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 1we1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVNLASQLRE GTKKSHSMAE NVGFVKCFLK GVVEKNSYRK LVGNLYFVYS DATA SEQUENCE AMEEEMAKFK DHPILSHIYF PELNRKQSLE QDLQFYYGSN WRQEVKISAA DATA SEQUENCE GQAYVDRVRQ VAATAPELLV AHSYTRYLGD LSGGQILKKI AQNAMNLHDG DATA SEQUENCE GTAFYEFADI DDEKAFKNTY RQAMNDLPID QATAERIVDE ANDAFAMNMK DATA SEQUENCE MFNELEGNLI KAIGIMVFNS LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 V N 2.076 121.973 119.914 -0.029 0.000 3.159 3 V HA 0.654 4.773 4.120 -0.001 0.000 0.308 3 V C -0.818 175.261 176.094 -0.026 0.000 1.190 3 V CA -0.627 61.658 62.300 -0.025 0.000 1.037 3 V CB 1.430 33.236 31.823 -0.029 0.000 1.060 3 V HN 0.562 nan 8.190 nan 0.000 0.437 4 N N 1.856 120.543 118.700 -0.022 0.000 2.971 4 N HA 0.134 4.873 4.740 -0.001 0.000 0.294 4 N C 0.712 176.203 175.510 -0.031 0.000 1.210 4 N CA -0.478 52.559 53.050 -0.020 0.000 1.157 4 N CB 0.774 39.252 38.487 -0.014 0.000 1.450 4 N HN 0.699 nan 8.380 nan 0.000 0.527 5 L N 2.252 123.451 121.223 -0.040 0.000 2.017 5 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 5 L C 2.470 179.294 176.870 -0.077 0.000 1.073 5 L CA 1.723 56.524 54.840 -0.064 0.000 0.745 5 L CB -0.909 41.110 42.059 -0.067 0.000 0.894 5 L HN 0.575 nan 8.230 nan 0.000 0.432 6 A N -1.644 121.155 122.820 -0.036 0.000 1.903 6 A HA -0.319 4.000 4.320 -0.001 0.000 0.219 6 A C 2.572 180.153 177.584 -0.005 0.000 1.191 6 A CA 2.482 54.520 52.037 0.002 0.000 0.638 6 A CB -1.255 17.779 19.000 0.057 0.000 0.823 6 A HN 0.538 nan 8.150 nan 0.000 0.451 7 S N -1.323 114.373 115.700 -0.007 0.000 2.395 7 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 7 S C 2.119 176.704 174.600 -0.024 0.000 1.027 7 S CA 1.252 59.451 58.200 -0.002 0.000 0.965 7 S CB -0.321 62.879 63.200 -0.000 0.000 0.812 7 S HN 0.677 nan 8.310 nan 0.000 0.482 8 Q N 0.189 119.960 119.800 -0.047 0.000 2.167 8 Q HA 0.017 4.356 4.340 -0.001 0.000 0.202 8 Q C 2.071 178.018 176.000 -0.087 0.000 0.970 8 Q CA 1.066 56.835 55.803 -0.057 0.000 0.855 8 Q CB -0.149 28.553 28.738 -0.059 0.000 0.911 8 Q HN 0.499 nan 8.270 nan 0.000 0.438 9 L N -0.095 121.032 121.223 -0.160 0.000 2.095 9 L HA -0.125 4.215 4.340 -0.001 0.000 0.204 9 L C 2.641 179.457 176.870 -0.089 0.000 1.080 9 L CA 0.853 55.517 54.840 -0.292 0.000 0.759 9 L CB -0.278 41.285 42.059 -0.828 0.000 0.914 9 L HN 0.156 nan 8.230 nan 0.000 0.439 10 R N 0.102 120.612 120.500 0.017 0.000 2.070 10 R HA -0.178 4.161 4.340 -0.001 0.000 0.233 10 R C 2.179 178.515 176.300 0.060 0.000 1.137 10 R CA 1.557 57.740 56.100 0.138 0.000 0.945 10 R CB -0.009 30.359 30.300 0.113 0.000 0.845 10 R HN 0.235 nan 8.270 nan 0.000 0.430 11 E N -0.432 119.777 120.200 0.016 0.000 2.106 11 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 11 E C 1.889 178.479 176.600 -0.016 0.000 0.984 11 E CA 1.377 57.776 56.400 -0.002 0.000 0.806 11 E CB -0.452 29.243 29.700 -0.009 0.000 0.750 11 E HN 0.609 nan 8.360 nan 0.000 0.458 12 G N 0.875 109.660 108.800 -0.025 0.000 2.509 12 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 12 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 12 G C 1.457 176.329 174.900 -0.048 0.000 1.124 12 G CA 1.427 46.506 45.100 -0.035 0.000 0.776 12 G HN 0.389 nan 8.290 nan 0.000 0.547 13 T N -2.619 111.909 114.554 -0.043 0.000 3.129 13 T HA 0.316 4.666 4.350 -0.001 0.000 0.267 13 T C 1.678 176.253 174.700 -0.209 0.000 1.018 13 T CA 0.083 62.088 62.100 -0.159 0.000 0.903 13 T CB 0.618 69.444 68.868 -0.069 0.000 1.067 13 T HN 0.074 nan 8.240 nan 0.000 0.549 14 K N 2.402 122.751 120.400 -0.084 0.000 1.991 14 K HA -0.067 4.252 4.320 -0.001 0.000 0.212 14 K C 2.227 178.793 176.600 -0.056 0.000 1.049 14 K CA 1.644 57.902 56.287 -0.048 0.000 0.932 14 K CB -0.300 32.186 32.500 -0.024 0.000 0.717 14 K HN 0.242 nan 8.250 nan 0.000 0.441 15 K N 0.238 120.597 120.400 -0.068 0.000 2.044 15 K HA -0.058 4.261 4.320 -0.001 0.000 0.210 15 K C 2.004 178.552 176.600 -0.087 0.000 1.049 15 K CA 2.151 58.406 56.287 -0.054 0.000 0.927 15 K CB -0.713 31.759 32.500 -0.047 0.000 0.713 15 K HN 0.148 nan 8.250 nan 0.000 0.443 16 S N -0.117 115.459 115.700 -0.207 0.000 2.368 16 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 16 S C 1.797 176.221 174.600 -0.294 0.000 1.030 16 S CA 1.187 59.203 58.200 -0.307 0.000 0.999 16 S CB -0.579 62.267 63.200 -0.589 0.000 0.844 16 S HN 0.459 nan 8.310 nan 0.000 0.459 17 H N 0.711 119.506 119.070 -0.458 0.000 2.421 17 H HA 0.039 4.595 4.556 -0.001 0.000 0.298 17 H C 2.374 177.739 175.328 0.062 0.000 1.087 17 H CA 1.507 57.523 56.048 -0.054 0.000 1.330 17 H CB -0.199 29.577 29.762 0.024 0.000 1.388 17 H HN 0.350 nan 8.280 nan 0.000 0.526 18 S N -0.373 115.408 115.700 0.134 0.000 2.387 18 S HA -0.047 4.422 4.470 -0.001 0.000 0.226 18 S C 2.327 176.971 174.600 0.073 0.000 1.026 18 S CA 0.771 59.041 58.200 0.116 0.000 0.972 18 S CB -0.032 63.214 63.200 0.075 0.000 0.814 18 S HN 0.371 nan 8.310 nan 0.000 0.477 19 M N 0.842 120.472 119.600 0.050 0.000 2.117 19 M HA -0.058 4.421 4.480 -0.001 0.000 0.262 19 M C 2.424 178.780 176.300 0.093 0.000 1.065 19 M CA 1.448 56.784 55.300 0.060 0.000 1.114 19 M CB -0.519 32.109 32.600 0.048 0.000 1.361 19 M HN 0.436 nan 8.290 nan 0.000 0.408 20 A N 0.394 123.284 122.820 0.117 0.000 1.940 20 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 20 A C 1.872 179.503 177.584 0.079 0.000 1.176 20 A CA 1.806 53.942 52.037 0.164 0.000 0.631 20 A CB -0.691 18.439 19.000 0.216 0.000 0.814 20 A HN 0.575 nan 8.150 nan 0.000 0.446 21 E N -0.323 119.904 120.200 0.044 0.000 2.358 21 E HA -0.051 4.298 4.350 -0.001 0.000 0.195 21 E C 0.368 176.997 176.600 0.048 0.000 1.010 21 E CA 0.439 56.864 56.400 0.041 0.000 0.856 21 E CB -0.028 29.721 29.700 0.081 0.000 0.795 21 E HN 0.502 nan 8.360 nan 0.000 0.504 22 N N 0.614 119.351 118.700 0.060 0.000 2.279 22 N HA 0.057 4.796 4.740 -0.001 0.000 0.226 22 N C -0.671 174.881 175.510 0.070 0.000 1.126 22 N CA 0.095 53.180 53.050 0.057 0.000 0.846 22 N CB 1.065 39.584 38.487 0.053 0.000 1.050 22 N HN -0.095 nan 8.380 nan 0.000 0.502 23 V N 0.587 120.553 119.914 0.087 0.000 2.461 23 V HA 0.192 4.311 4.120 -0.001 0.000 0.275 23 V C 1.862 178.027 176.094 0.118 0.000 1.047 23 V CA -0.219 62.155 62.300 0.125 0.000 0.955 23 V CB 1.022 32.965 31.823 0.199 0.000 0.988 23 V HN 0.312 nan 8.190 nan 0.000 0.471 24 G N 4.302 113.173 108.800 0.119 0.000 2.679 24 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.222 24 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.222 24 G C 1.332 176.308 174.900 0.127 0.000 1.164 24 G CA 1.669 46.835 45.100 0.109 0.000 0.769 24 G HN 0.753 nan 8.290 nan 0.000 0.610 25 F N 1.033 121.007 119.950 0.040 0.000 2.171 25 F HA -0.073 4.453 4.527 -0.001 0.000 0.300 25 F C 2.634 178.426 175.800 -0.013 0.000 1.090 25 F CA 1.701 59.721 58.000 0.033 0.000 1.293 25 F CB -0.055 38.982 39.000 0.062 0.000 1.013 25 F HN 0.029 nan 8.300 nan 0.000 0.486 26 V N 0.453 120.368 119.914 0.001 0.000 2.488 26 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 26 V C 2.314 178.390 176.094 -0.030 0.000 1.046 26 V CA 1.719 63.944 62.300 -0.125 0.000 1.053 26 V CB -0.629 31.075 31.823 -0.199 0.000 0.679 26 V HN 0.239 nan 8.190 nan 0.000 0.458 27 K N -0.357 120.035 120.400 -0.014 0.000 2.026 27 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 27 K C 2.263 178.839 176.600 -0.041 0.000 1.048 27 K CA 1.893 58.175 56.287 -0.008 0.000 0.929 27 K CB -0.500 32.003 32.500 0.005 0.000 0.713 27 K HN 0.463 nan 8.250 nan 0.000 0.439 28 C N 0.351 119.606 119.300 -0.075 0.000 2.429 28 C HA -0.129 4.330 4.460 -0.001 0.000 0.277 28 C C 2.401 177.298 174.990 -0.155 0.000 1.262 28 C CA 0.238 59.189 59.018 -0.112 0.000 1.733 28 C CB -0.943 26.721 27.740 -0.127 0.000 2.010 28 C HN 0.431 nan 8.230 nan 0.000 0.483 29 F N 1.383 121.128 119.950 -0.342 0.000 2.046 29 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 29 F C 2.044 177.728 175.800 -0.194 0.000 1.123 29 F CA 1.542 59.348 58.000 -0.324 0.000 1.199 29 F CB -0.625 38.137 39.000 -0.397 0.000 0.972 29 F HN 0.017 nan 8.300 nan 0.000 0.474 30 L N 0.806 121.998 121.223 -0.052 0.000 2.189 30 L HA -0.211 4.129 4.340 -0.001 0.000 0.214 30 L C 1.938 178.703 176.870 -0.174 0.000 1.097 30 L CA 1.708 56.490 54.840 -0.096 0.000 0.764 30 L CB -0.974 41.100 42.059 0.025 0.000 0.900 30 L HN 0.160 nan 8.230 nan 0.000 0.436 31 K N -0.928 119.375 120.400 -0.160 0.000 2.437 31 K HA 0.250 4.569 4.320 -0.001 0.000 0.198 31 K C 1.035 177.526 176.600 -0.181 0.000 1.024 31 K CA 0.609 56.812 56.287 -0.139 0.000 1.148 31 K CB 0.037 32.482 32.500 -0.091 0.000 0.860 31 K HN 0.382 nan 8.250 nan 0.000 0.515 32 G N 1.021 109.649 108.800 -0.286 0.000 2.143 32 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.249 32 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.249 32 G C 0.035 174.789 174.900 -0.243 0.000 0.981 32 G CA -0.096 44.827 45.100 -0.294 0.000 0.665 32 G HN 0.149 nan 8.290 nan 0.000 0.528 33 V N 0.758 120.537 119.914 -0.224 0.000 2.294 33 V HA 0.678 4.797 4.120 -0.001 0.000 0.272 33 V C -0.010 175.986 176.094 -0.163 0.000 1.027 33 V CA -0.213 61.995 62.300 -0.155 0.000 0.823 33 V CB 1.498 33.257 31.823 -0.108 0.000 1.030 33 V HN 0.786 nan 8.190 nan 0.000 0.457 34 V N 5.229 125.068 119.914 -0.124 0.000 2.653 34 V HA 0.444 4.563 4.120 -0.001 0.000 0.298 34 V C -0.308 175.796 176.094 0.016 0.000 1.097 34 V CA -0.444 61.827 62.300 -0.049 0.000 0.908 34 V CB 1.949 33.784 31.823 0.020 0.000 1.024 34 V HN 0.958 nan 8.190 nan 0.000 0.435 35 E N 5.341 125.589 120.200 0.081 0.000 2.316 35 E HA 0.196 4.545 4.350 -0.001 0.000 0.275 35 E C 0.787 177.473 176.600 0.143 0.000 1.029 35 E CA -0.179 56.281 56.400 0.100 0.000 0.871 35 E CB 1.414 31.183 29.700 0.116 0.000 1.022 35 E HN 0.765 nan 8.360 nan 0.000 0.418 36 K N 4.207 124.672 120.400 0.109 0.000 2.063 36 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 36 K C 1.251 177.911 176.600 0.099 0.000 1.048 36 K CA 2.101 58.467 56.287 0.130 0.000 0.928 36 K CB -0.019 32.563 32.500 0.138 0.000 0.713 36 K HN 0.611 nan 8.250 nan 0.000 0.442 37 N N -0.081 118.665 118.700 0.076 0.000 2.084 37 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 37 N C 1.848 177.398 175.510 0.066 0.000 1.030 37 N CA 1.568 54.644 53.050 0.043 0.000 0.849 37 N CB -0.080 38.441 38.487 0.056 0.000 1.012 37 N HN 0.279 nan 8.380 nan 0.000 0.423 38 S N 0.042 115.822 115.700 0.134 0.000 2.402 38 S HA -0.175 4.295 4.470 -0.001 0.000 0.229 38 S C 1.881 176.575 174.600 0.158 0.000 1.021 38 S CA 0.454 58.748 58.200 0.156 0.000 0.974 38 S CB -0.709 62.651 63.200 0.267 0.000 0.800 38 S HN 0.453 nan 8.310 nan 0.000 0.484 39 Y N 4.049 124.402 120.300 0.089 0.000 2.114 39 Y HA -0.183 4.366 4.550 -0.001 0.000 0.284 39 Y C 2.690 178.495 175.900 -0.160 0.000 1.143 39 Y CA 2.114 60.236 58.100 0.037 0.000 1.135 39 Y CB -0.335 38.130 38.460 0.010 0.000 0.980 39 Y HN 0.309 nan 8.280 nan 0.000 0.499 40 R N 0.251 120.552 120.500 -0.333 0.000 2.241 40 R HA -0.148 4.191 4.340 -0.001 0.000 0.224 40 R C 1.944 178.139 176.300 -0.175 0.000 1.101 40 R CA 1.743 57.560 56.100 -0.471 0.000 0.995 40 R CB -0.384 29.595 30.300 -0.534 0.000 0.870 40 R HN 0.222 nan 8.270 nan 0.000 0.463 41 K N 0.455 120.803 120.400 -0.086 0.000 2.228 41 K HA -0.012 4.307 4.320 -0.001 0.000 0.202 41 K C 1.814 178.372 176.600 -0.071 0.000 1.051 41 K CA 0.486 56.783 56.287 0.016 0.000 0.960 41 K CB 0.018 32.535 32.500 0.028 0.000 0.743 41 K HN 0.150 nan 8.250 nan 0.000 0.458 42 L N 0.004 121.114 121.223 -0.189 0.000 2.072 42 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 42 L C 1.728 178.427 176.870 -0.287 0.000 1.079 42 L CA 1.354 56.056 54.840 -0.231 0.000 0.752 42 L CB -0.323 41.585 42.059 -0.251 0.000 0.906 42 L HN -0.068 nan 8.230 nan 0.000 0.436 43 V N 0.299 119.960 119.914 -0.422 0.000 2.255 43 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 43 V C 2.642 178.617 176.094 -0.198 0.000 1.051 43 V CA 1.952 64.011 62.300 -0.403 0.000 1.018 43 V CB -1.799 29.785 31.823 -0.398 0.000 0.641 43 V HN 0.628 nan 8.190 nan 0.000 0.445 44 G N 0.135 108.897 108.800 -0.064 0.000 2.476 44 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 44 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 44 G C 1.476 176.443 174.900 0.111 0.000 1.164 44 G CA 1.145 46.280 45.100 0.058 0.000 0.768 44 G HN 0.511 nan 8.290 nan 0.000 0.560 45 N N 0.431 119.180 118.700 0.082 0.000 2.120 45 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 45 N C 2.375 177.885 175.510 0.001 0.000 1.024 45 N CA 0.850 53.965 53.050 0.109 0.000 0.852 45 N CB -0.333 38.151 38.487 -0.005 0.000 1.003 45 N HN 0.306 nan 8.380 nan 0.000 0.424 46 L N -0.100 121.056 121.223 -0.111 0.000 2.083 46 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 46 L C 2.370 179.229 176.870 -0.018 0.000 1.083 46 L CA 1.071 55.823 54.840 -0.147 0.000 0.752 46 L CB -0.653 41.278 42.059 -0.214 0.000 0.899 46 L HN 0.175 nan 8.230 nan 0.000 0.433 47 Y N 0.440 120.622 120.300 -0.197 0.000 2.193 47 Y HA -0.297 4.252 4.550 -0.002 0.000 0.285 47 Y C 2.123 177.862 175.900 -0.267 0.000 1.166 47 Y CA 1.391 59.335 58.100 -0.260 0.000 1.181 47 Y CB -0.504 37.693 38.460 -0.438 0.000 0.976 47 Y HN -0.004 nan 8.280 nan 0.000 0.520 48 F N -1.585 118.241 119.950 -0.206 0.000 2.187 48 F HA -0.134 4.392 4.527 -0.001 0.000 0.295 48 F C 2.348 177.971 175.800 -0.295 0.000 1.091 48 F CA 1.132 58.954 58.000 -0.297 0.000 1.308 48 F CB -0.623 38.286 39.000 -0.152 0.000 1.030 48 F HN -0.168 nan 8.300 nan 0.000 0.487 49 V N -0.742 119.062 119.914 -0.183 0.000 2.261 49 V HA -0.330 3.789 4.120 -0.001 0.000 0.246 49 V C 1.995 177.861 176.094 -0.380 0.000 1.047 49 V CA 1.875 63.908 62.300 -0.445 0.000 1.015 49 V CB -0.879 30.404 31.823 -0.900 0.000 0.642 49 V HN 0.253 nan 8.190 nan 0.000 0.446 50 Y N 0.860 121.016 120.300 -0.241 0.000 2.165 50 Y HA -0.224 4.325 4.550 -0.002 0.000 0.286 50 Y C 2.906 178.749 175.900 -0.094 0.000 1.155 50 Y CA 1.772 59.794 58.100 -0.130 0.000 1.164 50 Y CB -0.843 37.581 38.460 -0.061 0.000 0.978 50 Y HN 0.152 nan 8.280 nan 0.000 0.513 51 S N -0.265 115.402 115.700 -0.055 0.000 2.353 51 S HA -0.287 4.183 4.470 -0.001 0.000 0.222 51 S C 2.367 176.953 174.600 -0.023 0.000 1.035 51 S CA 1.240 59.380 58.200 -0.100 0.000 1.025 51 S CB -0.811 62.195 63.200 -0.323 0.000 0.902 51 S HN 0.538 nan 8.310 nan 0.000 0.440 52 A N 1.249 124.040 122.820 -0.049 0.000 1.883 52 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 52 A C 2.155 179.742 177.584 0.005 0.000 1.186 52 A CA 1.904 53.924 52.037 -0.027 0.000 0.624 52 A CB -0.642 18.319 19.000 -0.066 0.000 0.822 52 A HN 0.546 nan 8.150 nan 0.000 0.444 53 M N -0.700 118.896 119.600 -0.007 0.000 2.099 53 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 53 M C 1.820 178.232 176.300 0.187 0.000 1.067 53 M CA 2.064 57.401 55.300 0.063 0.000 1.124 53 M CB -0.176 32.435 32.600 0.019 0.000 1.353 53 M HN 0.490 nan 8.290 nan 0.000 0.410 54 E N -0.207 120.126 120.200 0.222 0.000 2.338 54 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 54 E C 1.733 178.451 176.600 0.197 0.000 1.007 54 E CA 1.047 57.603 56.400 0.259 0.000 0.849 54 E CB -0.003 29.851 29.700 0.256 0.000 0.774 54 E HN 0.623 nan 8.360 nan 0.000 0.506 55 E N 0.668 120.951 120.200 0.139 0.000 2.060 55 E HA -0.148 4.201 4.350 -0.001 0.000 0.189 55 E C 1.589 178.253 176.600 0.108 0.000 0.974 55 E CA 0.573 57.034 56.400 0.101 0.000 0.808 55 E CB 0.286 30.023 29.700 0.062 0.000 0.768 55 E HN 0.107 nan 8.360 nan 0.000 0.453 56 E N 0.407 120.692 120.200 0.142 0.000 2.152 56 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 56 E C 1.932 178.733 176.600 0.336 0.000 0.983 56 E CA 0.702 57.234 56.400 0.219 0.000 0.818 56 E CB -0.199 29.642 29.700 0.235 0.000 0.758 56 E HN 0.269 nan 8.360 nan 0.000 0.467 57 M N 1.095 120.870 119.600 0.292 0.000 2.117 57 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 57 M C 2.109 178.543 176.300 0.224 0.000 1.065 57 M CA 1.483 56.982 55.300 0.331 0.000 1.114 57 M CB -0.596 32.236 32.600 0.386 0.000 1.361 57 M HN 0.079 nan 8.290 nan 0.000 0.408 58 A N -0.301 122.627 122.820 0.181 0.000 1.902 58 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 58 A C 2.135 179.632 177.584 -0.145 0.000 1.181 58 A CA 1.873 53.919 52.037 0.015 0.000 0.623 58 A CB -0.702 18.363 19.000 0.109 0.000 0.818 58 A HN 0.561 nan 8.150 nan 0.000 0.443 59 K N -1.498 118.827 120.400 -0.124 0.000 2.281 59 K HA -0.104 4.216 4.320 -0.001 0.000 0.203 59 K C 0.322 176.631 176.600 -0.487 0.000 1.046 59 K CA 1.182 57.274 56.287 -0.326 0.000 0.938 59 K CB -0.249 31.984 32.500 -0.445 0.000 0.737 59 K HN 0.591 nan 8.250 nan 0.000 0.458 60 F N 1.142 121.038 119.950 -0.090 0.000 2.647 60 F HA 0.131 4.657 4.527 -0.002 0.000 0.300 60 F C 1.513 177.237 175.800 -0.127 0.000 1.106 60 F CA -0.468 57.498 58.000 -0.057 0.000 1.313 60 F CB 0.257 39.219 39.000 -0.062 0.000 1.007 60 F HN -0.062 nan 8.300 nan 0.000 0.536 61 K N -0.627 119.623 120.400 -0.250 0.000 2.211 61 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 61 K C 0.114 176.614 176.600 -0.167 0.000 1.047 61 K CA 1.814 57.788 56.287 -0.522 0.000 0.935 61 K CB -0.141 31.771 32.500 -0.979 0.000 0.728 61 K HN 0.106 nan 8.250 nan 0.000 0.452 62 D N 0.441 120.806 120.400 -0.059 0.000 2.463 62 D HA 0.036 4.675 4.640 -0.001 0.000 0.224 62 D C -0.758 175.589 176.300 0.079 0.000 1.174 62 D CA -0.089 53.910 54.000 -0.001 0.000 0.829 62 D CB -0.068 40.715 40.800 -0.029 0.000 0.993 62 D HN 0.346 nan 8.370 nan 0.000 0.497 63 H N 0.548 119.663 119.070 0.075 0.000 2.646 63 H HA 0.144 4.699 4.556 -0.001 0.000 0.325 63 H C -1.495 173.893 175.328 0.099 0.000 1.075 63 H CA -1.299 54.827 56.048 0.130 0.000 1.421 63 H CB 1.556 31.451 29.762 0.222 0.000 1.461 63 H HN -0.227 nan 8.280 nan 0.000 0.525 64 P HA -0.245 nan 4.420 nan 0.000 0.218 64 P C 0.817 178.170 177.300 0.088 0.000 1.154 64 P CA 1.803 64.851 63.100 -0.087 0.000 0.872 64 P CB 0.239 31.810 31.700 -0.216 0.000 0.790 65 I N -2.942 117.763 120.570 0.225 0.000 2.810 65 I HA -0.068 4.101 4.170 -0.001 0.000 0.262 65 I C 1.647 177.885 176.117 0.201 0.000 1.131 65 I CA 0.534 61.935 61.300 0.168 0.000 1.453 65 I CB -0.290 37.798 38.000 0.147 0.000 1.161 65 I HN -0.188 nan 8.210 nan 0.000 0.444 66 L N 0.749 122.148 121.223 0.294 0.000 2.478 66 L HA -0.055 4.285 4.340 -0.001 0.000 0.223 66 L C 2.616 179.597 176.870 0.185 0.000 1.140 66 L CA 1.213 56.142 54.840 0.149 0.000 0.842 66 L CB -0.820 41.240 42.059 0.002 0.000 0.953 66 L HN 0.252 nan 8.230 nan 0.000 0.452 67 S N -1.815 114.021 115.700 0.227 0.000 2.399 67 S HA -0.209 4.260 4.470 -0.001 0.000 0.231 67 S C 1.884 176.509 174.600 0.043 0.000 1.022 67 S CA 0.941 59.216 58.200 0.125 0.000 0.983 67 S CB -0.776 62.476 63.200 0.087 0.000 0.803 67 S HN 0.547 nan 8.310 nan 0.000 0.480 68 H N 1.492 120.538 119.070 -0.040 0.000 2.521 68 H HA 0.116 4.671 4.556 -0.001 0.000 0.286 68 H C 1.753 176.944 175.328 -0.228 0.000 1.034 68 H CA 1.444 57.432 56.048 -0.100 0.000 1.278 68 H CB -0.068 29.667 29.762 -0.045 0.000 1.386 68 H HN 0.673 nan 8.280 nan 0.000 0.567 69 I N -3.415 117.107 120.570 -0.080 0.000 4.081 69 I HA 0.094 4.263 4.170 -0.001 0.000 0.333 69 I C -0.169 175.819 176.117 -0.215 0.000 1.413 69 I CA -0.576 60.631 61.300 -0.155 0.000 1.110 69 I CB -0.002 38.026 38.000 0.046 0.000 1.082 69 I HN -0.155 nan 8.210 nan 0.000 0.402 70 Y N 2.948 123.000 120.300 -0.413 0.000 2.674 70 Y HA 0.367 4.916 4.550 -0.002 0.000 0.354 70 Y C -1.132 174.517 175.900 -0.419 0.000 1.089 70 Y CA -0.875 57.082 58.100 -0.238 0.000 1.444 70 Y CB -0.109 38.279 38.460 -0.120 0.000 1.187 70 Y HN 0.135 nan 8.280 nan 0.000 0.523 71 F N 8.589 128.431 119.950 -0.179 0.000 2.550 71 F HA 0.321 4.847 4.527 -0.002 0.000 0.348 71 F C -1.567 174.046 175.800 -0.312 0.000 1.219 71 F CA -2.527 55.396 58.000 -0.129 0.000 1.203 71 F CB 0.873 40.057 39.000 0.307 0.000 1.436 71 F HN 0.378 nan 8.300 nan 0.000 0.541 72 P HA -0.232 nan 4.420 nan 0.000 0.219 72 P C 0.626 177.842 177.300 -0.141 0.000 1.144 72 P CA 1.483 64.403 63.100 -0.301 0.000 0.806 72 P CB 0.319 31.825 31.700 -0.323 0.000 0.771 73 E N -0.238 119.894 120.200 -0.113 0.000 2.401 73 E HA -0.081 4.268 4.350 -0.001 0.000 0.199 73 E C 2.039 178.547 176.600 -0.152 0.000 1.023 73 E CA 0.670 56.981 56.400 -0.148 0.000 0.859 73 E CB -0.857 28.697 29.700 -0.243 0.000 0.780 73 E HN 0.345 nan 8.360 nan 0.000 0.523 74 L N 0.472 121.600 121.223 -0.158 0.000 2.270 74 L HA 0.026 4.365 4.340 -0.001 0.000 0.210 74 L C 0.448 177.292 176.870 -0.043 0.000 1.104 74 L CA -0.052 54.730 54.840 -0.096 0.000 0.804 74 L CB -0.429 41.406 42.059 -0.374 0.000 0.937 74 L HN 0.081 nan 8.230 nan 0.000 0.450 75 N N 1.407 120.055 118.700 -0.086 0.000 2.052 75 N HA -0.133 4.606 4.740 -0.001 0.000 0.283 75 N C 0.497 175.993 175.510 -0.023 0.000 1.272 75 N CA 0.225 53.289 53.050 0.024 0.000 0.810 75 N CB 0.436 38.940 38.487 0.027 0.000 1.042 75 N HN 0.262 nan 8.380 nan 0.000 0.483 76 R N 2.349 122.837 120.500 -0.021 0.000 2.446 76 R HA 0.019 4.358 4.340 -0.001 0.000 0.254 76 R C 1.491 177.735 176.300 -0.093 0.000 0.918 76 R CA -0.204 55.779 56.100 -0.195 0.000 1.069 76 R CB 0.148 30.163 30.300 -0.476 0.000 1.194 76 R HN 0.557 nan 8.270 nan 0.000 0.534 77 K N 1.824 122.233 120.400 0.015 0.000 2.034 77 K HA -0.298 4.021 4.320 -0.001 0.000 0.214 77 K C 2.087 178.745 176.600 0.098 0.000 1.051 77 K CA 2.138 58.483 56.287 0.097 0.000 0.931 77 K CB 0.143 32.706 32.500 0.105 0.000 0.715 77 K HN -0.088 nan 8.250 nan 0.000 0.446 78 Q N 0.795 120.620 119.800 0.041 0.000 2.084 78 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 78 Q C 1.918 177.882 176.000 -0.060 0.000 0.978 78 Q CA 2.552 58.359 55.803 0.007 0.000 0.844 78 Q CB -0.416 28.322 28.738 0.000 0.000 0.898 78 Q HN 0.445 nan 8.270 nan 0.000 0.426 79 S N -0.544 115.104 115.700 -0.088 0.000 2.383 79 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 79 S C 1.806 176.339 174.600 -0.112 0.000 1.026 79 S CA 1.007 59.137 58.200 -0.117 0.000 0.981 79 S CB -0.434 62.659 63.200 -0.178 0.000 0.818 79 S HN 0.342 nan 8.310 nan 0.000 0.472 80 L N 2.102 123.270 121.223 -0.092 0.000 2.093 80 L HA 0.084 4.423 4.340 -0.001 0.000 0.208 80 L C 2.648 179.297 176.870 -0.368 0.000 1.085 80 L CA 1.594 56.337 54.840 -0.162 0.000 0.755 80 L CB -1.577 40.442 42.059 -0.066 0.000 0.904 80 L HN 0.477 nan 8.230 nan 0.000 0.435 81 E N -0.904 119.053 120.200 -0.405 0.000 2.110 81 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 81 E C 2.091 178.275 176.600 -0.693 0.000 0.988 81 E CA 0.938 56.858 56.400 -0.799 0.000 0.804 81 E CB -0.020 29.461 29.700 -0.364 0.000 0.745 81 E HN 0.599 nan 8.360 nan 0.000 0.458 82 Q N 0.411 120.007 119.800 -0.341 0.000 2.119 82 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 82 Q C 1.512 177.389 176.000 -0.204 0.000 0.972 82 Q CA 1.064 56.732 55.803 -0.226 0.000 0.847 82 Q CB 0.118 28.778 28.738 -0.131 0.000 0.903 82 Q HN 0.191 nan 8.270 nan 0.000 0.433 83 D N 0.560 120.851 120.400 -0.181 0.000 2.149 83 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 83 D C 1.797 178.120 176.300 0.038 0.000 0.972 83 D CA 0.782 54.772 54.000 -0.018 0.000 0.835 83 D CB -0.008 40.852 40.800 0.101 0.000 0.966 83 D HN 0.168 nan 8.370 nan 0.000 0.476 84 L N 0.378 121.445 121.223 -0.261 0.000 2.191 84 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 84 L C 2.446 179.179 176.870 -0.228 0.000 1.103 84 L CA 0.899 55.597 54.840 -0.237 0.000 0.769 84 L CB -0.259 41.349 42.059 -0.751 0.000 0.908 84 L HN 0.039 nan 8.230 nan 0.000 0.438 85 Q N -0.357 119.148 119.800 -0.492 0.000 2.172 85 Q HA -0.211 4.128 4.340 -0.001 0.000 0.200 85 Q C 2.119 178.125 176.000 0.011 0.000 0.964 85 Q CA 1.346 57.051 55.803 -0.163 0.000 0.855 85 Q CB -0.018 28.649 28.738 -0.118 0.000 0.918 85 Q HN 0.460 nan 8.270 nan 0.000 0.444 86 F N -0.512 119.323 119.950 -0.191 0.000 2.149 86 F HA -0.105 4.421 4.527 -0.001 0.000 0.294 86 F C 1.116 176.737 175.800 -0.298 0.000 1.095 86 F CA 1.248 59.084 58.000 -0.273 0.000 1.276 86 F CB -0.143 38.585 39.000 -0.453 0.000 1.023 86 F HN 0.077 nan 8.300 nan 0.000 0.480 87 Y N -2.268 117.999 120.300 -0.055 0.000 2.457 87 Y HA -0.108 4.441 4.550 -0.002 0.000 0.292 87 Y C 1.281 176.961 175.900 -0.366 0.000 1.125 87 Y CA 0.991 58.938 58.100 -0.255 0.000 1.254 87 Y CB -0.188 38.153 38.460 -0.200 0.000 1.012 87 Y HN 0.085 nan 8.280 nan 0.000 0.555 88 Y N -1.008 119.354 120.300 0.103 0.000 2.430 88 Y HA 0.429 4.978 4.550 -0.001 0.000 0.254 88 Y C 1.272 177.229 175.900 0.094 0.000 1.088 88 Y CA 0.188 58.360 58.100 0.119 0.000 1.267 88 Y CB 0.772 39.356 38.460 0.207 0.000 1.204 88 Y HN 0.009 nan 8.280 nan 0.000 0.515 89 G N 0.046 108.971 108.800 0.207 0.000 2.631 89 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.504 89 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.504 89 G C 0.851 175.899 174.900 0.246 0.000 1.306 89 G CA -0.170 45.020 45.100 0.150 0.000 0.897 89 G HN 0.389 nan 8.290 nan 0.000 0.520 90 S N -1.011 114.787 115.700 0.163 0.000 2.469 90 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 90 S C 1.247 175.895 174.600 0.081 0.000 0.998 90 S CA 1.803 60.096 58.200 0.156 0.000 0.957 90 S CB -0.185 63.062 63.200 0.079 0.000 0.764 90 S HN 0.705 nan 8.310 nan 0.000 0.514 91 N N 1.214 119.951 118.700 0.060 0.000 2.320 91 N HA 0.208 4.947 4.740 -0.001 0.000 0.237 91 N C 1.135 176.594 175.510 -0.085 0.000 1.129 91 N CA 0.030 53.044 53.050 -0.060 0.000 0.854 91 N CB 0.057 38.526 38.487 -0.030 0.000 1.083 91 N HN 0.670 nan 8.380 nan 0.000 0.504 92 W N 0.888 122.172 121.300 -0.027 0.000 2.321 92 W HA -0.167 4.492 4.660 -0.001 0.000 0.306 92 W C 1.480 177.887 176.519 -0.186 0.000 1.217 92 W CA 0.472 57.757 57.345 -0.100 0.000 1.257 92 W CB -0.813 28.641 29.460 -0.011 0.000 1.145 92 W HN 0.085 nan 8.180 nan 0.000 0.509 93 R N 1.223 121.064 120.500 -1.099 0.000 2.133 93 R HA -0.224 4.115 4.340 -0.001 0.000 0.247 93 R C 2.473 178.542 176.300 -0.385 0.000 1.151 93 R CA 2.822 58.315 56.100 -1.011 0.000 0.971 93 R CB -0.491 29.156 30.300 -1.088 0.000 0.866 93 R HN 0.439 nan 8.270 nan 0.000 0.447 94 Q N -1.461 118.165 119.800 -0.290 0.000 2.408 94 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 94 Q C 1.319 177.238 176.000 -0.135 0.000 0.919 94 Q CA 0.619 56.324 55.803 -0.163 0.000 0.932 94 Q CB 0.467 29.128 28.738 -0.128 0.000 1.058 94 Q HN 0.218 nan 8.270 nan 0.000 0.517 95 E N 0.373 120.457 120.200 -0.193 0.000 2.166 95 E HA 0.011 4.360 4.350 -0.001 0.000 0.192 95 E C 0.009 176.376 176.600 -0.388 0.000 0.967 95 E CA 0.061 56.287 56.400 -0.290 0.000 0.840 95 E CB 0.509 29.954 29.700 -0.425 0.000 0.795 95 E HN -0.016 nan 8.360 nan 0.000 0.470 96 V N 3.403 123.123 119.914 -0.324 0.000 2.681 96 V HA -0.095 4.024 4.120 -0.001 0.000 0.306 96 V C 0.374 176.522 176.094 0.091 0.000 1.077 96 V CA 0.699 62.934 62.300 -0.109 0.000 1.224 96 V CB -0.435 31.474 31.823 0.144 0.000 0.879 96 V HN 0.173 nan 8.190 nan 0.000 0.494 97 K N 5.163 125.651 120.400 0.146 0.000 2.395 97 K HA 0.838 5.157 4.320 -0.001 0.000 0.247 97 K C -1.055 175.668 176.600 0.205 0.000 0.973 97 K CA -0.973 55.395 56.287 0.137 0.000 0.828 97 K CB 2.946 35.483 32.500 0.061 0.000 1.272 97 K HN 0.501 nan 8.250 nan 0.000 0.439 98 I N 1.691 122.284 120.570 0.038 0.000 2.509 98 I HA 0.204 4.373 4.170 -0.001 0.000 0.293 98 I C -0.244 175.850 176.117 -0.038 0.000 1.020 98 I CA -0.484 60.808 61.300 -0.013 0.000 1.088 98 I CB 2.169 39.975 38.000 -0.324 0.000 1.267 98 I HN 1.019 nan 8.210 nan 0.000 0.430 99 S N 5.468 121.158 115.700 -0.016 0.000 2.645 99 S HA 0.449 4.919 4.470 -0.001 0.000 0.266 99 S C 1.151 175.722 174.600 -0.048 0.000 1.258 99 S CA 0.052 58.234 58.200 -0.031 0.000 0.990 99 S CB 1.682 64.862 63.200 -0.033 0.000 0.967 99 S HN 0.794 nan 8.310 nan 0.000 0.556 100 A N 1.365 124.158 122.820 -0.045 0.000 1.902 100 A HA 0.158 4.478 4.320 -0.001 0.000 0.217 100 A C 2.407 179.965 177.584 -0.043 0.000 1.181 100 A CA 1.831 53.840 52.037 -0.047 0.000 0.623 100 A CB -1.736 17.240 19.000 -0.039 0.000 0.818 100 A HN 1.360 nan 8.150 nan 0.000 0.443 101 A N -0.450 122.343 122.820 -0.046 0.000 1.902 101 A HA 0.114 4.433 4.320 -0.001 0.000 0.217 101 A C 2.429 180.007 177.584 -0.010 0.000 1.181 101 A CA 1.961 53.969 52.037 -0.047 0.000 0.623 101 A CB -1.423 17.530 19.000 -0.078 0.000 0.818 101 A HN 0.739 nan 8.150 nan 0.000 0.443 102 G N -0.916 107.876 108.800 -0.013 0.000 2.418 102 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 102 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 102 G C 1.623 176.521 174.900 -0.003 0.000 1.158 102 G CA 1.379 46.487 45.100 0.013 0.000 0.771 102 G HN 0.554 nan 8.290 nan 0.000 0.545 103 Q N 0.835 120.606 119.800 -0.049 0.000 2.084 103 Q HA 0.103 4.442 4.340 -0.001 0.000 0.202 103 Q C 2.673 178.655 176.000 -0.029 0.000 0.978 103 Q CA 2.000 57.759 55.803 -0.074 0.000 0.844 103 Q CB -0.700 27.981 28.738 -0.095 0.000 0.898 103 Q HN 0.365 nan 8.270 nan 0.000 0.426 104 A N -0.471 122.343 122.820 -0.010 0.000 1.883 104 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 104 A C 2.037 179.655 177.584 0.055 0.000 1.186 104 A CA 1.603 53.641 52.037 0.001 0.000 0.624 104 A CB -1.200 17.789 19.000 -0.018 0.000 0.822 104 A HN 0.589 nan 8.150 nan 0.000 0.444 105 Y N 0.763 121.009 120.300 -0.091 0.000 2.097 105 Y HA -0.208 4.341 4.550 -0.002 0.000 0.282 105 Y C 2.609 178.436 175.900 -0.121 0.000 1.152 105 Y CA 1.497 59.535 58.100 -0.102 0.000 1.136 105 Y CB -0.824 37.559 38.460 -0.129 0.000 0.975 105 Y HN 0.084 nan 8.280 nan 0.000 0.498 106 V N 0.483 120.416 119.914 0.033 0.000 2.287 106 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 106 V C 2.125 178.192 176.094 -0.045 0.000 1.053 106 V CA 2.257 64.514 62.300 -0.072 0.000 1.027 106 V CB -0.705 31.068 31.823 -0.083 0.000 0.646 106 V HN 0.307 nan 8.190 nan 0.000 0.447 107 D N -0.435 119.951 120.400 -0.024 0.000 2.144 107 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 107 D C 2.303 178.593 176.300 -0.016 0.000 0.984 107 D CA 1.134 55.120 54.000 -0.023 0.000 0.834 107 D CB -0.285 40.502 40.800 -0.021 0.000 0.955 107 D HN 0.226 nan 8.370 nan 0.000 0.465 108 R N 0.813 121.315 120.500 0.003 0.000 2.075 108 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 108 R C 2.046 178.308 176.300 -0.063 0.000 1.126 108 R CA 0.864 56.967 56.100 0.005 0.000 0.963 108 R CB -0.823 29.510 30.300 0.054 0.000 0.858 108 R HN 0.033 nan 8.270 nan 0.000 0.435 109 V N 1.509 121.337 119.914 -0.143 0.000 2.287 109 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 109 V C 2.462 178.488 176.094 -0.114 0.000 1.053 109 V CA 2.084 64.225 62.300 -0.265 0.000 1.027 109 V CB -0.510 31.145 31.823 -0.279 0.000 0.646 109 V HN 0.297 nan 8.190 nan 0.000 0.447 110 R N -0.235 120.228 120.500 -0.063 0.000 2.120 110 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 110 R C 2.270 178.570 176.300 -0.002 0.000 1.123 110 R CA 1.624 57.713 56.100 -0.018 0.000 0.975 110 R CB -0.554 29.737 30.300 -0.016 0.000 0.866 110 R HN 0.721 nan 8.270 nan 0.000 0.446 111 Q N 0.928 120.722 119.800 -0.010 0.000 2.083 111 Q HA -0.106 4.233 4.340 -0.001 0.000 0.198 111 Q C 2.037 178.042 176.000 0.008 0.000 0.969 111 Q CA 1.867 57.672 55.803 0.004 0.000 0.838 111 Q CB 0.108 28.848 28.738 0.005 0.000 0.900 111 Q HN 0.228 nan 8.270 nan 0.000 0.436 112 V N -1.312 118.603 119.914 0.003 0.000 2.427 112 V HA -0.052 4.067 4.120 -0.001 0.000 0.248 112 V C 2.276 178.353 176.094 -0.029 0.000 1.051 112 V CA 1.582 63.884 62.300 0.004 0.000 1.048 112 V CB -1.485 30.364 31.823 0.044 0.000 0.666 112 V HN 0.377 nan 8.190 nan 0.000 0.456 113 A N 0.410 123.217 122.820 -0.021 0.000 2.070 113 A HA 0.239 4.558 4.320 -0.001 0.000 0.220 113 A C 2.277 179.919 177.584 0.097 0.000 1.159 113 A CA 1.920 53.956 52.037 -0.001 0.000 0.656 113 A CB -0.643 18.423 19.000 0.111 0.000 0.800 113 A HN 0.970 nan 8.150 nan 0.000 0.453 114 A N -1.333 121.530 122.820 0.071 0.000 2.169 114 A HA 0.245 4.564 4.320 -0.001 0.000 0.210 114 A C 1.948 179.569 177.584 0.061 0.000 1.168 114 A CA 1.664 53.754 52.037 0.087 0.000 0.813 114 A CB -0.181 18.855 19.000 0.060 0.000 0.861 114 A HN 0.715 nan 8.150 nan 0.000 0.481 115 T N -5.910 108.663 114.554 0.031 0.000 2.966 115 T HA 0.554 4.903 4.350 -0.001 0.000 0.254 115 T C 0.406 175.110 174.700 0.007 0.000 0.961 115 T CA 0.818 62.932 62.100 0.023 0.000 0.915 115 T CB 0.431 69.310 68.868 0.019 0.000 1.186 115 T HN 1.027 nan 8.240 nan 0.000 0.505 116 A N 1.789 124.597 122.820 -0.021 0.000 3.399 116 A HA 0.654 4.973 4.320 -0.001 0.000 0.262 116 A C -2.335 175.181 177.584 -0.114 0.000 1.145 116 A CA -0.846 51.166 52.037 -0.042 0.000 0.916 116 A CB 0.545 19.536 19.000 -0.016 0.000 1.360 116 A HN 0.101 nan 8.150 nan 0.000 0.628 117 P HA -0.288 nan 4.420 nan 0.000 0.218 117 P C 1.643 178.699 177.300 -0.406 0.000 1.150 117 P CA 1.951 64.731 63.100 -0.533 0.000 0.841 117 P CB 0.264 31.368 31.700 -0.994 0.000 0.784 118 E N 0.314 120.368 120.200 -0.244 0.000 2.153 118 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 118 E C 1.814 178.374 176.600 -0.067 0.000 0.988 118 E CA 1.198 57.518 56.400 -0.134 0.000 0.811 118 E CB -1.361 28.308 29.700 -0.051 0.000 0.746 118 E HN 0.307 nan 8.360 nan 0.000 0.466 119 L N 0.426 121.625 121.223 -0.039 0.000 2.456 119 L HA -0.083 4.256 4.340 -0.001 0.000 0.224 119 L C 2.423 179.354 176.870 0.101 0.000 1.148 119 L CA 0.118 54.972 54.840 0.023 0.000 0.825 119 L CB -0.378 41.709 42.059 0.047 0.000 0.937 119 L HN 0.126 nan 8.230 nan 0.000 0.450 120 L N -0.041 121.222 121.223 0.068 0.000 2.353 120 L HA -0.144 4.196 4.340 -0.001 0.000 0.220 120 L C 2.622 179.603 176.870 0.186 0.000 1.133 120 L CA 1.533 56.466 54.840 0.154 0.000 0.798 120 L CB -0.838 41.218 42.059 -0.004 0.000 0.922 120 L HN 0.279 nan 8.230 nan 0.000 0.445 121 V N -0.882 119.099 119.914 0.112 0.000 2.515 121 V HA -0.131 3.989 4.120 -0.001 0.000 0.250 121 V C 2.531 178.747 176.094 0.204 0.000 1.058 121 V CA 1.467 63.862 62.300 0.158 0.000 1.064 121 V CB -0.477 31.394 31.823 0.080 0.000 0.675 121 V HN 0.298 nan 8.190 nan 0.000 0.461 122 A N -0.726 122.157 122.820 0.105 0.000 1.972 122 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 122 A C 2.104 179.724 177.584 0.061 0.000 1.169 122 A CA 1.782 53.857 52.037 0.064 0.000 0.635 122 A CB -0.935 18.012 19.000 -0.090 0.000 0.810 122 A HN 0.791 nan 8.150 nan 0.000 0.446 123 H N -1.096 118.088 119.070 0.190 0.000 2.436 123 H HA -0.030 4.525 4.556 -0.001 0.000 0.294 123 H C 2.567 177.990 175.328 0.159 0.000 1.048 123 H CA 1.422 57.559 56.048 0.150 0.000 1.353 123 H CB -0.185 29.642 29.762 0.107 0.000 1.414 123 H HN 0.572 nan 8.280 nan 0.000 0.536 124 S N 0.275 116.215 115.700 0.401 0.000 2.371 124 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 124 S C 2.149 177.073 174.600 0.539 0.000 1.029 124 S CA 0.853 59.394 58.200 0.568 0.000 0.978 124 S CB -0.372 63.244 63.200 0.693 0.000 0.833 124 S HN 0.475 nan 8.310 nan 0.000 0.466 125 Y N 2.146 122.680 120.300 0.391 0.000 2.114 125 Y HA -0.086 4.463 4.550 -0.001 0.000 0.284 125 Y C 2.464 178.478 175.900 0.190 0.000 1.143 125 Y CA 2.375 60.677 58.100 0.336 0.000 1.135 125 Y CB -1.086 37.555 38.460 0.301 0.000 0.980 125 Y HN 0.241 nan 8.280 nan 0.000 0.499 126 T N 1.295 115.890 114.554 0.068 0.000 2.720 126 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 126 T C 1.860 176.431 174.700 -0.216 0.000 1.037 126 T CA 1.662 63.670 62.100 -0.153 0.000 1.144 126 T CB -0.091 68.738 68.868 -0.065 0.000 0.864 126 T HN 0.210 nan 8.240 nan 0.000 0.444 127 R N -0.188 120.238 120.500 -0.123 0.000 2.055 127 R HA 0.167 4.506 4.340 -0.001 0.000 0.221 127 R C 2.287 178.572 176.300 -0.025 0.000 1.154 127 R CA 1.059 57.088 56.100 -0.119 0.000 0.975 127 R CB -1.100 29.012 30.300 -0.313 0.000 0.869 127 R HN 0.440 nan 8.270 nan 0.000 0.437 128 Y N 0.900 121.299 120.300 0.165 0.000 2.163 128 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 128 Y C 2.233 178.052 175.900 -0.136 0.000 1.136 128 Y CA 0.582 58.737 58.100 0.090 0.000 1.147 128 Y CB -0.822 37.704 38.460 0.109 0.000 0.987 128 Y HN -0.069 nan 8.280 nan 0.000 0.509 129 L N 0.134 121.268 121.223 -0.149 0.000 2.083 129 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 129 L C 2.395 179.174 176.870 -0.152 0.000 1.083 129 L CA 2.075 56.744 54.840 -0.285 0.000 0.752 129 L CB -1.275 40.579 42.059 -0.342 0.000 0.899 129 L HN 0.246 nan 8.230 nan 0.000 0.433 130 G N -1.226 107.502 108.800 -0.121 0.000 2.418 130 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 130 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 130 G C 1.239 176.197 174.900 0.096 0.000 1.158 130 G CA 0.855 45.959 45.100 0.007 0.000 0.771 130 G HN 0.416 nan 8.290 nan 0.000 0.545 131 D N 0.427 120.908 120.400 0.134 0.000 2.117 131 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 131 D C 2.494 178.911 176.300 0.195 0.000 0.987 131 D CA 0.307 54.439 54.000 0.221 0.000 0.829 131 D CB -0.287 40.696 40.800 0.305 0.000 0.961 131 D HN 0.086 nan 8.370 nan 0.000 0.460 132 L N 1.058 122.262 121.223 -0.030 0.000 1.994 132 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 132 L C 2.417 179.252 176.870 -0.057 0.000 1.071 132 L CA 1.432 56.137 54.840 -0.226 0.000 0.745 132 L CB -1.278 40.579 42.059 -0.336 0.000 0.892 132 L HN -0.036 nan 8.230 nan 0.000 0.431 133 S N -0.501 115.186 115.700 -0.022 0.000 2.338 133 S HA -0.087 4.382 4.470 -0.001 0.000 0.218 133 S C 1.735 176.370 174.600 0.058 0.000 1.032 133 S CA 1.220 59.428 58.200 0.013 0.000 0.999 133 S CB -0.703 62.504 63.200 0.012 0.000 0.905 133 S HN 0.545 nan 8.310 nan 0.000 0.439 134 G N 0.349 109.214 108.800 0.108 0.000 3.042 134 G HA2 0.338 4.298 3.960 -0.001 0.000 0.212 134 G HA3 0.338 4.298 3.960 -0.001 0.000 0.212 134 G C 1.210 176.189 174.900 0.130 0.000 1.166 134 G CA 0.460 45.638 45.100 0.129 0.000 0.767 134 G HN 0.520 nan 8.290 nan 0.000 0.546 135 G N 1.024 109.924 108.800 0.167 0.000 2.529 135 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 135 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 135 G C 1.730 176.663 174.900 0.054 0.000 1.177 135 G CA 0.954 46.189 45.100 0.226 0.000 0.773 135 G HN 0.389 nan 8.290 nan 0.000 0.573 136 Q N -0.109 119.718 119.800 0.045 0.000 2.230 136 Q HA 0.030 4.369 4.340 -0.001 0.000 0.202 136 Q C 2.759 178.728 176.000 -0.051 0.000 0.963 136 Q CA 0.422 56.219 55.803 -0.009 0.000 0.866 136 Q CB -0.217 28.530 28.738 0.014 0.000 0.931 136 Q HN 0.464 nan 8.270 nan 0.000 0.452 137 I N 0.603 121.160 120.570 -0.022 0.000 2.202 137 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 137 I C 2.375 178.460 176.117 -0.053 0.000 1.091 137 I CA 1.025 62.314 61.300 -0.018 0.000 1.368 137 I CB -1.122 36.897 38.000 0.031 0.000 1.058 137 I HN 0.172 nan 8.210 nan 0.000 0.410 138 L N 0.521 121.696 121.223 -0.080 0.000 2.017 138 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 138 L C 2.647 179.289 176.870 -0.381 0.000 1.073 138 L CA 1.421 56.188 54.840 -0.122 0.000 0.745 138 L CB -0.652 41.309 42.059 -0.164 0.000 0.894 138 L HN 0.247 nan 8.230 nan 0.000 0.432 139 K N 0.994 121.007 120.400 -0.645 0.000 2.103 139 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 139 K C 2.425 178.906 176.600 -0.197 0.000 1.048 139 K CA 1.987 57.986 56.287 -0.481 0.000 0.930 139 K CB -0.026 32.330 32.500 -0.240 0.000 0.716 139 K HN 0.213 nan 8.250 nan 0.000 0.444 140 K N 1.256 121.564 120.400 -0.154 0.000 2.025 140 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 140 K C 2.005 178.519 176.600 -0.144 0.000 1.049 140 K CA 1.654 57.874 56.287 -0.113 0.000 0.933 140 K CB -0.918 31.530 32.500 -0.086 0.000 0.714 140 K HN 0.275 nan 8.250 nan 0.000 0.438 141 I N 0.763 121.227 120.570 -0.176 0.000 2.179 141 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 141 I C 3.036 178.939 176.117 -0.356 0.000 1.088 141 I CA 1.219 62.340 61.300 -0.297 0.000 1.357 141 I CB -0.294 37.463 38.000 -0.405 0.000 1.051 141 I HN 0.423 nan 8.210 nan 0.000 0.409 142 A N 0.170 122.852 122.820 -0.230 0.000 1.877 142 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 142 A C 2.244 179.731 177.584 -0.162 0.000 1.186 142 A CA 1.637 53.571 52.037 -0.171 0.000 0.620 142 A CB -0.699 18.299 19.000 -0.004 0.000 0.822 142 A HN 0.483 nan 8.150 nan 0.000 0.443 143 Q N -0.622 119.104 119.800 -0.123 0.000 2.291 143 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 143 Q C 1.775 177.702 176.000 -0.121 0.000 0.976 143 Q CA 1.431 57.168 55.803 -0.110 0.000 0.875 143 Q CB -0.243 28.447 28.738 -0.080 0.000 0.927 143 Q HN 0.804 nan 8.270 nan 0.000 0.450 144 N N -0.039 118.576 118.700 -0.142 0.000 2.197 144 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 144 N C 1.760 177.181 175.510 -0.148 0.000 1.030 144 N CA 0.633 53.603 53.050 -0.134 0.000 0.851 144 N CB -0.003 38.397 38.487 -0.144 0.000 1.003 144 N HN 0.139 nan 8.380 nan 0.000 0.430 145 A N 1.389 124.086 122.820 -0.206 0.000 1.828 145 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 145 A C 1.972 179.474 177.584 -0.135 0.000 1.203 145 A CA 1.457 53.373 52.037 -0.202 0.000 0.614 145 A CB -0.607 18.208 19.000 -0.309 0.000 0.844 145 A HN 0.184 nan 8.150 nan 0.000 0.445 146 M N -0.717 118.806 119.600 -0.128 0.000 2.659 146 M HA 0.066 4.545 4.480 -0.001 0.000 0.243 146 M C 0.316 176.580 176.300 -0.060 0.000 1.111 146 M CA 0.321 55.584 55.300 -0.061 0.000 1.070 146 M CB -0.414 32.176 32.600 -0.017 0.000 1.525 146 M HN 0.565 nan 8.290 nan 0.000 0.517 147 N N 1.957 120.597 118.700 -0.100 0.000 2.681 147 N HA -0.148 4.591 4.740 -0.001 0.000 0.259 147 N C -1.236 174.127 175.510 -0.245 0.000 1.066 147 N CA -0.257 52.715 53.050 -0.130 0.000 0.717 147 N CB -0.186 38.247 38.487 -0.089 0.000 0.885 147 N HN 0.101 nan 8.380 nan 0.000 0.547 148 L N 0.675 121.747 121.223 -0.251 0.000 2.492 148 L HA 0.521 4.861 4.340 -0.001 0.000 0.263 148 L C 1.375 177.984 176.870 -0.436 0.000 1.062 148 L CA 0.333 54.946 54.840 -0.379 0.000 0.817 148 L CB 0.574 42.494 42.059 -0.231 0.000 1.441 148 L HN 0.578 nan 8.230 nan 0.000 0.493 149 H N -3.500 115.517 119.070 -0.088 0.000 1.801 149 H HA 0.038 4.593 4.556 -0.001 0.000 0.116 149 H C -0.107 175.157 175.328 -0.108 0.000 0.973 149 H CA -0.267 55.733 56.048 -0.079 0.000 0.422 149 H CB -0.421 29.318 29.762 -0.038 0.000 0.320 149 H HN 0.392 nan 8.280 nan 0.000 0.213 150 D N 2.495 123.114 120.400 0.365 0.000 3.008 150 D HA 0.440 5.079 4.640 -0.001 0.000 0.242 150 D C 1.032 177.233 176.300 -0.165 0.000 1.222 150 D CA 1.490 55.569 54.000 0.133 0.000 0.883 150 D CB -0.151 40.809 40.800 0.267 0.000 1.110 150 D HN 0.807 nan 8.370 nan 0.000 0.455 151 G N -0.554 108.050 108.800 -0.326 0.000 2.631 151 G HA2 0.125 4.085 3.960 -0.001 0.000 0.504 151 G HA3 0.125 4.085 3.960 -0.001 0.000 0.504 151 G C 0.623 174.855 174.900 -1.114 0.000 1.306 151 G CA -0.231 44.531 45.100 -0.562 0.000 0.897 151 G HN 0.663 nan 8.290 nan 0.000 0.520 152 G N -3.004 105.188 108.800 -1.014 0.000 2.176 152 G HA2 0.159 4.118 3.960 -0.001 0.000 0.232 152 G HA3 0.159 4.118 3.960 -0.001 0.000 0.232 152 G C 1.100 175.990 174.900 -0.017 0.000 0.986 152 G CA 1.644 46.239 45.100 -0.841 0.000 0.643 152 G HN 2.669 nan 8.290 nan 0.000 0.522 153 T N -3.148 111.382 114.554 -0.040 0.000 3.275 153 T HA 0.663 5.012 4.350 -0.001 0.000 0.298 153 T C 1.921 176.690 174.700 0.115 0.000 0.988 153 T CA 1.219 63.449 62.100 0.215 0.000 0.936 153 T CB 0.654 69.661 68.868 0.232 0.000 1.159 153 T HN 1.330 nan 8.240 nan 0.000 0.519 154 A N 1.103 123.912 122.820 -0.017 0.000 2.024 154 A HA 0.073 4.392 4.320 -0.001 0.000 0.220 154 A C 1.680 179.175 177.584 -0.148 0.000 1.164 154 A CA 1.163 53.152 52.037 -0.079 0.000 0.643 154 A CB -1.025 17.915 19.000 -0.101 0.000 0.806 154 A HN 0.653 nan 8.150 nan 0.000 0.451 155 F N -0.764 118.986 119.950 -0.333 0.000 2.216 155 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 155 F C 1.718 177.144 175.800 -0.624 0.000 1.085 155 F CA 1.518 59.199 58.000 -0.532 0.000 1.326 155 F CB -0.094 38.545 39.000 -0.602 0.000 1.027 155 F HN 0.319 nan 8.300 nan 0.000 0.497 156 Y N -0.085 120.038 120.300 -0.296 0.000 2.519 156 Y HA 0.116 4.665 4.550 -0.001 0.000 0.287 156 Y C 0.538 176.277 175.900 -0.268 0.000 1.128 156 Y CA 0.137 58.055 58.100 -0.303 0.000 1.282 156 Y CB -0.450 37.991 38.460 -0.031 0.000 1.027 156 Y HN -0.067 nan 8.280 nan 0.000 0.551 157 E N 0.235 120.320 120.200 -0.191 0.000 2.115 157 E HA 0.253 4.603 4.350 -0.001 0.000 0.282 157 E C -1.409 175.023 176.600 -0.280 0.000 0.987 157 E CA -0.305 56.023 56.400 -0.121 0.000 0.797 157 E CB 0.074 29.739 29.700 -0.059 0.000 1.086 157 E HN 0.005 nan 8.360 nan 0.000 0.397 158 F N 3.051 122.921 119.950 -0.134 0.000 2.499 158 F HA 0.277 4.803 4.527 -0.001 0.000 0.353 158 F C 1.317 177.031 175.800 -0.143 0.000 1.196 158 F CA -0.392 57.507 58.000 -0.169 0.000 1.244 158 F CB 0.400 39.271 39.000 -0.214 0.000 1.577 158 F HN 0.644 nan 8.300 nan 0.000 0.614 159 A N 0.344 123.151 122.820 -0.022 0.000 2.131 159 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 159 A C 1.644 179.210 177.584 -0.030 0.000 1.158 159 A CA 1.529 53.550 52.037 -0.027 0.000 0.665 159 A CB -0.322 18.650 19.000 -0.047 0.000 0.795 159 A HN 0.493 nan 8.150 nan 0.000 0.460 160 D N -0.715 119.662 120.400 -0.039 0.000 2.369 160 D HA 0.169 4.808 4.640 -0.001 0.000 0.211 160 D C -0.064 176.176 176.300 -0.101 0.000 1.077 160 D CA 0.141 54.105 54.000 -0.060 0.000 0.842 160 D CB 0.357 41.118 40.800 -0.065 0.000 0.947 160 D HN 0.270 nan 8.370 nan 0.000 0.509 161 I N 1.870 122.371 120.570 -0.115 0.000 2.337 161 I HA 0.083 4.252 4.170 -0.001 0.000 0.285 161 I C 0.698 176.759 176.117 -0.093 0.000 1.041 161 I CA -0.316 60.867 61.300 -0.194 0.000 1.199 161 I CB 1.633 39.419 38.000 -0.356 0.000 1.370 161 I HN -0.319 nan 8.210 nan 0.000 0.470 162 D N 2.897 123.262 120.400 -0.059 0.000 2.078 162 D HA -0.122 4.517 4.640 -0.001 0.000 0.193 162 D C 0.741 177.030 176.300 -0.019 0.000 0.990 162 D CA 1.688 55.672 54.000 -0.027 0.000 0.827 162 D CB 0.309 41.102 40.800 -0.013 0.000 0.975 162 D HN 0.449 nan 8.370 nan 0.000 0.451 163 D N 0.446 120.841 120.400 -0.009 0.000 2.427 163 D HA 0.066 4.705 4.640 -0.001 0.000 0.226 163 D C 0.416 176.721 176.300 0.009 0.000 1.076 163 D CA -0.058 53.944 54.000 0.004 0.000 0.849 163 D CB 0.994 41.804 40.800 0.018 0.000 1.052 163 D HN 0.055 nan 8.370 nan 0.000 0.515 164 E N 2.162 122.353 120.200 -0.015 0.000 2.152 164 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 164 E C 1.476 178.079 176.600 0.005 0.000 0.983 164 E CA 0.462 56.844 56.400 -0.030 0.000 0.818 164 E CB 0.504 30.159 29.700 -0.075 0.000 0.758 164 E HN 0.294 nan 8.360 nan 0.000 0.467 165 K N 0.908 121.309 120.400 0.001 0.000 2.025 165 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 165 K C 2.163 178.765 176.600 0.003 0.000 1.049 165 K CA 1.100 57.386 56.287 -0.001 0.000 0.933 165 K CB -0.427 32.072 32.500 -0.002 0.000 0.714 165 K HN 0.081 nan 8.250 nan 0.000 0.438 166 A N 0.969 123.799 122.820 0.017 0.000 1.883 166 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 166 A C 2.157 179.740 177.584 -0.001 0.000 1.186 166 A CA 1.439 53.484 52.037 0.013 0.000 0.624 166 A CB -0.845 18.172 19.000 0.029 0.000 0.822 166 A HN 0.283 nan 8.150 nan 0.000 0.444 167 F N 0.687 120.571 119.950 -0.109 0.000 2.095 167 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 167 F C 2.223 177.924 175.800 -0.164 0.000 1.104 167 F CA 2.328 60.224 58.000 -0.173 0.000 1.232 167 F CB -0.268 38.592 39.000 -0.233 0.000 0.987 167 F HN 0.230 nan 8.300 nan 0.000 0.475 168 K N 0.199 120.550 120.400 -0.081 0.000 2.044 168 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 168 K C 2.031 178.561 176.600 -0.118 0.000 1.049 168 K CA 1.919 58.136 56.287 -0.116 0.000 0.927 168 K CB -0.308 32.163 32.500 -0.048 0.000 0.713 168 K HN 0.283 nan 8.250 nan 0.000 0.443 169 N N -0.178 118.467 118.700 -0.093 0.000 2.120 169 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 169 N C 1.704 177.152 175.510 -0.104 0.000 1.024 169 N CA 1.704 54.716 53.050 -0.064 0.000 0.852 169 N CB -0.394 38.070 38.487 -0.039 0.000 1.003 169 N HN 0.265 nan 8.380 nan 0.000 0.424 170 T N 0.656 115.089 114.554 -0.202 0.000 2.652 170 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 170 T C 1.751 176.296 174.700 -0.259 0.000 1.039 170 T CA 1.115 63.075 62.100 -0.233 0.000 1.153 170 T CB -0.626 68.030 68.868 -0.355 0.000 0.863 170 T HN 0.273 nan 8.240 nan 0.000 0.428 171 Y N 2.186 122.084 120.300 -0.670 0.000 2.114 171 Y HA -0.244 4.305 4.550 -0.001 0.000 0.282 171 Y C 2.591 178.426 175.900 -0.109 0.000 1.165 171 Y CA 1.566 59.368 58.100 -0.496 0.000 1.148 171 Y CB -0.183 37.885 38.460 -0.654 0.000 0.972 171 Y HN 0.045 nan 8.280 nan 0.000 0.504 172 R N -0.568 119.997 120.500 0.108 0.000 2.081 172 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 172 R C 2.327 178.639 176.300 0.019 0.000 1.131 172 R CA 1.476 57.641 56.100 0.109 0.000 0.960 172 R CB -0.388 29.974 30.300 0.102 0.000 0.856 172 R HN 0.381 nan 8.270 nan 0.000 0.436 173 Q N 0.330 120.128 119.800 -0.003 0.000 2.096 173 Q HA -0.099 4.240 4.340 -0.001 0.000 0.204 173 Q C 2.125 178.133 176.000 0.013 0.000 0.982 173 Q CA 1.874 57.680 55.803 0.004 0.000 0.850 173 Q CB -0.318 28.422 28.738 0.003 0.000 0.901 173 Q HN 0.345 nan 8.270 nan 0.000 0.422 174 A N 0.351 123.177 122.820 0.009 0.000 1.978 174 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 174 A C 2.125 179.707 177.584 -0.004 0.000 1.170 174 A CA 1.734 53.801 52.037 0.051 0.000 0.636 174 A CB -0.487 18.577 19.000 0.107 0.000 0.810 174 A HN 0.390 nan 8.150 nan 0.000 0.448 175 M N -0.467 119.092 119.600 -0.069 0.000 2.200 175 M HA -0.068 4.411 4.480 -0.001 0.000 0.265 175 M C 1.301 177.577 176.300 -0.040 0.000 1.066 175 M CA 0.933 56.194 55.300 -0.064 0.000 1.127 175 M CB -0.429 32.144 32.600 -0.045 0.000 1.379 175 M HN 0.341 nan 8.290 nan 0.000 0.420 176 N N 0.466 119.154 118.700 -0.019 0.000 2.512 176 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 176 N C 0.402 175.903 175.510 -0.014 0.000 1.073 176 N CA 0.959 54.000 53.050 -0.015 0.000 0.911 176 N CB -0.119 38.367 38.487 -0.002 0.000 0.964 176 N HN 0.369 nan 8.380 nan 0.000 0.447 177 D N 0.228 120.627 120.400 -0.002 0.000 2.369 177 D HA 0.065 4.704 4.640 -0.001 0.000 0.211 177 D C 0.168 176.415 176.300 -0.089 0.000 1.077 177 D CA -0.257 53.750 54.000 0.012 0.000 0.842 177 D CB 0.352 41.214 40.800 0.104 0.000 0.947 177 D HN 0.031 nan 8.370 nan 0.000 0.509 178 L N 3.284 124.421 121.223 -0.144 0.000 2.513 178 L HA 0.089 4.428 4.340 -0.001 0.000 0.272 178 L C -1.828 174.913 176.870 -0.215 0.000 1.187 178 L CA -1.153 53.522 54.840 -0.275 0.000 0.895 178 L CB 0.130 42.093 42.059 -0.159 0.000 1.147 178 L HN -0.141 nan 8.230 nan 0.000 0.483 179 P HA 0.145 nan 4.420 nan 0.000 0.244 179 P C -0.802 176.443 177.300 -0.091 0.000 1.769 179 P CA 0.102 63.118 63.100 -0.141 0.000 1.102 179 P CB -0.509 31.113 31.700 -0.129 0.000 1.937 180 I N -0.387 120.139 120.570 -0.073 0.000 2.969 180 I HA 0.581 4.750 4.170 -0.001 0.000 0.307 180 I C -0.548 175.546 176.117 -0.038 0.000 1.149 180 I CA -1.481 59.789 61.300 -0.050 0.000 1.008 180 I CB 2.510 40.480 38.000 -0.050 0.000 1.232 180 I HN -0.096 nan 8.210 nan 0.000 0.435 181 D N 2.343 122.726 120.400 -0.029 0.000 2.466 181 D HA 0.149 4.788 4.640 -0.001 0.000 0.262 181 D C 0.652 176.937 176.300 -0.025 0.000 1.177 181 D CA -0.287 53.698 54.000 -0.024 0.000 1.035 181 D CB 0.888 41.677 40.800 -0.018 0.000 1.105 181 D HN 0.711 nan 8.370 nan 0.000 0.551 182 Q N 0.341 120.128 119.800 -0.022 0.000 2.084 182 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 182 Q C 1.969 177.956 176.000 -0.022 0.000 0.978 182 Q CA 2.611 58.401 55.803 -0.022 0.000 0.844 182 Q CB -0.974 27.752 28.738 -0.019 0.000 0.898 182 Q HN 0.607 nan 8.270 nan 0.000 0.426 183 A N -0.630 122.180 122.820 -0.018 0.000 1.884 183 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 183 A C 2.356 179.930 177.584 -0.017 0.000 1.197 183 A CA 2.434 54.462 52.037 -0.016 0.000 0.637 183 A CB -1.326 17.667 19.000 -0.012 0.000 0.827 183 A HN 0.513 nan 8.150 nan 0.000 0.450 184 T N -0.282 114.261 114.554 -0.019 0.000 2.904 184 T HA 0.121 4.470 4.350 -0.001 0.000 0.267 184 T C 2.159 176.843 174.700 -0.027 0.000 1.059 184 T CA 1.260 63.348 62.100 -0.020 0.000 1.137 184 T CB -0.364 68.492 68.868 -0.020 0.000 0.879 184 T HN 0.630 nan 8.240 nan 0.000 0.467 185 A N 1.748 124.549 122.820 -0.031 0.000 1.877 185 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 185 A C 2.151 179.712 177.584 -0.039 0.000 1.186 185 A CA 1.591 53.604 52.037 -0.040 0.000 0.620 185 A CB -0.523 18.452 19.000 -0.041 0.000 0.822 185 A HN 0.538 nan 8.150 nan 0.000 0.443 186 E N -0.627 119.554 120.200 -0.031 0.000 2.204 186 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 186 E C 2.217 178.802 176.600 -0.025 0.000 0.990 186 E CA 0.812 57.195 56.400 -0.028 0.000 0.821 186 E CB -0.117 29.569 29.700 -0.022 0.000 0.750 186 E HN 0.512 nan 8.360 nan 0.000 0.477 187 R N 0.113 120.600 120.500 -0.022 0.000 2.189 187 R HA 0.006 4.345 4.340 -0.001 0.000 0.218 187 R C 2.138 178.426 176.300 -0.020 0.000 1.074 187 R CA 0.679 56.769 56.100 -0.017 0.000 0.991 187 R CB -0.005 30.287 30.300 -0.013 0.000 0.883 187 R HN 0.230 nan 8.270 nan 0.000 0.457 188 I N -0.103 120.450 120.570 -0.028 0.000 2.480 188 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 188 I C 2.077 178.171 176.117 -0.038 0.000 1.124 188 I CA 0.704 61.984 61.300 -0.032 0.000 1.444 188 I CB 0.019 37.997 38.000 -0.037 0.000 1.098 188 I HN -0.075 nan 8.210 nan 0.000 0.428 189 V N 0.774 120.660 119.914 -0.046 0.000 2.427 189 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 189 V C 2.029 178.115 176.094 -0.015 0.000 1.051 189 V CA 1.817 64.090 62.300 -0.045 0.000 1.048 189 V CB -0.578 31.213 31.823 -0.053 0.000 0.666 189 V HN 0.369 nan 8.190 nan 0.000 0.456 190 D N -0.077 120.313 120.400 -0.017 0.000 2.078 190 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 190 D C 2.201 178.498 176.300 -0.005 0.000 0.990 190 D CA 1.621 55.615 54.000 -0.009 0.000 0.827 190 D CB -0.232 40.562 40.800 -0.011 0.000 0.975 190 D HN 0.450 nan 8.370 nan 0.000 0.451 191 E N 0.517 120.707 120.200 -0.017 0.000 2.171 191 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 191 E C 1.763 178.325 176.600 -0.063 0.000 0.997 191 E CA 1.433 57.809 56.400 -0.040 0.000 0.810 191 E CB -0.305 29.364 29.700 -0.053 0.000 0.738 191 E HN 0.215 nan 8.360 nan 0.000 0.467 192 A N 0.548 123.365 122.820 -0.005 0.000 1.930 192 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 192 A C 2.054 179.775 177.584 0.229 0.000 1.175 192 A CA 1.528 53.632 52.037 0.111 0.000 0.627 192 A CB -0.567 18.547 19.000 0.191 0.000 0.815 192 A HN 0.266 nan 8.150 nan 0.000 0.443 193 N N 0.313 119.092 118.700 0.131 0.000 2.188 193 N HA -0.135 4.604 4.740 -0.001 0.000 0.184 193 N C 1.026 176.603 175.510 0.112 0.000 1.018 193 N CA 1.546 54.664 53.050 0.113 0.000 0.858 193 N CB -0.354 38.144 38.487 0.017 0.000 0.989 193 N HN 0.415 nan 8.380 nan 0.000 0.426 194 D N 1.089 121.515 120.400 0.044 0.000 2.097 194 D HA -0.065 4.574 4.640 -0.001 0.000 0.195 194 D C 1.885 178.160 176.300 -0.043 0.000 0.989 194 D CA 1.088 55.087 54.000 -0.002 0.000 0.827 194 D CB -0.378 40.413 40.800 -0.015 0.000 0.966 194 D HN 0.203 nan 8.370 nan 0.000 0.456 195 A N -0.033 122.755 122.820 -0.053 0.000 1.940 195 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 195 A C 2.105 179.578 177.584 -0.186 0.000 1.176 195 A CA 1.135 53.071 52.037 -0.168 0.000 0.631 195 A CB -1.037 17.884 19.000 -0.132 0.000 0.814 195 A HN 0.182 nan 8.150 nan 0.000 0.446 196 F N 0.048 119.936 119.950 -0.104 0.000 2.134 196 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 196 F C 2.790 178.521 175.800 -0.115 0.000 1.097 196 F CA 1.140 59.101 58.000 -0.065 0.000 1.264 196 F CB -0.436 38.567 39.000 0.005 0.000 1.001 196 F HN 0.269 nan 8.300 nan 0.000 0.479 197 A N -0.076 122.789 122.820 0.076 0.000 1.883 197 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 197 A C 2.234 179.735 177.584 -0.139 0.000 1.186 197 A CA 2.004 54.032 52.037 -0.015 0.000 0.624 197 A CB -0.812 18.174 19.000 -0.023 0.000 0.822 197 A HN 0.382 nan 8.150 nan 0.000 0.444 198 M N -0.450 118.983 119.600 -0.279 0.000 2.213 198 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 198 M C 1.785 177.797 176.300 -0.481 0.000 1.062 198 M CA 1.131 56.159 55.300 -0.453 0.000 1.105 198 M CB -0.501 31.606 32.600 -0.822 0.000 1.385 198 M HN 0.476 nan 8.290 nan 0.000 0.417 199 N N 0.244 118.667 118.700 -0.461 0.000 2.171 199 N HA -0.058 4.681 4.740 -0.001 0.000 0.184 199 N C 1.705 176.805 175.510 -0.683 0.000 1.021 199 N CA 1.282 54.034 53.050 -0.495 0.000 0.854 199 N CB -0.116 38.156 38.487 -0.359 0.000 0.994 199 N HN 0.420 nan 8.380 nan 0.000 0.426 200 M N 1.090 120.518 119.600 -0.286 0.000 2.117 200 M HA -0.143 4.336 4.480 -0.001 0.000 0.262 200 M C 2.225 178.454 176.300 -0.117 0.000 1.065 200 M CA 1.341 56.604 55.300 -0.060 0.000 1.114 200 M CB -0.201 32.455 32.600 0.095 0.000 1.361 200 M HN 0.014 nan 8.290 nan 0.000 0.408 201 K N 0.507 120.812 120.400 -0.158 0.000 2.063 201 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 201 K C 1.876 178.373 176.600 -0.172 0.000 1.048 201 K CA 1.473 57.684 56.287 -0.126 0.000 0.928 201 K CB -0.012 32.411 32.500 -0.128 0.000 0.713 201 K HN 0.306 nan 8.250 nan 0.000 0.442 202 M N -0.406 119.012 119.600 -0.303 0.000 2.159 202 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 202 M C 1.714 177.815 176.300 -0.333 0.000 1.063 202 M CA 1.368 56.469 55.300 -0.332 0.000 1.110 202 M CB -0.228 32.121 32.600 -0.418 0.000 1.374 202 M HN 0.079 nan 8.290 nan 0.000 0.411 203 F N 0.782 120.608 119.950 -0.207 0.000 2.128 203 F HA -0.113 4.413 4.527 -0.002 0.000 0.295 203 F C 2.285 177.931 175.800 -0.258 0.000 1.100 203 F CA 0.837 58.628 58.000 -0.348 0.000 1.260 203 F CB -1.438 37.507 39.000 -0.092 0.000 1.009 203 F HN 0.190 nan 8.300 nan 0.000 0.476 204 N N 0.535 119.282 118.700 0.077 0.000 2.149 204 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 204 N C 1.748 177.258 175.510 0.000 0.000 1.019 204 N CA 1.125 54.211 53.050 0.060 0.000 0.857 204 N CB -0.508 38.010 38.487 0.051 0.000 0.997 204 N HN 0.416 nan 8.380 nan 0.000 0.426 205 E N -0.209 119.959 120.200 -0.054 0.000 2.209 205 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 205 E C 0.739 177.305 176.600 -0.057 0.000 0.993 205 E CA 0.636 57.002 56.400 -0.057 0.000 0.819 205 E CB 0.084 29.735 29.700 -0.081 0.000 0.745 205 E HN 0.171 nan 8.360 nan 0.000 0.477 206 L N 0.126 121.278 121.223 -0.118 0.000 2.607 206 L HA 0.044 4.383 4.340 -0.001 0.000 0.228 206 L C 1.839 178.765 176.870 0.093 0.000 1.123 206 L CA 0.643 55.428 54.840 -0.093 0.000 0.890 206 L CB -0.086 41.739 42.059 -0.389 0.000 1.103 206 L HN 0.046 nan 8.230 nan 0.000 0.468 207 E N 0.488 120.756 120.200 0.114 0.000 2.038 207 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 207 E C 2.214 178.894 176.600 0.134 0.000 1.000 207 E CA 1.491 57.998 56.400 0.178 0.000 0.803 207 E CB -0.176 29.605 29.700 0.135 0.000 0.750 207 E HN 0.446 nan 8.360 nan 0.000 0.448 208 G N 0.467 109.319 108.800 0.087 0.000 2.446 208 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 208 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 208 G C 1.297 176.242 174.900 0.076 0.000 1.168 208 G CA 1.145 46.286 45.100 0.069 0.000 0.771 208 G HN 0.278 nan 8.290 nan 0.000 0.551 209 N N 0.296 119.047 118.700 0.084 0.000 2.149 209 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 209 N C 1.860 177.439 175.510 0.115 0.000 1.019 209 N CA 1.033 54.137 53.050 0.090 0.000 0.857 209 N CB -0.409 38.135 38.487 0.095 0.000 0.997 209 N HN 0.323 nan 8.380 nan 0.000 0.426 210 L N 0.484 121.804 121.223 0.161 0.000 2.109 210 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 210 L C 1.630 178.562 176.870 0.104 0.000 1.086 210 L CA 1.200 56.139 54.840 0.164 0.000 0.760 210 L CB -0.345 41.862 42.059 0.247 0.000 0.910 210 L HN 0.073 nan 8.230 nan 0.000 0.437 211 I N 0.038 120.665 120.570 0.094 0.000 2.163 211 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 211 I C 2.481 178.630 176.117 0.053 0.000 1.085 211 I CA 1.538 62.878 61.300 0.067 0.000 1.347 211 I CB -1.363 36.672 38.000 0.059 0.000 1.044 211 I HN 0.435 nan 8.210 nan 0.000 0.408 212 K N 1.252 121.683 120.400 0.050 0.000 1.978 212 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 212 K C 2.256 178.879 176.600 0.039 0.000 1.049 212 K CA 1.949 58.257 56.287 0.035 0.000 0.939 212 K CB -0.159 32.359 32.500 0.030 0.000 0.721 212 K HN 0.222 nan 8.250 nan 0.000 0.441 213 A N 1.476 124.326 122.820 0.051 0.000 1.927 213 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 213 A C 2.145 179.759 177.584 0.049 0.000 1.185 213 A CA 1.971 54.039 52.037 0.052 0.000 0.639 213 A CB -0.741 18.297 19.000 0.065 0.000 0.820 213 A HN 0.438 nan 8.150 nan 0.000 0.451 214 I N -0.678 119.921 120.570 0.048 0.000 2.202 214 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 214 I C 2.759 178.907 176.117 0.053 0.000 1.091 214 I CA 1.117 62.442 61.300 0.042 0.000 1.368 214 I CB -0.781 37.240 38.000 0.035 0.000 1.058 214 I HN 0.404 nan 8.210 nan 0.000 0.410 215 G N 1.275 110.107 108.800 0.053 0.000 2.440 215 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 215 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 215 G C 1.711 176.669 174.900 0.096 0.000 1.154 215 G CA 0.713 45.853 45.100 0.067 0.000 0.767 215 G HN 0.305 nan 8.290 nan 0.000 0.552 216 I N 1.373 121.981 120.570 0.063 0.000 2.163 216 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 216 I C 3.042 179.239 176.117 0.133 0.000 1.085 216 I CA 1.946 63.292 61.300 0.077 0.000 1.347 216 I CB -0.255 37.769 38.000 0.039 0.000 1.044 216 I HN 0.390 nan 8.210 nan 0.000 0.408 217 M N -0.139 119.517 119.600 0.093 0.000 2.132 217 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 217 M C 2.356 178.705 176.300 0.082 0.000 1.065 217 M CA 1.937 57.284 55.300 0.079 0.000 1.122 217 M CB -0.962 31.666 32.600 0.046 0.000 1.365 217 M HN 0.121 nan 8.290 nan 0.000 0.411 218 V N 0.328 120.293 119.914 0.085 0.000 2.515 218 V HA -0.195 3.924 4.120 -0.001 0.000 0.250 218 V C 2.227 178.369 176.094 0.079 0.000 1.058 218 V CA 1.670 64.008 62.300 0.064 0.000 1.064 218 V CB -0.800 31.056 31.823 0.054 0.000 0.675 218 V HN 0.576 nan 8.190 nan 0.000 0.461 219 F N 2.140 122.093 119.950 0.005 0.000 2.134 219 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 219 F C 2.231 178.034 175.800 0.004 0.000 1.097 219 F CA 2.367 60.370 58.000 0.005 0.000 1.264 219 F CB -0.404 38.601 39.000 0.008 0.000 1.001 219 F HN 0.265 nan 8.300 nan 0.000 0.479 220 N N -0.260 118.532 118.700 0.153 0.000 2.244 220 N HA -0.169 4.570 4.740 -0.001 0.000 0.183 220 N C 2.144 177.628 175.510 -0.044 0.000 1.016 220 N CA 1.265 54.350 53.050 0.059 0.000 0.866 220 N CB -0.605 37.943 38.487 0.101 0.000 0.980 220 N HN 0.350 nan 8.380 nan 0.000 0.430 221 S N 0.944 116.625 115.700 -0.032 0.000 2.338 221 S HA 0.030 4.499 4.470 -0.001 0.000 0.218 221 S C 2.048 176.592 174.600 -0.093 0.000 1.032 221 S CA 0.594 58.767 58.200 -0.046 0.000 0.999 221 S CB -0.327 62.858 63.200 -0.024 0.000 0.905 221 S HN 0.209 nan 8.310 nan 0.000 0.439 222 L N 1.108 122.250 121.223 -0.134 0.000 2.129 222 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 222 L C 1.467 178.203 176.870 -0.222 0.000 1.087 222 L CA 0.846 55.582 54.840 -0.174 0.000 0.757 222 L CB -0.979 40.952 42.059 -0.213 0.000 0.896 222 L HN 0.352 nan 8.230 nan 0.000 0.434 223 T N 0.000 114.373 114.554 -0.301 0.000 3.816 223 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 223 T CA 0.000 61.943 62.100 -0.261 0.000 1.349 223 T CB 0.000 68.675 68.868 -0.322 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658