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 1ssg_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGYSLTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 P HA 0.222 nan 4.420 nan 0.000 0.262 3 P C -0.800 176.545 177.300 0.075 0.000 1.182 3 P CA 0.203 63.338 63.100 0.058 0.000 0.761 3 P CB 0.069 31.804 31.700 0.058 0.000 0.795 4 R N 2.361 122.911 120.500 0.083 0.000 2.421 4 R HA 0.095 4.434 4.340 -0.000 0.000 0.305 4 R C 0.749 177.132 176.300 0.137 0.000 1.039 4 R CA -0.202 55.959 56.100 0.101 0.000 1.003 4 R CB 0.328 30.686 30.300 0.096 0.000 0.959 4 R HN 0.464 nan 8.270 nan 0.000 0.427 5 K N 4.086 124.576 120.400 0.149 0.000 2.416 5 K HA -0.009 4.311 4.320 -0.000 0.000 0.283 5 K C -0.419 176.329 176.600 0.247 0.000 1.037 5 K CA -0.124 56.277 56.287 0.190 0.000 0.995 5 K CB 0.379 32.987 32.500 0.180 0.000 0.938 5 K HN 0.392 nan 8.250 nan 0.000 0.475 6 F N 4.881 124.888 119.950 0.094 0.000 2.608 6 F HA 0.053 4.580 4.527 -0.001 0.000 0.380 6 F C -0.509 175.373 175.800 0.137 0.000 1.083 6 F CA 0.142 58.190 58.000 0.079 0.000 1.266 6 F CB 0.316 39.335 39.000 0.032 0.000 1.076 6 F HN 0.496 nan 8.300 nan 0.000 0.574 7 F N 6.959 126.569 119.950 -0.567 0.000 2.539 7 F HA 0.564 5.091 4.527 -0.000 0.000 0.328 7 F C -1.820 173.671 175.800 -0.514 0.000 1.148 7 F CA -0.762 57.001 58.000 -0.394 0.000 0.940 7 F CB 1.177 40.034 39.000 -0.238 0.000 1.194 7 F HN 0.093 nan 8.300 nan 0.000 0.438 8 V N 5.598 125.087 119.914 -0.708 0.000 2.407 8 V HA 0.690 4.810 4.120 -0.000 0.000 0.291 8 V C 0.190 176.026 176.094 -0.431 0.000 1.018 8 V CA -0.625 61.438 62.300 -0.396 0.000 0.842 8 V CB 1.362 33.042 31.823 -0.239 0.000 0.996 8 V HN 0.948 nan 8.190 nan 0.000 0.426 9 G N 2.660 111.341 108.800 -0.198 0.000 2.388 9 G HA2 0.623 4.583 3.960 -0.000 0.000 0.330 9 G HA3 0.623 4.583 3.960 -0.000 0.000 0.330 9 G C -0.086 174.857 174.900 0.072 0.000 1.142 9 G CA -0.512 44.507 45.100 -0.135 0.000 0.908 9 G HN 0.975 nan 8.290 nan 0.000 0.473 10 G N 0.442 109.210 108.800 -0.054 0.000 2.437 10 G HA2 0.401 4.361 3.960 -0.000 0.000 0.315 10 G HA3 0.401 4.361 3.960 -0.000 0.000 0.315 10 G C -0.649 174.045 174.900 -0.343 0.000 1.210 10 G CA -0.615 44.281 45.100 -0.339 0.000 0.943 10 G HN 0.586 nan 8.290 nan 0.000 0.471 11 N N 2.313 120.905 118.700 -0.180 0.000 2.485 11 N HA 0.191 4.931 4.740 -0.000 0.000 0.243 11 N C 0.578 176.084 175.510 -0.007 0.000 0.987 11 N CA -1.076 51.879 53.050 -0.159 0.000 0.940 11 N CB 0.596 39.032 38.487 -0.084 0.000 1.122 11 N HN 0.481 nan 8.380 nan 0.000 0.509 12 W N 3.693 124.913 121.300 -0.134 0.000 2.678 12 W HA 0.145 4.805 4.660 0.000 0.000 0.256 12 W C 0.943 177.412 176.519 -0.083 0.000 1.280 12 W CA -0.210 57.066 57.345 -0.114 0.000 1.345 12 W CB -0.636 28.774 29.460 -0.084 0.000 1.118 12 W HN 0.546 nan 8.180 nan 0.000 0.629 13 K N -1.068 119.392 120.400 0.100 0.000 1.898 13 K HA -0.334 3.986 4.320 -0.000 0.000 0.256 13 K C 0.346 176.993 176.600 0.078 0.000 1.652 13 K CA 1.253 57.553 56.287 0.022 0.000 0.589 13 K CB -1.603 30.893 32.500 -0.008 0.000 0.785 13 K HN 0.034 nan 8.250 nan 0.000 0.824 14 M N 2.706 122.341 119.600 0.058 0.000 3.117 14 M HA 0.142 4.621 4.480 -0.000 0.000 0.292 14 M C -1.083 175.262 176.300 0.075 0.000 1.357 14 M CA 0.059 55.401 55.300 0.070 0.000 1.463 14 M CB -0.323 32.308 32.600 0.051 0.000 1.105 14 M HN 0.326 nan 8.290 nan 0.000 0.553 15 N N 1.696 120.458 118.700 0.103 0.000 2.484 15 N HA 0.671 5.411 4.740 -0.000 0.000 0.269 15 N C -0.864 174.663 175.510 0.028 0.000 1.237 15 N CA -0.002 53.077 53.050 0.049 0.000 0.838 15 N CB 2.281 40.775 38.487 0.010 0.000 1.593 15 N HN 0.703 nan 8.380 nan 0.000 0.485 16 G N 1.081 109.851 108.800 -0.050 0.000 2.690 16 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 16 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 16 G C -1.338 173.482 174.900 -0.133 0.000 1.277 16 G CA -0.338 44.671 45.100 -0.152 0.000 0.799 16 G HN 0.851 nan 8.290 nan 0.000 0.613 17 D N -0.690 119.555 120.400 -0.259 0.000 2.687 17 D HA 0.591 5.230 4.640 -0.000 0.000 0.264 17 D C 1.257 177.186 176.300 -0.619 0.000 1.091 17 D CA -0.746 53.043 54.000 -0.351 0.000 1.123 17 D CB 0.790 41.522 40.800 -0.114 0.000 1.407 17 D HN 0.416 nan 8.370 nan 0.000 0.591 18 K N -0.680 119.348 120.400 -0.620 0.000 2.152 18 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 18 K C 1.697 178.051 176.600 -0.410 0.000 1.048 18 K CA 1.368 57.175 56.287 -0.800 0.000 0.933 18 K CB -0.051 32.063 32.500 -0.643 0.000 0.721 18 K HN 0.502 nan 8.250 nan 0.000 0.447 19 K N 0.271 120.524 120.400 -0.245 0.000 2.137 19 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 19 K C 2.087 178.617 176.600 -0.117 0.000 1.052 19 K CA 1.461 57.673 56.287 -0.124 0.000 0.961 19 K CB -0.038 32.404 32.500 -0.096 0.000 0.741 19 K HN 0.027 nan 8.250 nan 0.000 0.452 20 S N 0.421 116.018 115.700 -0.171 0.000 2.377 20 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 20 S C 1.930 176.403 174.600 -0.211 0.000 1.030 20 S CA 0.450 58.548 58.200 -0.170 0.000 0.970 20 S CB -0.223 62.871 63.200 -0.178 0.000 0.830 20 S HN 0.220 nan 8.310 nan 0.000 0.473 21 L N 2.285 123.347 121.223 -0.269 0.000 2.156 21 L HA 0.267 4.607 4.340 -0.000 0.000 0.208 21 L C 2.753 179.593 176.870 -0.050 0.000 1.095 21 L CA 1.454 56.112 54.840 -0.304 0.000 0.770 21 L CB -1.749 40.109 42.059 -0.334 0.000 0.914 21 L HN 0.519 nan 8.230 nan 0.000 0.439 22 G N -0.957 107.909 108.800 0.110 0.000 2.442 22 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.219 22 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.219 22 G C 1.543 176.482 174.900 0.064 0.000 1.141 22 G CA 0.651 45.862 45.100 0.184 0.000 0.763 22 G HN 0.436 nan 8.290 nan 0.000 0.554 23 E N -0.313 119.890 120.200 0.006 0.000 2.107 23 E HA 0.029 4.378 4.350 -0.000 0.000 0.191 23 E C 2.390 179.001 176.600 0.018 0.000 0.982 23 E CA 0.316 56.726 56.400 0.016 0.000 0.809 23 E CB -0.129 29.556 29.700 -0.025 0.000 0.756 23 E HN 0.413 nan 8.360 nan 0.000 0.459 24 L N 1.031 122.209 121.223 -0.074 0.000 1.994 24 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 24 L C 2.291 179.153 176.870 -0.014 0.000 1.071 24 L CA 1.371 56.146 54.840 -0.108 0.000 0.745 24 L CB -0.140 41.723 42.059 -0.328 0.000 0.892 24 L HN 0.136 nan 8.230 nan 0.000 0.431 25 I N -0.678 119.894 120.570 0.003 0.000 2.264 25 I HA -0.370 3.800 4.170 -0.000 0.000 0.248 25 I C 2.479 178.643 176.117 0.079 0.000 1.111 25 I CA 1.607 62.953 61.300 0.077 0.000 1.382 25 I CB -0.396 37.641 38.000 0.062 0.000 1.060 25 I HN 0.459 nan 8.210 nan 0.000 0.418 26 H N 0.452 119.520 119.070 -0.003 0.000 2.357 26 H HA -0.127 4.428 4.556 -0.001 0.000 0.301 26 H C 2.228 177.561 175.328 0.009 0.000 1.082 26 H CA 2.160 58.208 56.048 -0.001 0.000 1.342 26 H CB -0.117 29.642 29.762 -0.005 0.000 1.389 26 H HN 0.104 nan 8.280 nan 0.000 0.511 27 T N 1.319 115.861 114.554 -0.021 0.000 2.652 27 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 27 T C 2.233 176.899 174.700 -0.056 0.000 1.039 27 T CA 1.332 63.399 62.100 -0.056 0.000 1.153 27 T CB -0.477 68.402 68.868 0.018 0.000 0.863 27 T HN 0.252 nan 8.240 nan 0.000 0.428 28 L N 1.235 122.465 121.223 0.013 0.000 2.043 28 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 28 L C 2.381 179.251 176.870 0.001 0.000 1.075 28 L CA 1.529 56.401 54.840 0.052 0.000 0.752 28 L CB -0.613 41.532 42.059 0.143 0.000 0.891 28 L HN 0.286 nan 8.230 nan 0.000 0.432 29 N N -0.005 118.674 118.700 -0.034 0.000 2.289 29 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 29 N C 1.575 177.030 175.510 -0.091 0.000 1.016 29 N CA 1.424 54.440 53.050 -0.056 0.000 0.872 29 N CB -0.325 38.123 38.487 -0.064 0.000 0.973 29 N HN 0.390 nan 8.380 nan 0.000 0.433 30 G N -0.928 107.783 108.800 -0.147 0.000 2.986 30 G HA2 0.334 4.293 3.960 -0.000 0.000 0.213 30 G HA3 0.334 4.293 3.960 -0.000 0.000 0.213 30 G C 0.337 175.189 174.900 -0.078 0.000 1.156 30 G CA 0.249 45.268 45.100 -0.135 0.000 0.763 30 G HN 0.397 nan 8.290 nan 0.000 0.547 31 A N 0.707 123.492 122.820 -0.058 0.000 2.462 31 A HA 0.450 4.770 4.320 -0.000 0.000 0.243 31 A C 0.287 177.852 177.584 -0.031 0.000 1.076 31 A CA -0.175 51.841 52.037 -0.035 0.000 0.773 31 A CB 0.243 19.232 19.000 -0.018 0.000 1.010 31 A HN 0.296 nan 8.150 nan 0.000 0.493 32 K N 1.688 122.072 120.400 -0.027 0.000 2.363 32 K HA 0.367 4.687 4.320 -0.000 0.000 0.289 32 K C -0.992 175.592 176.600 -0.027 0.000 1.063 32 K CA 0.549 56.820 56.287 -0.026 0.000 0.967 32 K CB 0.046 32.532 32.500 -0.023 0.000 0.987 32 K HN 0.542 nan 8.250 nan 0.000 0.473 33 L N 1.618 122.823 121.223 -0.029 0.000 2.381 33 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 33 L C -0.092 176.760 176.870 -0.030 0.000 0.997 33 L CA -1.079 53.745 54.840 -0.027 0.000 0.818 33 L CB 2.108 44.149 42.059 -0.030 0.000 1.310 33 L HN 0.493 nan 8.230 nan 0.000 0.416 34 S N 0.558 116.245 115.700 -0.020 0.000 2.531 34 S HA 0.253 4.722 4.470 -0.000 0.000 0.279 34 S C 1.079 175.674 174.600 -0.009 0.000 1.305 34 S CA -0.178 57.991 58.200 -0.052 0.000 1.058 34 S CB 1.566 64.730 63.200 -0.059 0.000 0.899 34 S HN 0.765 nan 8.310 nan 0.000 0.493 35 A N 2.217 125.023 122.820 -0.024 0.000 2.019 35 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 35 A C 1.664 179.273 177.584 0.043 0.000 1.164 35 A CA 1.413 53.453 52.037 0.006 0.000 0.644 35 A CB -0.781 18.217 19.000 -0.002 0.000 0.805 35 A HN 0.806 nan 8.150 nan 0.000 0.449 36 D N -0.248 120.185 120.400 0.055 0.000 2.220 36 D HA -0.089 4.550 4.640 -0.000 0.000 0.198 36 D C 0.427 176.833 176.300 0.178 0.000 1.001 36 D CA 1.510 55.587 54.000 0.129 0.000 0.875 36 D CB -0.193 40.732 40.800 0.208 0.000 0.921 36 D HN 0.382 nan 8.370 nan 0.000 0.454 37 T N 0.229 114.882 114.554 0.165 0.000 2.806 37 T HA 0.181 4.531 4.350 -0.000 0.000 0.290 37 T C -0.050 174.670 174.700 0.033 0.000 0.966 37 T CA -0.531 61.667 62.100 0.164 0.000 1.060 37 T CB 1.641 70.613 68.868 0.173 0.000 0.927 37 T HN -0.016 nan 8.240 nan 0.000 0.485 38 E N 3.281 123.468 120.200 -0.021 0.000 2.044 38 E HA 0.383 4.732 4.350 -0.000 0.000 0.282 38 E C -0.963 175.373 176.600 -0.440 0.000 1.031 38 E CA -0.503 55.832 56.400 -0.109 0.000 0.824 38 E CB 0.444 30.192 29.700 0.080 0.000 1.076 38 E HN 0.316 nan 8.360 nan 0.000 0.395 39 V N 4.699 124.425 119.914 -0.314 0.000 2.483 39 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 39 V C -0.234 175.653 176.094 -0.345 0.000 1.035 39 V CA -0.731 61.365 62.300 -0.341 0.000 0.896 39 V CB 1.732 33.468 31.823 -0.145 0.000 0.986 39 V HN 0.456 nan 8.190 nan 0.000 0.447 40 V N 2.815 122.483 119.914 -0.410 0.000 2.808 40 V HA 0.413 4.533 4.120 -0.000 0.000 0.308 40 V C -0.687 175.242 176.094 -0.276 0.000 1.099 40 V CA -0.473 61.599 62.300 -0.379 0.000 0.920 40 V CB 2.145 33.559 31.823 -0.682 0.000 1.014 40 V HN 0.984 nan 8.190 nan 0.000 0.425 41 C N 3.280 122.408 119.300 -0.287 0.000 2.319 41 C HA 0.734 5.194 4.460 -0.000 0.000 0.323 41 C C 0.928 175.518 174.990 -0.668 0.000 1.277 41 C CA -0.803 57.902 59.018 -0.522 0.000 1.517 41 C CB 0.760 28.200 27.740 -0.500 0.000 2.206 41 C HN 1.090 nan 8.230 nan 0.000 0.486 42 G N 2.549 110.903 108.800 -0.744 0.000 2.393 42 G HA2 0.548 4.508 3.960 -0.000 0.000 0.311 42 G HA3 0.548 4.508 3.960 -0.000 0.000 0.311 42 G C -0.023 174.459 174.900 -0.696 0.000 1.067 42 G CA 0.060 44.833 45.100 -0.546 0.000 1.000 42 G HN 1.116 nan 8.290 nan 0.000 0.422 43 A N 4.854 127.375 122.820 -0.497 0.000 2.303 43 A HA 0.867 5.186 4.320 -0.000 0.000 0.317 43 A C -2.329 175.301 177.584 0.076 0.000 1.149 43 A CA -1.638 50.300 52.037 -0.165 0.000 0.822 43 A CB 1.103 20.099 19.000 -0.007 0.000 1.131 43 A HN 0.485 nan 8.150 nan 0.000 0.493 44 P HA -0.017 nan 4.420 nan 0.000 0.265 44 P C 1.110 178.463 177.300 0.087 0.000 1.187 44 P CA 0.739 63.934 63.100 0.158 0.000 0.766 44 P CB 0.663 32.516 31.700 0.256 0.000 0.820 45 S N 3.546 119.245 115.700 -0.002 0.000 2.365 45 S HA -0.251 4.218 4.470 -0.000 0.000 0.225 45 S C 1.852 176.425 174.600 -0.045 0.000 1.039 45 S CA 1.241 59.427 58.200 -0.023 0.000 1.033 45 S CB -1.472 61.697 63.200 -0.053 0.000 0.887 45 S HN 0.504 nan 8.310 nan 0.000 0.447 46 I N -0.018 120.463 120.570 -0.148 0.000 2.657 46 I HA -0.139 4.031 4.170 -0.000 0.000 0.261 46 I C 0.878 176.794 176.117 -0.334 0.000 1.212 46 I CA 1.265 62.390 61.300 -0.291 0.000 1.453 46 I CB -0.005 37.710 38.000 -0.474 0.000 1.092 46 I HN 0.371 nan 8.210 nan 0.000 0.452 47 Y N -1.252 119.104 120.300 0.093 0.000 2.612 47 Y HA 0.214 4.764 4.550 -0.000 0.000 0.250 47 Y C 1.682 177.725 175.900 0.239 0.000 1.175 47 Y CA -0.544 57.665 58.100 0.181 0.000 1.205 47 Y CB 0.278 38.876 38.460 0.230 0.000 1.201 47 Y HN 0.002 nan 8.280 nan 0.000 0.532 48 L N 0.095 121.460 121.223 0.236 0.000 2.046 48 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 48 L C 2.254 179.223 176.870 0.164 0.000 1.077 48 L CA 1.625 56.563 54.840 0.164 0.000 0.747 48 L CB -0.173 41.933 42.059 0.079 0.000 0.896 48 L HN 0.276 nan 8.230 nan 0.000 0.432 49 D N -0.260 120.241 120.400 0.168 0.000 2.117 49 D HA -0.252 4.388 4.640 -0.000 0.000 0.198 49 D C 2.051 178.466 176.300 0.192 0.000 0.982 49 D CA 1.150 55.238 54.000 0.146 0.000 0.828 49 D CB -0.036 40.841 40.800 0.129 0.000 0.967 49 D HN 0.262 nan 8.370 nan 0.000 0.464 50 F N 1.145 121.172 119.950 0.128 0.000 2.102 50 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 50 F C 2.157 178.037 175.800 0.133 0.000 1.105 50 F CA 2.051 60.132 58.000 0.134 0.000 1.239 50 F CB -0.371 38.741 39.000 0.186 0.000 0.991 50 F HN -0.005 nan 8.300 nan 0.000 0.474 51 A N 0.545 123.458 122.820 0.154 0.000 1.902 51 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 51 A C 2.165 179.733 177.584 -0.027 0.000 1.181 51 A CA 1.908 53.981 52.037 0.061 0.000 0.623 51 A CB -0.826 18.329 19.000 0.259 0.000 0.818 51 A HN 0.446 nan 8.150 nan 0.000 0.443 52 R N -0.169 120.339 120.500 0.014 0.000 2.092 52 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 52 R C 2.192 178.478 176.300 -0.025 0.000 1.119 52 R CA 2.053 58.157 56.100 0.007 0.000 0.970 52 R CB -0.715 29.604 30.300 0.032 0.000 0.864 52 R HN 0.668 nan 8.270 nan 0.000 0.440 53 Q N -0.390 119.380 119.800 -0.051 0.000 2.084 53 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 53 Q C 1.547 177.483 176.000 -0.106 0.000 0.978 53 Q CA 1.744 57.509 55.803 -0.064 0.000 0.844 53 Q CB 0.108 28.811 28.738 -0.058 0.000 0.898 53 Q HN 0.148 nan 8.270 nan 0.000 0.426 54 K N -0.060 120.212 120.400 -0.212 0.000 2.166 54 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 54 K C 0.688 177.237 176.600 -0.086 0.000 1.052 54 K CA 0.186 56.354 56.287 -0.198 0.000 0.969 54 K CB -0.087 32.173 32.500 -0.400 0.000 0.761 54 K HN 0.189 nan 8.250 nan 0.000 0.459 55 L N 2.773 123.962 121.223 -0.057 0.000 2.514 55 L HA -0.032 4.308 4.340 -0.000 0.000 0.280 55 L C 0.875 177.748 176.870 0.005 0.000 1.223 55 L CA 0.043 54.886 54.840 0.005 0.000 0.864 55 L CB 0.186 42.268 42.059 0.039 0.000 1.118 55 L HN 0.198 nan 8.230 nan 0.000 0.494 56 D N 1.740 122.148 120.400 0.014 0.000 2.506 56 D HA -0.052 4.587 4.640 -0.000 0.000 0.234 56 D C 0.751 177.063 176.300 0.020 0.000 1.143 56 D CA 0.487 54.495 54.000 0.013 0.000 0.871 56 D CB 1.353 42.160 40.800 0.012 0.000 1.190 56 D HN 0.691 nan 8.370 nan 0.000 0.459 57 A N 4.726 127.558 122.820 0.020 0.000 2.024 57 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 57 A C 1.880 179.487 177.584 0.038 0.000 1.164 57 A CA 1.265 53.319 52.037 0.028 0.000 0.643 57 A CB -0.127 18.888 19.000 0.024 0.000 0.806 57 A HN 0.649 nan 8.150 nan 0.000 0.451 58 K N -0.756 119.664 120.400 0.033 0.000 2.486 58 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 58 K C -0.283 176.340 176.600 0.038 0.000 1.033 58 K CA 0.300 56.609 56.287 0.037 0.000 1.004 58 K CB -0.036 32.480 32.500 0.026 0.000 0.798 58 K HN 0.499 nan 8.250 nan 0.000 0.495 59 I N 0.812 121.403 120.570 0.035 0.000 2.377 59 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 59 I C 0.633 176.774 176.117 0.040 0.000 0.987 59 I CA -0.855 60.461 61.300 0.026 0.000 1.185 59 I CB 1.745 39.765 38.000 0.033 0.000 1.341 59 I HN -0.055 nan 8.210 nan 0.000 0.455 60 G N 4.790 113.610 108.800 0.032 0.000 2.504 60 G HA2 0.565 4.524 3.960 -0.000 0.000 0.288 60 G HA3 0.565 4.524 3.960 -0.000 0.000 0.288 60 G C -0.785 174.136 174.900 0.034 0.000 1.182 60 G CA -0.297 44.869 45.100 0.111 0.000 0.894 60 G HN 0.361 nan 8.290 nan 0.000 0.521 61 V N 0.129 120.107 119.914 0.108 0.000 2.588 61 V HA 0.717 4.836 4.120 -0.000 0.000 0.304 61 V C 0.132 176.280 176.094 0.089 0.000 1.042 61 V CA -0.682 61.624 62.300 0.011 0.000 0.877 61 V CB 1.387 33.217 31.823 0.011 0.000 0.996 61 V HN 1.152 nan 8.190 nan 0.000 0.425 62 A N 3.418 126.227 122.820 -0.019 0.000 2.355 62 A HA 0.944 5.263 4.320 -0.000 0.000 0.317 62 A C 0.088 177.656 177.584 -0.027 0.000 1.094 62 A CA -0.283 51.788 52.037 0.056 0.000 0.764 62 A CB 1.494 20.518 19.000 0.039 0.000 1.230 62 A HN 1.386 nan 8.150 nan 0.000 0.448 63 A N 1.045 123.875 122.820 0.016 0.000 2.407 63 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 63 A C 0.669 178.237 177.584 -0.028 0.000 1.082 63 A CA -0.107 51.923 52.037 -0.013 0.000 0.785 63 A CB 0.065 19.064 19.000 -0.002 0.000 1.020 63 A HN 0.900 nan 8.150 nan 0.000 0.489 64 Q N -0.097 119.671 119.800 -0.052 0.000 2.451 64 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 64 Q C -0.125 175.845 176.000 -0.050 0.000 0.947 64 Q CA 0.580 56.342 55.803 -0.068 0.000 0.937 64 Q CB 0.123 28.806 28.738 -0.091 0.000 1.025 64 Q HN 0.739 nan 8.270 nan 0.000 0.511 65 N N -1.069 117.607 118.700 -0.040 0.000 3.265 65 N HA 0.245 4.985 4.740 -0.000 0.000 0.235 65 N C -1.862 173.626 175.510 -0.036 0.000 1.343 65 N CA -0.565 52.463 53.050 -0.036 0.000 0.904 65 N CB 1.129 39.579 38.487 -0.062 0.000 1.492 65 N HN 0.121 nan 8.380 nan 0.000 0.504 66 C N -0.688 118.592 119.300 -0.033 0.000 3.314 66 C HA 0.762 5.222 4.460 -0.000 0.000 0.344 66 C C -1.259 173.728 174.990 -0.006 0.000 1.461 66 C CA -0.847 58.150 59.018 -0.035 0.000 1.249 66 C CB 0.361 28.064 27.740 -0.061 0.000 1.632 66 C HN 0.694 nan 8.230 nan 0.000 0.452 67 Y N 1.361 121.528 120.300 -0.221 0.000 2.654 67 Y HA 0.627 5.176 4.550 -0.000 0.000 0.328 67 Y C 1.357 177.025 175.900 -0.388 0.000 1.174 67 Y CA -0.739 57.191 58.100 -0.283 0.000 1.293 67 Y CB 1.326 39.596 38.460 -0.317 0.000 1.464 67 Y HN 0.846 nan 8.280 nan 0.000 0.559 68 K N 0.799 120.601 120.400 -0.997 0.000 2.397 68 K HA 0.426 4.746 4.320 -0.000 0.000 0.202 68 K C -1.093 175.243 176.600 -0.439 0.000 1.022 68 K CA 0.214 56.056 56.287 -0.743 0.000 1.141 68 K CB -0.185 31.909 32.500 -0.678 0.000 0.857 68 K HN 0.251 nan 8.250 nan 0.000 0.514 69 V N -3.511 116.133 119.914 -0.449 0.000 3.114 69 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 69 V C -2.608 173.554 176.094 0.114 0.000 1.168 69 V CA -2.128 60.215 62.300 0.072 0.000 1.015 69 V CB 1.992 33.853 31.823 0.063 0.000 1.050 69 V HN -0.237 nan 8.190 nan 0.000 0.433 70 P HA 0.064 nan 4.420 nan 0.000 0.219 70 P C -0.183 177.191 177.300 0.123 0.000 1.150 70 P CA 1.238 64.446 63.100 0.180 0.000 0.814 70 P CB 0.050 31.842 31.700 0.154 0.000 0.787 71 K N -3.458 117.034 120.400 0.154 0.000 2.578 71 K HA 0.701 5.021 4.320 -0.000 0.000 0.287 71 K C -0.792 175.961 176.600 0.255 0.000 1.010 71 K CA -0.961 55.424 56.287 0.164 0.000 0.889 71 K CB 1.294 33.858 32.500 0.107 0.000 1.514 71 K HN 0.024 nan 8.250 nan 0.000 0.424 72 G N -0.594 108.353 108.800 0.245 0.000 2.361 72 G HA2 0.363 4.322 3.960 -0.000 0.000 0.305 72 G HA3 0.363 4.322 3.960 -0.000 0.000 0.305 72 G C -1.360 173.550 174.900 0.017 0.000 1.367 72 G CA -0.558 44.677 45.100 0.225 0.000 0.951 72 G HN 0.904 nan 8.290 nan 0.000 0.615 73 A N 0.067 122.678 122.820 -0.349 0.000 3.051 73 A HA 0.577 4.897 4.320 -0.000 0.000 0.275 73 A C -0.411 176.597 177.584 -0.961 0.000 1.900 73 A CA 0.343 52.076 52.037 -0.507 0.000 1.496 73 A CB -1.303 17.439 19.000 -0.429 0.000 1.013 73 A HN 1.091 nan 8.150 nan 0.000 0.611 74 F N 0.390 120.298 119.950 -0.070 0.000 2.646 74 F HA 0.176 4.703 4.527 -0.000 0.000 0.336 74 F C 0.678 176.385 175.800 -0.156 0.000 1.437 74 F CA -0.621 57.280 58.000 -0.165 0.000 1.142 74 F CB 0.399 39.219 39.000 -0.301 0.000 1.530 74 F HN 0.157 nan 8.300 nan 0.000 0.591 75 T N 1.132 115.664 114.554 -0.037 0.000 2.849 75 T HA 0.305 4.654 4.350 -0.000 0.000 0.289 75 T C 1.204 175.875 174.700 -0.049 0.000 1.010 75 T CA 1.845 63.920 62.100 -0.041 0.000 1.161 75 T CB 0.368 69.204 68.868 -0.054 0.000 0.989 75 T HN 1.013 nan 8.240 nan 0.000 0.523 76 G N 2.873 111.642 108.800 -0.052 0.000 2.213 76 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.226 76 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.226 76 G C -0.043 174.802 174.900 -0.091 0.000 0.992 76 G CA -0.377 44.679 45.100 -0.073 0.000 0.632 76 G HN 0.634 nan 8.290 nan 0.000 0.511 77 E N 0.535 120.682 120.200 -0.088 0.000 2.248 77 E HA 0.677 5.027 4.350 -0.000 0.000 0.272 77 E C 0.554 177.125 176.600 -0.048 0.000 1.008 77 E CA -0.333 56.003 56.400 -0.107 0.000 0.856 77 E CB 1.984 31.550 29.700 -0.223 0.000 1.120 77 E HN 0.782 nan 8.360 nan 0.000 0.397 78 I N -2.107 118.438 120.570 -0.041 0.000 2.846 78 I HA 0.582 4.752 4.170 -0.000 0.000 0.307 78 I C -0.068 176.039 176.117 -0.016 0.000 1.053 78 I CA -0.888 60.400 61.300 -0.020 0.000 1.050 78 I CB 2.144 40.128 38.000 -0.027 0.000 1.239 78 I HN 0.361 nan 8.210 nan 0.000 0.439 79 S N 1.863 117.553 115.700 -0.016 0.000 2.607 79 S HA 0.636 5.106 4.470 -0.000 0.000 0.303 79 S C -2.243 172.328 174.600 -0.048 0.000 1.086 79 S CA -1.472 56.695 58.200 -0.055 0.000 0.995 79 S CB 1.782 64.967 63.200 -0.025 0.000 1.084 79 S HN 0.542 nan 8.310 nan 0.000 0.507 80 P HA -0.084 nan 4.420 nan 0.000 0.217 80 P C 1.513 178.824 177.300 0.017 0.000 1.148 80 P CA 1.995 65.083 63.100 -0.020 0.000 0.828 80 P CB -0.208 31.499 31.700 0.012 0.000 0.783 81 A N -1.126 121.720 122.820 0.043 0.000 1.933 81 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 81 A C 2.149 179.747 177.584 0.024 0.000 1.175 81 A CA 1.888 53.950 52.037 0.042 0.000 0.628 81 A CB -1.325 17.709 19.000 0.056 0.000 0.814 81 A HN 0.141 nan 8.150 nan 0.000 0.444 82 M N -0.960 118.650 119.600 0.018 0.000 2.156 82 M HA 0.003 4.482 4.480 -0.000 0.000 0.264 82 M C 2.070 178.377 176.300 0.013 0.000 1.067 82 M CA 1.269 56.578 55.300 0.015 0.000 1.131 82 M CB -0.469 32.138 32.600 0.011 0.000 1.368 82 M HN 0.350 nan 8.290 nan 0.000 0.416 83 I N 0.421 120.995 120.570 0.007 0.000 2.163 83 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 83 I C 2.386 178.510 176.117 0.011 0.000 1.085 83 I CA 1.508 62.814 61.300 0.010 0.000 1.347 83 I CB -0.408 37.595 38.000 0.005 0.000 1.044 83 I HN 0.250 nan 8.210 nan 0.000 0.408 84 K N 0.371 120.774 120.400 0.005 0.000 2.074 84 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 84 K C 1.782 178.387 176.600 0.008 0.000 1.048 84 K CA 2.134 58.421 56.287 0.001 0.000 0.926 84 K CB -0.294 32.204 32.500 -0.004 0.000 0.713 84 K HN 0.238 nan 8.250 nan 0.000 0.444 85 D N 0.741 121.148 120.400 0.013 0.000 2.221 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 85 D C 1.153 177.465 176.300 0.020 0.000 0.982 85 D CA 0.908 54.917 54.000 0.016 0.000 0.857 85 D CB 0.108 40.918 40.800 0.017 0.000 0.934 85 D HN 0.295 nan 8.370 nan 0.000 0.475 86 I N -4.015 116.570 120.570 0.024 0.000 3.914 86 I HA 0.525 4.695 4.170 -0.000 0.000 0.333 86 I C 1.346 177.483 176.117 0.032 0.000 1.449 86 I CA 0.123 61.443 61.300 0.033 0.000 1.135 86 I CB 0.362 38.388 38.000 0.043 0.000 1.073 86 I HN 0.004 nan 8.210 nan 0.000 0.401 87 G N 0.485 109.300 108.800 0.024 0.000 2.141 87 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.242 87 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.242 87 G C 0.394 175.312 174.900 0.030 0.000 0.982 87 G CA -0.041 45.072 45.100 0.023 0.000 0.662 87 G HN 0.997 nan 8.290 nan 0.000 0.527 88 A N -0.416 122.424 122.820 0.034 0.000 2.286 88 A HA 0.924 5.244 4.320 -0.000 0.000 0.286 88 A C 1.028 178.632 177.584 0.034 0.000 1.097 88 A CA 0.616 52.684 52.037 0.053 0.000 0.821 88 A CB 1.346 20.380 19.000 0.057 0.000 1.076 88 A HN 1.811 nan 8.150 nan 0.000 0.490 89 A N 0.298 123.151 122.820 0.054 0.000 2.603 89 A HA 0.504 4.824 4.320 -0.000 0.000 0.277 89 A C -0.560 176.876 177.584 -0.247 0.000 1.158 89 A CA -0.237 51.741 52.037 -0.099 0.000 0.962 89 A CB 0.051 18.961 19.000 -0.151 0.000 1.189 89 A HN 0.725 nan 8.150 nan 0.000 0.552 90 W N -2.258 119.043 121.300 0.001 0.000 3.033 90 W HA 0.595 5.255 4.660 -0.000 0.000 0.336 90 W C -0.845 175.665 176.519 -0.016 0.000 1.173 90 W CA -0.722 56.626 57.345 0.005 0.000 1.185 90 W CB 1.980 31.459 29.460 0.032 0.000 1.425 90 W HN 0.019 nan 8.180 nan 0.000 0.536 91 V N 4.116 124.196 119.914 0.277 0.000 2.760 91 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 91 V C -0.989 175.197 176.094 0.153 0.000 1.077 91 V CA -1.035 61.353 62.300 0.147 0.000 0.910 91 V CB 1.693 33.549 31.823 0.055 0.000 1.008 91 V HN 0.467 nan 8.190 nan 0.000 0.424 92 I N 7.267 127.890 120.570 0.088 0.000 2.352 92 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 92 I C -0.340 175.808 176.117 0.052 0.000 1.036 92 I CA 0.097 61.440 61.300 0.072 0.000 1.336 92 I CB 0.846 38.873 38.000 0.046 0.000 1.407 92 I HN 0.393 nan 8.210 nan 0.000 0.497 93 L N 5.051 126.303 121.223 0.049 0.000 2.354 93 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 93 L C 0.994 177.879 176.870 0.026 0.000 1.008 93 L CA -0.751 54.104 54.840 0.025 0.000 0.819 93 L CB 1.859 43.916 42.059 -0.003 0.000 1.339 93 L HN 0.819 nan 8.230 nan 0.000 0.420 94 G N 0.032 108.843 108.800 0.018 0.000 2.168 94 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 94 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 94 G C 0.403 175.307 174.900 0.007 0.000 0.997 94 G CA 0.296 45.394 45.100 -0.003 0.000 0.708 94 G HN 0.808 nan 8.290 nan 0.000 0.520 95 H N 0.777 119.831 119.070 -0.026 0.000 2.998 95 H HA 0.203 4.759 4.556 -0.000 0.000 0.353 95 H C 1.903 177.216 175.328 -0.025 0.000 1.099 95 H CA 1.168 57.203 56.048 -0.021 0.000 1.393 95 H CB 0.951 30.709 29.762 -0.005 0.000 1.343 95 H HN 0.263 nan 8.280 nan 0.000 0.609 96 S N 2.810 118.294 115.700 -0.361 0.000 2.383 96 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 96 S C 1.646 176.331 174.600 0.142 0.000 1.030 96 S CA 1.808 59.962 58.200 -0.078 0.000 1.002 96 S CB -0.060 63.081 63.200 -0.097 0.000 0.829 96 S HN 0.761 nan 8.310 nan 0.000 0.467 97 E N 0.129 120.562 120.200 0.388 0.000 2.106 97 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 97 E C 2.499 179.277 176.600 0.297 0.000 0.984 97 E CA 0.780 57.363 56.400 0.306 0.000 0.806 97 E CB -0.021 29.866 29.700 0.311 0.000 0.750 97 E HN 0.252 nan 8.360 nan 0.000 0.458 98 R N 0.763 121.434 120.500 0.284 0.000 2.080 98 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 98 R C 2.178 178.542 176.300 0.106 0.000 1.137 98 R CA 1.343 57.585 56.100 0.237 0.000 0.943 98 R CB -0.679 29.695 30.300 0.124 0.000 0.846 98 R HN 0.152 nan 8.270 nan 0.000 0.431 99 R N -0.955 119.498 120.500 -0.079 0.000 2.073 99 R HA -0.108 4.231 4.340 -0.000 0.000 0.234 99 R C 1.944 178.082 176.300 -0.270 0.000 1.134 99 R CA 1.885 57.799 56.100 -0.310 0.000 0.952 99 R CB -0.244 29.605 30.300 -0.752 0.000 0.850 99 R HN 0.520 nan 8.270 nan 0.000 0.433 100 H N -1.857 117.239 119.070 0.042 0.000 2.545 100 H HA 0.126 4.682 4.556 -0.000 0.000 0.283 100 H C 1.862 177.151 175.328 -0.065 0.000 0.997 100 H CA 0.238 56.286 56.048 -0.000 0.000 1.269 100 H CB 0.629 30.394 29.762 0.004 0.000 1.451 100 H HN -0.104 nan 8.280 nan 0.000 0.508 101 V N 0.114 120.009 119.914 -0.032 0.000 2.407 101 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 101 V C 0.761 176.527 176.094 -0.547 0.000 1.041 101 V CA 1.506 63.592 62.300 -0.357 0.000 1.040 101 V CB -0.204 31.261 31.823 -0.597 0.000 0.671 101 V HN 0.291 nan 8.190 nan 0.000 0.455 102 F N 0.513 120.483 119.950 0.033 0.000 2.647 102 F HA 0.535 5.061 4.527 -0.001 0.000 0.300 102 F C 1.699 177.506 175.800 0.012 0.000 1.106 102 F CA 0.185 58.196 58.000 0.018 0.000 1.313 102 F CB -0.278 38.727 39.000 0.009 0.000 1.007 102 F HN 0.217 nan 8.300 nan 0.000 0.536 103 G N 0.934 109.791 108.800 0.094 0.000 2.258 103 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.274 103 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.274 103 G C 0.153 175.089 174.900 0.060 0.000 1.021 103 G CA 0.011 45.150 45.100 0.066 0.000 0.798 103 G HN 0.447 nan 8.290 nan 0.000 0.507 104 E N 0.804 121.038 120.200 0.055 0.000 2.324 104 E HA 0.394 4.743 4.350 -0.000 0.000 0.271 104 E C 1.030 177.629 176.600 -0.001 0.000 1.028 104 E CA 0.379 56.801 56.400 0.037 0.000 0.890 104 E CB 0.585 30.309 29.700 0.040 0.000 1.004 104 E HN 0.512 nan 8.360 nan 0.000 0.431 105 S N 2.802 118.509 115.700 0.011 0.000 2.632 105 S HA 0.088 4.557 4.470 -0.000 0.000 0.271 105 S C 0.747 175.342 174.600 -0.009 0.000 1.260 105 S CA -0.796 57.406 58.200 0.005 0.000 1.010 105 S CB 1.292 64.504 63.200 0.019 0.000 0.965 105 S HN 0.428 nan 8.310 nan 0.000 0.534 106 D N 0.889 121.284 120.400 -0.007 0.000 2.133 106 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 106 D C 1.674 177.968 176.300 -0.010 0.000 0.997 106 D CA 1.431 55.425 54.000 -0.010 0.000 0.840 106 D CB -0.146 40.655 40.800 0.002 0.000 0.947 106 D HN 0.807 nan 8.370 nan 0.000 0.452 107 E N 0.028 120.227 120.200 -0.002 0.000 2.106 107 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 107 E C 2.196 178.784 176.600 -0.020 0.000 0.984 107 E CA 0.292 56.689 56.400 -0.005 0.000 0.806 107 E CB -0.004 29.699 29.700 0.005 0.000 0.750 107 E HN 0.138 nan 8.360 nan 0.000 0.458 108 L N 0.836 122.048 121.223 -0.018 0.000 2.044 108 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 108 L C 2.197 179.034 176.870 -0.054 0.000 1.075 108 L CA 1.266 56.084 54.840 -0.036 0.000 0.747 108 L CB -0.355 41.702 42.059 -0.003 0.000 0.903 108 L HN 0.088 nan 8.230 nan 0.000 0.435 109 I N -0.051 120.496 120.570 -0.038 0.000 2.194 109 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 109 I C 2.458 178.541 176.117 -0.056 0.000 1.093 109 I CA 1.584 62.858 61.300 -0.044 0.000 1.355 109 I CB -1.050 36.929 38.000 -0.036 0.000 1.046 109 I HN 0.448 nan 8.210 nan 0.000 0.413 110 G N -0.298 108.473 108.800 -0.049 0.000 2.446 110 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 110 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 110 G C 1.550 176.410 174.900 -0.066 0.000 1.168 110 G CA 0.599 45.668 45.100 -0.052 0.000 0.771 110 G HN 0.410 nan 8.290 nan 0.000 0.551 111 Q N 0.076 119.831 119.800 -0.075 0.000 2.135 111 Q HA -0.069 4.270 4.340 -0.000 0.000 0.204 111 Q C 2.621 178.556 176.000 -0.109 0.000 0.981 111 Q CA 1.355 57.102 55.803 -0.094 0.000 0.856 111 Q CB -0.126 28.537 28.738 -0.125 0.000 0.902 111 Q HN 0.430 nan 8.270 nan 0.000 0.425 112 K N -0.046 120.275 120.400 -0.132 0.000 2.057 112 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 112 K C 2.120 178.666 176.600 -0.091 0.000 1.050 112 K CA 1.258 57.458 56.287 -0.145 0.000 0.935 112 K CB -0.085 32.339 32.500 -0.128 0.000 0.715 112 K HN 0.022 nan 8.250 nan 0.000 0.439 113 V N 1.547 121.412 119.914 -0.082 0.000 2.295 113 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 113 V C 2.389 178.432 176.094 -0.085 0.000 1.049 113 V CA 2.114 64.361 62.300 -0.088 0.000 1.024 113 V CB -0.738 31.018 31.823 -0.112 0.000 0.648 113 V HN 0.371 nan 8.190 nan 0.000 0.447 114 A N -0.817 121.957 122.820 -0.077 0.000 1.908 114 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 114 A C 2.131 179.699 177.584 -0.028 0.000 1.181 114 A CA 2.444 54.438 52.037 -0.071 0.000 0.627 114 A CB -0.911 18.050 19.000 -0.065 0.000 0.818 114 A HN 0.810 nan 8.150 nan 0.000 0.445 115 H N -0.975 118.020 119.070 -0.125 0.000 2.363 115 H HA 0.127 4.683 4.556 -0.000 0.000 0.301 115 H C 2.275 177.538 175.328 -0.108 0.000 1.074 115 H CA 1.175 57.152 56.048 -0.119 0.000 1.354 115 H CB -0.085 29.591 29.762 -0.143 0.000 1.397 115 H HN 0.427 nan 8.280 nan 0.000 0.516 116 A N 1.146 124.038 122.820 0.119 0.000 1.883 116 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 116 A C 2.449 180.021 177.584 -0.020 0.000 1.186 116 A CA 1.685 53.746 52.037 0.039 0.000 0.624 116 A CB -0.958 18.021 19.000 -0.034 0.000 0.822 116 A HN 0.485 nan 8.150 nan 0.000 0.444 117 L N -0.882 120.301 121.223 -0.067 0.000 2.046 117 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 117 L C 3.069 179.881 176.870 -0.097 0.000 1.077 117 L CA 1.088 55.862 54.840 -0.111 0.000 0.747 117 L CB -0.568 41.403 42.059 -0.148 0.000 0.896 117 L HN 0.442 nan 8.230 nan 0.000 0.432 118 A N -0.643 122.124 122.820 -0.089 0.000 1.972 118 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 118 A C 2.079 179.602 177.584 -0.102 0.000 1.169 118 A CA 1.298 53.269 52.037 -0.110 0.000 0.635 118 A CB -0.246 18.661 19.000 -0.155 0.000 0.810 118 A HN 0.338 nan 8.150 nan 0.000 0.446 119 E N -1.300 118.861 120.200 -0.066 0.000 2.489 119 E HA 0.167 4.516 4.350 -0.000 0.000 0.193 119 E C 1.147 177.718 176.600 -0.049 0.000 1.057 119 E CA 0.661 57.039 56.400 -0.037 0.000 0.866 119 E CB -0.026 29.709 29.700 0.059 0.000 0.916 119 E HN 0.788 nan 8.360 nan 0.000 0.500 120 G N 1.263 110.017 108.800 -0.077 0.000 2.141 120 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 120 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 120 G C 0.312 175.124 174.900 -0.146 0.000 0.984 120 G CA 0.074 45.111 45.100 -0.104 0.000 0.660 120 G HN 0.189 nan 8.290 nan 0.000 0.525 121 L N 0.498 121.635 121.223 -0.144 0.000 2.466 121 L HA 0.585 4.924 4.340 -0.000 0.000 0.257 121 L C 1.471 178.135 176.870 -0.343 0.000 1.189 121 L CA -0.072 54.640 54.840 -0.214 0.000 0.813 121 L CB 0.607 42.593 42.059 -0.121 0.000 1.118 121 L HN 0.212 nan 8.230 nan 0.000 0.471 122 G N 0.544 108.968 108.800 -0.627 0.000 2.420 122 G HA2 0.496 4.456 3.960 -0.000 0.000 0.284 122 G HA3 0.496 4.456 3.960 -0.000 0.000 0.284 122 G C -0.888 173.889 174.900 -0.206 0.000 1.177 122 G CA -0.304 44.265 45.100 -0.885 0.000 0.841 122 G HN 0.300 nan 8.290 nan 0.000 0.527 123 V N 2.651 122.587 119.914 0.036 0.000 2.487 123 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 123 V C -0.074 176.190 176.094 0.283 0.000 1.028 123 V CA -0.559 61.843 62.300 0.170 0.000 0.860 123 V CB 1.674 33.498 31.823 0.001 0.000 0.991 123 V HN 0.635 nan 8.190 nan 0.000 0.427 124 I N 4.571 125.294 120.570 0.256 0.000 2.287 124 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 124 I C 0.660 176.813 176.117 0.061 0.000 1.069 124 I CA -0.056 61.307 61.300 0.105 0.000 1.237 124 I CB 1.084 39.123 38.000 0.065 0.000 1.418 124 I HN 0.696 nan 8.210 nan 0.000 0.481 125 A N 6.509 129.348 122.820 0.031 0.000 2.252 125 A HA 0.519 4.838 4.320 -0.000 0.000 0.309 125 A C -0.335 177.251 177.584 0.004 0.000 1.285 125 A CA -0.380 51.663 52.037 0.010 0.000 0.900 125 A CB 0.221 19.214 19.000 -0.012 0.000 1.157 125 A HN 0.761 nan 8.150 nan 0.000 0.536 126 C N 3.377 122.672 119.300 -0.009 0.000 2.350 126 C HA 0.739 5.198 4.460 -0.000 0.000 0.348 126 C C 0.422 175.387 174.990 -0.042 0.000 1.260 126 C CA -0.442 58.553 59.018 -0.040 0.000 1.966 126 C CB -0.783 26.904 27.740 -0.088 0.000 2.380 126 C HN 0.766 nan 8.230 nan 0.000 0.535 127 I N 0.562 121.119 120.570 -0.021 0.000 3.145 127 I HA 1.051 5.221 4.170 -0.000 0.000 0.313 127 I C -0.055 176.093 176.117 0.051 0.000 1.122 127 I CA -0.600 60.713 61.300 0.022 0.000 0.987 127 I CB 2.287 40.316 38.000 0.048 0.000 1.236 127 I HN 0.826 nan 8.210 nan 0.000 0.453 128 G N 1.783 110.645 108.800 0.104 0.000 2.386 128 G HA2 0.340 4.299 3.960 -0.000 0.000 0.302 128 G HA3 0.340 4.299 3.960 -0.000 0.000 0.302 128 G C -1.915 173.069 174.900 0.141 0.000 1.629 128 G CA -0.742 44.421 45.100 0.105 0.000 0.917 128 G HN 0.966 nan 8.290 nan 0.000 0.676 129 E N 1.315 121.627 120.200 0.186 0.000 2.248 129 E HA 0.552 4.902 4.350 -0.000 0.000 0.272 129 E C -0.413 176.319 176.600 0.220 0.000 1.008 129 E CA -0.422 56.095 56.400 0.194 0.000 0.856 129 E CB 1.976 31.820 29.700 0.240 0.000 1.120 129 E HN 0.411 nan 8.360 nan 0.000 0.397 130 K N 1.167 121.656 120.400 0.149 0.000 2.090 130 K HA 0.151 4.471 4.320 -0.000 0.000 0.250 130 K C 0.977 177.705 176.600 0.214 0.000 1.004 130 K CA -0.637 55.735 56.287 0.142 0.000 0.919 130 K CB 0.756 33.223 32.500 -0.055 0.000 1.045 130 K HN 0.320 nan 8.250 nan 0.000 0.471 131 L N 2.166 123.474 121.223 0.142 0.000 2.046 131 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 131 L C 1.774 178.536 176.870 -0.179 0.000 1.077 131 L CA 1.967 56.687 54.840 -0.199 0.000 0.747 131 L CB -0.532 41.420 42.059 -0.179 0.000 0.896 131 L HN 0.870 nan 8.230 nan 0.000 0.432 132 D N -1.384 118.963 120.400 -0.088 0.000 2.178 132 D HA -0.260 4.379 4.640 -0.000 0.000 0.201 132 D C 1.702 177.968 176.300 -0.056 0.000 0.980 132 D CA 1.426 55.381 54.000 -0.075 0.000 0.842 132 D CB -0.295 40.474 40.800 -0.051 0.000 0.948 132 D HN 0.537 nan 8.370 nan 0.000 0.472 133 E N 0.424 120.609 120.200 -0.025 0.000 2.072 133 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 133 E C 2.360 178.955 176.600 -0.010 0.000 0.985 133 E CA 0.664 57.062 56.400 -0.002 0.000 0.801 133 E CB -0.026 29.695 29.700 0.035 0.000 0.750 133 E HN 0.187 nan 8.360 nan 0.000 0.452 134 R N 0.738 121.224 120.500 -0.022 0.000 2.115 134 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 134 R C 1.908 178.146 176.300 -0.104 0.000 1.111 134 R CA 1.178 57.249 56.100 -0.050 0.000 0.976 134 R CB 0.115 30.351 30.300 -0.107 0.000 0.870 134 R HN -0.001 nan 8.270 nan 0.000 0.445 135 E N 0.048 120.168 120.200 -0.135 0.000 2.077 135 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 135 E C 1.560 178.114 176.600 -0.077 0.000 0.989 135 E CA 1.651 57.977 56.400 -0.123 0.000 0.800 135 E CB -0.057 29.570 29.700 -0.123 0.000 0.746 135 E HN 0.451 nan 8.360 nan 0.000 0.452 136 A N -1.119 121.666 122.820 -0.058 0.000 2.167 136 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 136 A C 1.703 179.266 177.584 -0.034 0.000 1.151 136 A CA 1.085 53.097 52.037 -0.040 0.000 0.735 136 A CB -0.283 18.698 19.000 -0.031 0.000 0.802 136 A HN 0.398 nan 8.150 nan 0.000 0.467 137 G N -0.443 108.335 108.800 -0.036 0.000 2.144 137 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 137 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 137 G C 0.445 175.326 174.900 -0.032 0.000 0.988 137 G CA 0.171 45.253 45.100 -0.031 0.000 0.659 137 G HN 1.244 nan 8.290 nan 0.000 0.522 138 I N -2.036 118.516 120.570 -0.030 0.000 3.805 138 I HA 0.418 4.588 4.170 -0.000 0.000 0.337 138 I C 1.489 177.577 176.117 -0.049 0.000 1.539 138 I CA 0.233 61.508 61.300 -0.042 0.000 1.176 138 I CB -0.093 37.892 38.000 -0.026 0.000 1.248 138 I HN -0.104 nan 8.210 nan 0.000 0.437 139 T N 0.697 115.230 114.554 -0.036 0.000 2.652 139 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 139 T C 1.658 176.271 174.700 -0.145 0.000 1.039 139 T CA 2.240 64.331 62.100 -0.015 0.000 1.153 139 T CB -0.143 68.750 68.868 0.042 0.000 0.863 139 T HN 0.615 nan 8.240 nan 0.000 0.428 140 E N 0.817 120.851 120.200 -0.278 0.000 2.058 140 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 140 E C 2.390 178.528 176.600 -0.771 0.000 0.997 140 E CA 1.119 57.119 56.400 -0.667 0.000 0.801 140 E CB -0.092 29.231 29.700 -0.628 0.000 0.746 140 E HN 0.200 nan 8.360 nan 0.000 0.450 141 K N 0.527 120.700 120.400 -0.379 0.000 2.063 141 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 141 K C 2.123 178.669 176.600 -0.091 0.000 1.048 141 K CA 1.088 57.269 56.287 -0.177 0.000 0.928 141 K CB -0.253 32.206 32.500 -0.069 0.000 0.713 141 K HN 0.095 nan 8.250 nan 0.000 0.442 142 V N 0.983 120.847 119.914 -0.084 0.000 2.283 142 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 142 V C 2.404 178.491 176.094 -0.011 0.000 1.039 142 V CA 1.701 63.992 62.300 -0.014 0.000 1.016 142 V CB -0.248 31.588 31.823 0.022 0.000 0.650 142 V HN 0.289 nan 8.190 nan 0.000 0.449 143 V N -2.781 117.111 119.914 -0.037 0.000 2.626 143 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 143 V C 2.188 178.278 176.094 -0.006 0.000 1.067 143 V CA 1.691 63.986 62.300 -0.009 0.000 1.081 143 V CB -1.199 30.614 31.823 -0.015 0.000 0.686 143 V HN 0.458 nan 8.190 nan 0.000 0.468 144 F N 0.891 120.674 119.950 -0.279 0.000 2.113 144 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 144 F C 2.750 178.303 175.800 -0.413 0.000 1.103 144 F CA 1.713 59.416 58.000 -0.495 0.000 1.248 144 F CB -0.130 38.725 39.000 -0.242 0.000 0.999 144 F HN 0.211 nan 8.300 nan 0.000 0.475 145 E N 0.489 120.697 120.200 0.014 0.000 2.049 145 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 145 E C 2.126 178.691 176.600 -0.058 0.000 1.007 145 E CA 1.648 58.049 56.400 0.001 0.000 0.809 145 E CB -0.060 29.659 29.700 0.032 0.000 0.749 145 E HN 0.481 nan 8.360 nan 0.000 0.450 146 Q N -0.727 119.035 119.800 -0.064 0.000 2.119 146 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 146 Q C 2.237 178.161 176.000 -0.127 0.000 0.972 146 Q CA 1.660 57.425 55.803 -0.063 0.000 0.847 146 Q CB 0.002 28.723 28.738 -0.028 0.000 0.903 146 Q HN 0.254 nan 8.270 nan 0.000 0.433 147 T N 1.157 115.555 114.554 -0.259 0.000 2.867 147 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 147 T C 1.719 176.189 174.700 -0.385 0.000 1.057 147 T CA 1.377 63.249 62.100 -0.379 0.000 1.136 147 T CB -0.058 68.388 68.868 -0.704 0.000 0.874 147 T HN 0.227 nan 8.240 nan 0.000 0.466 148 K N 1.234 121.393 120.400 -0.402 0.000 2.097 148 K HA 0.084 4.403 4.320 -0.000 0.000 0.205 148 K C 2.394 179.027 176.600 0.054 0.000 1.050 148 K CA 1.092 57.344 56.287 -0.059 0.000 0.938 148 K CB -0.302 32.258 32.500 0.101 0.000 0.718 148 K HN 0.232 nan 8.250 nan 0.000 0.442 149 A N 1.040 123.859 122.820 -0.001 0.000 1.933 149 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 149 A C 2.067 179.655 177.584 0.008 0.000 1.175 149 A CA 1.419 53.465 52.037 0.014 0.000 0.628 149 A CB -0.535 18.464 19.000 -0.003 0.000 0.814 149 A HN 0.359 nan 8.150 nan 0.000 0.444 150 I N -0.457 120.108 120.570 -0.009 0.000 2.202 150 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 150 I C 2.945 179.066 176.117 0.007 0.000 1.091 150 I CA 1.053 62.339 61.300 -0.023 0.000 1.368 150 I CB -0.301 37.683 38.000 -0.026 0.000 1.058 150 I HN 0.336 nan 8.210 nan 0.000 0.410 151 A N 0.297 123.216 122.820 0.165 0.000 1.930 151 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 151 A C 1.858 179.594 177.584 0.253 0.000 1.175 151 A CA 1.779 54.052 52.037 0.393 0.000 0.627 151 A CB -0.560 18.881 19.000 0.735 0.000 0.815 151 A HN 0.329 nan 8.150 nan 0.000 0.443 152 D N 0.385 120.895 120.400 0.182 0.000 2.228 152 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 152 D C 0.970 177.300 176.300 0.050 0.000 0.988 152 D CA 0.986 55.058 54.000 0.119 0.000 0.864 152 D CB -0.215 40.641 40.800 0.093 0.000 0.928 152 D HN 0.445 nan 8.370 nan 0.000 0.469 153 N N -0.158 118.542 118.700 0.000 0.000 2.214 153 N HA 0.047 4.787 4.740 -0.000 0.000 0.214 153 N C -0.675 174.755 175.510 -0.134 0.000 1.132 153 N CA 0.056 53.071 53.050 -0.058 0.000 0.856 153 N CB 1.991 40.439 38.487 -0.065 0.000 1.020 153 N HN -0.037 nan 8.380 nan 0.000 0.509 154 V N 1.675 121.484 119.914 -0.175 0.000 2.350 154 V HA 0.222 4.342 4.120 -0.000 0.000 0.285 154 V C 0.958 176.934 176.094 -0.195 0.000 1.014 154 V CA -0.550 61.525 62.300 -0.374 0.000 0.831 154 V CB 2.010 33.232 31.823 -1.001 0.000 1.000 154 V HN -0.006 nan 8.190 nan 0.000 0.433 155 K N 1.807 122.119 120.400 -0.147 0.000 2.262 155 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 155 K C 0.052 176.654 176.600 0.003 0.000 1.049 155 K CA 0.494 56.761 56.287 -0.034 0.000 0.979 155 K CB 0.378 32.857 32.500 -0.036 0.000 0.773 155 K HN 0.603 nan 8.250 nan 0.000 0.474 156 D N -1.188 119.153 120.400 -0.100 0.000 2.736 156 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 156 D C -0.867 175.373 176.300 -0.100 0.000 1.304 156 D CA -0.595 53.397 54.000 -0.014 0.000 0.934 156 D CB 0.612 41.394 40.800 -0.030 0.000 1.382 156 D HN -0.056 nan 8.370 nan 0.000 0.571 157 W N 2.324 123.623 121.300 -0.002 0.000 3.290 157 W HA 0.077 4.737 4.660 -0.001 0.000 0.287 157 W C 2.204 178.722 176.519 -0.001 0.000 1.288 157 W CA 0.202 57.548 57.345 0.003 0.000 1.725 157 W CB 0.091 29.560 29.460 0.015 0.000 1.103 157 W HN 0.460 nan 8.180 nan 0.000 0.670 158 S N 0.409 116.194 115.700 0.142 0.000 2.382 158 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 158 S C 1.362 175.996 174.600 0.057 0.000 1.027 158 S CA 1.001 59.258 58.200 0.095 0.000 0.991 158 S CB -0.287 62.946 63.200 0.054 0.000 0.823 158 S HN 0.305 nan 8.310 nan 0.000 0.469 159 K N 0.953 121.344 120.400 -0.014 0.000 2.498 159 K HA 0.424 4.744 4.320 -0.000 0.000 0.207 159 K C -1.031 175.531 176.600 -0.063 0.000 1.033 159 K CA -0.180 56.051 56.287 -0.094 0.000 1.138 159 K CB 1.007 33.371 32.500 -0.227 0.000 0.860 159 K HN 0.172 nan 8.250 nan 0.000 0.490 160 V N 1.159 121.095 119.914 0.037 0.000 2.581 160 V HA 0.366 4.486 4.120 -0.000 0.000 0.303 160 V C -0.335 175.829 176.094 0.116 0.000 1.041 160 V CA -0.933 61.404 62.300 0.062 0.000 0.907 160 V CB 2.168 33.954 31.823 -0.062 0.000 0.994 160 V HN -0.174 nan 8.190 nan 0.000 0.442 161 V N 5.262 125.209 119.914 0.056 0.000 2.656 161 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 161 V C -0.380 175.699 176.094 -0.025 0.000 1.051 161 V CA -0.588 61.647 62.300 -0.107 0.000 0.893 161 V CB 2.034 33.523 31.823 -0.558 0.000 0.999 161 V HN 0.637 nan 8.190 nan 0.000 0.426 162 L N 4.134 125.365 121.223 0.014 0.000 2.265 162 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 162 L C 0.390 177.261 176.870 0.002 0.000 1.058 162 L CA -0.272 54.589 54.840 0.034 0.000 0.809 162 L CB 1.439 43.534 42.059 0.059 0.000 1.179 162 L HN 0.782 nan 8.230 nan 0.000 0.429 163 A N 4.487 127.311 122.820 0.007 0.000 2.256 163 A HA 0.320 4.640 4.320 -0.000 0.000 0.317 163 A C -1.152 176.442 177.584 0.017 0.000 1.318 163 A CA -0.383 51.661 52.037 0.012 0.000 0.894 163 A CB 0.292 19.290 19.000 -0.004 0.000 1.165 163 A HN 0.575 nan 8.150 nan 0.000 0.525 164 Y N 1.936 122.182 120.300 -0.089 0.000 2.365 164 Y HA 0.468 5.018 4.550 -0.000 0.000 0.340 164 Y C -0.029 175.814 175.900 -0.095 0.000 1.016 164 Y CA -0.281 57.768 58.100 -0.085 0.000 1.196 164 Y CB 0.724 39.114 38.460 -0.118 0.000 1.167 164 Y HN 0.673 nan 8.280 nan 0.000 0.509 165 E N 8.898 128.616 120.200 -0.803 0.000 2.502 165 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 165 E C -2.753 173.383 176.600 -0.773 0.000 0.974 165 E CA -2.332 53.598 56.400 -0.783 0.000 0.795 165 E CB 1.272 30.670 29.700 -0.503 0.000 1.385 165 E HN 0.462 nan 8.360 nan 0.000 0.400 166 P HA -0.078 nan 4.420 nan 0.000 0.258 166 P C 1.130 177.978 177.300 -0.753 0.000 1.187 166 P CA 0.209 62.817 63.100 -0.820 0.000 0.767 166 P CB 0.872 31.866 31.700 -1.176 0.000 0.770 167 V N 4.704 124.369 119.914 -0.414 0.000 2.324 167 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 167 V C 2.087 178.074 176.094 -0.178 0.000 1.060 167 V CA 1.997 64.173 62.300 -0.207 0.000 1.042 167 V CB -1.303 30.483 31.823 -0.061 0.000 0.650 167 V HN 0.704 nan 8.190 nan 0.000 0.450 168 W N 0.260 121.537 121.300 -0.038 0.000 2.848 168 W HA 0.248 4.907 4.660 -0.001 0.000 0.241 168 W C 1.603 178.137 176.519 0.025 0.000 1.289 168 W CA 0.682 58.019 57.345 -0.012 0.000 1.396 168 W CB -0.706 28.742 29.460 -0.019 0.000 1.138 168 W HN 0.317 nan 8.180 nan 0.000 0.677 169 A N 0.778 123.299 122.820 -0.497 0.000 2.288 169 A HA 0.255 4.574 4.320 -0.000 0.000 0.216 169 A C 0.816 178.306 177.584 -0.157 0.000 1.199 169 A CA -0.293 51.542 52.037 -0.336 0.000 0.891 169 A CB -0.361 18.259 19.000 -0.634 0.000 0.923 169 A HN 0.159 nan 8.150 nan 0.000 0.500 170 I N 0.672 121.144 120.570 -0.162 0.000 2.517 170 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 170 I C 1.605 177.720 176.117 -0.003 0.000 1.106 170 I CA 1.116 62.366 61.300 -0.084 0.000 1.402 170 I CB 0.454 38.415 38.000 -0.065 0.000 1.399 170 I HN 0.455 nan 8.210 nan 0.000 0.535 171 G N 3.765 112.568 108.800 0.005 0.000 2.284 171 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.261 171 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.261 171 G C 0.467 175.391 174.900 0.040 0.000 0.997 171 G CA 0.532 45.646 45.100 0.023 0.000 0.621 171 G HN 0.717 nan 8.290 nan 0.000 0.534 172 T N -1.741 112.859 114.554 0.076 0.000 2.754 172 T HA 0.521 4.870 4.350 -0.000 0.000 0.286 172 T C 1.725 176.460 174.700 0.059 0.000 0.997 172 T CA 0.595 62.778 62.100 0.138 0.000 0.982 172 T CB 1.399 70.442 68.868 0.291 0.000 1.027 172 T HN 1.188 nan 8.240 nan 0.000 0.529 173 G N -0.883 107.879 108.800 -0.063 0.000 2.776 173 G HA2 0.145 4.105 3.960 -0.000 0.000 0.209 173 G HA3 0.145 4.105 3.960 -0.000 0.000 0.209 173 G C -0.424 174.265 174.900 -0.353 0.000 1.145 173 G CA 0.081 44.950 45.100 -0.385 0.000 0.791 173 G HN 0.710 nan 8.290 nan 0.000 0.530 174 Y N 0.576 120.928 120.300 0.086 0.000 2.331 174 Y HA 0.531 5.080 4.550 -0.000 0.000 0.334 174 Y C 0.401 176.370 175.900 0.114 0.000 0.960 174 Y CA -1.421 56.754 58.100 0.125 0.000 1.130 174 Y CB 1.726 40.300 38.460 0.190 0.000 1.164 174 Y HN 0.053 nan 8.280 nan 0.000 0.458 175 S N 2.239 118.082 115.700 0.239 0.000 2.718 175 S HA 0.501 4.971 4.470 -0.000 0.000 0.300 175 S C 0.554 175.282 174.600 0.213 0.000 1.117 175 S CA -0.821 57.509 58.200 0.217 0.000 1.002 175 S CB 1.123 64.437 63.200 0.191 0.000 1.092 175 S HN 0.807 nan 8.310 nan 0.000 0.542 176 L N 1.048 122.366 121.223 0.158 0.000 2.093 176 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 176 L C 0.630 177.551 176.870 0.085 0.000 1.085 176 L CA 1.389 56.315 54.840 0.143 0.000 0.755 176 L CB -0.944 41.167 42.059 0.085 0.000 0.904 176 L HN 1.232 nan 8.230 nan 0.000 0.435 177 T N -6.682 107.867 114.554 -0.008 0.000 0.542 177 T HA -0.096 4.254 4.350 -0.000 0.000 0.774 177 T C -1.897 172.771 174.700 -0.052 0.000 0.992 177 T CA -0.340 61.755 62.100 -0.008 0.000 4.076 177 T CB -1.538 67.354 68.868 0.040 0.000 2.302 177 T HN -0.103 nan 8.240 nan 0.000 0.398 178 P HA -0.174 nan 4.420 nan 0.000 0.217 178 P C 1.815 179.085 177.300 -0.051 0.000 1.158 178 P CA 1.937 64.994 63.100 -0.071 0.000 0.887 178 P CB -0.008 31.664 31.700 -0.048 0.000 0.792 179 Q N -0.652 119.138 119.800 -0.016 0.000 2.020 179 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 179 Q C 2.392 178.408 176.000 0.026 0.000 0.982 179 Q CA 1.547 57.354 55.803 0.006 0.000 0.838 179 Q CB -0.974 27.774 28.738 0.017 0.000 0.899 179 Q HN 0.386 nan 8.270 nan 0.000 0.423 180 Q N -0.053 119.773 119.800 0.044 0.000 2.077 180 Q HA -0.214 4.125 4.340 -0.000 0.000 0.206 180 Q C 2.149 178.214 176.000 0.108 0.000 0.989 180 Q CA 1.469 57.325 55.803 0.088 0.000 0.853 180 Q CB -0.401 28.416 28.738 0.131 0.000 0.907 180 Q HN 0.442 nan 8.270 nan 0.000 0.418 181 A N 1.061 123.913 122.820 0.053 0.000 1.883 181 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 181 A C 2.083 179.727 177.584 0.098 0.000 1.186 181 A CA 1.919 53.997 52.037 0.069 0.000 0.624 181 A CB -0.651 18.212 19.000 -0.228 0.000 0.822 181 A HN 0.312 nan 8.150 nan 0.000 0.444 182 Q N -0.014 119.794 119.800 0.013 0.000 2.084 182 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 182 Q C 1.865 177.920 176.000 0.090 0.000 0.978 182 Q CA 2.266 58.089 55.803 0.033 0.000 0.844 182 Q CB -0.464 28.280 28.738 0.010 0.000 0.898 182 Q HN 0.737 nan 8.270 nan 0.000 0.426 183 E N -1.275 118.971 120.200 0.077 0.000 2.171 183 E HA -0.158 4.191 4.350 -0.000 0.000 0.197 183 E C 1.580 178.217 176.600 0.062 0.000 0.997 183 E CA 1.423 57.865 56.400 0.070 0.000 0.810 183 E CB 0.178 29.914 29.700 0.060 0.000 0.738 183 E HN 0.297 nan 8.360 nan 0.000 0.467 184 V N -0.325 119.620 119.914 0.052 0.000 2.685 184 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 184 V C 1.924 177.984 176.094 -0.056 0.000 1.054 184 V CA 1.061 63.310 62.300 -0.085 0.000 1.076 184 V CB -0.385 31.227 31.823 -0.352 0.000 0.725 184 V HN 0.350 nan 8.190 nan 0.000 0.467 185 H N 0.210 119.247 119.070 -0.055 0.000 2.387 185 H HA -0.179 4.376 4.556 -0.000 0.000 0.299 185 H C 2.390 177.739 175.328 0.035 0.000 1.090 185 H CA 1.891 57.945 56.048 0.010 0.000 1.332 185 H CB 0.351 30.152 29.762 0.064 0.000 1.386 185 H HN 0.534 nan 8.280 nan 0.000 0.516 186 E N 1.443 121.746 120.200 0.172 0.000 2.110 186 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 186 E C 2.074 178.746 176.600 0.120 0.000 0.988 186 E CA 1.115 57.590 56.400 0.124 0.000 0.804 186 E CB 0.184 29.947 29.700 0.105 0.000 0.745 186 E HN 0.277 nan 8.360 nan 0.000 0.458 187 K N -0.106 120.378 120.400 0.139 0.000 2.057 187 K HA -0.056 4.263 4.320 -0.000 0.000 0.206 187 K C 2.141 178.892 176.600 0.251 0.000 1.050 187 K CA 1.132 57.563 56.287 0.241 0.000 0.935 187 K CB -0.026 32.642 32.500 0.280 0.000 0.715 187 K HN 0.154 nan 8.250 nan 0.000 0.439 188 L N 0.232 121.545 121.223 0.149 0.000 2.083 188 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 188 L C 2.591 179.494 176.870 0.056 0.000 1.083 188 L CA 1.139 56.016 54.840 0.062 0.000 0.752 188 L CB -0.255 41.765 42.059 -0.065 0.000 0.899 188 L HN 0.134 nan 8.230 nan 0.000 0.433 189 R N 0.003 120.533 120.500 0.051 0.000 2.090 189 R HA -0.089 4.250 4.340 -0.000 0.000 0.228 189 R C 2.285 178.597 176.300 0.019 0.000 1.110 189 R CA 1.142 57.258 56.100 0.025 0.000 0.973 189 R CB -0.384 29.939 30.300 0.037 0.000 0.869 189 R HN 0.385 nan 8.270 nan 0.000 0.440 190 G N -0.403 108.426 108.800 0.048 0.000 2.448 190 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.219 190 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.219 190 G C 1.083 175.981 174.900 -0.004 0.000 1.127 190 G CA 0.440 45.558 45.100 0.029 0.000 0.766 190 G HN 0.494 nan 8.290 nan 0.000 0.552 191 W N 1.005 122.166 121.300 -0.232 0.000 2.408 191 W HA 0.081 4.741 4.660 -0.000 0.000 0.311 191 W C 2.322 178.714 176.519 -0.211 0.000 1.190 191 W CA 0.968 58.091 57.345 -0.370 0.000 1.321 191 W CB -0.225 28.772 29.460 -0.771 0.000 1.143 191 W HN 0.094 nan 8.180 nan 0.000 0.501 192 L N 0.896 122.179 121.223 0.099 0.000 2.187 192 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 192 L C 2.611 179.348 176.870 -0.221 0.000 1.100 192 L CA 1.292 56.065 54.840 -0.112 0.000 0.765 192 L CB -0.894 41.044 42.059 -0.201 0.000 0.904 192 L HN -0.002 nan 8.230 nan 0.000 0.437 193 K N 0.271 120.574 120.400 -0.162 0.000 2.001 193 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 193 K C 2.396 178.873 176.600 -0.205 0.000 1.048 193 K CA 1.919 58.113 56.287 -0.155 0.000 0.932 193 K CB -0.034 32.407 32.500 -0.099 0.000 0.715 193 K HN 0.380 nan 8.250 nan 0.000 0.437 194 S N -0.857 114.694 115.700 -0.247 0.000 2.436 194 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 194 S C 1.489 175.793 174.600 -0.493 0.000 1.014 194 S CA 0.802 58.804 58.200 -0.329 0.000 0.950 194 S CB -0.233 62.764 63.200 -0.339 0.000 0.784 194 S HN 0.392 nan 8.310 nan 0.000 0.504 195 H N -0.539 118.127 119.070 -0.673 0.000 2.654 195 H HA 0.479 5.034 4.556 -0.000 0.000 0.264 195 H C 1.348 176.394 175.328 -0.471 0.000 0.954 195 H CA 0.718 56.320 56.048 -0.743 0.000 1.199 195 H CB 0.695 29.522 29.762 -1.558 0.000 1.446 195 H HN 0.277 nan 8.280 nan 0.000 0.516 196 V N -1.323 118.420 119.914 -0.285 0.000 3.938 196 V HA 0.307 4.427 4.120 -0.000 0.000 0.193 196 V C 0.048 176.044 176.094 -0.163 0.000 1.148 196 V CA 0.554 62.743 62.300 -0.185 0.000 1.354 196 V CB 0.704 32.373 31.823 -0.256 0.000 1.627 196 V HN 0.358 nan 8.190 nan 0.000 0.512 197 S N -1.332 114.254 115.700 -0.191 0.000 2.597 197 S HA 0.269 4.739 4.470 -0.000 0.000 0.274 197 S C -0.156 174.359 174.600 -0.142 0.000 1.132 197 S CA -0.158 57.957 58.200 -0.141 0.000 0.835 197 S CB 1.495 64.637 63.200 -0.097 0.000 1.092 197 S HN 0.226 nan 8.310 nan 0.000 0.457 198 D N 1.145 121.482 120.400 -0.105 0.000 2.149 198 D HA -0.052 4.587 4.640 -0.000 0.000 0.198 198 D C 2.018 178.272 176.300 -0.076 0.000 0.990 198 D CA 1.969 55.918 54.000 -0.086 0.000 0.839 198 D CB -0.394 40.368 40.800 -0.064 0.000 0.948 198 D HN 0.715 nan 8.370 nan 0.000 0.460 199 A N -0.093 122.687 122.820 -0.067 0.000 1.929 199 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 199 A C 2.571 180.121 177.584 -0.058 0.000 1.176 199 A CA 1.039 53.048 52.037 -0.045 0.000 0.628 199 A CB -0.537 18.447 19.000 -0.027 0.000 0.816 199 A HN 0.185 nan 8.150 nan 0.000 0.444 200 V N -0.213 119.636 119.914 -0.109 0.000 2.358 200 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 200 V C 3.037 179.008 176.094 -0.204 0.000 1.047 200 V CA 1.797 63.987 62.300 -0.184 0.000 1.035 200 V CB -0.970 30.624 31.823 -0.382 0.000 0.658 200 V HN 0.593 nan 8.190 nan 0.000 0.452 201 A N -1.253 121.454 122.820 -0.189 0.000 1.933 201 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 201 A C 2.174 179.717 177.584 -0.068 0.000 1.175 201 A CA 1.555 53.509 52.037 -0.137 0.000 0.628 201 A CB -0.413 18.519 19.000 -0.114 0.000 0.814 201 A HN 0.470 nan 8.150 nan 0.000 0.444 202 Q N -0.057 119.712 119.800 -0.051 0.000 2.245 202 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 202 Q C 2.217 178.219 176.000 0.003 0.000 0.955 202 Q CA 1.698 57.490 55.803 -0.017 0.000 0.870 202 Q CB -0.086 28.643 28.738 -0.015 0.000 0.945 202 Q HN 0.783 nan 8.270 nan 0.000 0.461 203 S N -2.065 113.635 115.700 0.000 0.000 2.512 203 S HA 0.136 4.605 4.470 -0.000 0.000 0.216 203 S C 0.723 175.351 174.600 0.048 0.000 1.006 203 S CA -0.337 57.881 58.200 0.031 0.000 0.915 203 S CB 0.320 63.542 63.200 0.037 0.000 0.824 203 S HN -0.009 nan 8.310 nan 0.000 0.497 204 T N 3.652 118.222 114.554 0.027 0.000 2.749 204 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 204 T C -0.306 174.420 174.700 0.044 0.000 0.936 204 T CA -0.318 61.816 62.100 0.056 0.000 1.060 204 T CB 0.668 69.546 68.868 0.016 0.000 0.904 204 T HN 0.170 nan 8.240 nan 0.000 0.500 205 R N 2.785 123.306 120.500 0.035 0.000 2.298 205 R HA 0.438 4.777 4.340 -0.000 0.000 0.310 205 R C -0.270 176.035 176.300 0.009 0.000 1.068 205 R CA -0.110 55.996 56.100 0.010 0.000 0.957 205 R CB 0.082 30.340 30.300 -0.069 0.000 1.003 205 R HN 0.584 nan 8.270 nan 0.000 0.454 206 I N 5.421 126.029 120.570 0.064 0.000 2.362 206 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 206 I C 0.007 176.252 176.117 0.215 0.000 0.994 206 I CA -0.741 60.597 61.300 0.064 0.000 1.158 206 I CB 1.002 39.006 38.000 0.007 0.000 1.315 206 I HN 0.532 nan 8.210 nan 0.000 0.451 207 I N 3.285 123.964 120.570 0.182 0.000 2.603 207 I HA 0.540 4.709 4.170 -0.000 0.000 0.300 207 I C -1.246 175.115 176.117 0.407 0.000 1.017 207 I CA -0.931 60.524 61.300 0.257 0.000 1.098 207 I CB 1.887 39.941 38.000 0.090 0.000 1.279 207 I HN 0.489 nan 8.210 nan 0.000 0.437 208 Y N 3.625 124.131 120.300 0.344 0.000 2.342 208 Y HA 0.807 5.357 4.550 -0.001 0.000 0.334 208 Y C 0.006 176.093 175.900 0.310 0.000 1.067 208 Y CA -0.213 58.127 58.100 0.400 0.000 1.128 208 Y CB 1.676 40.375 38.460 0.399 0.000 1.200 208 Y HN 0.878 nan 8.280 nan 0.000 0.464 209 G N 1.425 109.729 108.800 -0.828 0.000 2.658 209 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 209 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 209 G C -0.642 173.583 174.900 -1.124 0.000 1.320 209 G CA -0.835 43.843 45.100 -0.703 0.000 0.933 209 G HN 1.446 nan 8.290 nan 0.000 0.476 210 G N -0.862 107.600 108.800 -0.564 0.000 2.499 210 G HA2 0.371 4.331 3.960 -0.000 0.000 0.474 210 G HA3 0.371 4.331 3.960 -0.000 0.000 0.474 210 G C 0.317 175.155 174.900 -0.103 0.000 1.044 210 G CA 0.271 45.145 45.100 -0.377 0.000 1.316 210 G HN 1.889 nan 8.290 nan 0.000 0.617 211 S N -2.206 113.457 115.700 -0.061 0.000 3.748 211 S HA -0.208 4.262 4.470 -0.000 0.000 0.329 211 S C 0.850 175.459 174.600 0.015 0.000 1.104 211 S CA 0.647 58.844 58.200 -0.005 0.000 0.954 211 S CB -1.357 61.857 63.200 0.023 0.000 0.910 211 S HN 1.779 nan 8.310 nan 0.000 0.494 212 V N 2.429 122.335 119.914 -0.013 0.000 2.555 212 V HA 0.534 4.653 4.120 -0.000 0.000 0.286 212 V C 1.003 177.043 176.094 -0.091 0.000 1.044 212 V CA 0.708 62.957 62.300 -0.084 0.000 1.026 212 V CB 1.254 32.955 31.823 -0.203 0.000 0.981 212 V HN 0.686 nan 8.190 nan 0.000 0.480 213 T N 1.226 115.717 114.554 -0.105 0.000 2.887 213 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 213 T C 1.186 175.838 174.700 -0.080 0.000 1.087 213 T CA -0.030 62.031 62.100 -0.065 0.000 1.009 213 T CB 1.728 70.570 68.868 -0.042 0.000 1.203 213 T HN 0.634 nan 8.240 nan 0.000 0.518 214 G N -0.209 108.568 108.800 -0.038 0.000 2.462 214 G HA2 0.077 4.037 3.960 -0.000 0.000 0.220 214 G HA3 0.077 4.037 3.960 -0.000 0.000 0.220 214 G C 1.350 176.231 174.900 -0.031 0.000 1.121 214 G CA 0.677 45.760 45.100 -0.029 0.000 0.758 214 G HN 1.093 nan 8.290 nan 0.000 0.559 215 G N 1.076 109.857 108.800 -0.031 0.000 2.464 215 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 215 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 215 G C 1.480 176.363 174.900 -0.028 0.000 1.138 215 G CA 1.134 46.219 45.100 -0.025 0.000 0.793 215 G HN 0.620 nan 8.290 nan 0.000 0.539 216 N N 0.121 118.794 118.700 -0.044 0.000 2.220 216 N HA -0.041 4.698 4.740 -0.000 0.000 0.195 216 N C 1.897 177.376 175.510 -0.052 0.000 1.123 216 N CA 0.810 53.836 53.050 -0.039 0.000 0.874 216 N CB -0.908 37.563 38.487 -0.027 0.000 0.995 216 N HN 0.345 nan 8.380 nan 0.000 0.498 217 C N -0.448 118.790 119.300 -0.103 0.000 2.457 217 C HA 0.259 4.719 4.460 -0.000 0.000 0.278 217 C C 2.388 177.457 174.990 0.131 0.000 1.309 217 C CA 0.231 59.182 59.018 -0.112 0.000 1.735 217 C CB -1.056 26.515 27.740 -0.282 0.000 1.992 217 C HN 0.182 nan 8.230 nan 0.000 0.493 218 K N 1.240 121.673 120.400 0.055 0.000 2.044 218 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 218 K C 2.307 178.926 176.600 0.032 0.000 1.049 218 K CA 2.143 58.450 56.287 0.034 0.000 0.927 218 K CB -0.276 32.220 32.500 -0.005 0.000 0.713 218 K HN 0.626 nan 8.250 nan 0.000 0.443 219 E N -0.065 120.150 120.200 0.025 0.000 2.106 219 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 219 E C 2.088 178.702 176.600 0.023 0.000 0.984 219 E CA 0.935 57.338 56.400 0.005 0.000 0.806 219 E CB -0.017 29.680 29.700 -0.005 0.000 0.750 219 E HN 0.258 nan 8.360 nan 0.000 0.458 220 L N 0.502 121.783 121.223 0.097 0.000 2.027 220 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 220 L C 2.562 179.518 176.870 0.144 0.000 1.074 220 L CA 1.098 56.017 54.840 0.132 0.000 0.745 220 L CB -0.372 41.866 42.059 0.300 0.000 0.898 220 L HN 0.082 nan 8.230 nan 0.000 0.433 221 A N -1.222 121.766 122.820 0.280 0.000 2.019 221 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 221 A C 2.499 180.052 177.584 -0.051 0.000 1.164 221 A CA 1.828 53.935 52.037 0.116 0.000 0.644 221 A CB -0.668 18.415 19.000 0.138 0.000 0.805 221 A HN 0.378 nan 8.150 nan 0.000 0.449 222 S N -0.671 114.991 115.700 -0.065 0.000 2.400 222 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 222 S C 1.017 175.495 174.600 -0.203 0.000 1.025 222 S CA 0.674 58.794 58.200 -0.134 0.000 0.993 222 S CB -0.469 62.664 63.200 -0.111 0.000 0.808 222 S HN 0.573 nan 8.310 nan 0.000 0.478 223 Q N 0.874 120.577 119.800 -0.162 0.000 2.349 223 Q HA 0.073 4.412 4.340 -0.000 0.000 0.287 223 Q C 0.873 176.778 176.000 -0.158 0.000 1.044 223 Q CA 0.692 56.381 55.803 -0.190 0.000 0.918 223 Q CB 0.179 28.842 28.738 -0.125 0.000 1.242 223 Q HN 0.631 nan 8.270 nan 0.000 0.405 224 H N 0.755 119.816 119.070 -0.015 0.000 2.353 224 H HA -0.071 4.484 4.556 -0.000 0.000 0.300 224 H C 0.318 175.655 175.328 0.014 0.000 1.090 224 H CA 1.313 57.361 56.048 -0.001 0.000 1.327 224 H CB 0.591 30.356 29.762 0.005 0.000 1.383 224 H HN 0.538 nan 8.280 nan 0.000 0.508 225 D N 0.448 120.921 120.400 0.122 0.000 2.388 225 D HA 0.084 4.723 4.640 -0.000 0.000 0.221 225 D C -0.569 175.796 176.300 0.107 0.000 1.133 225 D CA 0.214 54.290 54.000 0.126 0.000 0.831 225 D CB 0.810 41.701 40.800 0.152 0.000 0.962 225 D HN 0.056 nan 8.370 nan 0.000 0.502 226 V N 1.912 121.810 119.914 -0.027 0.000 2.334 226 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 226 V C 0.394 176.485 176.094 -0.004 0.000 1.016 226 V CA -0.465 61.740 62.300 -0.159 0.000 0.832 226 V CB 1.947 33.565 31.823 -0.343 0.000 0.999 226 V HN -0.052 nan 8.190 nan 0.000 0.439 227 D N 3.994 124.426 120.400 0.053 0.000 2.368 227 D HA 0.406 5.046 4.640 -0.000 0.000 0.218 227 D C 0.866 177.083 176.300 -0.138 0.000 1.112 227 D CA 0.963 55.015 54.000 0.088 0.000 0.834 227 D CB 1.414 42.270 40.800 0.094 0.000 0.953 227 D HN 0.778 nan 8.370 nan 0.000 0.505 228 G N 0.100 108.637 108.800 -0.440 0.000 2.302 228 G HA2 0.170 4.130 3.960 -0.000 0.000 0.264 228 G HA3 0.170 4.130 3.960 -0.000 0.000 0.264 228 G C -1.796 172.557 174.900 -0.911 0.000 1.335 228 G CA -1.049 43.389 45.100 -1.104 0.000 0.982 228 G HN 0.019 nan 8.290 nan 0.000 0.473 229 F N -0.829 119.087 119.950 -0.057 0.000 2.601 229 F HA 0.724 5.250 4.527 -0.000 0.000 0.309 229 F C -0.376 175.458 175.800 0.057 0.000 1.089 229 F CA -0.845 57.192 58.000 0.062 0.000 0.940 229 F CB 2.155 41.209 39.000 0.089 0.000 1.273 229 F HN 0.470 nan 8.300 nan 0.000 0.450 230 L N 3.480 124.842 121.223 0.232 0.000 2.265 230 L HA 0.729 5.069 4.340 -0.000 0.000 0.289 230 L C -0.993 175.942 176.870 0.108 0.000 1.033 230 L CA -0.590 54.330 54.840 0.134 0.000 0.814 230 L CB 1.075 43.171 42.059 0.062 0.000 1.203 230 L HN 0.383 nan 8.230 nan 0.000 0.423 231 V N 5.982 125.970 119.914 0.124 0.000 2.384 231 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 231 V C 0.750 176.861 176.094 0.027 0.000 1.020 231 V CA -0.019 62.342 62.300 0.101 0.000 0.850 231 V CB 0.714 32.682 31.823 0.241 0.000 0.987 231 V HN 0.888 nan 8.190 nan 0.000 0.436 232 G N 3.207 112.018 108.800 0.019 0.000 2.964 232 G HA2 0.332 4.292 3.960 -0.000 0.000 0.191 232 G HA3 0.332 4.292 3.960 -0.000 0.000 0.191 232 G C 1.412 176.317 174.900 0.007 0.000 1.978 232 G CA 0.519 45.629 45.100 0.017 0.000 0.861 232 G HN 0.890 nan 8.290 nan 0.000 0.584 233 G N 0.959 109.763 108.800 0.006 0.000 2.606 233 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.221 233 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.221 233 G C 1.954 176.849 174.900 -0.008 0.000 1.152 233 G CA 2.134 47.233 45.100 -0.003 0.000 0.765 233 G HN 0.942 nan 8.290 nan 0.000 0.595 234 A N 0.796 123.621 122.820 0.009 0.000 2.121 234 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 234 A C 2.639 180.249 177.584 0.044 0.000 1.154 234 A CA 2.074 54.134 52.037 0.039 0.000 0.679 234 A CB -0.499 18.542 19.000 0.068 0.000 0.795 234 A HN 0.826 nan 8.150 nan 0.000 0.458 235 S N 0.088 115.747 115.700 -0.068 0.000 2.423 235 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 235 S C 1.663 176.126 174.600 -0.229 0.000 1.014 235 S CA 1.257 59.234 58.200 -0.372 0.000 0.965 235 S CB -0.634 62.312 63.200 -0.424 0.000 0.785 235 S HN 0.494 nan 8.310 nan 0.000 0.495 236 L N 0.381 121.517 121.223 -0.145 0.000 2.313 236 L HA 0.134 4.474 4.340 -0.000 0.000 0.214 236 L C 1.096 177.890 176.870 -0.127 0.000 1.119 236 L CA 0.582 55.297 54.840 -0.209 0.000 0.809 236 L CB -0.354 41.604 42.059 -0.170 0.000 0.933 236 L HN 0.229 nan 8.230 nan 0.000 0.449 237 K N 0.383 120.758 120.400 -0.041 0.000 2.132 237 K HA 0.243 4.562 4.320 -0.000 0.000 0.241 237 K C -1.557 175.075 176.600 0.053 0.000 1.000 237 K CA -1.723 54.563 56.287 -0.002 0.000 0.911 237 K CB 0.541 33.048 32.500 0.012 0.000 1.093 237 K HN -0.276 nan 8.250 nan 0.000 0.460 238 P HA -0.209 nan 4.420 nan 0.000 0.220 238 P C 0.957 178.308 177.300 0.086 0.000 1.148 238 P CA 1.418 64.554 63.100 0.061 0.000 0.803 238 P CB 0.118 31.836 31.700 0.030 0.000 0.782 239 E N -0.751 119.495 120.200 0.077 0.000 2.401 239 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 239 E C 1.751 178.421 176.600 0.116 0.000 1.023 239 E CA 0.219 56.660 56.400 0.069 0.000 0.859 239 E CB -0.953 28.773 29.700 0.043 0.000 0.780 239 E HN 0.079 nan 8.360 nan 0.000 0.523 240 F N 2.163 122.120 119.950 0.011 0.000 2.120 240 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 240 F C 2.033 177.856 175.800 0.037 0.000 1.095 240 F CA 1.358 59.374 58.000 0.028 0.000 1.249 240 F CB -0.497 38.532 39.000 0.048 0.000 0.995 240 F HN -0.108 nan 8.300 nan 0.000 0.480 241 V N 0.664 120.570 119.914 -0.014 0.000 2.252 241 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 241 V C 2.229 178.271 176.094 -0.087 0.000 1.056 241 V CA 2.382 64.626 62.300 -0.094 0.000 1.022 241 V CB -0.797 31.018 31.823 -0.014 0.000 0.641 241 V HN 0.289 nan 8.190 nan 0.000 0.445 242 D N -0.312 120.070 120.400 -0.030 0.000 2.182 242 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 242 D C 1.999 178.295 176.300 -0.007 0.000 0.986 242 D CA 1.391 55.384 54.000 -0.012 0.000 0.847 242 D CB -0.153 40.648 40.800 0.001 0.000 0.942 242 D HN 0.450 nan 8.370 nan 0.000 0.467 243 I N 0.465 121.013 120.570 -0.036 0.000 2.406 243 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 243 I C 2.333 178.497 176.117 0.077 0.000 1.122 243 I CA 0.385 61.690 61.300 0.009 0.000 1.431 243 I CB -0.022 37.970 38.000 -0.013 0.000 1.087 243 I HN -0.094 nan 8.210 nan 0.000 0.424 244 I N 1.190 121.669 120.570 -0.152 0.000 2.315 244 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 244 I C 1.182 177.378 176.117 0.131 0.000 1.125 244 I CA 1.345 62.594 61.300 -0.085 0.000 1.392 244 I CB -0.357 37.472 38.000 -0.284 0.000 1.065 244 I HN 0.317 nan 8.210 nan 0.000 0.424 245 N N 0.776 119.523 118.700 0.077 0.000 2.295 245 N HA 0.202 4.942 4.740 -0.000 0.000 0.221 245 N C 1.491 177.035 175.510 0.056 0.000 1.129 245 N CA 0.494 53.599 53.050 0.093 0.000 0.836 245 N CB 0.473 38.993 38.487 0.055 0.000 1.040 245 N HN 0.227 nan 8.380 nan 0.000 0.494 246 A N 1.029 123.912 122.820 0.105 0.000 1.986 246 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 246 A C 2.132 179.628 177.584 -0.147 0.000 1.171 246 A CA 1.500 53.574 52.037 0.063 0.000 0.640 246 A CB -0.145 19.068 19.000 0.355 0.000 0.811 246 A HN 0.190 nan 8.150 nan 0.000 0.451 247 K N -1.511 118.655 120.400 -0.390 0.000 2.361 247 K HA 0.091 4.411 4.320 -0.000 0.000 0.196 247 K C 0.212 176.427 176.600 -0.642 0.000 1.039 247 K CA 0.364 56.292 56.287 -0.598 0.000 1.001 247 K CB 0.105 32.057 32.500 -0.914 0.000 0.795 247 K HN 0.656 nan 8.250 nan 0.000 0.495 248 H N 0.000 119.001 119.070 -0.115 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 248 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496