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 1mld_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVAVLGASG GIGQPLSLLL KNSPLVSRLT LYDIAHTPGV AADLSHIETR DATA SEQUENCE ATVKGYLGPE QLPDCLKGCD VVVIPAGVPR KPGMTRDDLF NTNATIVATL DATA SEQUENCE TAACAQHCPD AMICIISNPV NSTIPITAEV FKKHGVYNPN KIFGVTTLDI DATA SEQUENCE VRANAFVAEL KGLDPARVSV PVIGGHAGKT IIPLISQCTP KVDFPQDQLS DATA SEQUENCE TLTGRIQEAG TEVVKAKAGA GSATLSMAYA GARFVFSLVD AMNGKEGVVE DATA SEQUENCE CSFVKSQETD CPYFSTPLLL GKKGIEKNLG IGKISPFEEK MIAEAIPELK DATA SEQUENCE ASIKKGEEFV KNM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 K N 1.091 121.511 120.400 0.033 0.000 2.316 2 K HA 0.578 4.898 4.320 -0.000 0.000 0.267 2 K C -1.149 175.477 176.600 0.044 0.000 1.025 2 K CA -0.439 55.871 56.287 0.039 0.000 0.896 2 K CB 1.800 34.320 32.500 0.035 0.000 1.124 2 K HN 0.414 nan 8.250 nan 0.000 0.451 3 V N 2.278 122.224 119.914 0.052 0.000 2.417 3 V HA 0.533 4.652 4.120 -0.000 0.000 0.291 3 V C -0.227 175.904 176.094 0.060 0.000 1.024 3 V CA -0.986 61.347 62.300 0.054 0.000 0.861 3 V CB 1.519 33.377 31.823 0.058 0.000 0.985 3 V HN 0.834 nan 8.190 nan 0.000 0.436 4 A N 4.548 127.403 122.820 0.057 0.000 2.317 4 A HA 0.832 5.152 4.320 -0.000 0.000 0.327 4 A C -0.651 176.977 177.584 0.074 0.000 1.178 4 A CA -0.524 51.552 52.037 0.066 0.000 0.817 4 A CB 1.333 20.357 19.000 0.041 0.000 1.189 4 A HN 0.696 nan 8.150 nan 0.000 0.489 5 V N 3.939 123.909 119.914 0.092 0.000 2.357 5 V HA 0.315 4.435 4.120 -0.000 0.000 0.284 5 V C -0.331 175.843 176.094 0.132 0.000 1.018 5 V CA -0.220 62.133 62.300 0.088 0.000 0.841 5 V CB 0.993 32.858 31.823 0.070 0.000 0.991 5 V HN 0.721 nan 8.190 nan 0.000 0.437 6 L N 4.699 126.001 121.223 0.132 0.000 2.262 6 L HA 0.737 5.077 4.340 -0.000 0.000 0.288 6 L C 0.924 177.888 176.870 0.157 0.000 1.035 6 L CA -0.260 54.706 54.840 0.210 0.000 0.820 6 L CB 1.084 43.236 42.059 0.156 0.000 1.204 6 L HN 0.937 nan 8.230 nan 0.000 0.424 7 G N 2.311 111.200 108.800 0.147 0.000 2.580 7 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.204 7 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.204 7 G C 0.492 175.414 174.900 0.037 0.000 1.107 7 G CA -0.069 45.069 45.100 0.064 0.000 0.881 7 G HN 0.805 nan 8.290 nan 0.000 0.497 8 A N -0.439 122.398 122.820 0.029 0.000 2.178 8 A HA 0.509 4.829 4.320 -0.000 0.000 0.211 8 A C 2.299 179.891 177.584 0.014 0.000 1.157 8 A CA 2.016 54.070 52.037 0.028 0.000 0.780 8 A CB -0.038 18.987 19.000 0.042 0.000 0.828 8 A HN 0.961 nan 8.150 nan 0.000 0.476 9 S N -0.037 115.668 115.700 0.009 0.000 2.501 9 S HA 0.202 4.672 4.470 -0.000 0.000 0.220 9 S C 1.393 176.003 174.600 0.016 0.000 0.997 9 S CA 0.222 58.437 58.200 0.024 0.000 0.919 9 S CB -0.133 63.111 63.200 0.073 0.000 0.778 9 S HN 0.715 nan 8.310 nan 0.000 0.523 10 G N 0.857 109.666 108.800 0.014 0.000 2.590 10 G HA2 0.357 4.317 3.960 -0.000 0.000 0.276 10 G HA3 0.357 4.317 3.960 -0.000 0.000 0.276 10 G C 1.124 176.024 174.900 -0.000 0.000 1.337 10 G CA -0.052 45.053 45.100 0.009 0.000 1.030 10 G HN 0.318 nan 8.290 nan 0.000 0.534 11 G N -0.891 107.908 108.800 -0.002 0.000 2.402 11 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 11 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 11 G C 1.696 176.596 174.900 -0.001 0.000 1.162 11 G CA 0.940 46.038 45.100 -0.004 0.000 0.777 11 G HN 0.473 nan 8.290 nan 0.000 0.539 12 I N 1.096 121.666 120.570 -0.001 0.000 2.233 12 I HA 0.009 4.179 4.170 -0.000 0.000 0.243 12 I C 3.113 179.231 176.117 0.001 0.000 1.093 12 I CA 0.818 62.117 61.300 -0.002 0.000 1.380 12 I CB -0.531 37.463 38.000 -0.009 0.000 1.067 12 I HN 0.222 nan 8.210 nan 0.000 0.413 13 G N 0.238 109.040 108.800 0.004 0.000 2.469 13 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 13 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 13 G C 1.599 176.505 174.900 0.010 0.000 1.150 13 G CA 0.698 45.804 45.100 0.010 0.000 0.763 13 G HN 0.399 nan 8.290 nan 0.000 0.561 14 Q N 0.145 119.948 119.800 0.005 0.000 2.020 14 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 14 Q C 0.151 176.157 176.000 0.010 0.000 0.974 14 Q CA 1.467 57.273 55.803 0.004 0.000 0.829 14 Q CB -0.541 28.193 28.738 -0.005 0.000 0.894 14 Q HN 0.447 nan 8.270 nan 0.000 0.433 15 P HA -0.155 nan 4.420 nan 0.000 0.219 15 P C 1.519 178.832 177.300 0.022 0.000 1.150 15 P CA 0.938 64.051 63.100 0.021 0.000 0.814 15 P CB -0.025 31.689 31.700 0.024 0.000 0.787 16 L N 0.466 121.694 121.223 0.008 0.000 2.017 16 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 16 L C 2.345 179.217 176.870 0.004 0.000 1.073 16 L CA 2.115 56.950 54.840 -0.009 0.000 0.745 16 L CB -1.366 40.681 42.059 -0.021 0.000 0.894 16 L HN -0.153 nan 8.230 nan 0.000 0.432 17 S N -0.447 115.263 115.700 0.017 0.000 2.399 17 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 17 S C 1.766 176.390 174.600 0.040 0.000 1.022 17 S CA 1.381 59.599 58.200 0.030 0.000 0.983 17 S CB -0.547 62.670 63.200 0.029 0.000 0.803 17 S HN 0.472 nan 8.310 nan 0.000 0.480 18 L N 1.424 122.670 121.223 0.038 0.000 2.027 18 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 18 L C 1.870 178.783 176.870 0.072 0.000 1.074 18 L CA 1.550 56.418 54.840 0.047 0.000 0.745 18 L CB -0.813 41.270 42.059 0.040 0.000 0.898 18 L HN 0.144 nan 8.230 nan 0.000 0.433 19 L N -0.928 120.342 121.223 0.079 0.000 2.042 19 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 19 L C 2.422 179.419 176.870 0.212 0.000 1.076 19 L CA 1.431 56.349 54.840 0.129 0.000 0.749 19 L CB -1.190 40.916 42.059 0.078 0.000 0.893 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 L N -0.624 120.688 121.223 0.148 0.000 2.017 20 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 20 L C 2.522 179.480 176.870 0.147 0.000 1.073 20 L CA 1.571 56.525 54.840 0.190 0.000 0.745 20 L CB -1.160 40.957 42.059 0.096 0.000 0.894 20 L HN 0.242 nan 8.230 nan 0.000 0.432 21 K N 0.009 120.466 120.400 0.095 0.000 2.152 21 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 21 K C 1.713 178.349 176.600 0.060 0.000 1.048 21 K CA 1.359 57.687 56.287 0.068 0.000 0.933 21 K CB -0.282 32.249 32.500 0.052 0.000 0.721 21 K HN 0.268 nan 8.250 nan 0.000 0.447 22 N N -0.116 118.628 118.700 0.073 0.000 2.457 22 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 22 N C -0.098 175.418 175.510 0.010 0.000 1.050 22 N CA 0.363 53.441 53.050 0.047 0.000 0.906 22 N CB -0.038 38.486 38.487 0.061 0.000 0.968 22 N HN 0.108 nan 8.380 nan 0.000 0.445 23 S N 0.956 116.662 115.700 0.010 0.000 2.545 23 S HA 0.242 4.712 4.470 -0.000 0.000 0.275 23 S C -1.671 172.869 174.600 -0.099 0.000 1.299 23 S CA -1.485 56.635 58.200 -0.134 0.000 1.048 23 S CB 1.211 64.243 63.200 -0.281 0.000 0.938 23 S HN -0.032 nan 8.310 nan 0.000 0.496 24 P HA 0.021 nan 4.420 nan 0.000 0.226 24 P C 0.871 178.115 177.300 -0.093 0.000 1.153 24 P CA 0.726 63.773 63.100 -0.090 0.000 0.777 24 P CB 0.014 31.661 31.700 -0.089 0.000 0.794 25 L N -1.854 119.284 121.223 -0.141 0.000 2.465 25 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 25 L C 0.623 177.479 176.870 -0.022 0.000 1.145 25 L CA 0.306 55.089 54.840 -0.094 0.000 0.834 25 L CB -0.303 41.675 42.059 -0.134 0.000 0.944 25 L HN -0.179 nan 8.230 nan 0.000 0.451 26 V N -0.183 119.731 119.914 -0.001 0.000 2.398 26 V HA 0.129 4.249 4.120 -0.000 0.000 0.286 26 V C 0.970 177.078 176.094 0.024 0.000 1.026 26 V CA 0.166 62.489 62.300 0.037 0.000 0.868 26 V CB 1.713 33.582 31.823 0.076 0.000 0.982 26 V HN 0.257 nan 8.190 nan 0.000 0.443 27 S N 3.977 119.692 115.700 0.026 0.000 2.499 27 S HA 0.276 4.746 4.470 -0.000 0.000 0.225 27 S C 0.776 175.396 174.600 0.033 0.000 1.050 27 S CA -0.157 58.057 58.200 0.023 0.000 0.928 27 S CB 0.431 63.642 63.200 0.018 0.000 0.803 27 S HN 0.584 nan 8.310 nan 0.000 0.506 28 R N 0.364 120.889 120.500 0.042 0.000 2.548 28 R HA 0.526 4.866 4.340 -0.000 0.000 0.280 28 R C -2.475 173.862 176.300 0.061 0.000 1.061 28 R CA -0.694 55.437 56.100 0.051 0.000 0.915 28 R CB 1.896 32.227 30.300 0.051 0.000 1.210 28 R HN 0.331 nan 8.270 nan 0.000 0.442 29 L N 3.826 125.091 121.223 0.071 0.000 2.343 29 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 29 L C -0.860 176.074 176.870 0.107 0.000 0.996 29 L CA -0.065 54.823 54.840 0.079 0.000 0.831 29 L CB 1.856 43.957 42.059 0.070 0.000 1.232 29 L HN 0.682 nan 8.230 nan 0.000 0.413 30 T N 3.646 118.276 114.554 0.128 0.000 2.771 30 T HA 0.694 5.044 4.350 -0.000 0.000 0.281 30 T C -0.239 174.587 174.700 0.210 0.000 0.982 30 T CA -0.606 61.621 62.100 0.210 0.000 0.978 30 T CB 0.887 69.861 68.868 0.176 0.000 0.930 30 T HN 0.461 nan 8.240 nan 0.000 0.447 31 L N 3.523 124.902 121.223 0.261 0.000 2.322 31 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 31 L C -0.942 176.103 176.870 0.292 0.000 1.014 31 L CA -1.270 53.691 54.840 0.200 0.000 0.815 31 L CB 1.371 43.493 42.059 0.106 0.000 1.247 31 L HN 0.701 nan 8.230 nan 0.000 0.421 32 Y N 2.838 123.214 120.300 0.126 0.000 2.462 32 Y HA 0.643 5.193 4.550 -0.000 0.000 0.346 32 Y C -0.959 174.983 175.900 0.070 0.000 0.976 32 Y CA -0.486 57.684 58.100 0.117 0.000 1.044 32 Y CB 1.742 40.242 38.460 0.065 0.000 1.230 32 Y HN 0.582 nan 8.280 nan 0.000 0.455 33 D N 3.257 123.114 120.400 -0.906 0.000 2.713 33 D HA 0.205 4.845 4.640 -0.000 0.000 0.306 33 D C 0.253 176.049 176.300 -0.839 0.000 1.299 33 D CA -0.269 53.288 54.000 -0.738 0.000 0.823 33 D CB 1.426 42.072 40.800 -0.256 0.000 1.353 33 D HN 0.659 nan 8.370 nan 0.000 0.447 34 I N -1.407 118.907 120.570 -0.427 0.000 3.728 34 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 34 I C 0.499 176.482 176.117 -0.224 0.000 1.276 34 I CA 0.085 61.233 61.300 -0.254 0.000 1.285 34 I CB 0.271 38.207 38.000 -0.107 0.000 1.038 34 I HN 0.240 nan 8.210 nan 0.000 0.445 35 A N 0.089 122.757 122.820 -0.253 0.000 2.594 35 A HA 0.595 4.915 4.320 -0.000 0.000 0.295 35 A C 0.183 177.575 177.584 -0.320 0.000 1.071 35 A CA -0.303 51.504 52.037 -0.383 0.000 0.685 35 A CB 0.502 19.168 19.000 -0.557 0.000 1.285 35 A HN 0.364 nan 8.150 nan 0.000 0.405 36 H N -0.246 118.780 119.070 -0.073 0.000 3.631 36 H HA -0.222 4.334 4.556 -0.000 0.000 0.202 36 H C 1.535 176.820 175.328 -0.072 0.000 1.029 36 H CA 2.029 58.038 56.048 -0.064 0.000 1.208 36 H CB -2.346 27.384 29.762 -0.054 0.000 1.124 36 H HN 0.862 nan 8.280 nan 0.000 0.329 37 T N -0.021 114.520 114.554 -0.023 0.000 2.746 37 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 37 T C -0.520 174.153 174.700 -0.046 0.000 1.039 37 T CA 1.566 63.643 62.100 -0.039 0.000 1.142 37 T CB -0.917 67.902 68.868 -0.082 0.000 0.866 37 T HN 0.377 nan 8.240 nan 0.000 0.444 38 P HA -0.094 nan 4.420 nan 0.000 0.217 38 P C 1.826 179.095 177.300 -0.053 0.000 1.148 38 P CA 1.501 64.561 63.100 -0.067 0.000 0.828 38 P CB -0.588 31.073 31.700 -0.065 0.000 0.783 39 G N -0.168 108.617 108.800 -0.025 0.000 2.396 39 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.214 39 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.214 39 G C 1.708 176.582 174.900 -0.045 0.000 1.166 39 G CA 0.336 45.420 45.100 -0.028 0.000 0.793 39 G HN 0.154 nan 8.290 nan 0.000 0.533 40 V N 1.589 121.486 119.914 -0.028 0.000 2.358 40 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 40 V C 3.297 179.361 176.094 -0.049 0.000 1.047 40 V CA 1.949 64.230 62.300 -0.033 0.000 1.035 40 V CB -0.690 31.125 31.823 -0.012 0.000 0.658 40 V HN 0.448 nan 8.190 nan 0.000 0.452 41 A N 0.075 122.863 122.820 -0.054 0.000 1.877 41 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 41 A C 2.443 179.966 177.584 -0.101 0.000 1.186 41 A CA 2.043 54.042 52.037 -0.064 0.000 0.620 41 A CB -0.817 18.137 19.000 -0.076 0.000 0.822 41 A HN 0.554 nan 8.150 nan 0.000 0.443 42 A N -0.078 122.666 122.820 -0.127 0.000 1.908 42 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 42 A C 1.936 179.302 177.584 -0.363 0.000 1.181 42 A CA 2.167 54.079 52.037 -0.209 0.000 0.627 42 A CB -0.664 18.240 19.000 -0.160 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.445 43 D N 0.173 120.430 120.400 -0.239 0.000 2.087 43 D HA -0.142 4.498 4.640 -0.000 0.000 0.192 43 D C 1.891 178.104 176.300 -0.144 0.000 0.993 43 D CA 1.492 55.374 54.000 -0.197 0.000 0.828 43 D CB -0.359 40.385 40.800 -0.093 0.000 0.968 43 D HN 0.407 nan 8.370 nan 0.000 0.448 44 L N 0.626 121.798 121.223 -0.085 0.000 2.131 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 44 L C 2.564 179.426 176.870 -0.014 0.000 1.092 44 L CA 1.355 56.177 54.840 -0.030 0.000 0.759 44 L CB -0.575 41.478 42.059 -0.011 0.000 0.903 44 L HN 0.124 nan 8.230 nan 0.000 0.435 45 S N -1.940 113.729 115.700 -0.052 0.000 2.507 45 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 45 S C 1.530 176.221 174.600 0.153 0.000 0.988 45 S CA 0.721 58.935 58.200 0.022 0.000 0.944 45 S CB -0.732 62.472 63.200 0.006 0.000 0.762 45 S HN 0.566 nan 8.310 nan 0.000 0.526 46 H N 0.137 119.209 119.070 0.004 0.000 2.547 46 H HA 0.337 4.893 4.556 -0.000 0.000 0.266 46 H C 0.054 175.386 175.328 0.006 0.000 0.988 46 H CA -0.233 55.817 56.048 0.003 0.000 1.147 46 H CB 0.073 29.837 29.762 0.002 0.000 1.365 46 H HN 0.418 nan 8.280 nan 0.000 0.589 47 I N 2.510 123.150 120.570 0.116 0.000 2.441 47 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 47 I C 0.993 177.141 176.117 0.051 0.000 1.049 47 I CA 0.012 61.353 61.300 0.069 0.000 1.381 47 I CB 1.013 39.045 38.000 0.053 0.000 1.409 47 I HN 0.345 nan 8.210 nan 0.000 0.523 48 E N 4.460 124.681 120.200 0.035 0.000 2.888 48 E HA 0.019 4.369 4.350 -0.000 0.000 0.271 48 E C -0.230 176.380 176.600 0.017 0.000 1.527 48 E CA -0.328 56.084 56.400 0.021 0.000 1.700 48 E CB -0.557 29.150 29.700 0.012 0.000 1.410 48 E HN 0.680 nan 8.360 nan 0.000 0.445 49 T N -3.048 111.518 114.554 0.021 0.000 2.926 49 T HA 0.358 4.708 4.350 -0.000 0.000 0.289 49 T C 0.779 175.488 174.700 0.016 0.000 1.054 49 T CA -1.079 61.030 62.100 0.014 0.000 1.015 49 T CB 2.144 71.021 68.868 0.016 0.000 1.167 49 T HN 0.061 nan 8.240 nan 0.000 0.526 50 R N 0.175 120.680 120.500 0.009 0.000 2.115 50 R HA 0.181 4.521 4.340 -0.000 0.000 0.226 50 R C 1.266 177.577 176.300 0.018 0.000 1.100 50 R CA 0.676 56.782 56.100 0.011 0.000 0.980 50 R CB -0.597 29.705 30.300 0.003 0.000 0.875 50 R HN 0.876 nan 8.270 nan 0.000 0.445 51 A N 1.851 124.684 122.820 0.022 0.000 2.573 51 A HA -0.025 4.295 4.320 -0.000 0.000 0.250 51 A C -0.030 177.575 177.584 0.035 0.000 1.049 51 A CA 0.686 52.741 52.037 0.031 0.000 0.767 51 A CB -0.025 18.998 19.000 0.039 0.000 0.965 51 A HN 0.152 nan 8.150 nan 0.000 0.514 52 T N 2.602 117.178 114.554 0.037 0.000 2.919 52 T HA 0.418 4.768 4.350 -0.000 0.000 0.302 52 T C 0.181 174.908 174.700 0.045 0.000 1.031 52 T CA -0.079 62.044 62.100 0.039 0.000 1.127 52 T CB 0.720 69.612 68.868 0.039 0.000 0.952 52 T HN 0.460 nan 8.240 nan 0.000 0.540 53 V N 4.232 124.168 119.914 0.037 0.000 2.555 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 53 V C -0.153 175.953 176.094 0.019 0.000 1.038 53 V CA -0.790 61.531 62.300 0.035 0.000 0.887 53 V CB 1.797 33.631 31.823 0.018 0.000 0.991 53 V HN 0.757 nan 8.190 nan 0.000 0.434 54 K N 2.437 122.856 120.400 0.032 0.000 2.535 54 K HA 0.654 4.974 4.320 -0.000 0.000 0.250 54 K C -0.181 176.347 176.600 -0.120 0.000 0.948 54 K CA -0.495 55.762 56.287 -0.049 0.000 0.796 54 K CB 2.525 35.042 32.500 0.029 0.000 1.216 54 K HN 0.892 nan 8.250 nan 0.000 0.432 55 G N 1.763 110.395 108.800 -0.281 0.000 2.389 55 G HA2 0.585 4.545 3.960 -0.000 0.000 0.328 55 G HA3 0.585 4.545 3.960 -0.000 0.000 0.328 55 G C -1.401 173.179 174.900 -0.533 0.000 1.133 55 G CA -0.245 44.717 45.100 -0.230 0.000 0.891 55 G HN 0.402 nan 8.290 nan 0.000 0.485 56 Y N 0.111 120.431 120.300 0.033 0.000 2.512 56 Y HA 0.608 5.158 4.550 -0.000 0.000 0.348 56 Y C -0.424 175.471 175.900 -0.009 0.000 0.990 56 Y CA -1.172 56.969 58.100 0.069 0.000 1.033 56 Y CB 2.740 41.311 38.460 0.186 0.000 1.259 56 Y HN 0.395 nan 8.280 nan 0.000 0.461 57 L N 2.367 123.661 121.223 0.118 0.000 2.436 57 L HA 0.819 5.159 4.340 -0.000 0.000 0.268 57 L C -0.159 176.748 176.870 0.060 0.000 0.974 57 L CA 0.044 54.858 54.840 -0.044 0.000 0.826 57 L CB 1.151 43.173 42.059 -0.061 0.000 1.291 57 L HN 0.820 nan 8.230 nan 0.000 0.406 58 G N 5.548 114.370 108.800 0.036 0.000 2.731 58 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 58 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 58 G C -2.542 172.534 174.900 0.294 0.000 1.395 58 G CA -0.305 44.883 45.100 0.146 0.000 0.870 58 G HN 0.496 nan 8.290 nan 0.000 0.591 59 P HA -0.047 nan 4.420 nan 0.000 0.217 59 P C 1.767 179.098 177.300 0.051 0.000 1.150 59 P CA 1.709 64.883 63.100 0.123 0.000 0.832 59 P CB 0.150 31.897 31.700 0.080 0.000 0.787 60 E N 0.369 120.607 120.200 0.063 0.000 2.347 60 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 60 E C 1.466 178.089 176.600 0.038 0.000 1.008 60 E CA 1.181 57.601 56.400 0.032 0.000 0.852 60 E CB -0.974 28.748 29.700 0.037 0.000 0.783 60 E HN 0.372 nan 8.360 nan 0.000 0.505 61 Q N 0.129 119.995 119.800 0.109 0.000 2.425 61 Q HA 0.217 4.557 4.340 -0.000 0.000 0.204 61 Q C 2.221 178.229 176.000 0.015 0.000 0.933 61 Q CA -0.144 55.752 55.803 0.155 0.000 0.939 61 Q CB 0.213 29.148 28.738 0.329 0.000 1.044 61 Q HN 0.269 nan 8.270 nan 0.000 0.513 62 L N 1.075 122.234 121.223 -0.107 0.000 1.990 62 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 62 L C -0.735 175.864 176.870 -0.452 0.000 1.072 62 L CA 1.704 56.296 54.840 -0.414 0.000 0.755 62 L CB -1.027 40.711 42.059 -0.534 0.000 0.889 62 L HN 0.154 nan 8.230 nan 0.000 0.432 63 P HA -0.180 nan 4.420 nan 0.000 0.216 63 P C 0.921 177.943 177.300 -0.464 0.000 1.153 63 P CA 1.523 64.179 63.100 -0.740 0.000 0.858 63 P CB -0.044 31.202 31.700 -0.757 0.000 0.789 64 D N -1.530 118.644 120.400 -0.377 0.000 2.224 64 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 64 D C 1.927 177.840 176.300 -0.644 0.000 0.965 64 D CA 0.725 54.511 54.000 -0.356 0.000 0.852 64 D CB -0.538 40.161 40.800 -0.168 0.000 0.947 64 D HN 0.180 nan 8.370 nan 0.000 0.494 65 C N 0.634 119.363 119.300 -0.952 0.000 2.429 65 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 65 C C 2.635 177.417 174.990 -0.347 0.000 1.262 65 C CA 0.452 58.950 59.018 -0.867 0.000 1.733 65 C CB -1.078 26.317 27.740 -0.574 0.000 2.010 65 C HN 0.276 nan 8.230 nan 0.000 0.483 66 L N -0.122 120.932 121.223 -0.281 0.000 2.446 66 L HA 0.097 4.437 4.340 -0.000 0.000 0.219 66 L C 1.042 177.870 176.870 -0.071 0.000 1.116 66 L CA 0.441 55.200 54.840 -0.135 0.000 0.844 66 L CB -0.462 41.531 42.059 -0.110 0.000 0.970 66 L HN 0.215 nan 8.230 nan 0.000 0.457 67 K N 0.833 121.179 120.400 -0.090 0.000 2.416 67 K HA 0.228 4.548 4.320 -0.000 0.000 0.283 67 K C 1.080 177.676 176.600 -0.008 0.000 1.037 67 K CA 0.717 56.988 56.287 -0.026 0.000 0.995 67 K CB 0.486 32.966 32.500 -0.032 0.000 0.938 67 K HN 0.211 nan 8.250 nan 0.000 0.475 68 G N 2.272 111.080 108.800 0.013 0.000 2.162 68 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 68 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 68 G C 0.240 175.153 174.900 0.022 0.000 0.976 68 G CA -0.181 44.930 45.100 0.018 0.000 0.655 68 G HN 0.655 nan 8.290 nan 0.000 0.533 69 C N 1.253 120.567 119.300 0.022 0.000 2.648 69 C HA 0.345 4.805 4.460 -0.000 0.000 0.419 69 C C 1.671 176.685 174.990 0.040 0.000 1.352 69 C CA 0.180 59.216 59.018 0.030 0.000 1.816 69 C CB 0.520 28.277 27.740 0.029 0.000 2.598 69 C HN 0.501 nan 8.230 nan 0.000 0.598 70 D N 0.975 121.399 120.400 0.040 0.000 2.240 70 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 70 D C 0.169 176.500 176.300 0.053 0.000 0.963 70 D CA 1.182 55.207 54.000 0.041 0.000 0.863 70 D CB 0.329 41.147 40.800 0.031 0.000 0.973 70 D HN 0.362 nan 8.370 nan 0.000 0.501 71 V N 1.330 121.276 119.914 0.053 0.000 2.686 71 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 71 V C -0.361 175.773 176.094 0.066 0.000 1.065 71 V CA -0.833 61.505 62.300 0.063 0.000 0.894 71 V CB 2.862 34.710 31.823 0.041 0.000 1.004 71 V HN -0.267 nan 8.190 nan 0.000 0.424 72 V N 4.967 124.931 119.914 0.083 0.000 2.409 72 V HA 0.559 4.678 4.120 -0.000 0.000 0.291 72 V C -0.366 175.778 176.094 0.083 0.000 1.020 72 V CA -0.629 61.717 62.300 0.077 0.000 0.848 72 V CB 1.961 33.832 31.823 0.081 0.000 0.990 72 V HN 0.629 nan 8.190 nan 0.000 0.430 73 V N 6.014 125.968 119.914 0.068 0.000 2.417 73 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 73 V C -0.159 175.968 176.094 0.054 0.000 1.024 73 V CA -0.439 61.897 62.300 0.061 0.000 0.861 73 V CB 1.808 33.654 31.823 0.038 0.000 0.985 73 V HN 0.710 nan 8.190 nan 0.000 0.436 74 I N 7.224 127.821 120.570 0.046 0.000 2.460 74 I HA 0.310 4.480 4.170 -0.000 0.000 0.277 74 I C -1.744 174.383 176.117 0.017 0.000 1.057 74 I CA -1.468 59.857 61.300 0.041 0.000 1.179 74 I CB 2.207 40.231 38.000 0.040 0.000 1.329 74 I HN 0.480 nan 8.210 nan 0.000 0.478 75 P HA 0.100 nan 4.420 nan 0.000 0.261 75 P C 0.528 177.830 177.300 0.003 0.000 1.268 75 P CA 0.082 63.181 63.100 -0.002 0.000 0.833 75 P CB 0.392 32.090 31.700 -0.005 0.000 1.231 76 A N 0.463 123.295 122.820 0.020 0.000 2.540 76 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 76 A C 0.870 178.453 177.584 -0.002 0.000 1.061 76 A CA 1.040 53.090 52.037 0.021 0.000 0.758 76 A CB -0.786 18.241 19.000 0.046 0.000 0.991 76 A HN 0.412 nan 8.150 nan 0.000 0.502 77 G N -0.376 108.420 108.800 -0.005 0.000 2.339 77 G HA2 0.542 4.502 3.960 -0.000 0.000 0.302 77 G HA3 0.542 4.502 3.960 -0.000 0.000 0.302 77 G C -0.715 174.178 174.900 -0.011 0.000 1.425 77 G CA -0.176 44.913 45.100 -0.019 0.000 0.899 77 G HN 2.058 nan 8.290 nan 0.000 0.619 78 V N -0.721 119.185 119.914 -0.014 0.000 2.509 78 V HA 0.845 4.965 4.120 -0.000 0.000 0.284 78 V C -1.756 174.335 176.094 -0.005 0.000 1.047 78 V CA -1.709 60.588 62.300 -0.006 0.000 0.952 78 V CB 1.201 33.021 31.823 -0.005 0.000 0.988 78 V HN 0.761 nan 8.190 nan 0.000 0.469 79 P HA 0.364 nan 4.420 nan 0.000 0.276 79 P C -0.412 176.890 177.300 0.003 0.000 1.244 79 P CA -0.560 62.541 63.100 0.001 0.000 0.801 79 P CB 0.879 32.580 31.700 0.002 0.000 1.006 80 R N 1.094 121.597 120.500 0.006 0.000 2.738 80 R HA 0.268 4.608 4.340 -0.000 0.000 0.268 80 R C 0.560 176.863 176.300 0.005 0.000 1.062 80 R CA -0.204 55.900 56.100 0.006 0.000 1.158 80 R CB 0.357 30.660 30.300 0.006 0.000 1.046 80 R HN 0.413 nan 8.270 nan 0.000 0.493 81 K N 1.634 122.036 120.400 0.004 0.000 2.208 81 K HA 0.364 4.684 4.320 -0.000 0.000 0.247 81 K C -2.465 174.137 176.600 0.003 0.000 0.953 81 K CA -2.416 53.873 56.287 0.004 0.000 0.837 81 K CB 1.370 33.873 32.500 0.004 0.000 1.131 81 K HN 0.294 nan 8.250 nan 0.000 0.431 82 P HA -0.028 nan 4.420 nan 0.000 0.260 82 P C 0.618 177.918 177.300 -0.000 0.000 1.172 82 P CA 1.098 64.199 63.100 0.001 0.000 0.760 82 P CB 0.226 31.926 31.700 0.001 0.000 0.773 83 G N 2.225 111.024 108.800 -0.002 0.000 2.232 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 83 G C 0.165 175.064 174.900 -0.002 0.000 0.996 83 G CA -0.348 44.750 45.100 -0.002 0.000 0.626 83 G HN 0.454 nan 8.290 nan 0.000 0.509 84 M N 2.230 121.830 119.600 -0.001 0.000 2.274 84 M HA 0.484 4.964 4.480 -0.000 0.000 0.344 84 M C 1.220 177.517 176.300 -0.005 0.000 1.161 84 M CA 0.229 55.529 55.300 0.000 0.000 1.126 84 M CB 1.193 33.795 32.600 0.004 0.000 1.522 84 M HN 0.399 nan 8.290 nan 0.000 0.461 85 T N -1.072 113.479 114.554 -0.006 0.000 2.874 85 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 85 T C 0.850 175.546 174.700 -0.008 0.000 0.994 85 T CA -0.773 61.319 62.100 -0.014 0.000 1.015 85 T CB 1.086 69.943 68.868 -0.019 0.000 1.028 85 T HN 0.680 nan 8.240 nan 0.000 0.523 86 R N 0.049 120.539 120.500 -0.017 0.000 2.189 86 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 86 R C 2.038 178.345 176.300 0.011 0.000 1.092 86 R CA 1.051 57.148 56.100 -0.004 0.000 0.989 86 R CB -0.217 30.076 30.300 -0.011 0.000 0.876 86 R HN 0.756 nan 8.270 nan 0.000 0.457 87 D N 1.022 121.422 120.400 -0.000 0.000 2.219 87 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 87 D C 0.682 177.013 176.300 0.053 0.000 0.970 87 D CA 0.892 54.899 54.000 0.011 0.000 0.851 87 D CB 0.126 40.906 40.800 -0.033 0.000 0.943 87 D HN 0.105 nan 8.370 nan 0.000 0.488 88 D N 0.188 120.609 120.400 0.036 0.000 2.309 88 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 88 D C 1.696 178.031 176.300 0.058 0.000 0.968 88 D CA 0.246 54.273 54.000 0.045 0.000 0.882 88 D CB 0.146 40.961 40.800 0.024 0.000 0.918 88 D HN 0.284 nan 8.370 nan 0.000 0.503 89 L N -0.375 120.882 121.223 0.057 0.000 2.558 89 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 89 L C 1.652 178.554 176.870 0.053 0.000 1.128 89 L CA 0.228 55.091 54.840 0.038 0.000 0.868 89 L CB -1.002 41.067 42.059 0.015 0.000 1.006 89 L HN -0.041 nan 8.230 nan 0.000 0.454 90 F N 1.062 120.983 119.950 -0.049 0.000 2.095 90 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 90 F C 2.300 178.057 175.800 -0.070 0.000 1.104 90 F CA 1.661 59.615 58.000 -0.076 0.000 1.232 90 F CB -0.062 38.899 39.000 -0.065 0.000 0.987 90 F HN 0.204 nan 8.300 nan 0.000 0.475 91 N N -0.535 118.189 118.700 0.042 0.000 2.188 91 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 91 N C 2.004 177.451 175.510 -0.104 0.000 1.018 91 N CA 1.737 54.766 53.050 -0.035 0.000 0.858 91 N CB -0.745 37.806 38.487 0.107 0.000 0.989 91 N HN 0.368 nan 8.380 nan 0.000 0.426 92 T N 0.617 115.128 114.554 -0.071 0.000 2.896 92 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 92 T C 1.416 176.043 174.700 -0.122 0.000 1.050 92 T CA 0.909 62.970 62.100 -0.065 0.000 1.140 92 T CB 0.081 68.934 68.868 -0.026 0.000 0.877 92 T HN 0.103 nan 8.240 nan 0.000 0.457 93 N N 1.073 119.666 118.700 -0.178 0.000 2.395 93 N HA 0.240 4.980 4.740 -0.000 0.000 0.175 93 N C 2.033 177.345 175.510 -0.329 0.000 1.029 93 N CA 0.942 53.876 53.050 -0.192 0.000 0.897 93 N CB -0.529 37.873 38.487 -0.143 0.000 0.991 93 N HN 0.461 nan 8.380 nan 0.000 0.441 94 A N 0.465 122.908 122.820 -0.629 0.000 1.948 94 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 94 A C 2.249 179.442 177.584 -0.653 0.000 1.177 94 A CA 2.034 53.478 52.037 -0.989 0.000 0.636 94 A CB -1.052 16.742 19.000 -2.010 0.000 0.815 94 A HN 0.285 nan 8.150 nan 0.000 0.449 95 T N 0.084 114.460 114.554 -0.296 0.000 2.777 95 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 95 T C 1.801 176.490 174.700 -0.017 0.000 1.040 95 T CA 1.439 63.547 62.100 0.013 0.000 1.141 95 T CB -0.363 68.542 68.868 0.062 0.000 0.868 95 T HN 0.437 nan 8.240 nan 0.000 0.444 96 I N 0.736 121.271 120.570 -0.058 0.000 2.142 96 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 96 I C 2.497 178.602 176.117 -0.020 0.000 1.078 96 I CA 0.971 62.260 61.300 -0.019 0.000 1.343 96 I CB -0.413 37.574 38.000 -0.023 0.000 1.046 96 I HN 0.071 nan 8.210 nan 0.000 0.405 97 V N 1.014 120.886 119.914 -0.071 0.000 2.295 97 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 97 V C 2.699 178.785 176.094 -0.014 0.000 1.049 97 V CA 2.050 64.318 62.300 -0.053 0.000 1.024 97 V CB -1.098 30.659 31.823 -0.110 0.000 0.648 97 V HN 0.514 nan 8.190 nan 0.000 0.447 98 A N -0.421 122.391 122.820 -0.014 0.000 1.908 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 98 A C 2.396 180.027 177.584 0.079 0.000 1.181 98 A CA 2.607 54.693 52.037 0.081 0.000 0.627 98 A CB -0.939 18.188 19.000 0.213 0.000 0.818 98 A HN 0.518 nan 8.150 nan 0.000 0.445 99 T N 0.400 114.990 114.554 0.059 0.000 2.701 99 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 99 T C 1.823 176.532 174.700 0.014 0.000 1.040 99 T CA 1.499 63.625 62.100 0.044 0.000 1.147 99 T CB -0.372 68.523 68.868 0.045 0.000 0.865 99 T HN 0.378 nan 8.240 nan 0.000 0.426 100 L N 1.296 122.526 121.223 0.011 0.000 2.093 100 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 100 L C 3.058 179.932 176.870 0.008 0.000 1.085 100 L CA 1.522 56.353 54.840 -0.015 0.000 0.755 100 L CB -1.207 40.857 42.059 0.008 0.000 0.904 100 L HN 0.451 nan 8.230 nan 0.000 0.435 101 T N -2.526 112.060 114.554 0.055 0.000 2.857 101 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 101 T C 2.024 176.710 174.700 -0.024 0.000 1.048 101 T CA 0.790 62.972 62.100 0.137 0.000 1.139 101 T CB -0.324 68.687 68.868 0.239 0.000 0.874 101 T HN 0.275 nan 8.240 nan 0.000 0.455 102 A N 2.212 124.976 122.820 -0.093 0.000 1.892 102 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 102 A C 2.847 180.258 177.584 -0.288 0.000 1.188 102 A CA 2.271 54.148 52.037 -0.267 0.000 0.631 102 A CB -1.502 17.490 19.000 -0.014 0.000 0.822 102 A HN 0.802 nan 8.150 nan 0.000 0.447 103 A N -1.257 121.501 122.820 -0.104 0.000 1.933 103 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 103 A C 2.300 179.881 177.584 -0.005 0.000 1.175 103 A CA 1.653 53.691 52.037 0.001 0.000 0.628 103 A CB -1.229 17.759 19.000 -0.020 0.000 0.814 103 A HN 0.622 nan 8.150 nan 0.000 0.444 104 C N -1.053 118.212 119.300 -0.059 0.000 2.429 104 C HA 0.062 4.522 4.460 -0.000 0.000 0.277 104 C C 3.300 178.179 174.990 -0.186 0.000 1.262 104 C CA 0.736 59.756 59.018 0.003 0.000 1.733 104 C CB -1.311 26.544 27.740 0.192 0.000 2.010 104 C HN 0.708 nan 8.230 nan 0.000 0.483 105 A N -0.017 122.404 122.820 -0.665 0.000 1.933 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 105 A C 2.032 179.296 177.584 -0.533 0.000 1.175 105 A CA 1.715 53.147 52.037 -1.010 0.000 0.628 105 A CB -0.505 17.582 19.000 -1.523 0.000 0.814 105 A HN 0.750 nan 8.150 nan 0.000 0.444 106 Q N -1.694 117.828 119.800 -0.463 0.000 2.083 106 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 106 Q C 1.599 177.277 176.000 -0.536 0.000 0.969 106 Q CA 1.788 57.304 55.803 -0.479 0.000 0.838 106 Q CB -0.085 28.259 28.738 -0.657 0.000 0.900 106 Q HN 0.914 nan 8.270 nan 0.000 0.436 107 H N -2.375 116.627 119.070 -0.114 0.000 2.855 107 H HA 0.223 4.779 4.556 -0.000 0.000 0.259 107 H C 0.283 175.580 175.328 -0.052 0.000 0.972 107 H CA 0.304 56.306 56.048 -0.077 0.000 1.213 107 H CB 0.966 30.673 29.762 -0.091 0.000 1.451 107 H HN 0.319 nan 8.280 nan 0.000 0.484 108 C N -0.212 119.114 119.300 0.042 0.000 3.370 108 C HA 0.355 4.815 4.460 -0.000 0.000 0.190 108 C C -1.710 173.326 174.990 0.076 0.000 1.647 108 C CA -1.713 57.337 59.018 0.054 0.000 1.277 108 C CB 0.702 28.480 27.740 0.064 0.000 2.037 108 C HN 0.175 nan 8.230 nan 0.000 0.537 109 P HA -0.180 nan 4.420 nan 0.000 0.219 109 P C 0.839 178.232 177.300 0.155 0.000 1.146 109 P CA 1.828 64.990 63.100 0.102 0.000 0.808 109 P CB 0.310 32.016 31.700 0.011 0.000 0.779 110 D N -0.386 120.068 120.400 0.091 0.000 2.349 110 D HA 0.123 4.763 4.640 -0.000 0.000 0.224 110 D C 0.637 176.983 176.300 0.078 0.000 1.029 110 D CA -0.084 53.960 54.000 0.072 0.000 0.879 110 D CB -0.289 40.538 40.800 0.046 0.000 0.906 110 D HN 0.068 nan 8.370 nan 0.000 0.528 111 A N 0.297 123.177 122.820 0.099 0.000 2.332 111 A HA 0.405 4.725 4.320 -0.000 0.000 0.258 111 A C 0.387 178.030 177.584 0.099 0.000 1.087 111 A CA -0.394 51.699 52.037 0.093 0.000 0.802 111 A CB 0.266 19.324 19.000 0.097 0.000 1.042 111 A HN 0.167 nan 8.150 nan 0.000 0.489 112 M N 2.026 121.696 119.600 0.117 0.000 2.219 112 M HA 0.233 4.713 4.480 -0.000 0.000 0.353 112 M C -0.528 175.879 176.300 0.180 0.000 1.304 112 M CA 0.260 55.676 55.300 0.193 0.000 1.115 112 M CB 0.005 32.748 32.600 0.239 0.000 1.664 112 M HN 0.327 nan 8.290 nan 0.000 0.459 113 I N 3.658 124.320 120.570 0.153 0.000 2.362 113 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 113 I C -0.620 175.611 176.117 0.191 0.000 0.994 113 I CA -0.450 60.909 61.300 0.098 0.000 1.158 113 I CB 1.365 39.322 38.000 -0.072 0.000 1.315 113 I HN 0.627 nan 8.210 nan 0.000 0.451 114 C N 7.074 126.487 119.300 0.188 0.000 2.301 114 C HA 0.546 5.006 4.460 -0.000 0.000 0.323 114 C C 0.204 175.244 174.990 0.083 0.000 1.265 114 C CA -0.738 58.402 59.018 0.204 0.000 1.503 114 C CB 0.681 28.568 27.740 0.244 0.000 2.195 114 C HN 0.417 nan 8.230 nan 0.000 0.477 115 I N 4.379 124.974 120.570 0.042 0.000 2.321 115 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 115 I C 0.670 176.759 176.117 -0.047 0.000 0.998 115 I CA -0.008 61.291 61.300 -0.001 0.000 1.227 115 I CB 1.169 39.166 38.000 -0.005 0.000 1.368 115 I HN 0.710 nan 8.210 nan 0.000 0.466 116 I N 2.588 123.127 120.570 -0.053 0.000 3.616 116 I HA -0.001 4.168 4.170 -0.000 0.000 0.296 116 I C 0.989 177.055 176.117 -0.084 0.000 1.226 116 I CA 0.331 61.577 61.300 -0.091 0.000 1.394 116 I CB 0.247 38.201 38.000 -0.076 0.000 1.171 116 I HN 0.454 nan 8.210 nan 0.000 0.442 117 S N 3.078 118.744 115.700 -0.056 0.000 2.702 117 S HA -0.073 4.397 4.470 -0.000 0.000 0.314 117 S C 0.284 174.848 174.600 -0.061 0.000 1.244 117 S CA 0.099 58.267 58.200 -0.053 0.000 1.058 117 S CB -0.333 62.836 63.200 -0.052 0.000 0.783 117 S HN 0.247 nan 8.310 nan 0.000 0.503 118 N N 4.122 122.794 118.700 -0.047 0.000 2.518 118 N HA 0.198 4.938 4.740 -0.000 0.000 0.266 118 N C -2.430 173.068 175.510 -0.021 0.000 1.196 118 N CA -1.209 51.825 53.050 -0.028 0.000 0.947 118 N CB 0.628 39.111 38.487 -0.007 0.000 1.098 118 N HN 0.343 nan 8.380 nan 0.000 0.450 119 P HA 0.109 nan 4.420 nan 0.000 0.295 119 P C 0.990 178.248 177.300 -0.070 0.000 1.354 119 P CA -0.334 62.758 63.100 -0.014 0.000 0.814 119 P CB 1.072 32.778 31.700 0.010 0.000 0.935 120 V N 3.605 123.445 119.914 -0.124 0.000 2.311 120 V HA -0.336 3.784 4.120 -0.000 0.000 0.256 120 V C 2.061 177.941 176.094 -0.357 0.000 1.077 120 V CA 2.250 64.421 62.300 -0.214 0.000 1.067 120 V CB -1.153 30.504 31.823 -0.277 0.000 0.659 120 V HN 0.528 nan 8.190 nan 0.000 0.451 121 N N -0.318 118.111 118.700 -0.450 0.000 2.289 121 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 121 N C 1.883 177.303 175.510 -0.151 0.000 1.016 121 N CA 1.652 54.397 53.050 -0.509 0.000 0.872 121 N CB -0.141 38.135 38.487 -0.352 0.000 0.973 121 N HN 0.520 nan 8.380 nan 0.000 0.433 122 S N -1.418 114.231 115.700 -0.085 0.000 2.527 122 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 122 S C 1.858 176.472 174.600 0.024 0.000 1.059 122 S CA 0.585 58.788 58.200 0.006 0.000 0.919 122 S CB 0.099 63.350 63.200 0.084 0.000 0.805 122 S HN 0.550 nan 8.310 nan 0.000 0.500 123 T N 0.308 114.852 114.554 -0.016 0.000 3.055 123 T HA 0.169 4.519 4.350 -0.000 0.000 0.265 123 T C 1.534 176.202 174.700 -0.052 0.000 1.111 123 T CA 0.499 62.568 62.100 -0.051 0.000 1.118 123 T CB -0.341 68.484 68.868 -0.073 0.000 0.909 123 T HN 0.130 nan 8.240 nan 0.000 0.501 124 I N 2.447 122.995 120.570 -0.036 0.000 2.333 124 I HA 0.086 4.256 4.170 -0.000 0.000 0.246 124 I C -0.650 175.335 176.117 -0.219 0.000 1.106 124 I CA -0.003 61.272 61.300 -0.042 0.000 1.411 124 I CB -0.618 37.469 38.000 0.145 0.000 1.082 124 I HN 0.135 nan 8.210 nan 0.000 0.420 125 P HA -0.166 nan 4.420 nan 0.000 0.216 125 P C 2.063 179.281 177.300 -0.137 0.000 1.150 125 P CA 1.692 64.517 63.100 -0.458 0.000 0.837 125 P CB -0.032 31.413 31.700 -0.425 0.000 0.786 126 I N -0.332 120.203 120.570 -0.059 0.000 2.127 126 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 126 I C 2.320 178.457 176.117 0.033 0.000 1.075 126 I CA 2.037 63.343 61.300 0.010 0.000 1.334 126 I CB -1.404 36.560 38.000 -0.060 0.000 1.040 126 I HN 0.007 nan 8.210 nan 0.000 0.405 127 T N 0.835 115.398 114.554 0.015 0.000 2.665 127 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 127 T C 1.997 176.751 174.700 0.091 0.000 1.035 127 T CA 1.664 63.807 62.100 0.071 0.000 1.151 127 T CB -0.385 68.478 68.868 -0.007 0.000 0.862 127 T HN 0.515 nan 8.240 nan 0.000 0.438 128 A N 1.542 124.349 122.820 -0.022 0.000 1.898 128 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 128 A C 2.297 179.734 177.584 -0.245 0.000 1.181 128 A CA 1.161 53.091 52.037 -0.179 0.000 0.620 128 A CB -0.313 18.606 19.000 -0.136 0.000 0.819 128 A HN 0.337 nan 8.150 nan 0.000 0.442 129 E N -0.123 120.025 120.200 -0.086 0.000 2.208 129 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 129 E C 2.120 178.763 176.600 0.071 0.000 0.988 129 E CA 0.887 57.269 56.400 -0.029 0.000 0.828 129 E CB -0.391 29.323 29.700 0.024 0.000 0.763 129 E HN 0.403 nan 8.360 nan 0.000 0.478 130 V N 0.712 120.714 119.914 0.148 0.000 2.307 130 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 130 V C 2.035 178.277 176.094 0.245 0.000 1.045 130 V CA 1.455 63.879 62.300 0.208 0.000 1.024 130 V CB -0.544 31.399 31.823 0.201 0.000 0.651 130 V HN 0.104 nan 8.190 nan 0.000 0.449 131 F N 0.698 120.676 119.950 0.047 0.000 2.171 131 F HA -0.140 4.387 4.527 0.000 0.000 0.300 131 F C 2.331 178.211 175.800 0.133 0.000 1.090 131 F CA 1.593 59.648 58.000 0.093 0.000 1.293 131 F CB -0.490 38.629 39.000 0.199 0.000 1.013 131 F HN 0.075 nan 8.300 nan 0.000 0.486 132 K N -0.029 120.477 120.400 0.178 0.000 2.057 132 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 132 K C 2.031 178.691 176.600 0.100 0.000 1.049 132 K CA 1.396 57.742 56.287 0.098 0.000 0.931 132 K CB -0.210 32.255 32.500 -0.059 0.000 0.714 132 K HN 0.036 nan 8.250 nan 0.000 0.440 133 K N 0.309 120.773 120.400 0.105 0.000 2.147 133 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 133 K C 0.992 177.587 176.600 -0.008 0.000 1.049 133 K CA 1.415 57.729 56.287 0.046 0.000 0.936 133 K CB 0.048 32.580 32.500 0.052 0.000 0.722 133 K HN 0.239 nan 8.250 nan 0.000 0.446 134 H N -1.448 117.597 119.070 -0.041 0.000 2.517 134 H HA 0.279 4.835 4.556 -0.000 0.000 0.282 134 H C 0.597 175.903 175.328 -0.038 0.000 1.023 134 H CA 0.348 56.353 56.048 -0.073 0.000 1.169 134 H CB 0.776 30.441 29.762 -0.161 0.000 1.454 134 H HN 0.349 nan 8.280 nan 0.000 0.556 135 G N 0.748 109.616 108.800 0.112 0.000 2.273 135 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 135 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 135 G C 0.432 175.400 174.900 0.113 0.000 1.047 135 G CA 0.752 45.911 45.100 0.098 0.000 0.869 135 G HN 0.426 nan 8.290 nan 0.000 0.502 136 V N -0.064 119.945 119.914 0.159 0.000 3.017 136 V HA 0.369 4.489 4.120 -0.000 0.000 0.354 136 V C 0.101 176.388 176.094 0.321 0.000 1.389 136 V CA -0.767 61.627 62.300 0.157 0.000 1.163 136 V CB -0.181 31.664 31.823 0.038 0.000 1.178 136 V HN 0.511 nan 8.190 nan 0.000 0.547 137 Y N 2.130 122.547 120.300 0.195 0.000 2.335 137 Y HA 0.400 4.950 4.550 -0.000 0.000 0.331 137 Y C 0.252 176.210 175.900 0.096 0.000 1.094 137 Y CA -0.282 57.944 58.100 0.211 0.000 1.253 137 Y CB 0.724 39.287 38.460 0.172 0.000 1.203 137 Y HN 0.430 nan 8.280 nan 0.000 0.508 138 N N 8.255 126.704 118.700 -0.418 0.000 2.540 138 N HA 0.284 5.024 4.740 -0.000 0.000 0.275 138 N C -2.160 172.881 175.510 -0.781 0.000 1.053 138 N CA -2.059 50.687 53.050 -0.506 0.000 0.876 138 N CB 1.577 39.941 38.487 -0.206 0.000 1.284 138 N HN 0.374 nan 8.380 nan 0.000 0.518 139 P HA -0.148 nan 4.420 nan 0.000 0.220 139 P C 0.191 177.256 177.300 -0.391 0.000 1.144 139 P CA 1.177 63.901 63.100 -0.627 0.000 0.800 139 P CB 0.310 31.761 31.700 -0.415 0.000 0.772 140 N N -0.136 118.371 118.700 -0.322 0.000 2.467 140 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 140 N C 1.063 176.396 175.510 -0.296 0.000 1.106 140 N CA 0.643 53.555 53.050 -0.230 0.000 0.892 140 N CB 0.041 38.461 38.487 -0.112 0.000 0.969 140 N HN 0.357 nan 8.380 nan 0.000 0.454 141 K N 0.310 120.484 120.400 -0.377 0.000 2.537 141 K HA 0.353 4.673 4.320 -0.000 0.000 0.206 141 K C -0.260 175.997 176.600 -0.572 0.000 1.041 141 K CA 0.015 56.087 56.287 -0.357 0.000 1.090 141 K CB 1.253 33.682 32.500 -0.118 0.000 0.833 141 K HN 0.022 nan 8.250 nan 0.000 0.493 142 I N 1.268 121.355 120.570 -0.805 0.000 2.418 142 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 142 I C -1.081 174.627 176.117 -0.683 0.000 1.008 142 I CA -0.848 60.116 61.300 -0.559 0.000 1.104 142 I CB 1.105 38.906 38.000 -0.332 0.000 1.264 142 I HN -0.140 nan 8.210 nan 0.000 0.438 143 F N 3.436 123.399 119.950 0.022 0.000 2.493 143 F HA 0.544 5.071 4.527 -0.000 0.000 0.329 143 F C 0.754 176.529 175.800 -0.040 0.000 1.126 143 F CA -0.888 57.122 58.000 0.017 0.000 0.937 143 F CB 2.021 41.080 39.000 0.098 0.000 1.146 143 F HN 0.369 nan 8.300 nan 0.000 0.442 144 G N 2.523 111.409 108.800 0.143 0.000 2.350 144 G HA2 0.462 4.422 3.960 -0.000 0.000 0.306 144 G HA3 0.462 4.422 3.960 -0.000 0.000 0.306 144 G C -0.726 174.110 174.900 -0.106 0.000 1.094 144 G CA -0.497 44.647 45.100 0.073 0.000 0.953 144 G HN 0.479 nan 8.290 nan 0.000 0.420 145 V N 3.297 123.065 119.914 -0.245 0.000 2.421 145 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 145 V C 1.459 177.343 176.094 -0.350 0.000 1.031 145 V CA 0.815 62.840 62.300 -0.458 0.000 1.032 145 V CB 0.507 32.108 31.823 -0.370 0.000 1.009 145 V HN 0.919 nan 8.190 nan 0.000 0.477 146 T N -0.753 113.612 114.554 -0.315 0.000 3.085 146 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 146 T C 1.458 176.057 174.700 -0.169 0.000 1.019 146 T CA 0.313 62.277 62.100 -0.226 0.000 0.910 146 T CB 0.041 68.848 68.868 -0.103 0.000 1.059 146 T HN 0.560 nan 8.240 nan 0.000 0.542 147 T N 2.428 116.874 114.554 -0.179 0.000 2.778 147 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 147 T C 1.713 176.383 174.700 -0.051 0.000 1.050 147 T CA 0.807 62.859 62.100 -0.079 0.000 1.137 147 T CB -0.418 68.425 68.868 -0.041 0.000 0.860 147 T HN 0.303 nan 8.240 nan 0.000 0.468 148 L N 0.943 122.118 121.223 -0.080 0.000 2.079 148 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 148 L C 2.213 179.063 176.870 -0.033 0.000 1.081 148 L CA 1.576 56.391 54.840 -0.041 0.000 0.752 148 L CB -0.452 41.576 42.059 -0.052 0.000 0.896 148 L HN 0.233 nan 8.230 nan 0.000 0.433 149 D N -0.092 120.301 120.400 -0.012 0.000 2.144 149 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 149 D C 2.085 178.355 176.300 -0.050 0.000 0.984 149 D CA 1.231 55.228 54.000 -0.006 0.000 0.834 149 D CB -0.058 40.766 40.800 0.040 0.000 0.955 149 D HN 0.308 nan 8.370 nan 0.000 0.465 150 I N 0.398 120.949 120.570 -0.032 0.000 2.252 150 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 150 I C 2.484 178.579 176.117 -0.038 0.000 1.102 150 I CA 0.581 61.869 61.300 -0.021 0.000 1.385 150 I CB -0.219 37.785 38.000 0.008 0.000 1.064 150 I HN -0.142 nan 8.210 nan 0.000 0.414 151 V N 0.298 120.195 119.914 -0.029 0.000 2.427 151 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 151 V C 2.611 178.606 176.094 -0.164 0.000 1.051 151 V CA 1.723 64.009 62.300 -0.024 0.000 1.048 151 V CB -0.656 31.214 31.823 0.078 0.000 0.666 151 V HN 0.334 nan 8.190 nan 0.000 0.456 152 R N 0.026 120.365 120.500 -0.269 0.000 2.062 152 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 152 R C 2.495 178.346 176.300 -0.749 0.000 1.136 152 R CA 1.513 57.226 56.100 -0.645 0.000 0.948 152 R CB -0.684 29.278 30.300 -0.564 0.000 0.845 152 R HN 0.513 nan 8.270 nan 0.000 0.430 153 A N 1.539 124.149 122.820 -0.350 0.000 1.892 153 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 153 A C 1.746 179.287 177.584 -0.072 0.000 1.188 153 A CA 2.051 54.001 52.037 -0.146 0.000 0.631 153 A CB -0.883 18.086 19.000 -0.051 0.000 0.822 153 A HN 0.472 nan 8.150 nan 0.000 0.447 154 N N 0.043 118.703 118.700 -0.067 0.000 2.120 154 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 154 N C 1.940 177.448 175.510 -0.003 0.000 1.024 154 N CA 1.062 54.108 53.050 -0.008 0.000 0.852 154 N CB -0.272 38.217 38.487 0.003 0.000 1.003 154 N HN 0.510 nan 8.380 nan 0.000 0.424 155 A N 0.844 123.616 122.820 -0.081 0.000 1.930 155 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 155 A C 1.598 179.289 177.584 0.180 0.000 1.175 155 A CA 1.026 53.063 52.037 -0.001 0.000 0.627 155 A CB -0.517 18.445 19.000 -0.063 0.000 0.815 155 A HN 0.155 nan 8.150 nan 0.000 0.443 156 F N -0.260 119.706 119.950 0.027 0.000 2.128 156 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 156 F C 2.536 178.375 175.800 0.064 0.000 1.100 156 F CA 0.530 58.548 58.000 0.029 0.000 1.260 156 F CB -1.255 37.749 39.000 0.006 0.000 1.009 156 F HN 0.020 nan 8.300 nan 0.000 0.476 157 V N 0.295 120.367 119.914 0.264 0.000 2.343 157 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 157 V C 2.653 178.878 176.094 0.219 0.000 1.051 157 V CA 1.664 64.128 62.300 0.273 0.000 1.036 157 V CB -1.362 30.602 31.823 0.235 0.000 0.654 157 V HN 0.319 nan 8.190 nan 0.000 0.451 158 A N -0.502 122.411 122.820 0.155 0.000 1.865 158 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 158 A C 2.288 179.937 177.584 0.109 0.000 1.191 158 A CA 2.090 54.193 52.037 0.110 0.000 0.623 158 A CB -0.617 18.430 19.000 0.079 0.000 0.826 158 A HN 0.605 nan 8.150 nan 0.000 0.444 159 E N -0.115 120.162 120.200 0.128 0.000 2.065 159 E HA -0.231 4.119 4.350 -0.000 0.000 0.201 159 E C 2.016 178.676 176.600 0.101 0.000 1.016 159 E CA 1.677 58.141 56.400 0.107 0.000 0.818 159 E CB -0.267 29.508 29.700 0.126 0.000 0.749 159 E HN 0.633 nan 8.360 nan 0.000 0.453 160 L N 0.082 121.392 121.223 0.145 0.000 2.017 160 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 160 L C 2.335 179.275 176.870 0.116 0.000 1.073 160 L CA 1.075 56.014 54.840 0.166 0.000 0.745 160 L CB -0.362 41.891 42.059 0.323 0.000 0.894 160 L HN 0.011 nan 8.230 nan 0.000 0.432 161 K N 0.174 120.634 120.400 0.100 0.000 2.404 161 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 161 K C 1.121 177.730 176.600 0.016 0.000 1.023 161 K CA 0.688 56.983 56.287 0.014 0.000 1.094 161 K CB 0.225 32.714 32.500 -0.019 0.000 0.841 161 K HN 0.367 nan 8.250 nan 0.000 0.523 162 G N 1.815 110.637 108.800 0.036 0.000 2.179 162 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 162 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 162 G C 0.002 174.917 174.900 0.025 0.000 1.010 162 G CA 0.239 45.356 45.100 0.027 0.000 0.736 162 G HN 0.235 nan 8.290 nan 0.000 0.513 163 L N -0.315 120.929 121.223 0.034 0.000 2.375 163 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 163 L C 0.547 177.438 176.870 0.034 0.000 1.058 163 L CA -1.205 53.653 54.840 0.031 0.000 0.803 163 L CB 0.817 42.897 42.059 0.035 0.000 1.212 163 L HN 0.064 nan 8.230 nan 0.000 0.451 164 D N 2.616 123.033 120.400 0.028 0.000 2.417 164 D HA 0.038 4.678 4.640 -0.000 0.000 0.250 164 D C -1.514 174.805 176.300 0.032 0.000 1.166 164 D CA -1.651 52.365 54.000 0.027 0.000 0.881 164 D CB 1.303 42.117 40.800 0.023 0.000 1.164 164 D HN 0.234 nan 8.370 nan 0.000 0.467 165 P HA -0.097 nan 4.420 nan 0.000 0.223 165 P C 0.959 178.279 177.300 0.034 0.000 1.151 165 P CA 0.674 63.794 63.100 0.032 0.000 0.787 165 P CB 0.133 31.845 31.700 0.020 0.000 0.788 166 A N 0.886 123.726 122.820 0.033 0.000 2.024 166 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 166 A C 2.235 179.842 177.584 0.038 0.000 1.164 166 A CA 1.202 53.263 52.037 0.040 0.000 0.643 166 A CB -0.969 18.052 19.000 0.035 0.000 0.806 166 A HN 0.177 nan 8.150 nan 0.000 0.451 167 R N -1.064 119.456 120.500 0.034 0.000 2.300 167 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 167 R C -0.466 175.857 176.300 0.038 0.000 0.920 167 R CA 0.043 56.163 56.100 0.033 0.000 1.046 167 R CB 0.216 30.533 30.300 0.029 0.000 0.984 167 R HN 0.326 nan 8.270 nan 0.000 0.493 168 V N 0.407 120.346 119.914 0.043 0.000 2.532 168 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 168 V C -0.101 176.022 176.094 0.048 0.000 1.041 168 V CA -0.602 61.728 62.300 0.050 0.000 0.926 168 V CB 1.808 33.668 31.823 0.061 0.000 0.992 168 V HN -0.042 nan 8.190 nan 0.000 0.457 169 S N 3.031 118.761 115.700 0.050 0.000 2.776 169 S HA 0.621 5.091 4.470 -0.000 0.000 0.284 169 S C -1.149 173.481 174.600 0.049 0.000 1.160 169 S CA -0.462 57.765 58.200 0.046 0.000 1.051 169 S CB 1.371 64.597 63.200 0.042 0.000 1.037 169 S HN 1.050 nan 8.310 nan 0.000 0.485 170 V N 5.107 125.048 119.914 0.045 0.000 2.588 170 V HA 0.829 4.949 4.120 -0.000 0.000 0.304 170 V C -2.963 173.153 176.094 0.037 0.000 1.042 170 V CA -2.379 59.950 62.300 0.048 0.000 0.877 170 V CB 1.744 33.602 31.823 0.058 0.000 0.996 170 V HN 0.659 nan 8.190 nan 0.000 0.425 171 P HA 0.372 nan 4.420 nan 0.000 0.276 171 P C -0.971 176.345 177.300 0.026 0.000 1.235 171 P CA -0.020 63.102 63.100 0.037 0.000 0.772 171 P CB 1.173 32.900 31.700 0.046 0.000 0.871 172 V N 4.947 124.873 119.914 0.019 0.000 2.487 172 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 172 V C 0.494 176.589 176.094 0.002 0.000 1.028 172 V CA -0.581 61.720 62.300 0.002 0.000 0.860 172 V CB 1.298 33.116 31.823 -0.008 0.000 0.991 172 V HN 0.459 nan 8.190 nan 0.000 0.427 173 I N 1.676 122.241 120.570 -0.008 0.000 3.133 173 I HA 1.083 5.253 4.170 -0.000 0.000 0.311 173 I C 0.715 176.711 176.117 -0.202 0.000 1.072 173 I CA 0.056 61.335 61.300 -0.035 0.000 1.015 173 I CB 2.127 40.205 38.000 0.130 0.000 1.233 173 I HN 0.856 nan 8.210 nan 0.000 0.473 174 G N 1.330 109.755 108.800 -0.624 0.000 2.952 174 G HA2 0.281 4.240 3.960 -0.000 0.000 0.226 174 G HA3 0.281 4.240 3.960 -0.000 0.000 0.226 174 G C -0.090 174.521 174.900 -0.482 0.000 1.462 174 G CA -0.097 44.530 45.100 -0.789 0.000 1.157 174 G HN 1.608 nan 8.290 nan 0.000 0.544 175 G N -1.645 107.022 108.800 -0.220 0.000 2.782 175 G HA2 0.616 4.576 3.960 -0.000 0.000 0.304 175 G HA3 0.616 4.576 3.960 -0.000 0.000 0.304 175 G C -1.443 173.354 174.900 -0.172 0.000 1.315 175 G CA 0.470 45.436 45.100 -0.224 0.000 0.791 175 G HN 1.467 nan 8.290 nan 0.000 0.519 176 H N -0.722 118.143 119.070 -0.342 0.000 2.541 176 H HA 0.696 5.252 4.556 -0.000 0.000 0.246 176 H C -0.419 174.793 175.328 -0.194 0.000 1.341 176 H CA 0.247 56.158 56.048 -0.229 0.000 1.469 176 H CB 0.339 29.966 29.762 -0.224 0.000 1.472 176 H HN 0.840 nan 8.280 nan 0.000 0.503 177 A N 3.010 125.638 122.820 -0.320 0.000 2.508 177 A HA 0.522 4.842 4.320 -0.000 0.000 0.297 177 A C 0.937 178.407 177.584 -0.191 0.000 1.036 177 A CA -0.115 51.765 52.037 -0.262 0.000 0.957 177 A CB -0.075 18.823 19.000 -0.170 0.000 1.428 177 A HN 1.162 nan 8.150 nan 0.000 0.393 178 G N 2.685 111.376 108.800 -0.182 0.000 2.690 178 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.334 178 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.334 178 G C 1.174 176.017 174.900 -0.094 0.000 1.250 178 G CA 1.169 46.200 45.100 -0.114 0.000 0.994 178 G HN 1.055 nan 8.290 nan 0.000 0.549 179 K N 1.100 121.461 120.400 -0.064 0.000 2.360 179 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 179 K C 2.735 179.305 176.600 -0.049 0.000 1.046 179 K CA 1.767 58.028 56.287 -0.043 0.000 0.945 179 K CB -0.258 32.229 32.500 -0.021 0.000 0.750 179 K HN 0.686 nan 8.250 nan 0.000 0.464 180 T N -1.374 113.137 114.554 -0.071 0.000 3.113 180 T HA 0.109 4.459 4.350 -0.000 0.000 0.256 180 T C 0.758 175.393 174.700 -0.107 0.000 1.131 180 T CA -0.009 62.045 62.100 -0.076 0.000 1.074 180 T CB -0.216 68.600 68.868 -0.086 0.000 0.944 180 T HN -0.019 nan 8.240 nan 0.000 0.516 181 I N 2.055 122.559 120.570 -0.110 0.000 2.363 181 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 181 I C -0.410 175.661 176.117 -0.077 0.000 1.075 181 I CA -0.407 60.834 61.300 -0.099 0.000 1.333 181 I CB 0.524 38.459 38.000 -0.110 0.000 1.415 181 I HN 0.172 nan 8.210 nan 0.000 0.502 182 I N 9.593 130.120 120.570 -0.072 0.000 2.428 182 I HA 0.263 4.433 4.170 -0.000 0.000 0.279 182 I C -2.192 173.890 176.117 -0.059 0.000 1.040 182 I CA -1.860 59.397 61.300 -0.072 0.000 1.171 182 I CB 1.216 39.191 38.000 -0.042 0.000 1.312 182 I HN 0.312 nan 8.210 nan 0.000 0.470 183 P HA 0.143 nan 4.420 nan 0.000 0.282 183 P C -0.423 176.854 177.300 -0.038 0.000 1.274 183 P CA -0.150 62.930 63.100 -0.033 0.000 0.770 183 P CB 0.925 32.614 31.700 -0.018 0.000 0.867 184 L N 5.338 126.556 121.223 -0.007 0.000 2.399 184 L HA 0.137 4.477 4.340 -0.000 0.000 0.257 184 L C 1.808 178.702 176.870 0.039 0.000 1.236 184 L CA -0.556 54.287 54.840 0.006 0.000 1.144 184 L CB -0.216 41.858 42.059 0.025 0.000 1.379 184 L HN 0.307 nan 8.230 nan 0.000 0.414 185 I N 0.345 120.944 120.570 0.048 0.000 2.394 185 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 185 I C 2.658 178.850 176.117 0.125 0.000 1.136 185 I CA 1.435 62.795 61.300 0.101 0.000 1.425 185 I CB -0.854 37.215 38.000 0.115 0.000 1.079 185 I HN 0.647 nan 8.210 nan 0.000 0.425 186 S N 0.806 116.571 115.700 0.108 0.000 2.400 186 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 186 S C 1.810 176.459 174.600 0.081 0.000 1.025 186 S CA 1.183 59.445 58.200 0.103 0.000 0.993 186 S CB -0.446 62.808 63.200 0.090 0.000 0.808 186 S HN 0.488 nan 8.310 nan 0.000 0.478 187 Q N 0.067 119.909 119.800 0.069 0.000 2.365 187 Q HA 0.309 4.649 4.340 -0.000 0.000 0.203 187 Q C 0.546 176.583 176.000 0.062 0.000 0.929 187 Q CA -0.170 55.668 55.803 0.059 0.000 0.948 187 Q CB 0.090 28.858 28.738 0.050 0.000 1.043 187 Q HN 0.687 nan 8.270 nan 0.000 0.505 188 C N 0.763 120.110 119.300 0.078 0.000 2.679 188 C HA 0.203 4.663 4.460 -0.000 0.000 0.417 188 C C 0.390 175.419 174.990 0.066 0.000 1.302 188 C CA 0.075 59.141 59.018 0.080 0.000 1.973 188 C CB 0.105 27.914 27.740 0.114 0.000 2.715 188 C HN 0.276 nan 8.230 nan 0.000 0.628 189 T N 8.087 122.676 114.554 0.058 0.000 2.779 189 T HA 0.458 4.808 4.350 -0.000 0.000 0.280 189 T C -2.387 172.342 174.700 0.048 0.000 0.987 189 T CA -0.398 61.730 62.100 0.047 0.000 0.966 189 T CB 1.536 70.428 68.868 0.039 0.000 0.933 189 T HN 0.692 nan 8.240 nan 0.000 0.442 190 P HA 0.067 nan 4.420 nan 0.000 0.272 190 P C 0.892 178.215 177.300 0.038 0.000 1.240 190 P CA -0.403 62.717 63.100 0.033 0.000 0.791 190 P CB 0.979 32.692 31.700 0.021 0.000 0.978 191 K N 1.343 121.761 120.400 0.030 0.000 2.413 191 K HA -0.329 3.991 4.320 -0.000 0.000 0.205 191 K C 0.465 177.087 176.600 0.037 0.000 0.830 191 K CA 2.499 58.803 56.287 0.029 0.000 0.991 191 K CB -2.578 29.927 32.500 0.008 0.000 1.171 191 K HN 0.399 nan 8.250 nan 0.000 0.553 192 V N 0.142 120.053 119.914 -0.005 0.000 4.451 192 V HA -0.205 3.915 4.120 -0.000 0.000 0.475 192 V C -0.956 175.088 176.094 -0.084 0.000 0.684 192 V CA 1.143 63.391 62.300 -0.087 0.000 1.843 192 V CB -1.283 30.536 31.823 -0.007 0.000 2.191 192 V HN 0.501 nan 8.190 nan 0.000 0.499 193 D N 6.133 126.429 120.400 -0.174 0.000 2.175 193 D HA 0.820 5.460 4.640 -0.000 0.000 0.248 193 D C -0.411 175.753 176.300 -0.226 0.000 1.047 193 D CA 0.009 53.957 54.000 -0.087 0.000 0.883 193 D CB 1.133 41.903 40.800 -0.050 0.000 1.180 193 D HN 0.591 nan 8.370 nan 0.000 0.438 194 F N 1.363 121.332 119.950 0.033 0.000 2.578 194 F HA 0.376 4.903 4.527 -0.000 0.000 0.311 194 F C -1.997 173.810 175.800 0.012 0.000 1.094 194 F CA -2.065 55.950 58.000 0.026 0.000 0.923 194 F CB 1.631 40.654 39.000 0.038 0.000 1.230 194 F HN 0.141 nan 8.300 nan 0.000 0.450 195 P HA 0.048 nan 4.420 nan 0.000 0.271 195 P C 0.063 177.399 177.300 0.060 0.000 1.218 195 P CA -0.171 62.980 63.100 0.085 0.000 0.780 195 P CB 1.096 32.828 31.700 0.055 0.000 0.901 196 Q N 0.795 120.589 119.800 -0.011 0.000 2.368 196 Q HA -0.178 4.162 4.340 -0.000 0.000 0.210 196 Q C 1.297 177.232 176.000 -0.109 0.000 0.982 196 Q CA 1.482 57.223 55.803 -0.102 0.000 0.884 196 Q CB 0.115 28.750 28.738 -0.172 0.000 0.933 196 Q HN 0.518 nan 8.270 nan 0.000 0.460 197 D N -0.372 119.998 120.400 -0.050 0.000 2.085 197 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 197 D C 1.578 177.863 176.300 -0.026 0.000 0.981 197 D CA 0.930 54.906 54.000 -0.039 0.000 0.834 197 D CB -0.558 40.232 40.800 -0.017 0.000 0.992 197 D HN 0.319 nan 8.370 nan 0.000 0.457 198 Q N -0.007 119.803 119.800 0.015 0.000 2.096 198 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 198 Q C 2.466 178.421 176.000 -0.076 0.000 0.982 198 Q CA 0.789 56.608 55.803 0.026 0.000 0.850 198 Q CB -0.187 28.657 28.738 0.176 0.000 0.901 198 Q HN 0.210 nan 8.270 nan 0.000 0.422 199 L N 0.843 122.031 121.223 -0.058 0.000 2.046 199 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 199 L C 2.401 179.255 176.870 -0.026 0.000 1.077 199 L CA 2.202 56.985 54.840 -0.094 0.000 0.747 199 L CB -0.552 41.509 42.059 0.004 0.000 0.896 199 L HN 0.202 nan 8.230 nan 0.000 0.432 200 S N -3.082 112.588 115.700 -0.050 0.000 2.436 200 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 200 S C 1.792 176.401 174.600 0.015 0.000 1.014 200 S CA 1.113 59.326 58.200 0.022 0.000 0.950 200 S CB -0.898 62.271 63.200 -0.053 0.000 0.784 200 S HN 0.490 nan 8.310 nan 0.000 0.504 201 T N 2.943 117.480 114.554 -0.029 0.000 2.737 201 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 201 T C 1.664 176.330 174.700 -0.056 0.000 1.038 201 T CA 1.335 63.411 62.100 -0.040 0.000 1.144 201 T CB -0.598 68.242 68.868 -0.047 0.000 0.866 201 T HN 0.310 nan 8.240 nan 0.000 0.434 202 L N 1.212 122.376 121.223 -0.098 0.000 2.012 202 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 202 L C 2.490 179.344 176.870 -0.026 0.000 1.073 202 L CA 1.895 56.666 54.840 -0.115 0.000 0.748 202 L CB -1.263 40.622 42.059 -0.290 0.000 0.891 202 L HN 0.194 nan 8.230 nan 0.000 0.431 203 T N -0.523 114.034 114.554 0.005 0.000 2.684 203 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 203 T C 1.686 176.408 174.700 0.037 0.000 1.036 203 T CA 1.407 63.532 62.100 0.042 0.000 1.148 203 T CB -1.006 67.930 68.868 0.114 0.000 0.863 203 T HN 0.609 nan 8.240 nan 0.000 0.436 204 G N 1.001 109.820 108.800 0.032 0.000 2.422 204 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 204 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 204 G C 1.561 176.470 174.900 0.014 0.000 1.146 204 G CA 0.880 45.991 45.100 0.018 0.000 0.769 204 G HN 0.438 nan 8.290 nan 0.000 0.547 205 R N 0.067 120.570 120.500 0.004 0.000 2.091 205 R HA -0.004 4.336 4.340 -0.000 0.000 0.238 205 R C 2.479 178.871 176.300 0.154 0.000 1.136 205 R CA 1.365 57.464 56.100 -0.001 0.000 0.959 205 R CB -0.338 29.890 30.300 -0.120 0.000 0.856 205 R HN 0.437 nan 8.270 nan 0.000 0.437 206 I N 0.462 121.152 120.570 0.199 0.000 2.202 206 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 206 I C 2.395 178.562 176.117 0.083 0.000 1.091 206 I CA 1.394 62.820 61.300 0.210 0.000 1.368 206 I CB -0.299 37.774 38.000 0.123 0.000 1.058 206 I HN 0.313 nan 8.210 nan 0.000 0.410 207 Q N 0.348 120.165 119.800 0.028 0.000 2.124 207 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 207 Q C 1.483 177.464 176.000 -0.031 0.000 0.977 207 Q CA 1.107 56.894 55.803 -0.026 0.000 0.850 207 Q CB 0.013 28.731 28.738 -0.033 0.000 0.901 207 Q HN 0.375 nan 8.270 nan 0.000 0.429 208 E N -0.326 119.875 120.200 0.002 0.000 2.463 208 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 208 E C 1.376 177.991 176.600 0.025 0.000 1.041 208 E CA 0.254 56.652 56.400 -0.003 0.000 0.879 208 E CB 0.310 30.006 29.700 -0.007 0.000 0.997 208 E HN 0.300 nan 8.360 nan 0.000 0.478 209 A N 0.808 123.675 122.820 0.077 0.000 1.978 209 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 209 A C 2.302 179.936 177.584 0.083 0.000 1.170 209 A CA 1.858 53.974 52.037 0.132 0.000 0.636 209 A CB -0.766 18.381 19.000 0.246 0.000 0.810 209 A HN 0.330 nan 8.150 nan 0.000 0.448 210 G N -1.414 107.414 108.800 0.047 0.000 2.394 210 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.215 210 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.215 210 G C 1.551 176.465 174.900 0.023 0.000 1.165 210 G CA 1.488 46.613 45.100 0.041 0.000 0.784 210 G HN 0.426 nan 8.290 nan 0.000 0.535 211 T N 1.315 115.871 114.554 0.005 0.000 2.746 211 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 211 T C 2.204 176.908 174.700 0.007 0.000 1.039 211 T CA 1.367 63.467 62.100 -0.001 0.000 1.142 211 T CB -0.104 68.756 68.868 -0.013 0.000 0.866 211 T HN 0.189 nan 8.240 nan 0.000 0.444 212 E N 0.836 121.045 120.200 0.014 0.000 2.204 212 E HA -0.020 4.329 4.350 -0.000 0.000 0.194 212 E C 2.357 178.968 176.600 0.019 0.000 0.989 212 E CA 0.455 56.862 56.400 0.013 0.000 0.824 212 E CB -0.548 29.159 29.700 0.013 0.000 0.756 212 E HN 0.334 nan 8.360 nan 0.000 0.477 213 V N 0.567 120.499 119.914 0.030 0.000 2.591 213 V HA -0.137 3.982 4.120 -0.000 0.000 0.249 213 V C 2.400 178.505 176.094 0.019 0.000 1.053 213 V CA 0.773 63.090 62.300 0.029 0.000 1.068 213 V CB -0.181 31.666 31.823 0.039 0.000 0.689 213 V HN 0.059 nan 8.190 nan 0.000 0.462 214 V N 0.000 119.924 119.914 0.016 0.000 2.295 214 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 214 V C 2.428 178.526 176.094 0.007 0.000 1.049 214 V CA 2.068 64.374 62.300 0.010 0.000 1.024 214 V CB -0.627 31.201 31.823 0.008 0.000 0.648 214 V HN 0.528 nan 8.190 nan 0.000 0.447 215 K N 0.410 120.813 120.400 0.005 0.000 1.991 215 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 215 K C 2.326 178.928 176.600 0.003 0.000 1.049 215 K CA 1.699 57.988 56.287 0.002 0.000 0.932 215 K CB -0.604 31.896 32.500 0.000 0.000 0.717 215 K HN 0.449 nan 8.250 nan 0.000 0.441 216 A N 1.681 124.504 122.820 0.005 0.000 1.948 216 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 216 A C 1.901 179.488 177.584 0.005 0.000 1.177 216 A CA 1.741 53.781 52.037 0.005 0.000 0.636 216 A CB -0.345 18.661 19.000 0.009 0.000 0.815 216 A HN 0.225 nan 8.150 nan 0.000 0.449 217 K N -1.700 118.704 120.400 0.007 0.000 2.296 217 K HA 0.274 4.594 4.320 -0.000 0.000 0.200 217 K C 0.758 177.360 176.600 0.003 0.000 1.048 217 K CA 0.562 56.852 56.287 0.005 0.000 0.966 217 K CB -0.186 32.319 32.500 0.007 0.000 0.754 217 K HN 0.710 nan 8.250 nan 0.000 0.466 218 A N 0.498 123.320 122.820 0.003 0.000 2.667 218 A HA -0.168 4.152 4.320 -0.000 0.000 0.298 218 A C 0.933 178.518 177.584 0.001 0.000 1.483 218 A CA 1.001 53.039 52.037 0.002 0.000 0.738 218 A CB -2.271 16.729 19.000 0.001 0.000 1.067 218 A HN 0.645 nan 8.150 nan 0.000 0.451 219 G N -2.369 106.432 108.800 0.002 0.000 2.194 219 G HA2 0.158 4.118 3.960 -0.000 0.000 0.236 219 G HA3 0.158 4.118 3.960 -0.000 0.000 0.236 219 G C 1.080 175.981 174.900 0.001 0.000 0.987 219 G CA 1.055 46.156 45.100 0.002 0.000 0.635 219 G HN 2.415 nan 8.290 nan 0.000 0.520 220 A N 0.430 123.251 122.820 0.001 0.000 2.503 220 A HA 0.699 5.019 4.320 -0.000 0.000 0.263 220 A C 1.713 179.298 177.584 0.001 0.000 1.360 220 A CA 1.524 53.561 52.037 -0.000 0.000 0.969 220 A CB -0.846 18.154 19.000 -0.001 0.000 1.000 220 A HN 2.539 nan 8.150 nan 0.000 0.530 221 G N -0.910 107.892 108.800 0.002 0.000 2.498 221 G HA2 0.186 4.146 3.960 -0.000 0.000 0.651 221 G HA3 0.186 4.146 3.960 -0.000 0.000 0.651 221 G C -0.001 174.903 174.900 0.006 0.000 1.284 221 G CA -0.279 44.823 45.100 0.003 0.000 0.950 221 G HN 1.362 nan 8.290 nan 0.000 0.511 222 S N -0.485 115.219 115.700 0.008 0.000 2.618 222 S HA 0.868 5.338 4.470 -0.000 0.000 0.284 222 S C 0.838 175.446 174.600 0.014 0.000 1.102 222 S CA 0.413 58.620 58.200 0.013 0.000 0.984 222 S CB 0.900 64.110 63.200 0.015 0.000 1.280 222 S HN 2.456 nan 8.310 nan 0.000 0.525 223 A N 1.360 124.191 122.820 0.020 0.000 2.505 223 A HA 0.446 4.766 4.320 -0.000 0.000 0.271 223 A C 1.126 178.718 177.584 0.013 0.000 1.112 223 A CA 0.274 52.323 52.037 0.020 0.000 0.781 223 A CB -0.953 18.064 19.000 0.028 0.000 1.059 223 A HN 0.925 nan 8.150 nan 0.000 0.508 224 T N 0.662 115.224 114.554 0.013 0.000 3.085 224 T HA 0.101 4.451 4.350 -0.000 0.000 0.241 224 T C 1.637 176.348 174.700 0.019 0.000 0.988 224 T CA 0.591 62.697 62.100 0.010 0.000 1.117 224 T CB -0.477 68.395 68.868 0.007 0.000 0.978 224 T HN 0.323 nan 8.240 nan 0.000 0.454 225 L N 2.447 123.683 121.223 0.023 0.000 2.072 225 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 225 L C 3.166 180.069 176.870 0.054 0.000 1.079 225 L CA 1.566 56.426 54.840 0.034 0.000 0.752 225 L CB -0.743 41.330 42.059 0.024 0.000 0.906 225 L HN 0.473 nan 8.230 nan 0.000 0.436 226 S N -0.542 115.183 115.700 0.042 0.000 2.428 226 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 226 S C 1.926 176.579 174.600 0.087 0.000 1.014 226 S CA 0.917 59.153 58.200 0.060 0.000 0.957 226 S CB -0.313 62.897 63.200 0.017 0.000 0.784 226 S HN 0.273 nan 8.310 nan 0.000 0.499 227 M N 2.592 122.217 119.600 0.041 0.000 2.200 227 M HA 0.317 4.797 4.480 -0.000 0.000 0.265 227 M C 2.142 178.445 176.300 0.005 0.000 1.066 227 M CA 1.181 56.486 55.300 0.008 0.000 1.127 227 M CB -1.038 31.553 32.600 -0.015 0.000 1.379 227 M HN 0.383 nan 8.290 nan 0.000 0.420 228 A N -0.891 121.943 122.820 0.023 0.000 1.902 228 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 228 A C 2.165 179.749 177.584 -0.001 0.000 1.181 228 A CA 1.825 53.865 52.037 0.005 0.000 0.623 228 A CB -1.404 17.611 19.000 0.026 0.000 0.818 228 A HN 0.693 nan 8.150 nan 0.000 0.443 229 Y N 0.617 120.892 120.300 -0.043 0.000 2.114 229 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 229 Y C 2.625 178.486 175.900 -0.065 0.000 1.143 229 Y CA 1.623 59.699 58.100 -0.040 0.000 1.135 229 Y CB -0.534 37.917 38.460 -0.015 0.000 0.980 229 Y HN 0.295 nan 8.280 nan 0.000 0.499 230 A N 0.211 123.039 122.820 0.014 0.000 1.933 230 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 230 A C 2.435 179.930 177.584 -0.148 0.000 1.175 230 A CA 1.702 53.699 52.037 -0.067 0.000 0.628 230 A CB -1.706 17.315 19.000 0.036 0.000 0.814 230 A HN 0.629 nan 8.150 nan 0.000 0.444 231 G N -0.648 108.072 108.800 -0.132 0.000 2.402 231 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 231 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 231 G C 1.729 176.491 174.900 -0.231 0.000 1.162 231 G CA 1.309 46.336 45.100 -0.121 0.000 0.777 231 G HN 0.765 nan 8.290 nan 0.000 0.539 232 A N 0.871 123.459 122.820 -0.387 0.000 1.902 232 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 232 A C 2.304 179.266 177.584 -1.038 0.000 1.181 232 A CA 1.849 53.420 52.037 -0.776 0.000 0.623 232 A CB -0.477 18.091 19.000 -0.720 0.000 0.818 232 A HN 0.382 nan 8.150 nan 0.000 0.443 233 R N -1.701 118.405 120.500 -0.656 0.000 2.091 233 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 233 R C 1.931 178.082 176.300 -0.248 0.000 1.136 233 R CA 2.028 57.883 56.100 -0.408 0.000 0.959 233 R CB -0.493 29.569 30.300 -0.397 0.000 0.856 233 R HN 0.450 nan 8.270 nan 0.000 0.437 234 F N 0.782 120.545 119.950 -0.311 0.000 2.113 234 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 234 F C 2.054 177.705 175.800 -0.248 0.000 1.103 234 F CA 1.377 59.232 58.000 -0.242 0.000 1.248 234 F CB -0.498 38.370 39.000 -0.219 0.000 0.999 234 F HN -0.182 nan 8.300 nan 0.000 0.475 235 V N 0.106 119.813 119.914 -0.345 0.000 2.287 235 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 235 V C 2.407 178.385 176.094 -0.193 0.000 1.053 235 V CA 1.966 64.073 62.300 -0.323 0.000 1.027 235 V CB -0.887 30.786 31.823 -0.249 0.000 0.646 235 V HN 0.248 nan 8.190 nan 0.000 0.447 236 F N 0.659 120.490 119.950 -0.198 0.000 2.161 236 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 236 F C 2.730 178.408 175.800 -0.204 0.000 1.089 236 F CA 1.424 59.322 58.000 -0.169 0.000 1.282 236 F CB -1.561 37.356 39.000 -0.139 0.000 1.010 236 F HN 0.085 nan 8.300 nan 0.000 0.485 237 S N 0.100 115.743 115.700 -0.094 0.000 2.382 237 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 237 S C 2.073 176.510 174.600 -0.271 0.000 1.027 237 S CA 0.839 58.926 58.200 -0.188 0.000 0.991 237 S CB -0.540 62.502 63.200 -0.262 0.000 0.823 237 S HN 0.216 nan 8.310 nan 0.000 0.469 238 L N 1.274 122.240 121.223 -0.429 0.000 2.072 238 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 238 L C 2.167 178.919 176.870 -0.196 0.000 1.079 238 L CA 1.380 55.974 54.840 -0.410 0.000 0.752 238 L CB -0.607 41.079 42.059 -0.622 0.000 0.906 238 L HN 0.111 nan 8.230 nan 0.000 0.436 239 V N 0.487 120.327 119.914 -0.123 0.000 2.379 239 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 239 V C 2.091 178.154 176.094 -0.053 0.000 1.044 239 V CA 1.731 63.999 62.300 -0.053 0.000 1.036 239 V CB -0.742 31.084 31.823 0.005 0.000 0.664 239 V HN 0.671 nan 8.190 nan 0.000 0.453 240 D N 0.493 120.858 120.400 -0.057 0.000 2.323 240 D HA 0.010 4.650 4.640 -0.000 0.000 0.209 240 D C 1.842 178.110 176.300 -0.054 0.000 0.973 240 D CA 1.124 55.093 54.000 -0.053 0.000 0.874 240 D CB -0.172 40.596 40.800 -0.054 0.000 0.930 240 D HN 0.352 nan 8.370 nan 0.000 0.521 241 A N 0.491 123.269 122.820 -0.071 0.000 1.930 241 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 241 A C 2.306 179.864 177.584 -0.044 0.000 1.175 241 A CA 1.183 53.185 52.037 -0.060 0.000 0.627 241 A CB -0.656 18.297 19.000 -0.079 0.000 0.815 241 A HN 0.217 nan 8.150 nan 0.000 0.443 242 M N -0.265 119.307 119.600 -0.047 0.000 2.213 242 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 242 M C 1.282 177.570 176.300 -0.021 0.000 1.062 242 M CA 1.338 56.622 55.300 -0.027 0.000 1.105 242 M CB -0.428 32.157 32.600 -0.025 0.000 1.385 242 M HN 0.505 nan 8.290 nan 0.000 0.417 243 N N -0.426 118.258 118.700 -0.026 0.000 2.571 243 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 243 N C 0.872 176.370 175.510 -0.021 0.000 1.154 243 N CA 0.388 53.425 53.050 -0.023 0.000 0.907 243 N CB 0.141 38.611 38.487 -0.028 0.000 0.977 243 N HN 0.563 nan 8.380 nan 0.000 0.449 244 G N 1.067 109.855 108.800 -0.020 0.000 2.179 244 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 244 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 244 G C 0.083 174.972 174.900 -0.019 0.000 0.990 244 G CA -0.467 44.623 45.100 -0.017 0.000 0.646 244 G HN 0.256 nan 8.290 nan 0.000 0.517 245 K N 1.454 121.839 120.400 -0.025 0.000 2.368 245 K HA 0.285 4.605 4.320 -0.000 0.000 0.282 245 K C 0.206 176.793 176.600 -0.021 0.000 1.035 245 K CA -0.006 56.266 56.287 -0.024 0.000 0.973 245 K CB 0.245 32.727 32.500 -0.030 0.000 0.957 245 K HN 0.448 nan 8.250 nan 0.000 0.474 246 E N 1.212 121.402 120.200 -0.015 0.000 2.283 246 E HA 0.188 4.538 4.350 -0.000 0.000 0.271 246 E C 0.495 177.090 176.600 -0.010 0.000 1.031 246 E CA -0.042 56.352 56.400 -0.011 0.000 0.868 246 E CB 1.172 30.868 29.700 -0.007 0.000 1.094 246 E HN 0.910 nan 8.360 nan 0.000 0.401 247 G N 1.212 110.008 108.800 -0.007 0.000 2.143 247 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 247 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 247 G C 0.142 175.038 174.900 -0.006 0.000 0.991 247 G CA 0.028 45.126 45.100 -0.003 0.000 0.689 247 G HN 0.347 nan 8.290 nan 0.000 0.522 248 V N 0.834 120.739 119.914 -0.016 0.000 2.427 248 V HA 0.475 4.595 4.120 -0.000 0.000 0.268 248 V C 0.662 176.745 176.094 -0.019 0.000 1.046 248 V CA -0.323 61.961 62.300 -0.027 0.000 0.970 248 V CB 1.472 33.263 31.823 -0.053 0.000 1.001 248 V HN 0.249 nan 8.190 nan 0.000 0.476 249 V N 5.347 125.259 119.914 -0.003 0.000 2.555 249 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 249 V C -0.273 175.839 176.094 0.030 0.000 1.038 249 V CA -0.557 61.754 62.300 0.019 0.000 0.887 249 V CB 2.048 33.888 31.823 0.029 0.000 0.991 249 V HN 0.816 nan 8.190 nan 0.000 0.434 250 E N 1.587 121.823 120.200 0.061 0.000 2.343 250 E HA 0.391 4.741 4.350 -0.000 0.000 0.278 250 E C -1.426 175.260 176.600 0.142 0.000 0.910 250 E CA -0.402 56.067 56.400 0.114 0.000 0.757 250 E CB 2.154 31.970 29.700 0.193 0.000 1.218 250 E HN 0.681 nan 8.360 nan 0.000 0.435 251 C N 1.172 120.540 119.300 0.113 0.000 2.539 251 C HA 0.737 5.197 4.460 -0.000 0.000 0.392 251 C C 0.789 175.821 174.990 0.069 0.000 1.269 251 C CA -0.199 58.874 59.018 0.092 0.000 2.250 251 C CB 0.559 28.333 27.740 0.057 0.000 2.584 251 C HN 0.548 nan 8.230 nan 0.000 0.589 252 S N 0.416 116.171 115.700 0.092 0.000 2.537 252 S HA 0.500 4.970 4.470 -0.000 0.000 0.271 252 S C -1.250 173.436 174.600 0.143 0.000 1.148 252 S CA -0.482 57.754 58.200 0.060 0.000 0.868 252 S CB 0.706 63.992 63.200 0.143 0.000 1.115 252 S HN 0.553 nan 8.310 nan 0.000 0.461 253 F N 4.531 124.471 119.950 -0.018 0.000 2.466 253 F HA 0.645 5.172 4.527 -0.000 0.000 0.363 253 F C -0.244 175.606 175.800 0.084 0.000 1.109 253 F CA 0.377 58.383 58.000 0.012 0.000 1.161 253 F CB 0.270 39.252 39.000 -0.029 0.000 1.117 253 F HN 0.335 nan 8.300 nan 0.000 0.539 254 V N 5.201 124.974 119.914 -0.236 0.000 3.159 254 V HA 0.287 4.407 4.120 -0.000 0.000 0.308 254 V C -0.893 175.088 176.094 -0.187 0.000 1.190 254 V CA -1.329 60.904 62.300 -0.112 0.000 1.037 254 V CB 2.361 34.182 31.823 -0.004 0.000 1.060 254 V HN 0.544 nan 8.190 nan 0.000 0.437 255 K N 2.106 122.415 120.400 -0.151 0.000 2.453 255 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 255 K C -0.347 176.087 176.600 -0.277 0.000 1.045 255 K CA 1.000 57.053 56.287 -0.391 0.000 1.059 255 K CB 0.342 32.720 32.500 -0.203 0.000 0.901 255 K HN 0.745 nan 8.250 nan 0.000 0.475 256 S N 2.304 117.813 115.700 -0.318 0.000 2.627 256 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 256 S C -0.557 173.946 174.600 -0.162 0.000 1.127 256 S CA -0.602 57.496 58.200 -0.170 0.000 0.863 256 S CB 0.988 64.137 63.200 -0.085 0.000 1.121 256 S HN 0.722 nan 8.310 nan 0.000 0.479 257 Q N 0.831 120.560 119.800 -0.117 0.000 2.143 257 Q HA 0.251 4.591 4.340 -0.000 0.000 0.242 257 Q C 0.378 176.310 176.000 -0.114 0.000 0.790 257 Q CA -0.049 55.691 55.803 -0.106 0.000 0.954 257 Q CB -0.351 28.338 28.738 -0.082 0.000 1.155 257 Q HN 0.628 nan 8.270 nan 0.000 0.474 258 E N 2.321 122.445 120.200 -0.127 0.000 2.209 258 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 258 E C 0.869 177.324 176.600 -0.242 0.000 0.993 258 E CA 1.663 57.967 56.400 -0.161 0.000 0.819 258 E CB 0.057 29.666 29.700 -0.152 0.000 0.745 258 E HN 0.681 nan 8.360 nan 0.000 0.477 259 T N -2.191 112.188 114.554 -0.292 0.000 2.669 259 T HA 0.160 4.510 4.350 -0.000 0.000 0.283 259 T C 0.676 175.273 174.700 -0.173 0.000 1.019 259 T CA -0.334 61.588 62.100 -0.297 0.000 1.039 259 T CB 1.465 70.008 68.868 -0.540 0.000 1.374 259 T HN -0.140 nan 8.240 nan 0.000 0.523 260 D N -0.634 119.691 120.400 -0.124 0.000 2.310 260 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 260 D C 0.283 176.561 176.300 -0.037 0.000 0.965 260 D CA 0.070 54.031 54.000 -0.064 0.000 0.879 260 D CB -0.654 40.122 40.800 -0.040 0.000 0.921 260 D HN 0.453 nan 8.370 nan 0.000 0.510 261 C N 1.918 121.199 119.300 -0.031 0.000 2.648 261 C HA 0.139 4.599 4.460 -0.000 0.000 0.415 261 C C -0.910 174.078 174.990 -0.004 0.000 1.366 261 C CA -1.113 57.936 59.018 0.052 0.000 1.756 261 C CB 0.951 28.808 27.740 0.195 0.000 2.549 261 C HN 0.291 nan 8.230 nan 0.000 0.597 262 P HA -0.044 nan 4.420 nan 0.000 0.221 262 P C -0.669 176.312 177.300 -0.532 0.000 1.150 262 P CA 1.350 64.328 63.100 -0.203 0.000 0.800 262 P CB 0.111 31.751 31.700 -0.100 0.000 0.787 263 Y N -1.822 118.430 120.300 -0.080 0.000 2.462 263 Y HA 0.632 5.182 4.550 -0.000 0.000 0.346 263 Y C -0.398 175.305 175.900 -0.328 0.000 0.976 263 Y CA -1.015 56.861 58.100 -0.374 0.000 1.044 263 Y CB 1.638 39.718 38.460 -0.632 0.000 1.230 263 Y HN -0.270 nan 8.280 nan 0.000 0.455 264 F N 0.690 120.323 119.950 -0.527 0.000 2.690 264 F HA 0.397 4.924 4.527 -0.000 0.000 0.311 264 F C -0.949 174.787 175.800 -0.105 0.000 1.111 264 F CA -0.670 57.227 58.000 -0.172 0.000 1.003 264 F CB 1.640 40.604 39.000 -0.059 0.000 1.283 264 F HN 0.327 nan 8.300 nan 0.000 0.442 265 S N 2.949 118.553 115.700 -0.161 0.000 2.475 265 S HA 0.778 5.248 4.470 -0.000 0.000 0.281 265 S C -0.504 174.150 174.600 0.090 0.000 1.198 265 S CA 0.355 58.564 58.200 0.016 0.000 1.063 265 S CB 0.299 63.523 63.200 0.039 0.000 0.972 265 S HN 0.839 nan 8.310 nan 0.000 0.486 266 T N 2.658 117.304 114.554 0.153 0.000 2.812 266 T HA 0.626 4.976 4.350 -0.000 0.000 0.294 266 T C -3.316 171.454 174.700 0.116 0.000 1.159 266 T CA -2.187 60.011 62.100 0.164 0.000 1.008 266 T CB 0.897 69.884 68.868 0.199 0.000 1.289 266 T HN 0.275 nan 8.240 nan 0.000 0.514 267 P HA 0.322 nan 4.420 nan 0.000 0.262 267 P C -1.222 176.131 177.300 0.088 0.000 1.199 267 P CA -0.253 62.898 63.100 0.085 0.000 0.763 267 P CB 0.088 31.830 31.700 0.069 0.000 0.790 268 L N 4.632 125.916 121.223 0.100 0.000 2.341 268 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 268 L C -0.300 176.617 176.870 0.077 0.000 1.005 268 L CA -0.748 54.156 54.840 0.106 0.000 0.818 268 L CB 1.335 43.495 42.059 0.169 0.000 1.259 268 L HN 0.246 nan 8.230 nan 0.000 0.418 269 L N 4.302 125.560 121.223 0.060 0.000 2.281 269 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 269 L C -0.769 176.125 176.870 0.039 0.000 1.074 269 L CA 0.073 54.936 54.840 0.037 0.000 0.817 269 L CB 0.514 42.590 42.059 0.028 0.000 1.168 269 L HN 0.329 nan 8.230 nan 0.000 0.434 270 L N 5.125 126.355 121.223 0.011 0.000 2.325 270 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 270 L C 0.667 177.533 176.870 -0.007 0.000 1.054 270 L CA 0.110 54.948 54.840 -0.003 0.000 0.804 270 L CB 1.128 43.137 42.059 -0.084 0.000 1.200 270 L HN 0.790 nan 8.230 nan 0.000 0.436 271 G N 1.519 110.323 108.800 0.007 0.000 2.975 271 G HA2 0.379 4.339 3.960 -0.000 0.000 0.291 271 G HA3 0.379 4.339 3.960 -0.000 0.000 0.291 271 G C 0.242 175.143 174.900 0.002 0.000 1.334 271 G CA -0.462 44.639 45.100 0.002 0.000 0.843 271 G HN 0.491 nan 8.290 nan 0.000 0.548 272 K N -0.154 120.247 120.400 0.003 0.000 2.209 272 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 272 K C 1.239 177.848 176.600 0.016 0.000 1.048 272 K CA 1.272 57.561 56.287 0.004 0.000 0.940 272 K CB 0.092 32.593 32.500 0.002 0.000 0.729 272 K HN 0.325 nan 8.250 nan 0.000 0.451 273 K N -0.061 120.354 120.400 0.024 0.000 2.896 273 K HA 0.215 4.535 4.320 -0.000 0.000 0.210 273 K C 0.416 177.051 176.600 0.060 0.000 1.116 273 K CA 0.404 56.710 56.287 0.032 0.000 1.050 273 K CB 0.328 32.837 32.500 0.015 0.000 0.812 273 K HN 0.182 nan 8.250 nan 0.000 0.462 274 G N 1.651 110.511 108.800 0.100 0.000 2.754 274 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.241 274 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.241 274 G C -0.556 174.471 174.900 0.213 0.000 1.281 274 G CA -0.224 45.013 45.100 0.229 0.000 0.971 274 G HN 0.582 nan 8.290 nan 0.000 0.569 275 I N 1.422 122.118 120.570 0.209 0.000 2.325 275 I HA 0.693 4.863 4.170 -0.000 0.000 0.291 275 I C 1.093 177.251 176.117 0.068 0.000 1.019 275 I CA 0.050 61.443 61.300 0.155 0.000 1.302 275 I CB 1.639 39.739 38.000 0.166 0.000 1.401 275 I HN 0.665 nan 8.210 nan 0.000 0.485 276 E N 6.515 126.750 120.200 0.058 0.000 2.060 276 E HA 0.055 4.405 4.350 -0.000 0.000 0.189 276 E C -0.194 176.421 176.600 0.025 0.000 0.974 276 E CA 1.265 57.683 56.400 0.031 0.000 0.808 276 E CB 0.299 30.013 29.700 0.023 0.000 0.768 276 E HN 0.681 nan 8.360 nan 0.000 0.453 277 K N -0.272 120.149 120.400 0.033 0.000 2.543 277 K HA 0.277 4.597 4.320 -0.000 0.000 0.255 277 K C -1.590 175.032 176.600 0.037 0.000 0.934 277 K CA -0.723 55.580 56.287 0.025 0.000 0.810 277 K CB 1.056 33.568 32.500 0.020 0.000 1.315 277 K HN -0.089 nan 8.250 nan 0.000 0.433 278 N N 4.636 123.353 118.700 0.029 0.000 2.408 278 N HA 0.132 4.872 4.740 -0.000 0.000 0.257 278 N C 0.146 175.675 175.510 0.031 0.000 1.064 278 N CA -0.213 52.859 53.050 0.037 0.000 0.952 278 N CB 1.025 39.525 38.487 0.021 0.000 1.093 278 N HN 0.581 nan 8.380 nan 0.000 0.490 279 L N 3.132 124.381 121.223 0.043 0.000 2.554 279 L HA 0.244 4.584 4.340 -0.000 0.000 0.226 279 L C 1.509 178.400 176.870 0.035 0.000 1.137 279 L CA 0.787 55.648 54.840 0.036 0.000 0.863 279 L CB -1.314 40.770 42.059 0.043 0.000 0.985 279 L HN 0.877 nan 8.230 nan 0.000 0.451 280 G N -0.571 108.254 108.800 0.041 0.000 2.698 280 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.233 280 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.233 280 G C 0.973 175.903 174.900 0.051 0.000 1.352 280 G CA 0.015 45.134 45.100 0.032 0.000 0.879 280 G HN 0.093 nan 8.290 nan 0.000 0.567 281 I N 1.470 122.059 120.570 0.031 0.000 2.277 281 I HA 0.303 4.473 4.170 -0.000 0.000 0.243 281 I C 2.049 178.188 176.117 0.038 0.000 1.094 281 I CA 1.837 63.165 61.300 0.046 0.000 1.393 281 I CB -0.881 37.124 38.000 0.008 0.000 1.078 281 I HN 1.956 nan 8.210 nan 0.000 0.417 282 G N 1.200 110.013 108.800 0.022 0.000 2.627 282 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 282 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 282 G C -0.364 174.549 174.900 0.021 0.000 1.331 282 G CA -0.673 44.441 45.100 0.023 0.000 0.891 282 G HN 0.097 nan 8.290 nan 0.000 0.539 283 K N 0.323 120.737 120.400 0.024 0.000 2.263 283 K HA 0.563 4.883 4.320 -0.000 0.000 0.282 283 K C -0.253 176.365 176.600 0.031 0.000 1.089 283 K CA -0.464 55.838 56.287 0.024 0.000 0.907 283 K CB 0.452 32.967 32.500 0.025 0.000 1.148 283 K HN 0.397 nan 8.250 nan 0.000 0.470 284 I N 1.995 122.582 120.570 0.029 0.000 2.566 284 I HA 0.110 4.280 4.170 -0.000 0.000 0.303 284 I C 0.749 176.891 176.117 0.042 0.000 0.983 284 I CA 0.165 61.484 61.300 0.031 0.000 1.235 284 I CB 1.567 39.580 38.000 0.021 0.000 1.386 284 I HN 0.593 nan 8.210 nan 0.000 0.494 285 S N 5.364 121.098 115.700 0.057 0.000 2.645 285 S HA 0.412 4.882 4.470 -0.000 0.000 0.266 285 S C -2.010 172.646 174.600 0.093 0.000 1.258 285 S CA -0.833 57.419 58.200 0.087 0.000 0.990 285 S CB 0.909 64.190 63.200 0.134 0.000 0.967 285 S HN 0.434 nan 8.310 nan 0.000 0.556 286 P HA -0.027 nan 4.420 nan 0.000 0.218 286 P C 1.258 178.662 177.300 0.172 0.000 1.149 286 P CA 0.593 63.760 63.100 0.111 0.000 0.817 286 P CB -0.102 31.654 31.700 0.094 0.000 0.785 287 F N 1.602 121.567 119.950 0.026 0.000 2.069 287 F HA -0.177 4.350 4.527 0.000 0.000 0.298 287 F C 1.872 177.690 175.800 0.030 0.000 1.113 287 F CA 1.509 59.524 58.000 0.025 0.000 1.214 287 F CB -1.098 37.918 39.000 0.026 0.000 0.978 287 F HN -0.069 nan 8.300 nan 0.000 0.474 288 E N -0.054 120.058 120.200 -0.146 0.000 2.118 288 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 288 E C 2.171 178.715 176.600 -0.093 0.000 0.992 288 E CA 1.545 57.807 56.400 -0.230 0.000 0.804 288 E CB -0.260 29.375 29.700 -0.107 0.000 0.741 288 E HN 0.575 nan 8.360 nan 0.000 0.458 289 E N 0.390 120.583 120.200 -0.011 0.000 2.058 289 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 289 E C 1.929 178.538 176.600 0.015 0.000 0.997 289 E CA 0.996 57.402 56.400 0.010 0.000 0.801 289 E CB 0.166 29.884 29.700 0.029 0.000 0.746 289 E HN 0.023 nan 8.360 nan 0.000 0.450 290 K N 0.141 120.562 120.400 0.035 0.000 2.155 290 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 290 K C 2.002 178.619 176.600 0.027 0.000 1.052 290 K CA 0.947 57.264 56.287 0.050 0.000 0.948 290 K CB -0.268 32.290 32.500 0.097 0.000 0.728 290 K HN 0.258 nan 8.250 nan 0.000 0.448 291 M N 0.248 119.832 119.600 -0.026 0.000 2.159 291 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 291 M C 2.185 178.487 176.300 0.005 0.000 1.063 291 M CA 1.473 56.746 55.300 -0.046 0.000 1.110 291 M CB -0.475 32.022 32.600 -0.172 0.000 1.374 291 M HN 0.012 nan 8.290 nan 0.000 0.411 292 I N 0.096 120.681 120.570 0.025 0.000 2.202 292 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 292 I C 2.723 178.886 176.117 0.077 0.000 1.091 292 I CA 1.238 62.594 61.300 0.094 0.000 1.368 292 I CB -0.612 37.441 38.000 0.088 0.000 1.058 292 I HN 0.224 nan 8.210 nan 0.000 0.410 293 A N 1.354 124.199 122.820 0.042 0.000 1.933 293 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 293 A C 2.195 179.803 177.584 0.040 0.000 1.175 293 A CA 1.980 54.038 52.037 0.035 0.000 0.628 293 A CB -0.699 18.317 19.000 0.026 0.000 0.814 293 A HN 0.650 nan 8.150 nan 0.000 0.444 294 E N -0.190 120.033 120.200 0.039 0.000 2.152 294 E HA 0.143 4.493 4.350 -0.000 0.000 0.192 294 E C 1.825 178.449 176.600 0.040 0.000 0.983 294 E CA 0.939 57.360 56.400 0.036 0.000 0.818 294 E CB -0.401 29.319 29.700 0.033 0.000 0.758 294 E HN 0.417 nan 8.360 nan 0.000 0.467 295 A N 1.646 124.498 122.820 0.054 0.000 1.969 295 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 295 A C 2.201 179.842 177.584 0.095 0.000 1.169 295 A CA 1.020 53.097 52.037 0.066 0.000 0.635 295 A CB -0.453 18.597 19.000 0.083 0.000 0.810 295 A HN 0.255 nan 8.150 nan 0.000 0.445 296 I N 0.172 120.811 120.570 0.115 0.000 2.264 296 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 296 I C -0.505 175.665 176.117 0.088 0.000 1.111 296 I CA 1.271 62.648 61.300 0.128 0.000 1.382 296 I CB -2.415 35.641 38.000 0.093 0.000 1.060 296 I HN 0.174 nan 8.210 nan 0.000 0.418 297 P HA -0.131 nan 4.420 nan 0.000 0.216 297 P C 1.578 178.898 177.300 0.033 0.000 1.153 297 P CA 1.320 64.443 63.100 0.040 0.000 0.848 297 P CB 0.099 31.815 31.700 0.027 0.000 0.787 298 E N -0.572 119.645 120.200 0.028 0.000 2.051 298 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 298 E C 2.017 178.632 176.600 0.025 0.000 0.991 298 E CA 1.051 57.458 56.400 0.010 0.000 0.799 298 E CB -1.018 28.680 29.700 -0.003 0.000 0.748 298 E HN 0.153 nan 8.360 nan 0.000 0.449 299 L N 0.725 121.988 121.223 0.066 0.000 2.012 299 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 299 L C 2.314 179.258 176.870 0.123 0.000 1.073 299 L CA 1.388 56.299 54.840 0.117 0.000 0.748 299 L CB -0.421 41.765 42.059 0.212 0.000 0.891 299 L HN 0.092 nan 8.230 nan 0.000 0.431 300 K N -0.009 120.455 120.400 0.108 0.000 2.044 300 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 300 K C 2.194 178.826 176.600 0.053 0.000 1.049 300 K CA 1.647 57.987 56.287 0.089 0.000 0.927 300 K CB -0.355 32.184 32.500 0.064 0.000 0.713 300 K HN 0.327 nan 8.250 nan 0.000 0.443 301 A N 0.989 123.824 122.820 0.024 0.000 1.902 301 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 301 A C 2.250 179.806 177.584 -0.047 0.000 1.181 301 A CA 1.874 53.903 52.037 -0.013 0.000 0.623 301 A CB -0.451 18.535 19.000 -0.023 0.000 0.818 301 A HN 0.188 nan 8.150 nan 0.000 0.443 302 S N -0.354 115.322 115.700 -0.039 0.000 2.387 302 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 302 S C 1.792 176.358 174.600 -0.057 0.000 1.026 302 S CA 1.220 59.370 58.200 -0.083 0.000 0.972 302 S CB -0.417 62.742 63.200 -0.069 0.000 0.814 302 S HN 0.535 nan 8.310 nan 0.000 0.477 303 I N 1.040 121.628 120.570 0.030 0.000 2.179 303 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 303 I C 2.254 178.391 176.117 0.033 0.000 1.088 303 I CA 1.136 62.472 61.300 0.059 0.000 1.357 303 I CB -0.156 37.952 38.000 0.180 0.000 1.051 303 I HN 0.120 nan 8.210 nan 0.000 0.409 304 K N 0.881 121.298 120.400 0.028 0.000 2.097 304 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 304 K C 1.967 178.570 176.600 0.004 0.000 1.050 304 K CA 1.072 57.375 56.287 0.027 0.000 0.938 304 K CB -0.266 32.247 32.500 0.023 0.000 0.718 304 K HN 0.116 nan 8.250 nan 0.000 0.442 305 K N -0.167 120.190 120.400 -0.072 0.000 2.074 305 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 305 K C 2.011 178.623 176.600 0.020 0.000 1.048 305 K CA 1.737 57.933 56.287 -0.152 0.000 0.926 305 K CB -0.372 31.864 32.500 -0.441 0.000 0.713 305 K HN 0.286 nan 8.250 nan 0.000 0.444 306 G N 0.670 109.498 108.800 0.048 0.000 2.404 306 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 306 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 306 G C 1.103 176.123 174.900 0.199 0.000 1.174 306 G CA 0.723 45.945 45.100 0.204 0.000 0.780 306 G HN 0.403 nan 8.290 nan 0.000 0.537 307 E N 0.573 120.842 120.200 0.115 0.000 2.058 307 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 307 E C 2.402 179.084 176.600 0.137 0.000 0.997 307 E CA 1.208 57.673 56.400 0.110 0.000 0.801 307 E CB -0.157 29.592 29.700 0.082 0.000 0.746 307 E HN 0.549 nan 8.360 nan 0.000 0.450 308 E N 0.320 120.601 120.200 0.136 0.000 2.070 308 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 308 E C 1.851 178.551 176.600 0.166 0.000 1.004 308 E CA 1.145 57.619 56.400 0.122 0.000 0.805 308 E CB -0.259 29.504 29.700 0.104 0.000 0.744 308 E HN 0.183 nan 8.360 nan 0.000 0.451 309 F N 1.097 121.122 119.950 0.126 0.000 2.065 309 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 309 F C 2.097 177.940 175.800 0.071 0.000 1.112 309 F CA 1.430 59.512 58.000 0.136 0.000 1.212 309 F CB -0.256 38.882 39.000 0.231 0.000 0.975 309 F HN -0.176 nan 8.300 nan 0.000 0.476 310 V N 0.013 120.113 119.914 0.311 0.000 2.548 310 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 310 V C 1.916 178.030 176.094 0.034 0.000 1.055 310 V CA 1.860 64.256 62.300 0.160 0.000 1.065 310 V CB -0.707 31.229 31.823 0.187 0.000 0.681 310 V HN 0.238 nan 8.190 nan 0.000 0.462 311 K N 1.224 121.648 120.400 0.040 0.000 2.589 311 K HA -0.016 4.304 4.320 -0.000 0.000 0.192 311 K C 0.504 177.086 176.600 -0.031 0.000 1.029 311 K CA 0.971 57.263 56.287 0.008 0.000 1.031 311 K CB -0.177 32.338 32.500 0.025 0.000 0.821 311 K HN 0.796 nan 8.250 nan 0.000 0.502 312 N N -0.378 118.271 118.700 -0.085 0.000 2.110 312 N HA 0.095 4.835 4.740 -0.000 0.000 0.230 312 N C -0.378 175.003 175.510 -0.215 0.000 1.353 312 N CA -0.343 52.635 53.050 -0.121 0.000 0.807 312 N CB 0.562 38.990 38.487 -0.099 0.000 1.244 312 N HN -0.090 nan 8.380 nan 0.000 0.504 313 M N 0.000 119.434 119.600 -0.277 0.000 2.572 313 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 313 M CA 0.000 55.103 55.300 -0.329 0.000 0.988 313 M CB 0.000 32.231 32.600 -0.615 0.000 1.302 313 M HN 0.000 nan 8.290 nan 0.000 0.411