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 3euw_1_D DATA FIRST_RESID 1 DATA SEQUENCE LTLRIALFGA GRIGHVHAAN IAANPDLELV VIADPFIEGA QRLAEANGAE DATA SEQUENCE AVASPDEVFA RDDIDGIVIG SPTSTHVDLI TRAVERGIPA LCEKPIDLDI DATA SEQUENCE EXVRACKEKI GDGASKVXLG FNRRFDPSFA AINARVANQE IGNLEQLVII DATA SEQUENCE SRDPAPAPKD YIAGSGGIFR DXTIHDLDXA RFFVPNIVEV TATGANVFSQ DATA SEQUENCE EIAEFNDYDQ VIVTLRGSKG ELINIVNSRH CSYGYDQRLE AFGSKGXLAA DATA SEQUENCE DNIRPTTVRK HNAESTEQAD PIFNFFLERY DAAYKAELAT FAQGIRDGQG DATA SEQUENCE FSPNFEDGVI ALELANACLE SAQTGRTVTL NPA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 2 T N 3.922 118.477 114.554 0.002 0.000 2.724 2 T HA 0.474 4.824 4.350 0.000 0.000 0.324 2 T C -0.264 174.436 174.700 0.001 0.000 1.071 2 T CA 0.306 62.408 62.100 0.003 0.000 1.061 2 T CB 0.223 69.095 68.868 0.006 0.000 0.990 2 T HN 0.473 nan 8.240 nan 0.000 0.543 3 L N 2.388 123.613 121.223 0.002 0.000 2.409 3 L HA 0.588 4.929 4.340 0.000 0.000 0.262 3 L C 0.318 177.194 176.870 0.011 0.000 0.992 3 L CA -1.168 53.672 54.840 0.001 0.000 0.817 3 L CB 2.180 44.230 42.059 -0.014 0.000 1.350 3 L HN 0.581 nan 8.230 nan 0.000 0.411 4 R N 2.070 122.579 120.500 0.015 0.000 2.457 4 R HA 0.708 5.049 4.340 0.000 0.000 0.284 4 R C -0.992 175.331 176.300 0.038 0.000 1.024 4 R CA -0.753 55.360 56.100 0.022 0.000 1.025 4 R CB 1.624 31.934 30.300 0.018 0.000 1.063 4 R HN 0.352 nan 8.270 nan 0.000 0.493 5 I N 0.901 121.498 120.570 0.045 0.000 2.647 5 I HA 0.407 4.577 4.170 0.000 0.000 0.295 5 I C -0.354 175.793 176.117 0.050 0.000 1.078 5 I CA -0.963 60.377 61.300 0.067 0.000 1.048 5 I CB 1.779 39.830 38.000 0.084 0.000 1.239 5 I HN 0.640 nan 8.210 nan 0.000 0.421 6 A N 5.290 128.152 122.820 0.070 0.000 2.317 6 A HA 0.753 5.073 4.320 0.000 0.000 0.327 6 A C -1.094 176.550 177.584 0.101 0.000 1.178 6 A CA -0.483 51.590 52.037 0.060 0.000 0.817 6 A CB 1.264 20.317 19.000 0.088 0.000 1.189 6 A HN 0.582 nan 8.150 nan 0.000 0.489 7 L N 3.292 124.542 121.223 0.045 0.000 2.301 7 L HA 0.587 4.928 4.340 0.000 0.000 0.278 7 L C -1.118 175.795 176.870 0.070 0.000 1.022 7 L CA -0.248 54.632 54.840 0.065 0.000 0.854 7 L CB -0.221 41.848 42.059 0.017 0.000 1.226 7 L HN 0.615 nan 8.230 nan 0.000 0.429 8 F N 3.691 123.581 119.950 -0.099 0.000 2.410 8 F HA 0.593 5.121 4.527 0.000 0.000 0.334 8 F C 1.407 177.183 175.800 -0.041 0.000 1.134 8 F CA 0.682 58.636 58.000 -0.075 0.000 1.227 8 F CB 1.042 40.001 39.000 -0.068 0.000 1.194 8 F HN 0.753 nan 8.300 nan 0.000 0.571 9 G N 1.032 109.904 108.800 0.120 0.000 2.785 9 G HA2 0.144 4.104 3.960 0.000 0.000 0.685 9 G HA3 0.144 4.104 3.960 0.000 0.000 0.685 9 G C -0.237 174.668 174.900 0.008 0.000 1.480 9 G CA -0.329 44.818 45.100 0.079 0.000 0.915 9 G HN 1.414 nan 8.290 nan 0.000 0.576 10 A N 0.436 123.248 122.820 -0.014 0.000 2.716 10 A HA 0.765 5.085 4.320 0.000 0.000 0.252 10 A C 1.555 179.039 177.584 -0.168 0.000 1.144 10 A CA 1.073 53.060 52.037 -0.083 0.000 0.995 10 A CB -0.149 18.845 19.000 -0.010 0.000 1.252 10 A HN 2.415 nan 8.150 nan 0.000 0.593 11 G N 0.220 108.961 108.800 -0.098 0.000 2.394 11 G HA2 0.159 4.119 3.960 0.000 0.000 0.256 11 G HA3 0.159 4.119 3.960 0.000 0.000 0.256 11 G C 1.011 175.772 174.900 -0.231 0.000 1.504 11 G CA 0.537 45.598 45.100 -0.064 0.000 1.051 11 G HN 0.357 nan 8.290 nan 0.000 0.550 12 R N -1.027 119.447 120.500 -0.043 0.000 2.073 12 R HA -0.044 4.296 4.340 0.000 0.000 0.234 12 R C 2.451 178.694 176.300 -0.094 0.000 1.134 12 R CA 1.577 57.691 56.100 0.023 0.000 0.952 12 R CB -0.835 29.518 30.300 0.088 0.000 0.850 12 R HN 0.397 nan 8.270 nan 0.000 0.433 13 I N 0.272 120.791 120.570 -0.085 0.000 2.493 13 I HA -0.002 4.169 4.170 0.000 0.000 0.254 13 I C 1.794 177.786 176.117 -0.207 0.000 1.160 13 I CA 1.572 62.794 61.300 -0.130 0.000 1.445 13 I CB -0.532 37.467 38.000 -0.001 0.000 1.086 13 I HN 0.306 nan 8.210 nan 0.000 0.433 14 G N -0.545 108.106 108.800 -0.248 0.000 2.422 14 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 14 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 14 G C 1.502 176.278 174.900 -0.207 0.000 1.140 14 G CA 0.777 45.758 45.100 -0.198 0.000 0.775 14 G HN 0.485 nan 8.290 nan 0.000 0.545 15 H N 0.447 119.477 119.070 -0.067 0.000 2.387 15 H HA -0.040 4.517 4.556 0.000 0.000 0.299 15 H C 2.788 178.038 175.328 -0.131 0.000 1.090 15 H CA 1.190 57.187 56.048 -0.084 0.000 1.332 15 H CB -0.779 28.927 29.762 -0.093 0.000 1.386 15 H HN 0.217 nan 8.280 nan 0.000 0.516 16 V N 1.855 121.681 119.914 -0.148 0.000 2.220 16 V HA -0.285 3.835 4.120 0.000 0.000 0.246 16 V C 2.531 178.489 176.094 -0.227 0.000 1.049 16 V CA 2.053 64.181 62.300 -0.288 0.000 1.003 16 V CB -0.693 30.760 31.823 -0.616 0.000 0.634 16 V HN 0.478 nan 8.190 nan 0.000 0.444 17 H N 0.538 119.536 119.070 -0.119 0.000 2.290 17 H HA -0.148 4.408 4.556 0.000 0.000 0.298 17 H C 2.453 177.760 175.328 -0.036 0.000 1.087 17 H CA 1.934 57.938 56.048 -0.073 0.000 1.291 17 H CB -0.881 28.829 29.762 -0.087 0.000 1.369 17 H HN 0.459 nan 8.280 nan 0.000 0.492 18 A N 1.523 124.400 122.820 0.095 0.000 1.869 18 A HA -0.246 4.074 4.320 0.000 0.000 0.218 18 A C 2.779 180.386 177.584 0.038 0.000 1.203 18 A CA 2.776 54.847 52.037 0.057 0.000 0.638 18 A CB -1.196 17.833 19.000 0.047 0.000 0.831 18 A HN 0.492 nan 8.150 nan 0.000 0.450 19 A N -0.395 122.438 122.820 0.022 0.000 1.902 19 A HA -0.196 4.124 4.320 0.000 0.000 0.217 19 A C 1.929 179.522 177.584 0.014 0.000 1.181 19 A CA 1.751 53.793 52.037 0.008 0.000 0.623 19 A CB -0.664 18.329 19.000 -0.010 0.000 0.818 19 A HN 0.598 nan 8.150 nan 0.000 0.443 20 N N 0.086 118.798 118.700 0.019 0.000 2.223 20 N HA -0.083 4.657 4.740 0.000 0.000 0.185 20 N C 1.657 177.195 175.510 0.048 0.000 1.016 20 N CA 1.337 54.409 53.050 0.036 0.000 0.863 20 N CB -0.392 38.127 38.487 0.054 0.000 0.983 20 N HN 0.589 nan 8.380 nan 0.000 0.429 21 I N 1.318 121.920 120.570 0.054 0.000 2.142 21 I HA -0.255 3.915 4.170 0.000 0.000 0.240 21 I C 2.412 178.552 176.117 0.037 0.000 1.078 21 I CA 1.077 62.408 61.300 0.053 0.000 1.343 21 I CB -0.411 37.621 38.000 0.054 0.000 1.046 21 I HN 0.044 nan 8.210 nan 0.000 0.405 22 A N 0.803 123.640 122.820 0.029 0.000 1.948 22 A HA -0.259 4.061 4.320 0.000 0.000 0.220 22 A C 2.503 180.098 177.584 0.019 0.000 1.177 22 A CA 2.202 54.251 52.037 0.020 0.000 0.636 22 A CB -0.901 18.107 19.000 0.013 0.000 0.815 22 A HN 0.486 nan 8.150 nan 0.000 0.449 23 A N -0.485 122.348 122.820 0.022 0.000 1.969 23 A HA -0.072 4.248 4.320 0.000 0.000 0.218 23 A C 1.364 178.963 177.584 0.026 0.000 1.169 23 A CA 0.930 52.980 52.037 0.022 0.000 0.635 23 A CB -0.427 18.586 19.000 0.023 0.000 0.810 23 A HN 0.533 nan 8.150 nan 0.000 0.445 24 N N 0.188 118.907 118.700 0.032 0.000 2.488 24 N HA 0.133 4.873 4.740 0.000 0.000 0.274 24 N C -1.690 173.836 175.510 0.028 0.000 1.111 24 N CA -1.654 51.416 53.050 0.033 0.000 0.974 24 N CB 1.543 40.056 38.487 0.042 0.000 1.089 24 N HN 0.075 nan 8.380 nan 0.000 0.465 25 P HA -0.060 nan 4.420 nan 0.000 0.215 25 P C 0.020 177.331 177.300 0.018 0.000 1.157 25 P CA 1.137 64.248 63.100 0.019 0.000 0.859 25 P CB 0.279 31.989 31.700 0.018 0.000 0.786 26 D N 0.154 120.565 120.400 0.019 0.000 2.379 26 D HA 0.052 4.692 4.640 0.000 0.000 0.243 26 D C 0.751 177.062 176.300 0.017 0.000 1.088 26 D CA 0.733 54.742 54.000 0.015 0.000 0.925 26 D CB -0.092 40.716 40.800 0.014 0.000 0.888 26 D HN 0.312 nan 8.370 nan 0.000 0.529 27 L N 0.215 121.453 121.223 0.025 0.000 2.434 27 L HA 0.387 4.727 4.340 0.000 0.000 0.260 27 L C -0.634 176.253 176.870 0.028 0.000 0.983 27 L CA -0.929 53.930 54.840 0.031 0.000 0.820 27 L CB 2.614 44.703 42.059 0.050 0.000 1.361 27 L HN -0.142 nan 8.230 nan 0.000 0.410 28 E N 2.004 122.221 120.200 0.028 0.000 2.307 28 E HA 0.448 4.798 4.350 0.000 0.000 0.280 28 E C -1.613 175.000 176.600 0.022 0.000 0.900 28 E CA -0.898 55.515 56.400 0.022 0.000 0.790 28 E CB 2.419 32.127 29.700 0.014 0.000 1.261 28 E HN 0.307 nan 8.360 nan 0.000 0.405 29 L N 3.563 124.798 121.223 0.020 0.000 2.452 29 L HA 0.293 4.633 4.340 0.000 0.000 0.267 29 L C 0.479 177.350 176.870 0.003 0.000 1.188 29 L CA 0.541 55.390 54.840 0.015 0.000 0.821 29 L CB 1.680 43.748 42.059 0.016 0.000 1.102 29 L HN 0.761 nan 8.230 nan 0.000 0.470 30 V N 1.665 121.576 119.914 -0.006 0.000 3.309 30 V HA 0.477 4.597 4.120 0.000 0.000 0.268 30 V C -0.053 176.019 176.094 -0.037 0.000 1.631 30 V CA 0.422 62.711 62.300 -0.018 0.000 1.018 30 V CB 0.179 31.994 31.823 -0.014 0.000 0.841 30 V HN 0.578 nan 8.190 nan 0.000 0.418 31 V N 0.076 119.959 119.914 -0.050 0.000 3.282 31 V HA 0.667 4.787 4.120 0.000 0.000 0.295 31 V C -2.175 173.853 176.094 -0.109 0.000 1.451 31 V CA -0.592 61.656 62.300 -0.087 0.000 1.062 31 V CB 2.600 34.353 31.823 -0.117 0.000 1.128 31 V HN 0.302 nan 8.190 nan 0.000 0.456 32 I N 3.206 123.691 120.570 -0.142 0.000 2.534 32 I HA 0.635 4.805 4.170 0.000 0.000 0.286 32 I C -0.098 175.888 176.117 -0.219 0.000 1.094 32 I CA -0.614 60.593 61.300 -0.155 0.000 1.055 32 I CB 1.916 39.863 38.000 -0.089 0.000 1.225 32 I HN 0.773 nan 8.210 nan 0.000 0.435 33 A N 5.242 127.854 122.820 -0.347 0.000 2.294 33 A HA 0.570 4.890 4.320 0.000 0.000 0.316 33 A C -0.749 176.729 177.584 -0.176 0.000 1.359 33 A CA -0.107 51.702 52.037 -0.380 0.000 0.956 33 A CB 0.206 18.709 19.000 -0.828 0.000 1.155 33 A HN 0.690 nan 8.150 nan 0.000 0.544 34 D N 3.257 123.602 120.400 -0.092 0.000 2.927 34 D HA 0.331 4.971 4.640 0.000 0.000 0.219 34 D C -2.423 173.893 176.300 0.026 0.000 1.248 34 D CA -1.276 52.723 54.000 -0.002 0.000 0.861 34 D CB 2.620 43.434 40.800 0.022 0.000 1.677 34 D HN 0.095 nan 8.370 nan 0.000 0.511 35 P HA -0.072 nan 4.420 nan 0.000 0.215 35 P C 0.721 178.108 177.300 0.145 0.000 1.153 35 P CA 0.635 63.788 63.100 0.087 0.000 0.853 35 P CB 0.010 31.765 31.700 0.092 0.000 0.788 36 F N 0.614 120.562 119.950 -0.003 0.000 2.662 36 F HA 0.109 4.636 4.527 0.000 0.000 0.365 36 F C 1.331 177.128 175.800 -0.006 0.000 1.222 36 F CA -1.243 56.757 58.000 -0.001 0.000 1.315 36 F CB -1.181 37.822 39.000 0.006 0.000 1.711 36 F HN -0.223 nan 8.300 nan 0.000 0.651 37 I N 1.730 122.233 120.570 -0.112 0.000 2.300 37 I HA -0.318 3.852 4.170 0.000 0.000 0.252 37 I C 2.011 177.923 176.117 -0.341 0.000 1.119 37 I CA 1.805 62.996 61.300 -0.183 0.000 1.384 37 I CB -0.305 37.630 38.000 -0.108 0.000 1.062 37 I HN 0.509 nan 8.210 nan 0.000 0.426 38 E N -0.283 119.563 120.200 -0.589 0.000 2.150 38 E HA -0.121 4.229 4.350 0.000 0.000 0.193 38 E C 2.052 178.230 176.600 -0.704 0.000 0.985 38 E CA 0.983 57.010 56.400 -0.622 0.000 0.814 38 E CB -0.407 28.910 29.700 -0.639 0.000 0.752 38 E HN 0.672 nan 8.360 nan 0.000 0.466 39 G N -0.036 108.106 108.800 -1.096 0.000 3.042 39 G HA2 0.141 4.102 3.960 0.000 0.000 0.212 39 G HA3 0.141 4.102 3.960 0.000 0.000 0.212 39 G C 1.227 176.037 174.900 -0.150 0.000 1.166 39 G CA 0.425 45.256 45.100 -0.448 0.000 0.767 39 G HN 0.244 nan 8.290 nan 0.000 0.546 40 A N -0.168 122.532 122.820 -0.200 0.000 2.220 40 A HA 0.300 4.621 4.320 0.000 0.000 0.211 40 A C 1.842 179.369 177.584 -0.094 0.000 1.176 40 A CA 0.330 52.308 52.037 -0.099 0.000 0.834 40 A CB 0.170 19.113 19.000 -0.095 0.000 0.868 40 A HN 0.343 nan 8.150 nan 0.000 0.488 41 Q N -1.393 118.333 119.800 -0.124 0.000 2.247 41 Q HA 0.176 4.516 4.340 0.000 0.000 0.211 41 Q C 1.266 177.221 176.000 -0.075 0.000 0.861 41 Q CA -0.032 55.714 55.803 -0.095 0.000 0.949 41 Q CB 0.463 29.136 28.738 -0.108 0.000 1.115 41 Q HN 0.352 nan 8.270 nan 0.000 0.507 42 R N 0.271 120.730 120.500 -0.069 0.000 2.466 42 R HA 0.151 4.491 4.340 0.000 0.000 0.279 42 R C 0.619 176.918 176.300 -0.001 0.000 0.976 42 R CA 0.292 56.366 56.100 -0.043 0.000 1.081 42 R CB 0.259 30.531 30.300 -0.047 0.000 1.215 42 R HN 0.182 nan 8.270 nan 0.000 0.546 43 L N -2.840 118.390 121.223 0.013 0.000 3.048 43 L HA 0.509 4.849 4.340 0.000 0.000 0.278 43 L C 1.322 178.201 176.870 0.015 0.000 1.057 43 L CA 1.024 55.897 54.840 0.055 0.000 1.073 43 L CB -0.118 42.019 42.059 0.129 0.000 1.802 43 L HN 0.006 nan 8.230 nan 0.000 0.562 44 A N -0.259 122.553 122.820 -0.014 0.000 1.855 44 A HA -0.120 4.200 4.320 0.000 0.000 0.213 44 A C 2.073 179.641 177.584 -0.027 0.000 1.195 44 A CA 1.506 53.527 52.037 -0.027 0.000 0.610 44 A CB -0.624 18.347 19.000 -0.048 0.000 0.837 44 A HN 0.494 nan 8.150 nan 0.000 0.444 45 E N 0.219 120.399 120.200 -0.033 0.000 2.209 45 E HA -0.133 4.217 4.350 0.000 0.000 0.196 45 E C 1.978 178.563 176.600 -0.025 0.000 0.993 45 E CA 0.897 57.278 56.400 -0.032 0.000 0.819 45 E CB -0.218 29.459 29.700 -0.038 0.000 0.745 45 E HN 0.518 nan 8.360 nan 0.000 0.477 46 A N 2.049 124.857 122.820 -0.021 0.000 1.829 46 A HA -0.201 4.119 4.320 0.000 0.000 0.216 46 A C 1.861 179.437 177.584 -0.013 0.000 1.207 46 A CA 1.717 53.744 52.037 -0.017 0.000 0.622 46 A CB -0.697 18.297 19.000 -0.011 0.000 0.846 46 A HN 0.321 nan 8.150 nan 0.000 0.447 47 N N -0.102 118.594 118.700 -0.006 0.000 2.521 47 N HA 0.118 4.859 4.740 0.000 0.000 0.188 47 N C 0.787 176.293 175.510 -0.007 0.000 1.146 47 N CA 1.060 54.108 53.050 -0.004 0.000 0.893 47 N CB 0.163 38.652 38.487 0.004 0.000 0.975 47 N HN 0.850 nan 8.380 nan 0.000 0.451 48 G N 0.118 108.911 108.800 -0.012 0.000 2.467 48 G HA2 0.014 3.974 3.960 0.000 0.000 0.242 48 G HA3 0.014 3.974 3.960 0.000 0.000 0.242 48 G C -0.266 174.625 174.900 -0.015 0.000 1.127 48 G CA 0.021 45.113 45.100 -0.013 0.000 0.924 48 G HN 0.608 nan 8.290 nan 0.000 0.499 49 A N -0.749 122.059 122.820 -0.020 0.000 2.569 49 A HA 0.947 5.267 4.320 0.000 0.000 0.290 49 A C -0.149 177.414 177.584 -0.035 0.000 1.136 49 A CA -0.499 51.523 52.037 -0.025 0.000 0.710 49 A CB 1.179 20.165 19.000 -0.024 0.000 1.303 49 A HN 0.448 nan 8.150 nan 0.000 0.413 50 E N -0.280 119.894 120.200 -0.043 0.000 2.322 50 E HA 0.690 5.040 4.350 0.000 0.000 0.257 50 E C -0.123 176.435 176.600 -0.069 0.000 1.155 50 E CA 0.022 56.390 56.400 -0.053 0.000 0.936 50 E CB 1.085 30.754 29.700 -0.052 0.000 1.130 50 E HN 1.070 nan 8.360 nan 0.000 0.465 51 A N 0.188 122.963 122.820 -0.075 0.000 2.455 51 A HA 0.640 4.960 4.320 0.000 0.000 0.300 51 A C -0.714 176.813 177.584 -0.095 0.000 1.040 51 A CA -0.659 51.323 52.037 -0.092 0.000 0.697 51 A CB 1.008 19.956 19.000 -0.087 0.000 1.265 51 A HN 0.535 nan 8.150 nan 0.000 0.407 52 V N -1.254 118.590 119.914 -0.116 0.000 3.184 52 V HA 0.986 5.106 4.120 0.000 0.000 0.308 52 V C 0.689 176.727 176.094 -0.094 0.000 1.243 52 V CA 0.141 62.378 62.300 -0.105 0.000 1.058 52 V CB 1.195 32.943 31.823 -0.125 0.000 1.183 52 V HN 1.678 nan 8.190 nan 0.000 0.471 53 A N 0.394 123.172 122.820 -0.070 0.000 1.993 53 A HA 0.523 4.843 4.320 0.000 0.000 0.202 53 A C 1.356 178.920 177.584 -0.033 0.000 1.461 53 A CA 0.836 52.849 52.037 -0.040 0.000 0.824 53 A CB -0.652 18.338 19.000 -0.016 0.000 1.024 53 A HN 1.526 nan 8.150 nan 0.000 0.507 54 S N -0.286 115.396 115.700 -0.030 0.000 2.654 54 S HA 0.476 4.946 4.470 0.000 0.000 0.283 54 S C -1.637 172.937 174.600 -0.043 0.000 1.180 54 S CA -0.864 57.334 58.200 -0.003 0.000 1.021 54 S CB 1.652 64.868 63.200 0.027 0.000 1.018 54 S HN 0.188 nan 8.310 nan 0.000 0.532 55 P HA -0.075 nan 4.420 nan 0.000 0.216 55 P C 0.660 178.009 177.300 0.081 0.000 1.153 55 P CA 1.079 64.173 63.100 -0.011 0.000 0.844 55 P CB -0.145 31.776 31.700 0.368 0.000 0.787 56 D N 0.825 121.371 120.400 0.243 0.000 2.220 56 D HA -0.206 4.434 4.640 0.000 0.000 0.198 56 D C 1.798 178.173 176.300 0.125 0.000 1.001 56 D CA 1.221 55.373 54.000 0.252 0.000 0.875 56 D CB -0.248 40.643 40.800 0.152 0.000 0.921 56 D HN 0.448 nan 8.370 nan 0.000 0.454 57 E N 0.377 120.588 120.200 0.018 0.000 2.077 57 E HA -0.119 4.231 4.350 0.000 0.000 0.193 57 E C 2.403 178.962 176.600 -0.068 0.000 0.989 57 E CA 0.755 57.137 56.400 -0.029 0.000 0.800 57 E CB 0.067 29.728 29.700 -0.065 0.000 0.746 57 E HN 0.190 nan 8.360 nan 0.000 0.452 58 V N 0.536 120.342 119.914 -0.179 0.000 2.488 58 V HA -0.154 3.967 4.120 0.000 0.000 0.246 58 V C 1.688 177.695 176.094 -0.144 0.000 1.046 58 V CA 1.201 63.343 62.300 -0.263 0.000 1.053 58 V CB -0.442 31.033 31.823 -0.579 0.000 0.679 58 V HN 0.140 nan 8.190 nan 0.000 0.458 59 F N 0.866 120.853 119.950 0.062 0.000 2.771 59 F HA 0.256 4.783 4.527 0.000 0.000 0.299 59 F C 1.650 177.479 175.800 0.048 0.000 1.177 59 F CA 0.505 58.558 58.000 0.087 0.000 1.450 59 F CB -0.546 38.516 39.000 0.104 0.000 1.114 59 F HN 0.129 nan 8.300 nan 0.000 0.587 60 A N -0.066 122.849 122.820 0.159 0.000 2.911 60 A HA 0.487 4.808 4.320 0.000 0.000 0.304 60 A C 0.785 178.403 177.584 0.056 0.000 1.144 60 A CA -0.453 51.644 52.037 0.099 0.000 0.988 60 A CB -0.114 18.930 19.000 0.073 0.000 1.141 60 A HN 0.176 nan 8.150 nan 0.000 0.552 61 R N 0.174 120.710 120.500 0.061 0.000 3.228 61 R HA 0.627 4.967 4.340 0.000 0.000 0.229 61 R C -0.873 175.454 176.300 0.045 0.000 1.583 61 R CA -0.136 55.984 56.100 0.033 0.000 1.035 61 R CB 0.804 31.109 30.300 0.009 0.000 1.696 61 R HN 0.403 nan 8.270 nan 0.000 0.523 62 D N -0.155 120.266 120.400 0.034 0.000 3.941 62 D HA -0.035 4.605 4.640 0.000 0.000 0.254 62 D C -0.956 175.360 176.300 0.027 0.000 1.536 62 D CA -0.051 53.971 54.000 0.036 0.000 0.788 62 D CB -0.097 40.722 40.800 0.031 0.000 1.432 62 D HN 0.650 nan 8.370 nan 0.000 0.733 63 D N 0.560 120.975 120.400 0.025 0.000 2.996 63 D HA 0.164 4.804 4.640 0.000 0.000 0.343 63 D C -0.323 175.990 176.300 0.021 0.000 1.574 63 D CA -0.142 53.870 54.000 0.019 0.000 0.773 63 D CB 0.117 40.923 40.800 0.010 0.000 1.241 63 D HN 0.091 nan 8.370 nan 0.000 0.469 64 I N 0.988 121.578 120.570 0.033 0.000 2.533 64 I HA 0.270 4.440 4.170 0.000 0.000 0.290 64 I C 0.316 176.464 176.117 0.052 0.000 1.056 64 I CA -0.488 60.836 61.300 0.041 0.000 1.057 64 I CB 2.225 40.253 38.000 0.047 0.000 1.240 64 I HN -0.226 nan 8.210 nan 0.000 0.423 65 D N 3.881 124.309 120.400 0.048 0.000 2.429 65 D HA 0.076 4.716 4.640 0.000 0.000 0.242 65 D C 1.125 177.471 176.300 0.077 0.000 1.076 65 D CA 0.700 54.727 54.000 0.044 0.000 0.955 65 D CB -0.001 40.806 40.800 0.012 0.000 1.076 65 D HN 0.630 nan 8.370 nan 0.000 0.448 66 G N 0.634 109.491 108.800 0.095 0.000 2.467 66 G HA2 0.431 4.391 3.960 0.000 0.000 0.257 66 G HA3 0.431 4.391 3.960 0.000 0.000 0.257 66 G C -0.167 174.853 174.900 0.200 0.000 1.227 66 G CA -0.253 44.984 45.100 0.229 0.000 0.835 66 G HN 0.097 nan 8.290 nan 0.000 0.556 67 I N 2.949 123.628 120.570 0.181 0.000 2.621 67 I HA 0.109 4.279 4.170 0.000 0.000 0.276 67 I C 0.213 176.236 176.117 -0.155 0.000 1.118 67 I CA -0.743 60.572 61.300 0.026 0.000 1.159 67 I CB 1.083 39.061 38.000 -0.036 0.000 1.357 67 I HN 0.049 nan 8.210 nan 0.000 0.513 68 V N 6.466 126.291 119.914 -0.149 0.000 2.324 68 V HA 0.095 4.215 4.120 0.000 0.000 0.244 68 V C 0.979 176.930 176.094 -0.239 0.000 1.144 68 V CA 0.011 62.111 62.300 -0.334 0.000 1.158 68 V CB -0.551 31.071 31.823 -0.336 0.000 1.254 68 V HN 0.367 nan 8.190 nan 0.000 0.492 69 I N 3.964 124.321 120.570 -0.354 0.000 2.505 69 I HA 0.265 4.435 4.170 0.000 0.000 0.287 69 I C 1.160 177.157 176.117 -0.200 0.000 1.104 69 I CA 0.650 61.756 61.300 -0.323 0.000 1.387 69 I CB 0.628 38.328 38.000 -0.501 0.000 1.404 69 I HN 0.611 nan 8.210 nan 0.000 0.528 70 G N 4.599 113.414 108.800 0.025 0.000 4.904 70 G HA2 0.370 4.330 3.960 0.000 0.000 0.265 70 G HA3 0.370 4.330 3.960 0.000 0.000 0.265 70 G C -0.164 174.840 174.900 0.173 0.000 1.227 70 G CA -0.219 44.937 45.100 0.093 0.000 0.926 70 G HN 0.634 nan 8.290 nan 0.000 0.581 71 S N -0.308 115.554 115.700 0.270 0.000 2.759 71 S HA 0.831 5.301 4.470 0.000 0.000 0.310 71 S C -3.019 171.673 174.600 0.155 0.000 1.123 71 S CA -1.697 56.632 58.200 0.215 0.000 0.959 71 S CB 2.132 65.472 63.200 0.234 0.000 1.172 71 S HN -0.038 nan 8.310 nan 0.000 0.539 72 P HA 0.083 nan 4.420 nan 0.000 0.266 72 P C 0.546 177.625 177.300 -0.369 0.000 1.180 72 P CA 0.267 63.316 63.100 -0.085 0.000 0.765 72 P CB 0.040 31.714 31.700 -0.042 0.000 0.806 73 T N -0.480 113.822 114.554 -0.421 0.000 3.025 73 T HA -0.107 4.243 4.350 0.000 0.000 0.270 73 T C 1.293 175.759 174.700 -0.389 0.000 1.126 73 T CA 1.660 63.388 62.100 -0.621 0.000 1.105 73 T CB -0.487 68.221 68.868 -0.267 0.000 0.884 73 T HN 0.551 nan 8.240 nan 0.000 0.522 74 S N 0.715 116.277 115.700 -0.230 0.000 2.582 74 S HA 0.124 4.594 4.470 0.000 0.000 0.234 74 S C 1.514 176.079 174.600 -0.059 0.000 0.961 74 S CA 0.202 58.332 58.200 -0.117 0.000 0.953 74 S CB -0.235 62.914 63.200 -0.086 0.000 0.800 74 S HN 0.558 nan 8.310 nan 0.000 0.471 75 T N -2.992 111.525 114.554 -0.062 0.000 2.966 75 T HA 0.262 4.612 4.350 0.000 0.000 0.254 75 T C 1.236 176.020 174.700 0.141 0.000 0.961 75 T CA -0.042 62.088 62.100 0.050 0.000 0.915 75 T CB -0.788 68.131 68.868 0.085 0.000 1.186 75 T HN 0.484 nan 8.240 nan 0.000 0.505 76 H N 1.259 120.348 119.070 0.031 0.000 2.325 76 H HA -0.114 4.442 4.556 0.000 0.000 0.293 76 H C 2.298 177.643 175.328 0.027 0.000 1.106 76 H CA 1.447 57.502 56.048 0.012 0.000 1.247 76 H CB -0.192 29.570 29.762 -0.000 0.000 1.359 76 H HN 0.173 nan 8.280 nan 0.000 0.488 77 V N 0.878 120.901 119.914 0.181 0.000 2.252 77 V HA -0.284 3.836 4.120 0.000 0.000 0.249 77 V C 1.889 178.022 176.094 0.065 0.000 1.056 77 V CA 2.233 64.609 62.300 0.127 0.000 1.022 77 V CB -0.483 31.402 31.823 0.104 0.000 0.641 77 V HN 0.461 nan 8.190 nan 0.000 0.445 78 D N -0.839 119.600 120.400 0.064 0.000 2.403 78 D HA -0.077 4.563 4.640 0.000 0.000 0.227 78 D C 1.554 177.881 176.300 0.044 0.000 0.995 78 D CA 0.847 54.868 54.000 0.036 0.000 0.928 78 D CB -0.053 40.783 40.800 0.060 0.000 0.887 78 D HN 0.490 nan 8.370 nan 0.000 0.529 79 L N -1.043 120.227 121.223 0.078 0.000 2.609 79 L HA 0.233 4.574 4.340 0.000 0.000 0.230 79 L C 2.007 178.883 176.870 0.011 0.000 1.064 79 L CA -0.026 54.889 54.840 0.125 0.000 0.873 79 L CB 0.106 42.176 42.059 0.019 0.000 1.139 79 L HN 0.009 nan 8.230 nan 0.000 0.490 80 I N 0.078 120.629 120.570 -0.031 0.000 2.333 80 I HA -0.162 4.008 4.170 0.000 0.000 0.246 80 I C 2.432 178.507 176.117 -0.070 0.000 1.106 80 I CA 1.188 62.458 61.300 -0.051 0.000 1.411 80 I CB -0.368 37.629 38.000 -0.005 0.000 1.082 80 I HN 0.168 nan 8.210 nan 0.000 0.420 81 T N 0.836 115.333 114.554 -0.095 0.000 2.652 81 T HA -0.206 4.144 4.350 0.000 0.000 0.267 81 T C 1.768 176.375 174.700 -0.155 0.000 1.039 81 T CA 1.433 63.456 62.100 -0.129 0.000 1.153 81 T CB -0.344 68.450 68.868 -0.124 0.000 0.863 81 T HN 0.266 nan 8.240 nan 0.000 0.428 82 R N 0.836 121.172 120.500 -0.273 0.000 2.343 82 R HA 0.280 4.620 4.340 0.000 0.000 0.202 82 R C 1.805 178.016 176.300 -0.148 0.000 1.023 82 R CA 0.438 56.263 56.100 -0.458 0.000 1.084 82 R CB -0.087 29.460 30.300 -1.255 0.000 0.956 82 R HN 0.362 nan 8.270 nan 0.000 0.478 83 A N -0.725 122.110 122.820 0.024 0.000 2.211 83 A HA 0.122 4.442 4.320 0.000 0.000 0.208 83 A C 1.757 179.379 177.584 0.064 0.000 1.250 83 A CA -0.097 52.028 52.037 0.146 0.000 0.935 83 A CB 0.492 19.565 19.000 0.122 0.000 0.982 83 A HN 0.101 nan 8.150 nan 0.000 0.490 84 V N 0.689 120.605 119.914 0.003 0.000 2.446 84 V HA -0.102 4.018 4.120 0.000 0.000 0.244 84 V C 1.527 177.613 176.094 -0.014 0.000 1.039 84 V CA 1.565 63.859 62.300 -0.010 0.000 1.045 84 V CB -0.620 31.168 31.823 -0.058 0.000 0.681 84 V HN 0.575 nan 8.190 nan 0.000 0.459 85 E N 0.451 120.629 120.200 -0.036 0.000 2.335 85 E HA 0.069 4.419 4.350 0.000 0.000 0.191 85 E C 0.978 177.573 176.600 -0.008 0.000 1.150 85 E CA 0.050 56.428 56.400 -0.036 0.000 1.001 85 E CB -0.006 29.654 29.700 -0.067 0.000 1.127 85 E HN 0.488 nan 8.360 nan 0.000 0.462 86 R N -1.138 119.375 120.500 0.022 0.000 2.496 86 R HA 0.095 4.435 4.340 0.000 0.000 0.369 86 R C 0.770 177.101 176.300 0.052 0.000 0.896 86 R CA 0.302 56.433 56.100 0.051 0.000 1.147 86 R CB 1.145 31.506 30.300 0.102 0.000 1.697 86 R HN 0.233 nan 8.270 nan 0.000 0.518 87 G N 2.863 111.686 108.800 0.038 0.000 2.269 87 G HA2 -0.285 3.675 3.960 0.000 0.000 0.277 87 G HA3 -0.285 3.675 3.960 0.000 0.000 0.277 87 G C 0.289 175.222 174.900 0.055 0.000 1.008 87 G CA 0.978 46.100 45.100 0.037 0.000 0.774 87 G HN 0.478 nan 8.290 nan 0.000 0.511 88 I N -2.314 118.303 120.570 0.078 0.000 2.339 88 I HA 0.588 4.758 4.170 0.000 0.000 0.290 88 I C -2.263 173.933 176.117 0.131 0.000 0.994 88 I CA -3.106 58.252 61.300 0.096 0.000 1.191 88 I CB 1.667 39.730 38.000 0.106 0.000 1.343 88 I HN -0.226 nan 8.210 nan 0.000 0.458 89 P HA 0.148 nan 4.420 nan 0.000 0.265 89 P C -0.570 176.918 177.300 0.312 0.000 1.187 89 P CA 0.202 63.479 63.100 0.295 0.000 0.766 89 P CB 0.796 32.694 31.700 0.329 0.000 0.820 90 A N 2.737 125.737 122.820 0.301 0.000 2.479 90 A HA 0.787 5.107 4.320 0.000 0.000 0.296 90 A C -1.734 175.725 177.584 -0.209 0.000 1.121 90 A CA -0.560 51.546 52.037 0.114 0.000 0.743 90 A CB 1.287 20.269 19.000 -0.029 0.000 1.323 90 A HN 0.492 nan 8.150 nan 0.000 0.415 91 L N 0.903 121.729 121.223 -0.661 0.000 2.404 91 L HA 0.662 5.003 4.340 0.000 0.000 0.272 91 L C -0.709 175.784 176.870 -0.627 0.000 0.980 91 L CA -0.278 53.991 54.840 -0.950 0.000 0.836 91 L CB 0.929 41.881 42.059 -1.844 0.000 1.238 91 L HN 0.930 nan 8.230 nan 0.000 0.408 92 C N 3.544 122.563 119.300 -0.468 0.000 2.407 92 C HA 0.657 5.117 4.460 0.000 0.000 0.366 92 C C 1.159 175.912 174.990 -0.395 0.000 1.213 92 C CA -0.328 58.408 59.018 -0.469 0.000 2.011 92 C CB 1.470 28.947 27.740 -0.438 0.000 2.306 92 C HN 0.984 nan 8.230 nan 0.000 0.527 93 E N 1.115 121.086 120.200 -0.382 0.000 3.257 93 E HA 0.185 4.535 4.350 0.000 0.000 0.402 93 E C -0.330 176.227 176.600 -0.072 0.000 0.383 93 E CA 0.130 56.459 56.400 -0.118 0.000 2.262 93 E CB -0.487 29.253 29.700 0.067 0.000 2.162 93 E HN 0.549 nan 8.360 nan 0.000 0.484 94 K N 3.198 123.690 120.400 0.154 0.000 2.511 94 K HA -0.002 4.319 4.320 0.000 0.000 0.280 94 K C -2.287 174.331 176.600 0.029 0.000 1.008 94 K CA -0.867 55.478 56.287 0.096 0.000 1.050 94 K CB -0.000 32.575 32.500 0.124 0.000 0.889 94 K HN 0.032 nan 8.250 nan 0.000 0.484 95 P HA -0.199 nan 4.420 nan 0.000 0.247 95 P C 0.388 177.663 177.300 -0.043 0.000 1.141 95 P CA 0.257 63.269 63.100 -0.147 0.000 0.858 95 P CB -0.344 31.352 31.700 -0.007 0.000 0.804 96 I N 0.436 120.986 120.570 -0.032 0.000 4.907 96 I HA -0.380 3.790 4.170 0.000 0.000 0.038 96 I C 0.793 176.955 176.117 0.075 0.000 0.635 96 I CA 1.575 62.895 61.300 0.033 0.000 0.210 96 I CB -2.105 35.830 38.000 -0.108 0.000 0.322 96 I HN 0.332 nan 8.210 nan 0.000 0.151 97 D N -0.667 119.746 120.400 0.021 0.000 2.621 97 D HA 0.667 5.307 4.640 0.000 0.000 0.255 97 D C 0.950 177.234 176.300 -0.027 0.000 1.122 97 D CA -0.530 53.464 54.000 -0.010 0.000 1.096 97 D CB 1.018 41.824 40.800 0.009 0.000 1.282 97 D HN 0.353 nan 8.370 nan 0.000 0.619 98 L N -0.459 120.739 121.223 -0.040 0.000 2.416 98 L HA 0.239 4.579 4.340 0.000 0.000 0.216 98 L C 0.265 177.119 176.870 -0.026 0.000 1.098 98 L CA 0.196 55.011 54.840 -0.040 0.000 0.840 98 L CB 0.008 42.028 42.059 -0.065 0.000 0.981 98 L HN 0.386 nan 8.230 nan 0.000 0.462 99 D N 0.322 120.710 120.400 -0.020 0.000 2.347 99 D HA 0.085 4.725 4.640 0.000 0.000 0.235 99 D C 0.986 177.288 176.300 0.003 0.000 1.149 99 D CA -0.244 53.750 54.000 -0.010 0.000 0.850 99 D CB 1.286 42.080 40.800 -0.009 0.000 1.061 99 D HN -0.031 nan 8.370 nan 0.000 0.487 100 I N 3.200 123.771 120.570 0.002 0.000 2.248 100 I HA -0.181 3.989 4.170 0.000 0.000 0.248 100 I C 0.833 176.964 176.117 0.024 0.000 1.107 100 I CA 1.344 62.650 61.300 0.009 0.000 1.373 100 I CB -0.273 37.730 38.000 0.005 0.000 1.055 100 I HN 0.435 nan 8.210 nan 0.000 0.418 104 R N 1.430 122.010 120.500 0.133 0.000 2.081 104 R HA -0.001 4.339 4.340 0.000 0.000 0.235 104 R C 2.322 178.681 176.300 0.097 0.000 1.131 104 R CA 1.617 57.790 56.100 0.122 0.000 0.960 104 R CB -0.433 29.911 30.300 0.072 0.000 0.856 104 R HN 0.572 nan 8.270 nan 0.000 0.436 105 A N 0.871 123.734 122.820 0.072 0.000 1.940 105 A HA -0.230 4.090 4.320 0.000 0.000 0.219 105 A C 2.438 180.038 177.584 0.028 0.000 1.176 105 A CA 1.606 53.667 52.037 0.041 0.000 0.631 105 A CB -0.994 18.024 19.000 0.031 0.000 0.814 105 A HN 0.528 nan 8.150 nan 0.000 0.446 106 C N -0.447 118.891 119.300 0.064 0.000 2.453 106 C HA -0.070 4.390 4.460 0.000 0.000 0.277 106 C C 2.704 177.607 174.990 -0.145 0.000 1.262 106 C CA 1.581 60.596 59.018 -0.005 0.000 1.718 106 C CB -1.048 26.766 27.740 0.124 0.000 2.031 106 C HN 0.699 nan 8.230 nan 0.000 0.480 107 K N 0.513 120.888 120.400 -0.042 0.000 2.009 107 K HA -0.212 4.108 4.320 0.000 0.000 0.210 107 K C 1.953 178.506 176.600 -0.079 0.000 1.049 107 K CA 2.134 58.363 56.287 -0.097 0.000 0.929 107 K CB -0.375 32.224 32.500 0.164 0.000 0.714 107 K HN 0.633 nan 8.250 nan 0.000 0.440 108 E N 0.606 120.794 120.200 -0.020 0.000 2.023 108 E HA -0.253 4.097 4.350 0.000 0.000 0.196 108 E C 2.185 178.757 176.600 -0.046 0.000 1.003 108 E CA 1.662 58.049 56.400 -0.021 0.000 0.809 108 E CB -0.115 29.584 29.700 -0.002 0.000 0.755 108 E HN 0.297 nan 8.360 nan 0.000 0.449 109 K N 1.184 121.551 120.400 -0.055 0.000 2.020 109 K HA -0.190 4.130 4.320 0.000 0.000 0.212 109 K C 2.221 178.770 176.600 -0.086 0.000 1.050 109 K CA 1.918 58.167 56.287 -0.063 0.000 0.929 109 K CB -0.324 32.137 32.500 -0.064 0.000 0.714 109 K HN 0.277 nan 8.250 nan 0.000 0.443 110 I N -2.482 118.009 120.570 -0.132 0.000 3.444 110 I HA 0.156 4.326 4.170 0.000 0.000 0.287 110 I C 1.280 177.329 176.117 -0.114 0.000 1.302 110 I CA 0.545 61.758 61.300 -0.146 0.000 1.368 110 I CB -0.556 37.299 38.000 -0.242 0.000 1.048 110 I HN 0.383 nan 8.210 nan 0.000 0.487 111 G N 2.690 111.435 108.800 -0.090 0.000 2.774 111 G HA2 -0.386 3.575 3.960 0.000 0.000 0.342 111 G HA3 -0.386 3.575 3.960 0.000 0.000 0.342 111 G C 0.429 175.297 174.900 -0.053 0.000 1.185 111 G CA 0.946 46.012 45.100 -0.055 0.000 0.956 111 G HN 0.566 nan 8.290 nan 0.000 0.561 112 D N 2.180 122.555 120.400 -0.041 0.000 2.738 112 D HA 0.389 5.029 4.640 0.000 0.000 0.246 112 D C 1.705 177.987 176.300 -0.030 0.000 1.270 112 D CA 0.728 54.715 54.000 -0.023 0.000 0.833 112 D CB -0.090 40.706 40.800 -0.007 0.000 1.040 112 D HN 0.516 nan 8.370 nan 0.000 0.487 113 G N 0.528 109.284 108.800 -0.074 0.000 2.650 113 G HA2 -0.061 3.899 3.960 0.000 0.000 0.214 113 G HA3 -0.061 3.899 3.960 0.000 0.000 0.214 113 G C 1.548 176.423 174.900 -0.042 0.000 1.136 113 G CA 0.428 45.486 45.100 -0.070 0.000 0.789 113 G HN 0.315 nan 8.290 nan 0.000 0.536 114 A N 0.738 123.530 122.820 -0.047 0.000 2.225 114 A HA 0.098 4.418 4.320 0.000 0.000 0.215 114 A C 2.457 180.133 177.584 0.153 0.000 1.164 114 A CA 1.823 53.916 52.037 0.093 0.000 0.710 114 A CB -0.236 18.864 19.000 0.168 0.000 0.780 114 A HN 0.299 nan 8.150 nan 0.000 0.473 115 S N -0.227 115.530 115.700 0.095 0.000 2.406 115 S HA -0.020 4.450 4.470 0.000 0.000 0.224 115 S C 1.565 176.247 174.600 0.136 0.000 1.030 115 S CA 0.989 59.239 58.200 0.083 0.000 0.958 115 S CB -0.057 63.155 63.200 0.019 0.000 0.811 115 S HN 0.680 nan 8.310 nan 0.000 0.489 116 K N 1.182 121.683 120.400 0.168 0.000 2.444 116 K HA 0.223 4.544 4.320 0.000 0.000 0.193 116 K C -0.146 176.721 176.600 0.446 0.000 1.024 116 K CA 0.091 56.560 56.287 0.303 0.000 1.077 116 K CB 0.264 32.871 32.500 0.177 0.000 0.833 116 K HN 0.150 nan 8.250 nan 0.000 0.517 120 G N 0.437 109.028 108.800 -0.348 0.000 3.530 120 G HA2 0.222 4.182 3.960 0.000 0.000 0.269 120 G HA3 0.222 4.182 3.960 0.000 0.000 0.269 120 G C -0.265 174.522 174.900 -0.188 0.000 1.314 120 G CA 0.007 44.980 45.100 -0.211 0.000 1.441 120 G HN 0.223 nan 8.290 nan 0.000 0.595 121 F N 2.305 122.283 119.950 0.046 0.000 2.652 121 F HA 0.090 4.617 4.527 0.000 0.000 0.352 121 F C 1.866 177.649 175.800 -0.028 0.000 1.259 121 F CA -1.435 56.564 58.000 -0.002 0.000 1.249 121 F CB -0.093 38.891 39.000 -0.028 0.000 1.628 121 F HN 0.349 nan 8.300 nan 0.000 0.654 122 N N 1.777 120.470 118.700 -0.011 0.000 2.258 122 N HA -0.233 4.507 4.740 0.000 0.000 0.187 122 N C 1.590 177.016 175.510 -0.140 0.000 1.012 122 N CA 1.089 54.052 53.050 -0.144 0.000 0.870 122 N CB -0.226 37.804 38.487 -0.762 0.000 0.977 122 N HN 0.468 nan 8.380 nan 0.000 0.434 123 R N 0.662 121.016 120.500 -0.243 0.000 2.127 123 R HA 0.051 4.391 4.340 0.000 0.000 0.238 123 R C 2.359 178.688 176.300 0.048 0.000 1.134 123 R CA 1.073 57.091 56.100 -0.136 0.000 0.975 123 R CB -0.201 30.022 30.300 -0.129 0.000 0.865 123 R HN 0.350 nan 8.270 nan 0.000 0.447 124 R N -0.337 120.037 120.500 -0.211 0.000 2.193 124 R HA -0.095 4.245 4.340 0.000 0.000 0.229 124 R C 1.131 177.119 176.300 -0.520 0.000 1.110 124 R CA 1.046 56.779 56.100 -0.611 0.000 0.988 124 R CB -0.078 29.406 30.300 -1.360 0.000 0.871 124 R HN 0.208 nan 8.270 nan 0.000 0.458 125 F N 0.349 120.292 119.950 -0.011 0.000 2.732 125 F HA 0.103 4.630 4.527 0.000 0.000 0.303 125 F C 0.474 176.341 175.800 0.111 0.000 1.110 125 F CA -0.723 57.304 58.000 0.045 0.000 1.355 125 F CB -0.101 38.901 39.000 0.004 0.000 1.081 125 F HN -0.111 nan 8.300 nan 0.000 0.565 126 D N 0.976 121.545 120.400 0.281 0.000 2.390 126 D HA 0.076 4.716 4.640 0.000 0.000 0.249 126 D C -1.713 174.697 176.300 0.184 0.000 1.144 126 D CA -1.661 52.503 54.000 0.272 0.000 0.880 126 D CB 1.284 42.309 40.800 0.375 0.000 1.182 126 D HN -0.120 nan 8.370 nan 0.000 0.451 127 P HA -0.173 nan 4.420 nan 0.000 0.216 127 P C 1.013 178.349 177.300 0.060 0.000 1.153 127 P CA 1.176 64.332 63.100 0.094 0.000 0.858 127 P CB 0.195 31.936 31.700 0.069 0.000 0.789 128 S N -1.312 114.365 115.700 -0.039 0.000 2.343 128 S HA -0.130 4.340 4.470 0.000 0.000 0.219 128 S C 1.640 176.272 174.600 0.055 0.000 1.033 128 S CA 1.311 59.460 58.200 -0.086 0.000 1.014 128 S CB -1.238 61.788 63.200 -0.290 0.000 0.915 128 S HN 0.035 nan 8.310 nan 0.000 0.435 129 F N 2.066 122.133 119.950 0.196 0.000 2.134 129 F HA 0.042 4.570 4.527 0.000 0.000 0.299 129 F C 2.660 178.611 175.800 0.251 0.000 1.097 129 F CA 0.190 58.346 58.000 0.259 0.000 1.264 129 F CB -1.399 37.783 39.000 0.304 0.000 1.001 129 F HN 0.182 nan 8.300 nan 0.000 0.479 130 A N 0.132 123.185 122.820 0.389 0.000 1.902 130 A HA -0.051 4.269 4.320 0.000 0.000 0.217 130 A C 2.477 180.147 177.584 0.143 0.000 1.181 130 A CA 1.881 54.085 52.037 0.279 0.000 0.623 130 A CB -1.278 17.851 19.000 0.215 0.000 0.818 130 A HN 0.302 nan 8.150 nan 0.000 0.443 131 A N 0.063 122.965 122.820 0.137 0.000 1.877 131 A HA -0.100 4.221 4.320 0.000 0.000 0.216 131 A C 2.124 179.758 177.584 0.083 0.000 1.186 131 A CA 1.545 53.635 52.037 0.089 0.000 0.620 131 A CB -0.633 18.415 19.000 0.079 0.000 0.822 131 A HN 0.497 nan 8.150 nan 0.000 0.443 132 I N 0.090 120.754 120.570 0.157 0.000 2.208 132 I HA -0.276 3.894 4.170 0.000 0.000 0.245 132 I C 2.553 178.744 176.117 0.123 0.000 1.097 132 I CA 1.512 62.933 61.300 0.201 0.000 1.363 132 I CB -0.489 37.718 38.000 0.346 0.000 1.051 132 I HN 0.493 nan 8.210 nan 0.000 0.413 133 N N 1.518 120.153 118.700 -0.109 0.000 2.084 133 N HA -0.172 4.568 4.740 0.000 0.000 0.190 133 N C 1.910 177.169 175.510 -0.418 0.000 1.030 133 N CA 1.846 54.432 53.050 -0.773 0.000 0.849 133 N CB 0.062 37.665 38.487 -1.473 0.000 1.012 133 N HN 0.339 nan 8.380 nan 0.000 0.423 134 A N 1.532 124.228 122.820 -0.207 0.000 1.873 134 A HA -0.077 4.243 4.320 0.000 0.000 0.215 134 A C 2.323 179.865 177.584 -0.069 0.000 1.186 134 A CA 1.070 53.039 52.037 -0.112 0.000 0.616 134 A CB -0.497 18.483 19.000 -0.032 0.000 0.823 134 A HN 0.369 nan 8.150 nan 0.000 0.442 135 R N -0.721 119.761 120.500 -0.030 0.000 2.120 135 R HA -0.058 4.282 4.340 0.000 0.000 0.234 135 R C 1.959 178.251 176.300 -0.013 0.000 1.123 135 R CA 1.303 57.399 56.100 -0.007 0.000 0.975 135 R CB -0.481 29.832 30.300 0.020 0.000 0.866 135 R HN 0.392 nan 8.270 nan 0.000 0.446 136 V N 0.884 120.790 119.914 -0.013 0.000 2.358 136 V HA -0.192 3.928 4.120 0.000 0.000 0.246 136 V C 2.380 178.449 176.094 -0.042 0.000 1.047 136 V CA 1.904 64.204 62.300 -0.001 0.000 1.035 136 V CB -0.560 31.308 31.823 0.075 0.000 0.658 136 V HN 0.391 nan 8.190 nan 0.000 0.452 137 A N 0.174 122.939 122.820 -0.091 0.000 2.019 137 A HA -0.219 4.101 4.320 0.000 0.000 0.219 137 A C 1.869 179.422 177.584 -0.053 0.000 1.164 137 A CA 1.980 53.964 52.037 -0.088 0.000 0.644 137 A CB -0.710 18.215 19.000 -0.125 0.000 0.805 137 A HN 0.570 nan 8.150 nan 0.000 0.449 138 N N -0.045 118.630 118.700 -0.042 0.000 2.362 138 N HA 0.002 4.743 4.740 0.000 0.000 0.204 138 N C -0.024 175.473 175.510 -0.022 0.000 1.166 138 N CA 0.178 53.212 53.050 -0.027 0.000 0.831 138 N CB -0.230 38.246 38.487 -0.019 0.000 1.008 138 N HN 0.267 nan 8.380 nan 0.000 0.472 139 Q N -0.826 118.958 119.800 -0.027 0.000 2.480 139 Q HA -0.280 4.060 4.340 0.000 0.000 0.265 139 Q C 0.563 176.548 176.000 -0.026 0.000 1.072 139 Q CA 0.814 56.602 55.803 -0.027 0.000 1.018 139 Q CB -1.845 26.879 28.738 -0.024 0.000 1.433 139 Q HN 0.682 nan 8.270 nan 0.000 0.513 140 E N 0.532 120.719 120.200 -0.021 0.000 2.204 140 E HA -0.113 4.237 4.350 0.000 0.000 0.194 140 E C 1.549 178.131 176.600 -0.030 0.000 0.989 140 E CA 1.288 57.677 56.400 -0.018 0.000 0.824 140 E CB 0.075 29.770 29.700 -0.007 0.000 0.756 140 E HN 0.687 nan 8.360 nan 0.000 0.477 141 I N -3.734 116.811 120.570 -0.041 0.000 3.707 141 I HA 0.470 4.640 4.170 0.000 0.000 0.330 141 I C 0.607 176.660 176.117 -0.105 0.000 1.572 141 I CA -0.218 61.037 61.300 -0.075 0.000 1.104 141 I CB 0.663 38.614 38.000 -0.081 0.000 1.240 141 I HN 0.076 nan 8.210 nan 0.000 0.475 142 G N 2.493 111.247 108.800 -0.076 0.000 2.598 142 G HA2 -0.261 3.700 3.960 0.000 0.000 0.244 142 G HA3 -0.261 3.700 3.960 0.000 0.000 0.244 142 G C -0.556 174.301 174.900 -0.072 0.000 1.302 142 G CA -0.272 44.781 45.100 -0.077 0.000 0.903 142 G HN 0.515 nan 8.290 nan 0.000 0.575 143 N N 0.412 119.070 118.700 -0.071 0.000 2.475 143 N HA 0.327 5.068 4.740 0.000 0.000 0.267 143 N C 0.360 175.833 175.510 -0.062 0.000 1.169 143 N CA -0.366 52.653 53.050 -0.052 0.000 0.947 143 N CB 1.387 39.851 38.487 -0.038 0.000 1.061 143 N HN 0.711 nan 8.380 nan 0.000 0.466 144 L N 2.172 123.377 121.223 -0.030 0.000 2.513 144 L HA 0.009 4.349 4.340 0.000 0.000 0.272 144 L C 0.992 177.862 176.870 -0.000 0.000 1.187 144 L CA 0.964 55.796 54.840 -0.013 0.000 0.895 144 L CB 0.131 42.210 42.059 0.033 0.000 1.147 144 L HN 0.589 nan 8.230 nan 0.000 0.483 145 E N 2.792 123.003 120.200 0.018 0.000 2.399 145 E HA 0.164 4.514 4.350 0.000 0.000 0.206 145 E C -0.252 176.411 176.600 0.106 0.000 0.812 145 E CA -0.012 56.429 56.400 0.069 0.000 1.138 145 E CB 0.613 30.377 29.700 0.106 0.000 1.140 145 E HN 0.666 nan 8.360 nan 0.000 0.536 146 Q N 0.862 120.754 119.800 0.153 0.000 2.331 146 Q HA 0.534 4.874 4.340 0.000 0.000 0.272 146 Q C -1.824 174.199 176.000 0.038 0.000 1.062 146 Q CA -0.686 55.180 55.803 0.106 0.000 0.806 146 Q CB 3.005 31.828 28.738 0.142 0.000 1.312 146 Q HN -0.041 nan 8.270 nan 0.000 0.431 147 L N 2.567 123.765 121.223 -0.041 0.000 2.404 147 L HA 0.534 4.874 4.340 0.000 0.000 0.272 147 L C -1.733 175.068 176.870 -0.114 0.000 0.980 147 L CA -0.570 54.187 54.840 -0.137 0.000 0.836 147 L CB 1.942 43.860 42.059 -0.235 0.000 1.238 147 L HN 0.434 nan 8.230 nan 0.000 0.408 148 V N 6.496 126.347 119.914 -0.104 0.000 2.417 148 V HA 0.546 4.666 4.120 0.000 0.000 0.291 148 V C -0.033 176.009 176.094 -0.086 0.000 1.024 148 V CA -0.374 61.881 62.300 -0.076 0.000 0.861 148 V CB 1.583 33.375 31.823 -0.050 0.000 0.985 148 V HN 0.579 nan 8.190 nan 0.000 0.436 149 I N 5.936 126.463 120.570 -0.073 0.000 2.436 149 I HA 0.538 4.708 4.170 0.000 0.000 0.289 149 I C -0.770 175.334 176.117 -0.022 0.000 1.010 149 I CA -0.411 60.846 61.300 -0.072 0.000 1.098 149 I CB 2.071 40.010 38.000 -0.103 0.000 1.266 149 I HN 0.418 nan 8.210 nan 0.000 0.434 150 I N 5.041 125.612 120.570 0.001 0.000 2.411 150 I HA 0.346 4.516 4.170 0.000 0.000 0.284 150 I C -0.540 175.601 176.117 0.040 0.000 1.012 150 I CA -0.127 61.191 61.300 0.031 0.000 1.119 150 I CB 1.695 39.724 38.000 0.047 0.000 1.261 150 I HN 0.473 nan 8.210 nan 0.000 0.448 151 S N 6.510 122.240 115.700 0.050 0.000 2.561 151 S HA 0.629 5.099 4.470 0.000 0.000 0.303 151 S C -0.542 174.121 174.600 0.105 0.000 1.110 151 S CA -0.827 57.410 58.200 0.062 0.000 1.034 151 S CB 1.672 64.925 63.200 0.090 0.000 1.010 151 S HN 0.512 nan 8.310 nan 0.000 0.482 152 R N 1.860 122.430 120.500 0.118 0.000 2.510 152 R HA 0.344 4.684 4.340 0.000 0.000 0.294 152 R C -1.609 174.832 176.300 0.235 0.000 1.056 152 R CA -0.841 55.342 56.100 0.139 0.000 0.918 152 R CB 1.364 31.690 30.300 0.044 0.000 1.187 152 R HN 0.475 nan 8.270 nan 0.000 0.437 153 D N 3.424 123.977 120.400 0.254 0.000 2.362 153 D HA 0.063 4.703 4.640 0.000 0.000 0.242 153 D C -1.501 174.863 176.300 0.106 0.000 1.132 153 D CA -1.945 52.191 54.000 0.226 0.000 0.907 153 D CB 1.004 41.889 40.800 0.141 0.000 1.195 153 D HN 0.134 nan 8.370 nan 0.000 0.429 154 P HA -0.041 nan 4.420 nan 0.000 0.216 154 P C -0.503 176.789 177.300 -0.013 0.000 1.150 154 P CA 1.489 64.556 63.100 -0.055 0.000 0.837 154 P CB 0.410 32.038 31.700 -0.119 0.000 0.786 155 A N -3.079 119.770 122.820 0.048 0.000 2.597 155 A HA 0.568 4.888 4.320 0.000 0.000 0.292 155 A C -3.009 174.655 177.584 0.134 0.000 1.057 155 A CA -1.281 50.822 52.037 0.109 0.000 0.674 155 A CB -0.003 19.042 19.000 0.074 0.000 1.278 155 A HN -0.253 nan 8.150 nan 0.000 0.416 156 P HA 0.430 nan 4.420 nan 0.000 0.269 156 P C 0.160 177.525 177.300 0.108 0.000 1.209 156 P CA 0.392 63.589 63.100 0.162 0.000 0.776 156 P CB 0.737 32.550 31.700 0.189 0.000 0.876 157 A N 4.640 127.510 122.820 0.084 0.000 2.327 157 A HA 0.431 4.751 4.320 0.000 0.000 0.255 157 A C -2.087 175.557 177.584 0.100 0.000 1.099 157 A CA -1.139 50.922 52.037 0.040 0.000 0.801 157 A CB -1.351 17.617 19.000 -0.054 0.000 1.062 157 A HN 0.419 nan 8.150 nan 0.000 0.496 158 P HA 0.052 nan 4.420 nan 0.000 0.267 158 P C 0.729 178.117 177.300 0.146 0.000 1.200 158 P CA -0.098 63.068 63.100 0.111 0.000 0.772 158 P CB 0.539 32.293 31.700 0.090 0.000 0.855 159 K N 2.676 123.165 120.400 0.148 0.000 2.107 159 K HA -0.294 4.027 4.320 0.000 0.000 0.211 159 K C 0.942 177.614 176.600 0.121 0.000 1.049 159 K CA 2.071 58.483 56.287 0.208 0.000 0.927 159 K CB -0.331 32.301 32.500 0.221 0.000 0.714 159 K HN 0.403 nan 8.250 nan 0.000 0.452 160 D N -0.501 119.952 120.400 0.088 0.000 2.144 160 D HA -0.199 4.441 4.640 0.000 0.000 0.199 160 D C 1.806 178.088 176.300 -0.030 0.000 0.984 160 D CA 1.193 55.206 54.000 0.022 0.000 0.834 160 D CB -0.331 40.492 40.800 0.039 0.000 0.955 160 D HN 0.366 nan 8.370 nan 0.000 0.465 161 Y N 1.517 121.778 120.300 -0.065 0.000 2.200 161 Y HA -0.092 4.458 4.550 0.001 0.000 0.290 161 Y C 2.297 178.113 175.900 -0.140 0.000 1.137 161 Y CA 1.006 59.057 58.100 -0.081 0.000 1.163 161 Y CB -0.230 38.206 38.460 -0.040 0.000 0.988 161 Y HN -0.135 nan 8.280 nan 0.000 0.518 162 I N -0.004 120.539 120.570 -0.046 0.000 2.454 162 I HA -0.311 3.859 4.170 0.000 0.000 0.254 162 I C 2.548 178.318 176.117 -0.578 0.000 1.156 162 I CA 1.086 62.265 61.300 -0.201 0.000 1.433 162 I CB -0.666 37.302 38.000 -0.054 0.000 1.082 162 I HN 0.310 nan 8.210 nan 0.000 0.432 163 A N 0.661 123.052 122.820 -0.716 0.000 1.930 163 A HA -0.007 4.313 4.320 0.000 0.000 0.217 163 A C 2.158 179.455 177.584 -0.479 0.000 1.175 163 A CA 1.681 53.225 52.037 -0.821 0.000 0.627 163 A CB -0.830 17.829 19.000 -0.569 0.000 0.815 163 A HN 0.457 nan 8.150 nan 0.000 0.443 164 G N -0.590 107.954 108.800 -0.426 0.000 3.690 164 G HA2 0.289 4.249 3.960 0.000 0.000 0.283 164 G HA3 0.289 4.249 3.960 0.000 0.000 0.283 164 G C 1.248 175.875 174.900 -0.454 0.000 1.057 164 G CA 0.962 45.842 45.100 -0.366 0.000 0.821 164 G HN 0.626 nan 8.290 nan 0.000 0.526 165 S N -0.329 115.072 115.700 -0.499 0.000 2.371 165 S HA 0.265 4.735 4.470 0.000 0.000 0.224 165 S C 2.003 176.460 174.600 -0.237 0.000 1.029 165 S CA 1.431 59.356 58.200 -0.458 0.000 0.978 165 S CB -0.251 62.779 63.200 -0.284 0.000 0.833 165 S HN 1.454 nan 8.310 nan 0.000 0.466 166 G N 0.222 108.910 108.800 -0.187 0.000 2.159 166 G HA2 0.349 4.310 3.960 0.000 0.000 0.227 166 G HA3 0.349 4.310 3.960 0.000 0.000 0.227 166 G C 0.931 175.804 174.900 -0.044 0.000 0.986 166 G CA 0.057 45.095 45.100 -0.103 0.000 0.651 166 G HN 1.954 nan 8.290 nan 0.000 0.523 167 G N -1.385 107.378 108.800 -0.061 0.000 2.690 167 G HA2 0.107 4.067 3.960 0.000 0.000 0.686 167 G HA3 0.107 4.067 3.960 0.000 0.000 0.686 167 G C 0.761 175.655 174.900 -0.010 0.000 1.277 167 G CA 0.069 45.160 45.100 -0.015 0.000 0.799 167 G HN 1.373 nan 8.290 nan 0.000 0.613 168 I N 0.318 120.847 120.570 -0.069 0.000 2.194 168 I HA -0.145 4.026 4.170 0.000 0.000 0.246 168 I C 2.549 178.581 176.117 -0.142 0.000 1.093 168 I CA 2.291 63.509 61.300 -0.137 0.000 1.355 168 I CB -0.202 37.648 38.000 -0.249 0.000 1.046 168 I HN 0.546 nan 8.210 nan 0.000 0.413 169 F N 1.071 121.063 119.950 0.070 0.000 2.134 169 F HA -0.168 4.359 4.527 0.001 0.000 0.299 169 F C 2.677 178.477 175.800 0.001 0.000 1.097 169 F CA 1.535 59.559 58.000 0.040 0.000 1.264 169 F CB -0.688 38.341 39.000 0.048 0.000 1.001 169 F HN -0.039 nan 8.300 nan 0.000 0.479 170 R N -0.487 120.114 120.500 0.168 0.000 2.119 170 R HA -0.021 4.319 4.340 0.000 0.000 0.222 170 R C 0.598 176.897 176.300 -0.002 0.000 1.088 170 R CA 0.813 56.951 56.100 0.064 0.000 0.984 170 R CB -0.397 29.925 30.300 0.036 0.000 0.884 170 R HN 0.250 nan 8.270 nan 0.000 0.447 174 I N 1.511 122.081 120.570 -0.000 0.000 2.264 174 I HA -0.261 3.910 4.170 0.000 0.000 0.248 174 I C 2.156 178.254 176.117 -0.032 0.000 1.111 174 I CA 1.887 63.165 61.300 -0.037 0.000 1.382 174 I CB 0.015 37.967 38.000 -0.080 0.000 1.060 174 I HN 0.442 nan 8.210 nan 0.000 0.418 175 H N 0.100 119.238 119.070 0.113 0.000 2.389 175 H HA -0.156 4.400 4.556 0.000 0.000 0.299 175 H C 1.777 177.104 175.328 -0.002 0.000 1.081 175 H CA 1.520 57.627 56.048 0.098 0.000 1.345 175 H CB 0.015 29.850 29.762 0.122 0.000 1.393 175 H HN 0.380 nan 8.280 nan 0.000 0.520 176 D N 0.493 120.965 120.400 0.120 0.000 2.144 176 D HA -0.101 4.539 4.640 0.000 0.000 0.200 176 D C 2.151 178.449 176.300 -0.004 0.000 0.978 176 D CA 0.637 54.659 54.000 0.036 0.000 0.833 176 D CB -0.016 40.810 40.800 0.043 0.000 0.961 176 D HN 0.351 nan 8.370 nan 0.000 0.470 177 L N 0.608 121.829 121.223 -0.003 0.000 2.083 177 L HA -0.122 4.218 4.340 0.000 0.000 0.209 177 L C 1.288 178.106 176.870 -0.088 0.000 1.083 177 L CA 0.505 55.328 54.840 -0.029 0.000 0.752 177 L CB -0.326 41.724 42.059 -0.015 0.000 0.899 177 L HN -0.029 nan 8.230 nan 0.000 0.433 181 R N -0.661 119.882 120.500 0.071 0.000 2.152 181 R HA -0.045 4.295 4.340 0.000 0.000 0.232 181 R C 1.774 178.163 176.300 0.148 0.000 1.117 181 R CA 1.579 57.720 56.100 0.069 0.000 0.981 181 R CB -0.370 29.929 30.300 -0.002 0.000 0.870 181 R HN 0.534 nan 8.270 nan 0.000 0.451 182 F N 0.489 120.430 119.950 -0.015 0.000 2.202 182 F HA -0.153 4.374 4.527 0.000 0.000 0.301 182 F C 1.305 177.034 175.800 -0.118 0.000 1.082 182 F CA 1.178 59.130 58.000 -0.079 0.000 1.313 182 F CB -0.229 38.717 39.000 -0.091 0.000 1.024 182 F HN -0.129 nan 8.300 nan 0.000 0.495 183 F N -1.175 118.716 119.950 -0.098 0.000 2.437 183 F HA 0.186 4.713 4.527 0.000 0.000 0.288 183 F C 0.497 176.239 175.800 -0.097 0.000 1.085 183 F CA 0.435 58.321 58.000 -0.190 0.000 1.430 183 F CB 0.251 39.157 39.000 -0.157 0.000 1.120 183 F HN -0.406 nan 8.300 nan 0.000 0.556 184 V N 1.122 121.122 119.914 0.142 0.000 2.454 184 V HA 0.190 4.310 4.120 0.000 0.000 0.267 184 V C -1.983 174.142 176.094 0.050 0.000 0.993 184 V CA -1.172 61.171 62.300 0.071 0.000 0.836 184 V CB 1.116 32.974 31.823 0.059 0.000 1.055 184 V HN -0.083 nan 8.190 nan 0.000 0.452 185 P HA -0.103 nan 4.420 nan 0.000 0.216 185 P C 0.286 177.598 177.300 0.019 0.000 1.150 185 P CA 1.227 64.346 63.100 0.031 0.000 0.837 185 P CB 0.057 31.776 31.700 0.031 0.000 0.786 186 N N 0.550 119.261 118.700 0.017 0.000 2.602 186 N HA 0.158 4.898 4.740 0.000 0.000 0.238 186 N C -0.588 174.926 175.510 0.008 0.000 1.084 186 N CA -0.464 52.593 53.050 0.011 0.000 0.952 186 N CB 0.317 38.811 38.487 0.010 0.000 1.244 186 N HN -0.034 nan 8.380 nan 0.000 0.512 187 I N 2.531 123.104 120.570 0.004 0.000 2.336 187 I HA 0.063 4.234 4.170 0.000 0.000 0.292 187 I C 1.457 177.572 176.117 -0.004 0.000 0.991 187 I CA -0.406 60.894 61.300 -0.001 0.000 1.227 187 I CB 1.482 39.478 38.000 -0.006 0.000 1.366 187 I HN 0.284 nan 8.210 nan 0.000 0.466 188 V N 2.742 122.652 119.914 -0.005 0.000 2.922 188 V HA 0.337 4.457 4.120 0.000 0.000 0.242 188 V C 0.619 176.705 176.094 -0.012 0.000 1.094 188 V CA 0.462 62.758 62.300 -0.007 0.000 1.106 188 V CB -0.090 31.730 31.823 -0.004 0.000 0.799 188 V HN 0.718 nan 8.190 nan 0.000 0.474 189 E N -0.306 119.886 120.200 -0.014 0.000 2.336 189 E HA 0.758 5.109 4.350 0.000 0.000 0.267 189 E C -1.733 174.850 176.600 -0.027 0.000 0.906 189 E CA -0.708 55.679 56.400 -0.020 0.000 0.781 189 E CB 3.075 32.764 29.700 -0.018 0.000 1.261 189 E HN 0.132 nan 8.360 nan 0.000 0.436 190 V N 1.462 121.354 119.914 -0.037 0.000 2.623 190 V HA 0.450 4.570 4.120 0.000 0.000 0.304 190 V C -0.812 175.247 176.094 -0.057 0.000 1.054 190 V CA -0.612 61.658 62.300 -0.050 0.000 0.882 190 V CB 2.156 33.937 31.823 -0.069 0.000 1.002 190 V HN 0.704 nan 8.190 nan 0.000 0.424 191 T N 3.617 118.140 114.554 -0.052 0.000 2.881 191 T HA 0.850 5.200 4.350 0.000 0.000 0.290 191 T C -0.489 174.180 174.700 -0.052 0.000 1.000 191 T CA -0.395 61.675 62.100 -0.051 0.000 0.978 191 T CB 1.818 70.666 68.868 -0.032 0.000 0.997 191 T HN 1.057 nan 8.240 nan 0.000 0.443 192 A N 2.258 125.038 122.820 -0.068 0.000 2.520 192 A HA 0.813 5.133 4.320 0.000 0.000 0.298 192 A C -0.555 177.007 177.584 -0.036 0.000 1.051 192 A CA -0.810 51.200 52.037 -0.044 0.000 0.690 192 A CB 1.618 20.535 19.000 -0.140 0.000 1.281 192 A HN 0.647 nan 8.150 nan 0.000 0.402 193 T N 1.157 115.704 114.554 -0.012 0.000 2.841 193 T HA 0.693 5.043 4.350 0.000 0.000 0.285 193 T C 0.171 174.772 174.700 -0.165 0.000 0.991 193 T CA -0.045 62.011 62.100 -0.073 0.000 0.966 193 T CB 1.723 70.561 68.868 -0.050 0.000 0.962 193 T HN 1.221 nan 8.240 nan 0.000 0.438 194 G N 1.010 109.558 108.800 -0.421 0.000 2.453 194 G HA2 0.826 4.787 3.960 0.000 0.000 0.323 194 G HA3 0.826 4.787 3.960 0.000 0.000 0.323 194 G C -1.136 173.492 174.900 -0.454 0.000 1.198 194 G CA -0.733 43.828 45.100 -0.899 0.000 0.959 194 G HN 0.983 nan 8.290 nan 0.000 0.482 195 A N 0.919 123.651 122.820 -0.147 0.000 2.583 195 A HA 0.831 5.151 4.320 0.000 0.000 0.289 195 A C -1.006 176.669 177.584 0.151 0.000 1.151 195 A CA -0.914 51.163 52.037 0.067 0.000 0.695 195 A CB 1.606 20.618 19.000 0.020 0.000 1.290 195 A HN 0.555 nan 8.150 nan 0.000 0.419 196 N N 1.041 119.789 118.700 0.080 0.000 2.648 196 N HA 0.325 5.065 4.740 0.000 0.000 0.261 196 N C 0.180 175.677 175.510 -0.023 0.000 1.138 196 N CA 0.050 53.097 53.050 -0.006 0.000 0.804 196 N CB 1.733 40.214 38.487 -0.011 0.000 1.237 196 N HN 0.640 nan 8.380 nan 0.000 0.532 197 V N -1.030 118.870 119.914 -0.024 0.000 3.621 197 V HA 0.276 4.396 4.120 0.000 0.000 0.263 197 V C 0.997 177.167 176.094 0.125 0.000 1.272 197 V CA 0.509 62.851 62.300 0.069 0.000 1.080 197 V CB -0.692 31.224 31.823 0.154 0.000 0.816 197 V HN 0.479 nan 8.190 nan 0.000 0.451 198 F N -0.708 119.204 119.950 -0.063 0.000 2.764 198 F HA 0.565 5.092 4.527 0.001 0.000 0.342 198 F C 0.799 176.558 175.800 -0.068 0.000 0.873 198 F CA 0.244 58.202 58.000 -0.070 0.000 1.086 198 F CB 0.048 38.971 39.000 -0.129 0.000 0.937 198 F HN -0.096 nan 8.300 nan 0.000 0.623 199 S N 1.600 116.720 115.700 -0.967 0.000 2.400 199 S HA 0.237 4.707 4.470 0.000 0.000 0.295 199 S C 0.646 175.083 174.600 -0.270 0.000 1.113 199 S CA -0.287 57.588 58.200 -0.541 0.000 1.064 199 S CB 0.849 63.618 63.200 -0.718 0.000 0.990 199 S HN 0.414 nan 8.310 nan 0.000 0.502 200 Q N 3.138 122.858 119.800 -0.135 0.000 2.084 200 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 200 Q C 1.922 177.837 176.000 -0.142 0.000 0.978 200 Q CA 1.806 57.541 55.803 -0.113 0.000 0.844 200 Q CB -0.169 28.528 28.738 -0.070 0.000 0.898 200 Q HN 0.877 nan 8.270 nan 0.000 0.426 201 E N 0.779 120.908 120.200 -0.119 0.000 2.012 201 E HA -0.218 4.132 4.350 0.000 0.000 0.197 201 E C 1.850 178.379 176.600 -0.118 0.000 1.007 201 E CA 1.372 57.696 56.400 -0.127 0.000 0.816 201 E CB -0.187 29.506 29.700 -0.013 0.000 0.762 201 E HN 0.362 nan 8.360 nan 0.000 0.451 202 I N 1.033 121.574 120.570 -0.048 0.000 2.315 202 I HA -0.310 3.860 4.170 0.000 0.000 0.251 202 I C 2.553 178.632 176.117 -0.063 0.000 1.125 202 I CA 0.939 62.241 61.300 0.004 0.000 1.392 202 I CB -0.407 37.527 38.000 -0.110 0.000 1.065 202 I HN 0.241 nan 8.210 nan 0.000 0.424 203 A N 1.485 124.221 122.820 -0.141 0.000 1.858 203 A HA -0.239 4.081 4.320 0.000 0.000 0.216 203 A C 2.237 179.736 177.584 -0.142 0.000 1.190 203 A CA 1.971 53.925 52.037 -0.140 0.000 0.617 203 A CB -0.714 18.206 19.000 -0.134 0.000 0.827 203 A HN 0.624 nan 8.150 nan 0.000 0.443 204 E N -1.384 118.689 120.200 -0.210 0.000 2.204 204 E HA -0.148 4.202 4.350 0.000 0.000 0.194 204 E C 0.922 177.393 176.600 -0.215 0.000 0.989 204 E CA 0.904 57.155 56.400 -0.248 0.000 0.824 204 E CB -0.407 29.085 29.700 -0.347 0.000 0.756 204 E HN 0.562 nan 8.360 nan 0.000 0.477 205 F N 1.428 121.321 119.950 -0.094 0.000 2.769 205 F HA 0.151 4.678 4.527 0.000 0.000 0.304 205 F C 0.132 175.857 175.800 -0.126 0.000 1.158 205 F CA -0.312 57.631 58.000 -0.095 0.000 1.398 205 F CB -1.044 37.902 39.000 -0.090 0.000 1.094 205 F HN -0.094 nan 8.300 nan 0.000 0.553 206 N N 1.625 120.319 118.700 -0.010 0.000 2.686 206 N HA -0.255 4.485 4.740 0.000 0.000 0.261 206 N C -0.841 174.539 175.510 -0.218 0.000 1.001 206 N CA 0.827 53.807 53.050 -0.116 0.000 0.764 206 N CB -0.613 37.825 38.487 -0.082 0.000 0.898 206 N HN 0.398 nan 8.380 nan 0.000 0.544 207 D N -0.974 119.273 120.400 -0.254 0.000 2.566 207 D HA 0.493 5.133 4.640 0.000 0.000 0.254 207 D C -1.084 174.952 176.300 -0.440 0.000 1.090 207 D CA -0.433 53.361 54.000 -0.343 0.000 1.034 207 D CB 0.683 41.410 40.800 -0.121 0.000 1.434 207 D HN 0.071 nan 8.370 nan 0.000 0.509 208 Y N -0.081 120.167 120.300 -0.087 0.000 2.420 208 Y HA 0.257 4.807 4.550 0.000 0.000 0.334 208 Y C 0.756 176.557 175.900 -0.164 0.000 1.094 208 Y CA -0.677 57.350 58.100 -0.123 0.000 1.126 208 Y CB 1.486 39.867 38.460 -0.133 0.000 1.217 208 Y HN 0.309 nan 8.280 nan 0.000 0.462 209 D N -0.730 119.651 120.400 -0.031 0.000 2.395 209 D HA 0.082 4.722 4.640 0.000 0.000 0.213 209 D C -0.226 176.076 176.300 0.004 0.000 1.110 209 D CA 0.007 53.915 54.000 -0.153 0.000 0.835 209 D CB 0.490 40.916 40.800 -0.624 0.000 0.965 209 D HN 0.553 nan 8.370 nan 0.000 0.505 210 Q N 0.257 120.075 119.800 0.029 0.000 2.443 210 Q HA 0.459 4.799 4.340 0.000 0.000 0.258 210 Q C -1.991 173.984 176.000 -0.042 0.000 0.967 210 Q CA -0.725 55.101 55.803 0.038 0.000 0.951 210 Q CB 2.251 31.040 28.738 0.084 0.000 1.459 210 Q HN 0.047 nan 8.270 nan 0.000 0.415 211 V N 0.437 120.317 119.914 -0.057 0.000 3.188 211 V HA 0.789 4.909 4.120 0.000 0.000 0.305 211 V C -1.245 174.846 176.094 -0.005 0.000 1.232 211 V CA -0.791 61.457 62.300 -0.086 0.000 1.043 211 V CB 2.379 34.082 31.823 -0.200 0.000 1.068 211 V HN 0.807 nan 8.190 nan 0.000 0.439 212 I N 1.390 121.975 120.570 0.025 0.000 2.607 212 I HA 0.661 4.831 4.170 0.000 0.000 0.290 212 I C -1.133 175.022 176.117 0.062 0.000 1.129 212 I CA -0.843 60.479 61.300 0.037 0.000 1.042 212 I CB 2.343 40.352 38.000 0.014 0.000 1.242 212 I HN 0.511 nan 8.210 nan 0.000 0.421 213 V N 4.155 124.106 119.914 0.063 0.000 2.680 213 V HA 0.575 4.695 4.120 0.000 0.000 0.309 213 V C -0.292 175.811 176.094 0.015 0.000 1.052 213 V CA -0.391 61.940 62.300 0.052 0.000 0.908 213 V CB 2.322 34.196 31.823 0.084 0.000 1.001 213 V HN 0.741 nan 8.190 nan 0.000 0.431 214 T N 5.791 120.344 114.554 -0.001 0.000 2.890 214 T HA 0.621 4.972 4.350 0.000 0.000 0.295 214 T C -0.582 174.109 174.700 -0.015 0.000 0.993 214 T CA -0.285 61.809 62.100 -0.010 0.000 0.979 214 T CB 0.717 69.578 68.868 -0.013 0.000 0.967 214 T HN 0.346 nan 8.240 nan 0.000 0.441 215 L N 2.592 123.806 121.223 -0.014 0.000 2.334 215 L HA 0.675 5.015 4.340 0.000 0.000 0.272 215 L C 0.424 177.287 176.870 -0.012 0.000 1.020 215 L CA -1.128 53.702 54.840 -0.015 0.000 0.812 215 L CB 1.609 43.659 42.059 -0.014 0.000 1.264 215 L HN 0.365 nan 8.230 nan 0.000 0.439 216 R N 0.797 121.291 120.500 -0.010 0.000 2.387 216 R HA 0.568 4.909 4.340 0.000 0.000 0.314 216 R C -0.302 175.996 176.300 -0.002 0.000 0.958 216 R CA -0.432 55.664 56.100 -0.006 0.000 0.846 216 R CB 1.665 31.961 30.300 -0.007 0.000 1.147 216 R HN 0.814 nan 8.270 nan 0.000 0.447 217 G N 0.626 109.427 108.800 0.002 0.000 2.504 217 G HA2 0.070 4.030 3.960 0.000 0.000 0.288 217 G HA3 0.070 4.030 3.960 0.000 0.000 0.288 217 G C 0.866 175.769 174.900 0.005 0.000 1.182 217 G CA -0.313 44.791 45.100 0.006 0.000 0.894 217 G HN 0.762 nan 8.290 nan 0.000 0.521 218 S N -0.507 115.196 115.700 0.006 0.000 2.493 218 S HA -0.079 4.391 4.470 0.000 0.000 0.243 218 S C 1.308 175.911 174.600 0.005 0.000 0.991 218 S CA 1.104 59.306 58.200 0.004 0.000 0.957 218 S CB -0.066 63.137 63.200 0.005 0.000 0.756 218 S HN 0.594 nan 8.310 nan 0.000 0.521 219 K N 0.250 120.654 120.400 0.006 0.000 2.438 219 K HA 0.386 4.706 4.320 0.000 0.000 0.205 219 K C 0.913 177.518 176.600 0.008 0.000 1.033 219 K CA 0.266 56.556 56.287 0.006 0.000 1.089 219 K CB 0.753 33.256 32.500 0.005 0.000 0.857 219 K HN 0.437 nan 8.250 nan 0.000 0.522 220 G N 1.799 110.603 108.800 0.008 0.000 2.163 220 G HA2 -0.228 3.732 3.960 0.000 0.000 0.213 220 G HA3 -0.228 3.732 3.960 0.000 0.000 0.213 220 G C -0.439 174.470 174.900 0.014 0.000 0.991 220 G CA -0.405 44.701 45.100 0.010 0.000 0.653 220 G HN 0.323 nan 8.290 nan 0.000 0.518 221 E N 0.004 120.212 120.200 0.014 0.000 2.373 221 E HA 0.586 4.937 4.350 0.000 0.000 0.267 221 E C 0.450 177.056 176.600 0.011 0.000 1.032 221 E CA 0.123 56.533 56.400 0.018 0.000 0.889 221 E CB 0.980 30.691 29.700 0.017 0.000 0.984 221 E HN 0.343 nan 8.360 nan 0.000 0.425 222 L N 4.018 125.247 121.223 0.012 0.000 2.316 222 L HA 0.400 4.740 4.340 0.000 0.000 0.280 222 L C -0.896 175.967 176.870 -0.011 0.000 1.006 222 L CA -0.835 54.005 54.840 -0.000 0.000 0.836 222 L CB 0.671 42.730 42.059 0.000 0.000 1.221 222 L HN 0.415 nan 8.230 nan 0.000 0.418 223 I N 3.197 123.755 120.570 -0.019 0.000 2.312 223 I HA 0.226 4.396 4.170 0.000 0.000 0.290 223 I C 0.058 176.156 176.117 -0.031 0.000 1.008 223 I CA -0.045 61.233 61.300 -0.036 0.000 1.226 223 I CB 1.225 39.203 38.000 -0.036 0.000 1.371 223 I HN 0.425 nan 8.210 nan 0.000 0.468 224 N N 7.047 125.724 118.700 -0.038 0.000 2.446 224 N HA 0.569 5.310 4.740 0.000 0.000 0.265 224 N C -1.229 174.265 175.510 -0.025 0.000 0.975 224 N CA -0.316 52.718 53.050 -0.027 0.000 0.928 224 N CB 0.852 39.322 38.487 -0.029 0.000 1.160 224 N HN 0.441 nan 8.380 nan 0.000 0.495 225 I N 3.127 123.693 120.570 -0.006 0.000 2.378 225 I HA 0.374 4.545 4.170 0.000 0.000 0.291 225 I C -0.582 175.548 176.117 0.022 0.000 0.992 225 I CA -1.082 60.220 61.300 0.004 0.000 1.154 225 I CB 1.709 39.722 38.000 0.021 0.000 1.315 225 I HN 0.132 nan 8.210 nan 0.000 0.448 226 V N 5.976 125.903 119.914 0.022 0.000 2.459 226 V HA 0.498 4.618 4.120 0.000 0.000 0.295 226 V C -0.386 175.736 176.094 0.046 0.000 1.029 226 V CA -0.628 61.692 62.300 0.032 0.000 0.874 226 V CB 1.732 33.574 31.823 0.031 0.000 0.985 226 V HN 0.668 nan 8.190 nan 0.000 0.438 227 N N 1.815 120.543 118.700 0.048 0.000 2.262 227 N HA 0.756 5.496 4.740 0.000 0.000 0.295 227 N C -1.108 174.450 175.510 0.080 0.000 1.161 227 N CA -0.429 52.657 53.050 0.061 0.000 0.767 227 N CB 2.214 40.720 38.487 0.032 0.000 1.499 227 N HN 0.683 nan 8.380 nan 0.000 0.476 228 S N -0.048 115.723 115.700 0.119 0.000 2.533 228 S HA 0.381 4.851 4.470 0.000 0.000 0.271 228 S C -0.238 174.493 174.600 0.219 0.000 1.143 228 S CA -0.548 57.761 58.200 0.182 0.000 0.891 228 S CB 0.901 64.227 63.200 0.211 0.000 1.105 228 S HN 0.398 nan 8.310 nan 0.000 0.468 229 R N 2.186 122.861 120.500 0.292 0.000 2.313 229 R HA 0.155 4.495 4.340 0.000 0.000 0.199 229 R C 0.105 176.624 176.300 0.365 0.000 0.958 229 R CA 0.491 56.776 56.100 0.307 0.000 1.047 229 R CB -0.730 29.735 30.300 0.275 0.000 0.955 229 R HN 0.821 nan 8.270 nan 0.000 0.481 230 H N -3.443 115.677 119.070 0.085 0.000 3.037 230 H HA 0.391 4.947 4.556 0.001 0.000 0.355 230 H C -1.390 173.820 175.328 -0.196 0.000 1.263 230 H CA -1.929 54.037 56.048 -0.137 0.000 1.129 230 H CB 0.950 30.439 29.762 -0.455 0.000 1.861 230 H HN -0.070 nan 8.280 nan 0.000 0.546 231 C N 3.275 122.400 119.300 -0.291 0.000 2.928 231 C HA 0.355 4.815 4.460 0.000 0.000 0.396 231 C C 1.660 176.360 174.990 -0.483 0.000 1.052 231 C CA 0.354 59.079 59.018 -0.488 0.000 1.251 231 C CB -0.160 27.301 27.740 -0.466 0.000 1.684 231 C HN 1.040 nan 8.230 nan 0.000 0.501 232 S N 3.242 118.667 115.700 -0.459 0.000 2.419 232 S HA -0.189 4.281 4.470 0.000 0.000 0.233 232 S C 1.087 175.593 174.600 -0.157 0.000 1.016 232 S CA 1.762 59.809 58.200 -0.255 0.000 0.974 232 S CB -0.431 62.675 63.200 -0.156 0.000 0.786 232 S HN 1.203 nan 8.310 nan 0.000 0.492 233 Y N 0.378 120.623 120.300 -0.092 0.000 2.466 233 Y HA 0.645 5.195 4.550 0.000 0.000 0.272 233 Y C 1.065 176.930 175.900 -0.058 0.000 1.169 233 Y CA -0.668 57.389 58.100 -0.073 0.000 1.285 233 Y CB -0.450 37.969 38.460 -0.068 0.000 1.078 233 Y HN 0.472 nan 8.280 nan 0.000 0.523 234 G N 0.185 108.861 108.800 -0.208 0.000 2.278 234 G HA2 -0.120 3.840 3.960 0.000 0.000 0.265 234 G HA3 -0.120 3.840 3.960 0.000 0.000 0.265 234 G C -2.043 172.836 174.900 -0.036 0.000 1.329 234 G CA -0.752 44.300 45.100 -0.080 0.000 1.017 234 G HN 0.138 nan 8.290 nan 0.000 0.472 235 Y N 2.806 123.070 120.300 -0.061 0.000 2.802 235 Y HA 0.534 5.084 4.550 -0.000 0.000 0.330 235 Y C 0.336 176.277 175.900 0.068 0.000 1.193 235 Y CA -1.528 56.576 58.100 0.006 0.000 1.427 235 Y CB -0.030 38.473 38.460 0.072 0.000 1.357 235 Y HN 0.442 nan 8.280 nan 0.000 0.501 236 D N 4.044 124.458 120.400 0.024 0.000 2.434 236 D HA 0.054 4.694 4.640 0.000 0.000 0.252 236 D C -0.672 175.566 176.300 -0.104 0.000 1.185 236 D CA 0.731 54.753 54.000 0.036 0.000 0.886 236 D CB 0.609 41.477 40.800 0.113 0.000 1.148 236 D HN 0.509 nan 8.370 nan 0.000 0.483 237 Q N 3.985 123.749 119.800 -0.060 0.000 3.429 237 Q HA 0.256 4.597 4.340 0.000 0.000 0.237 237 Q C -0.372 175.754 176.000 0.211 0.000 0.932 237 Q CA -0.363 55.444 55.803 0.008 0.000 0.731 237 Q CB 1.087 29.799 28.738 -0.043 0.000 1.383 237 Q HN 0.406 nan 8.270 nan 0.000 0.446 238 R N 0.805 121.396 120.500 0.152 0.000 2.720 238 R HA 0.787 5.128 4.340 0.000 0.000 0.272 238 R C -0.586 175.794 176.300 0.133 0.000 0.991 238 R CA -0.793 55.415 56.100 0.179 0.000 1.010 238 R CB 1.881 32.241 30.300 0.100 0.000 1.141 238 R HN 0.319 nan 8.270 nan 0.000 0.494 239 L N 0.485 121.808 121.223 0.167 0.000 2.526 239 L HA 0.385 4.725 4.340 0.000 0.000 0.263 239 L C -1.579 175.315 176.870 0.039 0.000 0.943 239 L CA -0.345 54.515 54.840 0.035 0.000 0.859 239 L CB 2.163 44.190 42.059 -0.054 0.000 1.313 239 L HN 0.699 nan 8.230 nan 0.000 0.406 240 E N 3.919 124.097 120.200 -0.035 0.000 2.218 240 E HA 0.712 5.062 4.350 0.000 0.000 0.263 240 E C -1.459 175.108 176.600 -0.055 0.000 0.879 240 E CA -0.708 55.686 56.400 -0.011 0.000 0.762 240 E CB 1.989 31.692 29.700 0.005 0.000 1.166 240 E HN 0.703 nan 8.360 nan 0.000 0.415 241 A N 4.937 127.741 122.820 -0.026 0.000 2.273 241 A HA 0.514 4.834 4.320 0.000 0.000 0.315 241 A C -1.467 176.169 177.584 0.087 0.000 1.256 241 A CA -0.545 51.467 52.037 -0.041 0.000 0.851 241 A CB 0.196 19.159 19.000 -0.061 0.000 1.172 241 A HN 0.592 nan 8.150 nan 0.000 0.508 242 F N 2.847 122.765 119.950 -0.053 0.000 2.458 242 F HA 0.711 5.238 4.527 0.000 0.000 0.336 242 F C 0.432 176.221 175.800 -0.018 0.000 1.114 242 F CA -0.046 57.937 58.000 -0.028 0.000 0.987 242 F CB 1.626 40.609 39.000 -0.029 0.000 1.130 242 F HN 0.701 nan 8.300 nan 0.000 0.458 243 G N 1.739 110.093 108.800 -0.742 0.000 3.105 243 G HA2 0.347 4.308 3.960 0.000 0.000 0.277 243 G HA3 0.347 4.308 3.960 0.000 0.000 0.277 243 G C 0.044 174.519 174.900 -0.708 0.000 1.375 243 G CA -0.204 44.573 45.100 -0.537 0.000 0.962 243 G HN 0.740 nan 8.290 nan 0.000 0.541 244 S N -1.017 114.473 115.700 -0.350 0.000 2.423 244 S HA -0.021 4.449 4.470 0.000 0.000 0.231 244 S C 1.378 175.851 174.600 -0.212 0.000 1.014 244 S CA 1.137 59.190 58.200 -0.245 0.000 0.965 244 S CB -0.062 63.065 63.200 -0.121 0.000 0.785 244 S HN 0.470 nan 8.310 nan 0.000 0.495 245 K N 1.033 121.312 120.400 -0.202 0.000 2.414 245 K HA 0.487 4.807 4.320 0.000 0.000 0.204 245 K C 0.507 177.029 176.600 -0.131 0.000 1.026 245 K CA 0.133 56.341 56.287 -0.131 0.000 1.108 245 K CB 1.111 33.560 32.500 -0.084 0.000 0.855 245 K HN 0.475 nan 8.250 nan 0.000 0.517 249 A N 2.298 125.164 122.820 0.078 0.000 2.454 249 A HA 1.003 5.324 4.320 0.000 0.000 0.302 249 A C -1.001 176.639 177.584 0.094 0.000 1.079 249 A CA -0.190 51.898 52.037 0.085 0.000 0.731 249 A CB 2.049 21.087 19.000 0.063 0.000 1.299 249 A HN 0.795 nan 8.150 nan 0.000 0.413 250 A N 1.451 124.350 122.820 0.132 0.000 2.303 250 A HA 0.655 4.975 4.320 0.000 0.000 0.320 250 A C -0.670 176.959 177.584 0.075 0.000 1.192 250 A CA -0.601 51.498 52.037 0.104 0.000 0.821 250 A CB 0.429 19.527 19.000 0.163 0.000 1.188 250 A HN 0.758 nan 8.150 nan 0.000 0.492 251 D N 1.159 121.570 120.400 0.017 0.000 2.423 251 D HA 0.175 4.815 4.640 0.000 0.000 0.255 251 D C -0.094 176.198 176.300 -0.014 0.000 1.174 251 D CA -0.223 53.779 54.000 0.003 0.000 1.008 251 D CB 0.672 41.461 40.800 -0.018 0.000 1.101 251 D HN 0.516 nan 8.370 nan 0.000 0.516 252 N N 0.034 118.725 118.700 -0.014 0.000 2.424 252 N HA 0.273 5.013 4.740 0.000 0.000 0.257 252 N C -0.177 175.297 175.510 -0.061 0.000 1.250 252 N CA -0.086 52.951 53.050 -0.021 0.000 0.946 252 N CB 0.929 39.419 38.487 0.006 0.000 1.175 252 N HN 0.266 nan 8.380 nan 0.000 0.477 253 I N 1.333 121.864 120.570 -0.066 0.000 2.377 253 I HA 0.355 4.526 4.170 0.000 0.000 0.293 253 I C 0.441 176.318 176.117 -0.400 0.000 0.987 253 I CA -0.539 60.690 61.300 -0.119 0.000 1.185 253 I CB 1.481 39.516 38.000 0.059 0.000 1.341 253 I HN 0.196 nan 8.210 nan 0.000 0.455 254 R N 6.123 126.363 120.500 -0.434 0.000 2.787 254 R HA 0.394 4.734 4.340 0.000 0.000 0.271 254 R C -1.562 174.336 176.300 -0.670 0.000 0.993 254 R CA -1.436 54.317 56.100 -0.578 0.000 0.993 254 R CB 1.414 31.541 30.300 -0.287 0.000 1.155 254 R HN 0.379 nan 8.270 nan 0.000 0.486 255 P HA -0.119 nan 4.420 nan 0.000 0.218 255 P C 0.214 177.467 177.300 -0.078 0.000 1.149 255 P CA 1.385 64.341 63.100 -0.241 0.000 0.817 255 P CB 0.306 31.972 31.700 -0.056 0.000 0.785 256 T N -4.163 110.328 114.554 -0.105 0.000 2.838 256 T HA 0.421 4.771 4.350 0.000 0.000 0.292 256 T C 0.498 175.160 174.700 -0.064 0.000 1.113 256 T CA -0.160 61.908 62.100 -0.052 0.000 1.008 256 T CB 1.406 70.255 68.868 -0.031 0.000 1.259 256 T HN -0.042 nan 8.240 nan 0.000 0.520 257 T N -1.040 113.492 114.554 -0.037 0.000 3.186 257 T HA 0.368 4.718 4.350 0.000 0.000 0.257 257 T C 0.439 175.125 174.700 -0.024 0.000 1.029 257 T CA -0.386 61.694 62.100 -0.033 0.000 0.916 257 T CB -0.575 68.283 68.868 -0.017 0.000 1.041 257 T HN 0.524 nan 8.240 nan 0.000 0.562 258 V N 2.078 121.975 119.914 -0.028 0.000 2.715 258 V HA 0.415 4.535 4.120 0.000 0.000 0.299 258 V C 0.405 176.476 176.094 -0.038 0.000 1.054 258 V CA -0.339 61.949 62.300 -0.019 0.000 1.077 258 V CB 0.469 32.280 31.823 -0.020 0.000 0.972 258 V HN 0.483 nan 8.190 nan 0.000 0.484 259 R N 2.865 123.351 120.500 -0.024 0.000 2.621 259 R HA 0.503 4.843 4.340 0.000 0.000 0.284 259 R C -0.888 175.316 176.300 -0.160 0.000 0.998 259 R CA -0.877 55.158 56.100 -0.109 0.000 0.895 259 R CB 2.447 32.700 30.300 -0.079 0.000 1.195 259 R HN 0.681 nan 8.270 nan 0.000 0.450 260 K N 1.916 122.143 120.400 -0.288 0.000 2.164 260 K HA 0.386 4.706 4.320 0.000 0.000 0.258 260 K C -1.288 175.039 176.600 -0.456 0.000 0.951 260 K CA -0.698 55.462 56.287 -0.213 0.000 0.844 260 K CB 0.968 33.403 32.500 -0.109 0.000 1.099 260 K HN 0.618 nan 8.250 nan 0.000 0.435 261 H N 2.051 121.111 119.070 -0.017 0.000 2.744 261 H HA 0.338 4.893 4.556 -0.001 0.000 0.339 261 H C -0.866 174.454 175.328 -0.014 0.000 1.004 261 H CA -0.837 55.201 56.048 -0.016 0.000 1.257 261 H CB 1.237 30.990 29.762 -0.016 0.000 1.552 261 H HN 0.796 nan 8.280 nan 0.000 0.522 262 N N 0.539 119.283 118.700 0.073 0.000 3.439 262 N HA 0.414 5.154 4.740 0.000 0.000 0.313 262 N C 0.529 176.055 175.510 0.027 0.000 1.598 262 N CA -0.442 52.633 53.050 0.041 0.000 0.830 262 N CB 0.247 38.745 38.487 0.018 0.000 1.849 262 N HN 0.408 nan 8.380 nan 0.000 0.598 263 A N -0.707 122.122 122.820 0.015 0.000 2.125 263 A HA -0.093 4.227 4.320 0.000 0.000 0.219 263 A C 1.372 178.957 177.584 0.003 0.000 1.156 263 A CA 1.299 53.342 52.037 0.009 0.000 0.671 263 A CB -0.761 18.242 19.000 0.005 0.000 0.794 263 A HN 0.691 nan 8.150 nan 0.000 0.459 264 E N -1.145 119.054 120.200 -0.001 0.000 2.140 264 E HA 0.123 4.473 4.350 0.000 0.000 0.191 264 E C 0.341 176.933 176.600 -0.012 0.000 0.973 264 E CA 0.725 57.120 56.400 -0.008 0.000 0.829 264 E CB 0.196 29.888 29.700 -0.013 0.000 0.781 264 E HN 0.415 nan 8.360 nan 0.000 0.466 265 S N -0.117 115.575 115.700 -0.014 0.000 2.597 265 S HA 0.212 4.682 4.470 0.000 0.000 0.274 265 S C -0.918 173.667 174.600 -0.025 0.000 1.132 265 S CA -0.616 57.571 58.200 -0.022 0.000 0.835 265 S CB 1.414 64.590 63.200 -0.041 0.000 1.092 265 S HN 0.139 nan 8.310 nan 0.000 0.457 266 T N 0.008 114.553 114.554 -0.014 0.000 2.949 266 T HA 0.751 5.101 4.350 0.000 0.000 0.287 266 T C 0.074 174.702 174.700 -0.120 0.000 1.034 266 T CA -0.089 62.017 62.100 0.010 0.000 1.018 266 T CB 1.128 70.104 68.868 0.180 0.000 1.135 266 T HN 0.868 nan 8.240 nan 0.000 0.532 267 E N -0.341 119.665 120.200 -0.324 0.000 2.883 267 E HA -0.194 4.157 4.350 0.000 0.000 0.271 267 E C -0.427 176.018 176.600 -0.258 0.000 1.049 267 E CA 0.683 56.920 56.400 -0.272 0.000 0.817 267 E CB -1.425 28.251 29.700 -0.039 0.000 1.407 267 E HN 0.725 nan 8.360 nan 0.000 0.434 268 Q N 0.020 119.635 119.800 -0.308 0.000 2.244 268 Q HA 0.292 4.632 4.340 0.000 0.000 0.276 268 Q C 0.165 176.063 176.000 -0.171 0.000 1.122 268 Q CA 0.605 56.290 55.803 -0.197 0.000 0.920 268 Q CB 0.864 29.500 28.738 -0.169 0.000 1.186 268 Q HN 0.329 nan 8.270 nan 0.000 0.393 269 A N 3.582 126.323 122.820 -0.132 0.000 2.261 269 A HA 0.371 4.691 4.320 0.000 0.000 0.323 269 A C -0.294 177.230 177.584 -0.099 0.000 1.107 269 A CA -0.893 51.077 52.037 -0.112 0.000 0.883 269 A CB 0.749 19.685 19.000 -0.106 0.000 1.251 269 A HN 0.623 nan 8.150 nan 0.000 0.502 270 D N 0.576 120.918 120.400 -0.098 0.000 2.361 270 D HA 0.343 4.983 4.640 0.000 0.000 0.239 270 D C -2.260 173.986 176.300 -0.090 0.000 1.200 270 D CA -0.453 53.493 54.000 -0.091 0.000 0.915 270 D CB -0.189 40.547 40.800 -0.108 0.000 1.170 270 D HN 0.177 nan 8.370 nan 0.000 0.444 271 P HA 0.123 nan 4.420 nan 0.000 0.272 271 P C -0.028 177.231 177.300 -0.070 0.000 1.230 271 P CA -0.278 62.807 63.100 -0.026 0.000 0.788 271 P CB 0.508 32.202 31.700 -0.010 0.000 0.949 272 I N -2.222 118.335 120.570 -0.022 0.000 3.156 272 I HA 0.341 4.511 4.170 0.000 0.000 0.306 272 I C -0.060 176.024 176.117 -0.054 0.000 1.048 272 I CA -0.731 60.510 61.300 -0.097 0.000 1.207 272 I CB 0.075 38.080 38.000 0.008 0.000 1.456 272 I HN 0.015 nan 8.210 nan 0.000 0.616 273 F N 2.234 122.195 119.950 0.020 0.000 2.623 273 F HA -0.032 4.495 4.527 0.001 0.000 0.386 273 F C 1.305 177.099 175.800 -0.010 0.000 1.068 273 F CA 0.504 58.514 58.000 0.017 0.000 1.265 273 F CB -0.670 38.355 39.000 0.041 0.000 1.026 273 F HN 0.566 nan 8.300 nan 0.000 0.568 274 N N 1.480 120.198 118.700 0.029 0.000 2.299 274 N HA 0.119 4.859 4.740 0.000 0.000 0.187 274 N C -1.012 174.102 175.510 -0.660 0.000 1.099 274 N CA 0.222 53.044 53.050 -0.379 0.000 0.867 274 N CB 0.157 38.226 38.487 -0.696 0.000 0.974 274 N HN 0.263 nan 8.380 nan 0.000 0.477 275 F N 0.082 120.084 119.950 0.087 0.000 2.518 275 F HA 0.231 4.758 4.527 -0.000 0.000 0.323 275 F C 0.702 176.462 175.800 -0.067 0.000 1.129 275 F CA -1.520 56.446 58.000 -0.058 0.000 0.920 275 F CB 0.696 39.603 39.000 -0.154 0.000 1.160 275 F HN -0.092 nan 8.300 nan 0.000 0.440 276 F N 1.292 121.290 119.950 0.080 0.000 2.154 276 F HA -0.212 4.315 4.527 0.000 0.000 0.301 276 F C 1.729 177.729 175.800 0.333 0.000 1.087 276 F CA 1.397 59.553 58.000 0.259 0.000 1.274 276 F CB -0.732 38.381 39.000 0.188 0.000 1.009 276 F HN 0.412 nan 8.300 nan 0.000 0.485 277 L N 1.077 121.863 121.223 -0.729 0.000 2.093 277 L HA -0.084 4.256 4.340 0.000 0.000 0.208 277 L C 2.146 178.903 176.870 -0.188 0.000 1.085 277 L CA 1.577 56.163 54.840 -0.423 0.000 0.755 277 L CB -1.067 40.599 42.059 -0.655 0.000 0.904 277 L HN 0.299 nan 8.230 nan 0.000 0.435 278 E N -0.525 119.520 120.200 -0.259 0.000 2.006 278 E HA -0.276 4.074 4.350 0.000 0.000 0.192 278 E C 2.267 178.525 176.600 -0.569 0.000 0.993 278 E CA 1.180 57.290 56.400 -0.483 0.000 0.808 278 E CB -0.294 29.010 29.700 -0.662 0.000 0.764 278 E HN 0.266 nan 8.360 nan 0.000 0.449 279 R N 0.602 120.859 120.500 -0.406 0.000 2.117 279 R HA -0.181 4.159 4.340 0.000 0.000 0.243 279 R C 1.012 177.106 176.300 -0.344 0.000 1.143 279 R CA 1.582 57.509 56.100 -0.290 0.000 0.968 279 R CB -0.451 29.754 30.300 -0.159 0.000 0.863 279 R HN 0.248 nan 8.270 nan 0.000 0.444 280 Y N -0.065 120.310 120.300 0.125 0.000 2.658 280 Y HA 0.199 4.750 4.550 0.001 0.000 0.276 280 Y C 1.019 177.010 175.900 0.153 0.000 1.167 280 Y CA -0.361 57.817 58.100 0.130 0.000 1.230 280 Y CB -0.189 38.353 38.460 0.137 0.000 1.144 280 Y HN 0.194 nan 8.280 nan 0.000 0.529 281 D N 1.023 121.521 120.400 0.163 0.000 2.103 281 D HA -0.272 4.368 4.640 0.000 0.000 0.190 281 D C 2.347 178.749 176.300 0.169 0.000 0.997 281 D CA 2.018 56.100 54.000 0.136 0.000 0.833 281 D CB 0.172 40.965 40.800 -0.011 0.000 0.961 281 D HN 0.261 nan 8.370 nan 0.000 0.447 282 A N 0.247 123.142 122.820 0.124 0.000 1.940 282 A HA -0.010 4.310 4.320 0.000 0.000 0.219 282 A C 2.346 180.025 177.584 0.158 0.000 1.176 282 A CA 2.341 54.453 52.037 0.124 0.000 0.631 282 A CB -1.113 17.948 19.000 0.102 0.000 0.814 282 A HN 0.374 nan 8.150 nan 0.000 0.446 283 A N -1.076 121.858 122.820 0.191 0.000 1.865 283 A HA -0.125 4.195 4.320 0.000 0.000 0.217 283 A C 2.064 179.696 177.584 0.080 0.000 1.191 283 A CA 1.684 53.822 52.037 0.168 0.000 0.623 283 A CB -0.952 18.148 19.000 0.167 0.000 0.826 283 A HN 0.563 nan 8.150 nan 0.000 0.444 284 Y N 0.401 120.781 120.300 0.133 0.000 2.207 284 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 284 Y C 2.449 178.365 175.900 0.027 0.000 1.156 284 Y CA 1.930 60.066 58.100 0.061 0.000 1.182 284 Y CB -0.249 38.220 38.460 0.016 0.000 0.979 284 Y HN 0.296 nan 8.280 nan 0.000 0.521 285 K N -0.512 120.001 120.400 0.189 0.000 2.025 285 K HA -0.131 4.189 4.320 0.000 0.000 0.207 285 K C 2.409 179.047 176.600 0.064 0.000 1.049 285 K CA 1.138 57.494 56.287 0.114 0.000 0.933 285 K CB -0.391 32.169 32.500 0.099 0.000 0.714 285 K HN 0.264 nan 8.250 nan 0.000 0.438 286 A N 1.494 124.354 122.820 0.067 0.000 1.930 286 A HA -0.216 4.104 4.320 0.000 0.000 0.217 286 A C 2.061 179.550 177.584 -0.159 0.000 1.175 286 A CA 1.507 53.574 52.037 0.050 0.000 0.627 286 A CB -0.409 18.696 19.000 0.174 0.000 0.815 286 A HN 0.384 nan 8.150 nan 0.000 0.443 287 E N -0.577 119.406 120.200 -0.363 0.000 2.058 287 E HA -0.220 4.130 4.350 0.000 0.000 0.194 287 E C 1.905 178.246 176.600 -0.432 0.000 0.997 287 E CA 1.421 57.257 56.400 -0.940 0.000 0.801 287 E CB -0.194 29.140 29.700 -0.609 0.000 0.746 287 E HN 0.458 nan 8.360 nan 0.000 0.450 288 L N 0.696 121.836 121.223 -0.139 0.000 2.046 288 L HA -0.104 4.237 4.340 0.000 0.000 0.208 288 L C 2.253 179.148 176.870 0.042 0.000 1.077 288 L CA 2.066 56.907 54.840 0.003 0.000 0.747 288 L CB -0.534 41.567 42.059 0.070 0.000 0.896 288 L HN 0.170 nan 8.230 nan 0.000 0.432 289 A N -2.077 120.750 122.820 0.010 0.000 2.015 289 A HA -0.159 4.161 4.320 0.000 0.000 0.219 289 A C 2.223 179.834 177.584 0.046 0.000 1.163 289 A CA 2.058 54.118 52.037 0.037 0.000 0.646 289 A CB -0.900 18.128 19.000 0.045 0.000 0.806 289 A HN 0.499 nan 8.150 nan 0.000 0.448 290 T N -1.308 113.248 114.554 0.003 0.000 2.978 290 T HA -0.002 4.348 4.350 0.000 0.000 0.262 290 T C 1.477 176.274 174.700 0.161 0.000 1.063 290 T CA 1.035 63.178 62.100 0.071 0.000 1.140 290 T CB -0.287 68.592 68.868 0.018 0.000 0.886 290 T HN 0.473 nan 8.240 nan 0.000 0.470 291 F N 2.292 122.190 119.950 -0.086 0.000 2.365 291 F HA 0.190 4.717 4.527 0.000 0.000 0.300 291 F C 2.216 178.055 175.800 0.065 0.000 1.090 291 F CA 0.343 58.275 58.000 -0.113 0.000 1.408 291 F CB -0.451 38.377 39.000 -0.286 0.000 1.060 291 F HN 0.129 nan 8.300 nan 0.000 0.534 292 A N -0.401 122.428 122.820 0.013 0.000 1.930 292 A HA -0.137 4.183 4.320 0.000 0.000 0.215 292 A C 2.074 179.651 177.584 -0.013 0.000 1.176 292 A CA 1.324 53.331 52.037 -0.050 0.000 0.632 292 A CB -0.703 18.303 19.000 0.011 0.000 0.819 292 A HN 0.437 nan 8.150 nan 0.000 0.445 293 Q N 0.140 119.970 119.800 0.051 0.000 2.123 293 Q HA 0.009 4.349 4.340 0.000 0.000 0.199 293 Q C 1.818 177.843 176.000 0.043 0.000 0.966 293 Q CA 1.907 57.741 55.803 0.051 0.000 0.845 293 Q CB -0.884 27.900 28.738 0.076 0.000 0.907 293 Q HN 0.463 nan 8.270 nan 0.000 0.439 294 G N -0.159 108.725 108.800 0.140 0.000 2.534 294 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 294 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 294 G C 1.303 176.106 174.900 -0.162 0.000 1.128 294 G CA 0.642 45.736 45.100 -0.009 0.000 0.784 294 G HN 0.406 nan 8.290 nan 0.000 0.542 295 I N -0.593 119.968 120.570 -0.016 0.000 2.494 295 I HA 0.045 4.215 4.170 0.000 0.000 0.250 295 I C 2.780 178.851 176.117 -0.077 0.000 1.112 295 I CA 0.222 61.477 61.300 -0.076 0.000 1.438 295 I CB -0.048 37.852 38.000 -0.166 0.000 1.111 295 I HN 0.013 nan 8.210 nan 0.000 0.431 296 R N 0.738 121.203 120.500 -0.058 0.000 2.237 296 R HA -0.112 4.228 4.340 0.000 0.000 0.219 296 R C 1.000 177.271 176.300 -0.049 0.000 1.080 296 R CA 0.916 56.990 56.100 -0.043 0.000 0.995 296 R CB -0.064 30.222 30.300 -0.024 0.000 0.875 296 R HN 0.431 nan 8.270 nan 0.000 0.462 297 D N -1.792 118.564 120.400 -0.072 0.000 2.733 297 D HA 0.151 4.791 4.640 0.000 0.000 0.262 297 D C 1.161 177.392 176.300 -0.114 0.000 1.497 297 D CA 1.249 55.199 54.000 -0.082 0.000 1.101 297 D CB 0.008 40.756 40.800 -0.086 0.000 1.014 297 D HN 0.200 nan 8.370 nan 0.000 0.319 298 G N 0.323 109.009 108.800 -0.189 0.000 2.164 298 G HA2 -0.167 3.793 3.960 0.000 0.000 0.154 298 G HA3 -0.167 3.793 3.960 0.000 0.000 0.154 298 G C 0.748 175.527 174.900 -0.202 0.000 1.014 298 G CA 0.023 44.997 45.100 -0.210 0.000 0.683 298 G HN 0.104 nan 8.290 nan 0.000 0.500 299 Q N 0.448 120.129 119.800 -0.197 0.000 2.378 299 Q HA 0.386 4.726 4.340 0.000 0.000 0.205 299 Q C 1.418 177.316 176.000 -0.170 0.000 0.954 299 Q CA 1.390 57.109 55.803 -0.140 0.000 0.901 299 Q CB 0.296 28.977 28.738 -0.094 0.000 0.981 299 Q HN 1.892 nan 8.270 nan 0.000 0.483 300 G N 0.115 108.717 108.800 -0.329 0.000 2.392 300 G HA2 0.078 4.038 3.960 0.000 0.000 0.677 300 G HA3 0.078 4.038 3.960 0.000 0.000 0.677 300 G C -1.508 173.147 174.900 -0.408 0.000 1.334 300 G CA -1.070 43.829 45.100 -0.334 0.000 0.961 300 G HN 0.014 nan 8.290 nan 0.000 0.616 301 F N 0.140 120.152 119.950 0.104 0.000 2.507 301 F HA 0.862 5.389 4.527 0.000 0.000 0.327 301 F C 0.756 176.644 175.800 0.147 0.000 1.068 301 F CA -0.591 57.493 58.000 0.141 0.000 0.965 301 F CB 2.555 41.667 39.000 0.188 0.000 1.192 301 F HN 0.602 nan 8.300 nan 0.000 0.476 302 S N 2.193 118.128 115.700 0.392 0.000 2.677 302 S HA 0.641 5.111 4.470 0.000 0.000 0.283 302 S C -2.948 171.840 174.600 0.314 0.000 1.159 302 S CA -1.389 56.974 58.200 0.271 0.000 1.001 302 S CB 1.026 64.337 63.200 0.185 0.000 1.032 302 S HN 0.261 nan 8.310 nan 0.000 0.487 303 P HA 0.293 nan 4.420 nan 0.000 0.271 303 P C -0.836 176.620 177.300 0.260 0.000 1.218 303 P CA -0.329 62.905 63.100 0.223 0.000 0.780 303 P CB 0.392 32.275 31.700 0.305 0.000 0.901 304 N N 0.746 119.587 118.700 0.234 0.000 2.518 304 N HA 0.218 4.959 4.740 0.000 0.000 0.284 304 N C 0.453 176.108 175.510 0.241 0.000 1.230 304 N CA -0.872 52.332 53.050 0.256 0.000 0.941 304 N CB -0.115 38.517 38.487 0.242 0.000 1.219 304 N HN 0.196 nan 8.380 nan 0.000 0.560 305 F N -0.057 119.967 119.950 0.123 0.000 2.147 305 F HA -0.240 4.287 4.527 0.000 0.000 0.301 305 F C 2.201 178.063 175.800 0.103 0.000 1.084 305 F CA 2.085 60.142 58.000 0.094 0.000 1.268 305 F CB 0.008 39.049 39.000 0.069 0.000 1.009 305 F HN 0.753 nan 8.300 nan 0.000 0.486 306 E N 0.583 120.920 120.200 0.229 0.000 2.077 306 E HA -0.207 4.143 4.350 0.000 0.000 0.193 306 E C 1.884 178.513 176.600 0.050 0.000 0.989 306 E CA 1.953 58.434 56.400 0.136 0.000 0.800 306 E CB -0.592 29.199 29.700 0.152 0.000 0.746 306 E HN 0.427 nan 8.360 nan 0.000 0.452 307 D N -0.468 119.982 120.400 0.084 0.000 2.158 307 D HA -0.149 4.491 4.640 0.000 0.000 0.197 307 D C 1.795 178.142 176.300 0.079 0.000 0.995 307 D CA 1.531 55.571 54.000 0.066 0.000 0.846 307 D CB -0.460 40.401 40.800 0.103 0.000 0.941 307 D HN 0.418 nan 8.370 nan 0.000 0.456 308 G N 0.652 109.528 108.800 0.126 0.000 2.421 308 G HA2 -0.138 3.823 3.960 0.000 0.000 0.217 308 G HA3 -0.138 3.823 3.960 0.000 0.000 0.217 308 G C 1.912 176.779 174.900 -0.054 0.000 1.143 308 G CA 0.390 45.566 45.100 0.128 0.000 0.784 308 G HN 0.204 nan 8.290 nan 0.000 0.541 309 V N 1.357 121.177 119.914 -0.157 0.000 2.295 309 V HA -0.159 3.961 4.120 0.000 0.000 0.246 309 V C 2.769 178.841 176.094 -0.036 0.000 1.049 309 V CA 1.603 63.835 62.300 -0.113 0.000 1.024 309 V CB -0.397 31.391 31.823 -0.058 0.000 0.648 309 V HN 0.396 nan 8.190 nan 0.000 0.447 310 I N 0.427 120.986 120.570 -0.019 0.000 2.315 310 I HA -0.178 3.992 4.170 0.000 0.000 0.248 310 I C 2.691 178.793 176.117 -0.024 0.000 1.117 310 I CA 1.247 62.538 61.300 -0.015 0.000 1.404 310 I CB -0.682 37.312 38.000 -0.011 0.000 1.071 310 I HN 0.275 nan 8.210 nan 0.000 0.419 311 A N 1.165 123.967 122.820 -0.029 0.000 1.883 311 A HA -0.243 4.077 4.320 0.000 0.000 0.217 311 A C 2.284 179.866 177.584 -0.003 0.000 1.186 311 A CA 1.748 53.763 52.037 -0.037 0.000 0.624 311 A CB -0.880 18.101 19.000 -0.032 0.000 0.822 311 A HN 0.383 nan 8.150 nan 0.000 0.444 312 L N 0.131 121.360 121.223 0.009 0.000 2.083 312 L HA -0.138 4.202 4.340 0.000 0.000 0.209 312 L C 2.137 179.003 176.870 -0.007 0.000 1.083 312 L CA 2.375 57.217 54.840 0.004 0.000 0.752 312 L CB -0.704 41.351 42.059 -0.006 0.000 0.899 312 L HN 0.537 nan 8.230 nan 0.000 0.433 313 E N -0.692 119.500 120.200 -0.013 0.000 2.153 313 E HA -0.214 4.136 4.350 0.000 0.000 0.194 313 E C 2.253 178.836 176.600 -0.028 0.000 0.988 313 E CA 1.321 57.710 56.400 -0.017 0.000 0.811 313 E CB -0.208 29.484 29.700 -0.013 0.000 0.746 313 E HN 0.520 nan 8.360 nan 0.000 0.466 314 L N 0.369 121.576 121.223 -0.027 0.000 2.072 314 L HA -0.127 4.213 4.340 0.000 0.000 0.205 314 L C 2.575 179.417 176.870 -0.047 0.000 1.079 314 L CA 0.825 55.643 54.840 -0.037 0.000 0.752 314 L CB -0.426 41.615 42.059 -0.030 0.000 0.906 314 L HN 0.146 nan 8.230 nan 0.000 0.436 315 A N 0.492 123.302 122.820 -0.017 0.000 1.877 315 A HA -0.216 4.104 4.320 0.000 0.000 0.216 315 A C 2.051 179.600 177.584 -0.058 0.000 1.186 315 A CA 1.908 53.952 52.037 0.011 0.000 0.620 315 A CB -0.594 18.445 19.000 0.065 0.000 0.822 315 A HN 0.438 nan 8.150 nan 0.000 0.443 316 N N 0.552 119.226 118.700 -0.044 0.000 2.120 316 N HA -0.127 4.614 4.740 0.000 0.000 0.188 316 N C 1.894 177.335 175.510 -0.114 0.000 1.024 316 N CA 1.584 54.599 53.050 -0.059 0.000 0.852 316 N CB -0.633 37.836 38.487 -0.031 0.000 1.003 316 N HN 0.481 nan 8.380 nan 0.000 0.424 317 A N 0.758 123.513 122.820 -0.109 0.000 1.933 317 A HA -0.141 4.179 4.320 0.000 0.000 0.218 317 A C 2.688 180.146 177.584 -0.211 0.000 1.175 317 A CA 1.208 53.172 52.037 -0.122 0.000 0.628 317 A CB -0.997 17.951 19.000 -0.087 0.000 0.814 317 A HN 0.420 nan 8.150 nan 0.000 0.444 318 C N -1.419 117.694 119.300 -0.312 0.000 2.432 318 C HA -0.071 4.389 4.460 0.000 0.000 0.277 318 C C 2.532 176.995 174.990 -0.877 0.000 1.249 318 C CA 1.156 59.829 59.018 -0.574 0.000 1.725 318 C CB -1.371 25.951 27.740 -0.697 0.000 2.028 318 C HN 0.692 nan 8.230 nan 0.000 0.477 319 L N 1.659 122.384 121.223 -0.829 0.000 2.042 319 L HA -0.131 4.209 4.340 0.000 0.000 0.210 319 L C 2.440 179.198 176.870 -0.186 0.000 1.076 319 L CA 2.367 56.918 54.840 -0.482 0.000 0.749 319 L CB -0.887 41.116 42.059 -0.092 0.000 0.893 319 L HN 0.344 nan 8.230 nan 0.000 0.432 320 E N -1.050 119.054 120.200 -0.160 0.000 2.106 320 E HA -0.203 4.147 4.350 0.000 0.000 0.192 320 E C 2.353 178.904 176.600 -0.082 0.000 0.984 320 E CA 1.478 57.828 56.400 -0.083 0.000 0.806 320 E CB -0.402 29.255 29.700 -0.071 0.000 0.750 320 E HN 0.522 nan 8.360 nan 0.000 0.458 321 S N -0.804 114.816 115.700 -0.134 0.000 2.368 321 S HA -0.083 4.387 4.470 0.000 0.000 0.224 321 S C 2.040 176.590 174.600 -0.083 0.000 1.029 321 S CA 1.301 59.437 58.200 -0.107 0.000 0.988 321 S CB -0.511 62.610 63.200 -0.132 0.000 0.838 321 S HN 0.440 nan 8.310 nan 0.000 0.462 322 A N 0.804 123.556 122.820 -0.113 0.000 1.933 322 A HA -0.093 4.227 4.320 0.000 0.000 0.218 322 A C 2.098 179.718 177.584 0.060 0.000 1.175 322 A CA 1.535 53.551 52.037 -0.036 0.000 0.628 322 A CB -0.633 18.374 19.000 0.012 0.000 0.814 322 A HN 0.729 nan 8.150 nan 0.000 0.444 323 Q N -0.861 118.989 119.800 0.083 0.000 2.389 323 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 323 Q C 1.756 177.785 176.000 0.048 0.000 0.944 323 Q CA 1.437 57.301 55.803 0.101 0.000 0.908 323 Q CB -0.041 28.751 28.738 0.091 0.000 1.002 323 Q HN 0.857 nan 8.270 nan 0.000 0.493 324 T N -4.691 109.873 114.554 0.016 0.000 3.001 324 T HA 0.282 4.632 4.350 0.000 0.000 0.251 324 T C 1.305 176.005 174.700 0.001 0.000 1.040 324 T CA 0.328 62.431 62.100 0.005 0.000 0.985 324 T CB 0.676 69.540 68.868 -0.007 0.000 1.011 324 T HN 0.297 nan 8.240 nan 0.000 0.509 325 G N 2.799 111.596 108.800 -0.004 0.000 2.221 325 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 325 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 325 G C -0.058 174.834 174.900 -0.013 0.000 1.041 325 G CA 0.293 45.389 45.100 -0.007 0.000 0.807 325 G HN 1.046 nan 8.290 nan 0.000 0.502 326 R N -2.115 118.373 120.500 -0.020 0.000 2.734 326 R HA 0.700 5.040 4.340 0.000 0.000 0.271 326 R C -0.673 175.609 176.300 -0.030 0.000 1.021 326 R CA -0.724 55.363 56.100 -0.021 0.000 0.893 326 R CB 0.507 30.797 30.300 -0.017 0.000 1.244 326 R HN 0.035 nan 8.270 nan 0.000 0.464 327 T N 1.460 115.998 114.554 -0.028 0.000 2.832 327 T HA 0.249 4.599 4.350 0.000 0.000 0.296 327 T C -0.077 174.603 174.700 -0.034 0.000 0.968 327 T CA -0.386 61.695 62.100 -0.032 0.000 1.107 327 T CB 1.095 69.948 68.868 -0.025 0.000 0.916 327 T HN 0.285 nan 8.240 nan 0.000 0.517 328 V N 4.170 124.058 119.914 -0.043 0.000 2.407 328 V HA 0.255 4.375 4.120 0.000 0.000 0.278 328 V C 0.681 176.754 176.094 -0.034 0.000 1.037 328 V CA -0.659 61.616 62.300 -0.042 0.000 0.900 328 V CB 1.459 33.248 31.823 -0.058 0.000 0.983 328 V HN 0.943 nan 8.190 nan 0.000 0.459 329 T N 6.378 120.916 114.554 -0.026 0.000 2.729 329 T HA 0.256 4.606 4.350 0.000 0.000 0.296 329 T C 1.232 175.919 174.700 -0.021 0.000 0.928 329 T CA -0.109 61.979 62.100 -0.021 0.000 1.045 329 T CB 0.901 69.760 68.868 -0.015 0.000 0.902 329 T HN 0.530 nan 8.240 nan 0.000 0.500 330 L N 3.330 124.541 121.223 -0.021 0.000 1.971 330 L HA -0.084 4.256 4.340 0.000 0.000 0.215 330 L C 0.594 177.457 176.870 -0.013 0.000 1.072 330 L CA 1.388 56.216 54.840 -0.019 0.000 0.758 330 L CB 0.135 42.184 42.059 -0.017 0.000 0.889 330 L HN 0.562 nan 8.230 nan 0.000 0.433 331 N N -0.455 118.239 118.700 -0.009 0.000 2.491 331 N HA 0.286 5.026 4.740 0.000 0.000 0.274 331 N C -1.949 173.558 175.510 -0.004 0.000 1.023 331 N CA -0.894 52.153 53.050 -0.005 0.000 0.902 331 N CB 1.421 39.907 38.487 -0.001 0.000 1.267 331 N HN 0.151 nan 8.380 nan 0.000 0.503 332 P HA 0.370 nan 4.420 nan 0.000 0.323 332 P C -0.604 176.695 177.300 -0.002 0.000 1.435 332 P CA 0.010 63.107 63.100 -0.004 0.000 0.853 332 P CB 0.554 32.251 31.700 -0.004 0.000 2.066 333 A N 0.000 122.819 122.820 -0.001 0.000 2.254 333 A HA 0.000 4.320 4.320 0.000 0.000 0.244 333 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 333 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486