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 1w32_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHA LVWHPSYQLP NWASDSNANF DATA SEQUENCE RQDFARHIDT VAAHFAGQVK SWDVVNEALF DSADDPDGRG SANGYRQSVF DATA SEQUENCE YRQFGGPEYI DEAFRRARAA DPTAELYYND FNTEENGAKT TALVNLVQRL DATA SEQUENCE LNNGVPIDGV GFQMHVMNDY PSIANIRQAM QKIVALSPTL KIKITELDVR DATA SEQUENCE LNNPYDGNSS NNYTNRNDCA VSCAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 L N 0.591 121.713 121.223 -0.168 0.000 2.042 2 L HA -0.092 4.247 4.340 -0.003 0.000 0.210 2 L C 3.333 180.077 176.870 -0.209 0.000 1.076 2 L CA 2.119 56.804 54.840 -0.259 0.000 0.749 2 L CB -0.570 41.256 42.059 -0.389 0.000 0.893 2 L HN 0.667 nan 8.230 nan 0.000 0.432 3 A N -0.809 121.896 122.820 -0.192 0.000 2.019 3 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 3 A C 2.375 179.873 177.584 -0.142 0.000 1.164 3 A CA 1.883 53.833 52.037 -0.146 0.000 0.644 3 A CB -0.481 18.468 19.000 -0.086 0.000 0.805 3 A HN 0.399 nan 8.150 nan 0.000 0.449 4 S N -0.426 115.203 115.700 -0.118 0.000 2.607 4 S HA 0.128 4.597 4.470 -0.003 0.000 0.224 4 S C 1.170 175.705 174.600 -0.108 0.000 0.969 4 S CA 0.491 58.633 58.200 -0.097 0.000 0.927 4 S CB -0.232 62.927 63.200 -0.069 0.000 0.772 4 S HN 0.538 nan 8.310 nan 0.000 0.533 5 L N 0.428 121.567 121.223 -0.140 0.000 2.607 5 L HA 0.410 4.749 4.340 -0.003 0.000 0.228 5 L C 0.670 177.427 176.870 -0.188 0.000 1.123 5 L CA -0.200 54.558 54.840 -0.137 0.000 0.890 5 L CB -0.072 41.909 42.059 -0.131 0.000 1.103 5 L HN 0.192 nan 8.230 nan 0.000 0.468 6 A N -1.043 121.610 122.820 -0.278 0.000 2.566 6 A HA 0.543 4.861 4.320 -0.003 0.000 0.292 6 A C -0.779 176.575 177.584 -0.384 0.000 1.112 6 A CA -0.481 51.266 52.037 -0.483 0.000 0.707 6 A CB 1.301 19.685 19.000 -1.027 0.000 1.302 6 A HN -0.034 nan 8.150 nan 0.000 0.409 7 D N 0.190 120.382 120.400 -0.346 0.000 2.424 7 D HA 0.313 4.951 4.640 -0.003 0.000 0.220 7 D C -0.638 175.674 176.300 0.019 0.000 1.150 7 D CA 0.719 54.656 54.000 -0.105 0.000 0.831 7 D CB 0.007 40.817 40.800 0.017 0.000 0.981 7 D HN 0.404 nan 8.370 nan 0.000 0.500 8 F N -1.602 118.378 119.950 0.049 0.000 2.620 8 F HA 0.718 5.243 4.527 -0.003 0.000 0.320 8 F C -2.869 172.957 175.800 0.042 0.000 1.069 8 F CA -3.286 54.751 58.000 0.061 0.000 0.953 8 F CB 0.072 39.135 39.000 0.105 0.000 1.322 8 F HN -0.391 nan 8.300 nan 0.000 0.479 9 P HA 0.139 nan 4.420 nan 0.000 0.265 9 P C -0.699 176.698 177.300 0.162 0.000 1.193 9 P CA 0.165 63.350 63.100 0.141 0.000 0.765 9 P CB 0.430 32.193 31.700 0.105 0.000 0.823 10 I N 3.121 123.748 120.570 0.096 0.000 2.420 10 I HA 0.426 4.594 4.170 -0.003 0.000 0.282 10 I C 0.805 177.105 176.117 0.306 0.000 1.019 10 I CA -0.046 61.349 61.300 0.157 0.000 1.130 10 I CB 0.865 38.895 38.000 0.051 0.000 1.262 10 I HN 0.383 nan 8.210 nan 0.000 0.454 11 G N 4.449 113.390 108.800 0.234 0.000 2.685 11 G HA2 0.716 4.674 3.960 -0.003 0.000 0.298 11 G HA3 0.716 4.674 3.960 -0.003 0.000 0.298 11 G C -1.528 173.217 174.900 -0.259 0.000 1.277 11 G CA -0.654 44.482 45.100 0.060 0.000 0.986 11 G HN 0.323 nan 8.290 nan 0.000 0.487 12 V N -0.639 118.971 119.914 -0.507 0.000 2.932 12 V HA 0.732 4.850 4.120 -0.003 0.000 0.307 12 V C -0.184 175.624 176.094 -0.476 0.000 1.147 12 V CA -0.440 61.447 62.300 -0.688 0.000 0.951 12 V CB 1.770 32.749 31.823 -1.407 0.000 1.031 12 V HN 1.446 nan 8.190 nan 0.000 0.426 13 A N 5.275 127.780 122.820 -0.525 0.000 2.409 13 A HA 0.693 5.011 4.320 -0.003 0.000 0.262 13 A C -0.244 176.973 177.584 -0.611 0.000 1.113 13 A CA 0.225 51.806 52.037 -0.760 0.000 0.790 13 A CB 0.643 18.671 19.000 -1.620 0.000 1.046 13 A HN 1.855 nan 8.150 nan 0.000 0.496 14 V N 0.207 119.815 119.914 -0.511 0.000 2.628 14 V HA 0.883 5.001 4.120 -0.003 0.000 0.306 14 V C 0.259 176.119 176.094 -0.390 0.000 1.045 14 V CA -0.468 61.572 62.300 -0.432 0.000 0.905 14 V CB 1.046 32.613 31.823 -0.426 0.000 0.997 14 V HN 1.463 nan 8.190 nan 0.000 0.436 15 A N 3.198 125.812 122.820 -0.342 0.000 2.302 15 A HA 0.910 5.228 4.320 -0.003 0.000 0.285 15 A C 0.662 178.096 177.584 -0.250 0.000 1.105 15 A CA -0.076 51.808 52.037 -0.255 0.000 0.816 15 A CB 1.311 20.192 19.000 -0.199 0.000 1.067 15 A HN 2.468 nan 8.150 nan 0.000 0.489 16 A N 0.938 123.670 122.820 -0.147 0.000 2.639 16 A HA 0.507 4.825 4.320 -0.003 0.000 0.221 16 A C 0.280 177.890 177.584 0.044 0.000 0.879 16 A CA 0.248 52.257 52.037 -0.047 0.000 1.189 16 A CB -0.214 18.776 19.000 -0.016 0.000 1.231 16 A HN 0.769 nan 8.150 nan 0.000 0.457 17 S N 0.426 116.134 115.700 0.013 0.000 2.809 17 S HA 0.537 5.005 4.470 -0.003 0.000 0.248 17 S C 0.659 175.282 174.600 0.038 0.000 1.071 17 S CA 0.303 58.532 58.200 0.049 0.000 1.059 17 S CB 0.318 63.553 63.200 0.058 0.000 0.923 17 S HN 2.097 nan 8.310 nan 0.000 0.516 18 G N 0.746 109.562 108.800 0.027 0.000 2.796 18 G HA2 0.376 4.335 3.960 -0.003 0.000 0.571 18 G HA3 0.376 4.335 3.960 -0.003 0.000 0.571 18 G C 0.217 175.114 174.900 -0.006 0.000 1.370 18 G CA -0.580 44.529 45.100 0.015 0.000 0.856 18 G HN 1.452 nan 8.290 nan 0.000 0.538 19 G N -0.838 107.957 108.800 -0.009 0.000 2.750 19 G HA2 -0.019 3.940 3.960 -0.003 0.000 0.228 19 G HA3 -0.019 3.940 3.960 -0.003 0.000 0.228 19 G C 0.741 175.618 174.900 -0.038 0.000 1.367 19 G CA 0.723 45.811 45.100 -0.020 0.000 0.871 19 G HN 1.723 nan 8.290 nan 0.000 0.560 20 N N 0.072 118.744 118.700 -0.048 0.000 2.309 20 N HA 0.060 4.798 4.740 -0.003 0.000 0.182 20 N C 2.403 177.862 175.510 -0.086 0.000 1.018 20 N CA 1.808 54.822 53.050 -0.061 0.000 0.876 20 N CB -0.359 38.090 38.487 -0.063 0.000 0.972 20 N HN 1.027 nan 8.380 nan 0.000 0.434 21 A N 0.060 122.820 122.820 -0.099 0.000 2.169 21 A HA -0.031 4.287 4.320 -0.003 0.000 0.212 21 A C 0.715 178.201 177.584 -0.163 0.000 1.153 21 A CA -0.130 51.827 52.037 -0.133 0.000 0.756 21 A CB -0.085 18.833 19.000 -0.137 0.000 0.813 21 A HN 0.074 nan 8.150 nan 0.000 0.471 22 D N 0.282 120.603 120.400 -0.130 0.000 2.472 22 D HA -0.007 4.632 4.640 -0.003 0.000 0.248 22 D C 0.930 177.089 176.300 -0.235 0.000 1.174 22 D CA -0.039 53.872 54.000 -0.147 0.000 0.883 22 D CB 0.488 41.257 40.800 -0.052 0.000 1.149 22 D HN 0.160 nan 8.370 nan 0.000 0.488 23 I N 4.672 124.987 120.570 -0.425 0.000 2.394 23 I HA -0.172 3.996 4.170 -0.003 0.000 0.251 23 I C 1.509 177.236 176.117 -0.649 0.000 1.136 23 I CA 1.029 61.947 61.300 -0.638 0.000 1.425 23 I CB -0.211 37.211 38.000 -0.964 0.000 1.079 23 I HN 0.351 nan 8.210 nan 0.000 0.425 24 F N 0.356 120.097 119.950 -0.348 0.000 2.365 24 F HA -0.067 4.458 4.527 -0.003 0.000 0.300 24 F C 2.162 177.870 175.800 -0.153 0.000 1.090 24 F CA 1.439 59.279 58.000 -0.268 0.000 1.408 24 F CB -1.001 37.890 39.000 -0.181 0.000 1.060 24 F HN 0.233 nan 8.300 nan 0.000 0.534 25 T N -5.079 109.485 114.554 0.016 0.000 3.200 25 T HA 0.238 4.586 4.350 -0.003 0.000 0.284 25 T C 0.374 175.055 174.700 -0.033 0.000 1.009 25 T CA -0.148 61.958 62.100 0.010 0.000 0.907 25 T CB 0.006 68.887 68.868 0.022 0.000 1.120 25 T HN -0.011 nan 8.240 nan 0.000 0.534 26 S N 0.571 116.225 115.700 -0.077 0.000 2.622 26 S HA 0.461 4.930 4.470 -0.003 0.000 0.283 26 S C 1.104 175.662 174.600 -0.070 0.000 1.197 26 S CA -0.567 57.586 58.200 -0.079 0.000 1.146 26 S CB 0.784 63.916 63.200 -0.113 0.000 1.007 26 S HN 0.259 nan 8.310 nan 0.000 0.478 27 S N 3.732 119.415 115.700 -0.030 0.000 2.374 27 S HA -0.147 4.322 4.470 -0.003 0.000 0.227 27 S C 2.271 176.859 174.600 -0.021 0.000 1.037 27 S CA 1.641 59.838 58.200 -0.005 0.000 1.024 27 S CB -0.430 62.775 63.200 0.007 0.000 0.861 27 S HN 0.921 nan 8.310 nan 0.000 0.456 28 A N 1.562 124.356 122.820 -0.043 0.000 1.902 28 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 28 A C 2.165 179.692 177.584 -0.094 0.000 1.181 28 A CA 1.431 53.431 52.037 -0.062 0.000 0.623 28 A CB -0.434 18.527 19.000 -0.065 0.000 0.818 28 A HN 0.435 nan 8.150 nan 0.000 0.443 29 R N -0.786 119.647 120.500 -0.111 0.000 2.090 29 R HA -0.078 4.260 4.340 -0.003 0.000 0.228 29 R C 2.483 178.728 176.300 -0.092 0.000 1.110 29 R CA 1.357 57.371 56.100 -0.144 0.000 0.973 29 R CB -0.288 29.904 30.300 -0.182 0.000 0.869 29 R HN 0.665 nan 8.270 nan 0.000 0.440 30 Q N 0.305 120.075 119.800 -0.050 0.000 2.096 30 Q HA -0.152 4.187 4.340 -0.003 0.000 0.204 30 Q C 1.636 177.718 176.000 0.137 0.000 0.982 30 Q CA 1.273 57.146 55.803 0.118 0.000 0.850 30 Q CB -0.117 28.746 28.738 0.209 0.000 0.901 30 Q HN 0.347 nan 8.270 nan 0.000 0.422 31 N N 0.724 119.452 118.700 0.048 0.000 2.120 31 N HA -0.104 4.635 4.740 -0.003 0.000 0.188 31 N C 1.812 177.321 175.510 -0.003 0.000 1.024 31 N CA 0.990 54.054 53.050 0.023 0.000 0.852 31 N CB -0.222 38.260 38.487 -0.007 0.000 1.003 31 N HN 0.254 nan 8.380 nan 0.000 0.424 32 I N 0.431 120.965 120.570 -0.059 0.000 2.226 32 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 32 I C 2.044 178.202 176.117 0.068 0.000 1.100 32 I CA 0.707 61.941 61.300 -0.109 0.000 1.374 32 I CB -0.207 37.578 38.000 -0.358 0.000 1.057 32 I HN -0.092 nan 8.210 nan 0.000 0.413 33 V N 0.655 120.658 119.914 0.148 0.000 2.287 33 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 33 V C 2.615 178.845 176.094 0.227 0.000 1.053 33 V CA 1.996 64.479 62.300 0.305 0.000 1.027 33 V CB -0.765 31.229 31.823 0.286 0.000 0.646 33 V HN 0.390 nan 8.190 nan 0.000 0.447 34 R N -0.233 120.350 120.500 0.139 0.000 2.091 34 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 34 R C 2.250 178.562 176.300 0.021 0.000 1.136 34 R CA 1.658 57.787 56.100 0.048 0.000 0.959 34 R CB -0.379 29.932 30.300 0.018 0.000 0.856 34 R HN 0.534 nan 8.270 nan 0.000 0.437 35 A N 0.136 122.966 122.820 0.016 0.000 1.970 35 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 35 A C 1.575 179.132 177.584 -0.045 0.000 1.170 35 A CA 1.052 53.082 52.037 -0.012 0.000 0.645 35 A CB 0.066 19.059 19.000 -0.012 0.000 0.816 35 A HN 0.261 nan 8.150 nan 0.000 0.447 36 E N -1.924 118.219 120.200 -0.096 0.000 2.364 36 E HA 0.249 4.597 4.350 -0.003 0.000 0.203 36 E C -0.636 175.649 176.600 -0.526 0.000 0.888 36 E CA 0.153 56.351 56.400 -0.337 0.000 0.989 36 E CB 0.243 29.615 29.700 -0.548 0.000 0.985 36 E HN 0.510 nan 8.360 nan 0.000 0.499 37 F N 1.669 121.640 119.950 0.035 0.000 2.575 37 F HA 0.277 4.803 4.527 -0.002 0.000 0.330 37 F C 1.039 176.836 175.800 -0.006 0.000 1.056 37 F CA -0.956 57.054 58.000 0.016 0.000 0.964 37 F CB 0.924 39.939 39.000 0.025 0.000 1.258 37 F HN -0.166 nan 8.300 nan 0.000 0.484 38 N N -0.184 118.628 118.700 0.186 0.000 2.232 38 N HA 0.138 4.876 4.740 -0.003 0.000 0.240 38 N C -0.913 174.640 175.510 0.070 0.000 1.307 38 N CA -0.264 52.836 53.050 0.084 0.000 0.859 38 N CB 0.633 39.135 38.487 0.026 0.000 1.260 38 N HN 0.724 nan 8.380 nan 0.000 0.501 39 Q N 0.590 120.448 119.800 0.096 0.000 2.377 39 Q HA 0.552 4.890 4.340 -0.003 0.000 0.279 39 Q C -1.626 174.375 176.000 0.003 0.000 1.049 39 Q CA -0.963 54.864 55.803 0.039 0.000 0.825 39 Q CB 2.291 31.043 28.738 0.024 0.000 1.401 39 Q HN 0.354 nan 8.270 nan 0.000 0.404 40 I N -1.191 119.365 120.570 -0.022 0.000 2.740 40 I HA 0.719 4.888 4.170 -0.003 0.000 0.303 40 I C -0.856 175.204 176.117 -0.095 0.000 1.044 40 I CA -0.682 60.565 61.300 -0.088 0.000 1.064 40 I CB 2.577 40.541 38.000 -0.059 0.000 1.249 40 I HN 0.381 nan 8.210 nan 0.000 0.433 41 T N 3.522 117.985 114.554 -0.151 0.000 2.829 41 T HA 0.644 4.992 4.350 -0.003 0.000 0.280 41 T C 0.017 174.579 174.700 -0.230 0.000 0.999 41 T CA -0.467 61.554 62.100 -0.132 0.000 0.983 41 T CB 1.568 70.419 68.868 -0.028 0.000 0.968 41 T HN 0.835 nan 8.240 nan 0.000 0.446 42 A N 2.063 124.781 122.820 -0.170 0.000 2.451 42 A HA 0.218 4.537 4.320 -0.003 0.000 0.266 42 A C 1.397 178.879 177.584 -0.170 0.000 1.119 42 A CA -0.303 51.626 52.037 -0.179 0.000 0.786 42 A CB -0.075 18.854 19.000 -0.119 0.000 1.061 42 A HN 1.063 nan 8.150 nan 0.000 0.503 43 E N 2.076 122.084 120.200 -0.320 0.000 2.110 43 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 43 E C 0.691 177.316 176.600 0.042 0.000 0.988 43 E CA 1.727 57.926 56.400 -0.334 0.000 0.804 43 E CB 0.091 29.515 29.700 -0.459 0.000 0.745 43 E HN 0.810 nan 8.360 nan 0.000 0.458 44 N N -0.749 117.925 118.700 -0.042 0.000 2.113 44 N HA 0.031 4.769 4.740 -0.003 0.000 0.236 44 N C 1.463 176.731 175.510 -0.402 0.000 1.263 44 N CA 0.409 53.434 53.050 -0.043 0.000 0.831 44 N CB 0.392 38.878 38.487 -0.001 0.000 1.259 44 N HN 0.224 nan 8.380 nan 0.000 0.469 45 I N -1.680 118.639 120.570 -0.418 0.000 3.735 45 I HA 0.267 4.436 4.170 -0.003 0.000 0.310 45 I C 1.009 176.980 176.117 -0.243 0.000 1.270 45 I CA 0.546 61.468 61.300 -0.630 0.000 1.207 45 I CB -0.180 37.659 38.000 -0.270 0.000 1.013 45 I HN -0.131 nan 8.210 nan 0.000 0.452 46 M N 0.593 120.142 119.600 -0.085 0.000 2.404 46 M HA 0.306 4.784 4.480 -0.003 0.000 0.271 46 M C 0.299 176.722 176.300 0.205 0.000 1.128 46 M CA -0.068 55.292 55.300 0.100 0.000 0.982 46 M CB 0.322 32.936 32.600 0.023 0.000 1.445 46 M HN 0.093 nan 8.290 nan 0.000 0.495 47 K N 0.322 120.843 120.400 0.202 0.000 2.149 47 K HA 0.236 4.555 4.320 -0.003 0.000 0.245 47 K C 1.031 177.889 176.600 0.431 0.000 1.024 47 K CA -0.077 56.408 56.287 0.330 0.000 0.899 47 K CB 0.876 33.615 32.500 0.398 0.000 1.038 47 K HN 0.151 nan 8.250 nan 0.000 0.496 48 M N 0.548 120.342 119.600 0.323 0.000 2.086 48 M HA -0.206 4.272 4.480 -0.003 0.000 0.261 48 M C 2.198 178.742 176.300 0.407 0.000 1.067 48 M CA 2.049 57.566 55.300 0.362 0.000 1.116 48 M CB -0.403 32.270 32.600 0.122 0.000 1.348 48 M HN 0.727 nan 8.290 nan 0.000 0.407 49 S N -0.507 115.293 115.700 0.166 0.000 2.447 49 S HA -0.134 4.334 4.470 -0.003 0.000 0.233 49 S C 1.564 176.231 174.600 0.112 0.000 1.006 49 S CA 0.824 59.064 58.200 0.068 0.000 0.957 49 S CB -0.943 62.125 63.200 -0.219 0.000 0.773 49 S HN 0.475 nan 8.310 nan 0.000 0.507 50 Y N 1.296 121.696 120.300 0.167 0.000 2.574 50 Y HA 0.208 4.756 4.550 -0.003 0.000 0.294 50 Y C 2.130 178.090 175.900 0.099 0.000 1.142 50 Y CA 0.431 58.615 58.100 0.140 0.000 1.314 50 Y CB -0.421 38.133 38.460 0.156 0.000 0.991 50 Y HN 0.254 nan 8.280 nan 0.000 0.555 51 M N -0.953 118.773 119.600 0.210 0.000 2.618 51 M HA 0.043 4.521 4.480 -0.003 0.000 0.240 51 M C -0.990 174.950 176.300 -0.601 0.000 1.123 51 M CA 0.601 55.804 55.300 -0.161 0.000 1.060 51 M CB -1.105 31.442 32.600 -0.087 0.000 1.535 51 M HN 0.084 nan 8.290 nan 0.000 0.507 52 Y N -1.342 118.890 120.300 -0.114 0.000 2.512 52 Y HA 0.458 5.006 4.550 -0.003 0.000 0.348 52 Y C 0.112 175.932 175.900 -0.133 0.000 0.990 52 Y CA -1.126 56.859 58.100 -0.191 0.000 1.033 52 Y CB 1.735 40.074 38.460 -0.201 0.000 1.259 52 Y HN -0.146 nan 8.280 nan 0.000 0.461 53 S N 1.805 117.518 115.700 0.021 0.000 2.640 53 S HA 0.630 5.099 4.470 -0.003 0.000 0.320 53 S C 0.376 174.981 174.600 0.008 0.000 1.097 53 S CA 0.257 58.460 58.200 0.005 0.000 1.092 53 S CB 0.011 63.204 63.200 -0.011 0.000 0.988 53 S HN 1.316 nan 8.310 nan 0.000 0.470 54 G N 4.148 112.944 108.800 -0.007 0.000 2.583 54 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.292 54 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.292 54 G C 1.048 175.934 174.900 -0.025 0.000 1.203 54 G CA 0.860 45.948 45.100 -0.020 0.000 0.987 54 G HN 1.834 nan 8.290 nan 0.000 0.554 55 S N 0.751 116.438 115.700 -0.021 0.000 2.556 55 S HA 0.231 4.699 4.470 -0.003 0.000 0.216 55 S C 0.688 175.293 174.600 0.008 0.000 0.970 55 S CA 0.789 58.969 58.200 -0.032 0.000 0.912 55 S CB -0.136 63.048 63.200 -0.027 0.000 0.790 55 S HN 0.659 nan 8.310 nan 0.000 0.504 56 N N 0.994 119.709 118.700 0.024 0.000 2.466 56 N HA 0.406 5.144 4.740 -0.003 0.000 0.294 56 N C -0.956 174.518 175.510 -0.061 0.000 1.129 56 N CA -0.486 52.573 53.050 0.015 0.000 0.931 56 N CB 0.515 39.019 38.487 0.028 0.000 1.193 56 N HN 0.159 nan 8.380 nan 0.000 0.500 57 F N 0.535 120.427 119.950 -0.098 0.000 2.553 57 F HA 0.099 4.624 4.527 -0.003 0.000 0.356 57 F C 1.384 176.887 175.800 -0.495 0.000 1.142 57 F CA 0.520 58.223 58.000 -0.495 0.000 1.322 57 F CB 0.523 39.197 39.000 -0.544 0.000 1.126 57 F HN 0.175 nan 8.300 nan 0.000 0.599 58 S N 3.145 118.515 115.700 -0.550 0.000 2.720 58 S HA 0.467 4.936 4.470 -0.003 0.000 0.278 58 S C -0.528 173.758 174.600 -0.522 0.000 1.172 58 S CA -0.585 57.388 58.200 -0.379 0.000 1.019 58 S CB 0.064 63.175 63.200 -0.148 0.000 1.049 58 S HN 0.422 nan 8.310 nan 0.000 0.483 59 F N 2.365 122.268 119.950 -0.078 0.000 2.654 59 F HA 0.226 4.751 4.527 -0.003 0.000 0.303 59 F C 2.139 177.976 175.800 0.063 0.000 1.099 59 F CA -0.229 57.731 58.000 -0.067 0.000 1.270 59 F CB 0.005 38.729 39.000 -0.460 0.000 1.024 59 F HN 0.496 nan 8.300 nan 0.000 0.548 60 T N 0.023 114.674 114.554 0.161 0.000 2.635 60 T HA -0.266 4.082 4.350 -0.003 0.000 0.267 60 T C 1.780 176.573 174.700 0.156 0.000 1.040 60 T CA 2.257 64.441 62.100 0.140 0.000 1.156 60 T CB -0.389 68.525 68.868 0.078 0.000 0.863 60 T HN 0.384 nan 8.240 nan 0.000 0.430 61 N N 0.694 119.489 118.700 0.158 0.000 2.216 61 N HA -0.062 4.676 4.740 -0.003 0.000 0.183 61 N C 2.264 177.911 175.510 0.228 0.000 1.017 61 N CA 1.136 54.277 53.050 0.151 0.000 0.861 61 N CB -0.064 38.512 38.487 0.149 0.000 0.986 61 N HN 0.432 nan 8.380 nan 0.000 0.428 62 S N 0.799 116.680 115.700 0.302 0.000 2.383 62 S HA -0.092 4.377 4.470 -0.003 0.000 0.227 62 S C 1.351 176.205 174.600 0.423 0.000 1.026 62 S CA 0.982 59.398 58.200 0.359 0.000 0.981 62 S CB -0.199 63.293 63.200 0.488 0.000 0.818 62 S HN 0.118 nan 8.310 nan 0.000 0.472 63 D N 1.759 122.428 120.400 0.448 0.000 2.123 63 D HA -0.098 4.540 4.640 -0.003 0.000 0.196 63 D C 2.066 178.535 176.300 0.282 0.000 0.992 63 D CA 1.114 55.340 54.000 0.376 0.000 0.833 63 D CB -0.387 40.590 40.800 0.295 0.000 0.954 63 D HN 0.480 nan 8.370 nan 0.000 0.455 64 R N -0.004 120.640 120.500 0.240 0.000 2.081 64 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 64 R C 2.216 178.774 176.300 0.429 0.000 1.131 64 R CA 0.871 57.103 56.100 0.221 0.000 0.960 64 R CB -0.343 29.963 30.300 0.011 0.000 0.856 64 R HN 0.133 nan 8.270 nan 0.000 0.436 65 L N 0.328 121.828 121.223 0.462 0.000 2.056 65 L HA -0.089 4.249 4.340 -0.003 0.000 0.207 65 L C 2.050 179.106 176.870 0.310 0.000 1.078 65 L CA 1.440 56.529 54.840 0.414 0.000 0.749 65 L CB -0.315 41.872 42.059 0.214 0.000 0.901 65 L HN -0.009 nan 8.230 nan 0.000 0.433 66 V N -0.991 119.071 119.914 0.246 0.000 2.407 66 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 66 V C 2.566 178.769 176.094 0.181 0.000 1.055 66 V CA 1.778 64.185 62.300 0.179 0.000 1.049 66 V CB -0.626 31.321 31.823 0.206 0.000 0.662 66 V HN 0.479 nan 8.190 nan 0.000 0.455 67 S N -1.465 114.365 115.700 0.217 0.000 2.355 67 S HA -0.244 4.224 4.470 -0.003 0.000 0.222 67 S C 1.505 176.210 174.600 0.174 0.000 1.031 67 S CA 1.709 60.009 58.200 0.167 0.000 0.993 67 S CB -0.458 62.842 63.200 0.167 0.000 0.859 67 S HN 0.783 nan 8.310 nan 0.000 0.453 68 W N 2.519 123.892 121.300 0.122 0.000 2.335 68 W HA -0.230 4.428 4.660 -0.004 0.000 0.311 68 W C 2.432 178.967 176.519 0.027 0.000 1.213 68 W CA 1.609 59.014 57.345 0.100 0.000 1.274 68 W CB -0.638 28.911 29.460 0.148 0.000 1.148 68 W HN 0.269 nan 8.180 nan 0.000 0.498 69 A N 0.685 123.625 122.820 0.200 0.000 1.883 69 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 69 A C 2.086 179.571 177.584 -0.165 0.000 1.186 69 A CA 2.799 54.838 52.037 0.003 0.000 0.624 69 A CB -1.642 17.420 19.000 0.102 0.000 0.822 69 A HN 0.473 nan 8.150 nan 0.000 0.444 70 A N -1.104 121.667 122.820 -0.081 0.000 2.019 70 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 70 A C 2.022 179.520 177.584 -0.143 0.000 1.164 70 A CA 1.546 53.532 52.037 -0.085 0.000 0.644 70 A CB -0.435 18.546 19.000 -0.031 0.000 0.805 70 A HN 0.685 nan 8.150 nan 0.000 0.449 71 Q N -0.742 118.930 119.800 -0.214 0.000 2.432 71 Q HA 0.080 4.418 4.340 -0.003 0.000 0.205 71 Q C 0.169 175.953 176.000 -0.360 0.000 0.945 71 Q CA 0.421 56.077 55.803 -0.245 0.000 0.924 71 Q CB 0.199 28.805 28.738 -0.220 0.000 1.016 71 Q HN 0.593 nan 8.270 nan 0.000 0.503 72 N N -0.726 117.662 118.700 -0.521 0.000 2.365 72 N HA 0.121 4.859 4.740 -0.003 0.000 0.257 72 N C -0.037 175.259 175.510 -0.357 0.000 1.287 72 N CA 0.538 53.241 53.050 -0.579 0.000 0.882 72 N CB 1.812 39.572 38.487 -1.211 0.000 1.250 72 N HN 0.258 nan 8.380 nan 0.000 0.507 73 G N 1.347 110.009 108.800 -0.230 0.000 2.143 73 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.248 73 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.248 73 G C -0.231 174.618 174.900 -0.085 0.000 0.991 73 G CA 0.018 45.041 45.100 -0.128 0.000 0.689 73 G HN 0.239 nan 8.290 nan 0.000 0.522 74 Q N 0.911 120.652 119.800 -0.099 0.000 2.333 74 Q HA 0.566 4.904 4.340 -0.003 0.000 0.267 74 Q C 0.703 176.688 176.000 -0.025 0.000 1.012 74 Q CA 0.135 55.919 55.803 -0.032 0.000 0.824 74 Q CB 1.745 30.486 28.738 0.006 0.000 1.290 74 Q HN 0.613 nan 8.270 nan 0.000 0.449 75 T N -1.878 112.671 114.554 -0.008 0.000 2.732 75 T HA 0.581 4.929 4.350 -0.003 0.000 0.287 75 T C 0.269 174.957 174.700 -0.020 0.000 0.993 75 T CA -0.533 61.560 62.100 -0.011 0.000 0.966 75 T CB 0.693 69.562 68.868 0.002 0.000 1.047 75 T HN 0.269 nan 8.240 nan 0.000 0.527 76 V N 1.218 121.102 119.914 -0.050 0.000 2.588 76 V HA 0.341 4.459 4.120 -0.003 0.000 0.304 76 V C -0.386 175.632 176.094 -0.127 0.000 1.042 76 V CA -0.938 61.302 62.300 -0.101 0.000 0.877 76 V CB 1.474 33.200 31.823 -0.162 0.000 0.996 76 V HN 1.025 nan 8.190 nan 0.000 0.425 77 H N 3.209 122.141 119.070 -0.229 0.000 2.552 77 H HA 0.490 5.044 4.556 -0.003 0.000 0.311 77 H C 0.292 175.398 175.328 -0.370 0.000 1.071 77 H CA -0.289 55.599 56.048 -0.267 0.000 1.307 77 H CB 1.591 31.247 29.762 -0.178 0.000 1.416 77 H HN 0.852 nan 8.280 nan 0.000 0.464 78 G N 3.090 111.304 108.800 -0.977 0.000 2.364 78 G HA2 0.093 4.051 3.960 -0.003 0.000 0.267 78 G HA3 0.093 4.051 3.960 -0.003 0.000 0.267 78 G C -0.902 173.715 174.900 -0.472 0.000 1.233 78 G CA -0.182 44.219 45.100 -1.164 0.000 0.885 78 G HN 0.793 nan 8.290 nan 0.000 0.490 79 H N 0.942 119.860 119.070 -0.253 0.000 3.036 79 H HA 0.630 5.185 4.556 -0.003 0.000 0.295 79 H C -0.456 174.915 175.328 0.072 0.000 1.124 79 H CA 0.116 56.108 56.048 -0.093 0.000 1.507 79 H CB 0.753 30.467 29.762 -0.081 0.000 1.591 79 H HN 0.765 nan 8.280 nan 0.000 0.510 80 A N 4.273 127.088 122.820 -0.009 0.000 2.604 80 A HA 0.319 4.638 4.320 -0.003 0.000 0.295 80 A C -0.140 177.523 177.584 0.133 0.000 1.067 80 A CA -0.727 51.325 52.037 0.024 0.000 0.683 80 A CB 0.787 19.593 19.000 -0.324 0.000 1.281 80 A HN 0.638 nan 8.150 nan 0.000 0.407 81 L N 0.109 121.348 121.223 0.028 0.000 2.072 81 L HA 0.069 4.407 4.340 -0.003 0.000 0.205 81 L C -0.023 176.828 176.870 -0.033 0.000 1.079 81 L CA 1.215 56.006 54.840 -0.083 0.000 0.752 81 L CB -0.120 41.721 42.059 -0.364 0.000 0.906 81 L HN 0.449 nan 8.230 nan 0.000 0.436 82 V N -1.372 118.501 119.914 -0.067 0.000 2.569 82 V HA 0.404 4.523 4.120 -0.003 0.000 0.301 82 V C -1.571 174.583 176.094 0.100 0.000 1.044 82 V CA -0.625 61.581 62.300 -0.156 0.000 0.874 82 V CB 2.287 33.979 31.823 -0.219 0.000 1.002 82 V HN 0.226 nan 8.190 nan 0.000 0.424 83 W N 5.159 126.409 121.300 -0.083 0.000 3.645 83 W HA 0.440 5.098 4.660 -0.003 0.000 0.285 83 W C 0.805 177.476 176.519 0.254 0.000 1.266 83 W CA -0.891 56.508 57.345 0.089 0.000 1.212 83 W CB 1.185 30.614 29.460 -0.051 0.000 1.306 83 W HN 0.795 nan 8.180 nan 0.000 0.552 84 H N 1.080 120.200 119.070 0.083 0.000 2.436 84 H HA 0.253 4.808 4.556 -0.003 0.000 0.294 84 H C -1.572 173.603 175.328 -0.256 0.000 1.048 84 H CA 0.351 56.420 56.048 0.035 0.000 1.353 84 H CB -1.388 28.432 29.762 0.097 0.000 1.414 84 H HN 0.024 nan 8.280 nan 0.000 0.536 85 P HA -0.036 nan 4.420 nan 0.000 0.264 85 P C 1.129 178.216 177.300 -0.356 0.000 1.193 85 P CA 0.957 63.708 63.100 -0.582 0.000 0.763 85 P CB 0.984 32.225 31.700 -0.765 0.000 0.810 86 S N 3.228 118.838 115.700 -0.150 0.000 2.383 86 S HA -0.272 4.196 4.470 -0.003 0.000 0.229 86 S C 1.864 176.365 174.600 -0.165 0.000 1.030 86 S CA 1.456 59.574 58.200 -0.137 0.000 1.002 86 S CB -1.705 61.461 63.200 -0.057 0.000 0.829 86 S HN 0.594 nan 8.310 nan 0.000 0.467 87 Y N 3.203 123.412 120.300 -0.151 0.000 2.333 87 Y HA 0.033 4.581 4.550 -0.003 0.000 0.290 87 Y C 1.942 177.761 175.900 -0.135 0.000 1.144 87 Y CA 1.097 59.123 58.100 -0.123 0.000 1.228 87 Y CB -0.782 37.627 38.460 -0.086 0.000 0.985 87 Y HN 0.514 nan 8.280 nan 0.000 0.542 88 Q N 0.613 119.734 119.800 -1.131 0.000 2.171 88 Q HA 0.319 4.657 4.340 -0.003 0.000 0.218 88 Q C -0.467 175.253 176.000 -0.467 0.000 0.822 88 Q CA -0.075 55.205 55.803 -0.872 0.000 0.987 88 Q CB -0.432 27.699 28.738 -1.013 0.000 1.144 88 Q HN 0.483 nan 8.270 nan 0.000 0.494 89 L N 2.747 123.712 121.223 -0.430 0.000 2.453 89 L HA 0.294 4.632 4.340 -0.003 0.000 0.272 89 L C -2.022 174.572 176.870 -0.461 0.000 1.182 89 L CA -1.944 52.661 54.840 -0.391 0.000 0.858 89 L CB 0.321 42.156 42.059 -0.373 0.000 1.120 89 L HN 0.047 nan 8.230 nan 0.000 0.474 90 P HA 0.037 nan 4.420 nan 0.000 0.268 90 P C -0.052 176.778 177.300 -0.783 0.000 1.208 90 P CA -0.211 62.396 63.100 -0.821 0.000 0.777 90 P CB 0.475 31.386 31.700 -1.315 0.000 0.875 91 N N 1.196 119.558 118.700 -0.563 0.000 2.289 91 N HA -0.134 4.604 4.740 -0.003 0.000 0.184 91 N C 1.569 176.926 175.510 -0.256 0.000 1.016 91 N CA 1.001 53.845 53.050 -0.343 0.000 0.872 91 N CB -0.504 37.849 38.487 -0.222 0.000 0.973 91 N HN 0.681 nan 8.380 nan 0.000 0.433 92 W N 0.753 121.915 121.300 -0.230 0.000 2.465 92 W HA 0.187 4.846 4.660 -0.003 0.000 0.268 92 W C 0.126 176.580 176.519 -0.108 0.000 1.242 92 W CA 0.030 57.277 57.345 -0.162 0.000 1.248 92 W CB -0.426 28.914 29.460 -0.199 0.000 1.118 92 W HN -0.087 nan 8.180 nan 0.000 0.587 93 A N 2.117 124.586 122.820 -0.585 0.000 3.004 93 A HA 0.405 4.723 4.320 -0.003 0.000 0.286 93 A C -0.228 177.330 177.584 -0.042 0.000 1.632 93 A CA 0.212 51.990 52.037 -0.431 0.000 1.339 93 A CB -0.438 17.959 19.000 -1.006 0.000 1.136 93 A HN 0.137 nan 8.150 nan 0.000 0.577 94 S N 0.233 116.074 115.700 0.235 0.000 2.546 94 S HA 0.340 4.808 4.470 -0.003 0.000 0.274 94 S C 0.101 174.748 174.600 0.079 0.000 1.121 94 S CA -0.614 57.633 58.200 0.077 0.000 0.887 94 S CB 1.128 64.346 63.200 0.029 0.000 1.094 94 S HN 0.497 nan 8.310 nan 0.000 0.474 95 D N 2.172 122.543 120.400 -0.048 0.000 2.309 95 D HA -0.022 4.616 4.640 -0.003 0.000 0.212 95 D C 0.987 177.263 176.300 -0.039 0.000 0.968 95 D CA 0.948 54.893 54.000 -0.091 0.000 0.882 95 D CB 0.128 40.873 40.800 -0.092 0.000 0.918 95 D HN 0.414 nan 8.370 nan 0.000 0.503 96 S N 0.179 115.879 115.700 -0.001 0.000 2.575 96 S HA -0.023 4.445 4.470 -0.003 0.000 0.215 96 S C 0.628 175.253 174.600 0.042 0.000 0.966 96 S CA -0.421 57.784 58.200 0.009 0.000 0.911 96 S CB 0.148 63.348 63.200 0.001 0.000 0.780 96 S HN 0.144 nan 8.310 nan 0.000 0.514 97 N N 1.655 120.413 118.700 0.097 0.000 2.485 97 N HA 0.436 5.174 4.740 -0.003 0.000 0.243 97 N C 0.612 176.206 175.510 0.140 0.000 0.987 97 N CA -0.182 52.953 53.050 0.142 0.000 0.940 97 N CB 1.092 39.726 38.487 0.245 0.000 1.122 97 N HN 0.033 nan 8.380 nan 0.000 0.509 98 A N 3.835 126.702 122.820 0.079 0.000 2.070 98 A HA -0.113 4.205 4.320 -0.003 0.000 0.220 98 A C 1.179 178.806 177.584 0.072 0.000 1.159 98 A CA 1.067 53.136 52.037 0.053 0.000 0.656 98 A CB -0.194 18.821 19.000 0.026 0.000 0.800 98 A HN 0.753 nan 8.150 nan 0.000 0.453 99 N N -1.261 117.496 118.700 0.095 0.000 2.276 99 N HA 0.071 4.809 4.740 -0.003 0.000 0.212 99 N C 0.761 176.337 175.510 0.110 0.000 1.127 99 N CA -0.080 53.013 53.050 0.071 0.000 0.834 99 N CB -0.182 38.325 38.487 0.033 0.000 1.014 99 N HN 0.506 nan 8.380 nan 0.000 0.491 100 F N 2.586 122.561 119.950 0.041 0.000 2.120 100 F HA -0.211 4.314 4.527 -0.003 0.000 0.300 100 F C 2.216 178.061 175.800 0.075 0.000 1.095 100 F CA 1.630 59.705 58.000 0.126 0.000 1.249 100 F CB 0.277 39.347 39.000 0.118 0.000 0.995 100 F HN -0.052 nan 8.300 nan 0.000 0.480 101 R N 0.350 120.990 120.500 0.233 0.000 2.070 101 R HA -0.173 4.165 4.340 -0.003 0.000 0.233 101 R C 2.216 178.569 176.300 0.087 0.000 1.137 101 R CA 1.892 58.055 56.100 0.105 0.000 0.945 101 R CB -1.180 29.085 30.300 -0.058 0.000 0.845 101 R HN 0.489 nan 8.270 nan 0.000 0.430 102 Q N 0.256 120.063 119.800 0.012 0.000 2.084 102 Q HA -0.144 4.195 4.340 -0.003 0.000 0.202 102 Q C 1.542 177.461 176.000 -0.135 0.000 0.978 102 Q CA 1.358 57.147 55.803 -0.023 0.000 0.844 102 Q CB -0.048 28.675 28.738 -0.024 0.000 0.898 102 Q HN 0.317 nan 8.270 nan 0.000 0.426 103 D N 0.018 120.232 120.400 -0.311 0.000 2.178 103 D HA -0.127 4.511 4.640 -0.003 0.000 0.202 103 D C 1.512 177.129 176.300 -1.138 0.000 0.974 103 D CA 0.656 54.204 54.000 -0.753 0.000 0.841 103 D CB -0.232 39.990 40.800 -0.963 0.000 0.953 103 D HN 0.141 nan 8.370 nan 0.000 0.478 104 F N 1.886 121.215 119.950 -1.035 0.000 2.102 104 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 104 F C 2.245 177.967 175.800 -0.130 0.000 1.105 104 F CA 1.732 59.406 58.000 -0.544 0.000 1.239 104 F CB -0.160 38.850 39.000 0.016 0.000 0.991 104 F HN -0.060 nan 8.300 nan 0.000 0.474 105 A N 0.607 123.509 122.820 0.137 0.000 1.902 105 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 105 A C 2.369 179.939 177.584 -0.023 0.000 1.181 105 A CA 1.839 53.929 52.037 0.088 0.000 0.623 105 A CB -0.947 18.137 19.000 0.140 0.000 0.818 105 A HN 0.500 nan 8.150 nan 0.000 0.443 106 R N -1.449 119.024 120.500 -0.045 0.000 2.096 106 R HA -0.216 4.123 4.340 -0.003 0.000 0.235 106 R C 2.140 178.500 176.300 0.101 0.000 1.127 106 R CA 1.959 58.067 56.100 0.013 0.000 0.968 106 R CB -0.466 29.858 30.300 0.040 0.000 0.861 106 R HN 0.790 nan 8.270 nan 0.000 0.440 107 H N 0.090 119.170 119.070 0.016 0.000 2.293 107 H HA -0.071 4.483 4.556 -0.003 0.000 0.300 107 H C 1.939 177.276 175.328 0.016 0.000 1.082 107 H CA 2.465 58.653 56.048 0.232 0.000 1.308 107 H CB -0.093 29.864 29.762 0.325 0.000 1.375 107 H HN 0.179 nan 8.280 nan 0.000 0.495 108 I N 0.399 120.958 120.570 -0.017 0.000 2.202 108 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 108 I C 1.911 177.914 176.117 -0.191 0.000 1.091 108 I CA 1.384 62.582 61.300 -0.170 0.000 1.368 108 I CB -0.250 37.589 38.000 -0.268 0.000 1.058 108 I HN 0.344 nan 8.210 nan 0.000 0.410 109 D N 0.512 120.832 120.400 -0.134 0.000 2.104 109 D HA -0.156 4.482 4.640 -0.003 0.000 0.194 109 D C 2.257 178.452 176.300 -0.174 0.000 0.994 109 D CA 1.774 55.700 54.000 -0.123 0.000 0.830 109 D CB -0.462 40.290 40.800 -0.080 0.000 0.959 109 D HN 0.275 nan 8.370 nan 0.000 0.452 110 T N 0.218 114.626 114.554 -0.242 0.000 2.770 110 T HA -0.045 4.303 4.350 -0.003 0.000 0.263 110 T C 2.262 176.764 174.700 -0.329 0.000 1.039 110 T CA 0.649 62.517 62.100 -0.386 0.000 1.142 110 T CB -0.274 68.088 68.868 -0.843 0.000 0.868 110 T HN -0.042 nan 8.240 nan 0.000 0.435 111 V N 1.748 121.498 119.914 -0.274 0.000 2.307 111 V HA -0.096 4.022 4.120 -0.003 0.000 0.245 111 V C 2.919 178.995 176.094 -0.030 0.000 1.045 111 V CA 1.642 63.882 62.300 -0.100 0.000 1.024 111 V CB -1.187 30.558 31.823 -0.131 0.000 0.651 111 V HN 0.507 nan 8.190 nan 0.000 0.449 112 A N 0.035 122.740 122.820 -0.192 0.000 1.902 112 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 112 A C 2.399 179.991 177.584 0.013 0.000 1.181 112 A CA 2.079 54.042 52.037 -0.123 0.000 0.623 112 A CB -0.751 18.083 19.000 -0.277 0.000 0.818 112 A HN 0.562 nan 8.150 nan 0.000 0.443 113 A N -1.349 121.423 122.820 -0.080 0.000 1.930 113 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 113 A C 2.110 179.604 177.584 -0.149 0.000 1.175 113 A CA 1.632 53.616 52.037 -0.088 0.000 0.627 113 A CB -0.960 17.973 19.000 -0.111 0.000 0.815 113 A HN 0.760 nan 8.150 nan 0.000 0.443 114 H N -1.589 117.258 119.070 -0.372 0.000 2.352 114 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 114 H C 0.947 175.923 175.328 -0.588 0.000 1.097 114 H CA 1.863 57.513 56.048 -0.663 0.000 1.311 114 H CB -0.135 28.796 29.762 -1.384 0.000 1.377 114 H HN 0.479 nan 8.280 nan 0.000 0.504 115 F N 0.867 120.724 119.950 -0.155 0.000 2.732 115 F HA 0.312 4.837 4.527 -0.003 0.000 0.303 115 F C 1.358 177.141 175.800 -0.028 0.000 1.110 115 F CA 0.260 58.218 58.000 -0.071 0.000 1.355 115 F CB -0.157 38.959 39.000 0.194 0.000 1.081 115 F HN 0.097 nan 8.300 nan 0.000 0.565 116 A N 0.218 123.081 122.820 0.073 0.000 2.548 116 A HA 0.395 4.713 4.320 -0.003 0.000 0.247 116 A C 1.585 179.182 177.584 0.022 0.000 1.067 116 A CA 0.868 52.947 52.037 0.069 0.000 0.757 116 A CB -0.734 18.276 19.000 0.017 0.000 0.996 116 A HN 0.932 nan 8.150 nan 0.000 0.504 117 G N 1.561 110.388 108.800 0.045 0.000 2.195 117 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.246 117 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.246 117 G C 0.597 175.509 174.900 0.020 0.000 0.984 117 G CA 0.791 45.903 45.100 0.020 0.000 0.633 117 G HN 0.817 nan 8.290 nan 0.000 0.525 118 Q N -0.875 118.952 119.800 0.044 0.000 2.245 118 Q HA 0.482 4.821 4.340 -0.003 0.000 0.236 118 Q C 0.378 176.387 176.000 0.015 0.000 0.842 118 Q CA 0.413 56.245 55.803 0.048 0.000 0.945 118 Q CB 1.886 30.683 28.738 0.100 0.000 1.122 118 Q HN 0.400 nan 8.270 nan 0.000 0.506 119 V N 0.863 120.769 119.914 -0.015 0.000 2.864 119 V HA 0.186 4.304 4.120 -0.003 0.000 0.314 119 V C 0.520 176.571 176.094 -0.072 0.000 1.073 119 V CA -0.605 61.609 62.300 -0.143 0.000 0.956 119 V CB 2.152 33.719 31.823 -0.427 0.000 1.023 119 V HN 0.016 nan 8.190 nan 0.000 0.435 120 K N 1.303 121.667 120.400 -0.060 0.000 2.186 120 K HA 0.130 4.448 4.320 -0.003 0.000 0.202 120 K C 0.431 177.082 176.600 0.085 0.000 1.052 120 K CA 1.076 57.380 56.287 0.028 0.000 0.965 120 K CB 0.366 32.894 32.500 0.046 0.000 0.746 120 K HN 0.900 nan 8.250 nan 0.000 0.457 121 S N -1.977 113.742 115.700 0.030 0.000 2.595 121 S HA 0.432 4.900 4.470 -0.003 0.000 0.270 121 S C -1.814 172.763 174.600 -0.038 0.000 1.145 121 S CA -1.173 57.163 58.200 0.226 0.000 0.825 121 S CB 0.564 64.053 63.200 0.482 0.000 1.107 121 S HN 0.237 nan 8.310 nan 0.000 0.461 122 W N 0.446 121.858 121.300 0.187 0.000 2.915 122 W HA 0.468 5.127 4.660 -0.002 0.000 0.337 122 W C -1.215 175.320 176.519 0.026 0.000 1.102 122 W CA -0.359 56.948 57.345 -0.063 0.000 1.224 122 W CB 1.572 31.004 29.460 -0.047 0.000 1.416 122 W HN 0.577 nan 8.180 nan 0.000 0.503 123 D N 2.562 123.019 120.400 0.095 0.000 2.383 123 D HA 0.066 4.704 4.640 -0.003 0.000 0.245 123 D C 1.048 177.405 176.300 0.095 0.000 1.263 123 D CA 0.280 54.364 54.000 0.140 0.000 0.936 123 D CB 1.234 42.063 40.800 0.049 0.000 1.053 123 D HN 0.085 nan 8.370 nan 0.000 0.507 124 V N 2.235 122.138 119.914 -0.018 0.000 2.283 124 V HA -0.100 4.019 4.120 -0.003 0.000 0.243 124 V C 1.033 176.981 176.094 -0.244 0.000 1.039 124 V CA 0.987 63.099 62.300 -0.313 0.000 1.016 124 V CB 0.163 31.439 31.823 -0.911 0.000 0.650 124 V HN 0.283 nan 8.190 nan 0.000 0.449 125 V N 0.792 120.636 119.914 -0.117 0.000 2.540 125 V HA 0.486 4.605 4.120 -0.003 0.000 0.302 125 V C -0.793 175.299 176.094 -0.004 0.000 1.035 125 V CA -0.749 61.608 62.300 0.094 0.000 0.873 125 V CB 1.754 33.785 31.823 0.347 0.000 0.992 125 V HN 0.442 nan 8.190 nan 0.000 0.428 126 N N 2.421 121.125 118.700 0.006 0.000 2.372 126 N HA 0.389 5.127 4.740 -0.003 0.000 0.285 126 N C -0.193 175.436 175.510 0.198 0.000 1.008 126 N CA -0.394 52.552 53.050 -0.173 0.000 0.880 126 N CB 1.165 39.286 38.487 -0.611 0.000 1.239 126 N HN 0.764 nan 8.380 nan 0.000 0.484 127 E N 1.098 121.395 120.200 0.161 0.000 2.340 127 E HA -0.235 4.113 4.350 -0.003 0.000 0.240 127 E C -0.077 176.841 176.600 0.530 0.000 1.154 127 E CA 0.567 57.234 56.400 0.445 0.000 0.717 127 E CB -1.532 28.660 29.700 0.818 0.000 1.250 127 E HN 0.612 nan 8.360 nan 0.000 0.386 128 A N 0.006 123.169 122.820 0.571 0.000 2.167 128 A HA 0.109 4.427 4.320 -0.003 0.000 0.214 128 A C 0.979 178.779 177.584 0.359 0.000 1.151 128 A CA 0.337 52.721 52.037 0.578 0.000 0.735 128 A CB 0.211 19.610 19.000 0.664 0.000 0.802 128 A HN 0.275 nan 8.150 nan 0.000 0.467 129 L N -0.502 120.852 121.223 0.218 0.000 2.350 129 L HA 0.352 4.690 4.340 -0.003 0.000 0.275 129 L C 0.218 177.107 176.870 0.032 0.000 1.099 129 L CA -0.866 53.993 54.840 0.031 0.000 0.808 129 L CB 0.805 42.831 42.059 -0.056 0.000 1.149 129 L HN 0.382 nan 8.230 nan 0.000 0.442 130 F N 3.066 122.965 119.950 -0.085 0.000 2.563 130 F HA 0.091 4.616 4.527 -0.003 0.000 0.363 130 F C 0.180 175.932 175.800 -0.081 0.000 1.123 130 F CA 0.282 58.238 58.000 -0.073 0.000 1.307 130 F CB 0.395 39.352 39.000 -0.072 0.000 1.115 130 F HN 0.414 nan 8.300 nan 0.000 0.592 131 D N 3.541 123.269 120.400 -1.120 0.000 2.890 131 D HA 0.134 4.773 4.640 -0.003 0.000 0.233 131 D C 0.081 175.784 176.300 -0.995 0.000 1.306 131 D CA -0.285 53.235 54.000 -0.801 0.000 0.929 131 D CB 2.207 42.792 40.800 -0.358 0.000 1.512 131 D HN 0.578 nan 8.370 nan 0.000 0.568 132 S N 1.703 116.981 115.700 -0.704 0.000 2.419 132 S HA -0.127 4.341 4.470 -0.003 0.000 0.235 132 S C 1.541 176.053 174.600 -0.147 0.000 1.019 132 S CA 1.361 59.392 58.200 -0.281 0.000 0.982 132 S CB 0.171 63.378 63.200 0.011 0.000 0.789 132 S HN 0.599 nan 8.310 nan 0.000 0.490 133 A N 0.158 122.906 122.820 -0.119 0.000 2.345 133 A HA 0.296 4.614 4.320 -0.003 0.000 0.225 133 A C 0.378 177.979 177.584 0.029 0.000 1.243 133 A CA -0.009 52.009 52.037 -0.032 0.000 0.875 133 A CB 0.152 19.137 19.000 -0.025 0.000 0.929 133 A HN 0.316 nan 8.150 nan 0.000 0.502 134 D N -0.404 119.992 120.400 -0.007 0.000 2.584 134 D HA 0.183 4.821 4.640 -0.003 0.000 0.238 134 D C -1.597 174.684 176.300 -0.030 0.000 1.302 134 D CA -0.195 53.846 54.000 0.067 0.000 0.884 134 D CB 0.461 41.417 40.800 0.259 0.000 1.456 134 D HN -0.013 nan 8.370 nan 0.000 0.528 135 D N 3.484 123.864 120.400 -0.034 0.000 2.613 135 D HA 0.235 4.873 4.640 -0.003 0.000 0.312 135 D C -1.709 174.613 176.300 0.036 0.000 1.202 135 D CA -1.990 51.998 54.000 -0.020 0.000 0.825 135 D CB 1.492 42.319 40.800 0.046 0.000 1.113 135 D HN 0.152 nan 8.370 nan 0.000 0.502 136 P HA -0.105 nan 4.420 nan 0.000 0.219 136 P C 0.772 178.096 177.300 0.039 0.000 1.146 136 P CA 0.758 63.889 63.100 0.052 0.000 0.808 136 P CB 0.595 32.343 31.700 0.082 0.000 0.779 137 D N -0.322 120.097 120.400 0.031 0.000 2.219 137 D HA -0.051 4.588 4.640 -0.003 0.000 0.205 137 D C 1.640 177.961 176.300 0.034 0.000 0.970 137 D CA 1.555 55.570 54.000 0.023 0.000 0.851 137 D CB -0.421 40.386 40.800 0.013 0.000 0.943 137 D HN 0.226 nan 8.370 nan 0.000 0.488 138 G N 1.297 110.131 108.800 0.057 0.000 2.155 138 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.257 138 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.257 138 G C 1.009 175.943 174.900 0.057 0.000 0.983 138 G CA 0.338 45.474 45.100 0.060 0.000 0.676 138 G HN 0.336 nan 8.290 nan 0.000 0.528 139 R N 0.078 120.615 120.500 0.062 0.000 2.362 139 R HA 0.450 4.788 4.340 -0.003 0.000 0.227 139 R C 1.616 177.909 176.300 -0.011 0.000 0.905 139 R CA 0.596 56.710 56.100 0.023 0.000 1.067 139 R CB 0.318 30.622 30.300 0.007 0.000 1.078 139 R HN 1.415 nan 8.270 nan 0.000 0.516 140 G N 0.776 109.605 108.800 0.048 0.000 2.796 140 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.226 140 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.226 140 G C -0.540 173.995 174.900 -0.607 0.000 1.381 140 G CA -0.288 44.678 45.100 -0.222 0.000 0.867 140 G HN 0.185 nan 8.290 nan 0.000 0.552 141 S N -0.274 114.744 115.700 -1.136 0.000 2.489 141 S HA 0.655 5.123 4.470 -0.003 0.000 0.277 141 S C 0.574 174.945 174.600 -0.382 0.000 1.230 141 S CA 0.676 58.281 58.200 -0.992 0.000 1.053 141 S CB 0.628 63.161 63.200 -1.111 0.000 0.955 141 S HN 2.127 nan 8.310 nan 0.000 0.488 142 A N 5.318 128.002 122.820 -0.226 0.000 2.582 142 A HA 0.484 4.802 4.320 -0.003 0.000 0.336 142 A C 0.661 178.298 177.584 0.088 0.000 1.445 142 A CA -0.578 51.413 52.037 -0.076 0.000 0.997 142 A CB -0.634 18.297 19.000 -0.115 0.000 1.148 142 A HN 1.017 nan 8.150 nan 0.000 0.514 143 N N 1.117 119.863 118.700 0.076 0.000 2.721 143 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 143 N C 1.052 176.670 175.510 0.180 0.000 1.072 143 N CA 2.409 55.549 53.050 0.150 0.000 0.710 143 N CB -1.109 37.511 38.487 0.222 0.000 0.993 143 N HN 1.943 nan 8.380 nan 0.000 0.547 144 G N -2.751 106.072 108.800 0.037 0.000 2.195 144 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.246 144 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.246 144 G C -0.084 174.758 174.900 -0.097 0.000 0.984 144 G CA 0.381 45.448 45.100 -0.054 0.000 0.633 144 G HN 0.444 nan 8.290 nan 0.000 0.525 145 Y N 0.637 120.933 120.300 -0.007 0.000 2.352 145 Y HA 0.634 5.183 4.550 -0.003 0.000 0.326 145 Y C 1.018 176.856 175.900 -0.103 0.000 1.166 145 Y CA -0.813 57.270 58.100 -0.028 0.000 1.182 145 Y CB 0.865 39.297 38.460 -0.048 0.000 1.216 145 Y HN 0.182 nan 8.280 nan 0.000 0.474 146 R N 2.237 122.826 120.500 0.148 0.000 2.347 146 R HA 0.109 4.447 4.340 -0.003 0.000 0.304 146 R C -0.642 175.594 176.300 -0.107 0.000 1.072 146 R CA -0.179 55.975 56.100 0.090 0.000 0.980 146 R CB 0.426 30.782 30.300 0.094 0.000 0.986 146 R HN 0.775 nan 8.270 nan 0.000 0.448 147 Q N 2.822 122.537 119.800 -0.142 0.000 3.207 147 Q HA 0.076 4.414 4.340 -0.003 0.000 0.335 147 Q C 0.113 176.127 176.000 0.023 0.000 1.374 147 Q CA -0.326 55.382 55.803 -0.158 0.000 1.023 147 Q CB 0.637 29.308 28.738 -0.111 0.000 1.576 147 Q HN 0.663 nan 8.270 nan 0.000 0.515 148 S N -1.437 114.311 115.700 0.080 0.000 2.626 148 S HA 0.061 4.529 4.470 -0.003 0.000 0.257 148 S C 1.225 175.806 174.600 -0.032 0.000 1.288 148 S CA -0.633 57.604 58.200 0.061 0.000 0.980 148 S CB 1.130 64.453 63.200 0.205 0.000 0.975 148 S HN 0.288 nan 8.310 nan 0.000 0.577 149 V N 0.660 120.446 119.914 -0.214 0.000 2.490 149 V HA -0.087 4.032 4.120 -0.003 0.000 0.250 149 V C 1.777 177.610 176.094 -0.435 0.000 1.061 149 V CA 1.843 63.928 62.300 -0.359 0.000 1.064 149 V CB -1.198 30.378 31.823 -0.412 0.000 0.670 149 V HN 0.790 nan 8.190 nan 0.000 0.461 150 F N -0.802 119.110 119.950 -0.063 0.000 2.113 150 F HA -0.092 4.433 4.527 -0.003 0.000 0.297 150 F C 2.255 177.825 175.800 -0.383 0.000 1.103 150 F CA 2.061 59.908 58.000 -0.255 0.000 1.248 150 F CB -1.295 37.284 39.000 -0.702 0.000 0.999 150 F HN 0.252 nan 8.300 nan 0.000 0.475 151 Y N 1.241 121.369 120.300 -0.287 0.000 2.145 151 Y HA -0.203 4.346 4.550 -0.003 0.000 0.286 151 Y C 2.571 178.482 175.900 0.018 0.000 1.145 151 Y CA 1.587 59.707 58.100 0.033 0.000 1.148 151 Y CB -0.309 38.244 38.460 0.154 0.000 0.981 151 Y HN -0.124 nan 8.280 nan 0.000 0.507 152 R N -0.416 120.150 120.500 0.111 0.000 2.073 152 R HA -0.178 4.160 4.340 -0.003 0.000 0.234 152 R C 2.256 178.459 176.300 -0.161 0.000 1.134 152 R CA 1.623 57.717 56.100 -0.009 0.000 0.952 152 R CB -0.375 29.893 30.300 -0.052 0.000 0.850 152 R HN 0.436 nan 8.270 nan 0.000 0.433 153 Q N -0.514 119.102 119.800 -0.307 0.000 2.230 153 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 153 Q C 1.546 177.368 176.000 -0.297 0.000 0.963 153 Q CA 1.125 56.644 55.803 -0.473 0.000 0.866 153 Q CB 0.144 28.137 28.738 -1.242 0.000 0.931 153 Q HN 0.303 nan 8.270 nan 0.000 0.452 154 F N -0.209 119.592 119.950 -0.247 0.000 2.789 154 F HA 0.175 4.700 4.527 -0.003 0.000 0.300 154 F C 1.379 177.061 175.800 -0.196 0.000 1.132 154 F CA 0.599 58.505 58.000 -0.156 0.000 1.404 154 F CB 0.198 39.164 39.000 -0.056 0.000 1.114 154 F HN 0.110 nan 8.300 nan 0.000 0.584 155 G N 0.828 109.556 108.800 -0.120 0.000 2.323 155 G HA2 0.104 4.062 3.960 -0.003 0.000 0.292 155 G HA3 0.104 4.062 3.960 -0.003 0.000 0.292 155 G C 0.541 175.252 174.900 -0.316 0.000 1.040 155 G CA 0.274 45.260 45.100 -0.190 0.000 0.942 155 G HN 1.041 nan 8.290 nan 0.000 0.506 156 G N -1.460 106.946 108.800 -0.656 0.000 2.325 156 G HA2 0.490 4.448 3.960 -0.003 0.000 0.285 156 G HA3 0.490 4.448 3.960 -0.003 0.000 0.285 156 G C -1.881 172.650 174.900 -0.616 0.000 1.303 156 G CA 0.201 44.755 45.100 -0.911 0.000 0.970 156 G HN 0.502 nan 8.290 nan 0.000 0.490 157 P HA 0.093 nan 4.420 nan 0.000 0.245 157 P C 0.994 178.129 177.300 -0.275 0.000 1.212 157 P CA 0.961 63.877 63.100 -0.307 0.000 0.774 157 P CB 0.454 31.785 31.700 -0.614 0.000 0.999 158 E N 1.196 121.312 120.200 -0.141 0.000 2.267 158 E HA -0.223 4.125 4.350 -0.003 0.000 0.197 158 E C 1.871 178.346 176.600 -0.209 0.000 0.998 158 E CA 1.069 57.423 56.400 -0.076 0.000 0.830 158 E CB -1.256 28.497 29.700 0.088 0.000 0.751 158 E HN 0.431 nan 8.360 nan 0.000 0.491 159 Y N -0.814 119.150 120.300 -0.561 0.000 2.256 159 Y HA -0.108 4.440 4.550 -0.003 0.000 0.288 159 Y C 1.816 177.579 175.900 -0.228 0.000 1.155 159 Y CA 1.254 58.720 58.100 -1.057 0.000 1.203 159 Y CB -0.562 37.203 38.460 -1.158 0.000 0.980 159 Y HN 0.041 nan 8.280 nan 0.000 0.530 160 I N 1.045 121.203 120.570 -0.686 0.000 2.163 160 I HA -0.238 3.931 4.170 -0.003 0.000 0.240 160 I C 1.785 177.962 176.117 0.101 0.000 1.081 160 I CA 1.705 62.837 61.300 -0.281 0.000 1.353 160 I CB -0.540 37.285 38.000 -0.291 0.000 1.054 160 I HN 0.168 nan 8.210 nan 0.000 0.407 161 D N 0.795 121.199 120.400 0.006 0.000 2.116 161 D HA -0.262 4.376 4.640 -0.003 0.000 0.193 161 D C 2.009 178.402 176.300 0.154 0.000 0.998 161 D CA 1.392 55.440 54.000 0.079 0.000 0.836 161 D CB -0.237 40.576 40.800 0.021 0.000 0.951 161 D HN 0.295 nan 8.370 nan 0.000 0.449 162 E N 0.467 120.745 120.200 0.130 0.000 2.077 162 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 162 E C 1.922 178.662 176.600 0.233 0.000 0.989 162 E CA 1.359 57.887 56.400 0.213 0.000 0.800 162 E CB -0.386 29.492 29.700 0.298 0.000 0.746 162 E HN 0.214 nan 8.360 nan 0.000 0.452 163 A N -0.277 122.685 122.820 0.237 0.000 1.883 163 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 163 A C 2.123 179.679 177.584 -0.047 0.000 1.186 163 A CA 1.573 53.642 52.037 0.054 0.000 0.624 163 A CB -1.022 17.982 19.000 0.005 0.000 0.822 163 A HN 0.374 nan 8.150 nan 0.000 0.444 164 F N -0.305 119.664 119.950 0.033 0.000 2.102 164 F HA -0.124 4.402 4.527 -0.003 0.000 0.298 164 F C 2.639 178.450 175.800 0.019 0.000 1.105 164 F CA 1.812 59.826 58.000 0.023 0.000 1.239 164 F CB -0.288 38.727 39.000 0.026 0.000 0.991 164 F HN 0.091 nan 8.300 nan 0.000 0.474 165 R N -0.025 120.604 120.500 0.213 0.000 2.091 165 R HA -0.138 4.200 4.340 -0.003 0.000 0.238 165 R C 2.294 178.643 176.300 0.082 0.000 1.136 165 R CA 1.437 57.615 56.100 0.131 0.000 0.959 165 R CB -0.340 30.030 30.300 0.116 0.000 0.856 165 R HN 0.286 nan 8.270 nan 0.000 0.437 166 R N -0.014 120.525 120.500 0.064 0.000 2.090 166 R HA -0.011 4.328 4.340 -0.003 0.000 0.228 166 R C 2.301 178.578 176.300 -0.038 0.000 1.110 166 R CA 1.140 57.250 56.100 0.016 0.000 0.973 166 R CB -0.270 30.038 30.300 0.012 0.000 0.869 166 R HN 0.189 nan 8.270 nan 0.000 0.440 167 A N 1.535 124.309 122.820 -0.077 0.000 1.902 167 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 167 A C 2.169 179.739 177.584 -0.024 0.000 1.181 167 A CA 1.504 53.467 52.037 -0.123 0.000 0.623 167 A CB -0.380 18.490 19.000 -0.218 0.000 0.818 167 A HN 0.133 nan 8.150 nan 0.000 0.443 168 R N 0.332 120.853 120.500 0.034 0.000 2.083 168 R HA -0.069 4.269 4.340 -0.003 0.000 0.237 168 R C 2.091 178.415 176.300 0.040 0.000 1.137 168 R CA 2.156 58.293 56.100 0.062 0.000 0.951 168 R CB -0.868 29.484 30.300 0.087 0.000 0.851 168 R HN 0.378 nan 8.270 nan 0.000 0.434 169 A N -0.006 122.831 122.820 0.029 0.000 1.930 169 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 169 A C 2.338 179.926 177.584 0.006 0.000 1.175 169 A CA 1.598 53.646 52.037 0.020 0.000 0.627 169 A CB -0.895 18.116 19.000 0.020 0.000 0.815 169 A HN 0.509 nan 8.150 nan 0.000 0.443 170 A N -1.350 121.463 122.820 -0.011 0.000 1.968 170 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 170 A C 0.863 178.445 177.584 -0.005 0.000 1.169 170 A CA 1.537 53.558 52.037 -0.026 0.000 0.638 170 A CB -0.012 18.949 19.000 -0.064 0.000 0.812 170 A HN 0.388 nan 8.150 nan 0.000 0.446 171 D N -1.877 118.537 120.400 0.023 0.000 2.381 171 D HA 0.235 4.873 4.640 -0.003 0.000 0.245 171 D C -2.461 173.885 176.300 0.077 0.000 1.297 171 D CA -1.492 52.545 54.000 0.062 0.000 0.931 171 D CB 1.217 42.092 40.800 0.125 0.000 1.334 171 D HN 0.007 nan 8.370 nan 0.000 0.535 172 P HA -0.032 nan 4.420 nan 0.000 0.242 172 P C 1.093 178.435 177.300 0.069 0.000 1.197 172 P CA 0.637 63.773 63.100 0.060 0.000 0.765 172 P CB 0.013 31.738 31.700 0.042 0.000 0.936 173 T N -3.742 110.858 114.554 0.077 0.000 3.067 173 T HA 0.312 4.661 4.350 -0.003 0.000 0.257 173 T C 1.006 175.770 174.700 0.107 0.000 1.105 173 T CA -0.021 62.127 62.100 0.079 0.000 1.104 173 T CB -0.392 68.514 68.868 0.064 0.000 0.925 173 T HN 0.046 nan 8.240 nan 0.000 0.498 174 A N 1.433 124.341 122.820 0.147 0.000 2.354 174 A HA 0.457 4.775 4.320 -0.003 0.000 0.269 174 A C 0.011 177.713 177.584 0.196 0.000 1.109 174 A CA -0.642 51.514 52.037 0.199 0.000 0.800 174 A CB 0.203 19.402 19.000 0.332 0.000 1.045 174 A HN 0.567 nan 8.150 nan 0.000 0.489 175 E N 1.276 121.604 120.200 0.214 0.000 2.259 175 E HA 0.335 4.683 4.350 -0.003 0.000 0.281 175 E C -1.052 175.699 176.600 0.251 0.000 1.037 175 E CA 0.009 56.523 56.400 0.190 0.000 0.854 175 E CB 0.794 30.644 29.700 0.250 0.000 1.051 175 E HN 0.511 nan 8.360 nan 0.000 0.409 176 L N 4.493 125.794 121.223 0.130 0.000 2.280 176 L HA 0.382 4.721 4.340 -0.003 0.000 0.287 176 L C -0.805 176.184 176.870 0.197 0.000 1.023 176 L CA -0.706 54.289 54.840 0.258 0.000 0.819 176 L CB 0.210 42.467 42.059 0.329 0.000 1.212 176 L HN 0.494 nan 8.230 nan 0.000 0.420 177 Y N 1.639 122.180 120.300 0.401 0.000 2.446 177 Y HA 0.328 4.876 4.550 -0.003 0.000 0.338 177 Y C -0.317 175.857 175.900 0.456 0.000 1.055 177 Y CA -0.527 57.805 58.100 0.387 0.000 1.101 177 Y CB 1.805 40.442 38.460 0.294 0.000 1.221 177 Y HN 0.355 nan 8.280 nan 0.000 0.460 178 Y N 3.247 123.860 120.300 0.521 0.000 2.341 178 Y HA 0.397 4.945 4.550 -0.003 0.000 0.340 178 Y C -0.805 175.227 175.900 0.221 0.000 0.997 178 Y CA -0.787 57.546 58.100 0.389 0.000 1.149 178 Y CB 0.559 39.178 38.460 0.264 0.000 1.171 178 Y HN 0.695 nan 8.280 nan 0.000 0.494 179 N N 4.186 122.437 118.700 -0.748 0.000 2.269 179 N HA 0.431 5.169 4.740 -0.003 0.000 0.304 179 N C -1.990 173.179 175.510 -0.568 0.000 1.072 179 N CA -0.355 52.419 53.050 -0.461 0.000 0.802 179 N CB 1.390 39.749 38.487 -0.213 0.000 1.348 179 N HN 0.764 nan 8.380 nan 0.000 0.484 180 D N 0.274 120.498 120.400 -0.295 0.000 2.671 180 D HA 0.331 4.969 4.640 -0.003 0.000 0.273 180 D C -1.456 174.844 176.300 0.000 0.000 1.264 180 D CA -0.328 53.602 54.000 -0.116 0.000 0.788 180 D CB 1.028 41.780 40.800 -0.080 0.000 1.324 180 D HN 0.321 nan 8.370 nan 0.000 0.424 181 F N 0.182 120.126 119.950 -0.010 0.000 2.575 181 F HA 0.563 5.088 4.527 -0.003 0.000 0.330 181 F C 1.006 176.853 175.800 0.079 0.000 1.056 181 F CA -0.726 57.304 58.000 0.050 0.000 0.964 181 F CB 0.642 39.727 39.000 0.140 0.000 1.258 181 F HN 0.252 nan 8.300 nan 0.000 0.484 182 N N -1.116 117.708 118.700 0.208 0.000 2.900 182 N HA -0.226 4.512 4.740 -0.003 0.000 0.240 182 N C 0.993 176.535 175.510 0.054 0.000 0.953 182 N CA 1.701 54.821 53.050 0.118 0.000 0.950 182 N CB -1.735 36.782 38.487 0.049 0.000 1.102 182 N HN 0.987 nan 8.380 nan 0.000 0.593 183 T N -1.479 113.104 114.554 0.049 0.000 3.118 183 T HA -0.061 4.287 4.350 -0.003 0.000 0.260 183 T C 1.385 176.262 174.700 0.295 0.000 1.139 183 T CA 1.142 63.292 62.100 0.084 0.000 1.085 183 T CB 0.073 68.887 68.868 -0.090 0.000 0.934 183 T HN 0.446 nan 8.240 nan 0.000 0.518 184 E N 1.804 122.183 120.200 0.298 0.000 2.478 184 E HA -0.036 4.312 4.350 -0.003 0.000 0.194 184 E C 1.238 177.868 176.600 0.049 0.000 1.045 184 E CA 0.362 56.875 56.400 0.189 0.000 0.868 184 E CB -0.216 29.550 29.700 0.110 0.000 0.885 184 E HN 0.658 nan 8.360 nan 0.000 0.505 185 E N 0.917 121.149 120.200 0.052 0.000 2.358 185 E HA -0.081 4.267 4.350 -0.003 0.000 0.195 185 E C 0.196 176.797 176.600 0.001 0.000 1.010 185 E CA 0.383 56.776 56.400 -0.013 0.000 0.856 185 E CB -0.217 29.523 29.700 0.067 0.000 0.795 185 E HN 0.156 nan 8.360 nan 0.000 0.504 186 N N -0.440 118.282 118.700 0.037 0.000 2.776 186 N HA -0.135 4.603 4.740 -0.003 0.000 0.249 186 N C -0.282 175.250 175.510 0.037 0.000 1.111 186 N CA 0.819 53.889 53.050 0.034 0.000 0.711 186 N CB -1.108 37.384 38.487 0.009 0.000 1.065 186 N HN 0.309 nan 8.380 nan 0.000 0.556 187 G N -1.310 107.518 108.800 0.046 0.000 3.099 187 G HA2 0.669 4.628 3.960 -0.003 0.000 0.151 187 G HA3 0.669 4.628 3.960 -0.003 0.000 0.151 187 G C 1.058 175.978 174.900 0.034 0.000 1.265 187 G CA 0.218 45.346 45.100 0.047 0.000 0.981 187 G HN 0.428 nan 8.290 nan 0.000 0.601 188 A N -0.464 122.376 122.820 0.034 0.000 1.908 188 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 188 A C 2.164 179.754 177.584 0.009 0.000 1.181 188 A CA 2.304 54.356 52.037 0.025 0.000 0.627 188 A CB -0.482 18.542 19.000 0.039 0.000 0.818 188 A HN 0.502 nan 8.150 nan 0.000 0.445 189 K N -1.062 119.338 120.400 0.001 0.000 2.155 189 K HA -0.089 4.229 4.320 -0.003 0.000 0.203 189 K C 1.993 178.573 176.600 -0.033 0.000 1.052 189 K CA 1.530 57.796 56.287 -0.035 0.000 0.948 189 K CB -0.214 32.239 32.500 -0.077 0.000 0.728 189 K HN 0.481 nan 8.250 nan 0.000 0.448 190 T N 0.382 114.938 114.554 0.004 0.000 2.720 190 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 190 T C 1.710 176.410 174.700 0.001 0.000 1.037 190 T CA 1.946 64.061 62.100 0.025 0.000 1.144 190 T CB -0.397 68.508 68.868 0.063 0.000 0.864 190 T HN 0.326 nan 8.240 nan 0.000 0.444 191 T N 1.987 116.539 114.554 -0.003 0.000 2.746 191 T HA -0.019 4.329 4.350 -0.003 0.000 0.267 191 T C 2.411 177.084 174.700 -0.045 0.000 1.039 191 T CA 1.128 63.219 62.100 -0.014 0.000 1.142 191 T CB -0.544 68.321 68.868 -0.005 0.000 0.866 191 T HN 0.444 nan 8.240 nan 0.000 0.444 192 A N 1.201 123.982 122.820 -0.066 0.000 1.933 192 A HA -0.003 4.315 4.320 -0.003 0.000 0.218 192 A C 2.231 179.706 177.584 -0.181 0.000 1.175 192 A CA 1.188 53.145 52.037 -0.133 0.000 0.628 192 A CB -0.746 18.168 19.000 -0.143 0.000 0.814 192 A HN 0.414 nan 8.150 nan 0.000 0.444 193 L N -0.123 121.022 121.223 -0.131 0.000 2.046 193 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 193 L C 2.368 179.166 176.870 -0.119 0.000 1.077 193 L CA 1.860 56.617 54.840 -0.138 0.000 0.747 193 L CB -0.520 41.486 42.059 -0.089 0.000 0.896 193 L HN 0.144 nan 8.230 nan 0.000 0.432 194 V N 0.172 120.045 119.914 -0.068 0.000 2.287 194 V HA -0.364 3.754 4.120 -0.003 0.000 0.248 194 V C 2.439 178.495 176.094 -0.064 0.000 1.053 194 V CA 2.302 64.574 62.300 -0.047 0.000 1.027 194 V CB -0.956 30.856 31.823 -0.019 0.000 0.646 194 V HN 0.647 nan 8.190 nan 0.000 0.447 195 N N -0.303 118.354 118.700 -0.072 0.000 2.120 195 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 195 N C 2.036 177.511 175.510 -0.059 0.000 1.024 195 N CA 1.493 54.511 53.050 -0.052 0.000 0.852 195 N CB -0.029 38.432 38.487 -0.045 0.000 1.003 195 N HN 0.478 nan 8.380 nan 0.000 0.424 196 L N 0.852 121.988 121.223 -0.145 0.000 1.994 196 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 196 L C 2.120 178.893 176.870 -0.162 0.000 1.071 196 L CA 1.141 55.887 54.840 -0.156 0.000 0.745 196 L CB -0.263 41.568 42.059 -0.379 0.000 0.892 196 L HN 0.001 nan 8.230 nan 0.000 0.431 197 V N -0.288 119.514 119.914 -0.187 0.000 2.358 197 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 197 V C 2.477 178.503 176.094 -0.113 0.000 1.047 197 V CA 1.873 64.074 62.300 -0.166 0.000 1.035 197 V CB -0.566 31.184 31.823 -0.122 0.000 0.658 197 V HN 0.537 nan 8.190 nan 0.000 0.452 198 Q N 0.660 120.414 119.800 -0.076 0.000 2.096 198 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 198 Q C 2.314 178.285 176.000 -0.050 0.000 0.982 198 Q CA 2.093 57.865 55.803 -0.053 0.000 0.850 198 Q CB -0.447 28.271 28.738 -0.033 0.000 0.901 198 Q HN 0.580 nan 8.270 nan 0.000 0.422 199 R N -0.533 119.943 120.500 -0.040 0.000 2.081 199 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 199 R C 2.152 178.417 176.300 -0.059 0.000 1.131 199 R CA 1.501 57.584 56.100 -0.028 0.000 0.960 199 R CB -0.355 29.952 30.300 0.012 0.000 0.856 199 R HN 0.377 nan 8.270 nan 0.000 0.436 200 L N 0.702 121.866 121.223 -0.099 0.000 2.046 200 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 200 L C 2.520 179.317 176.870 -0.122 0.000 1.077 200 L CA 1.250 56.005 54.840 -0.143 0.000 0.747 200 L CB -0.495 41.413 42.059 -0.251 0.000 0.896 200 L HN 0.286 nan 8.230 nan 0.000 0.432 201 L N -0.333 120.825 121.223 -0.108 0.000 2.046 201 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 201 L C 2.352 179.188 176.870 -0.056 0.000 1.077 201 L CA 1.050 55.840 54.840 -0.082 0.000 0.747 201 L CB -0.694 41.323 42.059 -0.069 0.000 0.896 201 L HN 0.348 nan 8.230 nan 0.000 0.432 202 N N 0.456 119.128 118.700 -0.047 0.000 2.223 202 N HA -0.173 4.565 4.740 -0.003 0.000 0.185 202 N C 1.283 176.775 175.510 -0.029 0.000 1.016 202 N CA 1.242 54.273 53.050 -0.032 0.000 0.863 202 N CB -0.510 37.962 38.487 -0.024 0.000 0.983 202 N HN 0.479 nan 8.380 nan 0.000 0.429 203 N N -0.225 118.453 118.700 -0.037 0.000 2.398 203 N HA 0.074 4.812 4.740 -0.003 0.000 0.188 203 N C 0.537 176.031 175.510 -0.027 0.000 1.122 203 N CA 0.235 53.267 53.050 -0.029 0.000 0.866 203 N CB 0.342 38.810 38.487 -0.032 0.000 0.970 203 N HN 0.190 nan 8.380 nan 0.000 0.462 204 G N 0.997 109.776 108.800 -0.035 0.000 2.198 204 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.260 204 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.260 204 G C 0.046 174.926 174.900 -0.033 0.000 1.025 204 G CA -0.116 44.966 45.100 -0.030 0.000 0.769 204 G HN 0.141 nan 8.290 nan 0.000 0.507 205 V N 1.789 121.665 119.914 -0.063 0.000 2.614 205 V HA 0.333 4.451 4.120 -0.003 0.000 0.291 205 V C -0.749 175.291 176.094 -0.091 0.000 1.049 205 V CA -0.620 61.637 62.300 -0.073 0.000 1.038 205 V CB 1.387 33.124 31.823 -0.142 0.000 0.980 205 V HN 0.269 nan 8.190 nan 0.000 0.481 206 P HA 0.191 nan 4.420 nan 0.000 0.226 206 P C -0.263 177.044 177.300 0.011 0.000 1.783 206 P CA 0.173 63.282 63.100 0.015 0.000 0.980 206 P CB 0.004 31.753 31.700 0.082 0.000 1.967 207 I N 0.936 121.374 120.570 -0.220 0.000 2.371 207 I HA 0.129 4.297 4.170 -0.003 0.000 0.290 207 I C 0.504 176.541 176.117 -0.133 0.000 1.028 207 I CA -0.205 60.903 61.300 -0.320 0.000 1.345 207 I CB 1.042 38.636 38.000 -0.676 0.000 1.407 207 I HN -0.084 nan 8.210 nan 0.000 0.501 208 D N 5.840 126.185 120.400 -0.090 0.000 2.355 208 D HA 0.242 4.881 4.640 -0.003 0.000 0.206 208 D C 0.531 176.673 176.300 -0.264 0.000 1.010 208 D CA 0.462 54.369 54.000 -0.155 0.000 0.875 208 D CB 0.936 41.643 40.800 -0.155 0.000 0.966 208 D HN 0.701 nan 8.370 nan 0.000 0.512 209 G N -0.471 108.114 108.800 -0.358 0.000 2.576 209 G HA2 0.444 4.402 3.960 -0.003 0.000 0.290 209 G HA3 0.444 4.402 3.960 -0.003 0.000 0.290 209 G C -1.802 173.145 174.900 0.078 0.000 1.442 209 G CA -0.477 44.466 45.100 -0.260 0.000 0.792 209 G HN -0.081 nan 8.290 nan 0.000 0.491 210 V N 0.068 120.168 119.914 0.310 0.000 2.540 210 V HA 0.766 4.884 4.120 -0.003 0.000 0.302 210 V C 0.757 177.068 176.094 0.361 0.000 1.035 210 V CA -0.119 62.370 62.300 0.315 0.000 0.873 210 V CB 1.655 33.573 31.823 0.157 0.000 0.992 210 V HN 1.178 nan 8.190 nan 0.000 0.428 211 G N 3.185 112.113 108.800 0.212 0.000 2.332 211 G HA2 0.610 4.568 3.960 -0.003 0.000 0.310 211 G HA3 0.610 4.568 3.960 -0.003 0.000 0.310 211 G C -1.131 173.711 174.900 -0.096 0.000 1.123 211 G CA -0.229 44.904 45.100 0.054 0.000 0.873 211 G HN 0.419 nan 8.290 nan 0.000 0.460 212 F N 1.102 121.039 119.950 -0.022 0.000 2.388 212 F HA 0.287 4.813 4.527 -0.003 0.000 0.358 212 F C 1.681 177.403 175.800 -0.130 0.000 1.122 212 F CA -0.523 57.453 58.000 -0.039 0.000 1.056 212 F CB 2.136 41.130 39.000 -0.010 0.000 1.155 212 F HN 0.553 nan 8.300 nan 0.000 0.461 213 Q N 2.253 122.026 119.800 -0.045 0.000 2.096 213 Q HA -0.197 4.141 4.340 -0.003 0.000 0.204 213 Q C 0.963 176.764 176.000 -0.332 0.000 0.982 213 Q CA 1.348 56.978 55.803 -0.288 0.000 0.850 213 Q CB -0.088 28.453 28.738 -0.328 0.000 0.901 213 Q HN 0.692 nan 8.270 nan 0.000 0.422 214 M N 0.134 119.672 119.600 -0.103 0.000 2.417 214 M HA -0.176 4.302 4.480 -0.003 0.000 0.205 214 M C -1.479 174.772 176.300 -0.081 0.000 0.452 214 M CA 0.682 55.951 55.300 -0.053 0.000 0.512 214 M CB -1.730 30.833 32.600 -0.061 0.000 1.774 214 M HN 0.259 nan 8.290 nan 0.000 0.874 215 H N -0.678 118.460 119.070 0.114 0.000 3.092 215 H HA 0.522 5.076 4.556 -0.003 0.000 0.263 215 H C 0.487 175.878 175.328 0.106 0.000 1.611 215 H CA -0.063 56.069 56.048 0.139 0.000 1.457 215 H CB 0.085 29.983 29.762 0.226 0.000 1.731 215 H HN 0.414 nan 8.280 nan 0.000 0.532 216 V N 0.163 120.165 119.914 0.147 0.000 3.193 216 V HA 0.507 4.625 4.120 -0.003 0.000 0.320 216 V C 0.172 176.313 176.094 0.078 0.000 1.112 216 V CA -1.170 61.186 62.300 0.094 0.000 1.026 216 V CB 2.054 33.882 31.823 0.008 0.000 1.128 216 V HN 0.388 nan 8.190 nan 0.000 0.452 217 M N 1.255 120.917 119.600 0.103 0.000 2.706 217 M HA 0.470 4.948 4.480 -0.003 0.000 0.304 217 M C 0.844 177.196 176.300 0.087 0.000 1.217 217 M CA -0.757 54.609 55.300 0.109 0.000 0.922 217 M CB 0.994 33.698 32.600 0.174 0.000 1.637 217 M HN 0.756 nan 8.290 nan 0.000 0.492 218 N N 1.145 119.906 118.700 0.102 0.000 2.149 218 N HA -0.128 4.610 4.740 -0.003 0.000 0.188 218 N C 0.205 175.762 175.510 0.079 0.000 1.019 218 N CA 1.421 54.523 53.050 0.087 0.000 0.857 218 N CB 0.137 38.695 38.487 0.117 0.000 0.997 218 N HN 0.534 nan 8.380 nan 0.000 0.426 219 D N -1.997 118.470 120.400 0.113 0.000 2.599 219 D HA 0.089 4.727 4.640 -0.003 0.000 0.249 219 D C -0.854 175.558 176.300 0.187 0.000 1.313 219 D CA -0.141 53.929 54.000 0.116 0.000 0.815 219 D CB 0.675 41.539 40.800 0.107 0.000 1.077 219 D HN 0.178 nan 8.370 nan 0.000 0.492 220 Y N 0.815 121.142 120.300 0.046 0.000 2.465 220 Y HA 0.252 4.800 4.550 -0.003 0.000 0.323 220 Y C -2.811 173.119 175.900 0.049 0.000 1.191 220 Y CA -1.464 56.666 58.100 0.050 0.000 1.082 220 Y CB 2.156 40.656 38.460 0.068 0.000 1.334 220 Y HN -0.229 nan 8.280 nan 0.000 0.449 221 P HA 0.170 nan 4.420 nan 0.000 0.277 221 P C -0.608 176.450 177.300 -0.403 0.000 1.271 221 P CA -0.226 62.201 63.100 -1.123 0.000 0.795 221 P CB 0.912 32.096 31.700 -0.860 0.000 1.101 222 S N -0.091 115.442 115.700 -0.278 0.000 2.572 222 S HA 0.016 4.484 4.470 -0.003 0.000 0.279 222 S C 1.313 175.849 174.600 -0.108 0.000 1.341 222 S CA -0.409 57.721 58.200 -0.117 0.000 1.043 222 S CB -0.249 62.916 63.200 -0.058 0.000 0.887 222 S HN 0.358 nan 8.310 nan 0.000 0.516 223 I N 2.584 123.113 120.570 -0.067 0.000 2.361 223 I HA -0.039 4.129 4.170 -0.003 0.000 0.251 223 I C 2.364 178.446 176.117 -0.059 0.000 1.133 223 I CA 1.602 62.865 61.300 -0.062 0.000 1.413 223 I CB -1.271 36.706 38.000 -0.039 0.000 1.073 223 I HN 0.899 nan 8.210 nan 0.000 0.424 224 A N 0.267 123.059 122.820 -0.046 0.000 1.902 224 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 224 A C 2.148 179.703 177.584 -0.049 0.000 1.181 224 A CA 1.944 53.957 52.037 -0.040 0.000 0.623 224 A CB -0.814 18.172 19.000 -0.025 0.000 0.818 224 A HN 0.525 nan 8.150 nan 0.000 0.443 225 N N 0.024 118.687 118.700 -0.061 0.000 2.142 225 N HA -0.055 4.683 4.740 -0.003 0.000 0.186 225 N C 1.694 177.160 175.510 -0.074 0.000 1.023 225 N CA 1.374 54.386 53.050 -0.063 0.000 0.852 225 N CB -0.387 38.051 38.487 -0.080 0.000 0.998 225 N HN 0.564 nan 8.380 nan 0.000 0.424 226 I N 0.986 121.497 120.570 -0.100 0.000 2.163 226 I HA -0.264 3.904 4.170 -0.003 0.000 0.243 226 I C 2.664 178.698 176.117 -0.138 0.000 1.085 226 I CA 0.983 62.211 61.300 -0.119 0.000 1.347 226 I CB -0.195 37.731 38.000 -0.123 0.000 1.044 226 I HN 0.116 nan 8.210 nan 0.000 0.408 227 R N 0.820 121.257 120.500 -0.105 0.000 2.073 227 R HA -0.259 4.080 4.340 -0.003 0.000 0.234 227 R C 2.381 178.627 176.300 -0.089 0.000 1.134 227 R CA 1.984 58.025 56.100 -0.099 0.000 0.952 227 R CB -0.276 29.984 30.300 -0.067 0.000 0.850 227 R HN 0.380 nan 8.270 nan 0.000 0.433 228 Q N -0.393 119.371 119.800 -0.061 0.000 2.119 228 Q HA -0.130 4.208 4.340 -0.003 0.000 0.201 228 Q C 1.884 177.869 176.000 -0.025 0.000 0.972 228 Q CA 1.544 57.324 55.803 -0.038 0.000 0.847 228 Q CB -0.083 28.641 28.738 -0.022 0.000 0.903 228 Q HN 0.479 nan 8.270 nan 0.000 0.433 229 A N 0.684 123.488 122.820 -0.026 0.000 1.877 229 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 229 A C 2.068 179.670 177.584 0.030 0.000 1.186 229 A CA 1.660 53.720 52.037 0.038 0.000 0.620 229 A CB -0.563 18.487 19.000 0.083 0.000 0.822 229 A HN 0.467 nan 8.150 nan 0.000 0.443 230 M N -1.049 118.444 119.600 -0.178 0.000 2.117 230 M HA -0.232 4.246 4.480 -0.003 0.000 0.262 230 M C 2.454 178.721 176.300 -0.055 0.000 1.065 230 M CA 1.692 56.849 55.300 -0.239 0.000 1.114 230 M CB -0.510 31.851 32.600 -0.398 0.000 1.361 230 M HN 0.505 nan 8.290 nan 0.000 0.408 231 Q N 0.322 120.087 119.800 -0.058 0.000 2.096 231 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 231 Q C 1.974 177.975 176.000 0.002 0.000 0.982 231 Q CA 1.463 57.246 55.803 -0.033 0.000 0.850 231 Q CB -0.135 28.581 28.738 -0.036 0.000 0.901 231 Q HN 0.490 nan 8.270 nan 0.000 0.422 232 K N 0.009 120.423 120.400 0.024 0.000 2.103 232 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 232 K C 1.917 178.549 176.600 0.055 0.000 1.048 232 K CA 0.964 57.273 56.287 0.037 0.000 0.930 232 K CB 0.047 32.576 32.500 0.048 0.000 0.716 232 K HN 0.173 nan 8.250 nan 0.000 0.444 233 I N 0.411 121.044 120.570 0.104 0.000 2.333 233 I HA -0.157 4.011 4.170 -0.003 0.000 0.246 233 I C 2.253 178.415 176.117 0.075 0.000 1.106 233 I CA 0.956 62.328 61.300 0.120 0.000 1.411 233 I CB -0.957 37.195 38.000 0.253 0.000 1.082 233 I HN -0.106 nan 8.210 nan 0.000 0.420 234 V N 1.808 121.755 119.914 0.055 0.000 2.380 234 V HA -0.270 3.848 4.120 -0.003 0.000 0.251 234 V C 2.775 178.871 176.094 0.003 0.000 1.063 234 V CA 1.859 64.168 62.300 0.014 0.000 1.055 234 V CB -1.150 30.658 31.823 -0.024 0.000 0.657 234 V HN 0.468 nan 8.190 nan 0.000 0.455 235 A N -0.607 122.215 122.820 0.004 0.000 2.121 235 A HA -0.060 4.258 4.320 -0.003 0.000 0.218 235 A C 2.094 179.676 177.584 -0.003 0.000 1.154 235 A CA 1.184 53.219 52.037 -0.003 0.000 0.679 235 A CB -0.480 18.519 19.000 -0.002 0.000 0.795 235 A HN 0.561 nan 8.150 nan 0.000 0.458 236 L N -1.083 120.141 121.223 0.001 0.000 2.376 236 L HA 0.045 4.383 4.340 -0.003 0.000 0.219 236 L C 1.052 177.914 176.870 -0.014 0.000 1.133 236 L CA 0.808 55.644 54.840 -0.007 0.000 0.816 236 L CB -0.115 41.939 42.059 -0.008 0.000 0.933 236 L HN 0.427 nan 8.230 nan 0.000 0.449 237 S N -1.603 114.090 115.700 -0.012 0.000 2.547 237 S HA 0.381 4.849 4.470 -0.003 0.000 0.270 237 S C -2.293 172.298 174.600 -0.014 0.000 1.150 237 S CA -0.916 57.274 58.200 -0.017 0.000 0.850 237 S CB 1.780 64.967 63.200 -0.022 0.000 1.118 237 S HN -0.195 nan 8.310 nan 0.000 0.461 238 P HA 0.135 nan 4.420 nan 0.000 0.241 238 P C 0.881 178.173 177.300 -0.013 0.000 1.191 238 P CA 0.826 63.918 63.100 -0.014 0.000 0.771 238 P CB -0.059 31.634 31.700 -0.012 0.000 0.929 239 T N -4.694 109.851 114.554 -0.014 0.000 2.966 239 T HA 0.161 4.509 4.350 -0.003 0.000 0.254 239 T C 0.531 175.223 174.700 -0.013 0.000 0.961 239 T CA -0.283 61.810 62.100 -0.012 0.000 0.915 239 T CB -0.765 68.096 68.868 -0.011 0.000 1.186 239 T HN -0.113 nan 8.240 nan 0.000 0.505 240 L N 3.245 124.458 121.223 -0.016 0.000 2.601 240 L HA 0.241 4.580 4.340 -0.003 0.000 0.277 240 L C 0.084 176.962 176.870 0.013 0.000 1.219 240 L CA 0.374 55.206 54.840 -0.014 0.000 0.915 240 L CB 0.043 42.097 42.059 -0.008 0.000 1.160 240 L HN 0.155 nan 8.230 nan 0.000 0.494 241 K N 5.767 126.179 120.400 0.020 0.000 2.126 241 K HA 0.502 4.820 4.320 -0.003 0.000 0.257 241 K C -0.775 175.947 176.600 0.203 0.000 1.007 241 K CA -0.736 55.608 56.287 0.095 0.000 0.928 241 K CB 1.134 33.714 32.500 0.133 0.000 1.013 241 K HN 0.437 nan 8.250 nan 0.000 0.473 242 I N 1.933 122.632 120.570 0.216 0.000 2.465 242 I HA 0.324 4.492 4.170 -0.003 0.000 0.291 242 I C -0.432 175.900 176.117 0.358 0.000 1.014 242 I CA -0.616 60.865 61.300 0.302 0.000 1.093 242 I CB 1.524 39.630 38.000 0.178 0.000 1.267 242 I HN 0.596 nan 8.210 nan 0.000 0.431 243 K N 6.328 126.918 120.400 0.316 0.000 2.443 243 K HA 0.613 4.931 4.320 -0.003 0.000 0.252 243 K C -1.325 175.288 176.600 0.022 0.000 0.933 243 K CA -0.570 55.748 56.287 0.053 0.000 0.792 243 K CB 2.192 34.467 32.500 -0.375 0.000 1.185 243 K HN 0.516 nan 8.250 nan 0.000 0.425 244 I N 4.390 124.875 120.570 -0.141 0.000 2.312 244 I HA 0.063 4.232 4.170 -0.003 0.000 0.291 244 I C 1.263 177.276 176.117 -0.175 0.000 1.031 244 I CA -0.145 61.070 61.300 -0.141 0.000 1.293 244 I CB 1.541 39.388 38.000 -0.256 0.000 1.403 244 I HN 0.843 nan 8.210 nan 0.000 0.484 245 T N 0.844 115.295 114.554 -0.170 0.000 3.023 245 T HA 0.186 4.535 4.350 -0.003 0.000 0.249 245 T C 0.781 175.382 174.700 -0.164 0.000 1.050 245 T CA 0.196 62.172 62.100 -0.208 0.000 1.088 245 T CB 0.143 68.868 68.868 -0.239 0.000 0.946 245 T HN 0.599 nan 8.240 nan 0.000 0.480 246 E N 0.917 120.960 120.200 -0.262 0.000 3.918 246 E HA 0.303 4.651 4.350 -0.003 0.000 0.183 246 E C -1.086 175.409 176.600 -0.174 0.000 1.021 246 E CA -0.466 55.740 56.400 -0.324 0.000 1.431 246 E CB 0.711 29.731 29.700 -1.133 0.000 1.140 246 E HN 0.212 nan 8.360 nan 0.000 0.435 247 L N 2.905 124.131 121.223 0.005 0.000 2.499 247 L HA 0.139 4.477 4.340 -0.003 0.000 0.273 247 L C -0.546 176.478 176.870 0.258 0.000 1.195 247 L CA 0.727 55.603 54.840 0.059 0.000 0.882 247 L CB 0.106 42.212 42.059 0.077 0.000 1.133 247 L HN 0.157 nan 8.230 nan 0.000 0.483 248 D N 3.047 123.594 120.400 0.244 0.000 2.622 248 D HA 0.522 5.160 4.640 -0.003 0.000 0.255 248 D C -1.484 174.892 176.300 0.127 0.000 1.246 248 D CA -0.574 53.617 54.000 0.317 0.000 0.795 248 D CB 1.527 42.620 40.800 0.488 0.000 1.369 248 D HN 0.224 nan 8.370 nan 0.000 0.425 249 V N 0.610 120.592 119.914 0.112 0.000 2.462 249 V HA 0.431 4.549 4.120 -0.003 0.000 0.288 249 V C -0.198 175.973 176.094 0.128 0.000 1.020 249 V CA -0.770 61.540 62.300 0.016 0.000 0.857 249 V CB 1.250 32.961 31.823 -0.187 0.000 1.013 249 V HN 0.428 nan 8.190 nan 0.000 0.431 250 R N 2.901 123.456 120.500 0.092 0.000 2.340 250 R HA 0.368 4.706 4.340 -0.003 0.000 0.300 250 R C 0.564 176.988 176.300 0.208 0.000 1.069 250 R CA -0.544 55.635 56.100 0.132 0.000 0.984 250 R CB 1.114 31.387 30.300 -0.046 0.000 1.003 250 R HN 0.535 nan 8.270 nan 0.000 0.459 251 L N 1.693 123.105 121.223 0.315 0.000 2.240 251 L HA -0.010 4.328 4.340 -0.003 0.000 0.211 251 L C 0.351 177.434 176.870 0.356 0.000 1.106 251 L CA 1.347 56.400 54.840 0.355 0.000 0.793 251 L CB -0.289 42.045 42.059 0.459 0.000 0.927 251 L HN 0.487 nan 8.230 nan 0.000 0.446 252 N N 0.673 119.590 118.700 0.361 0.000 2.437 252 N HA 0.108 4.846 4.740 -0.003 0.000 0.259 252 N C -0.698 174.969 175.510 0.262 0.000 0.983 252 N CA -0.131 53.084 53.050 0.274 0.000 0.937 252 N CB 0.813 39.394 38.487 0.157 0.000 1.122 252 N HN -0.038 nan 8.380 nan 0.000 0.499 253 N N 3.176 121.952 118.700 0.126 0.000 2.485 253 N HA 0.327 5.065 4.740 -0.003 0.000 0.243 253 N C -2.261 173.201 175.510 -0.081 0.000 0.987 253 N CA -2.003 51.082 53.050 0.059 0.000 0.940 253 N CB 1.412 39.948 38.487 0.081 0.000 1.122 253 N HN 0.222 nan 8.380 nan 0.000 0.509 254 P HA 0.142 nan 4.420 nan 0.000 0.255 254 P C -0.606 176.184 177.300 -0.849 0.000 1.357 254 P CA 0.604 63.359 63.100 -0.575 0.000 0.839 254 P CB -0.285 30.996 31.700 -0.700 0.000 1.356 255 Y N -1.317 118.974 120.300 -0.016 0.000 2.767 255 Y HA 0.123 4.671 4.550 -0.003 0.000 0.254 255 Y C 1.105 176.962 175.900 -0.072 0.000 1.133 255 Y CA -0.498 57.571 58.100 -0.052 0.000 1.225 255 Y CB 0.048 38.457 38.460 -0.085 0.000 1.312 255 Y HN -0.046 nan 8.280 nan 0.000 0.560 256 D N -0.611 119.805 120.400 0.027 0.000 2.328 256 D HA 0.164 4.802 4.640 -0.003 0.000 0.226 256 D C 1.843 178.146 176.300 0.006 0.000 1.066 256 D CA 0.751 54.758 54.000 0.011 0.000 0.861 256 D CB 0.057 40.867 40.800 0.016 0.000 0.912 256 D HN 0.326 nan 8.370 nan 0.000 0.521 257 G N 0.284 109.087 108.800 0.006 0.000 2.162 257 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 257 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 257 G C -0.001 174.894 174.900 -0.009 0.000 0.976 257 G CA 0.132 45.233 45.100 0.002 0.000 0.655 257 G HN 0.620 nan 8.290 nan 0.000 0.533 258 N N -0.075 118.613 118.700 -0.019 0.000 2.549 258 N HA 0.486 5.224 4.740 -0.003 0.000 0.281 258 N C 1.076 176.559 175.510 -0.045 0.000 1.084 258 N CA 0.219 53.252 53.050 -0.028 0.000 0.862 258 N CB 1.426 39.898 38.487 -0.025 0.000 1.333 258 N HN 0.246 nan 8.380 nan 0.000 0.523 259 S N 0.817 116.490 115.700 -0.046 0.000 2.501 259 S HA -0.001 4.467 4.470 -0.003 0.000 0.220 259 S C 1.267 175.827 174.600 -0.065 0.000 0.997 259 S CA 0.275 58.441 58.200 -0.057 0.000 0.919 259 S CB -0.009 63.161 63.200 -0.050 0.000 0.778 259 S HN 0.372 nan 8.310 nan 0.000 0.523 260 S N 3.607 119.271 115.700 -0.060 0.000 2.423 260 S HA -0.065 4.403 4.470 -0.003 0.000 0.231 260 S C 1.607 176.143 174.600 -0.106 0.000 1.014 260 S CA 1.122 59.282 58.200 -0.068 0.000 0.965 260 S CB -0.503 62.666 63.200 -0.051 0.000 0.785 260 S HN 0.889 nan 8.310 nan 0.000 0.495 261 N N 1.627 120.256 118.700 -0.118 0.000 2.336 261 N HA 0.011 4.749 4.740 -0.003 0.000 0.189 261 N C -0.577 174.767 175.510 -0.276 0.000 1.113 261 N CA -0.102 52.836 53.050 -0.186 0.000 0.858 261 N CB -0.815 37.595 38.487 -0.128 0.000 0.970 261 N HN 0.384 nan 8.380 nan 0.000 0.471 262 N N 0.347 118.932 118.700 -0.191 0.000 2.488 262 N HA 0.052 4.790 4.740 -0.003 0.000 0.274 262 N C -1.129 174.293 175.510 -0.147 0.000 1.111 262 N CA -0.457 52.507 53.050 -0.143 0.000 0.974 262 N CB 0.388 38.829 38.487 -0.076 0.000 1.089 262 N HN 0.108 nan 8.380 nan 0.000 0.465 263 Y N 1.018 121.370 120.300 0.086 0.000 2.539 263 Y HA 0.059 4.607 4.550 -0.003 0.000 0.352 263 Y C 1.777 177.748 175.900 0.118 0.000 1.004 263 Y CA -0.455 57.733 58.100 0.147 0.000 1.278 263 Y CB 0.396 39.039 38.460 0.305 0.000 1.136 263 Y HN 0.583 nan 8.280 nan 0.000 0.528 264 T N -1.762 112.901 114.554 0.182 0.000 3.060 264 T HA 0.080 4.428 4.350 -0.003 0.000 0.249 264 T C 0.404 175.142 174.700 0.063 0.000 1.079 264 T CA -0.171 61.969 62.100 0.066 0.000 1.013 264 T CB 0.096 68.972 68.868 0.014 0.000 0.975 264 T HN 0.433 nan 8.240 nan 0.000 0.518 265 N N 0.831 119.620 118.700 0.149 0.000 2.362 265 N HA 0.321 5.059 4.740 -0.003 0.000 0.298 265 N C 0.789 176.419 175.510 0.200 0.000 1.048 265 N CA -0.484 52.636 53.050 0.117 0.000 0.858 265 N CB 2.062 40.612 38.487 0.104 0.000 1.218 265 N HN -0.064 nan 8.380 nan 0.000 0.488 266 R N 2.664 123.224 120.500 0.100 0.000 2.139 266 R HA -0.003 4.335 4.340 -0.003 0.000 0.243 266 R C 0.756 177.248 176.300 0.320 0.000 1.145 266 R CA 1.682 57.862 56.100 0.134 0.000 0.976 266 R CB -0.337 29.970 30.300 0.011 0.000 0.866 266 R HN 0.589 nan 8.270 nan 0.000 0.449 267 N N 0.710 119.525 118.700 0.192 0.000 2.494 267 N HA -0.085 4.653 4.740 -0.003 0.000 0.182 267 N C 0.549 176.092 175.510 0.055 0.000 1.076 267 N CA 0.937 54.060 53.050 0.123 0.000 0.908 267 N CB -0.091 38.438 38.487 0.070 0.000 0.967 267 N HN 0.290 nan 8.380 nan 0.000 0.449 268 D N 0.151 120.603 120.400 0.086 0.000 2.104 268 D HA -0.063 4.575 4.640 -0.003 0.000 0.194 268 D C 0.856 176.875 176.300 -0.468 0.000 0.994 268 D CA 0.989 54.935 54.000 -0.090 0.000 0.830 268 D CB -0.007 40.831 40.800 0.064 0.000 0.959 268 D HN 0.254 nan 8.370 nan 0.000 0.452 269 C N 0.187 118.930 119.300 -0.930 0.000 2.849 269 C HA 0.617 5.075 4.460 -0.003 0.000 0.271 269 C C 1.947 176.311 174.990 -1.044 0.000 1.519 269 C CA -0.769 57.403 59.018 -1.411 0.000 1.783 269 C CB -0.464 25.722 27.740 -2.589 0.000 2.869 269 C HN 0.248 nan 8.230 nan 0.000 0.527 270 A N 0.643 123.238 122.820 -0.374 0.000 1.969 270 A HA 0.036 4.355 4.320 -0.003 0.000 0.218 270 A C 1.858 179.386 177.584 -0.094 0.000 1.169 270 A CA 2.156 54.166 52.037 -0.046 0.000 0.635 270 A CB -0.057 19.000 19.000 0.095 0.000 0.810 270 A HN 0.384 nan 8.150 nan 0.000 0.445 271 V N -2.433 117.389 119.914 -0.152 0.000 2.950 271 V HA 0.283 4.402 4.120 -0.003 0.000 0.231 271 V C 0.748 176.757 176.094 -0.141 0.000 1.205 271 V CA 1.071 63.308 62.300 -0.105 0.000 1.239 271 V CB 0.524 32.305 31.823 -0.070 0.000 1.050 271 V HN 0.434 nan 8.190 nan 0.000 0.498 272 S N -0.628 114.963 115.700 -0.182 0.000 2.543 272 S HA 0.618 5.086 4.470 -0.003 0.000 0.273 272 S C -1.200 173.269 174.600 -0.219 0.000 1.152 272 S CA -0.194 57.904 58.200 -0.171 0.000 0.910 272 S CB 1.274 64.413 63.200 -0.102 0.000 1.105 272 S HN 0.914 nan 8.310 nan 0.000 0.465 273 C N 2.108 121.269 119.300 -0.231 0.000 3.292 273 C HA 0.864 5.323 4.460 -0.003 0.000 0.338 273 C C 1.673 176.593 174.990 -0.116 0.000 1.323 273 C CA -0.055 58.837 59.018 -0.210 0.000 1.232 273 C CB 0.639 28.103 27.740 -0.459 0.000 1.517 273 C HN 1.290 nan 8.230 nan 0.000 0.470 274 A N 1.279 124.101 122.820 0.004 0.000 1.908 274 A HA 0.190 4.508 4.320 -0.003 0.000 0.218 274 A C 2.198 179.817 177.584 0.059 0.000 1.181 274 A CA 2.807 54.871 52.037 0.046 0.000 0.627 274 A CB -1.449 17.602 19.000 0.085 0.000 0.818 274 A HN 2.206 nan 8.150 nan 0.000 0.445 275 G N -0.107 108.763 108.800 0.116 0.000 2.469 275 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.220 275 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.220 275 G C 1.511 176.424 174.900 0.022 0.000 1.136 275 G CA 1.146 46.320 45.100 0.124 0.000 0.759 275 G HN 0.465 nan 8.290 nan 0.000 0.562 276 L N 0.320 121.491 121.223 -0.087 0.000 2.141 276 L HA -0.027 4.311 4.340 -0.003 0.000 0.209 276 L C 2.420 179.289 176.870 -0.002 0.000 1.094 276 L CA 1.006 55.809 54.840 -0.062 0.000 0.763 276 L CB -0.305 41.668 42.059 -0.143 0.000 0.908 276 L HN 0.111 nan 8.230 nan 0.000 0.437 277 D N -0.183 120.215 120.400 -0.003 0.000 2.123 277 D HA -0.177 4.461 4.640 -0.003 0.000 0.200 277 D C 2.200 178.526 176.300 0.043 0.000 0.976 277 D CA 0.886 54.896 54.000 0.016 0.000 0.831 277 D CB -0.124 40.682 40.800 0.009 0.000 0.974 277 D HN 0.069 nan 8.370 nan 0.000 0.469 278 R N 1.303 121.837 120.500 0.055 0.000 2.096 278 R HA -0.114 4.224 4.340 -0.003 0.000 0.235 278 R C 2.034 178.389 176.300 0.091 0.000 1.127 278 R CA 1.432 57.574 56.100 0.070 0.000 0.968 278 R CB -0.615 29.733 30.300 0.078 0.000 0.861 278 R HN 0.209 nan 8.270 nan 0.000 0.440 279 Q N 0.278 120.145 119.800 0.112 0.000 2.124 279 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 279 Q C 1.880 178.020 176.000 0.233 0.000 0.977 279 Q CA 1.992 57.902 55.803 0.178 0.000 0.850 279 Q CB -0.116 28.749 28.738 0.211 0.000 0.901 279 Q HN 0.389 nan 8.270 nan 0.000 0.429 280 K N -0.149 120.339 120.400 0.147 0.000 2.009 280 K HA -0.196 4.123 4.320 -0.003 0.000 0.210 280 K C 1.933 178.606 176.600 0.122 0.000 1.049 280 K CA 1.475 57.834 56.287 0.120 0.000 0.929 280 K CB -0.313 32.220 32.500 0.055 0.000 0.714 280 K HN 0.260 nan 8.250 nan 0.000 0.440 281 A N 1.112 123.984 122.820 0.088 0.000 1.972 281 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 281 A C 2.091 179.717 177.584 0.071 0.000 1.169 281 A CA 1.630 53.707 52.037 0.067 0.000 0.635 281 A CB -0.506 18.523 19.000 0.049 0.000 0.810 281 A HN 0.339 nan 8.150 nan 0.000 0.446 282 R N -1.141 119.406 120.500 0.079 0.000 2.062 282 R HA -0.092 4.246 4.340 -0.003 0.000 0.231 282 R C 1.777 178.086 176.300 0.015 0.000 1.136 282 R CA 1.812 57.929 56.100 0.028 0.000 0.948 282 R CB -1.113 29.189 30.300 0.003 0.000 0.845 282 R HN 0.533 nan 8.270 nan 0.000 0.430 283 Y N 0.873 121.191 120.300 0.030 0.000 2.165 283 Y HA -0.231 4.317 4.550 -0.003 0.000 0.286 283 Y C 2.384 178.289 175.900 0.008 0.000 1.155 283 Y CA 2.290 60.403 58.100 0.021 0.000 1.164 283 Y CB -0.270 38.201 38.460 0.019 0.000 0.978 283 Y HN 0.143 nan 8.280 nan 0.000 0.513 284 K N 0.744 121.241 120.400 0.162 0.000 2.026 284 K HA -0.253 4.065 4.320 -0.003 0.000 0.208 284 K C 2.060 178.697 176.600 0.062 0.000 1.048 284 K CA 1.959 58.300 56.287 0.089 0.000 0.929 284 K CB -0.213 32.324 32.500 0.062 0.000 0.713 284 K HN 0.581 nan 8.250 nan 0.000 0.439 285 E N 0.386 120.613 120.200 0.045 0.000 2.150 285 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 285 E C 2.013 178.621 176.600 0.013 0.000 0.985 285 E CA 1.060 57.474 56.400 0.023 0.000 0.814 285 E CB -0.278 29.428 29.700 0.010 0.000 0.752 285 E HN 0.386 nan 8.360 nan 0.000 0.466 286 I N 1.281 121.854 120.570 0.005 0.000 2.233 286 I HA -0.210 3.959 4.170 -0.003 0.000 0.243 286 I C 2.447 178.582 176.117 0.030 0.000 1.093 286 I CA 0.694 61.987 61.300 -0.012 0.000 1.380 286 I CB -0.082 37.882 38.000 -0.060 0.000 1.067 286 I HN 0.024 nan 8.210 nan 0.000 0.413 287 V N 0.466 120.415 119.914 0.058 0.000 2.343 287 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 287 V C 2.409 178.580 176.094 0.128 0.000 1.051 287 V CA 1.781 64.138 62.300 0.095 0.000 1.036 287 V CB -0.746 31.137 31.823 0.100 0.000 0.654 287 V HN 0.468 nan 8.190 nan 0.000 0.451 288 Q N -0.238 119.612 119.800 0.083 0.000 2.084 288 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 288 Q C 2.440 178.470 176.000 0.051 0.000 0.978 288 Q CA 1.823 57.666 55.803 0.066 0.000 0.844 288 Q CB -0.416 28.346 28.738 0.040 0.000 0.898 288 Q HN 0.685 nan 8.270 nan 0.000 0.426 289 A N 0.188 123.029 122.820 0.036 0.000 1.902 289 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 289 A C 1.885 179.472 177.584 0.005 0.000 1.181 289 A CA 1.369 53.407 52.037 0.002 0.000 0.623 289 A CB -0.892 18.094 19.000 -0.025 0.000 0.818 289 A HN 0.522 nan 8.150 nan 0.000 0.443 290 Y N 0.615 120.858 120.300 -0.094 0.000 2.128 290 Y HA -0.216 4.332 4.550 -0.003 0.000 0.284 290 Y C 1.981 177.815 175.900 -0.109 0.000 1.154 290 Y CA 2.079 60.104 58.100 -0.125 0.000 1.149 290 Y CB -0.327 38.058 38.460 -0.126 0.000 0.976 290 Y HN 0.224 nan 8.280 nan 0.000 0.505 291 L N 0.112 121.360 121.223 0.042 0.000 2.083 291 L HA -0.209 4.129 4.340 -0.003 0.000 0.209 291 L C 2.578 179.396 176.870 -0.086 0.000 1.083 291 L CA 1.903 56.726 54.840 -0.028 0.000 0.752 291 L CB -0.604 41.516 42.059 0.101 0.000 0.899 291 L HN 0.335 nan 8.230 nan 0.000 0.433 292 E N -0.023 120.142 120.200 -0.059 0.000 2.152 292 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 292 E C 2.027 178.572 176.600 -0.091 0.000 0.983 292 E CA 1.495 57.860 56.400 -0.058 0.000 0.818 292 E CB 0.323 30.001 29.700 -0.036 0.000 0.758 292 E HN 0.364 nan 8.360 nan 0.000 0.467 293 V N -0.567 119.265 119.914 -0.136 0.000 3.621 293 V HA 0.194 4.313 4.120 -0.003 0.000 0.263 293 V C 0.333 176.310 176.094 -0.194 0.000 1.272 293 V CA -0.121 62.094 62.300 -0.142 0.000 1.080 293 V CB 1.114 32.864 31.823 -0.123 0.000 0.816 293 V HN -0.072 nan 8.190 nan 0.000 0.451 294 V N 3.615 123.338 119.914 -0.318 0.000 2.333 294 V HA 0.468 4.586 4.120 -0.003 0.000 0.274 294 V C -2.357 173.565 176.094 -0.287 0.000 1.028 294 V CA -1.896 60.177 62.300 -0.378 0.000 0.851 294 V CB 0.830 32.205 31.823 -0.748 0.000 1.000 294 V HN 0.355 nan 8.190 nan 0.000 0.456 295 P HA 0.145 nan 4.420 nan 0.000 0.268 295 P C -2.005 175.234 177.300 -0.101 0.000 1.205 295 P CA -1.104 61.930 63.100 -0.111 0.000 0.771 295 P CB 0.247 31.905 31.700 -0.070 0.000 0.858 296 P HA -0.217 nan 4.420 nan 0.000 0.216 296 P C 1.466 178.775 177.300 0.015 0.000 1.157 296 P CA 2.176 65.275 63.100 -0.002 0.000 0.880 296 P CB -0.459 31.262 31.700 0.035 0.000 0.791 297 G N -1.138 107.668 108.800 0.009 0.000 2.625 297 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.214 297 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.214 297 G C 1.322 176.234 174.900 0.020 0.000 1.132 297 G CA 0.220 45.335 45.100 0.024 0.000 0.782 297 G HN 0.301 nan 8.290 nan 0.000 0.538 298 R N -0.574 119.918 120.500 -0.013 0.000 2.543 298 R HA 0.204 4.542 4.340 -0.003 0.000 0.323 298 R C 0.111 176.391 176.300 -0.033 0.000 1.002 298 R CA -0.379 55.712 56.100 -0.015 0.000 1.106 298 R CB 0.638 30.915 30.300 -0.038 0.000 1.280 298 R HN 0.097 nan 8.270 nan 0.000 0.549 299 R N 0.463 120.925 120.500 -0.063 0.000 2.248 299 R HA 0.136 4.474 4.340 -0.003 0.000 0.337 299 R C 1.033 177.369 176.300 0.060 0.000 1.106 299 R CA -0.137 55.887 56.100 -0.125 0.000 0.959 299 R CB 0.969 31.035 30.300 -0.391 0.000 1.075 299 R HN 0.165 nan 8.270 nan 0.000 0.480 300 G N 1.561 110.455 108.800 0.156 0.000 2.650 300 G HA2 0.247 4.205 3.960 -0.003 0.000 0.214 300 G HA3 0.247 4.205 3.960 -0.003 0.000 0.214 300 G C 0.539 175.485 174.900 0.076 0.000 1.136 300 G CA 0.585 45.800 45.100 0.190 0.000 0.789 300 G HN 0.812 nan 8.290 nan 0.000 0.536 301 G N -0.977 107.858 108.800 0.059 0.000 2.334 301 G HA2 0.195 4.153 3.960 -0.003 0.000 0.566 301 G HA3 0.195 4.153 3.960 -0.003 0.000 0.566 301 G C -1.394 173.419 174.900 -0.146 0.000 1.413 301 G CA -0.949 44.200 45.100 0.081 0.000 0.993 301 G HN 0.345 nan 8.290 nan 0.000 0.642 302 I N 0.819 121.374 120.570 -0.025 0.000 2.466 302 I HA 0.551 4.720 4.170 -0.003 0.000 0.289 302 I C -0.135 175.984 176.117 0.004 0.000 1.026 302 I CA -0.657 60.563 61.300 -0.133 0.000 1.078 302 I CB 2.490 40.418 38.000 -0.121 0.000 1.249 302 I HN 0.461 nan 8.210 nan 0.000 0.429 303 T N 5.388 119.929 114.554 -0.021 0.000 2.861 303 T HA 0.482 4.830 4.350 -0.003 0.000 0.287 303 T C -0.352 174.410 174.700 0.102 0.000 1.003 303 T CA -0.550 61.570 62.100 0.033 0.000 0.977 303 T CB 2.106 70.969 68.868 -0.007 0.000 0.996 303 T HN 0.389 nan 8.240 nan 0.000 0.448 304 V N 0.665 120.659 119.914 0.134 0.000 2.617 304 V HA 0.540 4.658 4.120 -0.003 0.000 0.298 304 V C -0.026 176.202 176.094 0.223 0.000 1.048 304 V CA -1.057 61.379 62.300 0.227 0.000 0.964 304 V CB 1.543 33.537 31.823 0.285 0.000 1.004 304 V HN 1.013 nan 8.190 nan 0.000 0.466 305 W N 4.992 126.346 121.300 0.090 0.000 1.496 305 W HA 0.576 5.234 4.660 -0.003 0.000 0.422 305 W C 0.498 177.073 176.519 0.093 0.000 0.638 305 W CA 0.568 57.958 57.345 0.076 0.000 2.105 305 W CB 0.132 29.716 29.460 0.206 0.000 1.639 305 W HN 1.274 nan 8.180 nan 0.000 0.304 306 G N 0.811 109.512 108.800 -0.166 0.000 2.357 306 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.643 306 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.643 306 G C -0.137 174.721 174.900 -0.069 0.000 1.358 306 G CA -0.731 44.256 45.100 -0.188 0.000 0.986 306 G HN 0.156 nan 8.290 nan 0.000 0.620 307 I N 0.865 121.386 120.570 -0.082 0.000 2.368 307 I HA 0.419 4.587 4.170 -0.003 0.000 0.238 307 I C 1.674 177.882 176.117 0.152 0.000 1.076 307 I CA 1.275 62.578 61.300 0.006 0.000 1.397 307 I CB -0.194 37.730 38.000 -0.126 0.000 1.141 307 I HN 0.820 nan 8.210 nan 0.000 0.430 308 A N 0.210 123.069 122.820 0.064 0.000 2.355 308 A HA 0.303 4.621 4.320 -0.003 0.000 0.324 308 A C 0.134 177.752 177.584 0.057 0.000 1.117 308 A CA -0.555 51.549 52.037 0.111 0.000 0.785 308 A CB 0.898 19.918 19.000 0.034 0.000 1.254 308 A HN 0.180 nan 8.150 nan 0.000 0.453 309 D N 1.578 122.045 120.400 0.111 0.000 2.154 309 D HA -0.154 4.484 4.640 -0.003 0.000 0.190 309 D C -0.849 175.310 176.300 -0.234 0.000 1.003 309 D CA 2.274 56.340 54.000 0.109 0.000 0.849 309 D CB -1.353 39.622 40.800 0.292 0.000 0.942 309 D HN 0.395 nan 8.370 nan 0.000 0.446 310 P HA -0.078 nan 4.420 nan 0.000 0.221 310 P C 0.593 177.539 177.300 -0.590 0.000 1.145 310 P CA 1.165 63.522 63.100 -1.239 0.000 0.795 310 P CB -0.002 31.278 31.700 -0.700 0.000 0.775 311 D N -1.402 118.832 120.400 -0.277 0.000 2.317 311 D HA -0.022 4.616 4.640 -0.003 0.000 0.211 311 D C 0.844 177.127 176.300 -0.029 0.000 0.966 311 D CA 0.683 54.600 54.000 -0.138 0.000 0.876 311 D CB -0.547 40.185 40.800 -0.114 0.000 0.927 311 D HN 0.099 nan 8.370 nan 0.000 0.519 312 S N 1.187 116.904 115.700 0.028 0.000 2.549 312 S HA 0.006 4.474 4.470 -0.003 0.000 0.283 312 S C 1.336 176.098 174.600 0.269 0.000 1.320 312 S CA -0.824 57.500 58.200 0.207 0.000 1.058 312 S CB 0.428 63.761 63.200 0.222 0.000 0.882 312 S HN 0.372 nan 8.310 nan 0.000 0.498 313 W N 5.486 126.857 121.300 0.119 0.000 2.468 313 W HA 0.005 4.663 4.660 -0.003 0.000 0.262 313 W C 0.154 176.737 176.519 0.106 0.000 1.241 313 W CA 0.488 57.899 57.345 0.110 0.000 1.232 313 W CB -0.925 28.618 29.460 0.138 0.000 1.124 313 W HN 0.579 nan 8.180 nan 0.000 0.597 314 L N 0.099 121.136 121.223 -0.310 0.000 2.910 314 L HA 0.089 4.427 4.340 -0.003 0.000 0.252 314 L C 1.858 178.709 176.870 -0.032 0.000 1.195 314 L CA -0.473 54.148 54.840 -0.365 0.000 1.003 314 L CB -0.803 40.892 42.059 -0.606 0.000 1.328 314 L HN -0.232 nan 8.230 nan 0.000 0.540 315 Y N 2.073 122.304 120.300 -0.115 0.000 2.298 315 Y HA -0.168 4.380 4.550 -0.004 0.000 0.287 315 Y C 1.341 177.091 175.900 -0.249 0.000 1.164 315 Y CA 0.975 58.976 58.100 -0.166 0.000 1.229 315 Y CB 0.023 38.416 38.460 -0.111 0.000 0.977 315 Y HN 0.266 nan 8.280 nan 0.000 0.538 316 T N -0.432 114.020 114.554 -0.170 0.000 2.906 316 T HA 0.531 4.879 4.350 -0.003 0.000 0.295 316 T C -1.192 173.401 174.700 -0.179 0.000 1.061 316 T CA -0.592 61.330 62.100 -0.297 0.000 1.000 316 T CB 2.296 71.008 68.868 -0.260 0.000 1.103 316 T HN 0.407 nan 8.240 nan 0.000 0.486 317 H N 0.330 119.269 119.070 -0.219 0.000 3.112 317 H HA 0.340 4.895 4.556 -0.003 0.000 0.347 317 H C -0.968 174.262 175.328 -0.164 0.000 1.188 317 H CA -0.926 55.002 56.048 -0.199 0.000 1.240 317 H CB 0.824 30.430 29.762 -0.260 0.000 1.920 317 H HN 0.577 nan 8.280 nan 0.000 0.535 318 Q N 1.742 121.527 119.800 -0.024 0.000 2.416 318 Q HA -0.255 4.083 4.340 -0.003 0.000 0.319 318 Q C 0.063 175.968 176.000 -0.158 0.000 1.318 318 Q CA 1.136 56.895 55.803 -0.073 0.000 0.915 318 Q CB -1.754 26.935 28.738 -0.083 0.000 1.184 318 Q HN 0.822 nan 8.270 nan 0.000 0.444 319 N N -1.554 117.051 118.700 -0.159 0.000 2.725 319 N HA -0.225 4.513 4.740 -0.003 0.000 0.249 319 N C -0.903 174.478 175.510 -0.215 0.000 1.103 319 N CA 1.475 54.428 53.050 -0.160 0.000 0.707 319 N CB -0.758 37.666 38.487 -0.104 0.000 1.043 319 N HN 0.482 nan 8.380 nan 0.000 0.553 320 L N 0.294 121.312 121.223 -0.341 0.000 2.381 320 L HA 0.547 4.886 4.340 -0.003 0.000 0.268 320 L C -2.059 174.505 176.870 -0.509 0.000 0.997 320 L CA -1.762 52.854 54.840 -0.374 0.000 0.818 320 L CB 2.408 44.234 42.059 -0.388 0.000 1.310 320 L HN -0.198 nan 8.230 nan 0.000 0.416 321 P HA 0.114 nan 4.420 nan 0.000 0.269 321 P C -1.326 175.409 177.300 -0.940 0.000 1.215 321 P CA 0.050 62.689 63.100 -0.768 0.000 0.780 321 P CB 1.516 32.776 31.700 -0.735 0.000 0.898 322 D N 0.579 120.308 120.400 -1.119 0.000 2.643 322 D HA 0.356 4.994 4.640 -0.003 0.000 0.283 322 D C -1.184 174.669 176.300 -0.745 0.000 1.242 322 D CA -0.164 53.394 54.000 -0.737 0.000 0.863 322 D CB 1.473 42.246 40.800 -0.046 0.000 1.382 322 D HN 0.396 nan 8.370 nan 0.000 0.444 323 W N 1.723 123.085 121.300 0.104 0.000 1.949 323 W HA 0.242 4.902 4.660 -0.001 0.000 0.299 323 W C -2.350 174.274 176.519 0.175 0.000 0.959 323 W CA -1.093 56.341 57.345 0.148 0.000 1.665 323 W CB 1.395 30.895 29.460 0.066 0.000 1.829 323 W HN 0.175 nan 8.180 nan 0.000 0.375 324 P HA 0.040 nan 4.420 nan 0.000 0.251 324 P C 0.653 178.191 177.300 0.396 0.000 1.223 324 P CA 1.068 64.363 63.100 0.325 0.000 0.796 324 P CB 0.972 32.819 31.700 0.245 0.000 1.068 325 L N -1.988 119.444 121.223 0.349 0.000 2.293 325 L HA 0.365 4.703 4.340 -0.003 0.000 0.264 325 L C 1.540 178.509 176.870 0.164 0.000 1.029 325 L CA -1.023 54.005 54.840 0.313 0.000 0.897 325 L CB 0.643 42.871 42.059 0.282 0.000 1.497 325 L HN -0.321 nan 8.230 nan 0.000 0.495 326 L N -0.566 120.716 121.223 0.098 0.000 2.375 326 L HA 0.155 4.493 4.340 -0.003 0.000 0.215 326 L C -0.408 176.270 176.870 -0.319 0.000 1.108 326 L CA 0.684 55.436 54.840 -0.146 0.000 0.830 326 L CB 0.054 42.046 42.059 -0.113 0.000 0.959 326 L HN 0.235 nan 8.230 nan 0.000 0.457 327 F N 0.445 120.450 119.950 0.091 0.000 2.520 327 F HA 0.279 4.805 4.527 -0.003 0.000 0.322 327 F C 0.553 176.396 175.800 0.073 0.000 1.103 327 F CA -1.419 56.615 58.000 0.055 0.000 0.926 327 F CB 1.047 40.073 39.000 0.044 0.000 1.154 327 F HN -0.054 nan 8.300 nan 0.000 0.453 328 N N 0.349 119.170 118.700 0.202 0.000 2.443 328 N HA 0.095 4.833 4.740 -0.003 0.000 0.294 328 N C 0.253 175.864 175.510 0.168 0.000 1.289 328 N CA -0.339 52.820 53.050 0.182 0.000 0.966 328 N CB 0.125 38.685 38.487 0.122 0.000 1.122 328 N HN 0.484 nan 8.380 nan 0.000 0.569 329 D N -1.568 118.936 120.400 0.173 0.000 2.263 329 D HA -0.072 4.566 4.640 -0.003 0.000 0.208 329 D C 0.183 176.528 176.300 0.076 0.000 0.971 329 D CA 1.192 55.265 54.000 0.123 0.000 0.867 329 D CB -0.429 40.475 40.800 0.172 0.000 0.929 329 D HN 0.611 nan 8.370 nan 0.000 0.492 330 N N 0.224 118.972 118.700 0.080 0.000 2.251 330 N HA 0.189 4.927 4.740 -0.003 0.000 0.217 330 N C -0.186 175.360 175.510 0.059 0.000 1.124 330 N CA -0.090 52.993 53.050 0.055 0.000 0.843 330 N CB 0.542 39.057 38.487 0.046 0.000 1.024 330 N HN -0.045 nan 8.380 nan 0.000 0.501 331 L N -0.057 121.218 121.223 0.087 0.000 4.040 331 L HA -0.294 4.044 4.340 -0.003 0.000 0.410 331 L C -0.619 176.374 176.870 0.204 0.000 1.187 331 L CA 1.019 55.920 54.840 0.102 0.000 0.956 331 L CB -2.128 39.926 42.059 -0.007 0.000 2.022 331 L HN 0.492 nan 8.230 nan 0.000 0.897 332 Q N 1.190 121.110 119.800 0.200 0.000 2.245 332 Q HA 0.444 4.782 4.340 -0.003 0.000 0.256 332 Q C -1.999 174.047 176.000 0.076 0.000 0.942 332 Q CA -1.857 54.032 55.803 0.143 0.000 0.896 332 Q CB 1.641 30.403 28.738 0.040 0.000 1.272 332 Q HN 0.031 nan 8.270 nan 0.000 0.442 333 P HA 0.008 nan 4.420 nan 0.000 0.271 333 P C -0.952 176.157 177.300 -0.318 0.000 1.216 333 P CA 0.169 62.898 63.100 -0.618 0.000 0.771 333 P CB 0.951 32.122 31.700 -0.881 0.000 0.864 334 K N 3.916 124.147 120.400 -0.283 0.000 2.177 334 K HA 0.325 4.644 4.320 -0.003 0.000 0.238 334 K C -1.571 174.975 176.600 -0.091 0.000 1.015 334 K CA -1.929 54.277 56.287 -0.134 0.000 0.922 334 K CB -0.064 32.383 32.500 -0.087 0.000 1.127 334 K HN 0.120 nan 8.250 nan 0.000 0.469 335 P HA -0.256 nan 4.420 nan 0.000 0.216 335 P C 0.810 178.096 177.300 -0.023 0.000 1.150 335 P CA 1.535 64.620 63.100 -0.025 0.000 0.843 335 P CB 0.040 31.731 31.700 -0.015 0.000 0.787 336 A N -1.010 121.784 122.820 -0.043 0.000 1.903 336 A HA -0.296 4.023 4.320 -0.003 0.000 0.219 336 A C 2.294 179.720 177.584 -0.263 0.000 1.191 336 A CA 2.089 54.042 52.037 -0.139 0.000 0.638 336 A CB -2.046 16.809 19.000 -0.243 0.000 0.823 336 A HN 0.215 nan 8.150 nan 0.000 0.451 337 Y N 0.123 120.207 120.300 -0.360 0.000 2.128 337 Y HA -0.271 4.277 4.550 -0.004 0.000 0.284 337 Y C 2.549 178.319 175.900 -0.216 0.000 1.154 337 Y CA 2.557 60.444 58.100 -0.354 0.000 1.149 337 Y CB -0.379 37.803 38.460 -0.463 0.000 0.976 337 Y HN 0.407 nan 8.280 nan 0.000 0.505 338 Q N 0.261 120.086 119.800 0.041 0.000 2.224 338 Q HA -0.015 4.323 4.340 -0.003 0.000 0.203 338 Q C 2.355 178.322 176.000 -0.055 0.000 0.970 338 Q CA 1.589 57.399 55.803 0.011 0.000 0.865 338 Q CB -0.858 27.907 28.738 0.045 0.000 0.922 338 Q HN 0.554 nan 8.270 nan 0.000 0.445 339 G N -0.643 108.128 108.800 -0.048 0.000 2.418 339 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.217 339 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.217 339 G C 1.393 176.274 174.900 -0.033 0.000 1.158 339 G CA 0.999 46.096 45.100 -0.006 0.000 0.771 339 G HN 0.305 nan 8.290 nan 0.000 0.545 340 V N 0.552 120.395 119.914 -0.119 0.000 2.295 340 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 340 V C 3.019 179.010 176.094 -0.172 0.000 1.049 340 V CA 1.428 63.646 62.300 -0.137 0.000 1.024 340 V CB -0.485 31.193 31.823 -0.242 0.000 0.648 340 V HN 0.239 nan 8.190 nan 0.000 0.447 341 V N 0.075 119.830 119.914 -0.263 0.000 2.287 341 V HA -0.323 3.796 4.120 -0.003 0.000 0.248 341 V C 2.447 178.486 176.094 -0.093 0.000 1.053 341 V CA 2.369 64.549 62.300 -0.200 0.000 1.027 341 V CB -0.691 31.028 31.823 -0.173 0.000 0.646 341 V HN 0.624 nan 8.190 nan 0.000 0.447 342 E N -0.006 120.158 120.200 -0.061 0.000 2.072 342 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 342 E C 2.318 178.912 176.600 -0.010 0.000 0.985 342 E CA 1.229 57.614 56.400 -0.024 0.000 0.801 342 E CB -0.342 29.352 29.700 -0.010 0.000 0.750 342 E HN 0.610 nan 8.360 nan 0.000 0.452 343 A N 1.188 124.007 122.820 -0.002 0.000 1.902 343 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 343 A C 2.171 179.776 177.584 0.034 0.000 1.181 343 A CA 1.028 53.081 52.037 0.027 0.000 0.623 343 A CB -0.589 18.440 19.000 0.049 0.000 0.818 343 A HN 0.133 nan 8.150 nan 0.000 0.443 344 L N -0.435 120.794 121.223 0.009 0.000 2.201 344 L HA -0.083 4.255 4.340 -0.003 0.000 0.212 344 L C 2.293 179.158 176.870 -0.009 0.000 1.105 344 L CA 1.201 56.045 54.840 0.006 0.000 0.775 344 L CB -0.208 41.819 42.059 -0.053 0.000 0.913 344 L HN 0.283 nan 8.230 nan 0.000 0.440 345 S N -0.717 114.972 115.700 -0.019 0.000 2.528 345 S HA 0.238 4.707 4.470 -0.003 0.000 0.219 345 S C 1.025 175.622 174.600 -0.004 0.000 0.985 345 S CA 0.472 58.661 58.200 -0.018 0.000 0.914 345 S CB 0.140 63.325 63.200 -0.025 0.000 0.776 345 S HN 0.622 nan 8.310 nan 0.000 0.526 346 G N 0.000 108.804 108.800 0.006 0.000 5.446 346 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 346 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 346 G CA 0.000 45.106 45.100 0.010 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925