046 131 L HA 0.011 4.351 4.340 0.001 0.000 0.208 131 L C 2.618 179.516 176.870 0.047 0.000 1.077 131 L CA 2.186 57.108 54.840 0.137 0.000 0.747 131 L CB -1.089 41.004 42.059 0.056 0.000 0.896 131 L HN 1.004 nan 8.230 nan 0.000 0.432 132 E N -1.095 119.144 120.200 0.064 0.000 2.051 132 E HA -0.274 4.076 4.350 0.001 0.000 0.192 132 E C 2.115 178.744 176.600 0.049 0.000 0.991 132 E CA 1.419 57.843 56.400 0.040 0.000 0.799 132 E CB -0.100 29.625 29.700 0.040 0.000 0.748 132 E HN 0.653 nan 8.360 nan 0.000 0.449 133 Q N -0.229 119.620 119.800 0.082 0.000 2.167 133 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 133 Q C 2.219 178.278 176.000 0.098 0.000 0.970 133 Q CA 1.280 57.137 55.803 0.089 0.000 0.855 133 Q CB -0.078 28.726 28.738 0.109 0.000 0.911 133 Q HN 0.048 nan 8.270 nan 0.000 0.438 134 R N 1.370 121.944 120.500 0.124 0.000 2.066 134 R HA -0.137 4.203 4.340 0.001 0.000 0.232 134 R C 1.523 177.832 176.300 0.015 0.000 1.131 134 R CA 1.628 57.789 56.100 0.102 0.000 0.955 134 R CB 0.037 30.384 30.300 0.078 0.000 0.851 134 R HN 0.228 nan 8.270 nan 0.000 0.432 135 E N -0.380 119.810 120.200 -0.017 0.000 2.285 135 E HA -0.115 4.235 4.350 0.001 0.000 0.194 135 E C 1.382 177.977 176.600 -0.008 0.000 0.997 135 E CA 0.688 57.069 56.400 -0.033 0.000 0.845 135 E CB 0.194 29.866 29.700 -0.047 0.000 0.782 135 E HN 0.464 nan 8.360 nan 0.000 0.491 136 Q N 0.317 120.123 119.800 0.011 0.000 2.320 136 Q HA 0.104 4.444 4.340 0.001 0.000 0.201 136 Q C -0.333 175.679 176.000 0.019 0.000 0.910 136 Q CA -0.189 55.623 55.803 0.014 0.000 0.946 136 Q CB 0.245 28.995 28.738 0.021 0.000 1.062 136 Q HN 0.227 nan 8.270 nan 0.000 0.503 137 N N 0.204 118.918 118.700 0.023 0.000 2.727 137 N HA -0.174 4.567 4.740 0.001 0.000 0.249 137 N C -0.414 175.117 175.510 0.035 0.000 1.048 137 N CA 0.619 53.686 53.050 0.028 0.000 0.714 137 N CB -0.462 38.035 38.487 0.016 0.000 0.959 137 N HN 0.042 nan 8.380 nan 0.000 0.544 138 K N -0.999 119.430 120.400 0.049 0.000 2.387 138 K HA 0.070 4.390 4.320 0.001 0.000 0.203 138 K C 1.904 178.544 176.600 0.066 0.000 1.030 138 K CA 0.726 57.042 56.287 0.048 0.000 1.099 138 K CB 0.471 32.998 32.500 0.045 0.000 0.863 138 K HN 0.586 nan 8.250 nan 0.000 0.529 139 T N 0.102 114.709 114.554 0.089 0.000 2.607 139 T HA -0.196 4.154 4.350 0.001 0.000 0.267 139 T C 1.863 176.611 174.700 0.081 0.000 1.049 139 T CA 1.759 63.932 62.100 0.123 0.000 1.162 139 T CB -0.532 68.428 68.868 0.154 0.000 0.863 139 T HN 0.343 nan 8.240 nan 0.000 0.424 140 I N 1.571 122.167 120.570 0.043 0.000 2.286 140 I HA -0.109 4.061 4.170 0.001 0.000 0.248 140 I C 2.993 179.110 176.117 -0.001 0.000 1.115 140 I CA 1.806 63.111 61.300 0.009 0.000 1.392 140 I CB -0.519 37.479 38.000 -0.003 0.000 1.065 140 I HN 0.461 nan 8.210 nan 0.000 0.418 141 E N 0.971 121.176 120.200 0.009 0.000 2.058 141 E HA -0.211 4.139 4.350 0.001 0.000 0.194 141 E C 2.309 178.910 176.600 0.001 0.000 0.997 141 E CA 1.700 58.101 56.400 0.001 0.000 0.801 141 E CB 0.140 29.846 29.700 0.009 0.000 0.746 141 E HN 0.281 nan 8.360 nan 0.000 0.450 142 V N 1.450 121.381 119.914 0.029 0.000 2.307 142 V HA -0.244 3.876 4.120 0.001 0.000 0.245 142 V C 2.430 178.540 176.094 0.026 0.000 1.045 142 V CA 1.171 63.496 62.300 0.042 0.000 1.024 142 V CB -0.365 31.508 31.823 0.084 0.000 0.651 142 V HN 0.362 nan 8.190 nan 0.000 0.449 143 I N 0.470 121.062 120.570 0.036 0.000 2.179 143 I HA -0.217 3.954 4.170 0.001 0.000 0.242 143 I C 2.574 178.592 176.117 -0.165 0.000 1.088 143 I CA 2.039 63.331 61.300 -0.013 0.000 1.357 143 I CB -1.782 36.238 38.000 0.033 0.000 1.051 143 I HN 0.341 nan 8.210 nan 0.000 0.409 144 T N 0.929 115.410 114.554 -0.121 0.000 2.720 144 T HA -0.210 4.140 4.350 0.001 0.000 0.268 144 T C 2.031 176.629 174.700 -0.170 0.000 1.037 144 T CA 1.305 63.315 62.100 -0.151 0.000 1.144 144 T CB -0.134 68.677 68.868 -0.096 0.000 0.864 144 T HN 0.216 nan 8.240 nan 0.000 0.444 145 K N 1.046 121.377 120.400 -0.114 0.000 2.057 145 K HA -0.122 4.198 4.320 0.001 0.000 0.207 145 K C 2.367 178.890 176.600 -0.127 0.000 1.049 145 K CA 1.486 57.715 56.287 -0.096 0.000 0.931 145 K CB -0.210 32.264 32.500 -0.043 0.000 0.714 145 K HN 0.456 nan 8.250 nan 0.000 0.440 146 Q N -0.096 119.622 119.800 -0.137 0.000 2.119 146 Q HA -0.088 4.253 4.340 0.001 0.000 0.201 146 Q C 2.136 177.952 176.000 -0.306 0.000 0.972 146 Q CA 1.217 56.948 55.803 -0.119 0.000 0.847 146 Q CB 0.137 28.856 28.738 -0.032 0.000 0.903 146 Q HN 0.099 nan 8.270 nan 0.000 0.433 147 V N 1.188 120.743 119.914 -0.597 0.000 2.323 147 V HA -0.197 3.923 4.120 0.001 0.000 0.244 147 V C 2.033 177.558 176.094 -0.947 0.000 1.041 147 V CA 1.390 63.091 62.300 -0.999 0.000 1.025 147 V CB -0.385 30.968 31.823 -0.785 0.000 0.656 147 V HN 0.230 nan 8.190 nan 0.000 0.451 148 K N 0.565 120.663 120.400 -0.503 0.000 2.281 148 K HA -0.101 4.219 4.320 0.001 0.000 0.203 148 K C 2.187 178.616 176.600 -0.285 0.000 1.046 148 K CA 1.342 57.425 56.287 -0.339 0.000 0.938 148 K CB -0.546 31.833 32.500 -0.203 0.000 0.737 148 K HN 0.492 nan 8.250 nan 0.000 0.458 149 A N 0.928 123.586 122.820 -0.269 0.000 1.972 149 A HA -0.146 4.174 4.320 0.001 0.000 0.219 149 A C 1.681 179.260 177.584 -0.010 0.000 1.169 149 A CA 1.537 53.520 52.037 -0.089 0.000 0.635 149 A CB -0.413 18.602 19.000 0.024 0.000 0.810 149 A HN 0.455 nan 8.150 nan 0.000 0.446 150 F N -4.688 115.224 119.950 -0.064 0.000 2.876 150 F HA 0.365 4.892 4.527 0.001 0.000 0.344 150 F C 1.287 177.054 175.800 -0.055 0.000 1.029 150 F CA 0.125 58.092 58.000 -0.055 0.000 1.154 150 F CB -0.117 38.854 39.000 -0.049 0.000 1.040 150 F HN -0.108 nan 8.300 nan 0.000 0.576 151 V N 3.135 122.786 119.914 -0.438 0.000 2.594 151 V HA -0.245 3.876 4.120 0.001 0.000 0.253 151 V C 2.130 178.204 176.094 -0.034 0.000 1.069 151 V CA 2.796 64.951 62.300 -0.241 0.000 1.082 151 V CB -0.615 31.001 31.823 -0.346 0.000 0.680 151 V HN 0.617 nan 8.190 nan 0.000 0.469 152 D N -0.762 119.617 120.400 -0.035 0.000 2.264 152 D HA -0.181 4.459 4.640 0.001 0.000 0.208 152 D C 1.931 178.245 176.300 0.023 0.000 0.966 152 D CA 0.975 54.981 54.000 0.009 0.000 0.864 152 D CB -0.228 40.568 40.800 -0.007 0.000 0.933 152 D HN 0.504 nan 8.370 nan 0.000 0.499 153 L N 0.484 121.722 121.223 0.025 0.000 2.291 153 L HA 0.085 4.426 4.340 0.001 0.000 0.214 153 L C 1.227 178.076 176.870 -0.035 0.000 1.120 153 L CA 0.183 55.030 54.840 0.012 0.000 0.799 153 L CB -0.224 41.854 42.059 0.031 0.000 0.925 153 L HN -0.084 nan 8.230 nan 0.000 0.446 154 I N 1.473 121.988 120.570 -0.091 0.000 2.581 154 I HA -0.080 4.090 4.170 0.001 0.000 0.285 154 I C 0.640 176.597 176.117 -0.267 0.000 1.129 154 I CA -0.049 61.057 61.300 -0.324 0.000 1.397 154 I CB 0.527 38.095 38.000 -0.720 0.000 1.399 154 I HN 0.184 nan 8.210 nan 0.000 0.537 155 D N 3.499 123.792 120.400 -0.179 0.000 2.525 155 D HA -0.014 4.626 4.640 0.001 0.000 0.248 155 D C 0.578 176.917 176.300 0.065 0.000 1.000 155 D CA 0.192 54.195 54.000 0.005 0.000 0.923 155 D CB 0.021 40.830 40.800 0.014 0.000 1.101 155 D HN 0.296 nan 8.370 nan 0.000 0.493 156 N N -0.158 118.515 118.700 -0.044 0.000 2.424 156 N HA 0.156 4.897 4.740 0.001 0.000 0.271 156 N C -1.039 174.443 175.510 -0.046 0.000 0.985 156 N CA -0.482 52.594 53.050 0.043 0.000 0.921 156 N CB 0.818 39.320 38.487 0.025 0.000 1.149 156 N HN -0.071 nan 8.380 nan 0.000 0.492 157 F N 0.820 120.792 119.950 0.036 0.000 2.732 157 F HA 0.213 4.741 4.527 0.001 0.000 0.303 157 F C 1.377 177.205 175.800 0.047 0.000 1.110 157 F CA -0.165 57.860 58.000 0.042 0.000 1.355 157 F CB 0.522 39.545 39.000 0.038 0.000 1.081 157 F HN 0.407 nan 8.300 nan 0.000 0.565 158 D N -0.661 119.839 120.400 0.166 0.000 2.301 158 D HA -0.023 4.618 4.640 0.001 0.000 0.206 158 D C 1.406 177.765 176.300 0.099 0.000 0.979 158 D CA 0.773 54.852 54.000 0.131 0.000 0.874 158 D CB -0.196 40.675 40.800 0.119 0.000 0.968 158 D HN 0.364 nan 8.370 nan 0.000 0.510 159 N N -0.227 118.500 118.700 0.044 0.000 2.424 159 N HA 0.023 4.763 4.740 0.001 0.000 0.178 159 N C -0.120 175.382 175.510 -0.012 0.000 1.060 159 N CA 0.068 53.124 53.050 0.010 0.000 0.901 159 N CB 1.219 39.689 38.487 -0.028 0.000 0.979 159 N HN -0.117 nan 8.380 nan 0.000 0.451 160 V N 2.023 121.906 119.914 -0.052 0.000 2.398 160 V HA 0.370 4.491 4.120 0.001 0.000 0.286 160 V C -0.595 175.471 176.094 -0.045 0.000 1.026 160 V CA -0.584 61.675 62.300 -0.068 0.000 0.868 160 V CB 1.576 33.319 31.823 -0.133 0.000 0.982 160 V HN 0.017 nan 8.190 nan 0.000 0.443 161 I N 5.779 126.297 120.570 -0.087 0.000 2.418 161 I HA 0.432 4.603 4.170 0.001 0.000 0.287 161 I C -0.193 175.862 176.117 -0.103 0.000 1.008 161 I CA -0.039 61.156 61.300 -0.174 0.000 1.104 161 I CB 1.622 39.297 38.000 -0.542 0.000 1.264 161 I HN 0.370 nan 8.210 nan 0.000 0.438 162 L N 6.196 127.413 121.223 -0.009 0.000 2.357 162 L HA 0.658 4.998 4.340 0.001 0.000 0.273 162 L C -0.559 176.247 176.870 -0.106 0.000 1.080 162 L CA -0.945 53.938 54.840 0.072 0.000 0.803 162 L CB 1.282 43.523 42.059 0.303 0.000 1.174 162 L HN 0.233 nan 8.230 nan 0.000 0.443 163 V N 2.202 121.932 119.914 -0.306 0.000 2.482 163 V HA 0.166 4.286 4.120 0.001 0.000 0.295 163 V C -0.925 174.707 176.094 -0.770 0.000 1.026 163 V CA -0.632 61.433 62.300 -0.392 0.000 0.856 163 V CB 1.510 33.161 31.823 -0.287 0.000 1.001 163 V HN 0.462 nan 8.190 nan 0.000 0.424 164 Y N 5.174 125.065 120.300 -0.681 0.000 2.504 164 Y HA 0.459 5.010 4.550 0.001 0.000 0.351 164 Y C 0.609 176.248 175.900 -0.435 0.000 0.988 164 Y CA -1.019 56.712 58.100 -0.616 0.000 1.239 164 Y CB 0.702 38.946 38.460 -0.361 0.000 1.128 164 Y HN 0.797 nan 8.280 nan 0.000 0.525 165 E N 7.955 127.632 120.200 -0.871 0.000 2.346 165 E HA 0.351 4.701 4.350 0.001 0.000 0.239 165 E C -3.022 172.989 176.600 -0.982 0.000 0.943 165 E CA -2.518 53.336 56.400 -0.909 0.000 0.751 165 E CB 0.727 30.034 29.700 -0.654 0.000 1.241 165 E HN 0.343 nan 8.360 nan 0.000 0.423 166 P HA -0.063 nan 4.420 nan 0.000 0.262 166 P C 0.806 177.408 177.300 -1.165 0.000 1.199 166 P CA 0.117 62.474 63.100 -1.239 0.000 0.763 166 P CB 0.951 31.637 31.700 -1.690 0.000 0.790 167 L N 3.013 123.724 121.223 -0.852 0.000 2.187 167 L HA -0.123 4.218 4.340 0.001 0.000 0.213 167 L C 2.325 178.793 176.870 -0.669 0.000 1.100 167 L CA 1.377 55.703 54.840 -0.856 0.000 0.765 167 L CB -0.939 40.770 42.059 -0.584 0.000 0.904 167 L HN 0.536 nan 8.230 nan 0.000 0.437 168 W N -0.256 120.871 121.300 -0.288 0.000 2.800 168 W HA 0.200 4.860 4.660 0.000 0.000 0.249 168 W C 1.814 178.244 176.519 -0.150 0.000 1.294 168 W CA 0.499 57.737 57.345 -0.179 0.000 1.402 168 W CB -0.575 28.831 29.460 -0.091 0.000 1.126 168 W HN 0.100 nan 8.180 nan 0.000 0.652 169 A N 1.070 123.634 122.820 -0.427 0.000 2.169 169 A HA 0.222 4.542 4.320 0.001 0.000 0.210 169 A C 0.913 178.356 177.584 -0.236 0.000 1.168 169 A CA -0.107 51.771 52.037 -0.265 0.000 0.813 169 A CB -0.530 18.165 19.000 -0.508 0.000 0.861 169 A HN 0.161 nan 8.150 nan 0.000 0.481 170 I N 0.872 121.233 120.570 -0.348 0.000 2.421 170 I HA 0.325 4.496 4.170 0.001 0.000 0.291 170 I C 1.472 177.543 176.117 -0.077 0.000 1.089 170 I CA 0.873 62.024 61.300 -0.248 0.000 1.354 170 I CB 0.210 37.996 38.000 -0.357 0.000 1.413 170 I HN 0.394 nan 8.210 nan 0.000 0.513 171 G N 4.055 112.845 108.800 -0.015 0.000 2.166 171 G HA2 -0.348 3.613 3.960 0.001 0.000 0.260 171 G HA3 -0.348 3.613 3.960 0.001 0.000 0.260 171 G C 0.815 175.740 174.900 0.043 0.000 0.986 171 G CA 0.845 45.969 45.100 0.039 0.000 0.683 171 G HN 0.698 nan 8.290 nan 0.000 0.527 172 T N -3.760 110.814 114.554 0.032 0.000 3.023 172 T HA 0.447 4.797 4.350 0.001 0.000 0.249 172 T C 2.400 177.134 174.700 0.057 0.000 1.050 172 T CA 1.621 63.752 62.100 0.052 0.000 1.088 172 T CB 0.480 69.389 68.868 0.068 0.000 0.946 172 T HN 2.088 nan 8.240 nan 0.000 0.480 173 G N 1.528 110.362 108.800 0.056 0.000 2.175 173 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 173 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 173 G C 0.143 175.094 174.900 0.085 0.000 0.982 173 G CA 0.182 45.318 45.100 0.060 0.000 0.641 173 G HN 0.697 nan 8.290 nan 0.000 0.527 174 K N 2.211 122.684 120.400 0.122 0.000 2.363 174 K HA 0.434 4.755 4.320 0.001 0.000 0.240 174 K C 0.492 177.255 176.600 0.272 0.000 1.169 174 K CA -0.003 56.395 56.287 0.185 0.000 1.131 174 K CB -0.271 32.360 32.500 0.217 0.000 1.771 174 K HN 0.224 nan 8.250 nan 0.000 0.380 175 T N 1.351 116.027 114.554 0.204 0.000 2.940 175 T HA 0.075 4.426 4.350 0.001 0.000 0.309 175 T C 0.330 175.211 174.700 0.301 0.000 1.056 175 T CA -0.368 61.874 62.100 0.238 0.000 1.137 175 T CB 1.081 70.043 68.868 0.157 0.000 0.976 175 T HN 0.508 nan 8.240 nan 0.000 0.547 176 A N 3.531 126.556 122.820 0.341 0.000 2.450 176 A HA 0.460 4.780 4.320 0.001 0.000 0.255 176 A C 1.112 178.727 177.584 0.051 0.000 1.096 176 A CA -0.738 51.491 52.037 0.321 0.000 0.778 176 A CB -0.291 18.915 19.000 0.344 0.000 1.031 176 A HN 0.957 nan 8.150 nan 0.000 0.494 177 T N 1.572 116.176 114.554 0.083 0.000 2.946 177 T HA 0.201 4.551 4.350 0.001 0.000 0.311 177 T C -1.752 172.914 174.700 -0.057 0.000 1.063 177 T CA -0.723 61.382 62.100 0.007 0.000 1.139 177 T CB 0.303 69.187 68.868 0.026 0.000 0.994 177 T HN 0.408 nan 8.240 nan 0.000 0.547 178 P HA -0.133 nan 4.420 nan 0.000 0.218 178 P C 1.360 178.615 177.300 -0.076 0.000 1.146 178 P CA 1.048 64.078 63.100 -0.117 0.000 0.820 178 P CB 0.138 31.792 31.700 -0.077 0.000 0.778 179 E N -0.208 119.974 120.200 -0.031 0.000 2.051 179 E HA -0.169 4.181 4.350 0.001 0.000 0.189 179 E C 2.078 178.691 176.600 0.021 0.000 0.979 179 E CA 1.370 57.767 56.400 -0.006 0.000 0.803 179 E CB -0.695 29.007 29.700 0.004 0.000 0.761 179 E HN 0.198 nan 8.360 nan 0.000 0.451 180 Q N -0.288 119.543 119.800 0.052 0.000 2.084 180 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 180 Q C 2.152 178.248 176.000 0.159 0.000 0.978 180 Q CA 1.594 57.470 55.803 0.122 0.000 0.844 180 Q CB -0.232 28.623 28.738 0.195 0.000 0.898 180 Q HN 0.384 nan 8.270 nan 0.000 0.426 181 A N 0.716 123.598 122.820 0.104 0.000 1.873 181 A HA -0.271 4.050 4.320 0.001 0.000 0.215 181 A C 2.043 179.690 177.584 0.105 0.000 1.186 181 A CA 1.683 53.811 52.037 0.151 0.000 0.616 181 A CB -0.631 18.241 19.000 -0.213 0.000 0.823 181 A HN 0.317 nan 8.150 nan 0.000 0.442 182 Q N 0.215 119.991 119.800 -0.040 0.000 2.096 182 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 182 Q C 1.792 177.823 176.000 0.053 0.000 0.982 182 Q CA 1.967 57.753 55.803 -0.029 0.000 0.850 182 Q CB -0.630 28.081 28.738 -0.044 0.000 0.901 182 Q HN 0.633 nan 8.270 nan 0.000 0.422 183 L N -0.721 120.530 121.223 0.045 0.000 2.046 183 L HA -0.163 4.178 4.340 0.001 0.000 0.208 183 L C 2.289 179.169 176.870 0.017 0.000 1.077 183 L CA 1.049 55.910 54.840 0.035 0.000 0.747 183 L CB -0.398 41.682 42.059 0.036 0.000 0.896 183 L HN 0.164 nan 8.230 nan 0.000 0.432 184 V N -1.258 118.651 119.914 -0.010 0.000 2.379 184 V HA -0.260 3.861 4.120 0.001 0.000 0.245 184 V C 2.299 178.319 176.094 -0.123 0.000 1.044 184 V CA 1.551 63.747 62.300 -0.173 0.000 1.036 184 V CB -0.744 30.719 31.823 -0.600 0.000 0.664 184 V HN 0.394 nan 8.190 nan 0.000 0.453 185 H N 0.368 119.366 119.070 -0.119 0.000 2.352 185 H HA -0.165 4.392 4.556 0.001 0.000 0.299 185 H C 2.312 177.640 175.328 0.000 0.000 1.097 185 H CA 2.033 58.070 56.048 -0.018 0.000 1.311 185 H CB -0.131 29.650 29.762 0.031 0.000 1.377 185 H HN 0.312 nan 8.280 nan 0.000 0.504 186 K N 0.292 120.760 120.400 0.114 0.000 2.097 186 K HA -0.147 4.174 4.320 0.001 0.000 0.206 186 K C 1.746 178.360 176.600 0.024 0.000 1.049 186 K CA 1.224 57.547 56.287 0.060 0.000 0.933 186 K CB 0.264 32.789 32.500 0.042 0.000 0.717 186 K HN 0.224 nan 8.250 nan 0.000 0.442 187 E N 0.713 120.914 120.200 0.002 0.000 2.072 187 E HA -0.148 4.202 4.350 0.001 0.000 0.191 187 E C 2.038 178.621 176.600 -0.028 0.000 0.985 187 E CA 0.925 57.312 56.400 -0.020 0.000 0.801 187 E CB -0.148 29.530 29.700 -0.036 0.000 0.750 187 E HN 0.390 nan 8.360 nan 0.000 0.452 188 I N 0.664 121.218 120.570 -0.028 0.000 2.163 188 I HA -0.271 3.900 4.170 0.001 0.000 0.243 188 I C 2.738 178.861 176.117 0.009 0.000 1.085 188 I CA 1.137 62.430 61.300 -0.011 0.000 1.347 188 I CB -0.244 37.780 38.000 0.040 0.000 1.044 188 I HN -0.007 nan 8.210 nan 0.000 0.408 189 R N 1.059 121.577 120.500 0.029 0.000 2.120 189 R HA -0.193 4.147 4.340 0.001 0.000 0.234 189 R C 2.313 178.616 176.300 0.006 0.000 1.123 189 R CA 1.320 57.441 56.100 0.034 0.000 0.975 189 R CB -0.064 30.265 30.300 0.049 0.000 0.866 189 R HN 0.253 nan 8.270 nan 0.000 0.446 190 K N 0.211 120.608 120.400 -0.005 0.000 2.097 190 K HA -0.114 4.207 4.320 0.001 0.000 0.205 190 K C 1.855 178.436 176.600 -0.032 0.000 1.050 190 K CA 1.189 57.465 56.287 -0.018 0.000 0.938 190 K CB -0.001 32.489 32.500 -0.018 0.000 0.718 190 K HN 0.075 nan 8.250 nan 0.000 0.442 191 I N 0.656 121.200 120.570 -0.042 0.000 2.226 191 I HA -0.263 3.907 4.170 0.001 0.000 0.245 191 I C 2.058 178.141 176.117 -0.055 0.000 1.100 191 I CA 0.901 62.162 61.300 -0.065 0.000 1.374 191 I CB -0.094 37.842 38.000 -0.106 0.000 1.057 191 I HN -0.051 nan 8.210 nan 0.000 0.413 192 V N 0.508 120.405 119.914 -0.027 0.000 2.427 192 V HA -0.291 3.829 4.120 0.001 0.000 0.248 192 V C 2.473 178.549 176.094 -0.030 0.000 1.051 192 V CA 1.841 64.147 62.300 0.009 0.000 1.048 192 V CB -0.789 31.079 31.823 0.075 0.000 0.666 192 V HN 0.425 nan 8.190 nan 0.000 0.456 193 K N 0.232 120.607 120.400 -0.042 0.000 2.026 193 K HA -0.230 4.090 4.320 0.001 0.000 0.208 193 K C 1.716 178.284 176.600 -0.053 0.000 1.048 193 K CA 2.027 58.279 56.287 -0.059 0.000 0.929 193 K CB -0.226 32.247 32.500 -0.044 0.000 0.713 193 K HN 0.419 nan 8.250 nan 0.000 0.439 194 D N -0.372 120.003 120.400 -0.043 0.000 2.347 194 D HA -0.072 4.569 4.640 0.001 0.000 0.215 194 D C 1.601 177.878 176.300 -0.039 0.000 0.976 194 D CA 1.393 55.369 54.000 -0.040 0.000 0.884 194 D CB 0.359 41.136 40.800 -0.038 0.000 0.915 194 D HN 0.512 nan 8.370 nan 0.000 0.526 195 T N -3.493 111.039 114.554 -0.038 0.000 3.018 195 T HA 0.051 4.401 4.350 0.001 0.000 0.246 195 T C 1.988 176.684 174.700 -0.008 0.000 1.026 195 T CA 0.080 62.163 62.100 -0.029 0.000 1.081 195 T CB -0.155 68.689 68.868 -0.041 0.000 0.970 195 T HN 0.103 nan 8.240 nan 0.000 0.475 196 C N 0.743 120.034 119.300 -0.014 0.000 3.123 196 C HA 0.760 5.220 4.460 0.001 0.000 0.399 196 C C 1.353 176.275 174.990 -0.112 0.000 1.320 196 C CA -0.036 58.972 59.018 -0.017 0.000 1.949 196 C CB -0.031 27.747 27.740 0.063 0.000 2.692 196 C HN 1.021 nan 8.230 nan 0.000 0.623 197 G N 0.503 109.227 108.800 -0.126 0.000 2.375 197 G HA2 0.018 3.978 3.960 0.001 0.000 0.663 197 G HA3 0.018 3.978 3.960 0.001 0.000 0.663 197 G C -0.099 174.710 174.900 -0.152 0.000 1.391 197 G CA 0.116 45.137 45.100 -0.131 0.000 0.949 197 G HN 0.155 nan 8.290 nan 0.000 0.646 198 E N -0.096 120.038 120.200 -0.109 0.000 2.107 198 E HA -0.078 4.273 4.350 0.001 0.000 0.191 198 E C 2.265 178.799 176.600 -0.110 0.000 0.982 198 E CA 1.262 57.607 56.400 -0.091 0.000 0.809 198 E CB -0.040 29.625 29.700 -0.059 0.000 0.756 198 E HN 0.484 nan 8.360 nan 0.000 0.459 199 K N 0.108 120.434 120.400 -0.123 0.000 2.097 199 K HA -0.205 4.115 4.320 0.001 0.000 0.205 199 K C 2.074 178.556 176.600 -0.197 0.000 1.050 199 K CA 1.489 57.702 56.287 -0.122 0.000 0.938 199 K CB 0.126 32.566 32.500 -0.099 0.000 0.718 199 K HN 0.023 nan 8.250 nan 0.000 0.442 200 Q N -0.181 119.403 119.800 -0.360 0.000 2.172 200 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 200 Q C 1.783 177.460 176.000 -0.540 0.000 0.964 200 Q CA 1.482 56.827 55.803 -0.764 0.000 0.855 200 Q CB -0.066 27.823 28.738 -1.416 0.000 0.918 200 Q HN 0.390 nan 8.270 nan 0.000 0.444 201 A N 0.566 123.216 122.820 -0.285 0.000 1.970 201 A HA -0.096 4.224 4.320 0.001 0.000 0.216 201 A C 1.634 179.199 177.584 -0.031 0.000 1.170 201 A CA 1.099 53.075 52.037 -0.102 0.000 0.645 201 A CB -0.220 18.738 19.000 -0.071 0.000 0.816 201 A HN 0.247 nan 8.150 nan 0.000 0.447 202 N N 0.084 118.754 118.700 -0.050 0.000 2.494 202 N HA -0.101 4.639 4.740 0.001 0.000 0.182 202 N C 1.670 177.190 175.510 0.015 0.000 1.076 202 N CA 1.378 54.422 53.050 -0.011 0.000 0.908 202 N CB -0.052 38.422 38.487 -0.022 0.000 0.967 202 N HN 0.899 nan 8.380 nan 0.000 0.449 203 Q N -0.743 119.070 119.800 0.020 0.000 2.316 203 Q HA 0.216 4.557 4.340 0.001 0.000 0.235 203 Q C 0.697 176.774 176.000 0.128 0.000 0.863 203 Q CA -0.141 55.702 55.803 0.066 0.000 0.939 203 Q CB 0.525 29.300 28.738 0.062 0.000 1.108 203 Q HN 0.163 nan 8.270 nan 0.000 0.522 204 I N 2.858 123.528 120.570 0.166 0.000 2.556 204 I HA 0.104 4.274 4.170 0.001 0.000 0.284 204 I C -0.485 175.719 176.117 0.146 0.000 1.114 204 I CA -0.504 60.925 61.300 0.216 0.000 1.418 204 I CB 0.644 38.849 38.000 0.343 0.000 1.394 204 I HN 0.098 nan 8.210 nan 0.000 0.552 205 R N 7.463 128.027 120.500 0.108 0.000 2.340 205 R HA 0.493 4.834 4.340 0.001 0.000 0.300 205 R C -0.980 175.357 176.300 0.063 0.000 1.069 205 R CA 0.052 56.200 56.100 0.081 0.000 0.984 205 R CB 0.562 30.876 30.300 0.023 0.000 1.003 205 R HN 0.521 nan 8.270 nan 0.000 0.459 206 I N 4.964 125.600 120.570 0.109 0.000 2.382 206 I HA 0.288 4.459 4.170 0.001 0.000 0.286 206 I C -0.430 175.797 176.117 0.184 0.000 1.002 206 I CA -0.543 60.818 61.300 0.102 0.000 1.135 206 I CB 0.932 38.989 38.000 0.094 0.000 1.288 206 I HN 0.283 nan 8.210 nan 0.000 0.448 207 L N 5.166 126.455 121.223 0.109 0.000 2.352 207 L HA 0.483 4.824 4.340 0.001 0.000 0.269 207 L C -0.750 176.339 176.870 0.365 0.000 1.034 207 L CA -1.021 53.921 54.840 0.171 0.000 0.806 207 L CB 1.082 43.181 42.059 0.067 0.000 1.244 207 L HN 0.441 nan 8.230 nan 0.000 0.447 208 Y N 0.134 120.585 120.300 0.251 0.000 2.330 208 Y HA 0.667 5.218 4.550 0.001 0.000 0.336 208 Y C 0.081 176.066 175.900 0.142 0.000 1.036 208 Y CA -0.623 57.629 58.100 0.253 0.000 1.125 208 Y CB 1.744 40.343 38.460 0.232 0.000 1.194 208 Y HN 0.521 nan 8.280 nan 0.000 0.469 209 G N 1.922 110.224 108.800 -0.830 0.000 2.542 209 G HA2 0.541 4.502 3.960 0.001 0.000 0.311 209 G HA3 0.541 4.502 3.960 0.001 0.000 0.311 209 G C -0.593 173.619 174.900 -1.146 0.000 1.298 209 G CA -0.683 43.972 45.100 -0.742 0.000 0.973 209 G HN 1.415 nan 8.290 nan 0.000 0.487 210 G N 0.069 108.458 108.800 -0.685 0.000 2.244 210 G HA2 0.390 4.350 3.960 0.001 0.000 0.236 210 G HA3 0.390 4.350 3.960 0.001 0.000 0.236 210 G C 0.217 175.037 174.900 -0.134 0.000 1.632 210 G CA 0.110 44.924 45.100 -0.476 0.000 1.231 210 G HN 1.788 nan 8.290 nan 0.000 0.635 211 S N -2.028 113.637 115.700 -0.059 0.000 3.797 211 S HA -0.194 4.276 4.470 0.001 0.000 0.374 211 S C 0.695 175.336 174.600 0.068 0.000 0.970 211 S CA 0.575 58.791 58.200 0.025 0.000 1.177 211 S CB -1.301 61.928 63.200 0.049 0.000 0.891 211 S HN 1.709 nan 8.310 nan 0.000 0.491 212 V N 2.689 122.626 119.914 0.038 0.000 2.488 212 V HA 0.492 4.612 4.120 0.001 0.000 0.277 212 V C 0.597 176.652 176.094 -0.065 0.000 1.046 212 V CA -0.008 62.272 62.300 -0.034 0.000 0.986 212 V CB 1.166 32.898 31.823 -0.151 0.000 0.989 212 V HN 0.827 nan 8.190 nan 0.000 0.475 213 N N 1.912 120.559 118.700 -0.089 0.000 3.167 213 N HA 0.342 5.083 4.740 0.001 0.000 0.323 213 N C 0.849 176.300 175.510 -0.097 0.000 1.478 213 N CA -0.165 52.851 53.050 -0.057 0.000 0.753 213 N CB 0.704 39.182 38.487 -0.014 0.000 1.721 213 N HN 0.400 nan 8.380 nan 0.000 0.618 214 T N -3.613 110.909 114.554 -0.053 0.000 2.995 214 T HA 0.018 4.368 4.350 0.001 0.000 0.269 214 T C 0.719 175.385 174.700 -0.056 0.000 1.091 214 T CA 0.918 62.982 62.100 -0.060 0.000 1.128 214 T CB -0.258 68.595 68.868 -0.026 0.000 0.891 214 T HN 0.434 nan 8.240 nan 0.000 0.492 215 E N 2.085 122.259 120.200 -0.043 0.000 2.216 215 E HA 0.028 4.379 4.350 0.001 0.000 0.192 215 E C 1.822 178.401 176.600 -0.036 0.000 0.973 215 E CA 0.828 57.209 56.400 -0.030 0.000 0.851 215 E CB -0.222 29.469 29.700 -0.015 0.000 0.804 215 E HN 0.801 nan 8.360 nan 0.000 0.477 216 N N 0.520 119.189 118.700 -0.052 0.000 2.282 216 N HA -0.073 4.668 4.740 0.001 0.000 0.185 216 N C 1.893 177.358 175.510 -0.074 0.000 1.099 216 N CA 0.722 53.742 53.050 -0.049 0.000 0.878 216 N CB -0.904 37.564 38.487 -0.032 0.000 0.993 216 N HN 0.185 nan 8.380 nan 0.000 0.481 217 C N -1.246 117.967 119.300 -0.145 0.000 2.425 217 C HA 0.119 4.579 4.460 0.001 0.000 0.277 217 C C 2.505 177.510 174.990 0.025 0.000 1.280 217 C CA 0.521 59.395 59.018 -0.240 0.000 1.744 217 C CB -1.355 26.091 27.740 -0.489 0.000 1.989 217 C HN 0.362 nan 8.230 nan 0.000 0.491 218 S N 2.384 118.087 115.700 0.004 0.000 2.356 218 S HA -0.156 4.315 4.470 0.001 0.000 0.223 218 S C 2.234 176.856 174.600 0.037 0.000 1.032 218 S CA 2.090 60.311 58.200 0.035 0.000 1.005 218 S CB -0.564 62.641 63.200 0.010 0.000 0.867 218 S HN 0.951 nan 8.310 nan 0.000 0.449 219 S N 1.553 117.261 115.700 0.014 0.000 2.423 219 S HA 0.085 4.556 4.470 0.001 0.000 0.231 219 S C 1.759 176.356 174.600 -0.005 0.000 1.014 219 S CA 0.598 58.799 58.200 0.001 0.000 0.965 219 S CB -0.530 62.663 63.200 -0.011 0.000 0.785 219 S HN 0.357 nan 8.310 nan 0.000 0.495 220 L N 0.075 121.312 121.223 0.025 0.000 2.068 220 L HA 0.158 4.499 4.340 0.001 0.000 0.204 220 L C 2.496 179.371 176.870 0.008 0.000 1.076 220 L CA 0.844 55.698 54.840 0.024 0.000 0.753 220 L CB -0.414 41.732 42.059 0.144 0.000 0.910 220 L HN 0.275 nan 8.230 nan 0.000 0.439 221 I N -0.318 120.295 120.570 0.072 0.000 2.614 221 I HA -0.252 3.918 4.170 0.001 0.000 0.258 221 I C 2.384 178.439 176.117 -0.103 0.000 1.189 221 I CA 1.371 62.582 61.300 -0.149 0.000 1.462 221 I CB -0.191 37.716 38.000 -0.154 0.000 1.092 221 I HN 0.260 nan 8.210 nan 0.000 0.442 222 Q N -0.023 119.766 119.800 -0.019 0.000 2.291 222 Q HA -0.121 4.219 4.340 0.001 0.000 0.205 222 Q C 0.357 176.360 176.000 0.005 0.000 0.970 222 Q CA 0.467 56.277 55.803 0.013 0.000 0.876 222 Q CB -0.012 28.735 28.738 0.014 0.000 0.935 222 Q HN 0.499 nan 8.270 nan 0.000 0.455 223 Q N 0.529 120.309 119.800 -0.033 0.000 2.364 223 Q HA -0.047 4.293 4.340 0.001 0.000 0.267 223 Q C 0.462 176.456 176.000 -0.011 0.000 0.999 223 Q CA 0.397 56.177 55.803 -0.038 0.000 0.886 223 Q CB 0.810 29.494 28.738 -0.091 0.000 1.243 223 Q HN 0.290 nan 8.270 nan 0.000 0.415 224 E N 1.691 121.898 120.200 0.012 0.000 2.204 224 E HA -0.180 4.170 4.350 0.001 0.000 0.195 224 E C -0.073 176.562 176.600 0.059 0.000 0.990 224 E CA 0.919 57.344 56.400 0.041 0.000 0.821 224 E CB 0.481 30.200 29.700 0.033 0.000 0.750 224 E HN 0.509 nan 8.360 nan 0.000 0.477 225 D N -0.402 120.024 120.400 0.044 0.000 2.398 225 D HA 0.120 4.760 4.640 0.001 0.000 0.210 225 D C 0.034 176.404 176.300 0.118 0.000 1.094 225 D CA 0.044 54.102 54.000 0.097 0.000 0.839 225 D CB 0.762 41.638 40.800 0.126 0.000 0.963 225 D HN 0.168 nan 8.370 nan 0.000 0.506 226 I N 1.903 122.445 120.570 -0.047 0.000 2.297 226 I HA 0.093 4.263 4.170 0.001 0.000 0.291 226 I C 0.440 176.478 176.117 -0.132 0.000 1.033 226 I CA -0.199 61.005 61.300 -0.161 0.000 1.253 226 I CB 1.233 39.002 38.000 -0.384 0.000 1.396 226 I HN -0.326 nan 8.210 nan 0.000 0.476 227 D N 5.448 125.821 120.400 -0.046 0.000 2.402 227 D HA 0.316 4.957 4.640 0.001 0.000 0.216 227 D C 0.756 176.911 176.300 -0.241 0.000 1.128 227 D CA 0.316 54.315 54.000 -0.002 0.000 0.833 227 D CB 1.257 42.173 40.800 0.195 0.000 0.971 227 D HN 0.826 nan 8.370 nan 0.000 0.503 228 G N 0.037 108.511 108.800 -0.544 0.000 2.339 228 G HA2 0.240 4.200 3.960 0.001 0.000 0.275 228 G HA3 0.240 4.200 3.960 0.001 0.000 0.275 228 G C -1.739 172.667 174.900 -0.823 0.000 1.323 228 G CA -1.047 43.583 45.100 -0.784 0.000 0.927 228 G HN 0.046 nan 8.290 nan 0.000 0.486 229 F N -1.005 119.019 119.950 0.123 0.000 2.599 229 F HA 0.735 5.263 4.527 0.001 0.000 0.311 229 F C -0.374 175.521 175.800 0.160 0.000 1.076 229 F CA -0.978 57.102 58.000 0.134 0.000 0.937 229 F CB 2.291 41.363 39.000 0.121 0.000 1.282 229 F HN 0.456 nan 8.300 nan 0.000 0.460 230 L N 3.240 124.629 121.223 0.277 0.000 2.283 230 L HA 0.660 5.000 4.340 0.001 0.000 0.281 230 L C -1.073 175.895 176.870 0.163 0.000 1.033 230 L CA -0.487 54.468 54.840 0.192 0.000 0.848 230 L CB 0.825 42.919 42.059 0.058 0.000 1.226 230 L HN 0.427 nan 8.230 nan 0.000 0.429 231 V N 5.695 125.739 119.914 0.217 0.000 2.407 231 V HA 0.613 4.734 4.120 0.001 0.000 0.278 231 V C 0.918 177.074 176.094 0.104 0.000 1.037 231 V CA 0.165 62.567 62.300 0.170 0.000 0.900 231 V CB 0.667 32.671 31.823 0.302 0.000 0.983 231 V HN 0.854 nan 8.190 nan 0.000 0.459 232 G N 2.817 111.666 108.800 0.081 0.000 2.722 232 G HA2 -0.034 3.926 3.960 0.001 0.000 0.201 232 G HA3 -0.034 3.926 3.960 0.001 0.000 0.201 232 G C 1.110 176.054 174.900 0.073 0.000 1.926 232 G CA 0.626 45.776 45.100 0.084 0.000 0.872 232 G HN 0.636 nan 8.290 nan 0.000 0.581 233 N N 1.046 119.781 118.700 0.058 0.000 2.094 233 N HA -0.094 4.647 4.740 0.001 0.000 0.191 233 N C 2.178 177.712 175.510 0.040 0.000 1.023 233 N CA 1.997 55.071 53.050 0.041 0.000 0.857 233 N CB -0.405 38.103 38.487 0.036 0.000 1.013 233 N HN 0.282 nan 8.380 nan 0.000 0.426 234 A N -0.559 122.299 122.820 0.062 0.000 2.121 234 A HA -0.038 4.282 4.320 0.001 0.000 0.218 234 A C 2.149 179.817 177.584 0.140 0.000 1.154 234 A CA 1.543 53.640 52.037 0.099 0.000 0.679 234 A CB -0.769 18.296 19.000 0.109 0.000 0.795 234 A HN 0.531 nan 8.150 nan 0.000 0.458 235 S N -1.138 114.577 115.700 0.025 0.000 2.527 235 S HA 0.066 4.536 4.470 0.001 0.000 0.222 235 S C 1.295 175.902 174.600 0.011 0.000 0.985 235 S CA 0.560 58.596 58.200 -0.273 0.000 0.921 235 S CB -0.239 62.674 63.200 -0.478 0.000 0.772 235 S HN 0.194 nan 8.310 nan 0.000 0.529 236 L N 1.078 122.281 121.223 -0.033 0.000 2.492 236 L HA 0.378 4.718 4.340 0.001 0.000 0.223 236 L C 0.704 177.504 176.870 -0.116 0.000 1.132 236 L CA 0.903 55.617 54.840 -0.210 0.000 0.850 236 L CB -0.662 41.280 42.059 -0.194 0.000 0.966 236 L HN 0.286 nan 8.230 nan 0.000 0.454 237 K N -0.491 119.937 120.400 0.048 0.000 2.118 237 K HA 0.206 4.526 4.320 0.001 0.000 0.254 237 K C 0.798 177.537 176.600 0.232 0.000 0.961 237 K CA -0.515 55.827 56.287 0.090 0.000 0.876 237 K CB 1.270 33.824 32.500 0.090 0.000 1.077 237 K HN -0.080 nan 8.250 nan 0.000 0.440 238 E N 0.419 120.723 120.200 0.174 0.000 2.268 238 E HA -0.132 4.219 4.350 0.001 0.000 0.195 238 E C 1.209 177.956 176.600 0.245 0.000 0.995 238 E CA 1.174 57.720 56.400 0.243 0.000 0.836 238 E CB 0.093 29.873 29.700 0.132 0.000 0.763 238 E HN 0.575 nan 8.360 nan 0.000 0.491 239 S N 0.251 116.057 115.700 0.178 0.000 2.607 239 S HA -0.070 4.400 4.470 0.001 0.000 0.224 239 S C 1.463 176.142 174.600 0.131 0.000 0.969 239 S CA -0.153 58.120 58.200 0.122 0.000 0.927 239 S CB -0.370 62.876 63.200 0.077 0.000 0.772 239 S HN 0.251 nan 8.310 nan 0.000 0.533 240 F N 3.403 123.383 119.950 0.050 0.000 2.333 240 F HA -0.062 4.466 4.527 0.002 0.000 0.300 240 F C 2.028 177.743 175.800 -0.142 0.000 1.083 240 F CA 0.963 58.942 58.000 -0.034 0.000 1.395 240 F CB -0.404 38.605 39.000 0.014 0.000 1.056 240 F HN 0.207 nan 8.300 nan 0.000 0.529 241 V N -2.278 117.530 119.914 -0.176 0.000 2.490 241 V HA -0.226 3.895 4.120 0.001 0.000 0.250 241 V C 1.875 177.837 176.094 -0.221 0.000 1.061 241 V CA 2.191 64.350 62.300 -0.234 0.000 1.064 241 V CB -0.901 30.905 31.823 -0.029 0.000 0.670 241 V HN 0.156 nan 8.190 nan 0.000 0.461 242 D N 0.616 120.926 120.400 -0.149 0.000 2.224 242 D HA 0.058 4.699 4.640 0.001 0.000 0.205 242 D C 2.070 178.268 176.300 -0.170 0.000 0.965 242 D CA 1.396 55.326 54.000 -0.117 0.000 0.852 242 D CB -0.073 40.692 40.800 -0.058 0.000 0.947 242 D HN 0.528 nan 8.370 nan 0.000 0.494 243 I N 0.485 120.893 120.570 -0.271 0.000 2.353 243 I HA -0.154 4.017 4.170 0.001 0.000 0.248 243 I C 2.184 178.116 176.117 -0.307 0.000 1.119 243 I CA 0.577 61.691 61.300 -0.310 0.000 1.417 243 I CB -0.048 37.735 38.000 -0.361 0.000 1.078 243 I HN -0.075 nan 8.210 nan 0.000 0.421 244 I N 0.701 120.972 120.570 -0.497 0.000 2.315 244 I HA -0.244 3.926 4.170 0.001 0.000 0.248 244 I C 2.382 178.358 176.117 -0.234 0.000 1.117 244 I CA 1.331 62.373 61.300 -0.431 0.000 1.404 244 I CB -0.377 37.257 38.000 -0.611 0.000 1.071 244 I HN 0.107 nan 8.210 nan 0.000 0.419 245 K N 0.805 121.097 120.400 -0.180 0.000 2.147 245 K HA -0.152 4.168 4.320 0.001 0.000 0.205 245 K C 2.290 178.867 176.600 -0.037 0.000 1.049 245 K CA 1.750 57.986 56.287 -0.085 0.000 0.936 245 K CB -0.189 32.272 32.500 -0.064 0.000 0.722 245 K HN 0.411 nan 8.250 nan 0.000 0.446 246 S N 0.384 116.065 115.700 -0.033 0.000 2.447 246 S HA -0.062 4.408 4.470 0.001 0.000 0.233 246 S C 1.858 176.490 174.600 0.053 0.000 1.006 246 S CA 0.900 59.112 58.200 0.021 0.000 0.957 246 S CB 0.021 63.243 63.200 0.037 0.000 0.773 246 S HN 0.253 nan 8.310 nan 0.000 0.507 247 A N 0.518 123.363 122.820 0.041 0.000 2.345 247 A HA 0.553 4.874 4.320 0.001 0.000 0.225 247 A C 0.843 178.522 177.584 0.158 0.000 1.243 247 A CA -0.410 51.673 52.037 0.078 0.000 0.875 247 A CB -0.315 18.677 19.000 -0.014 0.000 0.929 247 A HN 0.552 nan 8.150 nan 0.000 0.502 248 M N 0.000 119.645 119.600 0.075 0.000 2.572 248 M HA 0.000 4.480 4.480 0.001 0.000 0.227 248 M CA 0.000 55.337 55.300 0.062 0.000 0.988 248 M CB 0.000 32.617 32.600 0.028 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411