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 3jq8_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPX AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.539 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 3 A N 2.362 125.105 122.820 -0.128 0.000 2.477 3 A HA 0.496 4.821 4.320 0.007 0.000 0.246 3 A C -2.372 175.063 177.584 -0.248 0.000 1.078 3 A CA -0.785 51.125 52.037 -0.211 0.000 0.770 3 A CB -0.202 18.665 19.000 -0.221 0.000 1.011 3 A HN 0.220 nan 8.150 nan 0.000 0.494 4 P HA 0.425 nan 4.420 nan 0.000 0.274 4 P C -0.556 176.604 177.300 -0.233 0.000 1.237 4 P CA -0.026 62.879 63.100 -0.326 0.000 0.793 4 P CB 0.975 32.347 31.700 -0.546 0.000 0.977 5 A N 1.116 123.899 122.820 -0.063 0.000 2.350 5 A HA 0.802 5.126 4.320 0.007 0.000 0.324 5 A C -0.955 176.706 177.584 0.129 0.000 1.118 5 A CA -0.607 51.396 52.037 -0.057 0.000 0.783 5 A CB 1.224 20.160 19.000 -0.108 0.000 1.236 5 A HN 0.530 nan 8.150 nan 0.000 0.457 6 A N 1.174 124.054 122.820 0.101 0.000 2.449 6 A HA 0.684 5.009 4.320 0.007 0.000 0.302 6 A C -1.078 176.550 177.584 0.074 0.000 1.048 6 A CA -0.445 51.632 52.037 0.067 0.000 0.708 6 A CB 1.438 20.387 19.000 -0.086 0.000 1.274 6 A HN 1.146 nan 8.150 nan 0.000 0.410 7 V N 2.241 122.195 119.914 0.067 0.000 2.394 7 V HA 0.484 4.609 4.120 0.007 0.000 0.282 7 V C -0.454 175.653 176.094 0.023 0.000 1.031 7 V CA -0.374 61.972 62.300 0.077 0.000 0.881 7 V CB 1.419 33.297 31.823 0.092 0.000 0.982 7 V HN 0.640 nan 8.190 nan 0.000 0.451 8 V N 4.201 124.147 119.914 0.053 0.000 2.407 8 V HA 0.397 4.521 4.120 0.007 0.000 0.291 8 V C 0.374 176.524 176.094 0.093 0.000 1.018 8 V CA -0.619 61.703 62.300 0.037 0.000 0.842 8 V CB 1.901 33.742 31.823 0.030 0.000 0.996 8 V HN 0.989 nan 8.190 nan 0.000 0.426 9 T N 0.766 115.349 114.554 0.048 0.000 2.897 9 T HA 0.522 4.877 4.350 0.007 0.000 0.294 9 T C 1.013 175.832 174.700 0.199 0.000 1.004 9 T CA 0.349 62.497 62.100 0.080 0.000 1.106 9 T CB 1.297 70.082 68.868 -0.139 0.000 0.949 9 T HN 1.930 nan 8.240 nan 0.000 0.520 10 G N 1.474 110.534 108.800 0.433 0.000 2.371 10 G HA2 -0.007 3.958 3.960 0.007 0.000 0.299 10 G HA3 -0.007 3.958 3.960 0.007 0.000 0.299 10 G C 0.648 175.647 174.900 0.165 0.000 1.014 10 G CA -0.033 45.229 45.100 0.270 0.000 1.097 10 G HN 1.548 nan 8.290 nan 0.000 0.512 11 A N -0.786 122.133 122.820 0.165 0.000 2.308 11 A HA 0.715 5.039 4.320 0.007 0.000 0.217 11 A C 2.354 179.982 177.584 0.072 0.000 1.216 11 A CA 1.247 53.345 52.037 0.102 0.000 0.864 11 A CB -0.068 18.994 19.000 0.102 0.000 0.902 11 A HN 1.758 nan 8.150 nan 0.000 0.499 12 A N 0.675 123.543 122.820 0.080 0.000 1.969 12 A HA 0.082 4.407 4.320 0.007 0.000 0.218 12 A C 1.201 178.790 177.584 0.008 0.000 1.169 12 A CA 1.444 53.497 52.037 0.027 0.000 0.635 12 A CB -0.110 18.897 19.000 0.012 0.000 0.810 12 A HN 0.602 nan 8.150 nan 0.000 0.445 13 K N -3.082 117.332 120.400 0.024 0.000 2.499 13 K HA 0.648 4.972 4.320 0.007 0.000 0.277 13 K C -0.168 176.439 176.600 0.012 0.000 1.025 13 K CA -0.906 55.388 56.287 0.010 0.000 0.900 13 K CB 1.548 34.051 32.500 0.005 0.000 1.494 13 K HN 0.129 nan 8.250 nan 0.000 0.442 14 R N -0.585 119.916 120.500 0.001 0.000 3.878 14 R HA -0.280 4.065 4.340 0.007 0.000 0.446 14 R C 1.610 177.906 176.300 -0.007 0.000 0.241 14 R CA 1.373 57.469 56.100 -0.007 0.000 1.411 14 R CB -1.812 28.482 30.300 -0.010 0.000 1.019 14 R HN 0.700 nan 8.270 nan 0.000 0.555 15 I N 0.566 121.127 120.570 -0.015 0.000 2.151 15 I HA -0.273 3.902 4.170 0.007 0.000 0.243 15 I C 2.550 178.663 176.117 -0.006 0.000 1.080 15 I CA 2.102 63.392 61.300 -0.016 0.000 1.339 15 I CB -0.737 37.246 38.000 -0.028 0.000 1.039 15 I HN 0.780 nan 8.210 nan 0.000 0.409 16 G N 0.277 109.082 108.800 0.008 0.000 2.440 16 G HA2 -0.301 3.664 3.960 0.007 0.000 0.218 16 G HA3 -0.301 3.664 3.960 0.007 0.000 0.218 16 G C 1.777 176.688 174.900 0.019 0.000 1.154 16 G CA 0.840 45.953 45.100 0.022 0.000 0.767 16 G HN 0.295 nan 8.290 nan 0.000 0.552 17 R N 0.481 120.991 120.500 0.016 0.000 2.073 17 R HA -0.004 4.340 4.340 0.007 0.000 0.234 17 R C 2.926 179.227 176.300 0.002 0.000 1.134 17 R CA 1.471 57.576 56.100 0.008 0.000 0.952 17 R CB -0.410 29.891 30.300 0.001 0.000 0.850 17 R HN 0.297 nan 8.270 nan 0.000 0.433 18 A N 1.005 123.824 122.820 -0.002 0.000 1.908 18 A HA -0.166 4.159 4.320 0.007 0.000 0.218 18 A C 2.139 179.721 177.584 -0.003 0.000 1.181 18 A CA 1.524 53.559 52.037 -0.003 0.000 0.627 18 A CB -0.510 18.485 19.000 -0.007 0.000 0.818 18 A HN 0.363 nan 8.150 nan 0.000 0.445 19 I N -0.311 120.253 120.570 -0.010 0.000 2.179 19 I HA -0.272 3.902 4.170 0.007 0.000 0.242 19 I C 2.984 179.088 176.117 -0.022 0.000 1.088 19 I CA 1.113 62.400 61.300 -0.023 0.000 1.357 19 I CB -0.376 37.604 38.000 -0.033 0.000 1.051 19 I HN 0.346 nan 8.210 nan 0.000 0.409 20 A N 0.398 123.216 122.820 -0.003 0.000 1.902 20 A HA -0.151 4.174 4.320 0.007 0.000 0.217 20 A C 2.441 180.049 177.584 0.040 0.000 1.181 20 A CA 1.824 53.871 52.037 0.015 0.000 0.623 20 A CB -0.999 18.017 19.000 0.027 0.000 0.818 20 A HN 0.240 nan 8.150 nan 0.000 0.443 21 V N -0.030 119.898 119.914 0.024 0.000 2.343 21 V HA -0.255 3.870 4.120 0.007 0.000 0.247 21 V C 2.536 178.674 176.094 0.073 0.000 1.051 21 V CA 2.427 64.748 62.300 0.034 0.000 1.036 21 V CB -0.597 31.231 31.823 0.008 0.000 0.654 21 V HN 0.640 nan 8.190 nan 0.000 0.451 22 K N -0.407 120.018 120.400 0.042 0.000 2.062 22 K HA -0.047 4.278 4.320 0.007 0.000 0.205 22 K C 2.156 178.784 176.600 0.047 0.000 1.051 22 K CA 1.035 57.346 56.287 0.041 0.000 0.941 22 K CB -0.128 32.382 32.500 0.017 0.000 0.719 22 K HN 0.346 nan 8.250 nan 0.000 0.440 23 L N 0.288 121.516 121.223 0.009 0.000 2.012 23 L HA -0.250 4.095 4.340 0.007 0.000 0.210 23 L C 2.764 179.720 176.870 0.143 0.000 1.073 23 L CA 1.454 56.273 54.840 -0.036 0.000 0.748 23 L CB -0.664 41.259 42.059 -0.226 0.000 0.891 23 L HN 0.436 nan 8.230 nan 0.000 0.431 24 H N 0.281 119.381 119.070 0.050 0.000 2.353 24 H HA -0.189 4.370 4.556 0.005 0.000 0.300 24 H C 2.151 177.512 175.328 0.055 0.000 1.090 24 H CA 1.831 57.914 56.048 0.059 0.000 1.327 24 H CB 0.195 29.973 29.762 0.026 0.000 1.383 24 H HN 0.439 nan 8.280 nan 0.000 0.508 25 Q N -0.503 119.398 119.800 0.168 0.000 2.226 25 Q HA -0.085 4.260 4.340 0.007 0.000 0.204 25 Q C 1.960 177.986 176.000 0.043 0.000 0.975 25 Q CA 1.869 57.733 55.803 0.101 0.000 0.866 25 Q CB 0.230 29.024 28.738 0.095 0.000 0.915 25 Q HN 0.461 nan 8.270 nan 0.000 0.440 26 T N -1.658 112.942 114.554 0.077 0.000 3.055 26 T HA 0.091 4.446 4.350 0.007 0.000 0.265 26 T C 1.097 175.815 174.700 0.030 0.000 1.111 26 T CA 0.894 63.049 62.100 0.091 0.000 1.118 26 T CB 0.374 69.353 68.868 0.184 0.000 0.909 26 T HN 0.525 nan 8.240 nan 0.000 0.501 27 G N 0.040 108.819 108.800 -0.035 0.000 2.173 27 G HA2 -0.142 3.823 3.960 0.007 0.000 0.142 27 G HA3 -0.142 3.823 3.960 0.007 0.000 0.142 27 G C -0.263 174.475 174.900 -0.270 0.000 1.019 27 G CA -0.851 44.140 45.100 -0.182 0.000 0.699 27 G HN 0.448 nan 8.290 nan 0.000 0.495 28 Y N 1.086 121.257 120.300 -0.214 0.000 2.301 28 Y HA 0.658 5.213 4.550 0.008 0.000 0.325 28 Y C 1.355 177.089 175.900 -0.278 0.000 1.203 28 Y CA -0.358 57.619 58.100 -0.205 0.000 1.255 28 Y CB 0.772 39.159 38.460 -0.123 0.000 1.232 28 Y HN 0.072 nan 8.280 nan 0.000 0.501 29 R N 1.806 122.164 120.500 -0.237 0.000 2.404 29 R HA 0.601 4.946 4.340 0.007 0.000 0.291 29 R C -1.192 174.879 176.300 -0.381 0.000 1.025 29 R CA -0.894 54.908 56.100 -0.496 0.000 0.991 29 R CB 1.111 30.690 30.300 -1.201 0.000 1.053 29 R HN 0.504 nan 8.270 nan 0.000 0.479 30 V N -0.655 119.175 119.914 -0.141 0.000 2.638 30 V HA 0.457 4.581 4.120 0.007 0.000 0.306 30 V C -0.278 175.988 176.094 0.286 0.000 1.052 30 V CA -1.025 61.329 62.300 0.090 0.000 0.885 30 V CB 1.974 33.865 31.823 0.113 0.000 0.999 30 V HN 0.399 nan 8.190 nan 0.000 0.424 31 V N 6.093 126.185 119.914 0.296 0.000 2.408 31 V HA 0.392 4.516 4.120 0.007 0.000 0.267 31 V C 0.253 176.467 176.094 0.200 0.000 1.047 31 V CA -0.075 62.390 62.300 0.274 0.000 0.937 31 V CB 0.942 32.911 31.823 0.244 0.000 0.999 31 V HN 0.788 nan 8.190 nan 0.000 0.472 32 I N 5.866 126.550 120.570 0.190 0.000 2.291 32 I HA 0.233 4.408 4.170 0.007 0.000 0.292 32 I C 0.527 176.785 176.117 0.235 0.000 1.064 32 I CA -0.072 61.334 61.300 0.177 0.000 1.269 32 I CB 0.139 38.216 38.000 0.128 0.000 1.418 32 I HN 0.639 nan 8.210 nan 0.000 0.485 33 H N 8.113 127.270 119.070 0.145 0.000 2.525 33 H HA 0.328 4.888 4.556 0.007 0.000 0.339 33 H C -1.475 173.979 175.328 0.210 0.000 1.109 33 H CA -0.195 55.933 56.048 0.135 0.000 1.352 33 H CB 1.195 30.998 29.762 0.067 0.000 1.461 33 H HN 0.593 nan 8.280 nan 0.000 0.533 34 Y N 2.428 122.334 120.300 -0.658 0.000 2.597 34 Y HA 0.248 4.802 4.550 0.007 0.000 0.340 34 Y C 0.118 175.751 175.900 -0.446 0.000 1.097 34 Y CA -0.912 56.950 58.100 -0.397 0.000 1.037 34 Y CB 1.098 39.468 38.460 -0.150 0.000 1.305 34 Y HN 0.689 nan 8.280 nan 0.000 0.463 35 H N 0.672 119.597 119.070 -0.241 0.000 2.336 35 H HA 0.229 4.790 4.556 0.007 0.000 0.307 35 H C 0.060 175.398 175.328 0.016 0.000 1.056 35 H CA 0.702 56.632 56.048 -0.196 0.000 1.471 35 H CB 0.598 30.354 29.762 -0.010 0.000 1.502 35 H HN 0.753 nan 8.280 nan 0.000 0.630 36 N N 0.292 118.963 118.700 -0.049 0.000 2.348 36 N HA 0.024 4.768 4.740 0.007 0.000 0.183 36 N C 0.177 175.745 175.510 0.098 0.000 1.094 36 N CA 0.193 53.202 53.050 -0.068 0.000 0.885 36 N CB 0.644 39.038 38.487 -0.155 0.000 1.065 36 N HN 0.023 nan 8.380 nan 0.000 0.472 37 S N 1.430 117.219 115.700 0.149 0.000 4.183 37 S HA 0.292 4.767 4.470 0.007 0.000 0.195 37 S C 1.367 175.784 174.600 -0.305 0.000 1.421 37 S CA -0.278 57.912 58.200 -0.017 0.000 0.920 37 S CB 0.119 63.321 63.200 0.003 0.000 1.525 37 S HN 0.323 nan 8.310 nan 0.000 0.447 38 A N 2.359 124.965 122.820 -0.357 0.000 1.873 38 A HA -0.127 4.198 4.320 0.007 0.000 0.215 38 A C 2.045 179.362 177.584 -0.445 0.000 1.186 38 A CA 1.022 52.647 52.037 -0.687 0.000 0.616 38 A CB -0.311 18.552 19.000 -0.228 0.000 0.823 38 A HN 0.623 nan 8.150 nan 0.000 0.442 39 E N -0.161 119.900 120.200 -0.233 0.000 2.153 39 E HA -0.120 4.234 4.350 0.007 0.000 0.194 39 E C 2.230 178.737 176.600 -0.155 0.000 0.988 39 E CA 0.937 57.243 56.400 -0.156 0.000 0.811 39 E CB -0.273 29.370 29.700 -0.095 0.000 0.746 39 E HN 0.622 nan 8.360 nan 0.000 0.466 40 A N 1.551 124.272 122.820 -0.165 0.000 1.897 40 A HA 0.041 4.365 4.320 0.007 0.000 0.215 40 A C 2.386 179.883 177.584 -0.144 0.000 1.181 40 A CA 1.358 53.320 52.037 -0.124 0.000 0.620 40 A CB -0.388 18.560 19.000 -0.087 0.000 0.821 40 A HN 0.268 nan 8.150 nan 0.000 0.443 41 A N -0.505 122.167 122.820 -0.246 0.000 1.873 41 A HA 0.038 4.362 4.320 0.007 0.000 0.215 41 A C 2.206 179.691 177.584 -0.164 0.000 1.186 41 A CA 1.679 53.585 52.037 -0.218 0.000 0.616 41 A CB -0.944 17.819 19.000 -0.395 0.000 0.823 41 A HN 0.348 nan 8.150 nan 0.000 0.442 42 V N -0.338 119.449 119.914 -0.211 0.000 2.343 42 V HA -0.215 3.910 4.120 0.007 0.000 0.247 42 V C 2.811 178.855 176.094 -0.083 0.000 1.051 42 V CA 2.300 64.527 62.300 -0.123 0.000 1.036 42 V CB -0.726 31.022 31.823 -0.124 0.000 0.654 42 V HN 0.652 nan 8.190 nan 0.000 0.451 43 S N -0.299 115.346 115.700 -0.091 0.000 2.370 43 S HA -0.202 4.273 4.470 0.007 0.000 0.226 43 S C 1.925 176.490 174.600 -0.058 0.000 1.033 43 S CA 2.010 60.171 58.200 -0.066 0.000 1.011 43 S CB -0.323 62.838 63.200 -0.065 0.000 0.852 43 S HN 0.442 nan 8.310 nan 0.000 0.457 44 L N 1.679 122.864 121.223 -0.063 0.000 2.056 44 L HA 0.175 4.519 4.340 0.007 0.000 0.207 44 L C 2.456 179.290 176.870 -0.060 0.000 1.078 44 L CA 1.997 56.802 54.840 -0.058 0.000 0.749 44 L CB -1.235 40.795 42.059 -0.048 0.000 0.901 44 L HN 0.297 nan 8.230 nan 0.000 0.433 45 A N -0.410 122.385 122.820 -0.041 0.000 1.865 45 A HA -0.325 3.999 4.320 0.007 0.000 0.217 45 A C 2.097 179.666 177.584 -0.025 0.000 1.191 45 A CA 2.082 54.108 52.037 -0.018 0.000 0.623 45 A CB -1.229 17.775 19.000 0.006 0.000 0.826 45 A HN 0.603 nan 8.150 nan 0.000 0.444 46 D N -0.593 119.791 120.400 -0.027 0.000 2.106 46 D HA -0.242 4.402 4.640 0.007 0.000 0.191 46 D C 1.957 178.238 176.300 -0.032 0.000 0.997 46 D CA 1.872 55.858 54.000 -0.022 0.000 0.834 46 D CB -0.338 40.448 40.800 -0.024 0.000 0.956 46 D HN 0.609 nan 8.370 nan 0.000 0.448 47 E N -0.446 119.725 120.200 -0.049 0.000 2.058 47 E HA -0.183 4.171 4.350 0.007 0.000 0.194 47 E C 2.383 178.927 176.600 -0.092 0.000 0.997 47 E CA 1.014 57.380 56.400 -0.058 0.000 0.801 47 E CB -0.168 29.495 29.700 -0.061 0.000 0.746 47 E HN 0.408 nan 8.360 nan 0.000 0.450 48 L N 0.682 121.808 121.223 -0.163 0.000 2.109 48 L HA -0.112 4.233 4.340 0.007 0.000 0.207 48 L C 2.296 179.075 176.870 -0.152 0.000 1.086 48 L CA 0.596 55.222 54.840 -0.356 0.000 0.760 48 L CB -0.500 41.190 42.059 -0.616 0.000 0.910 48 L HN 0.114 nan 8.230 nan 0.000 0.437 49 N N 0.536 119.211 118.700 -0.041 0.000 2.309 49 N HA -0.128 4.616 4.740 0.007 0.000 0.182 49 N C 1.735 177.270 175.510 0.042 0.000 1.018 49 N CA 0.973 54.049 53.050 0.043 0.000 0.876 49 N CB -0.008 38.506 38.487 0.046 0.000 0.972 49 N HN 0.348 nan 8.380 nan 0.000 0.434 50 K N 0.679 121.087 120.400 0.014 0.000 2.097 50 K HA -0.151 4.174 4.320 0.007 0.000 0.206 50 K C 1.751 178.371 176.600 0.034 0.000 1.049 50 K CA 0.994 57.292 56.287 0.018 0.000 0.933 50 K CB 0.061 32.563 32.500 0.003 0.000 0.717 50 K HN 0.071 nan 8.250 nan 0.000 0.442 51 E N 0.585 120.813 120.200 0.047 0.000 2.046 51 E HA -0.028 4.326 4.350 0.007 0.000 0.190 51 E C -0.115 176.553 176.600 0.114 0.000 0.982 51 E CA 1.140 57.593 56.400 0.088 0.000 0.800 51 E CB 0.408 30.185 29.700 0.130 0.000 0.756 51 E HN 0.011 nan 8.360 nan 0.000 0.449 52 R N 0.019 120.616 120.500 0.161 0.000 2.515 52 R HA 0.370 4.714 4.340 0.007 0.000 0.291 52 R C -1.076 175.299 176.300 0.125 0.000 1.046 52 R CA -0.443 55.731 56.100 0.124 0.000 0.914 52 R CB 2.093 32.449 30.300 0.093 0.000 1.191 52 R HN -0.049 nan 8.270 nan 0.000 0.435 53 S N 2.767 118.516 115.700 0.082 0.000 2.558 53 S HA -0.005 4.470 4.470 0.007 0.000 0.288 53 S C 0.552 175.214 174.600 0.105 0.000 1.318 53 S CA -0.034 58.215 58.200 0.081 0.000 1.056 53 S CB 0.151 63.385 63.200 0.057 0.000 0.853 53 S HN 0.698 nan 8.310 nan 0.000 0.505 54 N N 0.716 119.491 118.700 0.125 0.000 2.738 54 N HA -0.150 4.595 4.740 0.007 0.000 0.249 54 N C 0.526 176.202 175.510 0.278 0.000 1.047 54 N CA 1.222 54.380 53.050 0.180 0.000 0.707 54 N CB -1.641 36.932 38.487 0.145 0.000 0.937 54 N HN 0.898 nan 8.380 nan 0.000 0.545 55 T N -4.466 110.244 114.554 0.259 0.000 3.058 55 T HA 0.584 4.938 4.350 0.007 0.000 0.278 55 T C 0.295 175.156 174.700 0.268 0.000 0.974 55 T CA 0.386 62.607 62.100 0.201 0.000 0.893 55 T CB 0.884 69.859 68.868 0.178 0.000 1.138 55 T HN 0.491 nan 8.240 nan 0.000 0.529 56 A N 1.290 124.309 122.820 0.330 0.000 2.427 56 A HA 0.816 5.140 4.320 0.007 0.000 0.298 56 A C -0.642 177.099 177.584 0.261 0.000 1.036 56 A CA -0.698 51.507 52.037 0.280 0.000 0.701 56 A CB 1.788 20.850 19.000 0.105 0.000 1.250 56 A HN 1.018 nan 8.150 nan 0.000 0.412 57 V N 0.001 120.073 119.914 0.264 0.000 3.130 57 V HA 0.946 5.070 4.120 0.007 0.000 0.310 57 V C -0.146 176.033 176.094 0.143 0.000 1.158 57 V CA -0.541 61.846 62.300 0.144 0.000 1.029 57 V CB 1.226 33.078 31.823 0.048 0.000 1.057 57 V HN 1.742 nan 8.190 nan 0.000 0.436 58 V N -0.921 119.065 119.914 0.120 0.000 2.769 58 V HA 0.891 5.015 4.120 0.007 0.000 0.312 58 V C -0.226 175.969 176.094 0.169 0.000 1.058 58 V CA -0.486 61.916 62.300 0.169 0.000 0.952 58 V CB 1.256 33.187 31.823 0.180 0.000 1.019 58 V HN 1.493 nan 8.190 nan 0.000 0.445 59 C N 4.196 123.608 119.300 0.187 0.000 2.516 59 C HA 0.504 4.969 4.460 0.007 0.000 0.338 59 C C -0.556 174.384 174.990 -0.084 0.000 1.132 59 C CA -0.248 58.832 59.018 0.103 0.000 1.310 59 C CB 1.132 28.955 27.740 0.137 0.000 1.898 59 C HN 1.092 nan 8.230 nan 0.000 0.452 60 Q N 3.288 122.956 119.800 -0.221 0.000 2.256 60 Q HA 0.720 5.065 4.340 0.007 0.000 0.254 60 Q C -0.636 175.220 176.000 -0.241 0.000 0.916 60 Q CA 0.183 55.620 55.803 -0.609 0.000 0.932 60 Q CB 1.729 30.127 28.738 -0.568 0.000 1.207 60 Q HN 1.015 nan 8.270 nan 0.000 0.426 61 A N 3.804 126.504 122.820 -0.200 0.000 2.577 61 A HA 0.315 4.640 4.320 0.007 0.000 0.297 61 A C -1.446 176.232 177.584 0.157 0.000 1.060 61 A CA -0.787 51.304 52.037 0.091 0.000 0.697 61 A CB 1.342 20.467 19.000 0.208 0.000 1.281 61 A HN 0.672 nan 8.150 nan 0.000 0.402 62 D N 1.401 121.844 120.400 0.073 0.000 2.308 62 D HA 0.433 5.077 4.640 0.007 0.000 0.251 62 D C 0.334 176.592 176.300 -0.070 0.000 1.127 62 D CA 0.032 53.957 54.000 -0.125 0.000 0.876 62 D CB 0.971 41.735 40.800 -0.060 0.000 1.176 62 D HN 0.398 nan 8.370 nan 0.000 0.446 63 L N 2.614 123.767 121.223 -0.117 0.000 2.769 63 L HA 0.138 4.482 4.340 0.007 0.000 0.240 63 L C 0.710 177.551 176.870 -0.049 0.000 1.163 63 L CA -0.152 54.652 54.840 -0.060 0.000 0.962 63 L CB 0.325 42.347 42.059 -0.060 0.000 1.258 63 L HN 0.259 nan 8.230 nan 0.000 0.513 64 T N 0.874 115.387 114.554 -0.068 0.000 2.934 64 T HA -0.054 4.301 4.350 0.007 0.000 0.306 64 T C 0.419 175.117 174.700 -0.004 0.000 1.042 64 T CA 0.091 62.176 62.100 -0.025 0.000 1.145 64 T CB 0.353 69.208 68.868 -0.020 0.000 0.982 64 T HN 0.141 nan 8.240 nan 0.000 0.544 65 N N 2.273 120.978 118.700 0.008 0.000 2.454 65 N HA 0.236 4.980 4.740 0.007 0.000 0.260 65 N C -0.300 175.219 175.510 0.014 0.000 1.218 65 N CA 0.271 53.329 53.050 0.014 0.000 0.904 65 N CB 0.295 38.789 38.487 0.013 0.000 1.065 65 N HN 0.771 nan 8.380 nan 0.000 0.462 66 S N 1.637 117.347 115.700 0.017 0.000 2.655 66 S HA 0.225 4.699 4.470 0.007 0.000 0.266 66 S C 0.413 175.024 174.600 0.018 0.000 1.149 66 S CA -0.487 57.723 58.200 0.016 0.000 0.818 66 S CB 0.049 63.258 63.200 0.015 0.000 1.130 66 S HN 0.619 nan 8.310 nan 0.000 0.476 67 N N 0.156 118.866 118.700 0.016 0.000 2.381 67 N HA -0.104 4.641 4.740 0.007 0.000 0.182 67 N C 1.443 176.964 175.510 0.017 0.000 1.025 67 N CA 1.293 54.353 53.050 0.017 0.000 0.888 67 N CB -0.505 37.990 38.487 0.014 0.000 0.965 67 N HN 0.908 nan 8.380 nan 0.000 0.438 68 V N -3.194 116.730 119.914 0.016 0.000 3.647 68 V HA 0.268 4.392 4.120 0.007 0.000 0.279 68 V C 1.757 177.861 176.094 0.016 0.000 1.314 68 V CA -0.082 62.227 62.300 0.015 0.000 1.125 68 V CB -0.570 31.262 31.823 0.015 0.000 0.907 68 V HN 0.190 nan 8.190 nan 0.000 0.434 69 L N 1.414 122.648 121.223 0.018 0.000 2.056 69 L HA 0.156 4.501 4.340 0.007 0.000 0.207 69 L C -0.031 176.850 176.870 0.017 0.000 1.078 69 L CA 2.226 57.076 54.840 0.017 0.000 0.749 69 L CB -1.462 40.609 42.059 0.021 0.000 0.901 69 L HN 0.255 nan 8.230 nan 0.000 0.433 70 P HA -0.200 nan 4.420 nan 0.000 0.215 70 P C 1.549 178.851 177.300 0.003 0.000 1.157 70 P CA 2.184 65.293 63.100 0.016 0.000 0.874 70 P CB -0.199 31.515 31.700 0.024 0.000 0.790 71 A N -0.979 121.845 122.820 0.006 0.000 1.933 71 A HA -0.158 4.167 4.320 0.007 0.000 0.218 71 A C 2.383 179.972 177.584 0.008 0.000 1.175 71 A CA 2.025 54.065 52.037 0.004 0.000 0.628 71 A CB -1.519 17.485 19.000 0.006 0.000 0.814 71 A HN 0.109 nan 8.150 nan 0.000 0.444 72 S N -0.922 114.785 115.700 0.011 0.000 2.356 72 S HA -0.198 4.276 4.470 0.007 0.000 0.223 72 S C 1.940 176.546 174.600 0.011 0.000 1.032 72 S CA 1.545 59.755 58.200 0.015 0.000 1.005 72 S CB -0.600 62.610 63.200 0.016 0.000 0.867 72 S HN 0.737 nan 8.310 nan 0.000 0.449 73 C N 1.089 120.387 119.300 -0.002 0.000 2.457 73 C HA 0.033 4.498 4.460 0.007 0.000 0.278 73 C C 2.595 177.588 174.990 0.005 0.000 1.309 73 C CA 0.220 59.230 59.018 -0.014 0.000 1.735 73 C CB -1.150 26.573 27.740 -0.028 0.000 1.992 73 C HN 0.656 nan 8.230 nan 0.000 0.493 74 E N 0.844 121.046 120.200 0.003 0.000 2.085 74 E HA -0.203 4.151 4.350 0.007 0.000 0.194 74 E C 2.002 178.620 176.600 0.030 0.000 0.994 74 E CA 1.126 57.531 56.400 0.008 0.000 0.801 74 E CB 0.043 29.738 29.700 -0.009 0.000 0.743 74 E HN 0.542 nan 8.360 nan 0.000 0.453 75 E N 0.128 120.346 120.200 0.030 0.000 2.216 75 E HA -0.099 4.256 4.350 0.007 0.000 0.192 75 E C 2.145 178.784 176.600 0.065 0.000 0.988 75 E CA 0.427 56.852 56.400 0.042 0.000 0.834 75 E CB -0.027 29.692 29.700 0.031 0.000 0.772 75 E HN 0.436 nan 8.360 nan 0.000 0.479 76 I N 1.050 121.659 120.570 0.066 0.000 2.179 76 I HA -0.256 3.918 4.170 0.007 0.000 0.242 76 I C 2.146 178.332 176.117 0.116 0.000 1.088 76 I CA 0.801 62.152 61.300 0.086 0.000 1.357 76 I CB -0.204 37.823 38.000 0.045 0.000 1.051 76 I HN 0.066 nan 8.210 nan 0.000 0.409 77 I N 0.512 121.160 120.570 0.130 0.000 2.286 77 I HA -0.268 3.906 4.170 0.007 0.000 0.248 77 I C 2.259 178.554 176.117 0.297 0.000 1.115 77 I CA 1.486 62.917 61.300 0.218 0.000 1.392 77 I CB -1.526 36.614 38.000 0.233 0.000 1.065 77 I HN 0.378 nan 8.210 nan 0.000 0.418 78 N N 0.755 119.576 118.700 0.202 0.000 2.244 78 N HA -0.116 4.629 4.740 0.007 0.000 0.183 78 N C 1.895 177.502 175.510 0.162 0.000 1.016 78 N CA 1.243 54.407 53.050 0.190 0.000 0.866 78 N CB 0.181 38.715 38.487 0.079 0.000 0.980 78 N HN 0.248 nan 8.380 nan 0.000 0.430 79 S N 0.087 115.853 115.700 0.109 0.000 2.400 79 S HA -0.134 4.341 4.470 0.007 0.000 0.232 79 S C 2.185 176.792 174.600 0.011 0.000 1.025 79 S CA 0.587 58.818 58.200 0.051 0.000 0.993 79 S CB -0.343 62.893 63.200 0.061 0.000 0.808 79 S HN 0.486 nan 8.310 nan 0.000 0.478 80 C N 0.583 119.934 119.300 0.085 0.000 2.466 80 C HA 0.046 4.511 4.460 0.007 0.000 0.278 80 C C 2.215 177.196 174.990 -0.015 0.000 1.288 80 C CA 0.308 59.374 59.018 0.080 0.000 1.722 80 C CB -1.534 26.256 27.740 0.083 0.000 2.017 80 C HN 0.589 nan 8.230 nan 0.000 0.488 81 F N 0.982 120.961 119.950 0.048 0.000 2.146 81 F HA -0.004 4.528 4.527 0.008 0.000 0.298 81 F C 2.702 178.487 175.800 -0.026 0.000 1.096 81 F CA 1.470 59.484 58.000 0.023 0.000 1.275 81 F CB -0.414 38.587 39.000 0.002 0.000 1.008 81 F HN 0.108 nan 8.300 nan 0.000 0.480 82 R N -0.220 120.350 120.500 0.117 0.000 2.148 82 R HA -0.063 4.281 4.340 0.007 0.000 0.227 82 R C 2.188 178.430 176.300 -0.097 0.000 1.103 82 R CA 1.116 57.225 56.100 0.015 0.000 0.983 82 R CB -0.508 29.794 30.300 0.003 0.000 0.874 82 R HN 0.286 nan 8.270 nan 0.000 0.451 83 A N -0.378 122.280 122.820 -0.270 0.000 1.956 83 A HA 0.084 4.409 4.320 0.007 0.000 0.212 83 A C 1.376 178.623 177.584 -0.561 0.000 1.188 83 A CA 0.540 52.238 52.037 -0.566 0.000 0.675 83 A CB 0.114 18.495 19.000 -1.031 0.000 0.845 83 A HN 0.246 nan 8.150 nan 0.000 0.455 84 F N -1.871 118.084 119.950 0.008 0.000 2.767 84 F HA 0.377 4.906 4.527 0.004 0.000 0.323 84 F C 1.772 177.558 175.800 -0.024 0.000 1.091 84 F CA 0.350 58.339 58.000 -0.018 0.000 1.192 84 F CB 0.756 39.729 39.000 -0.045 0.000 1.056 84 F HN 0.334 nan 8.300 nan 0.000 0.571 85 G N 2.023 110.902 108.800 0.131 0.000 2.189 85 G HA2 -0.309 3.655 3.960 0.007 0.000 0.267 85 G HA3 -0.309 3.655 3.960 0.007 0.000 0.267 85 G C 0.222 175.210 174.900 0.147 0.000 0.975 85 G CA 0.500 45.694 45.100 0.157 0.000 0.644 85 G HN 0.532 nan 8.290 nan 0.000 0.537 86 R N -2.216 118.224 120.500 -0.099 0.000 2.716 86 R HA 0.694 5.038 4.340 0.007 0.000 0.271 86 R C -1.478 174.385 176.300 -0.727 0.000 1.028 86 R CA -0.476 55.426 56.100 -0.330 0.000 0.883 86 R CB 1.076 31.323 30.300 -0.088 0.000 1.250 86 R HN 0.641 nan 8.270 nan 0.000 0.465 87 C N 1.906 120.736 119.300 -0.785 0.000 2.679 87 C HA 0.409 4.873 4.460 0.007 0.000 0.354 87 C C -0.078 174.853 174.990 -0.099 0.000 1.067 87 C CA -0.381 58.372 59.018 -0.442 0.000 1.317 87 C CB 0.761 28.146 27.740 -0.592 0.000 1.843 87 C HN 0.981 nan 8.230 nan 0.000 0.459 88 D N 2.327 122.795 120.400 0.113 0.000 2.380 88 D HA 0.141 4.785 4.640 0.007 0.000 0.212 88 D C 0.160 176.709 176.300 0.416 0.000 1.021 88 D CA 0.814 54.953 54.000 0.231 0.000 0.884 88 D CB 0.989 41.893 40.800 0.175 0.000 1.001 88 D HN 0.373 nan 8.370 nan 0.000 0.506 89 V N 1.675 121.785 119.914 0.327 0.000 2.760 89 V HA 0.337 4.462 4.120 0.007 0.000 0.309 89 V C -1.124 174.937 176.094 -0.056 0.000 1.077 89 V CA -0.918 61.426 62.300 0.073 0.000 0.910 89 V CB 2.941 34.724 31.823 -0.068 0.000 1.008 89 V HN -0.025 nan 8.190 nan 0.000 0.424 90 L N 5.765 126.771 121.223 -0.362 0.000 2.349 90 L HA 0.761 5.105 4.340 0.007 0.000 0.278 90 L C -0.902 175.819 176.870 -0.248 0.000 0.996 90 L CA -0.094 54.554 54.840 -0.319 0.000 0.825 90 L CB 1.904 43.645 42.059 -0.529 0.000 1.243 90 L HN 0.420 nan 8.230 nan 0.000 0.412 91 V N 5.209 125.031 119.914 -0.153 0.000 2.328 91 V HA 0.413 4.537 4.120 0.007 0.000 0.278 91 V C -0.110 175.927 176.094 -0.094 0.000 1.021 91 V CA -0.651 61.576 62.300 -0.122 0.000 0.838 91 V CB 1.049 32.814 31.823 -0.096 0.000 0.999 91 V HN 0.720 nan 8.190 nan 0.000 0.447 92 N N 4.207 122.848 118.700 -0.098 0.000 2.555 92 N HA 0.107 4.851 4.740 0.007 0.000 0.244 92 N C 0.688 176.170 175.510 -0.046 0.000 1.114 92 N CA 0.153 53.158 53.050 -0.076 0.000 0.963 92 N CB 0.825 39.265 38.487 -0.078 0.000 1.276 92 N HN 0.761 nan 8.380 nan 0.000 0.510 93 N N 1.292 119.977 118.700 -0.025 0.000 2.516 93 N HA 0.084 4.828 4.740 0.007 0.000 0.197 93 N C 0.239 175.767 175.510 0.030 0.000 1.064 93 N CA -0.180 52.871 53.050 0.000 0.000 0.866 93 N CB 0.302 38.793 38.487 0.007 0.000 1.255 93 N HN 0.401 nan 8.380 nan 0.000 0.447 94 A N 0.175 123.022 122.820 0.046 0.000 2.520 94 A HA 0.425 4.749 4.320 0.007 0.000 0.235 94 A C 0.023 177.654 177.584 0.078 0.000 1.065 94 A CA 0.433 52.521 52.037 0.086 0.000 0.764 94 A CB -0.018 19.047 19.000 0.109 0.000 1.002 94 A HN 0.280 nan 8.150 nan 0.000 0.502 95 S N 0.242 116.010 115.700 0.113 0.000 2.582 95 S HA 0.549 5.024 4.470 0.007 0.000 0.287 95 S C -0.647 174.067 174.600 0.189 0.000 1.146 95 S CA 0.048 58.338 58.200 0.150 0.000 0.941 95 S CB 0.632 63.935 63.200 0.172 0.000 1.115 95 S HN 2.070 nan 8.310 nan 0.000 0.458 96 A N 3.575 126.513 122.820 0.197 0.000 2.327 96 A HA 0.842 5.166 4.320 0.007 0.000 0.283 96 A C -0.844 176.878 177.584 0.231 0.000 1.127 96 A CA -0.397 51.767 52.037 0.212 0.000 0.810 96 A CB 0.242 19.342 19.000 0.167 0.000 1.066 96 A HN 1.313 nan 8.150 nan 0.000 0.492 97 F N 3.660 123.609 119.950 -0.002 0.000 2.730 97 F HA 0.589 5.120 4.527 0.008 0.000 0.335 97 F C -1.464 174.376 175.800 0.068 0.000 1.212 97 F CA -0.499 57.407 58.000 -0.156 0.000 1.016 97 F CB 1.169 39.986 39.000 -0.305 0.000 1.290 97 F HN 0.745 nan 8.300 nan 0.000 0.495 98 Y N 3.975 124.043 120.300 -0.387 0.000 2.662 98 Y HA 0.661 5.215 4.550 0.007 0.000 0.334 98 Y C -3.267 172.002 175.900 -1.052 0.000 1.185 98 Y CA -2.986 54.816 58.100 -0.496 0.000 1.074 98 Y CB 0.494 38.821 38.460 -0.221 0.000 1.330 98 Y HN 0.271 nan 8.280 nan 0.000 0.458 99 P HA 0.192 nan 4.420 nan 0.000 0.271 99 P C -0.377 176.638 177.300 -0.474 0.000 1.216 99 P CA -0.008 62.341 63.100 -1.252 0.000 0.776 99 P CB 1.210 32.482 31.700 -0.714 0.000 0.881 100 T N -0.197 114.111 114.554 -0.410 0.000 3.226 100 T HA 0.437 4.792 4.350 0.007 0.000 0.378 100 T C -2.735 171.895 174.700 -0.116 0.000 1.380 100 T CA -2.389 59.614 62.100 -0.161 0.000 1.396 100 T CB 0.073 68.877 68.868 -0.106 0.000 1.044 100 T HN 0.107 nan 8.240 nan 0.000 0.586 101 P HA 0.277 nan 4.420 nan 0.000 0.271 101 P C 0.851 178.133 177.300 -0.029 0.000 1.218 101 P CA -0.606 62.463 63.100 -0.051 0.000 0.780 101 P CB 0.917 32.593 31.700 -0.040 0.000 0.901 102 L N 1.248 122.463 121.223 -0.014 0.000 2.240 102 L HA 0.010 4.354 4.340 0.007 0.000 0.211 102 L C 0.942 177.808 176.870 -0.007 0.000 1.106 102 L CA 0.873 55.708 54.840 -0.008 0.000 0.793 102 L CB -0.104 41.954 42.059 -0.001 0.000 0.927 102 L HN 0.186 nan 8.230 nan 0.000 0.446 114 K N 2.049 122.413 120.400 -0.061 0.000 2.234 114 K HA 0.428 4.753 4.320 0.007 0.000 0.277 114 K C 0.857 177.442 176.600 -0.024 0.000 1.038 114 K CA -0.403 55.853 56.287 -0.051 0.000 0.888 114 K CB 1.575 34.018 32.500 -0.096 0.000 1.091 114 K HN 0.514 nan 8.250 nan 0.000 0.467 115 T N -1.061 113.488 114.554 -0.008 0.000 2.856 115 T HA -0.021 4.334 4.350 0.007 0.000 0.306 115 T C 1.399 176.107 174.700 0.013 0.000 1.062 115 T CA -0.699 61.401 62.100 0.001 0.000 1.083 115 T CB 1.213 70.082 68.868 0.003 0.000 0.984 115 T HN 0.282 nan 8.240 nan 0.000 0.542 116 V N 1.780 121.701 119.914 0.012 0.000 2.407 116 V HA -0.161 3.964 4.120 0.007 0.000 0.248 116 V C 2.785 178.893 176.094 0.024 0.000 1.055 116 V CA 2.356 64.668 62.300 0.018 0.000 1.049 116 V CB -0.987 30.840 31.823 0.008 0.000 0.662 116 V HN 1.025 nan 8.190 nan 0.000 0.455 117 E N -0.691 119.519 120.200 0.017 0.000 2.153 117 E HA -0.216 4.138 4.350 0.007 0.000 0.194 117 E C 1.980 178.597 176.600 0.028 0.000 0.988 117 E CA 1.982 58.392 56.400 0.017 0.000 0.811 117 E CB -1.046 28.660 29.700 0.011 0.000 0.746 117 E HN 0.611 nan 8.360 nan 0.000 0.466 118 T N 1.669 116.244 114.554 0.035 0.000 2.770 118 T HA -0.123 4.231 4.350 0.007 0.000 0.263 118 T C 1.998 176.752 174.700 0.089 0.000 1.039 118 T CA 1.505 63.635 62.100 0.050 0.000 1.142 118 T CB -0.172 68.720 68.868 0.040 0.000 0.868 118 T HN 0.259 nan 8.240 nan 0.000 0.435 119 Q N 0.446 120.311 119.800 0.109 0.000 2.096 119 Q HA -0.089 4.256 4.340 0.007 0.000 0.204 119 Q C 2.562 178.616 176.000 0.089 0.000 0.982 119 Q CA 1.174 57.087 55.803 0.184 0.000 0.850 119 Q CB -0.526 28.325 28.738 0.187 0.000 0.901 119 Q HN 0.343 nan 8.270 nan 0.000 0.422 120 V N 1.089 121.032 119.914 0.048 0.000 2.261 120 V HA -0.307 3.817 4.120 0.007 0.000 0.246 120 V C 2.337 178.444 176.094 0.022 0.000 1.047 120 V CA 1.906 64.218 62.300 0.020 0.000 1.015 120 V CB -1.079 30.750 31.823 0.010 0.000 0.642 120 V HN 0.421 nan 8.190 nan 0.000 0.446 121 A N -0.397 122.443 122.820 0.033 0.000 1.883 121 A HA -0.282 4.042 4.320 0.007 0.000 0.217 121 A C 2.181 179.788 177.584 0.037 0.000 1.186 121 A CA 2.194 54.249 52.037 0.030 0.000 0.624 121 A CB -0.533 18.486 19.000 0.031 0.000 0.822 121 A HN 0.647 nan 8.150 nan 0.000 0.444 122 E N -0.529 119.712 120.200 0.068 0.000 2.047 122 E HA -0.108 4.246 4.350 0.007 0.000 0.191 122 E C 2.043 178.676 176.600 0.055 0.000 0.987 122 E CA 1.207 57.659 56.400 0.087 0.000 0.799 122 E CB -0.242 29.574 29.700 0.193 0.000 0.752 122 E HN 0.602 nan 8.360 nan 0.000 0.449 123 L N 0.706 121.939 121.223 0.016 0.000 2.044 123 L HA -0.135 4.209 4.340 0.007 0.000 0.205 123 L C 2.331 179.204 176.870 0.005 0.000 1.075 123 L CA 0.569 55.397 54.840 -0.020 0.000 0.747 123 L CB -0.197 41.799 42.059 -0.105 0.000 0.903 123 L HN 0.177 nan 8.230 nan 0.000 0.435 124 I N -0.235 120.333 120.570 -0.003 0.000 2.353 124 I HA -0.094 4.081 4.170 0.007 0.000 0.248 124 I C 2.613 178.730 176.117 -0.001 0.000 1.119 124 I CA 1.384 62.678 61.300 -0.010 0.000 1.417 124 I CB -1.983 36.007 38.000 -0.017 0.000 1.078 124 I HN 0.238 nan 8.210 nan 0.000 0.421 125 G N 1.731 110.536 108.800 0.008 0.000 2.480 125 G HA2 -0.310 3.655 3.960 0.007 0.000 0.216 125 G HA3 -0.310 3.655 3.960 0.007 0.000 0.216 125 G C 1.765 176.672 174.900 0.012 0.000 1.200 125 G CA 2.152 47.259 45.100 0.012 0.000 0.782 125 G HN 0.465 nan 8.290 nan 0.000 0.554 126 T N -0.810 113.754 114.554 0.016 0.000 2.777 126 T HA -0.096 4.258 4.350 0.007 0.000 0.266 126 T C 2.072 176.784 174.700 0.020 0.000 1.040 126 T CA 1.475 63.587 62.100 0.020 0.000 1.141 126 T CB -0.295 68.602 68.868 0.048 0.000 0.868 126 T HN 0.207 nan 8.240 nan 0.000 0.444 127 N N 1.313 120.026 118.700 0.022 0.000 2.416 127 N HA 0.270 5.014 4.740 0.007 0.000 0.177 127 N C 1.649 177.149 175.510 -0.017 0.000 1.036 127 N CA 1.108 54.158 53.050 0.000 0.000 0.901 127 N CB 0.173 38.643 38.487 -0.029 0.000 0.976 127 N HN 0.673 nan 8.380 nan 0.000 0.444 128 A N -0.086 122.732 122.820 -0.005 0.000 1.773 128 A HA 0.216 4.541 4.320 0.007 0.000 0.210 128 A C 1.698 179.309 177.584 0.045 0.000 1.775 128 A CA -0.135 51.904 52.037 0.003 0.000 1.157 128 A CB 0.111 19.098 19.000 -0.022 0.000 1.119 128 A HN -0.040 nan 8.150 nan 0.000 0.501 129 I N 1.149 121.744 120.570 0.041 0.000 2.233 129 I HA -0.107 4.068 4.170 0.007 0.000 0.243 129 I C 2.895 179.097 176.117 0.142 0.000 1.093 129 I CA 1.729 63.084 61.300 0.092 0.000 1.380 129 I CB -1.724 36.305 38.000 0.049 0.000 1.067 129 I HN 0.335 nan 8.210 nan 0.000 0.413 130 A N 1.901 124.759 122.820 0.062 0.000 1.883 130 A HA -0.123 4.201 4.320 0.007 0.000 0.217 130 A C 0.250 177.841 177.584 0.012 0.000 1.186 130 A CA 1.779 53.830 52.037 0.022 0.000 0.624 130 A CB -2.078 16.907 19.000 -0.025 0.000 0.822 130 A HN 0.279 nan 8.150 nan 0.000 0.444 131 P HA -0.192 nan 4.420 nan 0.000 0.216 131 P C 1.493 178.813 177.300 0.034 0.000 1.153 131 P CA 1.293 64.393 63.100 0.000 0.000 0.858 131 P CB -0.187 31.515 31.700 0.003 0.000 0.789 132 F N 0.354 120.279 119.950 -0.041 0.000 2.095 132 F HA -0.184 4.348 4.527 0.008 0.000 0.298 132 F C 1.892 177.679 175.800 -0.020 0.000 1.104 132 F CA 1.604 59.586 58.000 -0.030 0.000 1.232 132 F CB -1.034 37.951 39.000 -0.025 0.000 0.987 132 F HN -0.256 nan 8.300 nan 0.000 0.475 133 L N -0.188 120.935 121.223 -0.167 0.000 2.093 133 L HA -0.181 4.164 4.340 0.007 0.000 0.208 133 L C 2.463 179.217 176.870 -0.193 0.000 1.085 133 L CA 0.896 55.580 54.840 -0.261 0.000 0.755 133 L CB -0.745 41.294 42.059 -0.033 0.000 0.904 133 L HN 0.230 nan 8.230 nan 0.000 0.435 134 L N -0.864 120.292 121.223 -0.111 0.000 2.093 134 L HA -0.165 4.180 4.340 0.007 0.000 0.208 134 L C 2.617 179.460 176.870 -0.045 0.000 1.085 134 L CA 1.260 56.063 54.840 -0.062 0.000 0.755 134 L CB -0.748 41.273 42.059 -0.063 0.000 0.904 134 L HN 0.233 nan 8.230 nan 0.000 0.435 135 T N -0.368 114.116 114.554 -0.116 0.000 2.708 135 T HA -0.277 4.077 4.350 0.007 0.000 0.266 135 T C 1.833 176.476 174.700 -0.095 0.000 1.037 135 T CA 1.679 63.719 62.100 -0.100 0.000 1.146 135 T CB -0.188 68.606 68.868 -0.125 0.000 0.865 135 T HN 0.272 nan 8.240 nan 0.000 0.435 136 M N 1.048 120.483 119.600 -0.276 0.000 2.082 136 M HA -0.173 4.311 4.480 0.007 0.000 0.258 136 M C 2.389 178.611 176.300 -0.131 0.000 1.071 136 M CA 1.773 56.907 55.300 -0.278 0.000 1.103 136 M CB -0.252 32.075 32.600 -0.454 0.000 1.307 136 M HN 0.120 nan 8.290 nan 0.000 0.409 137 S N 0.216 115.865 115.700 -0.086 0.000 2.359 137 S HA -0.177 4.297 4.470 0.007 0.000 0.224 137 S C 1.549 176.175 174.600 0.044 0.000 1.035 137 S CA 1.674 59.859 58.200 -0.025 0.000 1.018 137 S CB -0.723 62.479 63.200 0.004 0.000 0.876 137 S HN 0.614 nan 8.310 nan 0.000 0.448 138 F N 2.444 122.374 119.950 -0.033 0.000 2.091 138 F HA -0.214 4.317 4.527 0.007 0.000 0.299 138 F C 2.328 178.130 175.800 0.003 0.000 1.103 138 F CA 1.353 59.370 58.000 0.029 0.000 1.228 138 F CB -0.659 38.341 39.000 -0.000 0.000 0.984 138 F HN 0.183 nan 8.300 nan 0.000 0.477 139 A N -0.412 122.466 122.820 0.097 0.000 1.873 139 A HA -0.230 4.094 4.320 0.007 0.000 0.215 139 A C 2.068 179.545 177.584 -0.180 0.000 1.186 139 A CA 1.612 53.608 52.037 -0.069 0.000 0.616 139 A CB -1.067 17.872 19.000 -0.101 0.000 0.823 139 A HN 0.511 nan 8.150 nan 0.000 0.442 140 Q N -0.774 118.933 119.800 -0.156 0.000 2.234 140 Q HA -0.133 4.212 4.340 0.007 0.000 0.206 140 Q C 1.888 177.786 176.000 -0.170 0.000 0.980 140 Q CA 1.584 57.293 55.803 -0.157 0.000 0.869 140 Q CB -0.132 28.527 28.738 -0.131 0.000 0.912 140 Q HN 0.422 nan 8.270 nan 0.000 0.436 141 R N -0.278 120.102 120.500 -0.200 0.000 2.297 141 R HA 0.124 4.468 4.340 0.007 0.000 0.197 141 R C 0.178 176.334 176.300 -0.240 0.000 0.943 141 R CA 0.230 56.145 56.100 -0.309 0.000 1.038 141 R CB 0.202 30.227 30.300 -0.459 0.000 0.957 141 R HN 0.258 nan 8.270 nan 0.000 0.484 153 N N 0.557 119.285 118.700 0.046 0.000 2.732 153 N HA 0.392 5.137 4.740 0.007 0.000 0.235 153 N C -1.720 173.851 175.510 0.101 0.000 1.466 153 N CA -0.255 52.831 53.050 0.061 0.000 0.751 153 N CB 0.142 38.661 38.487 0.053 0.000 1.317 153 N HN 0.683 nan 8.380 nan 0.000 0.525 154 L N 1.483 122.777 121.223 0.119 0.000 2.290 154 L HA 0.538 4.882 4.340 0.007 0.000 0.284 154 L C 0.476 177.443 176.870 0.162 0.000 1.078 154 L CA -0.273 54.688 54.840 0.202 0.000 0.815 154 L CB 0.937 43.132 42.059 0.227 0.000 1.162 154 L HN 0.515 nan 8.230 nan 0.000 0.435 155 S N 3.783 119.561 115.700 0.129 0.000 2.596 155 S HA 0.758 5.233 4.470 0.007 0.000 0.270 155 S C -1.003 173.494 174.600 -0.171 0.000 1.155 155 S CA -0.887 57.309 58.200 -0.007 0.000 0.827 155 S CB 1.799 64.978 63.200 -0.035 0.000 1.130 155 S HN 0.397 nan 8.310 nan 0.000 0.467 156 I N 1.347 121.787 120.570 -0.217 0.000 2.569 156 I HA 0.622 4.797 4.170 0.007 0.000 0.296 156 I C -1.145 174.861 176.117 -0.184 0.000 1.028 156 I CA -1.192 59.926 61.300 -0.302 0.000 1.082 156 I CB 2.269 40.060 38.000 -0.348 0.000 1.264 156 I HN 0.495 nan 8.210 nan 0.000 0.429 157 V N 4.725 124.536 119.914 -0.172 0.000 2.444 157 V HA 0.391 4.516 4.120 0.007 0.000 0.294 157 V C -0.565 175.466 176.094 -0.105 0.000 1.022 157 V CA -0.760 61.469 62.300 -0.118 0.000 0.850 157 V CB 1.676 33.437 31.823 -0.104 0.000 0.992 157 V HN 0.621 nan 8.190 nan 0.000 0.426 158 N N 4.582 123.233 118.700 -0.083 0.000 2.425 158 N HA 0.400 5.145 4.740 0.007 0.000 0.268 158 N C -0.762 174.714 175.510 -0.056 0.000 0.991 158 N CA -0.580 52.429 53.050 -0.069 0.000 0.931 158 N CB 2.037 40.486 38.487 -0.062 0.000 1.130 158 N HN 0.414 nan 8.380 nan 0.000 0.493 159 L N 2.745 123.938 121.223 -0.049 0.000 2.407 159 L HA 0.201 4.545 4.340 0.007 0.000 0.282 159 L C 0.664 177.508 176.870 -0.044 0.000 1.110 159 L CA 0.063 54.879 54.840 -0.041 0.000 0.863 159 L CB -0.531 41.509 42.059 -0.031 0.000 1.207 159 L HN 0.568 nan 8.230 nan 0.000 0.454 160 C N 2.542 121.810 119.300 -0.052 0.000 2.050 160 C HA 0.533 4.997 4.460 0.007 0.000 0.222 160 C C 0.411 175.363 174.990 -0.065 0.000 2.975 160 C CA -0.517 58.459 59.018 -0.071 0.000 1.922 160 C CB 1.554 29.245 27.740 -0.081 0.000 2.650 160 C HN 0.753 nan 8.230 nan 0.000 0.318 161 D N -1.204 119.149 120.400 -0.079 0.000 2.764 161 D HA 0.393 5.037 4.640 0.007 0.000 0.227 161 D C 0.205 176.469 176.300 -0.058 0.000 1.347 161 D CA -0.100 53.867 54.000 -0.055 0.000 0.953 161 D CB 1.603 42.390 40.800 -0.023 0.000 1.476 161 D HN 0.533 nan 8.370 nan 0.000 0.585 162 A N 3.852 126.645 122.820 -0.046 0.000 2.076 162 A HA -0.115 4.210 4.320 0.007 0.000 0.220 162 A C 1.474 179.049 177.584 -0.015 0.000 1.160 162 A CA 1.015 53.032 52.037 -0.033 0.000 0.653 162 A CB -0.168 18.817 19.000 -0.025 0.000 0.801 162 A HN 0.547 nan 8.150 nan 0.000 0.455 163 M N 0.538 120.135 119.600 -0.004 0.000 2.637 163 M HA 0.092 4.576 4.480 0.007 0.000 0.286 163 M C 1.479 177.809 176.300 0.051 0.000 1.246 163 M CA 0.098 55.418 55.300 0.034 0.000 0.978 163 M CB -0.421 32.205 32.600 0.044 0.000 1.417 163 M HN 0.363 nan 8.290 nan 0.000 0.487 164 V N -2.200 117.716 119.914 0.003 0.000 2.759 164 V HA -0.104 4.020 4.120 0.007 0.000 0.256 164 V C 1.146 177.326 176.094 0.144 0.000 1.080 164 V CA 1.545 63.845 62.300 0.000 0.000 1.101 164 V CB -0.482 31.180 31.823 -0.268 0.000 0.698 164 V HN 0.287 nan 8.190 nan 0.000 0.477 165 D N -0.090 120.370 120.400 0.100 0.000 2.379 165 D HA 0.137 4.781 4.640 0.007 0.000 0.208 165 D C 0.589 176.956 176.300 0.111 0.000 1.065 165 D CA 0.329 54.411 54.000 0.136 0.000 0.848 165 D CB 0.484 41.340 40.800 0.093 0.000 0.949 165 D HN 0.608 nan 8.370 nan 0.000 0.509 166 Q N 1.315 121.179 119.800 0.106 0.000 3.122 166 Q HA 0.242 4.586 4.340 0.007 0.000 0.282 166 Q C -2.475 173.603 176.000 0.129 0.000 0.947 166 Q CA -1.356 54.513 55.803 0.109 0.000 0.812 166 Q CB 2.199 30.997 28.738 0.101 0.000 1.333 166 Q HN 0.058 nan 8.270 nan 0.000 0.430 167 P HA 0.151 nan 4.420 nan 0.000 0.276 167 P C -0.265 177.133 177.300 0.164 0.000 1.252 167 P CA -0.506 62.688 63.100 0.158 0.000 0.802 167 P CB 0.964 32.771 31.700 0.178 0.000 1.035 168 C N 1.510 120.893 119.300 0.138 0.000 2.662 168 C HA 0.170 4.634 4.460 0.007 0.000 0.420 168 C C 1.237 176.375 174.990 0.247 0.000 1.314 168 C CA -0.189 58.909 59.018 0.134 0.000 1.963 168 C CB -1.199 26.429 27.740 -0.187 0.000 2.686 168 C HN 0.592 nan 8.230 nan 0.000 0.609 169 M N 3.942 123.689 119.600 0.245 0.000 2.248 169 M HA 0.334 4.819 4.480 0.007 0.000 0.343 169 M C 1.006 177.482 176.300 0.294 0.000 1.243 169 M CA 1.283 56.717 55.300 0.224 0.000 1.025 169 M CB -0.373 32.329 32.600 0.169 0.000 1.759 169 M HN 1.196 nan 8.290 nan 0.000 0.452 170 A N 4.020 126.949 122.820 0.182 0.000 2.847 170 A HA -0.227 4.098 4.320 0.007 0.000 0.263 170 A C 0.227 177.807 177.584 -0.007 0.000 1.391 170 A CA 1.350 53.433 52.037 0.077 0.000 0.866 170 A CB -2.670 16.342 19.000 0.020 0.000 1.057 170 A HN 0.802 nan 8.150 nan 0.000 0.673 171 F N 0.285 120.241 119.950 0.010 0.000 2.963 171 F HA 0.295 4.826 4.527 0.007 0.000 0.321 171 F C 1.657 177.488 175.800 0.052 0.000 1.234 171 F CA 0.695 58.693 58.000 -0.002 0.000 1.296 171 F CB 0.420 39.425 39.000 0.009 0.000 0.981 171 F HN 0.192 nan 8.300 nan 0.000 0.507 172 S N 0.207 115.975 115.700 0.113 0.000 2.353 172 S HA -0.188 4.286 4.470 0.007 0.000 0.222 172 S C 2.254 176.888 174.600 0.058 0.000 1.035 172 S CA 1.325 59.570 58.200 0.075 0.000 1.025 172 S CB -0.255 62.960 63.200 0.025 0.000 0.902 172 S HN 0.450 nan 8.310 nan 0.000 0.440 173 L N -0.163 121.072 121.223 0.020 0.000 2.012 173 L HA -0.171 4.174 4.340 0.007 0.000 0.210 173 L C 2.404 179.298 176.870 0.040 0.000 1.073 173 L CA 1.788 56.629 54.840 0.001 0.000 0.748 173 L CB -0.587 41.447 42.059 -0.042 0.000 0.891 173 L HN 0.374 nan 8.230 nan 0.000 0.431 174 Y N 0.827 121.109 120.300 -0.030 0.000 2.128 174 Y HA -0.322 4.232 4.550 0.007 0.000 0.284 174 Y C 2.506 178.473 175.900 0.112 0.000 1.154 174 Y CA 2.150 60.282 58.100 0.052 0.000 1.149 174 Y CB -0.470 38.094 38.460 0.173 0.000 0.976 174 Y HN 0.229 nan 8.280 nan 0.000 0.505 175 N N -0.304 118.442 118.700 0.077 0.000 2.188 175 N HA -0.197 4.547 4.740 0.007 0.000 0.184 175 N C 1.850 177.380 175.510 0.033 0.000 1.018 175 N CA 1.401 54.465 53.050 0.023 0.000 0.858 175 N CB -0.159 38.435 38.487 0.178 0.000 0.989 175 N HN 0.455 nan 8.380 nan 0.000 0.426 176 M N 0.250 119.852 119.600 0.003 0.000 2.108 176 M HA -0.096 4.388 4.480 0.007 0.000 0.261 176 M C 2.312 178.602 176.300 -0.018 0.000 1.066 176 M CA 1.837 57.127 55.300 -0.016 0.000 1.107 176 M CB -0.476 32.106 32.600 -0.030 0.000 1.356 176 M HN 0.229 nan 8.290 nan 0.000 0.406 177 G N 0.083 108.842 108.800 -0.069 0.000 2.418 177 G HA2 -0.178 3.786 3.960 0.007 0.000 0.217 177 G HA3 -0.178 3.786 3.960 0.007 0.000 0.217 177 G C 1.679 176.506 174.900 -0.121 0.000 1.158 177 G CA 0.708 45.756 45.100 -0.088 0.000 0.771 177 G HN 0.230 nan 8.290 nan 0.000 0.545 178 K N 0.125 120.392 120.400 -0.221 0.000 2.103 178 K HA 0.006 4.330 4.320 0.007 0.000 0.204 178 K C 2.050 178.569 176.600 -0.135 0.000 1.052 178 K CA 0.564 56.714 56.287 -0.229 0.000 0.945 178 K CB -0.571 31.697 32.500 -0.387 0.000 0.722 178 K HN 0.413 nan 8.250 nan 0.000 0.443 179 H N 0.459 119.454 119.070 -0.125 0.000 2.352 179 H HA -0.064 4.497 4.556 0.007 0.000 0.299 179 H C 1.864 177.153 175.328 -0.065 0.000 1.097 179 H CA 1.598 57.600 56.048 -0.076 0.000 1.311 179 H CB 0.223 29.949 29.762 -0.059 0.000 1.377 179 H HN 0.187 nan 8.280 nan 0.000 0.504 180 A N 0.862 123.711 122.820 0.048 0.000 1.972 180 A HA -0.131 4.193 4.320 0.007 0.000 0.219 180 A C 2.447 180.019 177.584 -0.019 0.000 1.169 180 A CA 1.039 53.076 52.037 -0.000 0.000 0.635 180 A CB -0.610 18.375 19.000 -0.024 0.000 0.810 180 A HN 0.286 nan 8.150 nan 0.000 0.446 181 L N -0.208 120.992 121.223 -0.038 0.000 2.141 181 L HA -0.076 4.269 4.340 0.007 0.000 0.209 181 L C 2.363 179.206 176.870 -0.046 0.000 1.094 181 L CA 1.535 56.350 54.840 -0.042 0.000 0.763 181 L CB -0.385 41.637 42.059 -0.062 0.000 0.908 181 L HN 0.162 nan 8.230 nan 0.000 0.437 182 V N -0.115 119.759 119.914 -0.067 0.000 2.261 182 V HA -0.231 3.893 4.120 0.007 0.000 0.246 182 V C 2.633 178.707 176.094 -0.032 0.000 1.047 182 V CA 1.835 64.095 62.300 -0.066 0.000 1.015 182 V CB -1.715 30.041 31.823 -0.110 0.000 0.642 182 V HN 0.598 nan 8.190 nan 0.000 0.446 183 G N 0.062 108.852 108.800 -0.016 0.000 2.513 183 G HA2 -0.323 3.641 3.960 0.007 0.000 0.219 183 G HA3 -0.323 3.641 3.960 0.007 0.000 0.219 183 G C 1.613 176.515 174.900 0.003 0.000 1.160 183 G CA 1.478 46.577 45.100 -0.003 0.000 0.767 183 G HN 0.460 nan 8.290 nan 0.000 0.571 184 L N 0.802 122.030 121.223 0.008 0.000 2.046 184 L HA -0.001 4.344 4.340 0.007 0.000 0.208 184 L C 2.932 179.816 176.870 0.023 0.000 1.077 184 L CA 2.707 57.570 54.840 0.039 0.000 0.747 184 L CB -0.939 41.158 42.059 0.063 0.000 0.896 184 L HN 0.209 nan 8.230 nan 0.000 0.432 185 T N -0.623 113.929 114.554 -0.003 0.000 2.720 185 T HA -0.233 4.121 4.350 0.007 0.000 0.268 185 T C 1.823 176.516 174.700 -0.011 0.000 1.037 185 T CA 1.976 64.066 62.100 -0.017 0.000 1.144 185 T CB -0.235 68.614 68.868 -0.032 0.000 0.864 185 T HN 0.507 nan 8.240 nan 0.000 0.444 186 Q N 0.422 120.218 119.800 -0.007 0.000 2.083 186 Q HA 0.008 4.352 4.340 0.007 0.000 0.198 186 Q C 2.799 178.804 176.000 0.008 0.000 0.969 186 Q CA 1.162 56.964 55.803 -0.003 0.000 0.838 186 Q CB -0.152 28.584 28.738 -0.004 0.000 0.900 186 Q HN 0.349 nan 8.270 nan 0.000 0.436 187 S N 0.676 116.387 115.700 0.018 0.000 2.356 187 S HA -0.146 4.328 4.470 0.007 0.000 0.223 187 S C 2.029 176.654 174.600 0.041 0.000 1.032 187 S CA 1.132 59.352 58.200 0.032 0.000 1.005 187 S CB -0.244 62.982 63.200 0.042 0.000 0.867 187 S HN 0.496 nan 8.310 nan 0.000 0.449 188 A N 1.169 124.014 122.820 0.042 0.000 2.015 188 A HA 0.217 4.542 4.320 0.007 0.000 0.219 188 A C 2.263 179.862 177.584 0.026 0.000 1.163 188 A CA 1.511 53.570 52.037 0.036 0.000 0.646 188 A CB -0.864 18.150 19.000 0.023 0.000 0.806 188 A HN 0.498 nan 8.150 nan 0.000 0.448 189 A N -0.157 122.670 122.820 0.012 0.000 1.883 189 A HA -0.087 4.237 4.320 0.007 0.000 0.217 189 A C 2.141 179.732 177.584 0.012 0.000 1.186 189 A CA 1.756 53.794 52.037 0.002 0.000 0.624 189 A CB -0.671 18.320 19.000 -0.014 0.000 0.822 189 A HN 0.664 nan 8.150 nan 0.000 0.444 190 L N -0.330 120.903 121.223 0.017 0.000 2.017 190 L HA -0.133 4.211 4.340 0.007 0.000 0.208 190 L C 2.341 179.240 176.870 0.049 0.000 1.073 190 L CA 2.654 57.507 54.840 0.022 0.000 0.745 190 L CB -0.405 41.666 42.059 0.021 0.000 0.894 190 L HN 0.596 nan 8.230 nan 0.000 0.432 191 E N -0.954 119.286 120.200 0.066 0.000 2.158 191 E HA -0.115 4.239 4.350 0.007 0.000 0.191 191 E C 1.971 178.674 176.600 0.172 0.000 0.982 191 E CA 0.751 57.212 56.400 0.102 0.000 0.823 191 E CB 0.005 29.753 29.700 0.080 0.000 0.766 191 E HN 0.564 nan 8.360 nan 0.000 0.468 192 L N -0.141 121.165 121.223 0.139 0.000 2.585 192 L HA 0.241 4.586 4.340 0.007 0.000 0.226 192 L C 2.299 179.303 176.870 0.223 0.000 1.113 192 L CA 0.243 55.206 54.840 0.205 0.000 0.876 192 L CB 0.011 42.127 42.059 0.095 0.000 1.072 192 L HN 0.126 nan 8.230 nan 0.000 0.468 193 A N 1.599 124.492 122.820 0.122 0.000 1.917 193 A HA -0.140 4.184 4.320 0.007 0.000 0.219 193 A C -0.041 177.569 177.584 0.044 0.000 1.182 193 A CA 1.705 53.776 52.037 0.056 0.000 0.633 193 A CB -1.677 17.325 19.000 0.004 0.000 0.819 193 A HN 0.291 nan 8.150 nan 0.000 0.448 194 P HA -0.096 nan 4.420 nan 0.000 0.225 194 P C 0.310 177.475 177.300 -0.225 0.000 1.148 194 P CA 0.889 63.910 63.100 -0.133 0.000 0.779 194 P CB -0.148 31.408 31.700 -0.240 0.000 0.780 195 Y N -1.652 118.654 120.300 0.010 0.000 2.466 195 Y HA 0.341 4.895 4.550 0.007 0.000 0.272 195 Y C 1.925 177.838 175.900 0.022 0.000 1.169 195 Y CA 0.476 58.586 58.100 0.016 0.000 1.285 195 Y CB -0.479 37.995 38.460 0.022 0.000 1.078 195 Y HN -0.017 nan 8.280 nan 0.000 0.523 196 G N 0.889 109.764 108.800 0.125 0.000 2.162 196 G HA2 -0.314 3.650 3.960 0.007 0.000 0.260 196 G HA3 -0.314 3.650 3.960 0.007 0.000 0.260 196 G C 0.057 175.021 174.900 0.106 0.000 0.976 196 G CA 0.095 45.247 45.100 0.086 0.000 0.655 196 G HN 0.329 nan 8.290 nan 0.000 0.533 197 I N 1.310 121.968 120.570 0.146 0.000 2.312 197 I HA 0.355 4.530 4.170 0.007 0.000 0.291 197 I C 0.995 177.160 176.117 0.079 0.000 1.031 197 I CA -0.545 60.845 61.300 0.150 0.000 1.293 197 I CB 0.772 38.900 38.000 0.212 0.000 1.403 197 I HN 0.022 nan 8.210 nan 0.000 0.484 198 R N 4.982 125.506 120.500 0.040 0.000 2.404 198 R HA 0.644 4.988 4.340 0.007 0.000 0.291 198 R C -1.051 175.228 176.300 -0.035 0.000 1.025 198 R CA -0.674 55.419 56.100 -0.011 0.000 0.991 198 R CB 1.780 32.059 30.300 -0.034 0.000 1.053 198 R HN 0.351 nan 8.270 nan 0.000 0.479 199 V N 3.784 123.673 119.914 -0.043 0.000 2.443 199 V HA 0.382 4.507 4.120 0.007 0.000 0.293 199 V C -0.428 175.633 176.094 -0.055 0.000 1.021 199 V CA -0.854 61.411 62.300 -0.059 0.000 0.848 199 V CB 1.470 33.266 31.823 -0.045 0.000 0.998 199 V HN 0.786 nan 8.190 nan 0.000 0.424 200 N N 2.183 120.844 118.700 -0.065 0.000 2.571 200 N HA 0.763 5.507 4.740 0.007 0.000 0.273 200 N C -0.360 175.120 175.510 -0.050 0.000 1.340 200 N CA -0.364 52.655 53.050 -0.051 0.000 0.789 200 N CB 2.802 41.258 38.487 -0.051 0.000 1.514 200 N HN 0.805 nan 8.380 nan 0.000 0.499 201 G N -0.571 108.208 108.800 -0.034 0.000 2.563 201 G HA2 0.589 4.553 3.960 0.007 0.000 0.302 201 G HA3 0.589 4.553 3.960 0.007 0.000 0.302 201 G C -1.404 173.484 174.900 -0.021 0.000 1.301 201 G CA -0.321 44.758 45.100 -0.036 0.000 0.965 201 G HN 0.248 nan 8.290 nan 0.000 0.480 202 V N 0.782 120.681 119.914 -0.026 0.000 2.444 202 V HA 0.679 4.804 4.120 0.007 0.000 0.294 202 V C 0.171 176.247 176.094 -0.031 0.000 1.022 202 V CA -0.740 61.550 62.300 -0.017 0.000 0.850 202 V CB 1.449 33.265 31.823 -0.012 0.000 0.992 202 V HN 1.125 nan 8.190 nan 0.000 0.426 203 A N 7.748 130.549 122.820 -0.031 0.000 2.316 203 A HA 0.833 5.157 4.320 0.007 0.000 0.324 203 A C -2.738 174.821 177.584 -0.042 0.000 1.375 203 A CA -1.652 50.360 52.037 -0.041 0.000 0.882 203 A CB 0.559 19.532 19.000 -0.045 0.000 1.152 203 A HN 0.583 nan 8.150 nan 0.000 0.512 204 P HA 0.307 nan 4.420 nan 0.000 0.274 204 P C 0.905 178.162 177.300 -0.072 0.000 1.231 204 P CA 0.133 63.196 63.100 -0.062 0.000 0.790 204 P CB 1.368 33.020 31.700 -0.079 0.000 0.951 205 G N 0.945 109.704 108.800 -0.068 0.000 2.756 205 G HA2 0.257 4.222 3.960 0.007 0.000 0.203 205 G HA3 0.257 4.222 3.960 0.007 0.000 0.203 205 G C -0.283 174.538 174.900 -0.132 0.000 2.015 205 G CA -0.003 45.054 45.100 -0.071 0.000 0.835 205 G HN 0.530 nan 8.290 nan 0.000 0.648 206 V N -0.407 119.447 119.914 -0.100 0.000 2.348 206 V HA 0.692 4.816 4.120 0.007 0.000 0.270 206 V C 0.056 176.088 176.094 -0.104 0.000 1.037 206 V CA -0.252 61.961 62.300 -0.145 0.000 0.872 206 V CB 0.545 32.325 31.823 -0.072 0.000 1.002 206 V HN 0.458 nan 8.190 nan 0.000 0.464 207 S N 4.866 120.484 115.700 -0.137 0.000 2.702 207 S HA 0.640 5.114 4.470 0.007 0.000 0.272 207 S C 0.169 174.709 174.600 -0.101 0.000 1.068 207 S CA -0.962 57.178 58.200 -0.099 0.000 0.964 207 S CB 0.818 63.960 63.200 -0.096 0.000 1.307 207 S HN 0.853 nan 8.310 nan 0.000 0.567 208 L N 2.508 123.682 121.223 -0.082 0.000 2.640 208 L HA -0.005 4.339 4.340 0.007 0.000 0.280 208 L C -0.013 176.802 176.870 -0.091 0.000 1.229 208 L CA -0.047 54.752 54.840 -0.068 0.000 0.919 208 L CB -0.366 41.662 42.059 -0.053 0.000 1.168 208 L HN 0.512 nan 8.230 nan 0.000 0.496 209 L N 5.554 126.737 121.223 -0.068 0.000 2.475 209 L HA 0.306 4.650 4.340 0.007 0.000 0.212 209 L C -1.430 175.414 176.870 -0.044 0.000 1.204 209 L CA -1.251 53.549 54.840 -0.066 0.000 0.843 209 L CB -0.723 41.318 42.059 -0.029 0.000 1.360 209 L HN 0.517 nan 8.230 nan 0.000 0.527 213 M N 0.546 120.173 119.600 0.045 0.000 2.690 213 M HA 0.634 5.118 4.480 0.007 0.000 0.302 213 M C 0.520 176.854 176.300 0.056 0.000 1.234 213 M CA -0.279 55.057 55.300 0.061 0.000 0.853 213 M CB 1.918 34.562 32.600 0.073 0.000 1.748 213 M HN 1.403 nan 8.290 nan 0.000 0.469 214 G N 1.604 110.442 108.800 0.063 0.000 2.305 214 G HA2 0.014 3.978 3.960 0.007 0.000 0.243 214 G HA3 0.014 3.978 3.960 0.007 0.000 0.243 214 G C 0.265 175.199 174.900 0.058 0.000 1.288 214 G CA -0.032 45.101 45.100 0.055 0.000 0.901 214 G HN 0.943 nan 8.290 nan 0.000 0.516 215 E N 1.153 121.379 120.200 0.044 0.000 2.204 215 E HA -0.131 4.224 4.350 0.007 0.000 0.194 215 E C 2.122 178.749 176.600 0.044 0.000 0.989 215 E CA 1.328 57.753 56.400 0.042 0.000 0.824 215 E CB 0.065 29.783 29.700 0.030 0.000 0.756 215 E HN 0.784 nan 8.360 nan 0.000 0.477 216 E N -0.014 120.210 120.200 0.040 0.000 2.106 216 E HA -0.193 4.161 4.350 0.007 0.000 0.192 216 E C 1.809 178.435 176.600 0.044 0.000 0.984 216 E CA 0.973 57.393 56.400 0.033 0.000 0.806 216 E CB 0.002 29.717 29.700 0.025 0.000 0.750 216 E HN 0.308 nan 8.360 nan 0.000 0.458 217 E N 0.116 120.358 120.200 0.070 0.000 2.216 217 E HA -0.136 4.218 4.350 0.007 0.000 0.192 217 E C 1.764 178.475 176.600 0.184 0.000 0.988 217 E CA 0.578 57.044 56.400 0.109 0.000 0.834 217 E CB 0.249 30.031 29.700 0.137 0.000 0.772 217 E HN 0.108 nan 8.360 nan 0.000 0.479 218 K N 0.531 121.020 120.400 0.150 0.000 2.025 218 K HA -0.118 4.207 4.320 0.007 0.000 0.207 218 K C 1.706 178.394 176.600 0.147 0.000 1.049 218 K CA 1.454 57.837 56.287 0.160 0.000 0.933 218 K CB 0.045 32.600 32.500 0.091 0.000 0.714 218 K HN 0.044 nan 8.250 nan 0.000 0.438 219 D N 0.695 121.147 120.400 0.086 0.000 2.264 219 D HA -0.129 4.515 4.640 0.007 0.000 0.208 219 D C 1.639 177.961 176.300 0.037 0.000 0.966 219 D CA 0.971 55.005 54.000 0.056 0.000 0.864 219 D CB 0.100 40.918 40.800 0.030 0.000 0.933 219 D HN 0.149 nan 8.370 nan 0.000 0.499 220 K N -0.597 119.815 120.400 0.020 0.000 2.057 220 K HA -0.124 4.200 4.320 0.007 0.000 0.206 220 K C 1.943 178.460 176.600 -0.138 0.000 1.050 220 K CA 0.862 57.097 56.287 -0.086 0.000 0.935 220 K CB -0.017 32.394 32.500 -0.150 0.000 0.715 220 K HN 0.121 nan 8.250 nan 0.000 0.439 221 W N 0.822 122.117 121.300 -0.008 0.000 2.418 221 W HA -0.003 4.661 4.660 0.008 0.000 0.292 221 W C 2.227 178.734 176.519 -0.020 0.000 1.213 221 W CA 0.624 57.960 57.345 -0.015 0.000 1.283 221 W CB 0.040 29.488 29.460 -0.020 0.000 1.119 221 W HN 0.018 nan 8.180 nan 0.000 0.542 222 R N 0.516 121.133 120.500 0.194 0.000 2.083 222 R HA -0.202 4.143 4.340 0.007 0.000 0.237 222 R C 2.107 178.442 176.300 0.058 0.000 1.137 222 R CA 2.070 58.233 56.100 0.105 0.000 0.951 222 R CB -0.509 29.834 30.300 0.071 0.000 0.851 222 R HN 0.122 nan 8.270 nan 0.000 0.434 223 R N 1.122 121.638 120.500 0.027 0.000 2.237 223 R HA -0.063 4.282 4.340 0.007 0.000 0.219 223 R C 1.268 177.558 176.300 -0.016 0.000 1.080 223 R CA 1.391 57.488 56.100 -0.004 0.000 0.995 223 R CB -0.263 30.023 30.300 -0.023 0.000 0.875 223 R HN 0.114 nan 8.270 nan 0.000 0.462 224 K N 0.412 120.808 120.400 -0.008 0.000 2.296 224 K HA 0.117 4.441 4.320 0.007 0.000 0.200 224 K C -0.215 176.392 176.600 0.012 0.000 1.048 224 K CA 0.444 56.720 56.287 -0.017 0.000 0.966 224 K CB 0.449 32.939 32.500 -0.017 0.000 0.754 224 K HN -0.032 nan 8.250 nan 0.000 0.466 225 V N 3.384 123.318 119.914 0.034 0.000 2.405 225 V HA 0.040 4.164 4.120 0.007 0.000 0.264 225 V C -1.726 174.372 176.094 0.007 0.000 1.048 225 V CA -1.208 61.110 62.300 0.029 0.000 0.966 225 V CB 0.930 32.776 31.823 0.039 0.000 1.015 225 V HN 0.029 nan 8.190 nan 0.000 0.477 226 P HA -0.113 nan 4.420 nan 0.000 0.215 226 P C 0.569 177.865 177.300 -0.007 0.000 1.153 226 P CA 0.668 63.762 63.100 -0.011 0.000 0.853 226 P CB 0.203 31.894 31.700 -0.014 0.000 0.788 227 L N -0.383 120.838 121.223 -0.004 0.000 2.375 227 L HA 0.453 4.797 4.340 0.007 0.000 0.276 227 L C 1.137 178.006 176.870 -0.003 0.000 1.162 227 L CA 0.502 55.339 54.840 -0.005 0.000 0.991 227 L CB -1.051 41.004 42.059 -0.007 0.000 1.315 227 L HN 0.300 nan 8.230 nan 0.000 0.431 228 G N 2.573 111.372 108.800 -0.003 0.000 2.213 228 G HA2 -0.266 3.699 3.960 0.007 0.000 0.236 228 G HA3 -0.266 3.699 3.960 0.007 0.000 0.236 228 G C 0.661 175.562 174.900 0.002 0.000 0.991 228 G CA -0.051 45.048 45.100 -0.001 0.000 0.629 228 G HN 0.519 nan 8.290 nan 0.000 0.517 229 R N -0.812 119.691 120.500 0.005 0.000 3.641 229 R HA -0.194 4.150 4.340 0.007 0.000 0.286 229 R C 0.798 177.109 176.300 0.018 0.000 1.153 229 R CA 2.041 58.147 56.100 0.010 0.000 0.775 229 R CB -2.275 28.027 30.300 0.004 0.000 1.215 229 R HN 1.255 nan 8.270 nan 0.000 0.474 230 R N -0.070 120.441 120.500 0.018 0.000 2.836 230 R HA 0.409 4.753 4.340 0.007 0.000 0.269 230 R C -0.095 176.216 176.300 0.018 0.000 1.010 230 R CA -0.970 55.141 56.100 0.019 0.000 0.930 230 R CB 1.537 31.842 30.300 0.009 0.000 1.218 230 R HN 0.040 nan 8.270 nan 0.000 0.473 231 E N 1.467 121.675 120.200 0.014 0.000 2.345 231 E HA 0.361 4.716 4.350 0.007 0.000 0.259 231 E C -0.636 175.957 176.600 -0.013 0.000 1.117 231 E CA -0.518 55.880 56.400 -0.002 0.000 0.913 231 E CB 1.071 30.763 29.700 -0.014 0.000 1.057 231 E HN 0.637 nan 8.360 nan 0.000 0.432 232 A N 2.006 124.811 122.820 -0.024 0.000 2.440 232 A HA 0.258 4.583 4.320 0.007 0.000 0.251 232 A C 0.548 178.116 177.584 -0.028 0.000 1.089 232 A CA 0.034 52.055 52.037 -0.026 0.000 0.779 232 A CB -0.088 18.893 19.000 -0.032 0.000 1.022 232 A HN 0.717 nan 8.150 nan 0.000 0.492 233 S N 1.846 117.533 115.700 -0.021 0.000 2.589 233 S HA 0.399 4.873 4.470 0.007 0.000 0.265 233 S C 1.298 175.884 174.600 -0.023 0.000 1.342 233 S CA -0.117 58.071 58.200 -0.020 0.000 1.005 233 S CB 1.022 64.213 63.200 -0.014 0.000 0.909 233 S HN 1.596 nan 8.310 nan 0.000 0.555 234 A N 0.542 123.348 122.820 -0.022 0.000 1.972 234 A HA -0.092 4.232 4.320 0.007 0.000 0.219 234 A C 2.136 179.710 177.584 -0.016 0.000 1.169 234 A CA 1.570 53.594 52.037 -0.022 0.000 0.635 234 A CB -1.038 17.950 19.000 -0.019 0.000 0.810 234 A HN 1.003 nan 8.150 nan 0.000 0.446 235 E N -0.273 119.920 120.200 -0.012 0.000 2.077 235 E HA -0.254 4.100 4.350 0.007 0.000 0.193 235 E C 2.140 178.736 176.600 -0.007 0.000 0.989 235 E CA 1.399 57.795 56.400 -0.007 0.000 0.800 235 E CB -0.148 29.550 29.700 -0.004 0.000 0.746 235 E HN 0.776 nan 8.360 nan 0.000 0.452 236 Q N -0.108 119.685 119.800 -0.012 0.000 2.124 236 Q HA -0.159 4.185 4.340 0.007 0.000 0.202 236 Q C 2.244 178.235 176.000 -0.014 0.000 0.977 236 Q CA 1.055 56.850 55.803 -0.014 0.000 0.850 236 Q CB 0.036 28.764 28.738 -0.017 0.000 0.901 236 Q HN 0.375 nan 8.270 nan 0.000 0.429 237 I N 0.556 121.116 120.570 -0.017 0.000 2.202 237 I HA -0.201 3.974 4.170 0.007 0.000 0.242 237 I C 2.356 178.467 176.117 -0.010 0.000 1.091 237 I CA 1.251 62.540 61.300 -0.018 0.000 1.368 237 I CB -1.552 36.431 38.000 -0.028 0.000 1.058 237 I HN 0.108 nan 8.210 nan 0.000 0.410 238 A N 0.636 123.450 122.820 -0.010 0.000 1.978 238 A HA -0.224 4.100 4.320 0.007 0.000 0.220 238 A C 1.979 179.567 177.584 0.006 0.000 1.170 238 A CA 1.834 53.867 52.037 -0.008 0.000 0.636 238 A CB -0.617 18.379 19.000 -0.008 0.000 0.810 238 A HN 0.357 nan 8.150 nan 0.000 0.448 239 D N 0.130 120.537 120.400 0.012 0.000 2.133 239 D HA -0.125 4.520 4.640 0.007 0.000 0.195 239 D C 2.187 178.524 176.300 0.062 0.000 0.997 239 D CA 1.639 55.656 54.000 0.028 0.000 0.840 239 D CB -0.332 40.473 40.800 0.009 0.000 0.947 239 D HN 0.456 nan 8.370 nan 0.000 0.452 240 A N 0.334 123.185 122.820 0.052 0.000 1.968 240 A HA -0.070 4.254 4.320 0.007 0.000 0.217 240 A C 2.525 180.180 177.584 0.118 0.000 1.169 240 A CA 0.814 52.910 52.037 0.099 0.000 0.638 240 A CB -0.468 18.564 19.000 0.052 0.000 0.812 240 A HN 0.137 nan 8.150 nan 0.000 0.446 241 V N 0.646 120.587 119.914 0.045 0.000 2.307 241 V HA -0.231 3.893 4.120 0.007 0.000 0.245 241 V C 2.428 178.517 176.094 -0.009 0.000 1.045 241 V CA 1.653 63.953 62.300 -0.000 0.000 1.024 241 V CB -0.641 31.160 31.823 -0.037 0.000 0.651 241 V HN 0.503 nan 8.190 nan 0.000 0.449 242 I N -0.245 120.333 120.570 0.012 0.000 2.208 242 I HA -0.266 3.908 4.170 0.007 0.000 0.245 242 I C 2.403 178.561 176.117 0.069 0.000 1.097 242 I CA 2.013 63.324 61.300 0.017 0.000 1.363 242 I CB -1.098 36.925 38.000 0.039 0.000 1.051 242 I HN 0.395 nan 8.210 nan 0.000 0.413 243 F N 1.852 121.793 119.950 -0.014 0.000 2.095 243 F HA -0.208 4.323 4.527 0.007 0.000 0.298 243 F C 2.365 178.164 175.800 -0.001 0.000 1.104 243 F CA 1.630 59.629 58.000 -0.002 0.000 1.232 243 F CB -0.580 38.418 39.000 -0.003 0.000 0.987 243 F HN -0.082 nan 8.300 nan 0.000 0.475 244 L N 0.120 121.227 121.223 -0.195 0.000 2.131 244 L HA -0.152 4.193 4.340 0.007 0.000 0.210 244 L C 2.369 179.100 176.870 -0.233 0.000 1.092 244 L CA 1.251 55.917 54.840 -0.290 0.000 0.759 244 L CB -0.647 41.353 42.059 -0.099 0.000 0.903 244 L HN 0.309 nan 8.230 nan 0.000 0.435 245 V N -4.018 115.804 119.914 -0.153 0.000 3.406 245 V HA 0.086 4.210 4.120 0.007 0.000 0.263 245 V C 1.390 177.453 176.094 -0.052 0.000 1.172 245 V CA 0.212 62.453 62.300 -0.099 0.000 1.140 245 V CB -0.455 31.296 31.823 -0.119 0.000 0.784 245 V HN 0.381 nan 8.190 nan 0.000 0.467 246 S N 0.832 116.474 115.700 -0.096 0.000 2.608 246 S HA 0.490 4.964 4.470 0.007 0.000 0.261 246 S C 1.480 176.036 174.600 -0.072 0.000 1.314 246 S CA 0.236 58.410 58.200 -0.043 0.000 0.992 246 S CB 0.958 64.149 63.200 -0.016 0.000 0.935 246 S HN 0.647 nan 8.310 nan 0.000 0.564 247 G N 0.347 109.135 108.800 -0.019 0.000 2.509 247 G HA2 -0.070 3.895 3.960 0.007 0.000 0.218 247 G HA3 -0.070 3.895 3.960 0.007 0.000 0.218 247 G C 1.085 175.972 174.900 -0.023 0.000 1.124 247 G CA 0.462 45.553 45.100 -0.014 0.000 0.776 247 G HN 0.728 nan 8.290 nan 0.000 0.547 248 S N 0.221 115.904 115.700 -0.029 0.000 2.660 248 S HA 0.332 4.806 4.470 0.007 0.000 0.228 248 S C 1.544 176.068 174.600 -0.127 0.000 0.966 248 S CA 0.549 58.758 58.200 0.016 0.000 0.940 248 S CB 0.188 63.500 63.200 0.186 0.000 0.773 248 S HN 0.572 nan 8.310 nan 0.000 0.535 249 A N 0.042 122.708 122.820 -0.257 0.000 2.605 249 A HA 0.311 4.635 4.320 0.007 0.000 0.292 249 A C 1.376 178.892 177.584 -0.115 0.000 1.055 249 A CA -0.337 51.506 52.037 -0.322 0.000 0.969 249 A CB 0.184 18.783 19.000 -0.668 0.000 1.236 249 A HN 0.117 nan 8.150 nan 0.000 0.534 250 Q N -1.203 118.579 119.800 -0.029 0.000 2.297 250 Q HA -0.152 4.192 4.340 0.007 0.000 0.208 250 Q C 0.798 176.851 176.000 0.089 0.000 0.981 250 Q CA 1.485 57.303 55.803 0.027 0.000 0.876 250 Q CB -0.309 28.459 28.738 0.049 0.000 0.921 250 Q HN 0.849 nan 8.270 nan 0.000 0.446 251 Y N -0.646 119.635 120.300 -0.032 0.000 2.467 251 Y HA 0.268 4.823 4.550 0.007 0.000 0.250 251 Y C 0.249 176.141 175.900 -0.014 0.000 1.155 251 Y CA -0.397 57.695 58.100 -0.013 0.000 1.249 251 Y CB 0.743 39.203 38.460 0.000 0.000 1.146 251 Y HN -0.118 nan 8.280 nan 0.000 0.524 252 I N 1.191 121.773 120.570 0.019 0.000 2.337 252 I HA 0.218 4.393 4.170 0.007 0.000 0.291 252 I C 0.142 176.215 176.117 -0.074 0.000 1.046 252 I CA 0.132 61.419 61.300 -0.020 0.000 1.324 252 I CB 0.922 38.913 38.000 -0.015 0.000 1.409 252 I HN -0.049 nan 8.210 nan 0.000 0.494 253 T N 3.634 118.135 114.554 -0.088 0.000 2.923 253 T HA 0.546 4.900 4.350 0.007 0.000 0.311 253 T C 0.385 175.052 174.700 -0.054 0.000 1.183 253 T CA 0.273 62.329 62.100 -0.074 0.000 1.020 253 T CB 1.510 70.329 68.868 -0.083 0.000 1.165 253 T HN 0.932 nan 8.240 nan 0.000 0.482 254 G N 2.297 111.074 108.800 -0.038 0.000 2.143 254 G HA2 -0.196 3.769 3.960 0.007 0.000 0.248 254 G HA3 -0.196 3.769 3.960 0.007 0.000 0.248 254 G C 0.025 174.915 174.900 -0.017 0.000 0.991 254 G CA 0.391 45.475 45.100 -0.026 0.000 0.689 254 G HN 0.985 nan 8.290 nan 0.000 0.522 255 S N -0.242 115.450 115.700 -0.013 0.000 2.451 255 S HA 0.721 5.196 4.470 0.007 0.000 0.301 255 S C 0.134 174.735 174.600 0.001 0.000 1.116 255 S CA -0.526 57.676 58.200 0.003 0.000 1.093 255 S CB 1.696 64.912 63.200 0.026 0.000 1.017 255 S HN 0.371 nan 8.310 nan 0.000 0.482 256 I N 3.492 124.061 120.570 -0.001 0.000 2.354 256 I HA 0.370 4.545 4.170 0.007 0.000 0.286 256 I C -0.637 175.482 176.117 0.004 0.000 1.007 256 I CA -0.395 60.900 61.300 -0.008 0.000 1.167 256 I CB 0.855 38.837 38.000 -0.029 0.000 1.320 256 I HN 0.460 nan 8.210 nan 0.000 0.458 257 I N 6.831 127.411 120.570 0.017 0.000 2.325 257 I HA 0.200 4.374 4.170 0.007 0.000 0.291 257 I C 0.363 176.482 176.117 0.003 0.000 1.019 257 I CA -0.477 60.838 61.300 0.025 0.000 1.302 257 I CB 0.623 38.660 38.000 0.061 0.000 1.401 257 I HN 0.439 nan 8.210 nan 0.000 0.485 258 K N 5.382 125.779 120.400 -0.004 0.000 2.276 258 K HA 0.381 4.705 4.320 0.007 0.000 0.283 258 K C -0.760 175.831 176.600 -0.015 0.000 1.044 258 K CA -0.328 55.952 56.287 -0.013 0.000 0.944 258 K CB 1.445 33.938 32.500 -0.012 0.000 1.012 258 K HN 0.343 nan 8.250 nan 0.000 0.472 259 V N 4.461 124.363 119.914 -0.020 0.000 2.313 259 V HA 0.050 4.174 4.120 0.007 0.000 0.262 259 V C -0.231 175.848 176.094 -0.025 0.000 1.011 259 V CA -0.454 61.833 62.300 -0.023 0.000 0.858 259 V CB 0.442 32.251 31.823 -0.022 0.000 1.104 259 V HN 0.875 nan 8.190 nan 0.000 0.456 260 D N 1.382 121.770 120.400 -0.019 0.000 2.525 260 D HA 0.149 4.794 4.640 0.007 0.000 0.231 260 D C 1.383 177.679 176.300 -0.005 0.000 1.216 260 D CA 0.435 54.426 54.000 -0.015 0.000 0.813 260 D CB 0.690 41.484 40.800 -0.011 0.000 1.108 260 D HN 0.596 nan 8.370 nan 0.000 0.524 261 G N 0.603 109.398 108.800 -0.008 0.000 2.233 261 G HA2 -0.111 3.853 3.960 0.007 0.000 0.270 261 G HA3 -0.111 3.853 3.960 0.007 0.000 0.270 261 G C 1.275 176.174 174.900 -0.001 0.000 1.011 261 G CA 0.852 45.949 45.100 -0.005 0.000 0.762 261 G HN 1.452 nan 8.290 nan 0.000 0.511 262 G N -1.709 107.090 108.800 -0.001 0.000 2.176 262 G HA2 -0.164 3.800 3.960 0.007 0.000 0.253 262 G HA3 -0.164 3.800 3.960 0.007 0.000 0.253 262 G C 1.204 176.109 174.900 0.008 0.000 0.979 262 G CA 1.094 46.194 45.100 0.001 0.000 0.641 262 G HN 1.623 nan 8.290 nan 0.000 0.530 263 L N 2.245 123.479 121.223 0.018 0.000 2.051 263 L HA -0.058 4.286 4.340 0.007 0.000 0.214 263 L C 2.887 179.782 176.870 0.041 0.000 1.076 263 L CA 3.479 58.343 54.840 0.039 0.000 0.758 263 L CB -0.563 41.535 42.059 0.065 0.000 0.890 263 L HN 0.857 nan 8.230 nan 0.000 0.433 264 S N -1.614 114.106 115.700 0.032 0.000 2.507 264 S HA -0.081 4.394 4.470 0.007 0.000 0.235 264 S C 1.716 176.335 174.600 0.032 0.000 0.988 264 S CA 1.033 59.255 58.200 0.035 0.000 0.944 264 S CB -0.734 62.479 63.200 0.023 0.000 0.762 264 S HN 0.552 nan 8.310 nan 0.000 0.526 265 L N 1.175 122.410 121.223 0.021 0.000 2.567 265 L HA 0.284 4.629 4.340 0.007 0.000 0.225 265 L C -0.060 176.816 176.870 0.010 0.000 1.119 265 L CA -0.184 54.668 54.840 0.019 0.000 0.871 265 L CB 0.032 42.098 42.059 0.012 0.000 1.036 265 L HN 0.167 nan 8.230 nan 0.000 0.459 266 V N 0.650 120.558 119.914 -0.010 0.000 2.432 266 V HA 0.067 4.191 4.120 0.007 0.000 0.271 266 V C 0.214 176.275 176.094 -0.055 0.000 1.046 266 V CA -0.835 61.416 62.300 -0.082 0.000 0.945 266 V CB 0.234 32.000 31.823 -0.096 0.000 0.992 266 V HN 0.359 nan 8.190 nan 0.000 0.471 267 H N 3.503 122.581 119.070 0.014 0.000 2.671 267 H HA 0.675 5.235 4.556 0.007 0.000 0.372 267 H C 0.466 175.798 175.328 0.006 0.000 1.227 267 H CA 0.045 56.100 56.048 0.012 0.000 1.426 267 H CB 0.322 30.090 29.762 0.009 0.000 1.480 267 H HN 0.772 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.967 122.820 0.245 0.000 2.254 268 A HA 0.000 4.324 4.320 0.007 0.000 0.244 268 A CA 0.000 52.129 52.037 0.153 0.000 0.836 268 A CB 0.000 19.061 19.000 0.102 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486