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 1tri_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WXXXGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 K N 1.671 122.079 120.400 0.012 0.000 2.276 3 K HA 0.510 4.826 4.320 -0.006 0.000 0.283 3 K C -2.337 174.293 176.600 0.049 0.000 1.044 3 K CA -1.522 54.777 56.287 0.021 0.000 0.944 3 K CB 0.034 32.542 32.500 0.013 0.000 1.012 3 K HN 0.412 nan 8.250 nan 0.000 0.472 4 P HA -0.111 nan 4.420 nan 0.000 0.271 4 P C -0.797 176.554 177.300 0.084 0.000 1.238 4 P CA -0.369 62.767 63.100 0.061 0.000 0.794 4 P CB 0.406 32.142 31.700 0.061 0.000 0.959 5 Q N 1.788 121.637 119.800 0.081 0.000 2.263 5 Q HA 0.073 4.409 4.340 -0.006 0.000 0.289 5 Q C -2.054 174.003 176.000 0.094 0.000 1.061 5 Q CA -1.259 54.596 55.803 0.086 0.000 0.927 5 Q CB -0.072 28.707 28.738 0.069 0.000 1.154 5 Q HN 0.244 nan 8.270 nan 0.000 0.378 6 P HA 0.179 nan 4.420 nan 0.000 0.274 6 P C -0.784 176.529 177.300 0.020 0.000 1.237 6 P CA 0.107 63.267 63.100 0.100 0.000 0.793 6 P CB 0.684 32.447 31.700 0.105 0.000 0.977 7 I N 0.371 120.946 120.570 0.009 0.000 2.498 7 I HA 0.527 4.693 4.170 -0.006 0.000 0.290 7 I C -0.367 175.722 176.117 -0.047 0.000 1.032 7 I CA -0.965 60.309 61.300 -0.044 0.000 1.073 7 I CB 2.120 40.127 38.000 0.012 0.000 1.251 7 I HN 0.271 nan 8.210 nan 0.000 0.426 8 A N 5.307 128.061 122.820 -0.110 0.000 2.360 8 A HA 0.836 5.153 4.320 -0.006 0.000 0.309 8 A C -0.322 177.291 177.584 0.049 0.000 1.311 8 A CA -0.470 51.561 52.037 -0.009 0.000 0.805 8 A CB 0.804 19.719 19.000 -0.142 0.000 1.144 8 A HN 0.748 nan 8.150 nan 0.000 0.486 9 A N 2.023 124.891 122.820 0.080 0.000 2.290 9 A HA 0.746 5.063 4.320 -0.006 0.000 0.310 9 A C 0.423 177.983 177.584 -0.039 0.000 1.202 9 A CA 0.079 52.093 52.037 -0.039 0.000 0.837 9 A CB 0.663 19.608 19.000 -0.091 0.000 1.139 9 A HN 1.929 nan 8.150 nan 0.000 0.509 10 A N 2.778 125.391 122.820 -0.345 0.000 2.252 10 A HA 0.527 4.843 4.320 -0.006 0.000 0.309 10 A C -0.014 177.329 177.584 -0.402 0.000 1.285 10 A CA -0.550 51.154 52.037 -0.554 0.000 0.900 10 A CB -0.147 18.236 19.000 -1.028 0.000 1.157 10 A HN 0.746 nan 8.150 nan 0.000 0.536 11 N N 3.388 122.006 118.700 -0.137 0.000 2.589 11 N HA 0.257 4.993 4.740 -0.006 0.000 0.232 11 N C -0.468 175.133 175.510 0.151 0.000 1.015 11 N CA -0.424 52.598 53.050 -0.047 0.000 0.931 11 N CB 0.054 38.535 38.487 -0.010 0.000 1.150 11 N HN 0.584 nan 8.380 nan 0.000 0.512 17 S N -0.443 115.171 115.700 -0.144 0.000 2.593 17 S HA 0.281 4.747 4.470 -0.006 0.000 0.269 17 S C 1.326 175.856 174.600 -0.115 0.000 1.334 17 S CA 0.641 58.788 58.200 -0.087 0.000 1.015 17 S CB 1.608 64.762 63.200 -0.077 0.000 0.912 17 S HN 0.570 nan 8.310 nan 0.000 0.541 18 Q N 1.422 121.201 119.800 -0.036 0.000 2.061 18 Q HA -0.150 4.186 4.340 -0.006 0.000 0.204 18 Q C 2.382 178.340 176.000 -0.071 0.000 0.984 18 Q CA 2.468 58.257 55.803 -0.023 0.000 0.846 18 Q CB -0.568 28.197 28.738 0.046 0.000 0.902 18 Q HN 0.918 nan 8.270 nan 0.000 0.421 19 Q N -0.383 119.380 119.800 -0.063 0.000 2.029 19 Q HA -0.242 4.094 4.340 -0.006 0.000 0.209 19 Q C 2.070 178.001 176.000 -0.114 0.000 0.999 19 Q CA 2.135 57.895 55.803 -0.072 0.000 0.857 19 Q CB -0.811 27.894 28.738 -0.055 0.000 0.926 19 Q HN 0.509 nan 8.270 nan 0.000 0.415 20 S N 1.588 117.200 115.700 -0.147 0.000 2.370 20 S HA -0.140 4.326 4.470 -0.006 0.000 0.226 20 S C 2.122 176.554 174.600 -0.279 0.000 1.033 20 S CA 1.262 59.343 58.200 -0.199 0.000 1.011 20 S CB -0.747 62.323 63.200 -0.216 0.000 0.852 20 S HN 0.311 nan 8.310 nan 0.000 0.457 21 L N 1.376 122.401 121.223 -0.330 0.000 2.083 21 L HA -0.065 4.272 4.340 -0.006 0.000 0.209 21 L C 2.889 179.626 176.870 -0.221 0.000 1.083 21 L CA 1.356 55.946 54.840 -0.417 0.000 0.752 21 L CB -0.860 40.967 42.059 -0.387 0.000 0.899 21 L HN 0.349 nan 8.230 nan 0.000 0.433 22 S N -0.277 115.336 115.700 -0.146 0.000 2.383 22 S HA -0.156 4.310 4.470 -0.006 0.000 0.227 22 S C 1.767 176.290 174.600 -0.128 0.000 1.026 22 S CA 1.148 59.290 58.200 -0.096 0.000 0.981 22 S CB -0.176 62.989 63.200 -0.059 0.000 0.818 22 S HN 0.492 nan 8.310 nan 0.000 0.472 23 E N 1.038 121.147 120.200 -0.151 0.000 2.204 23 E HA -0.044 4.302 4.350 -0.006 0.000 0.194 23 E C 1.886 178.352 176.600 -0.223 0.000 0.989 23 E CA 0.634 56.944 56.400 -0.150 0.000 0.824 23 E CB -0.297 29.325 29.700 -0.130 0.000 0.756 23 E HN 0.426 nan 8.360 nan 0.000 0.477 24 L N 0.818 121.851 121.223 -0.317 0.000 2.005 24 L HA -0.161 4.175 4.340 -0.006 0.000 0.207 24 L C 2.498 178.906 176.870 -0.769 0.000 1.072 24 L CA 0.995 55.496 54.840 -0.564 0.000 0.744 24 L CB -0.319 41.379 42.059 -0.601 0.000 0.895 24 L HN 0.131 nan 8.230 nan 0.000 0.433 25 I N -0.020 120.299 120.570 -0.419 0.000 2.264 25 I HA -0.321 3.845 4.170 -0.006 0.000 0.248 25 I C 2.026 178.031 176.117 -0.188 0.000 1.111 25 I CA 1.203 62.354 61.300 -0.249 0.000 1.382 25 I CB -0.476 37.488 38.000 -0.061 0.000 1.060 25 I HN 0.351 nan 8.210 nan 0.000 0.418 26 D N 0.724 121.026 120.400 -0.164 0.000 2.117 26 D HA -0.158 4.478 4.640 -0.006 0.000 0.198 26 D C 2.225 178.485 176.300 -0.068 0.000 0.982 26 D CA 0.922 54.867 54.000 -0.091 0.000 0.828 26 D CB -0.288 40.469 40.800 -0.072 0.000 0.967 26 D HN 0.269 nan 8.370 nan 0.000 0.464 27 L N 0.209 121.358 121.223 -0.123 0.000 1.989 27 L HA -0.207 4.129 4.340 -0.006 0.000 0.211 27 L C 2.315 179.246 176.870 0.103 0.000 1.071 27 L CA 1.458 56.276 54.840 -0.038 0.000 0.749 27 L CB -0.335 41.663 42.059 -0.102 0.000 0.890 27 L HN -0.078 nan 8.230 nan 0.000 0.431 28 F N 0.790 120.724 119.950 -0.027 0.000 2.091 28 F HA -0.245 4.278 4.527 -0.007 0.000 0.299 28 F C 2.529 178.258 175.800 -0.119 0.000 1.103 28 F CA 1.124 59.040 58.000 -0.141 0.000 1.228 28 F CB -1.667 37.046 39.000 -0.479 0.000 0.984 28 F HN 0.268 nan 8.300 nan 0.000 0.477 29 N N -0.038 118.714 118.700 0.087 0.000 2.348 29 N HA -0.141 4.595 4.740 -0.006 0.000 0.185 29 N C 1.844 177.426 175.510 0.121 0.000 1.019 29 N CA 1.409 54.512 53.050 0.089 0.000 0.880 29 N CB -0.497 37.998 38.487 0.013 0.000 0.965 29 N HN 0.358 nan 8.380 nan 0.000 0.437 30 S N -1.351 114.420 115.700 0.119 0.000 2.556 30 S HA 0.124 4.591 4.470 -0.006 0.000 0.216 30 S C 0.553 175.237 174.600 0.140 0.000 0.970 30 S CA -0.466 57.791 58.200 0.096 0.000 0.912 30 S CB 0.028 63.262 63.200 0.056 0.000 0.790 30 S HN -0.060 nan 8.310 nan 0.000 0.504 31 T N 2.343 117.033 114.554 0.228 0.000 2.889 31 T HA 0.408 4.754 4.350 -0.006 0.000 0.291 31 T C -0.266 174.598 174.700 0.273 0.000 0.995 31 T CA -0.161 62.076 62.100 0.228 0.000 1.092 31 T CB 1.480 70.486 68.868 0.230 0.000 0.954 31 T HN 0.182 nan 8.240 nan 0.000 0.506 32 S N 2.151 117.960 115.700 0.182 0.000 2.457 32 S HA 0.499 4.966 4.470 -0.006 0.000 0.289 32 S C -0.209 174.484 174.600 0.155 0.000 1.163 32 S CA -0.640 57.660 58.200 0.167 0.000 1.078 32 S CB -0.062 63.199 63.200 0.101 0.000 0.987 32 S HN 0.507 nan 8.310 nan 0.000 0.482 33 I N 4.760 125.433 120.570 0.172 0.000 2.428 33 I HA 0.272 4.438 4.170 -0.006 0.000 0.279 33 I C -0.084 176.074 176.117 0.069 0.000 1.040 33 I CA -0.432 60.914 61.300 0.076 0.000 1.171 33 I CB 1.044 39.035 38.000 -0.014 0.000 1.312 33 I HN 0.488 nan 8.210 nan 0.000 0.470 34 N N 6.022 124.800 118.700 0.130 0.000 2.410 34 N HA 0.059 4.796 4.740 -0.006 0.000 0.231 34 N C -0.348 175.272 175.510 0.184 0.000 1.172 34 N CA 0.157 53.286 53.050 0.131 0.000 0.849 34 N CB -0.260 38.291 38.487 0.106 0.000 1.116 34 N HN 0.600 nan 8.380 nan 0.000 0.485 35 H N -2.966 116.105 119.070 0.002 0.000 2.981 35 H HA 0.261 4.813 4.556 -0.006 0.000 0.327 35 H C -1.520 173.800 175.328 -0.013 0.000 1.342 35 H CA -0.792 55.251 56.048 -0.008 0.000 1.123 35 H CB 0.612 30.360 29.762 -0.023 0.000 1.851 35 H HN -0.191 nan 8.280 nan 0.000 0.531 36 D N 1.030 121.460 120.400 0.050 0.000 2.358 36 D HA 0.392 5.028 4.640 -0.006 0.000 0.258 36 D C -0.635 175.609 176.300 -0.093 0.000 1.223 36 D CA 0.253 54.237 54.000 -0.026 0.000 0.886 36 D CB 0.318 41.144 40.800 0.043 0.000 1.120 36 D HN 0.513 nan 8.370 nan 0.000 0.482 37 V N 3.282 123.068 119.914 -0.214 0.000 3.167 37 V HA 0.429 4.545 4.120 -0.006 0.000 0.293 37 V C -2.057 173.890 176.094 -0.246 0.000 1.379 37 V CA -0.742 61.411 62.300 -0.245 0.000 1.019 37 V CB 2.290 33.811 31.823 -0.504 0.000 1.115 37 V HN 0.562 nan 8.190 nan 0.000 0.442 38 Q N 4.075 123.742 119.800 -0.222 0.000 2.327 38 Q HA 0.636 4.973 4.340 -0.006 0.000 0.270 38 Q C -1.246 174.503 176.000 -0.419 0.000 1.022 38 Q CA -0.200 55.448 55.803 -0.259 0.000 0.773 38 Q CB 1.490 30.159 28.738 -0.115 0.000 1.251 38 Q HN 0.909 nan 8.270 nan 0.000 0.457 39 C N 3.037 121.951 119.300 -0.644 0.000 2.370 39 C HA 0.895 5.352 4.460 -0.006 0.000 0.354 39 C C -0.333 174.217 174.990 -0.734 0.000 1.218 39 C CA -0.633 57.860 59.018 -0.875 0.000 2.154 39 C CB 0.670 27.296 27.740 -1.856 0.000 2.391 39 C HN 0.710 nan 8.230 nan 0.000 0.540 40 V N 2.514 122.083 119.914 -0.575 0.000 2.841 40 V HA 0.541 4.657 4.120 -0.006 0.000 0.310 40 V C -0.695 175.155 176.094 -0.406 0.000 1.090 40 V CA -0.497 61.480 62.300 -0.540 0.000 0.930 40 V CB 1.973 33.392 31.823 -0.673 0.000 1.014 40 V HN 0.633 nan 8.190 nan 0.000 0.425 41 V N 3.283 122.977 119.914 -0.367 0.000 2.305 41 V HA 0.651 4.767 4.120 -0.006 0.000 0.275 41 V C 0.445 176.282 176.094 -0.428 0.000 1.020 41 V CA -0.499 61.495 62.300 -0.510 0.000 0.811 41 V CB 1.344 32.806 31.823 -0.603 0.000 1.031 41 V HN 1.010 nan 8.190 nan 0.000 0.439 42 A N 4.084 126.660 122.820 -0.406 0.000 2.366 42 A HA 0.846 5.162 4.320 -0.006 0.000 0.272 42 A C 0.375 177.835 177.584 -0.207 0.000 1.135 42 A CA 0.227 52.122 52.037 -0.238 0.000 0.804 42 A CB 0.761 19.656 19.000 -0.175 0.000 1.064 42 A HN 1.124 nan 8.150 nan 0.000 0.499 43 S N 1.248 116.883 115.700 -0.109 0.000 2.625 43 S HA 0.727 5.193 4.470 -0.006 0.000 0.271 43 S C -0.086 174.471 174.600 -0.072 0.000 1.161 43 S CA 0.042 58.250 58.200 0.012 0.000 0.820 43 S CB 0.713 64.003 63.200 0.150 0.000 1.137 43 S HN 1.616 nan 8.310 nan 0.000 0.470 44 T N 0.319 114.895 114.554 0.036 0.000 2.856 44 T HA 0.357 4.703 4.350 -0.006 0.000 0.306 44 T C 0.955 175.596 174.700 -0.098 0.000 1.062 44 T CA -0.246 61.795 62.100 -0.099 0.000 1.083 44 T CB -0.299 68.605 68.868 0.060 0.000 0.984 44 T HN 0.457 nan 8.240 nan 0.000 0.542 45 F N 0.917 120.888 119.950 0.034 0.000 2.063 45 F HA -0.115 4.406 4.527 -0.009 0.000 0.298 45 F C 2.794 178.565 175.800 -0.049 0.000 1.109 45 F CA 1.077 59.067 58.000 -0.016 0.000 1.212 45 F CB -1.314 37.651 39.000 -0.058 0.000 0.973 45 F HN 0.408 nan 8.300 nan 0.000 0.480 46 V N -0.772 119.193 119.914 0.086 0.000 2.660 46 V HA -0.314 3.802 4.120 -0.006 0.000 0.257 46 V C 1.591 177.576 176.094 -0.180 0.000 1.088 46 V CA 2.151 64.390 62.300 -0.102 0.000 1.106 46 V CB -0.738 30.946 31.823 -0.233 0.000 0.686 46 V HN 0.452 nan 8.190 nan 0.000 0.481 47 H N -1.816 117.325 119.070 0.118 0.000 2.551 47 H HA 0.234 4.786 4.556 -0.007 0.000 0.271 47 H C 1.792 177.220 175.328 0.167 0.000 0.984 47 H CA -0.048 56.079 56.048 0.133 0.000 1.164 47 H CB 0.204 30.053 29.762 0.145 0.000 1.437 47 H HN 0.342 nan 8.280 nan 0.000 0.550 48 L N -0.029 121.349 121.223 0.258 0.000 2.056 48 L HA -0.102 4.234 4.340 -0.006 0.000 0.207 48 L C 2.680 179.800 176.870 0.417 0.000 1.078 48 L CA 1.068 56.114 54.840 0.343 0.000 0.749 48 L CB -0.388 41.912 42.059 0.402 0.000 0.901 48 L HN 0.351 nan 8.230 nan 0.000 0.433 49 A N -0.287 122.789 122.820 0.428 0.000 1.883 49 A HA -0.273 4.043 4.320 -0.006 0.000 0.217 49 A C 2.382 180.090 177.584 0.206 0.000 1.186 49 A CA 2.055 54.327 52.037 0.392 0.000 0.624 49 A CB -0.572 18.637 19.000 0.349 0.000 0.822 49 A HN 0.360 nan 8.150 nan 0.000 0.444 50 M N -0.460 119.257 119.600 0.195 0.000 2.059 50 M HA -0.130 4.346 4.480 -0.006 0.000 0.259 50 M C 2.125 178.507 176.300 0.137 0.000 1.072 50 M CA 2.521 57.912 55.300 0.152 0.000 1.117 50 M CB -1.270 31.436 32.600 0.177 0.000 1.320 50 M HN 0.439 nan 8.290 nan 0.000 0.408 51 T N 0.636 115.293 114.554 0.171 0.000 2.759 51 T HA -0.190 4.156 4.350 -0.006 0.000 0.269 51 T C 1.816 176.570 174.700 0.090 0.000 1.042 51 T CA 1.693 63.876 62.100 0.137 0.000 1.140 51 T CB -0.248 68.707 68.868 0.144 0.000 0.864 51 T HN 0.414 nan 8.240 nan 0.000 0.455 52 K N 0.534 120.993 120.400 0.097 0.000 2.097 52 K HA -0.116 4.200 4.320 -0.006 0.000 0.205 52 K C 2.116 178.726 176.600 0.016 0.000 1.050 52 K CA 1.257 57.569 56.287 0.043 0.000 0.938 52 K CB 0.028 32.530 32.500 0.004 0.000 0.718 52 K HN 0.152 nan 8.250 nan 0.000 0.442 53 E N 0.027 120.248 120.200 0.035 0.000 2.158 53 E HA -0.022 4.324 4.350 -0.006 0.000 0.191 53 E C 1.886 178.498 176.600 0.021 0.000 0.982 53 E CA 0.886 57.298 56.400 0.019 0.000 0.823 53 E CB 0.229 29.944 29.700 0.026 0.000 0.766 53 E HN 0.170 nan 8.360 nan 0.000 0.468 54 R N -0.598 119.922 120.500 0.032 0.000 2.105 54 R HA 0.191 4.527 4.340 -0.006 0.000 0.214 54 R C 0.377 176.685 176.300 0.013 0.000 1.091 54 R CA -0.110 56.002 56.100 0.021 0.000 1.007 54 R CB 0.064 30.379 30.300 0.025 0.000 0.912 54 R HN 0.150 nan 8.270 nan 0.000 0.450 55 L N 1.328 122.564 121.223 0.021 0.000 2.584 55 L HA -0.094 4.242 4.340 -0.006 0.000 0.272 55 L C 0.580 177.461 176.870 0.017 0.000 1.195 55 L CA 0.705 55.550 54.840 0.008 0.000 0.920 55 L CB 1.029 43.101 42.059 0.022 0.000 1.173 55 L HN 0.213 nan 8.230 nan 0.000 0.489 56 S N 1.816 117.524 115.700 0.013 0.000 2.589 56 S HA 0.057 4.523 4.470 -0.006 0.000 0.235 56 S C 0.416 175.050 174.600 0.057 0.000 1.051 56 S CA -0.309 57.905 58.200 0.023 0.000 0.978 56 S CB 0.058 63.256 63.200 -0.003 0.000 0.929 56 S HN 0.651 nan 8.310 nan 0.000 0.523 57 H N 3.866 122.919 119.070 -0.029 0.000 3.157 57 H HA 0.058 4.611 4.556 -0.006 0.000 0.299 57 H C -1.743 173.673 175.328 0.147 0.000 0.961 57 H CA -0.955 55.121 56.048 0.047 0.000 1.428 57 H CB 1.205 30.945 29.762 -0.038 0.000 1.459 57 H HN 0.131 nan 8.280 nan 0.000 0.566 58 P HA -0.159 nan 4.420 nan 0.000 0.216 58 P C 0.625 178.100 177.300 0.292 0.000 1.150 58 P CA 1.634 64.854 63.100 0.201 0.000 0.843 58 P CB 0.267 32.012 31.700 0.074 0.000 0.787 59 K N -1.907 118.790 120.400 0.496 0.000 2.505 59 K HA 0.119 4.436 4.320 -0.006 0.000 0.192 59 K C 0.119 176.674 176.600 -0.075 0.000 1.025 59 K CA 0.070 56.431 56.287 0.123 0.000 1.086 59 K CB -0.172 32.286 32.500 -0.070 0.000 0.840 59 K HN 0.168 nan 8.250 nan 0.000 0.514 60 F N 0.662 120.591 119.950 -0.035 0.000 2.507 60 F HA 0.300 4.823 4.527 -0.007 0.000 0.327 60 F C 0.256 175.982 175.800 -0.124 0.000 1.068 60 F CA -1.247 56.674 58.000 -0.132 0.000 0.965 60 F CB 1.513 40.456 39.000 -0.095 0.000 1.192 60 F HN -0.290 nan 8.300 nan 0.000 0.476 61 V N 0.647 120.501 119.914 -0.098 0.000 3.102 61 V HA 0.794 4.910 4.120 -0.006 0.000 0.312 61 V C -0.738 175.245 176.094 -0.185 0.000 1.135 61 V CA -1.215 60.992 62.300 -0.154 0.000 1.022 61 V CB 1.887 33.522 31.823 -0.313 0.000 1.056 61 V HN 0.678 nan 8.190 nan 0.000 0.436 62 I N -0.064 120.450 120.570 -0.093 0.000 2.693 62 I HA 1.087 5.253 4.170 -0.006 0.000 0.303 62 I C -0.058 176.067 176.117 0.013 0.000 1.025 62 I CA -0.862 60.401 61.300 -0.061 0.000 1.086 62 I CB 1.841 39.850 38.000 0.016 0.000 1.268 62 I HN 1.154 nan 8.210 nan 0.000 0.440 63 A N 2.679 125.507 122.820 0.014 0.000 2.606 63 A HA 0.943 5.260 4.320 -0.006 0.000 0.293 63 A C -0.825 176.784 177.584 0.042 0.000 1.082 63 A CA -0.358 51.757 52.037 0.129 0.000 0.685 63 A CB 1.253 20.334 19.000 0.135 0.000 1.284 63 A HN 1.240 nan 8.150 nan 0.000 0.408 64 A N 0.204 123.053 122.820 0.047 0.000 2.247 64 A HA 0.770 5.086 4.320 -0.006 0.000 0.313 64 A C -0.331 177.154 177.584 -0.165 0.000 1.109 64 A CA -0.542 51.410 52.037 -0.142 0.000 0.890 64 A CB 0.647 19.542 19.000 -0.176 0.000 1.239 64 A HN 0.804 nan 8.150 nan 0.000 0.506 65 Q N 0.508 120.115 119.800 -0.322 0.000 2.306 65 Q HA 0.310 4.647 4.340 -0.006 0.000 0.265 65 Q C -0.838 175.074 176.000 -0.147 0.000 1.022 65 Q CA -1.157 54.528 55.803 -0.195 0.000 0.853 65 Q CB 1.178 29.810 28.738 -0.177 0.000 1.327 65 Q HN 0.721 nan 8.270 nan 0.000 0.449 66 N N -0.421 118.250 118.700 -0.048 0.000 2.666 66 N HA -0.215 4.521 4.740 -0.006 0.000 0.248 66 N C -0.579 174.978 175.510 0.078 0.000 1.118 66 N CA 1.166 54.224 53.050 0.014 0.000 0.722 66 N CB -1.066 37.442 38.487 0.036 0.000 1.050 66 N HN 0.757 nan 8.380 nan 0.000 0.550 67 A N -0.103 122.774 122.820 0.095 0.000 2.491 67 A HA 0.513 4.829 4.320 -0.006 0.000 0.261 67 A C 1.367 178.948 177.584 -0.003 0.000 1.101 67 A CA 0.606 52.733 52.037 0.151 0.000 0.772 67 A CB 0.284 19.377 19.000 0.154 0.000 1.043 67 A HN 0.377 nan 8.150 nan 0.000 0.501 68 G N 2.001 110.800 108.800 -0.001 0.000 2.571 68 G HA2 0.027 3.983 3.960 -0.006 0.000 0.225 68 G HA3 0.027 3.983 3.960 -0.006 0.000 0.225 68 G C 0.748 175.619 174.900 -0.048 0.000 1.731 68 G CA 0.176 45.257 45.100 -0.031 0.000 0.858 68 G HN 0.960 nan 8.290 nan 0.000 0.611 69 N N 1.215 119.889 118.700 -0.044 0.000 2.181 69 N HA -0.019 4.717 4.740 -0.006 0.000 0.251 69 N C 1.702 177.190 175.510 -0.037 0.000 1.234 69 N CA 0.516 53.541 53.050 -0.041 0.000 0.835 69 N CB 0.842 39.301 38.487 -0.047 0.000 1.082 69 N HN 0.254 nan 8.380 nan 0.000 0.460 70 A N 3.551 126.357 122.820 -0.022 0.000 1.958 70 A HA -0.248 4.068 4.320 -0.006 0.000 0.221 70 A C 1.666 179.249 177.584 -0.000 0.000 1.178 70 A CA 2.265 54.299 52.037 -0.005 0.000 0.642 70 A CB -0.555 18.444 19.000 -0.002 0.000 0.816 70 A HN 0.895 nan 8.150 nan 0.000 0.453 71 D N 0.043 120.431 120.400 -0.020 0.000 2.084 71 D HA 0.209 4.845 4.640 -0.006 0.000 0.196 71 D C 1.539 177.817 176.300 -0.037 0.000 0.985 71 D CA 1.148 55.133 54.000 -0.026 0.000 0.826 71 D CB -0.427 40.352 40.800 -0.034 0.000 0.978 71 D HN 0.572 nan 8.370 nan 0.000 0.456 81 A N 0.032 122.931 122.820 0.130 0.000 1.898 81 A HA -0.091 4.225 4.320 -0.006 0.000 0.216 81 A C 2.178 179.836 177.584 0.124 0.000 1.181 81 A CA 2.247 54.358 52.037 0.123 0.000 0.620 81 A CB -0.575 18.462 19.000 0.062 0.000 0.819 81 A HN 0.535 nan 8.150 nan 0.000 0.442 82 S N 0.272 116.020 115.700 0.079 0.000 2.402 82 S HA -0.047 4.419 4.470 -0.006 0.000 0.229 82 S C 1.801 176.496 174.600 0.158 0.000 1.021 82 S CA 1.297 59.541 58.200 0.073 0.000 0.974 82 S CB -0.691 62.499 63.200 -0.017 0.000 0.800 82 S HN 0.425 nan 8.310 nan 0.000 0.484 83 L N 0.587 121.933 121.223 0.205 0.000 2.131 83 L HA -0.033 4.303 4.340 -0.006 0.000 0.210 83 L C 2.926 180.037 176.870 0.401 0.000 1.092 83 L CA 1.027 56.076 54.840 0.348 0.000 0.759 83 L CB -0.402 41.907 42.059 0.417 0.000 0.903 83 L HN 0.217 nan 8.230 nan 0.000 0.435 84 K N 0.137 120.743 120.400 0.344 0.000 2.025 84 K HA -0.189 4.127 4.320 -0.006 0.000 0.207 84 K C 1.592 178.267 176.600 0.124 0.000 1.049 84 K CA 1.311 57.689 56.287 0.152 0.000 0.933 84 K CB -0.437 32.094 32.500 0.051 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 D N -0.505 119.984 120.400 0.149 0.000 2.358 85 D HA -0.141 4.495 4.640 -0.006 0.000 0.241 85 D C 0.632 177.070 176.300 0.230 0.000 1.094 85 D CA 0.246 54.328 54.000 0.137 0.000 0.907 85 D CB 0.031 40.897 40.800 0.109 0.000 0.893 85 D HN 0.072 nan 8.370 nan 0.000 0.528 86 F N -0.577 119.417 119.950 0.073 0.000 2.767 86 F HA 0.293 4.816 4.527 -0.006 0.000 0.323 86 F C 1.377 177.228 175.800 0.084 0.000 1.091 86 F CA 0.734 58.781 58.000 0.079 0.000 1.192 86 F CB 0.983 40.041 39.000 0.098 0.000 1.056 86 F HN 0.015 nan 8.300 nan 0.000 0.571 87 G N 1.431 110.307 108.800 0.126 0.000 2.134 87 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.209 87 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.209 87 G C -0.525 174.455 174.900 0.133 0.000 0.993 87 G CA 0.064 45.187 45.100 0.037 0.000 0.669 87 G HN 0.263 nan 8.290 nan 0.000 0.519 88 V N 0.999 121.077 119.914 0.273 0.000 2.407 88 V HA 0.458 4.574 4.120 -0.006 0.000 0.278 88 V C 0.815 177.117 176.094 0.346 0.000 1.037 88 V CA -0.552 61.958 62.300 0.350 0.000 0.900 88 V CB 1.630 33.720 31.823 0.445 0.000 0.983 88 V HN 0.264 nan 8.190 nan 0.000 0.459 89 N N 2.422 121.319 118.700 0.328 0.000 2.184 89 N HA 0.133 4.869 4.740 -0.006 0.000 0.206 89 N C -0.698 175.047 175.510 0.392 0.000 1.151 89 N CA 0.166 53.339 53.050 0.206 0.000 0.878 89 N CB 0.755 39.313 38.487 0.119 0.000 1.014 89 N HN 0.653 nan 8.380 nan 0.000 0.512 90 W N 0.684 122.172 121.300 0.313 0.000 2.864 90 W HA 0.619 5.277 4.660 -0.004 0.000 0.343 90 W C -0.361 176.241 176.519 0.138 0.000 1.109 90 W CA -0.321 57.148 57.345 0.207 0.000 1.192 90 W CB 1.287 30.797 29.460 0.083 0.000 1.426 90 W HN -0.315 nan 8.180 nan 0.000 0.529 91 I N 1.829 122.593 120.570 0.323 0.000 2.894 91 I HA 0.520 4.686 4.170 -0.006 0.000 0.302 91 I C -1.150 175.037 176.117 0.116 0.000 1.188 91 I CA -1.292 60.080 61.300 0.121 0.000 1.014 91 I CB 2.356 40.313 38.000 -0.072 0.000 1.242 91 I HN -0.064 nan 8.210 nan 0.000 0.430 92 V N 5.998 125.938 119.914 0.043 0.000 2.482 92 V HA 0.387 4.503 4.120 -0.006 0.000 0.295 92 V C -0.916 175.175 176.094 -0.005 0.000 1.026 92 V CA -0.577 61.741 62.300 0.030 0.000 0.856 92 V CB 1.818 33.650 31.823 0.014 0.000 1.001 92 V HN 0.294 nan 8.190 nan 0.000 0.424 93 L N 4.406 125.628 121.223 -0.002 0.000 2.277 93 L HA 0.559 4.895 4.340 -0.006 0.000 0.284 93 L C 1.056 177.936 176.870 0.016 0.000 1.028 93 L CA -0.009 54.831 54.840 0.001 0.000 0.835 93 L CB 1.118 43.171 42.059 -0.010 0.000 1.215 93 L HN 0.767 nan 8.230 nan 0.000 0.425 94 G N 1.143 109.949 108.800 0.010 0.000 3.213 94 G HA2 0.014 3.970 3.960 -0.006 0.000 0.263 94 G HA3 0.014 3.970 3.960 -0.006 0.000 0.263 94 G C 0.953 175.850 174.900 -0.005 0.000 0.829 94 G CA -0.122 44.969 45.100 -0.014 0.000 1.983 94 G HN 0.783 nan 8.290 nan 0.000 0.616 95 H N 1.976 121.002 119.070 -0.073 0.000 2.326 95 H HA -0.177 4.380 4.556 0.002 0.000 0.301 95 H C 2.674 177.933 175.328 -0.115 0.000 1.081 95 H CA 2.160 58.164 56.048 -0.073 0.000 1.334 95 H CB -0.023 29.703 29.762 -0.059 0.000 1.385 95 H HN 0.472 nan 8.280 nan 0.000 0.504 96 S N -0.208 115.303 115.700 -0.315 0.000 2.407 96 S HA -0.239 4.228 4.470 -0.006 0.000 0.235 96 S C 1.911 176.234 174.600 -0.462 0.000 1.036 96 S CA 1.812 59.783 58.200 -0.382 0.000 1.013 96 S CB -0.282 62.779 63.200 -0.233 0.000 0.820 96 S HN 0.713 nan 8.310 nan 0.000 0.476 97 E N 0.361 120.277 120.200 -0.473 0.000 2.086 97 E HA 0.066 4.412 4.350 -0.006 0.000 0.190 97 E C 2.525 178.590 176.600 -0.892 0.000 0.975 97 E CA 0.530 56.458 56.400 -0.786 0.000 0.813 97 E CB -0.080 29.276 29.700 -0.574 0.000 0.768 97 E HN 0.494 nan 8.360 nan 0.000 0.457 98 R N 0.796 121.041 120.500 -0.426 0.000 2.096 98 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 98 R C 2.420 178.610 176.300 -0.183 0.000 1.127 98 R CA 1.598 57.611 56.100 -0.145 0.000 0.968 98 R CB -0.151 30.191 30.300 0.069 0.000 0.861 98 R HN 0.018 nan 8.270 nan 0.000 0.440 99 R N 0.592 120.875 120.500 -0.362 0.000 2.061 99 R HA -0.063 4.274 4.340 -0.006 0.000 0.230 99 R C 2.119 178.286 176.300 -0.223 0.000 1.140 99 R CA 1.729 57.647 56.100 -0.304 0.000 0.940 99 R CB -0.492 29.435 30.300 -0.621 0.000 0.839 99 R HN 0.167 nan 8.270 nan 0.000 0.429 100 A N -0.119 122.505 122.820 -0.327 0.000 1.908 100 A HA -0.148 4.168 4.320 -0.006 0.000 0.218 100 A C 1.818 179.352 177.584 -0.084 0.000 1.181 100 A CA 1.360 53.262 52.037 -0.224 0.000 0.627 100 A CB -0.672 18.166 19.000 -0.271 0.000 0.818 100 A HN 0.551 nan 8.150 nan 0.000 0.445 101 Y N -2.606 117.464 120.300 -0.383 0.000 2.343 101 Y HA 0.096 4.643 4.550 -0.005 0.000 0.294 101 Y C 1.683 177.330 175.900 -0.422 0.000 1.122 101 Y CA 0.215 57.989 58.100 -0.543 0.000 1.173 101 Y CB -0.778 37.010 38.460 -1.120 0.000 1.077 101 Y HN 0.411 nan 8.280 nan 0.000 0.542 102 Y N -0.782 119.615 120.300 0.162 0.000 2.467 102 Y HA 0.458 5.002 4.550 -0.009 0.000 0.250 102 Y C 1.790 177.723 175.900 0.054 0.000 1.155 102 Y CA -0.639 57.518 58.100 0.094 0.000 1.249 102 Y CB -0.168 38.342 38.460 0.083 0.000 1.146 102 Y HN 0.153 nan 8.280 nan 0.000 0.524 103 G N 1.519 110.394 108.800 0.125 0.000 2.246 103 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.273 103 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.273 103 G C 0.027 174.987 174.900 0.101 0.000 1.055 103 G CA 0.403 45.554 45.100 0.085 0.000 0.851 103 G HN 0.485 nan 8.290 nan 0.000 0.500 104 E N 0.988 121.258 120.200 0.116 0.000 2.344 104 E HA 0.405 4.751 4.350 -0.006 0.000 0.270 104 E C 1.264 177.978 176.600 0.190 0.000 1.021 104 E CA 0.158 56.648 56.400 0.150 0.000 0.887 104 E CB 0.370 30.180 29.700 0.183 0.000 0.997 104 E HN 0.474 nan 8.360 nan 0.000 0.429 105 T N 2.440 117.080 114.554 0.144 0.000 2.899 105 T HA 0.112 4.458 4.350 -0.006 0.000 0.295 105 T C 1.001 175.762 174.700 0.102 0.000 1.033 105 T CA -0.742 61.434 62.100 0.126 0.000 1.084 105 T CB 0.875 69.778 68.868 0.057 0.000 0.979 105 T HN 0.469 nan 8.240 nan 0.000 0.532 106 N N 1.249 119.990 118.700 0.068 0.000 2.364 106 N HA -0.101 4.635 4.740 -0.006 0.000 0.183 106 N C 1.664 177.086 175.510 -0.147 0.000 1.022 106 N CA 0.808 53.796 53.050 -0.103 0.000 0.883 106 N CB -0.183 38.295 38.487 -0.015 0.000 0.965 106 N HN 0.678 nan 8.380 nan 0.000 0.438 107 E N 1.077 121.240 120.200 -0.062 0.000 2.077 107 E HA -0.079 4.267 4.350 -0.006 0.000 0.193 107 E C 2.179 178.736 176.600 -0.072 0.000 0.989 107 E CA 0.482 56.851 56.400 -0.053 0.000 0.800 107 E CB -0.561 29.128 29.700 -0.018 0.000 0.746 107 E HN 0.405 nan 8.360 nan 0.000 0.452 108 I N 0.788 121.320 120.570 -0.064 0.000 2.252 108 I HA -0.197 3.969 4.170 -0.006 0.000 0.245 108 I C 2.501 178.552 176.117 -0.110 0.000 1.102 108 I CA 0.762 62.026 61.300 -0.060 0.000 1.385 108 I CB -0.100 37.891 38.000 -0.016 0.000 1.064 108 I HN -0.015 nan 8.210 nan 0.000 0.414 109 V N 0.600 120.384 119.914 -0.217 0.000 2.626 109 V HA -0.230 3.886 4.120 -0.006 0.000 0.252 109 V C 2.456 178.434 176.094 -0.194 0.000 1.067 109 V CA 1.933 64.087 62.300 -0.244 0.000 1.081 109 V CB -0.291 31.235 31.823 -0.496 0.000 0.686 109 V HN 0.422 nan 8.190 nan 0.000 0.468 110 A N -0.343 122.366 122.820 -0.186 0.000 1.930 110 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 110 A C 1.938 179.461 177.584 -0.103 0.000 1.175 110 A CA 1.690 53.643 52.037 -0.139 0.000 0.627 110 A CB -0.576 18.357 19.000 -0.112 0.000 0.815 110 A HN 0.643 nan 8.150 nan 0.000 0.443 111 D N -0.047 120.303 120.400 -0.083 0.000 2.178 111 D HA -0.105 4.531 4.640 -0.006 0.000 0.202 111 D C 1.803 178.062 176.300 -0.067 0.000 0.974 111 D CA 1.057 55.019 54.000 -0.062 0.000 0.841 111 D CB -0.191 40.582 40.800 -0.044 0.000 0.953 111 D HN 0.471 nan 8.370 nan 0.000 0.478 112 K N 0.630 120.982 120.400 -0.079 0.000 2.001 112 K HA -0.069 4.248 4.320 -0.006 0.000 0.208 112 K C 2.305 178.849 176.600 -0.095 0.000 1.048 112 K CA 0.634 56.872 56.287 -0.081 0.000 0.932 112 K CB -0.192 32.261 32.500 -0.078 0.000 0.715 112 K HN -0.041 nan 8.250 nan 0.000 0.437 113 V N 1.616 121.462 119.914 -0.113 0.000 2.287 113 V HA -0.296 3.820 4.120 -0.006 0.000 0.248 113 V C 2.413 178.433 176.094 -0.122 0.000 1.053 113 V CA 2.085 64.306 62.300 -0.131 0.000 1.027 113 V CB -0.815 30.904 31.823 -0.172 0.000 0.646 113 V HN 0.383 nan 8.190 nan 0.000 0.447 114 A N 0.153 122.905 122.820 -0.113 0.000 1.873 114 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 114 A C 2.456 180.004 177.584 -0.060 0.000 1.193 114 A CA 2.576 54.558 52.037 -0.092 0.000 0.629 114 A CB -1.017 17.940 19.000 -0.072 0.000 0.826 114 A HN 0.615 nan 8.150 nan 0.000 0.447 115 A N -0.509 122.282 122.820 -0.048 0.000 1.902 115 A HA 0.143 4.459 4.320 -0.006 0.000 0.217 115 A C 2.491 180.078 177.584 0.006 0.000 1.181 115 A CA 2.302 54.326 52.037 -0.023 0.000 0.623 115 A CB -0.948 18.033 19.000 -0.031 0.000 0.818 115 A HN 1.110 nan 8.150 nan 0.000 0.443 116 A N -0.818 121.990 122.820 -0.020 0.000 1.897 116 A HA 0.105 4.421 4.320 -0.006 0.000 0.215 116 A C 2.177 179.844 177.584 0.138 0.000 1.181 116 A CA 1.407 53.472 52.037 0.046 0.000 0.620 116 A CB -0.849 18.084 19.000 -0.111 0.000 0.821 116 A HN 0.353 nan 8.150 nan 0.000 0.443 117 V N 0.107 120.028 119.914 0.012 0.000 2.380 117 V HA -0.306 3.810 4.120 -0.006 0.000 0.251 117 V C 3.011 179.103 176.094 -0.004 0.000 1.063 117 V CA 2.026 64.312 62.300 -0.023 0.000 1.055 117 V CB -1.087 30.675 31.823 -0.102 0.000 0.657 117 V HN 0.610 nan 8.190 nan 0.000 0.455 118 A N -0.911 121.914 122.820 0.007 0.000 1.969 118 A HA -0.147 4.170 4.320 -0.006 0.000 0.218 118 A C 2.324 179.925 177.584 0.028 0.000 1.169 118 A CA 1.891 53.933 52.037 0.008 0.000 0.635 118 A CB -0.419 18.585 19.000 0.006 0.000 0.810 118 A HN 0.516 nan 8.150 nan 0.000 0.445 119 S N -1.521 114.236 115.700 0.095 0.000 2.603 119 S HA 0.346 4.812 4.470 -0.006 0.000 0.220 119 S C 1.316 175.893 174.600 -0.039 0.000 0.967 119 S CA 0.773 59.036 58.200 0.104 0.000 0.920 119 S CB 0.037 63.420 63.200 0.304 0.000 0.773 119 S HN 1.599 nan 8.310 nan 0.000 0.529 120 G N 0.888 109.669 108.800 -0.031 0.000 2.132 120 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.234 120 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.234 120 G C -0.078 174.674 174.900 -0.248 0.000 0.989 120 G CA -0.463 44.544 45.100 -0.155 0.000 0.676 120 G HN 0.401 nan 8.290 nan 0.000 0.522 121 F N 0.319 120.198 119.950 -0.117 0.000 2.370 121 F HA 0.730 5.253 4.527 -0.007 0.000 0.324 121 F C 1.191 176.819 175.800 -0.286 0.000 1.116 121 F CA -0.813 57.090 58.000 -0.163 0.000 1.123 121 F CB 0.777 39.718 39.000 -0.099 0.000 1.238 121 F HN -0.088 nan 8.300 nan 0.000 0.536 122 M N 2.342 121.761 119.600 -0.302 0.000 2.180 122 M HA 0.348 4.824 4.480 -0.006 0.000 0.358 122 M C -0.954 175.111 176.300 -0.391 0.000 1.233 122 M CA -0.403 54.484 55.300 -0.687 0.000 1.114 122 M CB 1.155 32.761 32.600 -1.657 0.000 1.594 122 M HN 0.175 nan 8.290 nan 0.000 0.467 123 V N 5.444 125.208 119.914 -0.250 0.000 2.487 123 V HA 0.481 4.597 4.120 -0.006 0.000 0.298 123 V C -0.105 175.981 176.094 -0.012 0.000 1.028 123 V CA -0.615 61.634 62.300 -0.085 0.000 0.860 123 V CB 2.088 33.853 31.823 -0.098 0.000 0.991 123 V HN 0.694 nan 8.190 nan 0.000 0.427 124 I N 4.409 125.027 120.570 0.081 0.000 2.306 124 I HA 0.578 4.744 4.170 -0.006 0.000 0.288 124 I C 0.537 176.674 176.117 0.033 0.000 1.036 124 I CA -0.261 61.097 61.300 0.096 0.000 1.221 124 I CB 1.363 39.459 38.000 0.160 0.000 1.385 124 I HN 0.705 nan 8.210 nan 0.000 0.472 125 A N 6.365 129.189 122.820 0.007 0.000 2.260 125 A HA 0.492 4.809 4.320 -0.006 0.000 0.308 125 A C -0.449 177.143 177.584 0.013 0.000 1.254 125 A CA -0.354 51.679 52.037 -0.007 0.000 0.874 125 A CB 0.373 19.347 19.000 -0.044 0.000 1.153 125 A HN 0.775 nan 8.150 nan 0.000 0.527 126 C N 3.942 123.255 119.300 0.022 0.000 2.285 126 C HA 0.630 5.086 4.460 -0.006 0.000 0.335 126 C C 0.428 175.437 174.990 0.032 0.000 1.267 126 C CA -0.422 58.598 59.018 0.004 0.000 1.762 126 C CB -1.529 26.186 27.740 -0.042 0.000 2.365 126 C HN 0.731 nan 8.230 nan 0.000 0.527 127 I N 1.439 122.026 120.570 0.028 0.000 2.892 127 I HA 1.059 5.225 4.170 -0.006 0.000 0.306 127 I C 0.022 176.168 176.117 0.047 0.000 1.078 127 I CA -0.322 61.020 61.300 0.069 0.000 1.032 127 I CB 2.284 40.348 38.000 0.107 0.000 1.229 127 I HN 0.747 nan 8.210 nan 0.000 0.435 128 G N 2.626 111.456 108.800 0.049 0.000 2.321 128 G HA2 0.341 4.297 3.960 -0.006 0.000 0.298 128 G HA3 0.341 4.297 3.960 -0.006 0.000 0.298 128 G C -2.005 172.922 174.900 0.045 0.000 1.385 128 G CA -0.583 44.562 45.100 0.076 0.000 0.856 128 G HN 0.981 nan 8.290 nan 0.000 0.584 129 E N -0.371 119.902 120.200 0.122 0.000 2.227 129 E HA 0.664 5.010 4.350 -0.006 0.000 0.268 129 E C 0.361 177.059 176.600 0.162 0.000 0.990 129 E CA -0.087 56.399 56.400 0.145 0.000 0.856 129 E CB 1.331 31.169 29.700 0.229 0.000 1.159 129 E HN 0.902 nan 8.360 nan 0.000 0.401 130 T N -0.301 114.349 114.554 0.160 0.000 2.849 130 T HA 0.154 4.500 4.350 -0.006 0.000 0.284 130 T C 1.363 176.242 174.700 0.299 0.000 1.004 130 T CA -0.578 61.639 62.100 0.194 0.000 1.021 130 T CB 0.828 69.756 68.868 0.101 0.000 1.013 130 T HN 0.436 nan 8.240 nan 0.000 0.527 131 L N 1.514 122.907 121.223 0.283 0.000 1.978 131 L HA -0.179 4.157 4.340 -0.006 0.000 0.218 131 L C 2.702 179.583 176.870 0.018 0.000 1.075 131 L CA 2.112 57.014 54.840 0.105 0.000 0.767 131 L CB -1.327 40.783 42.059 0.086 0.000 0.890 131 L HN 0.833 nan 8.230 nan 0.000 0.434 132 Q N -0.193 119.634 119.800 0.046 0.000 2.112 132 Q HA -0.240 4.096 4.340 -0.006 0.000 0.206 132 Q C 2.146 178.165 176.000 0.033 0.000 0.987 132 Q CA 2.310 58.129 55.803 0.027 0.000 0.858 132 Q CB -0.377 28.380 28.738 0.033 0.000 0.905 132 Q HN 0.661 nan 8.270 nan 0.000 0.420 133 E N -0.235 120.004 120.200 0.065 0.000 2.107 133 E HA -0.170 4.176 4.350 -0.006 0.000 0.191 133 E C 1.960 178.598 176.600 0.064 0.000 0.982 133 E CA 0.826 57.266 56.400 0.068 0.000 0.809 133 E CB -0.050 29.706 29.700 0.093 0.000 0.756 133 E HN 0.127 nan 8.360 nan 0.000 0.459 134 R N 1.848 122.391 120.500 0.072 0.000 2.083 134 R HA -0.192 4.144 4.340 -0.006 0.000 0.237 134 R C 1.714 177.989 176.300 -0.042 0.000 1.137 134 R CA 1.966 58.083 56.100 0.028 0.000 0.951 134 R CB -0.325 29.919 30.300 -0.093 0.000 0.851 134 R HN 0.097 nan 8.270 nan 0.000 0.434 135 E N 0.095 120.251 120.200 -0.072 0.000 2.012 135 E HA -0.157 4.190 4.350 -0.006 0.000 0.197 135 E C 1.515 178.097 176.600 -0.030 0.000 1.007 135 E CA 2.136 58.495 56.400 -0.068 0.000 0.816 135 E CB -0.187 29.476 29.700 -0.061 0.000 0.762 135 E HN 0.548 nan 8.360 nan 0.000 0.451 136 S N -0.145 115.549 115.700 -0.010 0.000 2.805 136 S HA 0.080 4.546 4.470 -0.006 0.000 0.230 136 S C 1.393 175.998 174.600 0.009 0.000 0.968 136 S CA 0.331 58.532 58.200 0.001 0.000 0.976 136 S CB -0.409 62.796 63.200 0.009 0.000 0.787 136 S HN 0.478 nan 8.310 nan 0.000 0.533 137 G N 1.856 110.661 108.800 0.008 0.000 2.258 137 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.274 137 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.274 137 G C 0.640 175.558 174.900 0.030 0.000 1.021 137 G CA 0.409 45.520 45.100 0.018 0.000 0.798 137 G HN 0.589 nan 8.290 nan 0.000 0.507 138 R N -0.523 120.001 120.500 0.039 0.000 2.388 138 R HA 0.132 4.468 4.340 -0.006 0.000 0.247 138 R C 2.172 178.510 176.300 0.063 0.000 0.931 138 R CA 0.643 56.770 56.100 0.046 0.000 1.082 138 R CB -0.056 30.270 30.300 0.043 0.000 1.135 138 R HN 0.415 nan 8.270 nan 0.000 0.525 139 T N 1.197 115.798 114.554 0.079 0.000 2.622 139 T HA -0.202 4.145 4.350 -0.006 0.000 0.266 139 T C 2.050 176.793 174.700 0.072 0.000 1.047 139 T CA 1.741 63.905 62.100 0.107 0.000 1.159 139 T CB -0.179 68.775 68.868 0.143 0.000 0.863 139 T HN 0.362 nan 8.240 nan 0.000 0.422 140 A N 0.996 123.843 122.820 0.046 0.000 1.892 140 A HA -0.113 4.203 4.320 -0.006 0.000 0.218 140 A C 2.626 180.220 177.584 0.017 0.000 1.188 140 A CA 1.837 53.887 52.037 0.022 0.000 0.631 140 A CB -1.233 17.782 19.000 0.024 0.000 0.822 140 A HN 0.345 nan 8.150 nan 0.000 0.447 141 V N -0.626 119.305 119.914 0.028 0.000 2.237 141 V HA -0.252 3.864 4.120 -0.006 0.000 0.245 141 V C 2.564 178.667 176.094 0.015 0.000 1.046 141 V CA 2.028 64.342 62.300 0.024 0.000 1.007 141 V CB -0.956 30.886 31.823 0.031 0.000 0.638 141 V HN 0.369 nan 8.190 nan 0.000 0.445 142 V N -0.336 119.597 119.914 0.032 0.000 2.282 142 V HA -0.285 3.831 4.120 -0.006 0.000 0.249 142 V C 2.419 178.526 176.094 0.022 0.000 1.057 142 V CA 2.301 64.623 62.300 0.037 0.000 1.032 142 V CB -0.466 31.395 31.823 0.063 0.000 0.645 142 V HN 0.395 nan 8.190 nan 0.000 0.447 143 V N -0.507 119.421 119.914 0.023 0.000 2.261 143 V HA -0.263 3.853 4.120 -0.006 0.000 0.246 143 V C 2.285 178.321 176.094 -0.097 0.000 1.047 143 V CA 2.189 64.489 62.300 -0.001 0.000 1.015 143 V CB -0.491 31.333 31.823 0.000 0.000 0.642 143 V HN 0.454 nan 8.190 nan 0.000 0.446 144 L N -0.278 120.865 121.223 -0.133 0.000 2.043 144 L HA -0.224 4.113 4.340 -0.006 0.000 0.212 144 L C 2.578 179.277 176.870 -0.284 0.000 1.075 144 L CA 2.108 56.785 54.840 -0.273 0.000 0.752 144 L CB -1.094 40.874 42.059 -0.151 0.000 0.891 144 L HN 0.389 nan 8.230 nan 0.000 0.432 145 T N -1.057 113.421 114.554 -0.127 0.000 2.833 145 T HA -0.199 4.147 4.350 -0.006 0.000 0.269 145 T C 1.885 176.526 174.700 -0.098 0.000 1.054 145 T CA 1.183 63.235 62.100 -0.080 0.000 1.135 145 T CB -0.119 68.740 68.868 -0.015 0.000 0.869 145 T HN 0.431 nan 8.240 nan 0.000 0.466 146 Q N 0.110 119.858 119.800 -0.086 0.000 2.049 146 Q HA 0.029 4.366 4.340 -0.006 0.000 0.198 146 Q C 2.380 178.299 176.000 -0.136 0.000 0.971 146 Q CA 0.939 56.709 55.803 -0.056 0.000 0.833 146 Q CB -0.364 28.398 28.738 0.040 0.000 0.896 146 Q HN 0.373 nan 8.270 nan 0.000 0.434 147 I N 1.186 121.619 120.570 -0.228 0.000 2.335 147 I HA -0.243 3.924 4.170 -0.006 0.000 0.251 147 I C 1.975 177.849 176.117 -0.404 0.000 1.129 147 I CA 1.304 62.421 61.300 -0.305 0.000 1.402 147 I CB -0.379 37.387 38.000 -0.390 0.000 1.069 147 I HN 0.126 nan 8.210 nan 0.000 0.424 148 A N 0.275 122.794 122.820 -0.502 0.000 1.897 148 A HA 0.041 4.357 4.320 -0.006 0.000 0.215 148 A C 2.510 180.084 177.584 -0.017 0.000 1.181 148 A CA 1.414 53.295 52.037 -0.259 0.000 0.620 148 A CB -1.255 17.675 19.000 -0.116 0.000 0.821 148 A HN 0.496 nan 8.150 nan 0.000 0.443 149 A N -0.100 122.686 122.820 -0.056 0.000 1.940 149 A HA -0.109 4.207 4.320 -0.006 0.000 0.219 149 A C 2.124 179.688 177.584 -0.033 0.000 1.176 149 A CA 1.594 53.613 52.037 -0.031 0.000 0.631 149 A CB -0.567 18.392 19.000 -0.069 0.000 0.814 149 A HN 0.503 nan 8.150 nan 0.000 0.446 150 I N -0.634 119.900 120.570 -0.059 0.000 2.233 150 I HA -0.233 3.933 4.170 -0.006 0.000 0.243 150 I C 3.011 179.125 176.117 -0.005 0.000 1.093 150 I CA 0.921 62.176 61.300 -0.076 0.000 1.380 150 I CB -0.351 37.580 38.000 -0.115 0.000 1.067 150 I HN 0.362 nan 8.210 nan 0.000 0.413 151 A N 0.692 123.604 122.820 0.152 0.000 1.892 151 A HA -0.324 3.992 4.320 -0.006 0.000 0.218 151 A C 2.285 180.031 177.584 0.270 0.000 1.188 151 A CA 2.231 54.515 52.037 0.413 0.000 0.631 151 A CB -0.686 18.703 19.000 0.649 0.000 0.822 151 A HN 0.335 nan 8.150 nan 0.000 0.447 152 K N -0.333 120.177 120.400 0.184 0.000 2.189 152 K HA -0.204 4.113 4.320 -0.006 0.000 0.207 152 K C 1.175 177.822 176.600 0.079 0.000 1.046 152 K CA 2.017 58.378 56.287 0.124 0.000 0.928 152 K CB -0.110 32.440 32.500 0.083 0.000 0.720 152 K HN 0.520 nan 8.250 nan 0.000 0.458 153 K N -0.337 120.088 120.400 0.041 0.000 2.373 153 K HA 0.231 4.547 4.320 -0.006 0.000 0.202 153 K C -0.491 176.100 176.600 -0.014 0.000 1.025 153 K CA -0.148 56.142 56.287 0.005 0.000 1.115 153 K CB 0.697 33.182 32.500 -0.024 0.000 0.858 153 K HN 0.021 nan 8.250 nan 0.000 0.525 154 L N 1.466 122.693 121.223 0.007 0.000 2.334 154 L HA 0.396 4.732 4.340 -0.006 0.000 0.276 154 L C -0.274 176.659 176.870 0.104 0.000 1.014 154 L CA -0.987 53.835 54.840 -0.029 0.000 0.815 154 L CB 1.798 43.721 42.059 -0.226 0.000 1.268 154 L HN -0.034 nan 8.230 nan 0.000 0.428 155 K N 1.306 121.753 120.400 0.078 0.000 2.098 155 K HA 0.236 4.552 4.320 -0.006 0.000 0.244 155 K C 0.747 177.489 176.600 0.236 0.000 1.014 155 K CA -0.758 55.607 56.287 0.129 0.000 0.917 155 K CB 1.193 33.737 32.500 0.073 0.000 1.072 155 K HN 0.345 nan 8.250 nan 0.000 0.477 156 K N 1.065 121.597 120.400 0.220 0.000 2.074 156 K HA -0.203 4.113 4.320 -0.006 0.000 0.209 156 K C 1.769 178.551 176.600 0.303 0.000 1.048 156 K CA 1.885 58.330 56.287 0.264 0.000 0.926 156 K CB -0.251 32.308 32.500 0.099 0.000 0.713 156 K HN 0.730 nan 8.250 nan 0.000 0.444 157 A N 1.330 124.253 122.820 0.172 0.000 2.015 157 A HA -0.143 4.173 4.320 -0.006 0.000 0.219 157 A C 1.501 179.149 177.584 0.107 0.000 1.163 157 A CA 1.582 53.691 52.037 0.119 0.000 0.646 157 A CB -0.265 18.772 19.000 0.062 0.000 0.806 157 A HN 0.283 nan 8.150 nan 0.000 0.448 158 D N -0.760 119.691 120.400 0.085 0.000 2.221 158 D HA -0.177 4.459 4.640 -0.006 0.000 0.204 158 D C 1.336 177.575 176.300 -0.103 0.000 0.982 158 D CA 0.928 54.897 54.000 -0.051 0.000 0.857 158 D CB -0.404 40.310 40.800 -0.143 0.000 0.934 158 D HN 0.753 nan 8.370 nan 0.000 0.475 159 W N 1.703 123.000 121.300 -0.005 0.000 2.421 159 W HA 0.004 4.663 4.660 -0.002 0.000 0.270 159 W C 2.472 178.981 176.519 -0.017 0.000 1.233 159 W CA 0.801 58.144 57.345 -0.003 0.000 1.226 159 W CB -0.575 28.893 29.460 0.013 0.000 1.121 159 W HN -0.060 nan 8.180 nan 0.000 0.579 160 A N 0.926 123.834 122.820 0.147 0.000 1.986 160 A HA -0.213 4.103 4.320 -0.006 0.000 0.220 160 A C 1.790 179.364 177.584 -0.016 0.000 1.171 160 A CA 1.576 53.651 52.037 0.064 0.000 0.640 160 A CB -0.520 18.499 19.000 0.032 0.000 0.811 160 A HN 0.344 nan 8.150 nan 0.000 0.451 161 K N -0.513 119.843 120.400 -0.074 0.000 2.446 161 K HA 0.341 4.657 4.320 -0.006 0.000 0.203 161 K C -0.759 175.734 176.600 -0.178 0.000 1.027 161 K CA -0.041 56.148 56.287 -0.163 0.000 1.166 161 K CB 0.388 32.786 32.500 -0.170 0.000 0.869 161 K HN 0.242 nan 8.250 nan 0.000 0.504 162 V N 1.435 121.281 119.914 -0.112 0.000 2.604 162 V HA 0.342 4.458 4.120 -0.006 0.000 0.305 162 V C -0.382 175.711 176.094 -0.002 0.000 1.043 162 V CA -0.933 61.297 62.300 -0.117 0.000 0.888 162 V CB 2.268 33.932 31.823 -0.265 0.000 0.995 162 V HN -0.130 nan 8.190 nan 0.000 0.429 163 V N 5.084 125.003 119.914 0.008 0.000 2.735 163 V HA 0.578 4.694 4.120 -0.006 0.000 0.310 163 V C -0.711 175.419 176.094 0.060 0.000 1.061 163 V CA -0.620 61.725 62.300 0.075 0.000 0.913 163 V CB 2.196 34.103 31.823 0.140 0.000 1.005 163 V HN 0.580 nan 8.190 nan 0.000 0.428 164 I N 2.961 123.571 120.570 0.066 0.000 2.441 164 I HA 0.736 4.902 4.170 -0.006 0.000 0.295 164 I C 0.217 176.346 176.117 0.021 0.000 0.994 164 I CA -0.556 60.769 61.300 0.042 0.000 1.144 164 I CB 1.791 39.819 38.000 0.047 0.000 1.314 164 I HN 0.753 nan 8.210 nan 0.000 0.445 165 A N 6.287 129.122 122.820 0.025 0.000 2.310 165 A HA 0.413 4.729 4.320 -0.006 0.000 0.304 165 A C -1.236 176.374 177.584 0.044 0.000 1.231 165 A CA -0.487 51.564 52.037 0.023 0.000 0.799 165 A CB 0.415 19.418 19.000 0.004 0.000 1.162 165 A HN 0.547 nan 8.150 nan 0.000 0.486 166 Y N 2.092 122.370 120.300 -0.037 0.000 2.504 166 Y HA 0.469 5.014 4.550 -0.008 0.000 0.351 166 Y C 0.170 176.090 175.900 0.033 0.000 0.988 166 Y CA -0.306 57.811 58.100 0.028 0.000 1.239 166 Y CB 0.551 39.076 38.460 0.109 0.000 1.128 166 Y HN 0.688 nan 8.280 nan 0.000 0.525 167 E N 9.404 129.272 120.200 -0.553 0.000 2.580 167 E HA 0.356 4.702 4.350 -0.006 0.000 0.248 167 E C -3.009 173.217 176.600 -0.624 0.000 1.018 167 E CA -2.472 53.570 56.400 -0.595 0.000 0.775 167 E CB 1.046 30.535 29.700 -0.352 0.000 1.378 167 E HN 0.334 nan 8.360 nan 0.000 0.401 168 P HA 0.009 nan 4.420 nan 0.000 0.282 168 P C 1.175 178.061 177.300 -0.689 0.000 1.262 168 P CA -0.250 62.373 63.100 -0.796 0.000 0.773 168 P CB 1.697 32.663 31.700 -1.223 0.000 0.879 169 V N 3.782 123.477 119.914 -0.366 0.000 2.313 169 V HA -0.249 3.867 4.120 -0.006 0.000 0.253 169 V C 2.268 178.329 176.094 -0.055 0.000 1.070 169 V CA 2.190 64.386 62.300 -0.174 0.000 1.057 169 V CB -1.699 30.072 31.823 -0.087 0.000 0.653 169 V HN 0.704 nan 8.190 nan 0.000 0.450 170 W N 1.031 122.332 121.300 0.001 0.000 2.421 170 W HA 0.079 4.736 4.660 -0.006 0.000 0.270 170 W C 1.925 178.463 176.519 0.032 0.000 1.233 170 W CA 0.956 58.316 57.345 0.025 0.000 1.226 170 W CB -0.789 28.691 29.460 0.033 0.000 1.121 170 W HN 0.330 nan 8.180 nan 0.000 0.579 171 A N 0.870 123.512 122.820 -0.297 0.000 2.308 171 A HA 0.249 4.565 4.320 -0.006 0.000 0.217 171 A C 0.873 178.399 177.584 -0.097 0.000 1.216 171 A CA -0.248 51.697 52.037 -0.153 0.000 0.864 171 A CB -0.585 18.213 19.000 -0.337 0.000 0.902 171 A HN 0.202 nan 8.150 nan 0.000 0.499 172 I N 1.279 121.784 120.570 -0.108 0.000 2.311 172 I HA 0.267 4.433 4.170 -0.006 0.000 0.297 172 I C 1.278 177.398 176.117 0.004 0.000 1.131 172 I CA 0.629 61.886 61.300 -0.070 0.000 1.289 172 I CB -0.207 37.745 38.000 -0.080 0.000 1.446 172 I HN 0.404 nan 8.210 nan 0.000 0.524 173 G N 4.203 113.006 108.800 0.006 0.000 2.225 173 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.264 173 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.264 173 G C 0.548 175.472 174.900 0.040 0.000 1.060 173 G CA 0.553 45.667 45.100 0.024 0.000 0.833 173 G HN 0.707 nan 8.290 nan 0.000 0.498 174 T N -4.859 109.728 114.554 0.054 0.000 2.989 174 T HA 0.484 4.830 4.350 -0.006 0.000 0.250 174 T C 2.310 177.055 174.700 0.075 0.000 0.981 174 T CA 1.626 63.770 62.100 0.074 0.000 0.980 174 T CB 0.649 69.587 68.868 0.116 0.000 1.133 174 T HN 2.087 nan 8.240 nan 0.000 0.489 175 G N 1.623 110.469 108.800 0.077 0.000 2.176 175 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.232 175 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.232 175 G C 0.045 175.009 174.900 0.107 0.000 0.986 175 G CA 0.144 45.289 45.100 0.076 0.000 0.643 175 G HN 0.808 nan 8.290 nan 0.000 0.522 176 K N 1.383 121.873 120.400 0.150 0.000 2.257 176 K HA 0.643 4.959 4.320 -0.006 0.000 0.270 176 K C -0.019 176.746 176.600 0.275 0.000 1.098 176 K CA -0.730 55.691 56.287 0.224 0.000 0.943 176 K CB 0.886 33.554 32.500 0.279 0.000 1.316 176 K HN 0.586 nan 8.250 nan 0.000 0.447 177 V N 4.085 124.135 119.914 0.227 0.000 2.509 177 V HA 0.681 4.797 4.120 -0.006 0.000 0.284 177 V C 0.044 176.289 176.094 0.252 0.000 1.047 177 V CA -0.320 62.121 62.300 0.234 0.000 0.952 177 V CB 0.924 32.864 31.823 0.196 0.000 0.988 177 V HN 0.968 nan 8.190 nan 0.000 0.469 178 A N 4.949 127.886 122.820 0.195 0.000 2.536 178 A HA 0.445 4.761 4.320 -0.006 0.000 0.234 178 A C 0.749 178.360 177.584 0.045 0.000 1.076 178 A CA 0.582 52.734 52.037 0.192 0.000 0.769 178 A CB -0.160 18.799 19.000 -0.070 0.000 1.020 178 A HN 1.373 nan 8.150 nan 0.000 0.508 179 T N -1.324 113.272 114.554 0.069 0.000 2.847 179 T HA 0.471 4.817 4.350 -0.006 0.000 0.279 179 T C -1.999 172.663 174.700 -0.062 0.000 0.984 179 T CA -1.313 60.793 62.100 0.010 0.000 0.988 179 T CB 0.730 69.615 68.868 0.028 0.000 1.040 179 T HN 0.357 nan 8.240 nan 0.000 0.528 180 P HA -0.040 nan 4.420 nan 0.000 0.223 180 P C 1.206 178.453 177.300 -0.088 0.000 1.144 180 P CA 0.850 63.893 63.100 -0.094 0.000 0.783 180 P CB 0.085 31.755 31.700 -0.049 0.000 0.771 181 Q N -0.277 119.496 119.800 -0.044 0.000 2.008 181 Q HA -0.074 4.262 4.340 -0.006 0.000 0.196 181 Q C 2.400 178.390 176.000 -0.017 0.000 0.973 181 Q CA 1.500 57.286 55.803 -0.027 0.000 0.826 181 Q CB -0.933 27.802 28.738 -0.006 0.000 0.894 181 Q HN 0.291 nan 8.270 nan 0.000 0.439 182 Q N 0.035 119.848 119.800 0.021 0.000 2.112 182 Q HA -0.209 4.128 4.340 -0.006 0.000 0.206 182 Q C 2.015 178.053 176.000 0.063 0.000 0.987 182 Q CA 1.553 57.407 55.803 0.085 0.000 0.858 182 Q CB -0.380 28.479 28.738 0.202 0.000 0.905 182 Q HN 0.401 nan 8.270 nan 0.000 0.420 183 A N 1.011 123.808 122.820 -0.039 0.000 1.845 183 A HA -0.311 4.006 4.320 -0.006 0.000 0.215 183 A C 2.118 179.587 177.584 -0.191 0.000 1.195 183 A CA 1.828 53.779 52.037 -0.143 0.000 0.616 183 A CB -0.829 17.904 19.000 -0.445 0.000 0.832 183 A HN 0.333 nan 8.150 nan 0.000 0.443 184 Q N 0.161 119.843 119.800 -0.196 0.000 2.133 184 Q HA -0.248 4.088 4.340 -0.006 0.000 0.208 184 Q C 1.937 177.913 176.000 -0.040 0.000 0.991 184 Q CA 2.550 58.272 55.803 -0.134 0.000 0.867 184 Q CB -0.445 28.231 28.738 -0.103 0.000 0.911 184 Q HN 0.770 nan 8.270 nan 0.000 0.417 185 E N -0.998 119.182 120.200 -0.034 0.000 2.031 185 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 185 E C 1.757 178.333 176.600 -0.040 0.000 0.994 185 E CA 1.247 57.635 56.400 -0.020 0.000 0.800 185 E CB -0.295 29.401 29.700 -0.006 0.000 0.752 185 E HN 0.471 nan 8.360 nan 0.000 0.447 186 A N 0.766 123.524 122.820 -0.102 0.000 1.898 186 A HA -0.175 4.141 4.320 -0.006 0.000 0.216 186 A C 1.978 179.470 177.584 -0.153 0.000 1.181 186 A CA 1.426 53.293 52.037 -0.283 0.000 0.620 186 A CB -0.888 17.568 19.000 -0.907 0.000 0.819 186 A HN 0.418 nan 8.150 nan 0.000 0.442 187 H N -0.705 118.245 119.070 -0.201 0.000 2.353 187 H HA -0.104 4.449 4.556 -0.005 0.000 0.300 187 H C 2.581 177.873 175.328 -0.060 0.000 1.090 187 H CA 1.056 57.050 56.048 -0.091 0.000 1.327 187 H CB 0.016 29.757 29.762 -0.036 0.000 1.383 187 H HN 0.566 nan 8.280 nan 0.000 0.508 188 A N 1.172 124.039 122.820 0.078 0.000 1.858 188 A HA -0.158 4.159 4.320 -0.006 0.000 0.216 188 A C 2.482 180.077 177.584 0.019 0.000 1.190 188 A CA 1.204 53.260 52.037 0.032 0.000 0.617 188 A CB -0.954 18.054 19.000 0.013 0.000 0.827 188 A HN 0.322 nan 8.150 nan 0.000 0.443 189 L N -0.263 120.960 121.223 0.000 0.000 2.013 189 L HA -0.222 4.114 4.340 -0.006 0.000 0.212 189 L C 2.436 179.326 176.870 0.034 0.000 1.073 189 L CA 1.943 56.788 54.840 0.009 0.000 0.753 189 L CB -0.286 41.753 42.059 -0.034 0.000 0.890 189 L HN 0.482 nan 8.230 nan 0.000 0.432 190 I N -1.132 119.431 120.570 -0.011 0.000 2.179 190 I HA -0.331 3.835 4.170 -0.006 0.000 0.242 190 I C 2.723 178.891 176.117 0.085 0.000 1.088 190 I CA 1.258 62.565 61.300 0.012 0.000 1.357 190 I CB -0.405 37.562 38.000 -0.057 0.000 1.051 190 I HN 0.234 nan 8.210 nan 0.000 0.409 191 R N 0.690 121.217 120.500 0.045 0.000 2.097 191 R HA -0.198 4.139 4.340 -0.006 0.000 0.236 191 R C 2.536 178.867 176.300 0.051 0.000 1.135 191 R CA 2.247 58.372 56.100 0.042 0.000 0.934 191 R CB -0.250 30.062 30.300 0.021 0.000 0.846 191 R HN 0.262 nan 8.270 nan 0.000 0.431 192 S N -0.334 115.398 115.700 0.054 0.000 2.387 192 S HA -0.223 4.243 4.470 -0.006 0.000 0.230 192 S C 1.241 175.884 174.600 0.072 0.000 1.035 192 S CA 1.525 59.749 58.200 0.039 0.000 1.014 192 S CB -0.425 62.803 63.200 0.047 0.000 0.836 192 S HN 0.571 nan 8.310 nan 0.000 0.466 193 W N 1.630 122.896 121.300 -0.057 0.000 2.402 193 W HA -0.063 4.591 4.660 -0.010 0.000 0.286 193 W C 1.868 178.329 176.519 -0.096 0.000 1.221 193 W CA 0.632 57.942 57.345 -0.057 0.000 1.257 193 W CB -0.131 29.309 29.460 -0.034 0.000 1.120 193 W HN -0.009 nan 8.180 nan 0.000 0.551 194 V N -0.236 119.810 119.914 0.219 0.000 2.379 194 V HA -0.266 3.850 4.120 -0.006 0.000 0.245 194 V C 2.447 178.403 176.094 -0.229 0.000 1.044 194 V CA 2.048 64.340 62.300 -0.013 0.000 1.036 194 V CB -0.863 30.945 31.823 -0.026 0.000 0.664 194 V HN 0.273 nan 8.190 nan 0.000 0.453 195 S N 0.004 115.614 115.700 -0.150 0.000 2.359 195 S HA -0.214 4.252 4.470 -0.006 0.000 0.224 195 S C 2.207 176.682 174.600 -0.208 0.000 1.035 195 S CA 2.400 60.504 58.200 -0.159 0.000 1.018 195 S CB -0.236 62.904 63.200 -0.100 0.000 0.876 195 S HN 0.664 nan 8.310 nan 0.000 0.448 196 S N 1.020 116.574 115.700 -0.244 0.000 2.357 196 S HA 0.102 4.568 4.470 -0.006 0.000 0.221 196 S C 1.899 176.272 174.600 -0.379 0.000 1.031 196 S CA 0.622 58.656 58.200 -0.277 0.000 0.982 196 S CB -0.219 62.817 63.200 -0.273 0.000 0.853 196 S HN 0.433 nan 8.310 nan 0.000 0.458 197 K N 0.330 120.362 120.400 -0.613 0.000 2.365 197 K HA 0.208 4.524 4.320 -0.006 0.000 0.197 197 K C 1.236 177.553 176.600 -0.472 0.000 1.042 197 K CA 0.565 56.438 56.287 -0.690 0.000 0.987 197 K CB 0.108 31.759 32.500 -1.416 0.000 0.779 197 K HN 0.364 nan 8.250 nan 0.000 0.484 198 I N -1.448 118.866 120.570 -0.426 0.000 3.739 198 I HA 0.175 4.341 4.170 -0.006 0.000 0.272 198 I C 0.864 176.811 176.117 -0.282 0.000 1.167 198 I CA 0.403 61.485 61.300 -0.363 0.000 1.386 198 I CB 0.398 38.048 38.000 -0.584 0.000 1.490 198 I HN 0.012 nan 8.210 nan 0.000 0.452 199 G N 0.281 108.920 108.800 -0.267 0.000 2.368 199 G HA2 0.356 4.312 3.960 -0.006 0.000 0.303 199 G HA3 0.356 4.312 3.960 -0.006 0.000 0.303 199 G C -0.090 174.710 174.900 -0.166 0.000 1.590 199 G CA -0.091 44.897 45.100 -0.187 0.000 0.938 199 G HN 0.163 nan 8.290 nan 0.000 0.675 200 A N 0.048 122.796 122.820 -0.119 0.000 2.169 200 A HA 0.218 4.534 4.320 -0.006 0.000 0.212 200 A C 1.879 179.419 177.584 -0.074 0.000 1.153 200 A CA 2.058 54.040 52.037 -0.092 0.000 0.756 200 A CB -0.285 18.672 19.000 -0.071 0.000 0.813 200 A HN 0.778 nan 8.150 nan 0.000 0.471 201 D N 0.288 120.641 120.400 -0.078 0.000 2.106 201 D HA -0.108 4.529 4.640 -0.006 0.000 0.203 201 D C 1.822 178.088 176.300 -0.056 0.000 0.977 201 D CA 1.379 55.346 54.000 -0.054 0.000 0.844 201 D CB -1.239 39.534 40.800 -0.045 0.000 1.002 201 D HN 0.134 nan 8.370 nan 0.000 0.461 202 V N 1.892 121.749 119.914 -0.094 0.000 2.250 202 V HA -0.305 3.811 4.120 -0.006 0.000 0.250 202 V C 2.869 178.907 176.094 -0.093 0.000 1.060 202 V CA 2.497 64.728 62.300 -0.115 0.000 1.030 202 V CB -1.195 30.459 31.823 -0.283 0.000 0.643 202 V HN 0.398 nan 8.190 nan 0.000 0.445 203 A N 0.440 123.184 122.820 -0.127 0.000 1.873 203 A HA -0.186 4.130 4.320 -0.006 0.000 0.218 203 A C 2.407 179.973 177.584 -0.031 0.000 1.193 203 A CA 2.300 54.287 52.037 -0.084 0.000 0.629 203 A CB -1.377 17.568 19.000 -0.091 0.000 0.826 203 A HN 0.598 nan 8.150 nan 0.000 0.447 204 G N -0.114 108.668 108.800 -0.030 0.000 2.471 204 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.219 204 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.219 204 G C 1.197 176.101 174.900 0.006 0.000 1.125 204 G CA 0.986 46.078 45.100 -0.012 0.000 0.775 204 G HN 0.828 nan 8.290 nan 0.000 0.548 205 E N -0.608 119.599 120.200 0.012 0.000 2.476 205 E HA 0.277 4.623 4.350 -0.006 0.000 0.196 205 E C 0.320 176.955 176.600 0.058 0.000 1.029 205 E CA -0.686 55.734 56.400 0.034 0.000 0.896 205 E CB 0.125 29.845 29.700 0.034 0.000 1.012 205 E HN 0.254 nan 8.360 nan 0.000 0.475 206 L N 1.790 123.048 121.223 0.057 0.000 2.375 206 L HA 0.347 4.683 4.340 -0.006 0.000 0.271 206 L C -0.398 176.518 176.870 0.077 0.000 1.107 206 L CA -0.387 54.507 54.840 0.091 0.000 0.806 206 L CB 1.013 43.130 42.059 0.096 0.000 1.146 206 L HN -0.114 nan 8.230 nan 0.000 0.447 207 R N 4.450 125.004 120.500 0.091 0.000 2.229 207 R HA 0.587 4.923 4.340 -0.006 0.000 0.332 207 R C -1.127 175.210 176.300 0.061 0.000 0.989 207 R CA -0.012 56.136 56.100 0.080 0.000 0.842 207 R CB 0.680 31.041 30.300 0.102 0.000 1.119 207 R HN 0.568 nan 8.270 nan 0.000 0.456 208 I N 5.917 126.504 120.570 0.029 0.000 2.411 208 I HA 0.294 4.460 4.170 -0.006 0.000 0.284 208 I C -0.512 175.601 176.117 -0.006 0.000 1.012 208 I CA -0.617 60.646 61.300 -0.062 0.000 1.119 208 I CB 1.052 38.932 38.000 -0.199 0.000 1.261 208 I HN 0.306 nan 8.210 nan 0.000 0.448 209 L N 5.435 126.675 121.223 0.027 0.000 2.343 209 L HA 0.456 4.792 4.340 -0.006 0.000 0.275 209 L C -0.645 176.402 176.870 0.294 0.000 1.056 209 L CA -0.940 53.977 54.840 0.128 0.000 0.804 209 L CB 0.814 42.916 42.059 0.072 0.000 1.203 209 L HN 0.427 nan 8.230 nan 0.000 0.440 210 Y N 0.756 121.212 120.300 0.260 0.000 2.323 210 Y HA 0.690 5.236 4.550 -0.006 0.000 0.331 210 Y C 0.124 176.172 175.900 0.246 0.000 1.092 210 Y CA -0.678 57.620 58.100 0.329 0.000 1.150 210 Y CB 1.763 40.390 38.460 0.279 0.000 1.200 210 Y HN 0.578 nan 8.280 nan 0.000 0.472 211 G N 1.690 109.913 108.800 -0.961 0.000 2.620 211 G HA2 0.560 4.516 3.960 -0.006 0.000 0.301 211 G HA3 0.560 4.516 3.960 -0.006 0.000 0.301 211 G C -0.767 173.463 174.900 -1.117 0.000 1.347 211 G CA -0.630 43.989 45.100 -0.801 0.000 0.971 211 G HN 1.412 nan 8.290 nan 0.000 0.488 212 G N -0.102 108.329 108.800 -0.614 0.000 3.071 212 G HA2 0.388 4.344 3.960 -0.006 0.000 0.620 212 G HA3 0.388 4.344 3.960 -0.006 0.000 0.620 212 G C 0.408 175.241 174.900 -0.111 0.000 1.204 212 G CA 0.170 45.060 45.100 -0.350 0.000 1.200 212 G HN 1.945 nan 8.290 nan 0.000 0.530 213 S N -2.063 113.612 115.700 -0.041 0.000 3.561 213 S HA -0.231 4.235 4.470 -0.006 0.000 0.318 213 S C 0.967 175.604 174.600 0.061 0.000 1.181 213 S CA 0.829 59.050 58.200 0.035 0.000 0.916 213 S CB -1.662 61.581 63.200 0.072 0.000 0.966 213 S HN 1.845 nan 8.310 nan 0.000 0.550 214 V N 2.686 122.617 119.914 0.029 0.000 2.715 214 V HA 0.478 4.594 4.120 -0.006 0.000 0.299 214 V C 0.540 176.605 176.094 -0.048 0.000 1.054 214 V CA 0.282 62.579 62.300 -0.004 0.000 1.077 214 V CB 1.021 32.796 31.823 -0.081 0.000 0.972 214 V HN 0.784 nan 8.190 nan 0.000 0.484 215 N N 2.408 121.055 118.700 -0.089 0.000 2.902 215 N HA 0.476 5.212 4.740 -0.006 0.000 0.268 215 N C 0.627 176.069 175.510 -0.114 0.000 1.450 215 N CA -0.170 52.841 53.050 -0.065 0.000 0.819 215 N CB 1.234 39.713 38.487 -0.014 0.000 1.540 215 N HN 0.426 nan 8.380 nan 0.000 0.545 216 G N -0.872 107.886 108.800 -0.070 0.000 2.534 216 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.217 216 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.217 216 G C 1.166 176.029 174.900 -0.061 0.000 1.128 216 G CA 0.625 45.677 45.100 -0.081 0.000 0.784 216 G HN 0.530 nan 8.290 nan 0.000 0.542 217 K N 1.757 122.133 120.400 -0.039 0.000 2.098 217 K HA -0.026 4.290 4.320 -0.006 0.000 0.203 217 K C 2.215 178.802 176.600 -0.022 0.000 1.051 217 K CA 1.343 57.617 56.287 -0.021 0.000 0.957 217 K CB -0.224 32.273 32.500 -0.006 0.000 0.738 217 K HN 0.423 nan 8.250 nan 0.000 0.447 218 N N -0.163 118.518 118.700 -0.031 0.000 2.424 218 N HA 0.046 4.783 4.740 -0.006 0.000 0.178 218 N C 1.429 176.918 175.510 -0.036 0.000 1.060 218 N CA 0.977 54.016 53.050 -0.018 0.000 0.901 218 N CB -0.355 38.137 38.487 0.009 0.000 0.979 218 N HN 0.090 nan 8.380 nan 0.000 0.451 219 A N 1.261 124.000 122.820 -0.135 0.000 1.948 219 A HA -0.177 4.140 4.320 -0.006 0.000 0.220 219 A C 2.307 179.936 177.584 0.074 0.000 1.177 219 A CA 1.434 53.321 52.037 -0.250 0.000 0.636 219 A CB -0.743 17.961 19.000 -0.494 0.000 0.815 219 A HN 0.353 nan 8.150 nan 0.000 0.449 220 R N -0.417 120.125 120.500 0.071 0.000 2.075 220 R HA -0.127 4.209 4.340 -0.006 0.000 0.232 220 R C 2.356 178.762 176.300 0.177 0.000 1.126 220 R CA 2.138 58.324 56.100 0.144 0.000 0.963 220 R CB -0.586 29.757 30.300 0.072 0.000 0.858 220 R HN 0.688 nan 8.270 nan 0.000 0.435 221 T N -0.379 114.242 114.554 0.111 0.000 2.821 221 T HA -0.095 4.251 4.350 -0.006 0.000 0.267 221 T C 2.106 176.867 174.700 0.102 0.000 1.046 221 T CA 0.992 63.144 62.100 0.085 0.000 1.139 221 T CB -0.373 68.522 68.868 0.045 0.000 0.871 221 T HN 0.175 nan 8.240 nan 0.000 0.454 222 L N -0.822 120.501 121.223 0.167 0.000 2.083 222 L HA 0.002 4.338 4.340 -0.006 0.000 0.209 222 L C 2.582 179.584 176.870 0.219 0.000 1.083 222 L CA 1.459 56.413 54.840 0.191 0.000 0.752 222 L CB -0.547 41.754 42.059 0.403 0.000 0.899 222 L HN 0.238 nan 8.230 nan 0.000 0.433 223 Y N 0.467 120.917 120.300 0.251 0.000 2.395 223 Y HA -0.135 4.410 4.550 -0.007 0.000 0.293 223 Y C 2.567 178.489 175.900 0.035 0.000 1.123 223 Y CA 0.972 59.144 58.100 0.120 0.000 1.227 223 Y CB -0.001 38.591 38.460 0.219 0.000 1.012 223 Y HN 0.188 nan 8.280 nan 0.000 0.552 224 Q N -0.003 119.836 119.800 0.065 0.000 2.364 224 Q HA -0.138 4.198 4.340 -0.006 0.000 0.209 224 Q C 0.257 176.186 176.000 -0.119 0.000 0.977 224 Q CA 0.533 56.323 55.803 -0.022 0.000 0.885 224 Q CB -0.124 28.633 28.738 0.032 0.000 0.941 224 Q HN 0.436 nan 8.270 nan 0.000 0.464 225 Q N 1.002 120.720 119.800 -0.136 0.000 2.330 225 Q HA -0.037 4.299 4.340 -0.006 0.000 0.279 225 Q C 0.968 176.848 176.000 -0.201 0.000 1.024 225 Q CA 0.319 56.033 55.803 -0.149 0.000 0.900 225 Q CB 0.615 29.261 28.738 -0.152 0.000 1.221 225 Q HN 0.246 nan 8.270 nan 0.000 0.396 226 R N 2.855 123.272 120.500 -0.138 0.000 2.117 226 R HA -0.189 4.147 4.340 -0.006 0.000 0.243 226 R C -0.087 176.149 176.300 -0.107 0.000 1.143 226 R CA 1.714 57.743 56.100 -0.118 0.000 0.968 226 R CB 0.357 30.614 30.300 -0.071 0.000 0.863 226 R HN 0.595 nan 8.270 nan 0.000 0.444 227 D N 0.342 120.698 120.400 -0.073 0.000 2.368 227 D HA 0.089 4.725 4.640 -0.006 0.000 0.218 227 D C -0.515 175.855 176.300 0.117 0.000 1.112 227 D CA 0.040 54.048 54.000 0.015 0.000 0.834 227 D CB 0.880 41.721 40.800 0.069 0.000 0.953 227 D HN -0.015 nan 8.370 nan 0.000 0.505 228 V N 1.649 121.521 119.914 -0.069 0.000 2.383 228 V HA 0.159 4.275 4.120 -0.006 0.000 0.275 228 V C 0.447 176.434 176.094 -0.177 0.000 1.036 228 V CA -0.391 61.865 62.300 -0.073 0.000 0.889 228 V CB 1.233 32.882 31.823 -0.290 0.000 0.985 228 V HN 0.024 nan 8.190 nan 0.000 0.459 229 N N 3.449 122.149 118.700 0.000 0.000 2.338 229 N HA 0.545 5.281 4.740 -0.006 0.000 0.251 229 N C 0.328 175.914 175.510 0.126 0.000 1.199 229 N CA 0.278 53.369 53.050 0.069 0.000 0.879 229 N CB 1.148 39.682 38.487 0.079 0.000 1.159 229 N HN 0.963 nan 8.380 nan 0.000 0.514 230 G N 0.044 108.791 108.800 -0.088 0.000 2.347 230 G HA2 0.093 4.049 3.960 -0.006 0.000 0.341 230 G HA3 0.093 4.049 3.960 -0.006 0.000 0.341 230 G C -1.792 172.749 174.900 -0.599 0.000 1.287 230 G CA -1.121 43.791 45.100 -0.313 0.000 0.984 230 G HN 0.052 nan 8.290 nan 0.000 0.526 231 F N -1.018 119.009 119.950 0.129 0.000 2.603 231 F HA 0.758 5.281 4.527 -0.006 0.000 0.317 231 F C -0.036 175.793 175.800 0.048 0.000 1.066 231 F CA -0.994 57.067 58.000 0.102 0.000 0.941 231 F CB 2.270 41.327 39.000 0.095 0.000 1.291 231 F HN 0.511 nan 8.300 nan 0.000 0.472 232 L N 3.023 124.373 121.223 0.211 0.000 2.294 232 L HA 0.748 5.084 4.340 -0.006 0.000 0.283 232 L C -1.402 175.511 176.870 0.072 0.000 1.015 232 L CA -0.432 54.462 54.840 0.089 0.000 0.831 232 L CB 1.059 43.123 42.059 0.010 0.000 1.217 232 L HN 0.396 nan 8.230 nan 0.000 0.420 233 V N 6.191 126.178 119.914 0.121 0.000 2.347 233 V HA 0.614 4.730 4.120 -0.006 0.000 0.280 233 V C 0.856 176.995 176.094 0.075 0.000 1.021 233 V CA 0.157 62.535 62.300 0.130 0.000 0.847 233 V CB 0.598 32.612 31.823 0.318 0.000 0.990 233 V HN 0.905 nan 8.190 nan 0.000 0.444 234 G N 3.421 112.255 108.800 0.057 0.000 2.542 234 G HA2 0.281 4.237 3.960 -0.006 0.000 0.211 234 G HA3 0.281 4.237 3.960 -0.006 0.000 0.211 234 G C 1.396 176.349 174.900 0.088 0.000 1.702 234 G CA 0.642 45.782 45.100 0.067 0.000 0.935 234 G HN 0.861 nan 8.290 nan 0.000 0.509 235 G N 1.176 110.008 108.800 0.053 0.000 2.719 235 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.219 235 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.219 235 G C 1.976 176.912 174.900 0.059 0.000 1.234 235 G CA 2.393 47.516 45.100 0.039 0.000 0.788 235 G HN 1.040 nan 8.290 nan 0.000 0.619 236 A N 0.364 123.237 122.820 0.088 0.000 2.248 236 A HA 0.195 4.511 4.320 -0.006 0.000 0.210 236 A C 2.439 180.161 177.584 0.230 0.000 1.174 236 A CA 2.019 54.132 52.037 0.126 0.000 0.750 236 A CB -0.449 18.617 19.000 0.110 0.000 0.780 236 A HN 0.937 nan 8.150 nan 0.000 0.478 237 S N -1.505 114.325 115.700 0.215 0.000 2.593 237 S HA 0.160 4.626 4.470 -0.006 0.000 0.217 237 S C 1.012 175.771 174.600 0.266 0.000 0.966 237 S CA 0.236 58.560 58.200 0.207 0.000 0.914 237 S CB -0.090 63.121 63.200 0.019 0.000 0.776 237 S HN 0.188 nan 8.310 nan 0.000 0.523 238 L N 0.965 122.241 121.223 0.088 0.000 2.693 238 L HA 0.505 4.841 4.340 -0.006 0.000 0.235 238 L C 0.490 177.322 176.870 -0.063 0.000 1.127 238 L CA 0.503 55.268 54.840 -0.126 0.000 0.914 238 L CB -0.340 41.584 42.059 -0.224 0.000 1.193 238 L HN 0.318 nan 8.230 nan 0.000 0.502 239 K N -0.329 120.110 120.400 0.065 0.000 2.280 239 K HA 0.458 4.774 4.320 -0.006 0.000 0.234 239 K C -1.848 174.857 176.600 0.176 0.000 1.028 239 K CA -1.731 54.601 56.287 0.074 0.000 0.882 239 K CB 0.638 33.177 32.500 0.066 0.000 1.194 239 K HN -0.362 nan 8.250 nan 0.000 0.458 240 P HA -0.054 nan 4.420 nan 0.000 0.236 240 P C 0.794 178.225 177.300 0.218 0.000 1.177 240 P CA 0.732 63.947 63.100 0.192 0.000 0.773 240 P CB 0.225 31.985 31.700 0.100 0.000 0.878 241 E N -0.613 119.687 120.200 0.168 0.000 2.331 241 E HA -0.199 4.147 4.350 -0.006 0.000 0.199 241 E C 1.392 178.077 176.600 0.141 0.000 1.008 241 E CA 0.450 56.922 56.400 0.120 0.000 0.843 241 E CB -0.517 29.237 29.700 0.091 0.000 0.761 241 E HN 0.153 nan 8.360 nan 0.000 0.507 242 F N 0.225 120.250 119.950 0.124 0.000 2.307 242 F HA -0.173 4.350 4.527 -0.007 0.000 0.301 242 F C 1.745 177.570 175.800 0.041 0.000 1.076 242 F CA 0.881 58.943 58.000 0.104 0.000 1.383 242 F CB 0.022 39.154 39.000 0.220 0.000 1.055 242 F HN -0.111 nan 8.300 nan 0.000 0.526 243 V N 0.122 120.035 119.914 -0.002 0.000 2.548 243 V HA -0.228 3.888 4.120 -0.006 0.000 0.249 243 V C 2.006 178.017 176.094 -0.138 0.000 1.055 243 V CA 1.996 64.250 62.300 -0.076 0.000 1.065 243 V CB -0.564 31.332 31.823 0.121 0.000 0.681 243 V HN 0.247 nan 8.190 nan 0.000 0.462 244 D N 0.059 120.404 120.400 -0.092 0.000 2.144 244 D HA -0.108 4.529 4.640 -0.006 0.000 0.199 244 D C 2.040 178.241 176.300 -0.165 0.000 0.984 244 D CA 1.339 55.285 54.000 -0.090 0.000 0.834 244 D CB -0.015 40.754 40.800 -0.051 0.000 0.955 244 D HN 0.393 nan 8.370 nan 0.000 0.465 245 I N 0.253 120.663 120.570 -0.267 0.000 2.286 245 I HA -0.194 3.972 4.170 -0.006 0.000 0.245 245 I C 2.147 178.036 176.117 -0.379 0.000 1.104 245 I CA 0.408 61.495 61.300 -0.355 0.000 1.397 245 I CB 0.021 37.755 38.000 -0.443 0.000 1.072 245 I HN -0.097 nan 8.210 nan 0.000 0.417 246 I N 0.791 121.040 120.570 -0.534 0.000 2.208 246 I HA -0.301 3.865 4.170 -0.006 0.000 0.245 246 I C 2.334 178.366 176.117 -0.141 0.000 1.097 246 I CA 1.575 62.633 61.300 -0.403 0.000 1.363 246 I CB -0.377 37.358 38.000 -0.442 0.000 1.051 246 I HN 0.084 nan 8.210 nan 0.000 0.413 247 K N 0.512 120.846 120.400 -0.109 0.000 2.288 247 K HA 0.022 4.338 4.320 -0.006 0.000 0.201 247 K C 2.047 178.582 176.600 -0.109 0.000 1.048 247 K CA 1.168 57.441 56.287 -0.024 0.000 0.956 247 K CB -0.227 32.256 32.500 -0.029 0.000 0.746 247 K HN 0.329 nan 8.250 nan 0.000 0.461 248 A N 1.793 124.534 122.820 -0.130 0.000 2.168 248 A HA -0.071 4.245 4.320 -0.006 0.000 0.215 248 A C 1.712 179.124 177.584 -0.286 0.000 1.152 248 A CA 1.237 53.197 52.037 -0.129 0.000 0.716 248 A CB -0.671 18.287 19.000 -0.070 0.000 0.794 248 A HN 0.360 nan 8.150 nan 0.000 0.465 249 T N -0.398 113.930 114.554 -0.377 0.000 3.609 249 T HA 0.323 4.670 4.350 -0.006 0.000 0.245 249 T C 0.232 174.531 174.700 -0.670 0.000 0.980 249 T CA -0.043 61.575 62.100 -0.805 0.000 0.940 249 T CB -0.927 67.720 68.868 -0.369 0.000 1.105 249 T HN 0.738 nan 8.240 nan 0.000 0.627 250 Q N 0.000 119.481 119.800 -0.531 0.000 2.315 250 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 250 Q CA 0.000 55.588 55.803 -0.358 0.000 1.022 250 Q CB 0.000 28.352 28.738 -0.644 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481