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 1n3t_1_I DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N 1.373 117.075 115.700 0.004 0.000 2.998 2 S HA 0.504 4.974 4.470 0.000 0.000 0.208 2 S C 0.613 175.214 174.600 0.001 0.000 0.876 2 S CA 0.405 58.605 58.200 0.001 0.000 0.836 2 S CB 0.127 63.324 63.200 -0.006 0.000 0.817 2 S HN 0.451 nan 8.310 nan 0.000 0.631 3 L N -0.344 120.878 121.223 -0.003 0.000 3.091 3 L HA 0.530 4.870 4.340 0.000 0.000 0.230 3 L C -0.720 176.153 176.870 0.006 0.000 1.556 3 L CA -0.458 54.383 54.840 0.001 0.000 1.607 3 L CB 1.149 43.194 42.059 -0.025 0.000 1.757 3 L HN 0.447 nan 8.230 nan 0.000 0.515 4 S N -1.566 114.136 115.700 0.003 0.000 2.667 4 S HA 0.433 4.903 4.470 0.000 0.000 0.292 4 S C -0.060 174.540 174.600 -0.000 0.000 1.126 4 S CA -0.721 57.489 58.200 0.017 0.000 0.881 4 S CB 2.345 65.579 63.200 0.057 0.000 1.132 4 S HN 0.486 nan 8.310 nan 0.000 0.492 5 K N 0.301 120.708 120.400 0.013 0.000 2.155 5 K HA 0.021 4.341 4.320 0.000 0.000 0.203 5 K C 1.433 178.038 176.600 0.007 0.000 1.052 5 K CA 1.383 57.673 56.287 0.005 0.000 0.948 5 K CB -0.127 32.380 32.500 0.013 0.000 0.728 5 K HN 0.598 nan 8.250 nan 0.000 0.448 6 E N 0.770 120.996 120.200 0.044 0.000 2.060 6 E HA -0.038 4.312 4.350 0.000 0.000 0.189 6 E C 1.922 178.477 176.600 -0.075 0.000 0.974 6 E CA 0.977 57.422 56.400 0.075 0.000 0.808 6 E CB -0.190 29.650 29.700 0.233 0.000 0.768 6 E HN 0.259 nan 8.360 nan 0.000 0.453 7 A N 1.344 124.078 122.820 -0.144 0.000 1.917 7 A HA -0.230 4.090 4.320 0.000 0.000 0.219 7 A C 2.328 179.676 177.584 -0.393 0.000 1.182 7 A CA 2.220 53.975 52.037 -0.470 0.000 0.633 7 A CB -0.980 17.931 19.000 -0.148 0.000 0.819 7 A HN 0.293 nan 8.150 nan 0.000 0.448 8 A N -0.343 122.344 122.820 -0.221 0.000 1.832 8 A HA 0.005 4.325 4.320 0.000 0.000 0.214 8 A C 2.141 179.644 177.584 -0.134 0.000 1.200 8 A CA 1.398 53.329 52.037 -0.177 0.000 0.610 8 A CB -0.845 18.095 19.000 -0.099 0.000 0.842 8 A HN 0.464 nan 8.150 nan 0.000 0.444 9 L N -0.337 120.833 121.223 -0.088 0.000 2.034 9 L HA -0.284 4.056 4.340 0.000 0.000 0.217 9 L C 2.562 179.400 176.870 -0.053 0.000 1.077 9 L CA 1.730 56.539 54.840 -0.052 0.000 0.769 9 L CB -0.749 41.300 42.059 -0.017 0.000 0.890 9 L HN 0.286 nan 8.230 nan 0.000 0.435 10 V N -1.019 118.854 119.914 -0.068 0.000 2.307 10 V HA -0.316 3.804 4.120 0.000 0.000 0.245 10 V C 2.424 178.526 176.094 0.014 0.000 1.045 10 V CA 2.169 64.473 62.300 0.008 0.000 1.024 10 V CB -0.698 31.131 31.823 0.009 0.000 0.651 10 V HN 0.529 nan 8.190 nan 0.000 0.449 11 H N 0.931 119.840 119.070 -0.270 0.000 2.293 11 H HA -0.179 4.378 4.556 0.000 0.000 0.300 11 H C 2.246 177.462 175.328 -0.187 0.000 1.082 11 H CA 2.411 58.231 56.048 -0.381 0.000 1.308 11 H CB -0.125 29.016 29.762 -1.034 0.000 1.375 11 H HN 0.552 nan 8.280 nan 0.000 0.495 12 E N 0.126 120.148 120.200 -0.297 0.000 2.085 12 E HA -0.184 4.167 4.350 0.000 0.000 0.194 12 E C 2.429 178.907 176.600 -0.203 0.000 0.994 12 E CA 0.930 57.168 56.400 -0.270 0.000 0.801 12 E CB -0.260 29.367 29.700 -0.122 0.000 0.743 12 E HN 0.617 nan 8.360 nan 0.000 0.453 13 A N 1.166 123.911 122.820 -0.125 0.000 1.978 13 A HA -0.150 4.170 4.320 0.000 0.000 0.220 13 A C 2.164 179.700 177.584 -0.081 0.000 1.170 13 A CA 1.080 53.072 52.037 -0.076 0.000 0.636 13 A CB -0.499 18.482 19.000 -0.031 0.000 0.810 13 A HN 0.149 nan 8.150 nan 0.000 0.448 14 L N -0.866 120.296 121.223 -0.101 0.000 2.179 14 L HA -0.068 4.272 4.340 0.000 0.000 0.208 14 L C 2.306 179.103 176.870 -0.121 0.000 1.096 14 L CA 0.528 55.318 54.840 -0.084 0.000 0.779 14 L CB -0.249 41.799 42.059 -0.017 0.000 0.922 14 L HN 0.238 nan 8.230 nan 0.000 0.443 15 V N -0.044 119.745 119.914 -0.209 0.000 2.548 15 V HA -0.158 3.962 4.120 0.000 0.000 0.249 15 V C 2.729 178.754 176.094 -0.116 0.000 1.055 15 V CA 1.416 63.606 62.300 -0.183 0.000 1.065 15 V CB -0.658 31.004 31.823 -0.268 0.000 0.681 15 V HN 0.423 nan 8.190 nan 0.000 0.462 16 A N 0.389 123.142 122.820 -0.110 0.000 1.908 16 A HA -0.245 4.075 4.320 0.000 0.000 0.218 16 A C 2.268 179.818 177.584 -0.057 0.000 1.181 16 A CA 2.038 54.030 52.037 -0.074 0.000 0.627 16 A CB -0.449 18.512 19.000 -0.065 0.000 0.818 16 A HN 0.438 nan 8.150 nan 0.000 0.445 17 R N -0.945 119.520 120.500 -0.058 0.000 2.320 17 R HA 0.232 4.572 4.340 0.000 0.000 0.211 17 R C 1.132 177.405 176.300 -0.044 0.000 0.931 17 R CA 0.783 56.856 56.100 -0.045 0.000 1.071 17 R CB -0.574 29.700 30.300 -0.042 0.000 1.025 17 R HN 0.684 nan 8.270 nan 0.000 0.495 18 G N 0.506 109.276 108.800 -0.050 0.000 2.296 18 G HA2 -0.277 3.683 3.960 0.000 0.000 0.282 18 G HA3 -0.277 3.683 3.960 0.000 0.000 0.282 18 G C 0.425 175.301 174.900 -0.039 0.000 1.014 18 G CA 0.568 45.643 45.100 -0.042 0.000 0.812 18 G HN 0.408 nan 8.290 nan 0.000 0.508 19 L N -0.717 120.477 121.223 -0.048 0.000 2.628 19 L HA 0.234 4.575 4.340 0.000 0.000 0.229 19 L C 1.232 178.075 176.870 -0.045 0.000 1.137 19 L CA -0.278 54.532 54.840 -0.052 0.000 0.909 19 L CB 0.011 42.028 42.059 -0.070 0.000 1.137 19 L HN 0.175 nan 8.230 nan 0.000 0.470 20 E N 0.612 120.798 120.200 -0.024 0.000 2.392 20 E HA 0.111 4.462 4.350 0.000 0.000 0.256 20 E C -0.164 176.450 176.600 0.024 0.000 1.145 20 E CA 0.114 56.532 56.400 0.029 0.000 0.929 20 E CB 1.056 30.785 29.700 0.048 0.000 0.998 20 E HN -0.104 nan 8.360 nan 0.000 0.442 21 T N 3.903 118.487 114.554 0.050 0.000 2.761 21 T HA 0.187 4.537 4.350 0.000 0.000 0.296 21 T C -2.271 172.431 174.700 0.004 0.000 0.934 21 T CA -1.154 60.952 62.100 0.010 0.000 1.091 21 T CB 0.462 69.326 68.868 -0.006 0.000 0.896 21 T HN 0.127 nan 8.240 nan 0.000 0.515 22 P HA 0.039 nan 4.420 nan 0.000 0.238 22 P C -0.953 176.329 177.300 -0.029 0.000 1.090 22 P CA 0.258 63.342 63.100 -0.026 0.000 0.944 22 P CB 0.003 31.677 31.700 -0.043 0.000 0.881 23 L N 3.232 124.451 121.223 -0.007 0.000 2.309 23 L HA 0.565 4.905 4.340 0.000 0.000 0.261 23 L C 0.546 177.411 176.870 -0.008 0.000 1.021 23 L CA -0.759 54.076 54.840 -0.008 0.000 0.823 23 L CB 1.774 43.846 42.059 0.022 0.000 1.366 23 L HN 0.118 nan 8.230 nan 0.000 0.423 24 R N 0.443 120.933 120.500 -0.018 0.000 2.664 24 R HA 0.575 4.915 4.340 0.000 0.000 0.286 24 R C -2.321 173.964 176.300 -0.024 0.000 0.967 24 R CA -1.733 54.353 56.100 -0.023 0.000 0.933 24 R CB 1.470 31.749 30.300 -0.033 0.000 1.146 24 R HN 0.377 nan 8.270 nan 0.000 0.468 25 P HA 0.044 nan 4.420 nan 0.000 0.264 25 P C -2.123 175.137 177.300 -0.066 0.000 1.193 25 P CA -0.807 62.274 63.100 -0.033 0.000 0.763 25 P CB 0.402 32.083 31.700 -0.032 0.000 0.810 26 P HA -0.201 nan 4.420 nan 0.000 0.217 26 P C 0.684 177.854 177.300 -0.217 0.000 1.148 26 P CA 1.006 64.045 63.100 -0.102 0.000 0.828 26 P CB 0.055 31.721 31.700 -0.056 0.000 0.783 27 V N -3.512 116.298 119.914 -0.173 0.000 0.675 27 V HA -0.311 3.809 4.120 0.000 0.000 0.092 27 V C 0.686 176.686 176.094 -0.156 0.000 1.018 27 V CA 2.041 64.216 62.300 -0.209 0.000 3.148 27 V CB -2.159 29.434 31.823 -0.384 0.000 0.322 27 V HN 0.397 nan 8.190 nan 0.000 0.292 28 H N 1.190 120.268 119.070 0.013 0.000 2.496 28 H HA 0.763 5.319 4.556 0.000 0.000 0.342 28 H C -0.261 175.076 175.328 0.016 0.000 1.170 28 H CA -0.685 55.371 56.048 0.014 0.000 1.274 28 H CB 0.604 30.374 29.762 0.014 0.000 1.538 28 H HN 0.588 nan 8.280 nan 0.000 0.542 29 E N 1.776 122.091 120.200 0.192 0.000 2.127 29 E HA 0.074 4.424 4.350 0.000 0.000 0.262 29 E C -0.349 176.342 176.600 0.152 0.000 1.144 29 E CA -0.429 56.052 56.400 0.135 0.000 1.144 29 E CB 0.281 30.027 29.700 0.076 0.000 1.297 29 E HN 0.554 nan 8.360 nan 0.000 0.469 30 M N 1.921 121.662 119.600 0.235 0.000 2.251 30 M HA -0.037 4.443 4.480 0.000 0.000 0.343 30 M C 0.080 176.433 176.300 0.088 0.000 1.245 30 M CA 0.121 55.502 55.300 0.136 0.000 1.061 30 M CB 0.434 33.130 32.600 0.161 0.000 1.723 30 M HN 0.085 nan 8.290 nan 0.000 0.449 31 D N 3.685 124.118 120.400 0.055 0.000 2.570 31 D HA -0.086 4.554 4.640 0.000 0.000 0.243 31 D C 0.813 177.148 176.300 0.058 0.000 1.171 31 D CA 0.596 54.625 54.000 0.048 0.000 0.879 31 D CB 0.456 41.276 40.800 0.033 0.000 1.143 31 D HN 0.768 nan 8.370 nan 0.000 0.511 32 N N 3.018 121.754 118.700 0.059 0.000 2.132 32 N HA -0.239 4.501 4.740 0.000 0.000 0.191 32 N C 1.016 176.566 175.510 0.067 0.000 1.015 32 N CA 1.660 54.748 53.050 0.065 0.000 0.864 32 N CB 0.136 38.658 38.487 0.058 0.000 1.006 32 N HN 0.579 nan 8.380 nan 0.000 0.430 33 E N -1.580 118.654 120.200 0.057 0.000 2.152 33 E HA -0.065 4.285 4.350 0.000 0.000 0.192 33 E C 1.739 178.375 176.600 0.059 0.000 0.983 33 E CA 1.343 57.778 56.400 0.059 0.000 0.818 33 E CB -0.101 29.626 29.700 0.045 0.000 0.758 33 E HN 0.345 nan 8.360 nan 0.000 0.467 34 T N 1.065 115.650 114.554 0.052 0.000 2.788 34 T HA -0.131 4.219 4.350 0.000 0.000 0.268 34 T C 1.744 176.482 174.700 0.064 0.000 1.044 34 T CA 1.044 63.172 62.100 0.047 0.000 1.139 34 T CB -0.123 68.768 68.868 0.038 0.000 0.867 34 T HN 0.142 nan 8.240 nan 0.000 0.454 35 R N 1.232 121.781 120.500 0.081 0.000 2.073 35 R HA -0.013 4.327 4.340 0.000 0.000 0.234 35 R C 2.507 178.875 176.300 0.114 0.000 1.134 35 R CA 1.134 57.295 56.100 0.102 0.000 0.952 35 R CB -0.226 30.140 30.300 0.109 0.000 0.850 35 R HN 0.394 nan 8.270 nan 0.000 0.433 36 K N 0.672 121.139 120.400 0.112 0.000 2.211 36 K HA -0.103 4.217 4.320 0.000 0.000 0.204 36 K C 2.236 178.911 176.600 0.125 0.000 1.047 36 K CA 1.704 58.068 56.287 0.128 0.000 0.935 36 K CB -0.054 32.525 32.500 0.132 0.000 0.728 36 K HN 0.243 nan 8.250 nan 0.000 0.452 37 S N 0.947 116.701 115.700 0.089 0.000 2.406 37 S HA -0.014 4.457 4.470 0.000 0.000 0.224 37 S C 2.033 176.656 174.600 0.039 0.000 1.030 37 S CA 0.317 58.552 58.200 0.058 0.000 0.958 37 S CB -0.365 62.852 63.200 0.030 0.000 0.811 37 S HN 0.131 nan 8.310 nan 0.000 0.489 38 L N 1.089 122.341 121.223 0.047 0.000 1.973 38 L HA 0.071 4.411 4.340 0.000 0.000 0.208 38 L C 2.584 179.490 176.870 0.060 0.000 1.073 38 L CA 1.365 56.217 54.840 0.020 0.000 0.746 38 L CB -0.550 41.550 42.059 0.067 0.000 0.891 38 L HN 0.259 nan 8.230 nan 0.000 0.433 39 I N -0.108 120.563 120.570 0.168 0.000 2.399 39 I HA -0.326 3.844 4.170 0.000 0.000 0.254 39 I C 2.628 178.862 176.117 0.195 0.000 1.146 39 I CA 1.077 62.528 61.300 0.251 0.000 1.412 39 I CB -0.460 37.697 38.000 0.262 0.000 1.076 39 I HN 0.273 nan 8.210 nan 0.000 0.432 40 A N 0.818 123.713 122.820 0.125 0.000 1.897 40 A HA -0.017 4.303 4.320 0.000 0.000 0.215 40 A C 2.469 180.086 177.584 0.056 0.000 1.181 40 A CA 1.478 53.575 52.037 0.099 0.000 0.620 40 A CB -1.210 17.852 19.000 0.103 0.000 0.821 40 A HN 0.423 nan 8.150 nan 0.000 0.443 41 G N -0.912 107.882 108.800 -0.009 0.000 2.446 41 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 41 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 41 G C 1.526 176.380 174.900 -0.078 0.000 1.168 41 G CA 1.178 46.226 45.100 -0.086 0.000 0.771 41 G HN 0.621 nan 8.290 nan 0.000 0.551 42 H N 0.024 119.131 119.070 0.061 0.000 2.290 42 H HA -0.017 4.539 4.556 0.000 0.000 0.298 42 H C 2.833 178.198 175.328 0.062 0.000 1.087 42 H CA 1.452 57.536 56.048 0.060 0.000 1.291 42 H CB -0.335 29.470 29.762 0.072 0.000 1.369 42 H HN 0.185 nan 8.280 nan 0.000 0.492 43 M N 0.528 120.249 119.600 0.202 0.000 2.202 43 M HA -0.121 4.360 4.480 0.000 0.000 0.262 43 M C 2.165 178.518 176.300 0.088 0.000 1.063 43 M CA 1.120 56.501 55.300 0.135 0.000 1.097 43 M CB -1.218 31.451 32.600 0.115 0.000 1.382 43 M HN 0.208 nan 8.290 nan 0.000 0.413 44 T N 0.149 114.746 114.554 0.071 0.000 2.788 44 T HA -0.120 4.231 4.350 0.000 0.000 0.268 44 T C 1.770 176.498 174.700 0.045 0.000 1.044 44 T CA 1.068 63.195 62.100 0.045 0.000 1.139 44 T CB -0.069 68.815 68.868 0.026 0.000 0.867 44 T HN 0.372 nan 8.240 nan 0.000 0.454 45 E N 1.045 121.281 120.200 0.060 0.000 2.015 45 E HA -0.002 4.348 4.350 0.000 0.000 0.191 45 E C 2.370 179.006 176.600 0.060 0.000 0.991 45 E CA 0.804 57.241 56.400 0.061 0.000 0.802 45 E CB -0.390 29.362 29.700 0.087 0.000 0.759 45 E HN 0.493 nan 8.360 nan 0.000 0.447 46 I N 1.028 121.643 120.570 0.075 0.000 2.248 46 I HA -0.308 3.862 4.170 0.000 0.000 0.248 46 I C 2.619 178.765 176.117 0.048 0.000 1.107 46 I CA 1.209 62.546 61.300 0.063 0.000 1.373 46 I CB -0.329 37.715 38.000 0.074 0.000 1.055 46 I HN 0.099 nan 8.210 nan 0.000 0.418 47 M N -0.468 119.160 119.600 0.047 0.000 2.319 47 M HA -0.185 4.296 4.480 0.000 0.000 0.265 47 M C 2.254 178.572 176.300 0.029 0.000 1.068 47 M CA 1.541 56.862 55.300 0.035 0.000 1.118 47 M CB -0.314 32.305 32.600 0.032 0.000 1.395 47 M HN 0.289 nan 8.290 nan 0.000 0.435 48 Q N 0.360 120.178 119.800 0.030 0.000 2.083 48 Q HA -0.035 4.305 4.340 0.000 0.000 0.198 48 Q C 1.916 177.930 176.000 0.024 0.000 0.969 48 Q CA 1.004 56.822 55.803 0.024 0.000 0.838 48 Q CB -0.066 28.686 28.738 0.024 0.000 0.900 48 Q HN 0.506 nan 8.270 nan 0.000 0.436 49 L N 0.563 121.803 121.223 0.029 0.000 2.633 49 L HA -0.095 4.246 4.340 0.000 0.000 0.235 49 L C 1.463 178.347 176.870 0.024 0.000 1.163 49 L CA 0.538 55.394 54.840 0.026 0.000 0.859 49 L CB 0.090 42.168 42.059 0.031 0.000 0.973 49 L HN 0.219 nan 8.230 nan 0.000 0.451 50 L N -0.914 120.323 121.223 0.024 0.000 2.808 50 L HA 0.207 4.547 4.340 0.000 0.000 0.246 50 L C 0.114 176.994 176.870 0.018 0.000 1.153 50 L CA -0.178 54.675 54.840 0.022 0.000 0.956 50 L CB 0.206 42.280 42.059 0.024 0.000 1.270 50 L HN 0.273 nan 8.230 nan 0.000 0.528 51 N N 0.941 119.651 118.700 0.017 0.000 2.780 51 N HA -0.155 4.585 4.740 0.000 0.000 0.247 51 N C -0.566 174.951 175.510 0.013 0.000 1.076 51 N CA 0.652 53.710 53.050 0.014 0.000 0.688 51 N CB -1.629 36.865 38.487 0.012 0.000 0.957 51 N HN 0.282 nan 8.380 nan 0.000 0.551 52 L N 0.786 122.018 121.223 0.014 0.000 2.272 52 L HA 0.198 4.538 4.340 0.000 0.000 0.284 52 L C 0.757 177.634 176.870 0.011 0.000 1.045 52 L CA -0.713 54.135 54.840 0.013 0.000 0.842 52 L CB 0.928 42.996 42.059 0.015 0.000 1.224 52 L HN -0.056 nan 8.230 nan 0.000 0.430 53 D N 3.830 124.235 120.400 0.009 0.000 2.686 53 D HA -0.113 4.528 4.640 0.000 0.000 0.278 53 D C 1.124 177.428 176.300 0.007 0.000 1.453 53 D CA 0.486 54.490 54.000 0.007 0.000 1.348 53 D CB 0.410 41.213 40.800 0.006 0.000 1.158 53 D HN 0.437 nan 8.370 nan 0.000 0.559 54 L N 1.723 122.951 121.223 0.008 0.000 2.749 54 L HA -0.057 4.283 4.340 0.000 0.000 0.245 54 L C 2.040 178.913 176.870 0.006 0.000 1.156 54 L CA 0.330 55.175 54.840 0.008 0.000 0.890 54 L CB -0.391 41.674 42.059 0.010 0.000 1.036 54 L HN 0.348 nan 8.230 nan 0.000 0.441 55 A N -0.681 122.141 122.820 0.004 0.000 2.030 55 A HA -0.096 4.224 4.320 0.000 0.000 0.215 55 A C 0.898 178.483 177.584 0.002 0.000 1.164 55 A CA 0.004 52.042 52.037 0.002 0.000 0.697 55 A CB -0.191 18.810 19.000 0.002 0.000 0.827 55 A HN 0.378 nan 8.150 nan 0.000 0.457 56 D N 0.945 121.347 120.400 0.003 0.000 2.525 56 D HA -0.029 4.611 4.640 0.000 0.000 0.235 56 D C 1.025 177.326 176.300 0.002 0.000 1.137 56 D CA 0.668 54.669 54.000 0.002 0.000 0.868 56 D CB 0.589 41.390 40.800 0.002 0.000 1.180 56 D HN 0.427 nan 8.370 nan 0.000 0.465 57 D N 1.772 122.173 120.400 0.001 0.000 2.149 57 D HA -0.213 4.427 4.640 0.000 0.000 0.198 57 D C 1.494 177.795 176.300 0.002 0.000 0.990 57 D CA 0.995 54.996 54.000 0.001 0.000 0.839 57 D CB -0.325 40.474 40.800 -0.001 0.000 0.948 57 D HN 0.304 nan 8.370 nan 0.000 0.460 58 S N -0.085 115.616 115.700 0.000 0.000 2.348 58 S HA 0.027 4.497 4.470 0.000 0.000 0.219 58 S C 2.262 176.862 174.600 0.000 0.000 1.033 58 S CA 0.148 58.347 58.200 -0.001 0.000 0.974 58 S CB -0.328 62.870 63.200 -0.003 0.000 0.868 58 S HN 0.225 nan 8.310 nan 0.000 0.459 59 L N 1.252 122.476 121.223 0.001 0.000 2.131 59 L HA -0.085 4.255 4.340 0.000 0.000 0.210 59 L C 2.655 179.529 176.870 0.008 0.000 1.092 59 L CA 1.203 56.045 54.840 0.003 0.000 0.759 59 L CB -0.493 41.569 42.059 0.004 0.000 0.903 59 L HN 0.455 nan 8.230 nan 0.000 0.435 60 M N -0.233 119.372 119.600 0.008 0.000 2.103 60 M HA -0.298 4.182 4.480 0.000 0.000 0.255 60 M C 1.939 178.251 176.300 0.020 0.000 1.074 60 M CA 1.922 57.229 55.300 0.011 0.000 1.090 60 M CB -0.055 32.549 32.600 0.007 0.000 1.325 60 M HN 0.184 nan 8.290 nan 0.000 0.403 61 E N -0.810 119.405 120.200 0.025 0.000 2.435 61 E HA -0.032 4.318 4.350 0.000 0.000 0.195 61 E C 1.769 178.399 176.600 0.050 0.000 1.029 61 E CA 0.931 57.362 56.400 0.051 0.000 0.865 61 E CB -0.256 29.476 29.700 0.054 0.000 0.833 61 E HN 0.569 nan 8.360 nan 0.000 0.510 62 T N 1.677 116.242 114.554 0.018 0.000 2.597 62 T HA -0.174 4.176 4.350 0.000 0.000 0.267 62 T C -0.851 173.845 174.700 -0.006 0.000 1.053 62 T CA 1.878 63.974 62.100 -0.006 0.000 1.165 62 T CB -1.307 67.555 68.868 -0.009 0.000 0.863 62 T HN 0.159 nan 8.240 nan 0.000 0.427 63 P HA -0.196 nan 4.420 nan 0.000 0.217 63 P C 1.282 178.615 177.300 0.055 0.000 1.158 63 P CA 1.616 64.739 63.100 0.038 0.000 0.887 63 P CB -0.136 31.596 31.700 0.054 0.000 0.792 64 H N -0.339 118.719 119.070 -0.019 0.000 2.421 64 H HA -0.021 4.535 4.556 0.000 0.000 0.298 64 H C 1.960 177.265 175.328 -0.039 0.000 1.087 64 H CA 1.569 57.606 56.048 -0.019 0.000 1.330 64 H CB -0.298 29.455 29.762 -0.015 0.000 1.388 64 H HN -0.039 nan 8.280 nan 0.000 0.526 65 R N -0.196 120.186 120.500 -0.197 0.000 2.062 65 R HA -0.055 4.285 4.340 0.000 0.000 0.231 65 R C 2.541 178.677 176.300 -0.273 0.000 1.136 65 R CA 1.670 57.606 56.100 -0.273 0.000 0.948 65 R CB -0.294 29.910 30.300 -0.160 0.000 0.845 65 R HN 0.358 nan 8.270 nan 0.000 0.430 66 I N 0.932 121.356 120.570 -0.243 0.000 2.163 66 I HA -0.313 3.857 4.170 0.000 0.000 0.243 66 I C 2.714 178.583 176.117 -0.413 0.000 1.085 66 I CA 1.438 62.502 61.300 -0.394 0.000 1.347 66 I CB -0.586 37.222 38.000 -0.320 0.000 1.044 66 I HN 0.214 nan 8.210 nan 0.000 0.408 67 A N 0.710 123.431 122.820 -0.166 0.000 1.865 67 A HA -0.276 4.044 4.320 0.000 0.000 0.217 67 A C 2.441 180.007 177.584 -0.029 0.000 1.191 67 A CA 1.936 53.974 52.037 0.001 0.000 0.623 67 A CB -0.609 18.435 19.000 0.073 0.000 0.826 67 A HN 0.293 nan 8.150 nan 0.000 0.444 68 K N -0.715 119.591 120.400 -0.158 0.000 2.032 68 K HA -0.165 4.155 4.320 0.000 0.000 0.209 68 K C 2.142 178.664 176.600 -0.129 0.000 1.048 68 K CA 1.848 58.038 56.287 -0.162 0.000 0.927 68 K CB -0.365 31.939 32.500 -0.326 0.000 0.712 68 K HN 0.590 nan 8.250 nan 0.000 0.441 69 M N -0.130 119.344 119.600 -0.209 0.000 2.080 69 M HA -0.238 4.242 4.480 0.000 0.000 0.260 69 M C 1.815 178.019 176.300 -0.160 0.000 1.068 69 M CA 1.707 56.868 55.300 -0.232 0.000 1.109 69 M CB -0.213 32.180 32.600 -0.345 0.000 1.342 69 M HN 0.074 nan 8.290 nan 0.000 0.405 70 Y N -0.028 120.180 120.300 -0.153 0.000 2.114 70 Y HA -0.165 4.386 4.550 0.000 0.000 0.284 70 Y C 2.487 178.434 175.900 0.078 0.000 1.143 70 Y CA 1.408 59.455 58.100 -0.088 0.000 1.135 70 Y CB -1.409 37.142 38.460 0.152 0.000 0.980 70 Y HN 0.082 nan 8.280 nan 0.000 0.499 71 V N -0.057 120.001 119.914 0.240 0.000 2.323 71 V HA -0.193 3.927 4.120 0.000 0.000 0.244 71 V C 1.417 177.573 176.094 0.104 0.000 1.041 71 V CA 2.139 64.542 62.300 0.171 0.000 1.025 71 V CB -0.428 31.475 31.823 0.133 0.000 0.656 71 V HN 0.291 nan 8.190 nan 0.000 0.451 72 D N -1.044 119.385 120.400 0.049 0.000 2.369 72 D HA 0.080 4.720 4.640 0.000 0.000 0.211 72 D C 1.444 177.738 176.300 -0.010 0.000 1.077 72 D CA 0.333 54.345 54.000 0.020 0.000 0.842 72 D CB 0.641 41.443 40.800 0.003 0.000 0.947 72 D HN 0.668 nan 8.370 nan 0.000 0.509 73 E N 0.524 120.698 120.200 -0.043 0.000 3.161 73 E HA 0.131 4.481 4.350 0.000 0.000 0.197 73 E C 2.155 178.682 176.600 -0.121 0.000 1.204 73 E CA -0.304 56.046 56.400 -0.082 0.000 1.180 73 E CB -0.084 29.547 29.700 -0.115 0.000 2.346 73 E HN 0.037 nan 8.360 nan 0.000 0.537 74 I N -0.385 120.037 120.570 -0.247 0.000 2.530 74 I HA -0.109 4.061 4.170 0.000 0.000 0.257 74 I C 0.981 176.932 176.117 -0.276 0.000 1.179 74 I CA 1.521 62.612 61.300 -0.349 0.000 1.440 74 I CB -0.144 37.508 38.000 -0.579 0.000 1.087 74 I HN -0.025 nan 8.210 nan 0.000 0.440 75 F N 1.563 121.475 119.950 -0.063 0.000 2.682 75 F HA 0.225 4.752 4.527 0.000 0.000 0.308 75 F C 2.574 178.318 175.800 -0.094 0.000 1.093 75 F CA -0.153 57.783 58.000 -0.106 0.000 1.244 75 F CB -0.692 38.239 39.000 -0.117 0.000 1.052 75 F HN 0.163 nan 8.300 nan 0.000 0.573 76 S N 0.045 115.797 115.700 0.086 0.000 2.413 76 S HA -0.232 4.239 4.470 0.000 0.000 0.237 76 S C 2.303 176.919 174.600 0.026 0.000 1.044 76 S CA 1.577 59.812 58.200 0.057 0.000 1.024 76 S CB -1.240 61.983 63.200 0.039 0.000 0.829 76 S HN 0.392 nan 8.310 nan 0.000 0.475 77 G N 0.843 109.585 108.800 -0.096 0.000 2.708 77 G HA2 0.129 4.089 3.960 0.000 0.000 0.210 77 G HA3 0.129 4.089 3.960 0.000 0.000 0.210 77 G C 1.193 175.777 174.900 -0.528 0.000 1.141 77 G CA 0.471 45.288 45.100 -0.471 0.000 0.788 77 G HN 0.575 nan 8.290 nan 0.000 0.531 78 L N -0.260 120.852 121.223 -0.185 0.000 2.478 78 L HA 0.146 4.486 4.340 0.000 0.000 0.223 78 L C 0.508 177.375 176.870 -0.005 0.000 1.140 78 L CA 0.163 54.936 54.840 -0.111 0.000 0.842 78 L CB 0.165 42.186 42.059 -0.063 0.000 0.953 78 L HN 0.056 nan 8.230 nan 0.000 0.452 79 D N -1.272 119.157 120.400 0.049 0.000 2.441 79 D HA 0.076 4.716 4.640 0.000 0.000 0.231 79 D C 0.383 176.804 176.300 0.203 0.000 1.073 79 D CA -0.598 53.477 54.000 0.125 0.000 0.850 79 D CB 0.731 41.590 40.800 0.099 0.000 1.062 79 D HN -0.026 nan 8.370 nan 0.000 0.524 80 Y N 2.246 122.631 120.300 0.141 0.000 2.751 80 Y HA 0.009 4.559 4.550 0.000 0.000 0.310 80 Y C 2.108 178.021 175.900 0.022 0.000 1.176 80 Y CA 0.704 58.862 58.100 0.096 0.000 1.360 80 Y CB -0.217 38.194 38.460 -0.081 0.000 0.999 80 Y HN 0.582 nan 8.280 nan 0.000 0.532 81 A N -0.410 122.503 122.820 0.155 0.000 2.208 81 A HA -0.022 4.299 4.320 0.000 0.000 0.209 81 A C 1.431 179.052 177.584 0.063 0.000 1.161 81 A CA 0.739 52.829 52.037 0.089 0.000 0.782 81 A CB -0.141 18.902 19.000 0.071 0.000 0.816 81 A HN 0.365 nan 8.150 nan 0.000 0.477 82 N N -1.137 117.605 118.700 0.069 0.000 2.238 82 N HA 0.139 4.879 4.740 0.000 0.000 0.235 82 N C -0.614 174.786 175.510 -0.183 0.000 1.209 82 N CA -0.283 52.776 53.050 0.014 0.000 0.879 82 N CB 0.275 38.823 38.487 0.101 0.000 1.136 82 N HN 0.376 nan 8.380 nan 0.000 0.517 83 F N 4.978 124.609 119.950 -0.531 0.000 2.578 83 F HA 0.165 4.692 4.527 0.000 0.000 0.376 83 F C -1.517 173.992 175.800 -0.486 0.000 1.085 83 F CA -1.909 55.522 58.000 -0.948 0.000 1.260 83 F CB 0.390 39.018 39.000 -0.620 0.000 1.095 83 F HN 0.014 nan 8.300 nan 0.000 0.573 84 P HA 0.002 nan 4.420 nan 0.000 0.269 84 P C -1.363 175.690 177.300 -0.413 0.000 1.209 84 P CA -0.175 62.600 63.100 -0.542 0.000 0.776 84 P CB 0.467 31.843 31.700 -0.541 0.000 0.876 85 K N 2.860 123.133 120.400 -0.212 0.000 2.383 85 K HA 0.269 4.589 4.320 0.000 0.000 0.286 85 K C 0.330 176.860 176.600 -0.118 0.000 1.051 85 K CA -0.187 56.031 56.287 -0.115 0.000 0.974 85 K CB -0.024 32.435 32.500 -0.068 0.000 0.968 85 K HN 0.423 nan 8.250 nan 0.000 0.475 86 I N 2.335 122.858 120.570 -0.077 0.000 2.396 86 I HA 0.119 4.289 4.170 0.000 0.000 0.292 86 I C 0.552 176.654 176.117 -0.025 0.000 0.999 86 I CA -0.224 61.042 61.300 -0.057 0.000 1.310 86 I CB 1.504 39.498 38.000 -0.011 0.000 1.404 86 I HN 0.598 nan 8.210 nan 0.000 0.496 87 T N 6.180 120.718 114.554 -0.026 0.000 2.991 87 T HA 0.697 5.047 4.350 0.000 0.000 0.303 87 T C -0.916 173.782 174.700 -0.003 0.000 1.015 87 T CA -0.690 61.403 62.100 -0.011 0.000 1.007 87 T CB 0.848 69.708 68.868 -0.014 0.000 1.034 87 T HN 0.414 nan 8.240 nan 0.000 0.446 88 L N 3.515 124.743 121.223 0.008 0.000 2.279 88 L HA 0.772 5.112 4.340 0.000 0.000 0.262 88 L C -0.565 176.320 176.870 0.024 0.000 1.019 88 L CA -1.537 53.314 54.840 0.018 0.000 0.823 88 L CB 2.101 44.174 42.059 0.023 0.000 1.358 88 L HN 0.604 nan 8.230 nan 0.000 0.432 89 I N 0.283 120.874 120.570 0.034 0.000 2.534 89 I HA 0.209 4.379 4.170 0.000 0.000 0.288 89 I C -0.116 176.026 176.117 0.040 0.000 1.077 89 I CA -0.520 60.800 61.300 0.033 0.000 1.051 89 I CB 2.327 40.347 38.000 0.034 0.000 1.234 89 I HN 0.680 nan 8.210 nan 0.000 0.425 90 E N 3.679 123.899 120.200 0.033 0.000 2.565 90 E HA -0.192 4.158 4.350 0.000 0.000 0.268 90 E C -0.025 176.598 176.600 0.039 0.000 1.000 90 E CA 0.380 56.800 56.400 0.034 0.000 0.964 90 E CB 0.478 30.193 29.700 0.026 0.000 0.955 90 E HN 0.422 nan 8.360 nan 0.000 0.459 91 N N 2.915 121.639 118.700 0.041 0.000 3.229 91 N HA 0.044 4.784 4.740 0.000 0.000 0.275 91 N C -0.134 175.393 175.510 0.028 0.000 1.225 91 N CA 0.075 53.149 53.050 0.040 0.000 1.119 91 N CB 0.309 38.825 38.487 0.049 0.000 1.392 91 N HN 0.334 nan 8.380 nan 0.000 0.520 92 K N 0.932 121.346 120.400 0.024 0.000 2.228 92 K HA 0.032 4.352 4.320 0.000 0.000 0.202 92 K C 0.999 177.608 176.600 0.015 0.000 1.051 92 K CA 0.968 57.266 56.287 0.018 0.000 0.960 92 K CB 0.161 32.671 32.500 0.017 0.000 0.743 92 K HN 0.368 nan 8.250 nan 0.000 0.458 93 M N 0.897 120.507 119.600 0.016 0.000 2.619 93 M HA 0.002 4.482 4.480 0.000 0.000 0.251 93 M C -0.396 175.909 176.300 0.009 0.000 1.106 93 M CA 0.704 56.011 55.300 0.012 0.000 1.086 93 M CB -0.328 32.280 32.600 0.013 0.000 1.465 93 M HN -0.162 nan 8.290 nan 0.000 0.506 94 K N 0.217 120.624 120.400 0.010 0.000 4.405 94 K HA -0.108 4.212 4.320 0.000 0.000 0.287 94 K C -1.213 175.387 176.600 -0.001 0.000 0.905 94 K CA 0.114 56.405 56.287 0.006 0.000 0.867 94 K CB -1.958 30.544 32.500 0.004 0.000 1.652 94 K HN 0.144 nan 8.250 nan 0.000 0.435 95 V N 2.654 122.567 119.914 -0.002 0.000 2.372 95 V HA 0.063 4.183 4.120 0.000 0.000 0.261 95 V C 1.161 177.236 176.094 -0.032 0.000 1.055 95 V CA 0.114 62.404 62.300 -0.017 0.000 0.930 95 V CB 1.002 32.811 31.823 -0.022 0.000 1.031 95 V HN 0.603 nan 8.190 nan 0.000 0.479 96 D N 2.317 122.698 120.400 -0.032 0.000 2.368 96 D HA 0.083 4.723 4.640 0.000 0.000 0.218 96 D C 0.304 176.572 176.300 -0.054 0.000 1.112 96 D CA -0.186 53.790 54.000 -0.041 0.000 0.834 96 D CB 0.716 41.498 40.800 -0.030 0.000 0.953 96 D HN 0.421 nan 8.370 nan 0.000 0.505 97 E N 1.028 121.195 120.200 -0.054 0.000 2.207 97 E HA 0.297 4.647 4.350 0.000 0.000 0.270 97 E C 0.506 177.063 176.600 -0.072 0.000 0.927 97 E CA -0.775 55.597 56.400 -0.047 0.000 0.799 97 E CB 2.214 31.901 29.700 -0.022 0.000 1.172 97 E HN 0.272 nan 8.360 nan 0.000 0.404 98 M N -0.120 119.463 119.600 -0.029 0.000 2.239 98 M HA 0.274 4.755 4.480 0.000 0.000 0.348 98 M C -0.371 175.910 176.300 -0.031 0.000 1.239 98 M CA -0.368 54.928 55.300 -0.007 0.000 1.114 98 M CB 0.222 32.958 32.600 0.226 0.000 1.641 98 M HN -0.075 nan 8.290 nan 0.000 0.453 99 V N 3.486 123.302 119.914 -0.164 0.000 2.439 99 V HA 0.409 4.530 4.120 0.000 0.000 0.282 99 V C 0.069 176.222 176.094 0.098 0.000 1.039 99 V CA -0.344 61.917 62.300 -0.065 0.000 0.913 99 V CB 1.533 33.273 31.823 -0.138 0.000 0.983 99 V HN 1.013 nan 8.190 nan 0.000 0.460 100 T N 4.348 118.977 114.554 0.124 0.000 2.812 100 T HA 0.520 4.870 4.350 0.000 0.000 0.282 100 T C -0.481 174.298 174.700 0.132 0.000 0.990 100 T CA -0.409 61.785 62.100 0.157 0.000 0.960 100 T CB 1.585 70.538 68.868 0.143 0.000 0.948 100 T HN 0.308 nan 8.240 nan 0.000 0.438 101 V N 5.486 125.487 119.914 0.144 0.000 2.334 101 V HA 0.480 4.600 4.120 0.000 0.000 0.281 101 V C 0.469 176.619 176.094 0.093 0.000 1.016 101 V CA -0.898 61.467 62.300 0.108 0.000 0.832 101 V CB 0.693 32.581 31.823 0.107 0.000 0.999 101 V HN 0.807 nan 8.190 nan 0.000 0.439 102 R N 2.486 123.032 120.500 0.076 0.000 2.782 102 R HA 0.545 4.885 4.340 0.000 0.000 0.258 102 R C -0.460 175.872 176.300 0.053 0.000 1.055 102 R CA -0.743 55.398 56.100 0.068 0.000 1.065 102 R CB 0.787 31.144 30.300 0.094 0.000 1.172 102 R HN 0.558 nan 8.270 nan 0.000 0.510 103 D N 0.424 120.851 120.400 0.044 0.000 2.701 103 D HA -0.169 4.471 4.640 0.000 0.000 0.235 103 D C -0.322 175.991 176.300 0.021 0.000 1.155 103 D CA 1.033 55.049 54.000 0.027 0.000 0.649 103 D CB -0.862 39.955 40.800 0.029 0.000 1.050 103 D HN 0.465 nan 8.370 nan 0.000 0.425 104 I N 1.016 121.603 120.570 0.028 0.000 2.471 104 I HA -0.033 4.137 4.170 0.000 0.000 0.286 104 I C 1.248 177.376 176.117 0.018 0.000 1.079 104 I CA 0.146 61.462 61.300 0.026 0.000 1.398 104 I CB 0.716 38.738 38.000 0.037 0.000 1.403 104 I HN -0.198 nan 8.210 nan 0.000 0.530 105 T N 7.937 122.498 114.554 0.011 0.000 2.867 105 T HA 0.219 4.569 4.350 0.000 0.000 0.297 105 T C -0.212 174.495 174.700 0.012 0.000 0.989 105 T CA 0.087 62.191 62.100 0.006 0.000 1.159 105 T CB 0.277 69.145 68.868 0.000 0.000 0.928 105 T HN 0.350 nan 8.240 nan 0.000 0.538 106 L N 4.571 125.801 121.223 0.012 0.000 2.406 106 L HA 0.504 4.844 4.340 0.000 0.000 0.270 106 L C -0.005 176.869 176.870 0.007 0.000 0.982 106 L CA -0.567 54.283 54.840 0.016 0.000 0.843 106 L CB 1.498 43.572 42.059 0.026 0.000 1.225 106 L HN 0.766 nan 8.230 nan 0.000 0.412 107 T N 0.805 115.358 114.554 -0.001 0.000 2.794 107 T HA 0.753 5.103 4.350 0.000 0.000 0.280 107 T C -0.329 174.362 174.700 -0.015 0.000 0.987 107 T CA -0.483 61.610 62.100 -0.012 0.000 0.993 107 T CB 1.901 70.753 68.868 -0.026 0.000 0.939 107 T HN 0.564 nan 8.240 nan 0.000 0.449 108 S N 1.462 117.151 115.700 -0.019 0.000 2.757 108 S HA 0.795 5.265 4.470 0.000 0.000 0.285 108 S C -1.488 173.106 174.600 -0.009 0.000 1.196 108 S CA -0.680 57.511 58.200 -0.014 0.000 0.856 108 S CB 1.468 64.661 63.200 -0.011 0.000 1.212 108 S HN 0.988 nan 8.310 nan 0.000 0.516 109 T N 1.370 115.935 114.554 0.019 0.000 2.993 109 T HA 0.437 4.787 4.350 0.000 0.000 0.312 109 T C -0.365 174.392 174.700 0.095 0.000 1.115 109 T CA -0.506 61.628 62.100 0.057 0.000 1.027 109 T CB 0.522 69.427 68.868 0.062 0.000 1.116 109 T HN 1.100 nan 8.240 nan 0.000 0.464 110 C N 2.535 121.932 119.300 0.161 0.000 2.585 110 C HA 0.415 4.876 4.460 0.000 0.000 0.406 110 C C 1.770 176.943 174.990 0.304 0.000 1.312 110 C CA -0.497 58.674 59.018 0.255 0.000 1.924 110 C CB -0.583 27.373 27.740 0.360 0.000 2.578 110 C HN 1.085 nan 8.230 nan 0.000 0.580 111 E N 0.965 121.292 120.200 0.211 0.000 2.478 111 E HA -0.171 4.179 4.350 0.000 0.000 0.198 111 E C 0.796 177.426 176.600 0.050 0.000 1.046 111 E CA 1.231 57.717 56.400 0.143 0.000 0.870 111 E CB -0.336 29.322 29.700 -0.070 0.000 0.818 111 E HN 0.955 nan 8.360 nan 0.000 0.527 112 H N -0.236 118.895 119.070 0.102 0.000 2.448 112 H HA 0.130 4.687 4.556 0.000 0.000 0.292 112 H C 1.142 176.283 175.328 -0.312 0.000 1.035 112 H CA 1.361 57.335 56.048 -0.122 0.000 1.349 112 H CB 0.271 29.944 29.762 -0.149 0.000 1.425 112 H HN 0.283 nan 8.280 nan 0.000 0.539 113 H N -1.676 117.578 119.070 0.306 0.000 3.233 113 H HA 0.099 4.655 4.556 0.000 0.000 0.263 113 H C -0.169 175.380 175.328 0.368 0.000 1.168 113 H CA -0.082 56.108 56.048 0.238 0.000 1.159 113 H CB 0.733 30.618 29.762 0.205 0.000 1.593 113 H HN 0.112 nan 8.280 nan 0.000 0.580 114 F N 1.076 121.157 119.950 0.219 0.000 3.067 114 F HA -0.207 4.320 4.527 0.000 0.000 0.279 114 F C -0.264 175.670 175.800 0.223 0.000 0.945 114 F CA 0.098 58.236 58.000 0.230 0.000 0.948 114 F CB -2.077 37.058 39.000 0.225 0.000 0.898 114 F HN -0.163 nan 8.300 nan 0.000 0.746 115 V N -0.451 119.677 119.914 0.358 0.000 2.680 115 V HA 0.409 4.529 4.120 0.000 0.000 0.309 115 V C 0.745 176.941 176.094 0.171 0.000 1.052 115 V CA -1.096 61.349 62.300 0.241 0.000 0.908 115 V CB 2.165 34.130 31.823 0.236 0.000 1.001 115 V HN 0.211 nan 8.190 nan 0.000 0.431 116 T N 5.350 119.972 114.554 0.114 0.000 2.872 116 T HA 0.102 4.452 4.350 0.000 0.000 0.292 116 T C -0.189 174.598 174.700 0.145 0.000 1.036 116 T CA 1.066 63.215 62.100 0.082 0.000 1.136 116 T CB -0.314 68.546 68.868 -0.013 0.000 1.052 116 T HN 0.380 nan 8.240 nan 0.000 0.512 117 I N 2.770 123.376 120.570 0.059 0.000 2.466 117 I HA 0.354 4.524 4.170 0.000 0.000 0.289 117 I C -0.525 175.613 176.117 0.035 0.000 1.026 117 I CA -0.781 60.507 61.300 -0.021 0.000 1.078 117 I CB 2.099 39.979 38.000 -0.200 0.000 1.249 117 I HN 0.524 nan 8.210 nan 0.000 0.429 118 D N 4.698 125.150 120.400 0.088 0.000 2.593 118 D HA 0.758 5.398 4.640 0.000 0.000 0.251 118 D C -0.463 175.869 176.300 0.053 0.000 1.140 118 D CA -0.102 53.955 54.000 0.095 0.000 0.855 118 D CB 1.817 42.745 40.800 0.213 0.000 1.267 118 D HN 0.738 nan 8.370 nan 0.000 0.532 119 G N 1.786 110.604 108.800 0.030 0.000 2.548 119 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 119 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 119 G C -1.508 173.400 174.900 0.014 0.000 1.349 119 G CA -0.817 44.296 45.100 0.022 0.000 0.792 119 G HN 0.300 nan 8.290 nan 0.000 0.481 120 K N -0.577 119.828 120.400 0.009 0.000 2.316 120 K HA 0.848 5.168 4.320 0.000 0.000 0.251 120 K C -0.249 176.362 176.600 0.018 0.000 0.934 120 K CA -0.207 56.085 56.287 0.008 0.000 0.802 120 K CB 2.089 34.585 32.500 -0.007 0.000 1.171 120 K HN 0.913 nan 8.250 nan 0.000 0.426 121 A N 1.120 123.957 122.820 0.028 0.000 2.356 121 A HA 0.809 5.129 4.320 0.000 0.000 0.323 121 A C -0.920 176.692 177.584 0.048 0.000 1.119 121 A CA -0.543 51.519 52.037 0.042 0.000 0.790 121 A CB 1.245 20.277 19.000 0.054 0.000 1.273 121 A HN 0.541 nan 8.150 nan 0.000 0.452 122 T N 1.042 115.635 114.554 0.064 0.000 2.841 122 T HA 0.567 4.917 4.350 0.000 0.000 0.285 122 T C -0.968 173.827 174.700 0.160 0.000 0.991 122 T CA -0.259 61.890 62.100 0.081 0.000 0.966 122 T CB 1.199 70.073 68.868 0.010 0.000 0.962 122 T HN 0.538 nan 8.240 nan 0.000 0.438 123 V N 2.228 122.237 119.914 0.159 0.000 2.656 123 V HA 0.954 5.075 4.120 0.000 0.000 0.307 123 V C -0.279 175.939 176.094 0.206 0.000 1.051 123 V CA -0.763 61.632 62.300 0.159 0.000 0.893 123 V CB 1.727 33.613 31.823 0.104 0.000 0.999 123 V HN 1.101 nan 8.190 nan 0.000 0.426 124 A N 3.934 126.839 122.820 0.142 0.000 2.556 124 A HA 1.055 5.375 4.320 0.000 0.000 0.294 124 A C -1.479 176.203 177.584 0.164 0.000 1.091 124 A CA -0.556 51.584 52.037 0.171 0.000 0.704 124 A CB 2.177 21.287 19.000 0.184 0.000 1.300 124 A HN 1.607 nan 8.150 nan 0.000 0.406 125 Y N -1.595 118.800 120.300 0.158 0.000 2.788 125 Y HA 0.774 5.324 4.550 0.000 0.000 0.335 125 Y C -1.778 174.297 175.900 0.291 0.000 1.287 125 Y CA -1.754 56.518 58.100 0.287 0.000 1.068 125 Y CB 0.759 39.308 38.460 0.149 0.000 1.340 125 Y HN 0.520 nan 8.280 nan 0.000 0.449 126 I N 2.640 123.231 120.570 0.034 0.000 2.448 126 I HA 0.407 4.577 4.170 0.000 0.000 0.281 126 I C -2.702 173.386 176.117 -0.050 0.000 1.027 126 I CA -2.103 59.103 61.300 -0.157 0.000 1.111 126 I CB 1.862 39.807 38.000 -0.091 0.000 1.236 126 I HN 0.338 nan 8.210 nan 0.000 0.452 127 P HA 0.018 nan 4.420 nan 0.000 0.264 127 P C 0.049 177.397 177.300 0.081 0.000 1.183 127 P CA 0.170 63.342 63.100 0.119 0.000 0.763 127 P CB 1.238 32.978 31.700 0.067 0.000 0.807 128 K N 2.209 122.675 120.400 0.112 0.000 2.323 128 K HA 0.060 4.380 4.320 0.000 0.000 0.232 128 K C 0.460 177.092 176.600 0.054 0.000 1.068 128 K CA 0.398 56.724 56.287 0.065 0.000 0.892 128 K CB 0.205 32.745 32.500 0.066 0.000 1.207 128 K HN 0.267 nan 8.250 nan 0.000 0.456 129 D N 0.353 120.790 120.400 0.061 0.000 2.433 129 D HA 0.086 4.726 4.640 0.000 0.000 0.211 129 D C -0.507 175.826 176.300 0.056 0.000 1.114 129 D CA 0.225 54.254 54.000 0.048 0.000 0.837 129 D CB 1.272 42.095 40.800 0.038 0.000 0.984 129 D HN 0.231 nan 8.370 nan 0.000 0.505 130 S N -0.603 115.144 115.700 0.079 0.000 2.537 130 S HA 0.514 4.984 4.470 0.000 0.000 0.271 130 S C -0.908 173.773 174.600 0.135 0.000 1.148 130 S CA -0.820 57.430 58.200 0.084 0.000 0.868 130 S CB 2.212 65.450 63.200 0.062 0.000 1.115 130 S HN -0.190 nan 8.310 nan 0.000 0.461 131 V N 3.071 123.062 119.914 0.129 0.000 2.435 131 V HA 0.490 4.610 4.120 0.000 0.000 0.290 131 V C 0.083 176.246 176.094 0.115 0.000 1.030 131 V CA -0.784 61.631 62.300 0.193 0.000 0.881 131 V CB 1.254 33.174 31.823 0.162 0.000 0.983 131 V HN 0.891 nan 8.190 nan 0.000 0.445 132 I N 2.887 123.501 120.570 0.073 0.000 2.662 132 I HA 0.349 4.519 4.170 0.000 0.000 0.291 132 I C 1.258 177.387 176.117 0.021 0.000 1.046 132 I CA -0.068 61.224 61.300 -0.014 0.000 1.361 132 I CB 1.148 39.066 38.000 -0.136 0.000 1.429 132 I HN 0.772 nan 8.210 nan 0.000 0.558 133 G N 4.876 113.677 108.800 0.002 0.000 2.343 133 G HA2 0.217 4.177 3.960 0.000 0.000 0.254 133 G HA3 0.217 4.177 3.960 0.000 0.000 0.254 133 G C 0.965 175.870 174.900 0.007 0.000 1.277 133 G CA -0.433 44.672 45.100 0.010 0.000 0.909 133 G HN 0.705 nan 8.290 nan 0.000 0.502 134 L N 2.456 123.698 121.223 0.032 0.000 2.103 134 L HA -0.249 4.091 4.340 0.000 0.000 0.215 134 L C 3.036 179.913 176.870 0.012 0.000 1.080 134 L CA 1.936 56.799 54.840 0.038 0.000 0.764 134 L CB -0.389 41.700 42.059 0.050 0.000 0.890 134 L HN 0.704 nan 8.230 nan 0.000 0.435 135 S N -1.470 114.228 115.700 -0.004 0.000 2.561 135 S HA -0.036 4.434 4.470 0.000 0.000 0.225 135 S C 1.804 176.378 174.600 -0.043 0.000 0.977 135 S CA 0.135 58.324 58.200 -0.019 0.000 0.926 135 S CB -0.045 63.142 63.200 -0.022 0.000 0.769 135 S HN 0.299 nan 8.310 nan 0.000 0.533 136 K N 1.839 122.207 120.400 -0.053 0.000 2.062 136 K HA 0.199 4.519 4.320 0.000 0.000 0.205 136 K C 1.988 178.540 176.600 -0.081 0.000 1.051 136 K CA 0.939 57.171 56.287 -0.091 0.000 0.941 136 K CB -0.747 31.698 32.500 -0.091 0.000 0.719 136 K HN 0.450 nan 8.250 nan 0.000 0.440 137 I N 2.123 122.664 120.570 -0.049 0.000 2.118 137 I HA -0.370 3.800 4.170 0.000 0.000 0.241 137 I C 2.102 178.218 176.117 -0.002 0.000 1.070 137 I CA 1.371 62.657 61.300 -0.022 0.000 1.327 137 I CB -0.560 37.441 38.000 0.002 0.000 1.034 137 I HN 0.256 nan 8.210 nan 0.000 0.405 138 N N 0.921 119.619 118.700 -0.003 0.000 2.036 138 N HA -0.218 4.522 4.740 0.000 0.000 0.195 138 N C 1.962 177.464 175.510 -0.013 0.000 1.037 138 N CA 1.533 54.584 53.050 0.001 0.000 0.855 138 N CB -0.355 38.130 38.487 -0.004 0.000 1.033 138 N HN 0.418 nan 8.380 nan 0.000 0.423 139 R N 0.724 121.193 120.500 -0.052 0.000 2.105 139 R HA -0.029 4.311 4.340 0.000 0.000 0.239 139 R C 2.311 178.548 176.300 -0.105 0.000 1.135 139 R CA 0.876 56.921 56.100 -0.092 0.000 0.967 139 R CB -0.309 29.901 30.300 -0.151 0.000 0.861 139 R HN 0.328 nan 8.270 nan 0.000 0.442 140 I N 0.053 120.566 120.570 -0.095 0.000 2.353 140 I HA -0.201 3.969 4.170 0.000 0.000 0.248 140 I C 2.268 178.479 176.117 0.156 0.000 1.119 140 I CA 0.778 62.059 61.300 -0.033 0.000 1.417 140 I CB -0.155 37.861 38.000 0.026 0.000 1.078 140 I HN -0.056 nan 8.210 nan 0.000 0.421 141 V N 0.378 120.367 119.914 0.125 0.000 2.261 141 V HA -0.279 3.841 4.120 0.000 0.000 0.246 141 V C 2.458 178.626 176.094 0.124 0.000 1.047 141 V CA 1.674 64.065 62.300 0.152 0.000 1.015 141 V CB -0.617 31.262 31.823 0.092 0.000 0.642 141 V HN 0.434 nan 8.190 nan 0.000 0.446 142 Q N -1.223 118.618 119.800 0.067 0.000 2.364 142 Q HA -0.152 4.188 4.340 0.000 0.000 0.209 142 Q C 1.935 177.961 176.000 0.044 0.000 0.977 142 Q CA 1.383 57.211 55.803 0.041 0.000 0.885 142 Q CB -0.420 28.326 28.738 0.014 0.000 0.941 142 Q HN 0.712 nan 8.270 nan 0.000 0.464 143 F N -0.029 119.839 119.950 -0.137 0.000 2.074 143 F HA -0.151 4.376 4.527 0.000 0.000 0.293 143 F C 1.598 177.263 175.800 -0.224 0.000 1.116 143 F CA 1.085 58.929 58.000 -0.259 0.000 1.212 143 F CB -0.499 38.221 39.000 -0.467 0.000 0.998 143 F HN -0.064 nan 8.300 nan 0.000 0.471 144 F N 0.708 120.541 119.950 -0.195 0.000 2.365 144 F HA 0.061 4.588 4.527 0.000 0.000 0.300 144 F C 2.505 178.201 175.800 -0.172 0.000 1.090 144 F CA 0.849 58.680 58.000 -0.282 0.000 1.408 144 F CB -1.433 37.535 39.000 -0.054 0.000 1.060 144 F HN 0.109 nan 8.300 nan 0.000 0.534 145 A N -0.853 122.003 122.820 0.059 0.000 1.969 145 A HA -0.105 4.215 4.320 0.000 0.000 0.218 145 A C 1.531 179.108 177.584 -0.012 0.000 1.169 145 A CA 0.740 52.796 52.037 0.032 0.000 0.635 145 A CB -0.435 18.585 19.000 0.033 0.000 0.810 145 A HN 0.189 nan 8.150 nan 0.000 0.445 146 Q N 0.893 120.654 119.800 -0.065 0.000 3.254 146 Q HA 0.277 4.617 4.340 0.000 0.000 0.315 146 Q C -0.506 175.483 176.000 -0.018 0.000 1.405 146 Q CA 0.423 56.194 55.803 -0.053 0.000 0.966 146 Q CB -0.278 28.416 28.738 -0.074 0.000 1.706 146 Q HN 0.574 nan 8.270 nan 0.000 0.525 147 R N 0.024 120.552 120.500 0.047 0.000 2.733 147 R HA 0.435 4.775 4.340 0.000 0.000 0.272 147 R C -2.887 173.433 176.300 0.032 0.000 1.029 147 R CA -2.094 54.031 56.100 0.043 0.000 0.888 147 R CB 1.250 31.502 30.300 -0.080 0.000 1.251 147 R HN -0.023 nan 8.270 nan 0.000 0.464 148 P HA 0.108 nan 4.420 nan 0.000 0.276 148 P C -0.952 176.303 177.300 -0.075 0.000 1.264 148 P CA 0.037 63.006 63.100 -0.218 0.000 0.769 148 P CB 0.824 32.251 31.700 -0.455 0.000 0.840 149 Q N 1.530 121.335 119.800 0.008 0.000 2.495 149 Q HA 0.646 4.986 4.340 0.000 0.000 0.283 149 Q C -0.997 175.062 176.000 0.098 0.000 1.097 149 Q CA -0.949 54.875 55.803 0.034 0.000 0.836 149 Q CB 2.582 31.339 28.738 0.032 0.000 1.426 149 Q HN 0.070 nan 8.270 nan 0.000 0.459 150 V N 1.624 121.599 119.914 0.102 0.000 2.524 150 V HA 0.102 4.222 4.120 0.000 0.000 0.297 150 V C 0.985 177.152 176.094 0.123 0.000 1.035 150 V CA -0.378 62.020 62.300 0.164 0.000 0.867 150 V CB 1.607 33.519 31.823 0.149 0.000 1.004 150 V HN 0.800 nan 8.190 nan 0.000 0.426 151 Q N 2.572 122.474 119.800 0.169 0.000 2.173 151 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 151 Q C 1.526 177.579 176.000 0.087 0.000 0.989 151 Q CA 2.595 58.481 55.803 0.138 0.000 0.872 151 Q CB 0.315 29.193 28.738 0.234 0.000 0.909 151 Q HN 0.879 nan 8.270 nan 0.000 0.420 152 E N -0.263 119.983 120.200 0.078 0.000 2.106 152 E HA -0.168 4.183 4.350 0.000 0.000 0.192 152 E C 1.839 178.454 176.600 0.025 0.000 0.984 152 E CA 1.110 57.537 56.400 0.046 0.000 0.806 152 E CB -0.131 29.593 29.700 0.039 0.000 0.750 152 E HN 0.253 nan 8.360 nan 0.000 0.458 153 R N 0.395 120.909 120.500 0.024 0.000 2.062 153 R HA -0.079 4.261 4.340 0.000 0.000 0.229 153 R C 2.249 178.528 176.300 -0.035 0.000 1.128 153 R CA 0.872 56.967 56.100 -0.008 0.000 0.960 153 R CB -0.384 29.913 30.300 -0.004 0.000 0.855 153 R HN 0.223 nan 8.270 nan 0.000 0.432 154 L N 1.334 122.551 121.223 -0.010 0.000 2.089 154 L HA -0.192 4.148 4.340 0.000 0.000 0.213 154 L C 1.866 178.720 176.870 -0.026 0.000 1.079 154 L CA 2.222 57.052 54.840 -0.016 0.000 0.758 154 L CB -0.756 41.320 42.059 0.029 0.000 0.891 154 L HN 0.208 nan 8.230 nan 0.000 0.433 155 T N -1.077 113.475 114.554 -0.003 0.000 2.777 155 T HA -0.150 4.201 4.350 0.000 0.000 0.266 155 T C 1.830 176.511 174.700 -0.031 0.000 1.040 155 T CA 1.236 63.337 62.100 0.002 0.000 1.141 155 T CB -0.190 68.691 68.868 0.021 0.000 0.868 155 T HN 0.382 nan 8.240 nan 0.000 0.444 156 Q N 1.362 121.135 119.800 -0.045 0.000 2.030 156 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 156 Q C 2.516 178.445 176.000 -0.118 0.000 0.986 156 Q CA 1.613 57.379 55.803 -0.063 0.000 0.843 156 Q CB -0.471 28.234 28.738 -0.056 0.000 0.904 156 Q HN 0.670 nan 8.270 nan 0.000 0.420 157 Q N 0.093 119.768 119.800 -0.209 0.000 2.045 157 Q HA -0.155 4.186 4.340 0.000 0.000 0.206 157 Q C 2.302 178.069 176.000 -0.387 0.000 0.991 157 Q CA 1.323 56.873 55.803 -0.422 0.000 0.851 157 Q CB -0.311 27.970 28.738 -0.761 0.000 0.911 157 Q HN 0.383 nan 8.270 nan 0.000 0.418 158 I N 0.459 120.887 120.570 -0.237 0.000 2.151 158 I HA -0.309 3.861 4.170 0.000 0.000 0.243 158 I C 2.357 178.484 176.117 0.018 0.000 1.080 158 I CA 0.741 62.043 61.300 0.003 0.000 1.339 158 I CB -0.389 37.658 38.000 0.078 0.000 1.039 158 I HN 0.233 nan 8.210 nan 0.000 0.409 159 L N 1.304 122.515 121.223 -0.021 0.000 1.944 159 L HA -0.250 4.090 4.340 0.000 0.000 0.218 159 L C 2.411 179.286 176.870 0.008 0.000 1.075 159 L CA 1.996 56.831 54.840 -0.009 0.000 0.767 159 L CB -0.722 41.323 42.059 -0.025 0.000 0.890 159 L HN 0.125 nan 8.230 nan 0.000 0.434 160 I N -0.417 120.143 120.570 -0.015 0.000 2.145 160 I HA -0.404 3.766 4.170 0.000 0.000 0.244 160 I C 2.596 178.746 176.117 0.054 0.000 1.075 160 I CA 1.494 62.796 61.300 0.003 0.000 1.332 160 I CB -0.878 37.104 38.000 -0.030 0.000 1.033 160 I HN 0.475 nan 8.210 nan 0.000 0.410 161 A N 1.232 124.111 122.820 0.098 0.000 1.859 161 A HA -0.214 4.106 4.320 0.000 0.000 0.217 161 A C 2.288 179.990 177.584 0.196 0.000 1.198 161 A CA 1.723 53.909 52.037 0.247 0.000 0.629 161 A CB -1.104 18.214 19.000 0.529 0.000 0.830 161 A HN 0.409 nan 8.150 nan 0.000 0.446 162 L N -0.644 120.669 121.223 0.150 0.000 2.187 162 L HA -0.276 4.064 4.340 0.000 0.000 0.213 162 L C 2.898 179.793 176.870 0.043 0.000 1.100 162 L CA 1.491 56.374 54.840 0.071 0.000 0.765 162 L CB -0.528 41.544 42.059 0.022 0.000 0.904 162 L HN 0.537 nan 8.230 nan 0.000 0.437 163 Q N -0.887 118.947 119.800 0.057 0.000 2.046 163 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 163 Q C 2.203 178.235 176.000 0.055 0.000 0.975 163 Q CA 1.919 57.755 55.803 0.055 0.000 0.836 163 Q CB -0.240 28.527 28.738 0.049 0.000 0.896 163 Q HN 0.488 nan 8.270 nan 0.000 0.428 164 T N 2.034 116.626 114.554 0.064 0.000 2.595 164 T HA -0.147 4.203 4.350 0.000 0.000 0.264 164 T C 1.992 176.732 174.700 0.066 0.000 1.058 164 T CA 1.182 63.319 62.100 0.062 0.000 1.166 164 T CB -0.451 68.460 68.868 0.073 0.000 0.863 164 T HN 0.153 nan 8.240 nan 0.000 0.415 165 L N 0.331 121.608 121.223 0.090 0.000 2.043 165 L HA -0.089 4.251 4.340 0.000 0.000 0.212 165 L C 2.514 179.408 176.870 0.041 0.000 1.075 165 L CA 1.236 56.124 54.840 0.081 0.000 0.752 165 L CB -0.637 41.489 42.059 0.112 0.000 0.891 165 L HN 0.224 nan 8.230 nan 0.000 0.432 166 L N -0.601 120.635 121.223 0.021 0.000 2.313 166 L HA 0.043 4.383 4.340 0.000 0.000 0.214 166 L C 1.528 178.428 176.870 0.050 0.000 1.119 166 L CA 0.714 55.561 54.840 0.012 0.000 0.809 166 L CB -0.441 41.603 42.059 -0.025 0.000 0.933 166 L HN 0.520 nan 8.230 nan 0.000 0.449 167 G N 0.223 109.053 108.800 0.049 0.000 2.147 167 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 167 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 167 G C 0.161 175.094 174.900 0.055 0.000 1.005 167 G CA 0.403 45.532 45.100 0.048 0.000 0.713 167 G HN 0.325 nan 8.290 nan 0.000 0.515 168 T N -1.029 113.567 114.554 0.069 0.000 2.841 168 T HA 0.549 4.899 4.350 0.000 0.000 0.296 168 T C 0.668 175.415 174.700 0.079 0.000 1.166 168 T CA -0.515 61.631 62.100 0.076 0.000 1.007 168 T CB 1.524 70.459 68.868 0.112 0.000 1.253 168 T HN -0.010 nan 8.240 nan 0.000 0.511 169 N N 0.738 119.481 118.700 0.070 0.000 2.368 169 N HA 0.022 4.762 4.740 0.000 0.000 0.178 169 N C -0.007 175.573 175.510 0.117 0.000 1.076 169 N CA 0.117 53.210 53.050 0.071 0.000 0.889 169 N CB 0.114 38.627 38.487 0.043 0.000 1.040 169 N HN 0.400 nan 8.380 nan 0.000 0.463 170 N N 1.871 120.644 118.700 0.122 0.000 2.736 170 N HA 0.033 4.774 4.740 0.000 0.000 0.307 170 N C -0.709 175.081 175.510 0.467 0.000 1.212 170 N CA 0.361 53.518 53.050 0.178 0.000 1.158 170 N CB 0.085 38.571 38.487 -0.001 0.000 1.460 170 N HN -0.035 nan 8.380 nan 0.000 0.514 171 V N -0.227 119.937 119.914 0.418 0.000 2.841 171 V HA 0.796 4.916 4.120 0.000 0.000 0.310 171 V C -0.371 175.632 176.094 -0.152 0.000 1.090 171 V CA -1.207 61.211 62.300 0.195 0.000 0.930 171 V CB 2.063 33.952 31.823 0.111 0.000 1.014 171 V HN 0.349 nan 8.190 nan 0.000 0.425 172 A N 3.407 125.867 122.820 -0.599 0.000 2.375 172 A HA 0.885 5.205 4.320 0.000 0.000 0.295 172 A C -1.152 176.169 177.584 -0.439 0.000 1.066 172 A CA -0.508 51.010 52.037 -0.865 0.000 0.722 172 A CB 1.718 19.394 19.000 -2.207 0.000 1.206 172 A HN 0.691 nan 8.150 nan 0.000 0.435 173 V N 1.203 121.013 119.914 -0.172 0.000 2.667 173 V HA 0.831 4.951 4.120 0.000 0.000 0.308 173 V C 0.288 176.458 176.094 0.127 0.000 1.048 173 V CA -0.405 61.908 62.300 0.022 0.000 0.928 173 V CB 2.004 33.836 31.823 0.014 0.000 1.004 173 V HN 0.958 nan 8.190 nan 0.000 0.444 174 S N 4.295 120.100 115.700 0.175 0.000 2.609 174 S HA 0.576 5.046 4.470 0.000 0.000 0.250 174 S C -0.997 173.649 174.600 0.077 0.000 1.112 174 S CA -0.459 57.831 58.200 0.151 0.000 1.102 174 S CB 0.188 63.508 63.200 0.201 0.000 1.124 174 S HN 0.525 nan 8.310 nan 0.000 0.460 175 I N 3.338 123.945 120.570 0.062 0.000 2.385 175 I HA 0.472 4.642 4.170 0.000 0.000 0.294 175 I C -0.059 176.082 176.117 0.040 0.000 0.988 175 I CA -0.627 60.702 61.300 0.049 0.000 1.265 175 I CB 1.350 39.383 38.000 0.055 0.000 1.388 175 I HN 0.497 nan 8.210 nan 0.000 0.480 176 D N 4.690 125.108 120.400 0.030 0.000 2.498 176 D HA 0.768 5.408 4.640 0.000 0.000 0.247 176 D C -1.273 175.051 176.300 0.040 0.000 1.070 176 D CA -0.122 53.893 54.000 0.023 0.000 0.842 176 D CB 2.540 43.338 40.800 -0.004 0.000 1.361 176 D HN 0.695 nan 8.370 nan 0.000 0.484 177 A N 2.020 124.878 122.820 0.064 0.000 2.586 177 A HA 0.514 4.835 4.320 0.000 0.000 0.291 177 A C -1.767 175.893 177.584 0.128 0.000 1.062 177 A CA -0.553 51.535 52.037 0.085 0.000 0.666 177 A CB 1.332 20.384 19.000 0.086 0.000 1.281 177 A HN 0.255 nan 8.150 nan 0.000 0.421 178 V N 2.532 122.502 119.914 0.095 0.000 2.378 178 V HA 0.352 4.473 4.120 0.000 0.000 0.288 178 V C -0.570 175.561 176.094 0.063 0.000 1.016 178 V CA -0.353 61.968 62.300 0.035 0.000 0.840 178 V CB 1.073 32.822 31.823 -0.124 0.000 0.994 178 V HN 0.841 nan 8.190 nan 0.000 0.431 179 H N 5.418 124.421 119.070 -0.113 0.000 2.705 179 H HA 0.170 4.726 4.556 0.000 0.000 0.291 179 H C -0.075 175.181 175.328 -0.121 0.000 1.085 179 H CA -0.259 55.763 56.048 -0.043 0.000 1.357 179 H CB 1.096 30.860 29.762 0.004 0.000 1.419 179 H HN 0.643 nan 8.280 nan 0.000 0.462 180 Y N 1.592 121.950 120.300 0.097 0.000 2.483 180 Y HA -0.223 4.327 4.550 0.000 0.000 0.291 180 Y C 2.589 178.505 175.900 0.026 0.000 1.143 180 Y CA 1.120 59.250 58.100 0.049 0.000 1.289 180 Y CB 0.219 38.696 38.460 0.028 0.000 0.983 180 Y HN 0.584 nan 8.280 nan 0.000 0.556 181 S N -2.038 113.739 115.700 0.129 0.000 2.607 181 S HA -0.003 4.467 4.470 0.000 0.000 0.224 181 S C 1.231 175.799 174.600 -0.054 0.000 0.969 181 S CA 0.763 58.954 58.200 -0.015 0.000 0.927 181 S CB -0.390 62.815 63.200 0.008 0.000 0.772 181 S HN 0.158 nan 8.310 nan 0.000 0.533 182 V N -0.018 119.890 119.914 -0.010 0.000 3.548 182 V HA 0.340 4.460 4.120 0.000 0.000 0.279 182 V C 1.909 177.962 176.094 -0.069 0.000 1.446 182 V CA 0.397 62.670 62.300 -0.046 0.000 1.023 182 V CB 0.455 32.245 31.823 -0.056 0.000 0.820 182 V HN 0.456 nan 8.190 nan 0.000 0.438 183 K N 1.086 121.435 120.400 -0.086 0.000 2.325 183 K HA 0.292 4.612 4.320 0.000 0.000 0.203 183 K C 1.696 178.285 176.600 -0.019 0.000 1.128 183 K CA 0.994 57.217 56.287 -0.107 0.000 0.931 183 K CB 0.365 32.686 32.500 -0.299 0.000 1.125 183 K HN 0.281 nan 8.250 nan 0.000 0.487 184 A N 1.387 124.242 122.820 0.059 0.000 2.345 184 A HA 0.194 4.515 4.320 0.000 0.000 0.225 184 A C 0.442 178.054 177.584 0.047 0.000 1.243 184 A CA -0.223 51.873 52.037 0.098 0.000 0.875 184 A CB 0.067 19.190 19.000 0.205 0.000 0.929 184 A HN 0.215 nan 8.150 nan 0.000 0.502 185 R N -2.524 117.982 120.500 0.009 0.000 2.716 185 R HA 0.474 4.814 4.340 0.000 0.000 0.271 185 R C 0.709 176.984 176.300 -0.041 0.000 1.028 185 R CA 0.278 56.367 56.100 -0.020 0.000 0.883 185 R CB 0.567 30.840 30.300 -0.045 0.000 1.250 185 R HN 0.863 nan 8.270 nan 0.000 0.465 186 G N 2.525 111.303 108.800 -0.036 0.000 2.601 186 G HA2 -0.376 3.584 3.960 0.000 0.000 0.306 186 G HA3 -0.376 3.584 3.960 0.000 0.000 0.306 186 G C 0.876 175.764 174.900 -0.020 0.000 1.172 186 G CA 0.620 45.703 45.100 -0.030 0.000 0.966 186 G HN 0.574 nan 8.290 nan 0.000 0.542 187 I N 2.091 122.646 120.570 -0.025 0.000 2.676 187 I HA 0.057 4.228 4.170 0.000 0.000 0.259 187 I C 1.417 177.520 176.117 -0.023 0.000 1.194 187 I CA 1.199 62.486 61.300 -0.022 0.000 1.473 187 I CB -0.322 37.661 38.000 -0.028 0.000 1.096 187 I HN 0.499 nan 8.210 nan 0.000 0.443 188 R N 1.543 122.028 120.500 -0.026 0.000 3.205 188 R HA -0.186 4.154 4.340 0.000 0.000 0.249 188 R C -0.416 175.868 176.300 -0.028 0.000 0.937 188 R CA 0.260 56.347 56.100 -0.022 0.000 0.641 188 R CB -2.002 28.292 30.300 -0.009 0.000 1.114 188 R HN 0.327 nan 8.270 nan 0.000 0.451 189 D N 0.253 120.628 120.400 -0.042 0.000 2.365 189 D HA 0.282 4.922 4.640 0.000 0.000 0.237 189 D C 0.927 177.194 176.300 -0.055 0.000 1.190 189 D CA 0.405 54.378 54.000 -0.044 0.000 0.867 189 D CB 1.013 41.782 40.800 -0.051 0.000 1.050 189 D HN 0.421 nan 8.370 nan 0.000 0.491 190 A N 2.838 125.635 122.820 -0.040 0.000 2.206 190 A HA -0.039 4.281 4.320 0.000 0.000 0.211 190 A C 1.637 179.195 177.584 -0.044 0.000 1.158 190 A CA 1.118 53.131 52.037 -0.041 0.000 0.761 190 A CB -0.021 18.969 19.000 -0.016 0.000 0.801 190 A HN 0.603 nan 8.150 nan 0.000 0.473 191 T N -3.158 111.371 114.554 -0.042 0.000 2.975 191 T HA 0.188 4.538 4.350 0.000 0.000 0.257 191 T C 0.948 175.623 174.700 -0.042 0.000 1.003 191 T CA 0.530 62.609 62.100 -0.035 0.000 0.932 191 T CB -0.591 68.264 68.868 -0.021 0.000 1.087 191 T HN 0.483 nan 8.240 nan 0.000 0.512 192 S N 1.397 117.065 115.700 -0.053 0.000 2.585 192 S HA 0.705 5.175 4.470 0.000 0.000 0.273 192 S C -0.073 174.490 174.600 -0.061 0.000 1.339 192 S CA -0.308 57.858 58.200 -0.056 0.000 1.028 192 S CB 0.928 64.090 63.200 -0.064 0.000 0.906 192 S HN 1.030 nan 8.310 nan 0.000 0.528 193 A N 1.788 124.577 122.820 -0.051 0.000 2.547 193 A HA 0.665 4.985 4.320 0.000 0.000 0.297 193 A C -0.395 177.167 177.584 -0.037 0.000 1.056 193 A CA -0.895 51.120 52.037 -0.036 0.000 0.688 193 A CB 1.386 20.373 19.000 -0.022 0.000 1.282 193 A HN 0.813 nan 8.150 nan 0.000 0.400 194 T N 2.336 116.876 114.554 -0.024 0.000 2.767 194 T HA 0.592 4.942 4.350 0.000 0.000 0.284 194 T C -0.236 174.472 174.700 0.013 0.000 0.973 194 T CA -0.111 61.972 62.100 -0.028 0.000 0.996 194 T CB 1.006 69.826 68.868 -0.080 0.000 0.927 194 T HN 0.614 nan 8.240 nan 0.000 0.456 195 T N 3.103 117.658 114.554 0.002 0.000 2.772 195 T HA 0.586 4.936 4.350 0.000 0.000 0.288 195 T C 0.389 175.102 174.700 0.021 0.000 0.994 195 T CA -0.931 61.175 62.100 0.012 0.000 0.951 195 T CB 0.832 69.698 68.868 -0.004 0.000 0.933 195 T HN 0.719 nan 8.240 nan 0.000 0.447 196 T N -0.185 114.392 114.554 0.037 0.000 2.912 196 T HA 0.862 5.212 4.350 0.000 0.000 0.288 196 T C -0.132 174.601 174.700 0.054 0.000 1.030 196 T CA -0.884 61.241 62.100 0.042 0.000 1.020 196 T CB 1.927 70.823 68.868 0.047 0.000 1.056 196 T HN 0.674 nan 8.240 nan 0.000 0.480 197 T N -1.486 113.102 114.554 0.057 0.000 2.894 197 T HA 0.690 5.041 4.350 0.000 0.000 0.309 197 T C -1.131 173.598 174.700 0.048 0.000 1.208 197 T CA -0.802 61.345 62.100 0.078 0.000 1.016 197 T CB 1.704 70.649 68.868 0.127 0.000 1.192 197 T HN 0.628 nan 8.240 nan 0.000 0.491 198 S N 1.794 117.509 115.700 0.026 0.000 2.779 198 S HA 0.564 5.034 4.470 0.000 0.000 0.293 198 S C -0.783 173.784 174.600 -0.055 0.000 1.150 198 S CA -0.744 57.452 58.200 -0.007 0.000 1.057 198 S CB 0.414 63.605 63.200 -0.015 0.000 1.021 198 S HN 0.687 nan 8.310 nan 0.000 0.485 199 L N 2.640 123.842 121.223 -0.034 0.000 2.307 199 L HA 0.863 5.203 4.340 0.000 0.000 0.284 199 L C 0.696 177.575 176.870 0.015 0.000 1.023 199 L CA -0.535 54.275 54.840 -0.050 0.000 0.810 199 L CB 1.700 43.763 42.059 0.007 0.000 1.231 199 L HN 0.725 nan 8.230 nan 0.000 0.423 200 G N 0.406 109.242 108.800 0.060 0.000 2.714 200 G HA2 0.640 4.600 3.960 0.000 0.000 0.292 200 G HA3 0.640 4.600 3.960 0.000 0.000 0.292 200 G C 0.031 175.003 174.900 0.119 0.000 1.308 200 G CA -0.222 44.925 45.100 0.078 0.000 0.964 200 G HN 0.900 nan 8.290 nan 0.000 0.484 201 G N -0.724 108.112 108.800 0.060 0.000 2.578 201 G HA2 -0.274 3.686 3.960 0.000 0.000 0.313 201 G HA3 -0.274 3.686 3.960 0.000 0.000 0.313 201 G C 1.368 176.248 174.900 -0.033 0.000 1.324 201 G CA 0.606 45.714 45.100 0.014 0.000 0.955 201 G HN 1.189 nan 8.290 nan 0.000 0.541 202 L N -0.995 120.145 121.223 -0.138 0.000 2.137 202 L HA -0.143 4.197 4.340 0.000 0.000 0.213 202 L C 2.779 179.531 176.870 -0.196 0.000 1.085 202 L CA 1.847 56.562 54.840 -0.209 0.000 0.760 202 L CB -0.466 41.395 42.059 -0.330 0.000 0.893 202 L HN 0.429 nan 8.230 nan 0.000 0.434 203 F N -0.185 119.727 119.950 -0.064 0.000 2.583 203 F HA -0.169 4.358 4.527 0.000 0.000 0.297 203 F C 2.322 178.082 175.800 -0.068 0.000 1.131 203 F CA 1.202 59.145 58.000 -0.095 0.000 1.467 203 F CB -0.416 38.457 39.000 -0.212 0.000 1.097 203 F HN 0.080 nan 8.300 nan 0.000 0.586 204 K N -0.688 119.765 120.400 0.088 0.000 2.380 204 K HA 0.002 4.322 4.320 0.000 0.000 0.200 204 K C 2.194 178.801 176.600 0.012 0.000 1.201 204 K CA 0.857 57.175 56.287 0.051 0.000 0.916 204 K CB 0.043 32.569 32.500 0.042 0.000 1.187 204 K HN 0.116 nan 8.250 nan 0.000 0.498 205 S N -0.265 115.428 115.700 -0.010 0.000 2.439 205 S HA 0.039 4.509 4.470 0.000 0.000 0.224 205 S C 1.023 175.598 174.600 -0.043 0.000 1.029 205 S CA 0.072 58.257 58.200 -0.026 0.000 0.946 205 S CB 0.098 63.281 63.200 -0.029 0.000 0.797 205 S HN 0.096 nan 8.310 nan 0.000 0.504 206 S N 1.525 117.189 115.700 -0.059 0.000 2.416 206 S HA 0.275 4.745 4.470 0.000 0.000 0.287 206 S C 0.904 175.459 174.600 -0.076 0.000 1.139 206 S CA -0.560 57.598 58.200 -0.071 0.000 1.058 206 S CB 1.059 64.201 63.200 -0.097 0.000 0.967 206 S HN 0.458 nan 8.310 nan 0.000 0.495 207 Q N 5.285 125.029 119.800 -0.094 0.000 2.077 207 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 207 Q C 1.727 177.616 176.000 -0.185 0.000 0.989 207 Q CA 2.654 58.354 55.803 -0.171 0.000 0.853 207 Q CB -0.471 28.180 28.738 -0.145 0.000 0.907 207 Q HN 0.868 nan 8.270 nan 0.000 0.418 208 N N -1.310 117.340 118.700 -0.084 0.000 2.022 208 N HA -0.146 4.594 4.740 0.000 0.000 0.194 208 N C 1.512 177.037 175.510 0.025 0.000 1.057 208 N CA 2.596 55.634 53.050 -0.020 0.000 0.849 208 N CB -0.820 37.660 38.487 -0.011 0.000 1.044 208 N HN 0.279 nan 8.380 nan 0.000 0.424 209 T N 0.778 115.329 114.554 -0.005 0.000 2.620 209 T HA -0.271 4.079 4.350 0.000 0.000 0.267 209 T C 1.811 176.621 174.700 0.184 0.000 1.044 209 T CA 1.705 63.814 62.100 0.015 0.000 1.161 209 T CB -0.480 68.280 68.868 -0.180 0.000 0.862 209 T HN 0.323 nan 8.240 nan 0.000 0.438 210 R N 0.109 120.693 120.500 0.141 0.000 2.143 210 R HA -0.218 4.122 4.340 0.000 0.000 0.239 210 R C 2.269 178.791 176.300 0.369 0.000 1.126 210 R CA 2.362 58.607 56.100 0.243 0.000 0.927 210 R CB -0.580 29.762 30.300 0.071 0.000 0.860 210 R HN 0.659 nan 8.270 nan 0.000 0.433 211 H N -0.579 118.599 119.070 0.181 0.000 2.353 211 H HA -0.096 4.460 4.556 0.000 0.000 0.300 211 H C 2.211 177.633 175.328 0.157 0.000 1.090 211 H CA 1.299 57.434 56.048 0.146 0.000 1.327 211 H CB 0.036 29.851 29.762 0.089 0.000 1.383 211 H HN 0.471 nan 8.280 nan 0.000 0.508 212 E N 0.197 120.577 120.200 0.299 0.000 2.114 212 E HA -0.235 4.115 4.350 0.000 0.000 0.199 212 E C 1.825 178.582 176.600 0.260 0.000 1.008 212 E CA 1.349 57.889 56.400 0.232 0.000 0.810 212 E CB -0.126 29.698 29.700 0.208 0.000 0.739 212 E HN 0.374 nan 8.360 nan 0.000 0.456 213 F N 1.078 121.148 119.950 0.200 0.000 2.053 213 F HA -0.124 4.403 4.527 0.000 0.000 0.292 213 F C 1.977 177.826 175.800 0.080 0.000 1.125 213 F CA 1.220 59.308 58.000 0.147 0.000 1.193 213 F CB -0.426 38.660 39.000 0.143 0.000 0.996 213 F HN -0.123 nan 8.300 nan 0.000 0.470 214 L N 0.502 121.759 121.223 0.056 0.000 2.043 214 L HA -0.272 4.068 4.340 0.000 0.000 0.212 214 L C 2.755 179.522 176.870 -0.171 0.000 1.075 214 L CA 1.889 56.657 54.840 -0.120 0.000 0.752 214 L CB -0.878 41.263 42.059 0.135 0.000 0.891 214 L HN 0.214 nan 8.230 nan 0.000 0.432 215 R N 0.549 121.012 120.500 -0.062 0.000 2.096 215 R HA -0.147 4.194 4.340 0.000 0.000 0.235 215 R C 1.965 178.219 176.300 -0.078 0.000 1.127 215 R CA 1.386 57.449 56.100 -0.062 0.000 0.968 215 R CB -0.150 30.151 30.300 0.002 0.000 0.861 215 R HN 0.360 nan 8.270 nan 0.000 0.440 216 A N 0.588 123.359 122.820 -0.082 0.000 2.259 216 A HA 0.195 4.515 4.320 0.000 0.000 0.208 216 A C 0.497 177.981 177.584 -0.167 0.000 1.201 216 A CA -0.140 51.909 52.037 0.020 0.000 0.824 216 A CB 0.154 19.186 19.000 0.053 0.000 0.838 216 A HN 0.093 nan 8.150 nan 0.000 0.485 217 V N -0.312 119.372 119.914 -0.384 0.000 3.036 217 V HA 0.405 4.525 4.120 0.000 0.000 0.308 217 V C 0.898 176.665 176.094 -0.545 0.000 1.070 217 V CA -0.973 61.056 62.300 -0.452 0.000 1.056 217 V CB 0.760 32.312 31.823 -0.453 0.000 1.084 217 V HN 0.616 nan 8.190 nan 0.000 0.471 218 R N 2.266 122.524 120.500 -0.403 0.000 2.496 218 R HA -0.139 4.202 4.340 0.000 0.000 0.326 218 R C -1.178 174.844 176.300 -0.464 0.000 1.032 218 R CA 0.408 56.314 56.100 -0.322 0.000 0.827 218 R CB -1.566 28.597 30.300 -0.230 0.000 2.368 218 R HN 0.965 nan 8.270 nan 0.000 0.490 219 H N 1.983 121.046 119.070 -0.013 0.000 2.821 219 H HA 0.435 4.991 4.556 0.000 0.000 0.373 219 H C -0.498 174.867 175.328 0.062 0.000 1.165 219 H CA -0.548 55.513 56.048 0.023 0.000 1.154 219 H CB 1.753 31.519 29.762 0.008 0.000 1.765 219 H HN 0.399 nan 8.280 nan 0.000 0.549 220 H N 2.633 121.784 119.070 0.135 0.000 2.589 220 H HA 0.218 4.775 4.556 0.000 0.000 0.335 220 H C -0.139 175.219 175.328 0.049 0.000 1.019 220 H CA -0.428 55.660 56.048 0.066 0.000 1.213 220 H CB 0.372 30.160 29.762 0.044 0.000 1.472 220 H HN 0.764 nan 8.280 nan 0.000 0.508 221 N N 0.000 118.867 118.700 0.279 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.162 53.050 0.186 0.000 0.885 221 N CB 0.000 38.629 38.487 0.236 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667