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 1eqb_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKREMNIADY DAELWQAMEQ EKVRQEEHIE LIASENYTSP RVMQAQGSQL DATA SEQUENCE TNKYAEGYPG KRYFGGCEYV DIVEQLAIDR AKELFGADYA NVQPHSGSQA DATA SEQUENCE NFAVYTALLE PGDTVLGMNL AHGGHLTHGS PVNFSGKLYN IVPYGIDATG DATA SEQUENCE HIDYADLEKQ AKEHKPKMII GGFSAYSGVV DWAKMREIAD SIGAYLFVDM DATA SEQUENCE AHVAGLVAAG VYPNPVPHAH VVTTTTHKTL AGPRGGLILA KGGSEELYKK DATA SEQUENCE LNSAVFPGGQ GGPLMHVIAG KAVALKEAME PEFKTYQQQV AKNAKAMVEV DATA SEQUENCE FLERGYKVVS GGTDNHLFLV DLVDKNLTGK EADAALGRAN ITVNKNSVPN DATA SEQUENCE DPKSPFVTSG IRVGTPAITR RGFKEAEAKE LAGWMCDVLD SINDEAVIER DATA SEQUENCE IKGKVLDICA RYPVYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.834 176.870 -0.060 0.000 1.165 2 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 2 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 3 K N 0.888 121.257 120.400 -0.051 0.000 6.419 3 K HA -0.202 4.118 4.320 0.000 0.000 0.697 3 K C 0.947 177.511 176.600 -0.060 0.000 2.234 3 K CA 1.368 57.624 56.287 -0.053 0.000 1.630 3 K CB -1.641 30.827 32.500 -0.054 0.000 1.843 3 K HN 0.373 nan 8.250 nan 0.000 0.295 4 R N 1.119 121.588 120.500 -0.052 0.000 2.189 4 R HA -0.124 4.216 4.340 0.000 0.000 0.223 4 R C 2.180 178.445 176.300 -0.058 0.000 1.092 4 R CA 1.778 57.846 56.100 -0.053 0.000 0.989 4 R CB 0.123 30.397 30.300 -0.044 0.000 0.876 4 R HN 1.005 nan 8.270 nan 0.000 0.457 5 E N 0.210 120.375 120.200 -0.058 0.000 2.515 5 E HA -0.062 4.288 4.350 0.000 0.000 0.201 5 E C 0.204 176.757 176.600 -0.080 0.000 1.071 5 E CA 0.172 56.534 56.400 -0.063 0.000 0.880 5 E CB -0.164 29.503 29.700 -0.055 0.000 0.828 5 E HN 0.201 nan 8.360 nan 0.000 0.540 6 M N 3.059 122.604 119.600 -0.091 0.000 2.239 6 M HA 0.090 4.570 4.480 0.000 0.000 0.348 6 M C -0.069 176.161 176.300 -0.116 0.000 1.239 6 M CA 0.182 55.411 55.300 -0.118 0.000 1.114 6 M CB 0.232 32.743 32.600 -0.147 0.000 1.641 6 M HN 0.168 nan 8.290 nan 0.000 0.453 7 N N 3.101 121.725 118.700 -0.127 0.000 2.610 7 N HA 0.388 5.128 4.740 0.000 0.000 0.264 7 N C -0.063 175.372 175.510 -0.125 0.000 1.348 7 N CA -0.728 52.239 53.050 -0.138 0.000 0.819 7 N CB 1.131 39.499 38.487 -0.197 0.000 1.521 7 N HN 0.595 nan 8.380 nan 0.000 0.497 8 I N 0.614 121.109 120.570 -0.125 0.000 2.233 8 I HA -0.164 4.006 4.170 0.000 0.000 0.243 8 I C 2.587 178.583 176.117 -0.203 0.000 1.093 8 I CA 1.501 62.789 61.300 -0.019 0.000 1.380 8 I CB -0.540 37.579 38.000 0.197 0.000 1.067 8 I HN 0.744 nan 8.210 nan 0.000 0.413 9 A N 1.936 124.272 122.820 -0.807 0.000 1.896 9 A HA -0.335 3.985 4.320 0.000 0.000 0.220 9 A C 1.792 179.119 177.584 -0.428 0.000 1.206 9 A CA 2.818 54.174 52.037 -1.135 0.000 0.647 9 A CB -1.059 17.002 19.000 -1.564 0.000 0.828 9 A HN 0.663 nan 8.150 nan 0.000 0.455 10 D N -3.958 116.279 120.400 -0.271 0.000 2.340 10 D HA 0.022 4.662 4.640 0.000 0.000 0.220 10 D C 1.151 177.445 176.300 -0.009 0.000 1.039 10 D CA 0.664 54.594 54.000 -0.117 0.000 0.866 10 D CB -0.165 40.578 40.800 -0.094 0.000 0.913 10 D HN 0.577 nan 8.370 nan 0.000 0.523 11 Y N -0.002 120.227 120.300 -0.117 0.000 2.589 11 Y HA 0.240 4.790 4.550 0.000 0.000 0.271 11 Y C -0.351 175.531 175.900 -0.030 0.000 1.107 11 Y CA -0.125 57.936 58.100 -0.066 0.000 1.273 11 Y CB 1.000 39.421 38.460 -0.065 0.000 1.266 11 Y HN -0.118 nan 8.280 nan 0.000 0.504 12 D N 0.363 120.740 120.400 -0.038 0.000 2.621 12 D HA 0.347 4.987 4.640 0.000 0.000 0.274 12 D C 0.906 177.246 176.300 0.068 0.000 1.215 12 D CA 0.494 54.466 54.000 -0.048 0.000 0.810 12 D CB 0.623 41.467 40.800 0.072 0.000 1.248 12 D HN 0.292 nan 8.370 nan 0.000 0.517 13 A N 1.658 124.500 122.820 0.037 0.000 1.997 13 A HA -0.239 4.081 4.320 0.000 0.000 0.221 13 A C 1.888 179.555 177.584 0.139 0.000 1.172 13 A CA 1.528 53.634 52.037 0.115 0.000 0.645 13 A CB -0.206 18.826 19.000 0.053 0.000 0.813 13 A HN 0.558 nan 8.150 nan 0.000 0.454 14 E N -1.012 119.232 120.200 0.073 0.000 2.015 14 E HA -0.172 4.178 4.350 0.000 0.000 0.191 14 E C 2.001 178.645 176.600 0.074 0.000 0.991 14 E CA 1.211 57.644 56.400 0.055 0.000 0.802 14 E CB -0.319 29.394 29.700 0.023 0.000 0.759 14 E HN 0.506 nan 8.360 nan 0.000 0.447 15 L N 1.204 122.483 121.223 0.094 0.000 2.042 15 L HA -0.170 4.170 4.340 0.000 0.000 0.210 15 L C 1.971 178.923 176.870 0.137 0.000 1.076 15 L CA 1.742 56.643 54.840 0.102 0.000 0.749 15 L CB -0.608 41.525 42.059 0.122 0.000 0.893 15 L HN 0.356 nan 8.230 nan 0.000 0.432 16 W N 0.152 121.453 121.300 0.002 0.000 2.381 16 W HA -0.243 4.417 4.660 0.000 0.000 0.301 16 W C 2.365 178.881 176.519 -0.005 0.000 1.205 16 W CA 1.712 59.058 57.345 0.001 0.000 1.285 16 W CB -0.138 29.325 29.460 0.005 0.000 1.133 16 W HN 0.411 nan 8.180 nan 0.000 0.521 17 Q N 0.501 120.318 119.800 0.028 0.000 2.084 17 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 17 Q C 2.395 178.309 176.000 -0.142 0.000 0.978 17 Q CA 2.185 57.941 55.803 -0.078 0.000 0.844 17 Q CB -0.419 28.330 28.738 0.018 0.000 0.898 17 Q HN 0.204 nan 8.270 nan 0.000 0.426 18 A N 0.589 123.356 122.820 -0.088 0.000 1.902 18 A HA -0.193 4.127 4.320 0.000 0.000 0.217 18 A C 2.068 179.566 177.584 -0.144 0.000 1.181 18 A CA 1.550 53.534 52.037 -0.087 0.000 0.623 18 A CB -0.522 18.453 19.000 -0.042 0.000 0.818 18 A HN 0.444 nan 8.150 nan 0.000 0.443 19 M N -0.912 118.572 119.600 -0.194 0.000 2.067 19 M HA -0.157 4.323 4.480 0.000 0.000 0.260 19 M C 2.125 178.212 176.300 -0.355 0.000 1.069 19 M CA 1.532 56.679 55.300 -0.254 0.000 1.117 19 M CB -0.488 31.942 32.600 -0.283 0.000 1.334 19 M HN 0.311 nan 8.290 nan 0.000 0.407 20 E N 0.532 120.401 120.200 -0.552 0.000 2.130 20 E HA -0.222 4.128 4.350 0.000 0.000 0.196 20 E C 1.935 178.375 176.600 -0.266 0.000 0.998 20 E CA 1.393 57.497 56.400 -0.493 0.000 0.806 20 E CB -0.392 28.958 29.700 -0.583 0.000 0.738 20 E HN 0.631 nan 8.360 nan 0.000 0.459 21 Q N 0.075 119.750 119.800 -0.209 0.000 2.119 21 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 21 Q C 2.099 178.021 176.000 -0.131 0.000 0.972 21 Q CA 1.295 57.015 55.803 -0.138 0.000 0.847 21 Q CB -0.088 28.587 28.738 -0.106 0.000 0.903 21 Q HN 0.093 nan 8.270 nan 0.000 0.433 22 E N 1.581 121.701 120.200 -0.134 0.000 2.153 22 E HA -0.190 4.160 4.350 0.000 0.000 0.194 22 E C 1.683 178.224 176.600 -0.098 0.000 0.988 22 E CA 1.320 57.655 56.400 -0.108 0.000 0.811 22 E CB -0.012 29.633 29.700 -0.091 0.000 0.746 22 E HN 0.158 nan 8.360 nan 0.000 0.466 23 K N -0.463 119.862 120.400 -0.125 0.000 2.097 23 K HA -0.082 4.238 4.320 0.000 0.000 0.206 23 K C 1.865 178.423 176.600 -0.071 0.000 1.049 23 K CA 1.397 57.620 56.287 -0.106 0.000 0.933 23 K CB 0.045 32.448 32.500 -0.161 0.000 0.717 23 K HN 0.087 nan 8.250 nan 0.000 0.442 24 V N 0.959 120.821 119.914 -0.086 0.000 2.488 24 V HA -0.111 4.009 4.120 0.000 0.000 0.246 24 V C 2.444 178.496 176.094 -0.070 0.000 1.046 24 V CA 1.260 63.524 62.300 -0.061 0.000 1.053 24 V CB -0.450 31.337 31.823 -0.060 0.000 0.679 24 V HN 0.346 nan 8.190 nan 0.000 0.458 25 R N 0.152 120.575 120.500 -0.128 0.000 2.091 25 R HA -0.210 4.130 4.340 0.000 0.000 0.238 25 R C 2.295 178.496 176.300 -0.165 0.000 1.136 25 R CA 1.883 57.824 56.100 -0.265 0.000 0.959 25 R CB -0.225 29.880 30.300 -0.325 0.000 0.856 25 R HN 0.571 nan 8.270 nan 0.000 0.437 26 Q N -0.547 119.225 119.800 -0.047 0.000 2.291 26 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 26 Q C 1.585 177.613 176.000 0.047 0.000 0.976 26 Q CA 1.034 56.877 55.803 0.067 0.000 0.875 26 Q CB 0.207 29.017 28.738 0.120 0.000 0.927 26 Q HN 0.326 nan 8.270 nan 0.000 0.450 27 E N 0.390 120.601 120.200 0.018 0.000 2.127 27 E HA -0.056 4.294 4.350 0.000 0.000 0.191 27 E C 1.149 177.797 176.600 0.081 0.000 0.964 27 E CA 0.657 57.072 56.400 0.026 0.000 0.832 27 E CB 0.273 29.984 29.700 0.019 0.000 0.790 27 E HN 0.427 nan 8.360 nan 0.000 0.465 28 E N -0.046 120.210 120.200 0.095 0.000 2.489 28 E HA 0.042 4.393 4.350 0.000 0.000 0.193 28 E C 0.181 176.975 176.600 0.323 0.000 1.057 28 E CA 0.169 56.672 56.400 0.171 0.000 0.866 28 E CB 0.210 30.000 29.700 0.149 0.000 0.916 28 E HN 0.296 nan 8.360 nan 0.000 0.500 29 H N 0.333 119.445 119.070 0.070 0.000 2.569 29 H HA 0.292 4.848 4.556 0.000 0.000 0.357 29 H C -0.316 175.062 175.328 0.084 0.000 1.153 29 H CA -1.041 55.052 56.048 0.074 0.000 1.193 29 H CB 1.793 31.594 29.762 0.065 0.000 1.602 29 H HN -0.058 nan 8.280 nan 0.000 0.523 30 I N 3.282 123.937 120.570 0.142 0.000 2.281 30 I HA 0.020 4.190 4.170 0.000 0.000 0.293 30 I C 0.265 176.415 176.117 0.055 0.000 1.085 30 I CA -0.182 61.161 61.300 0.071 0.000 1.257 30 I CB 0.459 38.508 38.000 0.081 0.000 1.430 30 I HN 0.464 nan 8.210 nan 0.000 0.489 31 E N 7.150 127.386 120.200 0.060 0.000 2.180 31 E HA 0.210 4.560 4.350 0.000 0.000 0.283 31 E C 0.270 176.837 176.600 -0.055 0.000 1.061 31 E CA -0.135 56.276 56.400 0.018 0.000 0.861 31 E CB 1.886 31.583 29.700 -0.005 0.000 1.056 31 E HN 0.513 nan 8.360 nan 0.000 0.407 32 L N 4.037 125.228 121.223 -0.053 0.000 3.066 32 L HA 0.326 4.666 4.340 0.000 0.000 0.265 32 L C 0.315 177.122 176.870 -0.104 0.000 1.232 32 L CA -0.099 54.688 54.840 -0.088 0.000 1.031 32 L CB 0.344 42.354 42.059 -0.081 0.000 1.379 32 L HN 0.360 nan 8.230 nan 0.000 0.563 33 I N 0.771 121.296 120.570 -0.076 0.000 2.363 33 I HA 0.079 4.249 4.170 0.000 0.000 0.292 33 I C 1.635 177.727 176.117 -0.040 0.000 1.075 33 I CA -0.127 61.139 61.300 -0.057 0.000 1.333 33 I CB 1.532 39.513 38.000 -0.032 0.000 1.415 33 I HN 0.193 nan 8.210 nan 0.000 0.502 34 A N 4.740 127.551 122.820 -0.015 0.000 1.997 34 A HA -0.214 4.106 4.320 0.000 0.000 0.221 34 A C 2.209 179.870 177.584 0.127 0.000 1.172 34 A CA 2.322 54.415 52.037 0.093 0.000 0.645 34 A CB -0.498 18.563 19.000 0.102 0.000 0.813 34 A HN 0.796 nan 8.150 nan 0.000 0.454 35 S N -1.178 114.552 115.700 0.050 0.000 2.593 35 S HA 0.194 4.664 4.470 0.000 0.000 0.217 35 S C 0.443 174.976 174.600 -0.112 0.000 0.966 35 S CA -0.046 58.070 58.200 -0.140 0.000 0.914 35 S CB 0.043 63.190 63.200 -0.088 0.000 0.776 35 S HN 0.640 nan 8.310 nan 0.000 0.523 36 E N 0.729 120.882 120.200 -0.078 0.000 2.239 36 E HA 0.582 4.932 4.350 0.000 0.000 0.261 36 E C -0.410 176.088 176.600 -0.169 0.000 1.016 36 E CA -0.820 55.521 56.400 -0.098 0.000 0.882 36 E CB 0.837 30.475 29.700 -0.103 0.000 1.190 36 E HN 0.176 nan 8.360 nan 0.000 0.415 37 N N -0.664 117.895 118.700 -0.236 0.000 3.441 37 N HA 0.205 4.945 4.740 0.000 0.000 0.313 37 N C -2.032 173.234 175.510 -0.407 0.000 1.526 37 N CA -0.453 52.403 53.050 -0.324 0.000 0.871 37 N CB 0.666 39.105 38.487 -0.080 0.000 1.779 37 N HN 0.284 nan 8.380 nan 0.000 0.529 38 Y N 0.325 120.648 120.300 0.038 0.000 2.402 38 Y HA 0.306 4.856 4.550 0.000 0.000 0.325 38 Y C 0.559 176.503 175.900 0.073 0.000 1.009 38 Y CA -0.569 57.559 58.100 0.047 0.000 1.278 38 Y CB 1.277 39.663 38.460 -0.124 0.000 1.105 38 Y HN 0.287 nan 8.280 nan 0.000 0.476 39 T N 2.139 116.864 114.554 0.286 0.000 2.898 39 T HA 0.287 4.637 4.350 0.000 0.000 0.301 39 T C 0.570 175.427 174.700 0.261 0.000 1.049 39 T CA -0.346 61.878 62.100 0.206 0.000 1.095 39 T CB 0.311 69.269 68.868 0.150 0.000 0.976 39 T HN 0.751 nan 8.240 nan 0.000 0.539 40 S N 4.151 119.950 115.700 0.166 0.000 2.584 40 S HA 0.242 4.712 4.470 0.000 0.000 0.270 40 S C -1.817 172.885 174.600 0.170 0.000 1.346 40 S CA -1.011 57.293 58.200 0.174 0.000 1.018 40 S CB 0.603 63.854 63.200 0.084 0.000 0.899 40 S HN 0.552 nan 8.310 nan 0.000 0.542 41 P HA -0.017 nan 4.420 nan 0.000 0.225 41 P C 1.288 178.611 177.300 0.039 0.000 1.148 41 P CA 0.876 64.018 63.100 0.070 0.000 0.779 41 P CB 0.063 31.805 31.700 0.070 0.000 0.780 42 R N -0.825 119.702 120.500 0.045 0.000 2.092 42 R HA -0.028 4.312 4.340 0.000 0.000 0.231 42 R C 1.917 178.229 176.300 0.020 0.000 1.119 42 R CA 1.083 57.198 56.100 0.024 0.000 0.970 42 R CB -1.046 29.265 30.300 0.018 0.000 0.864 42 R HN 0.151 nan 8.270 nan 0.000 0.440 43 V N 1.247 121.178 119.914 0.030 0.000 2.453 43 V HA -0.180 3.940 4.120 0.000 0.000 0.247 43 V C 2.273 178.378 176.094 0.018 0.000 1.048 43 V CA 1.516 63.830 62.300 0.023 0.000 1.049 43 V CB -0.303 31.541 31.823 0.035 0.000 0.672 43 V HN 0.289 nan 8.190 nan 0.000 0.457 44 M N -0.687 118.925 119.600 0.019 0.000 2.132 44 M HA -0.211 4.270 4.480 0.000 0.000 0.263 44 M C 2.351 178.654 176.300 0.005 0.000 1.065 44 M CA 1.725 57.026 55.300 0.002 0.000 1.122 44 M CB -0.487 32.095 32.600 -0.029 0.000 1.365 44 M HN 0.333 nan 8.290 nan 0.000 0.411 45 Q N 0.592 120.395 119.800 0.004 0.000 2.096 45 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 45 Q C 2.069 178.077 176.000 0.012 0.000 0.982 45 Q CA 2.084 57.889 55.803 0.004 0.000 0.850 45 Q CB -0.081 28.659 28.738 0.003 0.000 0.901 45 Q HN 0.540 nan 8.270 nan 0.000 0.422 46 A N 0.586 123.415 122.820 0.016 0.000 1.858 46 A HA -0.249 4.071 4.320 0.000 0.000 0.216 46 A C 1.919 179.535 177.584 0.053 0.000 1.190 46 A CA 1.706 53.758 52.037 0.024 0.000 0.617 46 A CB -0.718 18.290 19.000 0.013 0.000 0.827 46 A HN 0.529 nan 8.150 nan 0.000 0.443 47 Q N -1.035 118.795 119.800 0.050 0.000 2.297 47 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 47 Q C 1.572 177.659 176.000 0.145 0.000 0.981 47 Q CA 0.932 56.798 55.803 0.106 0.000 0.876 47 Q CB -0.287 28.477 28.738 0.043 0.000 0.921 47 Q HN 0.673 nan 8.270 nan 0.000 0.446 48 G N 0.368 109.204 108.800 0.061 0.000 3.434 48 G HA2 0.077 4.037 3.960 0.000 0.000 0.258 48 G HA3 0.077 4.037 3.960 0.000 0.000 0.258 48 G C 0.236 175.135 174.900 -0.002 0.000 1.128 48 G CA 0.021 45.136 45.100 0.025 0.000 0.792 48 G HN 0.257 nan 8.290 nan 0.000 0.539 49 S N -1.003 114.703 115.700 0.011 0.000 2.686 49 S HA 0.220 4.690 4.470 0.000 0.000 0.270 49 S C 0.992 175.560 174.600 -0.053 0.000 1.194 49 S CA -0.461 57.732 58.200 -0.012 0.000 0.990 49 S CB 1.189 64.394 63.200 0.009 0.000 1.029 49 S HN 0.213 nan 8.310 nan 0.000 0.560 50 Q N -0.167 119.603 119.800 -0.051 0.000 2.482 50 Q HA 0.188 4.528 4.340 0.000 0.000 0.209 50 Q C 1.392 177.347 176.000 -0.076 0.000 0.961 50 Q CA 0.205 55.966 55.803 -0.071 0.000 0.945 50 Q CB -0.561 28.145 28.738 -0.053 0.000 1.012 50 Q HN 0.626 nan 8.270 nan 0.000 0.515 51 L N -0.166 121.029 121.223 -0.047 0.000 2.456 51 L HA -0.119 4.221 4.340 0.000 0.000 0.224 51 L C 2.326 179.144 176.870 -0.087 0.000 1.148 51 L CA 0.893 55.719 54.840 -0.023 0.000 0.825 51 L CB -0.528 41.559 42.059 0.046 0.000 0.937 51 L HN 0.203 nan 8.230 nan 0.000 0.450 52 T N -0.432 113.962 114.554 -0.267 0.000 3.072 52 T HA -0.069 4.281 4.350 0.000 0.000 0.266 52 T C 1.581 176.104 174.700 -0.295 0.000 1.127 52 T CA 1.007 62.776 62.100 -0.552 0.000 1.107 52 T CB -0.144 68.214 68.868 -0.851 0.000 0.910 52 T HN 0.336 nan 8.240 nan 0.000 0.513 53 N N 0.718 119.307 118.700 -0.186 0.000 2.416 53 N HA 0.063 4.803 4.740 0.000 0.000 0.177 53 N C 0.572 176.014 175.510 -0.113 0.000 1.036 53 N CA 0.405 53.377 53.050 -0.129 0.000 0.901 53 N CB 0.059 38.495 38.487 -0.085 0.000 0.976 53 N HN 0.226 nan 8.380 nan 0.000 0.444 54 K N 0.915 121.246 120.400 -0.116 0.000 2.276 54 K HA 0.114 4.434 4.320 0.000 0.000 0.283 54 K C -1.006 175.461 176.600 -0.223 0.000 1.044 54 K CA -0.326 55.893 56.287 -0.112 0.000 0.944 54 K CB 0.194 32.656 32.500 -0.063 0.000 1.012 54 K HN -0.016 nan 8.250 nan 0.000 0.472 55 Y N 0.801 120.903 120.300 -0.330 0.000 2.341 55 Y HA 0.356 4.906 4.550 0.000 0.000 0.340 55 Y C 0.118 175.648 175.900 -0.617 0.000 0.997 55 Y CA -0.358 57.385 58.100 -0.595 0.000 1.149 55 Y CB 1.511 39.347 38.460 -1.041 0.000 1.171 55 Y HN 0.604 nan 8.280 nan 0.000 0.494 56 A N 4.960 127.618 122.820 -0.271 0.000 3.410 56 A HA 0.313 4.633 4.320 0.000 0.000 0.276 56 A C -0.472 177.068 177.584 -0.073 0.000 0.995 56 A CA -0.657 51.325 52.037 -0.091 0.000 0.934 56 A CB -0.207 18.738 19.000 -0.091 0.000 1.191 56 A HN 0.774 nan 8.150 nan 0.000 0.511 57 E N 0.381 120.632 120.200 0.084 0.000 2.398 57 E HA 0.446 4.796 4.350 0.000 0.000 0.263 57 E C 0.927 177.426 176.600 -0.168 0.000 1.046 57 E CA 1.031 57.258 56.400 -0.288 0.000 0.908 57 E CB 0.836 30.422 29.700 -0.190 0.000 0.963 57 E HN 1.119 nan 8.360 nan 0.000 0.431 58 G N 1.197 109.669 108.800 -0.547 0.000 2.472 58 G HA2 -0.206 3.754 3.960 0.000 0.000 0.205 58 G HA3 -0.206 3.754 3.960 0.000 0.000 0.205 58 G C -1.503 173.160 174.900 -0.395 0.000 1.270 58 G CA -0.771 44.324 45.100 -0.008 0.000 0.974 58 G HN 0.419 nan 8.290 nan 0.000 0.542 59 Y N 0.710 121.086 120.300 0.127 0.000 2.602 59 Y HA 0.620 5.170 4.550 0.000 0.000 0.342 59 Y C -1.771 174.155 175.900 0.043 0.000 1.029 59 Y CA -1.645 56.497 58.100 0.069 0.000 1.080 59 Y CB 2.049 40.559 38.460 0.083 0.000 1.284 59 Y HN 0.456 nan 8.280 nan 0.000 0.485 60 P HA 0.013 nan 4.420 nan 0.000 0.256 60 P C 0.666 178.015 177.300 0.081 0.000 1.173 60 P CA 1.982 65.131 63.100 0.083 0.000 0.768 60 P CB 0.334 32.071 31.700 0.062 0.000 0.758 61 G N 3.748 112.577 108.800 0.048 0.000 2.308 61 G HA2 -0.222 3.738 3.960 0.000 0.000 0.221 61 G HA3 -0.222 3.738 3.960 0.000 0.000 0.221 61 G C 0.088 175.007 174.900 0.033 0.000 1.032 61 G CA -0.191 44.929 45.100 0.033 0.000 0.623 61 G HN 0.506 nan 8.290 nan 0.000 0.506 62 K N 1.706 122.148 120.400 0.070 0.000 2.800 62 K HA 0.528 4.849 4.320 0.000 0.000 0.185 62 K C 0.431 177.067 176.600 0.061 0.000 1.082 62 K CA -0.383 55.934 56.287 0.050 0.000 0.978 62 K CB 0.677 33.240 32.500 0.105 0.000 1.364 62 K HN 0.256 nan 8.250 nan 0.000 0.592 63 R N -0.044 120.473 120.500 0.027 0.000 2.553 63 R HA 0.300 4.640 4.340 0.000 0.000 0.263 63 R C 0.080 176.383 176.300 0.005 0.000 1.066 63 R CA -0.472 55.688 56.100 0.099 0.000 1.135 63 R CB 0.296 30.669 30.300 0.121 0.000 1.148 63 R HN 0.326 nan 8.270 nan 0.000 0.558 64 Y N -0.551 119.808 120.300 0.098 0.000 2.507 64 Y HA 0.297 4.848 4.550 0.000 0.000 0.254 64 Y C -0.409 175.232 175.900 -0.432 0.000 1.171 64 Y CA 0.030 58.057 58.100 -0.122 0.000 1.238 64 Y CB 0.412 38.775 38.460 -0.160 0.000 1.148 64 Y HN 0.292 nan 8.280 nan 0.000 0.525 65 F N -1.366 118.647 119.950 0.105 0.000 2.613 65 F HA 0.682 5.209 4.527 0.000 0.000 0.314 65 F C 0.666 176.481 175.800 0.026 0.000 1.075 65 F CA -1.731 56.306 58.000 0.061 0.000 0.945 65 F CB 0.935 39.979 39.000 0.074 0.000 1.310 65 F HN -0.208 nan 8.300 nan 0.000 0.467 66 G N -0.698 108.225 108.800 0.205 0.000 2.477 66 G HA2 0.470 4.431 3.960 0.000 0.000 0.304 66 G HA3 0.470 4.431 3.960 0.000 0.000 0.304 66 G C 0.523 175.481 174.900 0.097 0.000 1.175 66 G CA -0.327 44.836 45.100 0.105 0.000 0.907 66 G HN 1.510 nan 8.290 nan 0.000 0.509 67 G N -1.817 107.008 108.800 0.041 0.000 2.137 67 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 67 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 67 G C 0.581 175.481 174.900 -0.001 0.000 1.002 67 G CA 0.325 45.439 45.100 0.024 0.000 0.702 67 G HN 0.996 nan 8.290 nan 0.000 0.515 68 C N 0.522 119.809 119.300 -0.022 0.000 2.404 68 C HA 0.415 4.875 4.460 0.000 0.000 0.325 68 C C 1.961 176.874 174.990 -0.128 0.000 1.363 68 C CA 0.025 59.020 59.018 -0.038 0.000 1.775 68 C CB -0.725 27.020 27.740 0.009 0.000 2.254 68 C HN 0.625 nan 8.230 nan 0.000 0.568 69 E N 0.456 120.482 120.200 -0.290 0.000 2.072 69 E HA -0.122 4.228 4.350 0.000 0.000 0.191 69 E C 1.106 177.384 176.600 -0.537 0.000 0.985 69 E CA 1.541 57.639 56.400 -0.503 0.000 0.801 69 E CB -0.172 29.029 29.700 -0.831 0.000 0.750 69 E HN 0.706 nan 8.360 nan 0.000 0.452 70 Y N -0.325 119.978 120.300 0.005 0.000 2.397 70 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 70 Y C 2.228 178.126 175.900 -0.003 0.000 1.115 70 Y CA 0.519 58.620 58.100 0.000 0.000 1.208 70 Y CB -0.616 37.843 38.460 -0.002 0.000 1.046 70 Y HN 0.002 nan 8.280 nan 0.000 0.552 71 V N -2.443 117.517 119.914 0.076 0.000 2.809 71 V HA -0.130 3.990 4.120 0.000 0.000 0.256 71 V C 1.399 177.499 176.094 0.010 0.000 1.080 71 V CA 1.909 64.233 62.300 0.038 0.000 1.102 71 V CB -0.403 31.426 31.823 0.009 0.000 0.705 71 V HN 0.095 nan 8.190 nan 0.000 0.475 72 D N 0.785 121.179 120.400 -0.010 0.000 2.144 72 D HA 0.017 4.657 4.640 0.000 0.000 0.200 72 D C 2.008 178.310 176.300 0.005 0.000 0.978 72 D CA 1.453 55.447 54.000 -0.011 0.000 0.833 72 D CB -0.183 40.597 40.800 -0.033 0.000 0.961 72 D HN 0.497 nan 8.370 nan 0.000 0.470 73 I N -0.117 120.464 120.570 0.017 0.000 2.202 73 I HA -0.218 3.952 4.170 0.000 0.000 0.242 73 I C 2.222 178.357 176.117 0.031 0.000 1.091 73 I CA 0.514 61.834 61.300 0.035 0.000 1.368 73 I CB -0.097 37.949 38.000 0.075 0.000 1.058 73 I HN -0.084 nan 8.210 nan 0.000 0.410 74 V N 0.788 120.725 119.914 0.037 0.000 2.255 74 V HA -0.341 3.779 4.120 0.000 0.000 0.247 74 V C 2.480 178.579 176.094 0.007 0.000 1.051 74 V CA 2.354 64.668 62.300 0.023 0.000 1.018 74 V CB -0.707 31.132 31.823 0.026 0.000 0.641 74 V HN 0.500 nan 8.190 nan 0.000 0.445 75 E N -0.403 119.798 120.200 0.003 0.000 2.153 75 E HA -0.312 4.038 4.350 0.000 0.000 0.194 75 E C 2.224 178.824 176.600 -0.000 0.000 0.988 75 E CA 1.405 57.803 56.400 -0.004 0.000 0.811 75 E CB -0.049 29.647 29.700 -0.007 0.000 0.746 75 E HN 0.564 nan 8.360 nan 0.000 0.466 76 Q N 0.577 120.380 119.800 0.006 0.000 2.079 76 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 76 Q C 2.103 178.099 176.000 -0.005 0.000 0.974 76 Q CA 1.265 57.070 55.803 0.002 0.000 0.840 76 Q CB -0.223 28.520 28.738 0.008 0.000 0.898 76 Q HN 0.382 nan 8.270 nan 0.000 0.430 77 L N -0.442 120.780 121.223 -0.002 0.000 2.012 77 L HA -0.216 4.124 4.340 0.000 0.000 0.210 77 L C 2.321 179.183 176.870 -0.013 0.000 1.073 77 L CA 1.285 56.121 54.840 -0.006 0.000 0.748 77 L CB -0.756 41.302 42.059 -0.002 0.000 0.891 77 L HN 0.326 nan 8.230 nan 0.000 0.431 78 A N 0.086 122.898 122.820 -0.014 0.000 1.902 78 A HA -0.200 4.120 4.320 0.000 0.000 0.217 78 A C 2.175 179.745 177.584 -0.023 0.000 1.181 78 A CA 1.609 53.636 52.037 -0.017 0.000 0.623 78 A CB -0.663 18.327 19.000 -0.018 0.000 0.818 78 A HN 0.377 nan 8.150 nan 0.000 0.443 79 I N -0.221 120.330 120.570 -0.032 0.000 2.179 79 I HA -0.232 3.938 4.170 0.000 0.000 0.242 79 I C 1.954 178.041 176.117 -0.049 0.000 1.088 79 I CA 1.529 62.794 61.300 -0.058 0.000 1.357 79 I CB -0.508 37.449 38.000 -0.072 0.000 1.051 79 I HN 0.262 nan 8.210 nan 0.000 0.409 80 D N 0.838 121.218 120.400 -0.033 0.000 2.097 80 D HA -0.147 4.493 4.640 0.000 0.000 0.195 80 D C 2.330 178.619 176.300 -0.020 0.000 0.989 80 D CA 1.126 55.111 54.000 -0.025 0.000 0.827 80 D CB -0.285 40.505 40.800 -0.017 0.000 0.966 80 D HN 0.324 nan 8.370 nan 0.000 0.456 81 R N 0.991 121.478 120.500 -0.021 0.000 2.081 81 R HA 0.001 4.342 4.340 0.000 0.000 0.235 81 R C 2.296 178.588 176.300 -0.014 0.000 1.131 81 R CA 1.078 57.161 56.100 -0.029 0.000 0.960 81 R CB -0.645 29.632 30.300 -0.039 0.000 0.856 81 R HN 0.109 nan 8.270 nan 0.000 0.436 82 A N 2.298 125.127 122.820 0.015 0.000 1.908 82 A HA -0.190 4.130 4.320 0.000 0.000 0.218 82 A C 2.111 179.772 177.584 0.129 0.000 1.181 82 A CA 1.517 53.611 52.037 0.095 0.000 0.627 82 A CB -0.309 18.726 19.000 0.059 0.000 0.818 82 A HN 0.251 nan 8.150 nan 0.000 0.445 83 K N -0.767 119.659 120.400 0.043 0.000 2.057 83 K HA -0.165 4.155 4.320 0.000 0.000 0.206 83 K C 2.132 178.761 176.600 0.047 0.000 1.050 83 K CA 1.487 57.800 56.287 0.043 0.000 0.935 83 K CB -0.154 32.342 32.500 -0.006 0.000 0.715 83 K HN 0.714 nan 8.250 nan 0.000 0.439 84 E N 1.076 121.281 120.200 0.010 0.000 2.106 84 E HA -0.175 4.176 4.350 0.000 0.000 0.192 84 E C 1.995 178.566 176.600 -0.048 0.000 0.984 84 E CA 0.527 56.921 56.400 -0.011 0.000 0.806 84 E CB 0.069 29.754 29.700 -0.024 0.000 0.750 84 E HN 0.081 nan 8.360 nan 0.000 0.458 85 L N -0.329 120.830 121.223 -0.106 0.000 2.141 85 L HA -0.041 4.299 4.340 0.000 0.000 0.209 85 L C 1.223 177.847 176.870 -0.410 0.000 1.094 85 L CA 1.589 56.251 54.840 -0.296 0.000 0.763 85 L CB -0.098 41.687 42.059 -0.456 0.000 0.908 85 L HN 0.150 nan 8.230 nan 0.000 0.437 86 F N -0.636 119.318 119.950 0.007 0.000 2.706 86 F HA 0.437 4.964 4.527 0.000 0.000 0.308 86 F C 1.733 177.542 175.800 0.016 0.000 1.095 86 F CA 0.245 58.255 58.000 0.017 0.000 1.244 86 F CB -0.018 38.985 39.000 0.006 0.000 1.063 86 F HN 0.066 nan 8.300 nan 0.000 0.582 87 G N 1.102 109.986 108.800 0.140 0.000 2.160 87 G HA2 -0.044 3.916 3.960 0.000 0.000 0.244 87 G HA3 -0.044 3.916 3.960 0.000 0.000 0.244 87 G C 0.138 175.090 174.900 0.086 0.000 1.022 87 G CA 0.004 45.159 45.100 0.092 0.000 0.741 87 G HN 0.635 nan 8.290 nan 0.000 0.508 88 A N -0.408 122.469 122.820 0.095 0.000 2.281 88 A HA 0.750 5.070 4.320 0.000 0.000 0.329 88 A C 0.869 178.483 177.584 0.050 0.000 1.122 88 A CA 0.387 52.465 52.037 0.070 0.000 0.850 88 A CB 0.809 19.844 19.000 0.059 0.000 1.207 88 A HN 0.637 nan 8.150 nan 0.000 0.495 89 D N -1.800 118.637 120.400 0.062 0.000 2.398 89 D HA 0.181 4.821 4.640 0.000 0.000 0.210 89 D C -0.415 175.893 176.300 0.015 0.000 1.094 89 D CA 0.248 54.287 54.000 0.064 0.000 0.839 89 D CB 0.006 40.883 40.800 0.128 0.000 0.963 89 D HN 0.381 nan 8.370 nan 0.000 0.506 90 Y N 0.672 120.829 120.300 -0.238 0.000 2.470 90 Y HA 0.618 5.168 4.550 0.000 0.000 0.341 90 Y C -1.916 173.817 175.900 -0.278 0.000 1.021 90 Y CA -1.138 56.694 58.100 -0.447 0.000 1.025 90 Y CB 1.815 39.556 38.460 -1.198 0.000 1.266 90 Y HN 0.067 nan 8.280 nan 0.000 0.448 91 A N 5.107 127.284 122.820 -1.072 0.000 2.517 91 A HA 0.512 4.832 4.320 0.000 0.000 0.297 91 A C -2.088 175.039 177.584 -0.761 0.000 1.050 91 A CA -0.843 50.785 52.037 -0.681 0.000 0.694 91 A CB 1.561 20.392 19.000 -0.282 0.000 1.277 91 A HN 0.684 nan 8.150 nan 0.000 0.400 92 N N 1.848 120.291 118.700 -0.428 0.000 2.448 92 N HA 0.365 5.105 4.740 0.000 0.000 0.279 92 N C 0.105 175.579 175.510 -0.059 0.000 1.025 92 N CA -0.046 52.896 53.050 -0.181 0.000 0.898 92 N CB 2.016 40.500 38.487 -0.005 0.000 1.303 92 N HN 0.882 nan 8.380 nan 0.000 0.495 93 V N 1.253 121.148 119.914 -0.031 0.000 3.444 93 V HA 0.226 4.347 4.120 0.000 0.000 0.308 93 V C 1.253 177.330 176.094 -0.028 0.000 1.371 93 V CA 0.326 62.611 62.300 -0.025 0.000 1.141 93 V CB -0.039 31.767 31.823 -0.029 0.000 1.037 93 V HN 0.540 nan 8.190 nan 0.000 0.433 94 Q N 0.482 120.267 119.800 -0.025 0.000 2.354 94 Q HA 0.187 4.527 4.340 0.000 0.000 0.203 94 Q C -1.589 174.311 176.000 -0.167 0.000 0.933 94 Q CA -0.511 55.234 55.803 -0.096 0.000 0.901 94 Q CB -0.784 27.881 28.738 -0.122 0.000 1.007 94 Q HN 0.539 nan 8.270 nan 0.000 0.495 95 P HA -0.130 nan 4.420 nan 0.000 0.261 95 P C -0.118 177.126 177.300 -0.093 0.000 1.173 95 P CA 0.681 63.720 63.100 -0.101 0.000 0.760 95 P CB 0.392 32.102 31.700 0.017 0.000 0.783 96 H N 0.611 119.691 119.070 0.015 0.000 2.521 96 H HA 0.022 4.579 4.556 0.000 0.000 0.286 96 H C 1.050 176.376 175.328 -0.002 0.000 1.034 96 H CA 1.132 57.171 56.048 -0.015 0.000 1.278 96 H CB 0.121 29.868 29.762 -0.026 0.000 1.386 96 H HN 0.509 nan 8.280 nan 0.000 0.567 97 S N -2.877 112.906 115.700 0.138 0.000 2.683 97 S HA 0.364 4.834 4.470 0.000 0.000 0.269 97 S C 1.308 176.002 174.600 0.157 0.000 1.165 97 S CA -0.378 57.904 58.200 0.137 0.000 0.840 97 S CB 0.913 64.189 63.200 0.126 0.000 1.169 97 S HN 0.085 nan 8.310 nan 0.000 0.490 98 G N 1.075 109.981 108.800 0.177 0.000 2.402 98 G HA2 -0.027 3.933 3.960 0.000 0.000 0.216 98 G HA3 -0.027 3.933 3.960 0.000 0.000 0.216 98 G C 1.301 176.332 174.900 0.219 0.000 1.162 98 G CA 1.172 46.360 45.100 0.146 0.000 0.777 98 G HN 0.767 nan 8.290 nan 0.000 0.539 99 S N 0.484 116.338 115.700 0.257 0.000 2.359 99 S HA -0.152 4.319 4.470 0.000 0.000 0.224 99 S C 2.421 177.258 174.600 0.395 0.000 1.035 99 S CA 1.597 60.029 58.200 0.386 0.000 1.018 99 S CB -0.255 63.161 63.200 0.360 0.000 0.876 99 S HN 0.318 nan 8.310 nan 0.000 0.448 100 Q N 1.186 121.135 119.800 0.249 0.000 2.084 100 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 100 Q C 2.365 178.509 176.000 0.240 0.000 0.978 100 Q CA 1.510 57.430 55.803 0.194 0.000 0.844 100 Q CB -0.779 28.024 28.738 0.109 0.000 0.898 100 Q HN 0.548 nan 8.270 nan 0.000 0.426 101 A N 0.808 123.753 122.820 0.208 0.000 1.883 101 A HA -0.244 4.076 4.320 0.000 0.000 0.217 101 A C 1.841 179.564 177.584 0.232 0.000 1.186 101 A CA 1.827 53.972 52.037 0.180 0.000 0.624 101 A CB -0.694 18.394 19.000 0.148 0.000 0.822 101 A HN 0.354 nan 8.150 nan 0.000 0.444 102 N N -0.872 118.050 118.700 0.370 0.000 2.084 102 N HA -0.152 4.588 4.740 0.000 0.000 0.190 102 N C 1.423 177.286 175.510 0.589 0.000 1.030 102 N CA 1.561 54.915 53.050 0.507 0.000 0.849 102 N CB -0.723 38.212 38.487 0.747 0.000 1.012 102 N HN 0.545 nan 8.380 nan 0.000 0.423 103 F N 1.622 121.850 119.950 0.462 0.000 2.161 103 F HA -0.180 4.347 4.527 0.000 0.000 0.300 103 F C 2.130 178.010 175.800 0.134 0.000 1.089 103 F CA 1.422 59.544 58.000 0.204 0.000 1.282 103 F CB -0.265 38.550 39.000 -0.309 0.000 1.010 103 F HN 0.053 nan 8.300 nan 0.000 0.485 104 A N -0.125 122.814 122.820 0.200 0.000 1.877 104 A HA -0.137 4.183 4.320 0.000 0.000 0.216 104 A C 2.298 179.812 177.584 -0.116 0.000 1.186 104 A CA 1.979 54.045 52.037 0.050 0.000 0.620 104 A CB -1.404 17.658 19.000 0.103 0.000 0.822 104 A HN 0.256 nan 8.150 nan 0.000 0.443 105 V N -1.268 118.529 119.914 -0.195 0.000 2.332 105 V HA -0.327 3.793 4.120 0.000 0.000 0.248 105 V C 2.354 178.163 176.094 -0.474 0.000 1.055 105 V CA 2.159 64.175 62.300 -0.473 0.000 1.038 105 V CB -1.129 30.086 31.823 -1.013 0.000 0.651 105 V HN 0.657 nan 8.190 nan 0.000 0.450 106 Y N 1.452 121.523 120.300 -0.382 0.000 2.089 106 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 106 Y C 3.002 178.705 175.900 -0.328 0.000 1.139 106 Y CA 2.193 60.071 58.100 -0.370 0.000 1.123 106 Y CB -1.053 37.277 38.460 -0.217 0.000 0.980 106 Y HN 0.420 nan 8.280 nan 0.000 0.493 107 T N -2.347 112.098 114.554 -0.181 0.000 2.977 107 T HA -0.070 4.280 4.350 0.000 0.000 0.271 107 T C 1.771 176.393 174.700 -0.130 0.000 1.105 107 T CA 0.875 62.867 62.100 -0.181 0.000 1.116 107 T CB -0.440 68.211 68.868 -0.363 0.000 0.878 107 T HN 0.320 nan 8.240 nan 0.000 0.509 108 A N 0.686 123.405 122.820 -0.169 0.000 2.044 108 A HA 0.519 4.839 4.320 0.000 0.000 0.213 108 A C 2.096 179.563 177.584 -0.195 0.000 1.169 108 A CA 0.255 52.197 52.037 -0.158 0.000 0.724 108 A CB -0.180 18.719 19.000 -0.168 0.000 0.840 108 A HN 0.530 nan 8.150 nan 0.000 0.463 109 L N -1.185 119.882 121.223 -0.261 0.000 2.672 109 L HA 0.377 4.717 4.340 0.000 0.000 0.236 109 L C -0.040 176.755 176.870 -0.125 0.000 1.092 109 L CA 0.058 54.715 54.840 -0.304 0.000 0.887 109 L CB 0.198 41.871 42.059 -0.642 0.000 1.168 109 L HN 0.158 nan 8.230 nan 0.000 0.502 110 L N -1.011 120.152 121.223 -0.100 0.000 2.279 110 L HA 0.533 4.873 4.340 0.000 0.000 0.262 110 L C -0.468 176.469 176.870 0.112 0.000 1.019 110 L CA -0.846 53.992 54.840 -0.002 0.000 0.823 110 L CB 1.910 43.897 42.059 -0.119 0.000 1.358 110 L HN -0.175 nan 8.230 nan 0.000 0.432 111 E N 0.808 121.114 120.200 0.177 0.000 2.195 111 E HA 0.389 4.739 4.350 0.000 0.000 0.271 111 E C -2.462 174.310 176.600 0.286 0.000 0.923 111 E CA -2.123 54.386 56.400 0.181 0.000 0.790 111 E CB 1.741 31.504 29.700 0.106 0.000 1.155 111 E HN 0.180 nan 8.360 nan 0.000 0.402 112 P HA -0.001 nan 4.420 nan 0.000 0.261 112 P C 0.659 177.989 177.300 0.050 0.000 1.173 112 P CA 1.193 64.281 63.100 -0.020 0.000 0.760 112 P CB 0.359 32.007 31.700 -0.086 0.000 0.783 113 G N 1.867 110.702 108.800 0.058 0.000 2.194 113 G HA2 -0.184 3.776 3.960 0.000 0.000 0.236 113 G HA3 -0.184 3.776 3.960 0.000 0.000 0.236 113 G C 0.066 175.074 174.900 0.180 0.000 0.987 113 G CA -0.342 44.817 45.100 0.099 0.000 0.635 113 G HN 0.483 nan 8.290 nan 0.000 0.520 114 D N 1.272 121.842 120.400 0.283 0.000 2.368 114 D HA 0.458 5.098 4.640 0.000 0.000 0.240 114 D C 0.786 177.204 176.300 0.198 0.000 1.169 114 D CA 0.715 54.839 54.000 0.206 0.000 0.906 114 D CB 0.677 41.583 40.800 0.177 0.000 1.187 114 D HN 0.111 nan 8.370 nan 0.000 0.435 115 T N 0.695 115.327 114.554 0.130 0.000 2.856 115 T HA 0.437 4.787 4.350 0.000 0.000 0.292 115 T C -0.015 174.744 174.700 0.099 0.000 0.980 115 T CA -0.516 61.650 62.100 0.111 0.000 1.091 115 T CB 0.898 69.821 68.868 0.092 0.000 0.936 115 T HN -0.012 nan 8.240 nan 0.000 0.503 116 V N 3.807 123.782 119.914 0.101 0.000 2.709 116 V HA 0.481 4.601 4.120 0.000 0.000 0.308 116 V C -0.815 175.332 176.094 0.088 0.000 1.062 116 V CA -0.978 61.380 62.300 0.097 0.000 0.901 116 V CB 2.092 33.994 31.823 0.132 0.000 1.003 116 V HN 0.671 nan 8.190 nan 0.000 0.425 117 L N 4.106 125.393 121.223 0.107 0.000 2.276 117 L HA 0.906 5.246 4.340 0.000 0.000 0.286 117 L C 0.264 177.242 176.870 0.180 0.000 1.024 117 L CA 0.487 55.414 54.840 0.145 0.000 0.826 117 L CB 0.708 42.870 42.059 0.173 0.000 1.211 117 L HN 0.787 nan 8.230 nan 0.000 0.422 118 G N 4.186 113.016 108.800 0.050 0.000 2.574 118 G HA2 0.435 4.396 3.960 0.000 0.000 0.299 118 G HA3 0.435 4.396 3.960 0.000 0.000 0.299 118 G C -1.210 173.294 174.900 -0.661 0.000 1.298 118 G CA -0.888 44.125 45.100 -0.145 0.000 0.952 118 G HN 0.590 nan 8.290 nan 0.000 0.477 119 M N 2.310 121.349 119.600 -0.935 0.000 2.217 119 M HA 0.140 4.620 4.480 0.000 0.000 0.352 119 M C 0.657 176.723 176.300 -0.390 0.000 1.376 119 M CA -0.624 54.040 55.300 -1.061 0.000 1.107 119 M CB 0.343 32.585 32.600 -0.597 0.000 1.723 119 M HN 0.638 nan 8.290 nan 0.000 0.461 120 N N 4.136 122.623 118.700 -0.354 0.000 2.407 120 N HA -0.082 4.658 4.740 0.000 0.000 0.250 120 N C 0.636 176.117 175.510 -0.049 0.000 1.236 120 N CA 0.218 53.163 53.050 -0.175 0.000 0.879 120 N CB 0.729 39.072 38.487 -0.240 0.000 1.088 120 N HN 0.963 nan 8.380 nan 0.000 0.450 121 L N 4.325 125.534 121.223 -0.024 0.000 2.012 121 L HA -0.184 4.156 4.340 0.000 0.000 0.210 121 L C 2.266 179.162 176.870 0.043 0.000 1.073 121 L CA 1.950 56.790 54.840 -0.000 0.000 0.748 121 L CB -0.436 41.601 42.059 -0.036 0.000 0.891 121 L HN 0.781 nan 8.230 nan 0.000 0.431 122 A N -1.680 121.185 122.820 0.075 0.000 2.019 122 A HA -0.232 4.088 4.320 0.000 0.000 0.219 122 A C 1.900 179.546 177.584 0.103 0.000 1.164 122 A CA 1.426 53.518 52.037 0.093 0.000 0.644 122 A CB -0.902 18.170 19.000 0.121 0.000 0.805 122 A HN 0.681 nan 8.150 nan 0.000 0.449 123 H N -1.791 117.262 119.070 -0.029 0.000 2.539 123 H HA 0.225 4.781 4.556 0.000 0.000 0.267 123 H C 1.540 176.858 175.328 -0.017 0.000 0.982 123 H CA 0.427 56.457 56.048 -0.030 0.000 1.146 123 H CB 0.319 30.050 29.762 -0.053 0.000 1.382 123 H HN 0.654 nan 8.280 nan 0.000 0.577 124 G N 0.307 109.168 108.800 0.102 0.000 2.229 124 G HA2 -0.203 3.757 3.960 0.000 0.000 0.189 124 G HA3 -0.203 3.757 3.960 0.000 0.000 0.189 124 G C 0.709 175.714 174.900 0.175 0.000 1.000 124 G CA -0.235 44.934 45.100 0.115 0.000 0.663 124 G HN 0.589 nan 8.290 nan 0.000 0.493 125 G N -0.498 108.380 108.800 0.130 0.000 2.572 125 G HA2 0.502 4.462 3.960 0.000 0.000 0.261 125 G HA3 0.502 4.462 3.960 0.000 0.000 0.261 125 G C -0.166 174.801 174.900 0.111 0.000 1.197 125 G CA 0.100 45.321 45.100 0.201 0.000 0.870 125 G HN 0.476 nan 8.290 nan 0.000 0.548 126 H N 0.616 119.583 119.070 -0.171 0.000 2.508 126 H HA 0.189 4.745 4.556 0.000 0.000 0.358 126 H C 1.355 176.505 175.328 -0.297 0.000 1.212 126 H CA -0.723 55.088 56.048 -0.396 0.000 1.356 126 H CB 1.290 30.608 29.762 -0.740 0.000 1.525 126 H HN 0.291 nan 8.280 nan 0.000 0.578 127 L N 1.462 122.049 121.223 -1.060 0.000 2.021 127 L HA -0.230 4.110 4.340 0.000 0.000 0.215 127 L C 2.440 179.063 176.870 -0.411 0.000 1.074 127 L CA 2.184 56.642 54.840 -0.636 0.000 0.760 127 L CB -0.509 41.175 42.059 -0.626 0.000 0.889 127 L HN 0.743 nan 8.230 nan 0.000 0.433 128 T N -4.982 109.372 114.554 -0.333 0.000 3.284 128 T HA -0.097 4.253 4.350 0.000 0.000 0.252 128 T C 0.884 175.723 174.700 0.232 0.000 1.144 128 T CA 0.399 62.460 62.100 -0.065 0.000 1.021 128 T CB -0.692 68.343 68.868 0.278 0.000 0.984 128 T HN 0.485 nan 8.240 nan 0.000 0.545 129 H N 0.259 119.374 119.070 0.074 0.000 2.524 129 H HA 0.463 5.019 4.556 0.000 0.000 0.299 129 H C 1.526 176.876 175.328 0.036 0.000 1.074 129 H CA -0.388 55.725 56.048 0.109 0.000 1.115 129 H CB 0.212 30.004 29.762 0.050 0.000 1.522 129 H HN 0.545 nan 8.280 nan 0.000 0.543 130 G N 0.724 109.579 108.800 0.092 0.000 2.183 130 G HA2 -0.269 3.691 3.960 0.000 0.000 0.168 130 G HA3 -0.269 3.691 3.960 0.000 0.000 0.168 130 G C 0.218 175.094 174.900 -0.039 0.000 1.008 130 G CA -0.009 45.108 45.100 0.028 0.000 0.677 130 G HN 0.335 nan 8.290 nan 0.000 0.498 131 S N 1.612 117.261 115.700 -0.086 0.000 2.549 131 S HA 0.417 4.887 4.470 0.000 0.000 0.286 131 S C 0.146 174.697 174.600 -0.081 0.000 1.314 131 S CA -0.149 57.997 58.200 -0.090 0.000 1.062 131 S CB 1.165 64.290 63.200 -0.125 0.000 0.865 131 S HN 0.213 nan 8.310 nan 0.000 0.498 132 P HA -0.055 nan 4.420 nan 0.000 0.225 132 P C 1.015 178.294 177.300 -0.036 0.000 1.148 132 P CA 0.927 64.005 63.100 -0.038 0.000 0.779 132 P CB -0.242 31.442 31.700 -0.025 0.000 0.780 133 V N -3.875 116.013 119.914 -0.043 0.000 3.514 133 V HA 0.303 4.423 4.120 0.000 0.000 0.301 133 V C 0.571 176.644 176.094 -0.035 0.000 1.346 133 V CA -0.405 61.877 62.300 -0.030 0.000 1.156 133 V CB -1.049 30.759 31.823 -0.025 0.000 1.029 133 V HN 0.025 nan 8.190 nan 0.000 0.428 134 N N 0.357 119.014 118.700 -0.072 0.000 2.381 134 N HA 0.272 5.012 4.740 0.000 0.000 0.294 134 N C 0.807 176.254 175.510 -0.105 0.000 1.216 134 N CA -0.140 52.845 53.050 -0.110 0.000 0.803 134 N CB 2.215 40.555 38.487 -0.245 0.000 1.372 134 N HN 0.145 nan 8.380 nan 0.000 0.500 135 F N 1.537 121.498 119.950 0.018 0.000 2.202 135 F HA -0.122 4.405 4.527 0.000 0.000 0.301 135 F C 2.241 178.024 175.800 -0.028 0.000 1.082 135 F CA 1.401 59.413 58.000 0.020 0.000 1.313 135 F CB -1.055 38.016 39.000 0.118 0.000 1.024 135 F HN 0.433 nan 8.300 nan 0.000 0.495 136 S N 0.483 115.721 115.700 -0.771 0.000 2.370 136 S HA -0.073 4.397 4.470 0.000 0.000 0.226 136 S C 2.275 176.832 174.600 -0.071 0.000 1.033 136 S CA 1.002 58.919 58.200 -0.472 0.000 1.011 136 S CB -1.652 61.200 63.200 -0.581 0.000 0.852 136 S HN 0.562 nan 8.310 nan 0.000 0.457 137 G N 1.250 109.986 108.800 -0.106 0.000 2.511 137 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 137 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 137 G C 1.526 176.411 174.900 -0.024 0.000 1.133 137 G CA 0.218 45.298 45.100 -0.033 0.000 0.792 137 G HN 0.539 nan 8.290 nan 0.000 0.539 138 K N -0.284 120.095 120.400 -0.035 0.000 2.137 138 K HA 0.241 4.561 4.320 0.000 0.000 0.202 138 K C 2.102 178.644 176.600 -0.098 0.000 1.052 138 K CA 0.304 56.569 56.287 -0.037 0.000 0.961 138 K CB -0.017 32.480 32.500 -0.005 0.000 0.741 138 K HN 0.259 nan 8.250 nan 0.000 0.452 139 L N -0.244 120.860 121.223 -0.199 0.000 2.477 139 L HA 0.111 4.451 4.340 0.000 0.000 0.220 139 L C 0.117 176.509 176.870 -0.797 0.000 1.106 139 L CA 0.155 54.688 54.840 -0.512 0.000 0.851 139 L CB 0.071 41.709 42.059 -0.702 0.000 0.994 139 L HN 0.022 nan 8.230 nan 0.000 0.462 140 Y N -1.515 118.803 120.300 0.031 0.000 2.633 140 Y HA 0.333 4.883 4.550 0.000 0.000 0.339 140 Y C -0.041 175.881 175.900 0.038 0.000 1.045 140 Y CA -1.721 56.410 58.100 0.051 0.000 1.098 140 Y CB 0.797 39.317 38.460 0.099 0.000 1.296 140 Y HN -0.239 nan 8.280 nan 0.000 0.494 141 N N 1.543 120.374 118.700 0.218 0.000 2.437 141 N HA 0.286 5.026 4.740 0.000 0.000 0.243 141 N C -1.517 174.056 175.510 0.106 0.000 1.041 141 N CA -0.059 53.062 53.050 0.117 0.000 0.940 141 N CB 0.123 38.667 38.487 0.095 0.000 1.133 141 N HN 0.424 nan 8.380 nan 0.000 0.506 142 I N 3.615 124.227 120.570 0.070 0.000 2.353 142 I HA 0.296 4.466 4.170 0.000 0.000 0.293 142 I C -0.181 175.918 176.117 -0.030 0.000 0.992 142 I CA -0.872 60.454 61.300 0.042 0.000 1.268 142 I CB 1.314 39.340 38.000 0.044 0.000 1.387 142 I HN 0.162 nan 8.210 nan 0.000 0.478 143 V N 8.529 128.408 119.914 -0.057 0.000 2.409 143 V HA 0.389 4.510 4.120 0.000 0.000 0.291 143 V C -2.057 173.998 176.094 -0.066 0.000 1.020 143 V CA -1.378 60.838 62.300 -0.139 0.000 0.848 143 V CB 1.904 33.551 31.823 -0.294 0.000 0.990 143 V HN 0.624 nan 8.190 nan 0.000 0.430 144 P HA 0.491 nan 4.420 nan 0.000 0.281 144 P C -1.824 175.459 177.300 -0.029 0.000 1.264 144 P CA -0.416 62.620 63.100 -0.106 0.000 0.824 144 P CB 1.473 33.092 31.700 -0.136 0.000 1.092 145 Y N -2.330 117.899 120.300 -0.119 0.000 2.513 145 Y HA 0.755 5.305 4.550 0.000 0.000 0.340 145 Y C -0.365 175.416 175.900 -0.198 0.000 1.055 145 Y CA -0.963 57.054 58.100 -0.139 0.000 1.020 145 Y CB 0.783 39.183 38.460 -0.101 0.000 1.301 145 Y HN 0.616 nan 8.280 nan 0.000 0.453 146 G N 2.640 111.429 108.800 -0.019 0.000 3.234 146 G HA2 0.669 4.629 3.960 0.000 0.000 0.159 146 G HA3 0.669 4.629 3.960 0.000 0.000 0.159 146 G C -0.862 174.141 174.900 0.172 0.000 1.175 146 G CA -0.664 44.386 45.100 -0.085 0.000 0.900 146 G HN 1.102 nan 8.290 nan 0.000 0.621 147 I N -2.003 118.791 120.570 0.374 0.000 2.846 147 I HA 0.523 4.693 4.170 0.000 0.000 0.307 147 I C -0.912 175.281 176.117 0.128 0.000 1.053 147 I CA -0.971 60.411 61.300 0.137 0.000 1.050 147 I CB 2.150 40.184 38.000 0.057 0.000 1.239 147 I HN 0.215 nan 8.210 nan 0.000 0.439 148 D N 2.101 122.551 120.400 0.083 0.000 2.278 148 D HA 0.071 4.711 4.640 0.000 0.000 0.240 148 D C 0.999 177.344 176.300 0.075 0.000 1.347 148 D CA 0.473 54.521 54.000 0.081 0.000 0.945 148 D CB 0.736 41.593 40.800 0.095 0.000 1.175 148 D HN 0.756 nan 8.370 nan 0.000 0.519 149 A N -0.518 122.340 122.820 0.063 0.000 2.218 149 A HA -0.042 4.278 4.320 0.000 0.000 0.209 149 A C 1.747 179.365 177.584 0.057 0.000 1.168 149 A CA 1.195 53.260 52.037 0.046 0.000 0.804 149 A CB -0.383 18.639 19.000 0.037 0.000 0.834 149 A HN 0.585 nan 8.150 nan 0.000 0.482 150 T N -4.884 109.728 114.554 0.095 0.000 3.067 150 T HA 0.371 4.721 4.350 0.000 0.000 0.257 150 T C 1.429 176.274 174.700 0.242 0.000 1.105 150 T CA 1.214 63.404 62.100 0.151 0.000 1.104 150 T CB 0.069 69.030 68.868 0.154 0.000 0.925 150 T HN 1.535 nan 8.240 nan 0.000 0.498 151 G N 0.804 109.691 108.800 0.145 0.000 2.159 151 G HA2 -0.151 3.809 3.960 0.000 0.000 0.227 151 G HA3 -0.151 3.809 3.960 0.000 0.000 0.227 151 G C -0.238 174.573 174.900 -0.147 0.000 0.986 151 G CA 0.024 45.113 45.100 -0.019 0.000 0.651 151 G HN 0.792 nan 8.290 nan 0.000 0.523 152 H N -0.771 118.369 119.070 0.116 0.000 2.834 152 H HA 0.692 5.248 4.556 0.000 0.000 0.369 152 H C 0.718 176.031 175.328 -0.025 0.000 1.174 152 H CA -0.934 55.208 56.048 0.156 0.000 1.165 152 H CB 0.935 30.780 29.762 0.139 0.000 1.820 152 H HN 0.205 nan 8.280 nan 0.000 0.558 153 I N 1.008 121.533 120.570 -0.074 0.000 2.648 153 I HA -0.019 4.151 4.170 0.000 0.000 0.284 153 I C 0.129 176.021 176.117 -0.375 0.000 1.153 153 I CA 0.313 61.403 61.300 -0.351 0.000 1.426 153 I CB 0.231 37.815 38.000 -0.692 0.000 1.381 153 I HN 0.559 nan 8.210 nan 0.000 0.571 154 D N 5.527 125.752 120.400 -0.292 0.000 2.456 154 D HA 0.158 4.798 4.640 0.000 0.000 0.219 154 D C 0.494 176.656 176.300 -0.231 0.000 1.126 154 D CA -0.289 53.611 54.000 -0.166 0.000 0.890 154 D CB 0.367 41.132 40.800 -0.059 0.000 1.025 154 D HN 0.322 nan 8.370 nan 0.000 0.511 155 Y N 2.315 122.571 120.300 -0.072 0.000 2.569 155 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 155 Y C 2.271 178.131 175.900 -0.067 0.000 1.144 155 Y CA 0.858 58.904 58.100 -0.091 0.000 1.321 155 Y CB -0.200 38.212 38.460 -0.079 0.000 0.982 155 Y HN 0.536 nan 8.280 nan 0.000 0.558 156 A N -0.088 122.774 122.820 0.070 0.000 1.874 156 A HA -0.176 4.144 4.320 0.000 0.000 0.214 156 A C 1.837 179.424 177.584 0.006 0.000 1.189 156 A CA 1.761 53.820 52.037 0.037 0.000 0.615 156 A CB -0.668 18.350 19.000 0.030 0.000 0.830 156 A HN 0.406 nan 8.150 nan 0.000 0.443 157 D N -0.740 119.649 120.400 -0.018 0.000 2.149 157 D HA -0.112 4.528 4.640 0.000 0.000 0.201 157 D C 1.765 178.043 176.300 -0.037 0.000 0.972 157 D CA 0.978 54.965 54.000 -0.021 0.000 0.835 157 D CB -0.130 40.656 40.800 -0.023 0.000 0.966 157 D HN 0.221 nan 8.370 nan 0.000 0.476 158 L N 0.960 122.124 121.223 -0.098 0.000 2.012 158 L HA -0.118 4.222 4.340 0.000 0.000 0.210 158 L C 2.096 178.935 176.870 -0.051 0.000 1.073 158 L CA 1.910 56.661 54.840 -0.149 0.000 0.748 158 L CB -0.668 41.209 42.059 -0.304 0.000 0.891 158 L HN 0.103 nan 8.230 nan 0.000 0.431 159 E N -0.527 119.664 120.200 -0.016 0.000 2.077 159 E HA -0.279 4.071 4.350 0.000 0.000 0.193 159 E C 2.256 178.864 176.600 0.014 0.000 0.989 159 E CA 1.795 58.202 56.400 0.011 0.000 0.800 159 E CB -0.037 29.676 29.700 0.022 0.000 0.746 159 E HN 0.556 nan 8.360 nan 0.000 0.452 160 K N 0.851 121.257 120.400 0.011 0.000 2.002 160 K HA -0.228 4.092 4.320 0.000 0.000 0.209 160 K C 1.920 178.536 176.600 0.027 0.000 1.048 160 K CA 1.841 58.135 56.287 0.011 0.000 0.930 160 K CB -1.066 31.440 32.500 0.009 0.000 0.714 160 K HN 0.276 nan 8.250 nan 0.000 0.438 161 Q N -0.686 119.149 119.800 0.060 0.000 2.096 161 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 161 Q C 2.594 178.694 176.000 0.168 0.000 0.982 161 Q CA 1.462 57.359 55.803 0.156 0.000 0.850 161 Q CB -0.350 28.481 28.738 0.155 0.000 0.901 161 Q HN 0.669 nan 8.270 nan 0.000 0.422 162 A N 1.323 124.199 122.820 0.092 0.000 1.902 162 A HA -0.209 4.111 4.320 0.000 0.000 0.217 162 A C 1.896 179.515 177.584 0.059 0.000 1.181 162 A CA 1.523 53.609 52.037 0.082 0.000 0.623 162 A CB -0.281 18.749 19.000 0.050 0.000 0.818 162 A HN 0.182 nan 8.150 nan 0.000 0.443 163 K N -0.778 119.639 120.400 0.029 0.000 2.148 163 K HA -0.122 4.198 4.320 0.000 0.000 0.204 163 K C 2.062 178.648 176.600 -0.023 0.000 1.050 163 K CA 1.387 57.677 56.287 0.005 0.000 0.942 163 K CB -0.034 32.465 32.500 -0.003 0.000 0.724 163 K HN 0.711 nan 8.250 nan 0.000 0.446 164 E N 0.014 120.180 120.200 -0.057 0.000 2.122 164 E HA -0.119 4.231 4.350 0.000 0.000 0.190 164 E C 1.461 177.907 176.600 -0.256 0.000 0.977 164 E CA 0.730 57.023 56.400 -0.179 0.000 0.820 164 E CB 0.289 29.824 29.700 -0.276 0.000 0.770 164 E HN 0.366 nan 8.360 nan 0.000 0.462 165 H N -0.528 118.555 119.070 0.021 0.000 2.592 165 H HA 0.111 4.667 4.556 0.000 0.000 0.265 165 H C 0.503 175.846 175.328 0.026 0.000 0.955 165 H CA 0.966 57.029 56.048 0.026 0.000 1.175 165 H CB 0.679 30.463 29.762 0.036 0.000 1.433 165 H HN 0.088 nan 8.280 nan 0.000 0.537 166 K N 1.698 122.163 120.400 0.108 0.000 3.730 166 K HA -0.133 4.187 4.320 0.000 0.000 0.276 166 K C -2.571 174.076 176.600 0.078 0.000 0.904 166 K CA 0.809 57.136 56.287 0.067 0.000 0.741 166 K CB -2.693 29.829 32.500 0.036 0.000 1.542 166 K HN 0.418 nan 8.250 nan 0.000 0.446 167 P HA 0.188 nan 4.420 nan 0.000 0.275 167 P C 0.277 177.606 177.300 0.049 0.000 1.228 167 P CA -0.212 62.936 63.100 0.081 0.000 0.786 167 P CB 1.351 33.105 31.700 0.091 0.000 0.927 168 K N 1.394 121.824 120.400 0.050 0.000 2.296 168 K HA 0.101 4.421 4.320 0.000 0.000 0.200 168 K C 0.861 177.496 176.600 0.058 0.000 1.048 168 K CA 0.668 56.973 56.287 0.031 0.000 0.966 168 K CB 0.101 32.635 32.500 0.056 0.000 0.754 168 K HN 0.487 nan 8.250 nan 0.000 0.466 169 M N 0.848 120.493 119.600 0.075 0.000 2.413 169 M HA 0.346 4.826 4.480 0.000 0.000 0.287 169 M C -1.985 174.377 176.300 0.104 0.000 1.186 169 M CA -0.630 54.734 55.300 0.107 0.000 0.927 169 M CB 1.810 34.451 32.600 0.069 0.000 1.715 169 M HN -0.167 nan 8.290 nan 0.000 0.478 170 I N 4.804 125.453 120.570 0.132 0.000 2.433 170 I HA 0.454 4.624 4.170 0.000 0.000 0.292 170 I C -0.874 175.322 176.117 0.133 0.000 1.001 170 I CA -0.784 60.600 61.300 0.140 0.000 1.119 170 I CB 2.062 40.142 38.000 0.133 0.000 1.289 170 I HN 0.640 nan 8.210 nan 0.000 0.438 171 I N 5.029 125.661 120.570 0.103 0.000 2.336 171 I HA 0.461 4.631 4.170 0.000 0.000 0.292 171 I C 0.518 176.630 176.117 -0.009 0.000 0.991 171 I CA -0.347 60.906 61.300 -0.080 0.000 1.227 171 I CB 1.614 39.470 38.000 -0.241 0.000 1.366 171 I HN 0.606 nan 8.210 nan 0.000 0.466 172 G N 3.576 112.330 108.800 -0.077 0.000 2.470 172 G HA2 0.772 4.732 3.960 0.000 0.000 0.320 172 G HA3 0.772 4.732 3.960 0.000 0.000 0.320 172 G C -0.416 174.504 174.900 0.034 0.000 1.245 172 G CA -0.624 44.589 45.100 0.189 0.000 0.935 172 G HN 0.983 nan 8.290 nan 0.000 0.476 173 G N 0.014 108.958 108.800 0.240 0.000 2.361 173 G HA2 0.607 4.567 3.960 0.000 0.000 0.305 173 G HA3 0.607 4.567 3.960 0.000 0.000 0.305 173 G C -1.102 173.966 174.900 0.279 0.000 1.367 173 G CA -0.129 45.018 45.100 0.079 0.000 0.951 173 G HN 1.858 nan 8.290 nan 0.000 0.615 174 F N -2.866 117.265 119.950 0.301 0.000 2.807 174 F HA 0.818 5.345 4.527 0.000 0.000 0.316 174 F C 0.361 176.220 175.800 0.098 0.000 1.162 174 F CA -0.404 57.736 58.000 0.234 0.000 0.910 174 F CB 0.974 40.101 39.000 0.211 0.000 1.314 174 F HN 0.463 nan 8.300 nan 0.000 0.454 175 S N -0.386 115.462 115.700 0.247 0.000 2.554 175 S HA 0.563 5.033 4.470 0.000 0.000 0.227 175 S C 0.617 175.100 174.600 -0.195 0.000 1.050 175 S CA 0.476 58.631 58.200 -0.074 0.000 0.927 175 S CB 0.930 64.210 63.200 0.134 0.000 0.859 175 S HN 1.012 nan 8.310 nan 0.000 0.494 176 A N 0.788 123.646 122.820 0.063 0.000 2.843 176 A HA 0.517 4.837 4.320 0.000 0.000 0.248 176 A C -0.815 176.767 177.584 -0.004 0.000 0.904 176 A CA -0.260 51.762 52.037 -0.025 0.000 1.091 176 A CB 0.081 19.063 19.000 -0.030 0.000 1.208 176 A HN 0.328 nan 8.150 nan 0.000 0.476 177 Y N 1.071 121.222 120.300 -0.248 0.000 2.352 177 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 177 Y C 1.059 176.600 175.900 -0.598 0.000 0.992 177 Y CA -0.683 57.105 58.100 -0.520 0.000 1.100 177 Y CB 2.050 40.028 38.460 -0.803 0.000 1.192 177 Y HN 0.225 nan 8.280 nan 0.000 0.458 178 S N 2.202 117.372 115.700 -0.883 0.000 2.556 178 S HA 0.328 4.798 4.470 0.000 0.000 0.216 178 S C 0.823 174.974 174.600 -0.749 0.000 0.970 178 S CA 0.128 57.938 58.200 -0.649 0.000 0.912 178 S CB -0.270 62.716 63.200 -0.357 0.000 0.790 178 S HN 0.831 nan 8.310 nan 0.000 0.504 179 G N 0.879 108.776 108.800 -1.506 0.000 2.510 179 G HA2 0.541 4.501 3.960 0.000 0.000 0.280 179 G HA3 0.541 4.501 3.960 0.000 0.000 0.280 179 G C -0.914 173.827 174.900 -0.265 0.000 1.386 179 G CA -0.577 44.032 45.100 -0.819 0.000 1.047 179 G HN 0.279 nan 8.290 nan 0.000 0.527 180 V N -0.109 119.776 119.914 -0.049 0.000 2.398 180 V HA 0.367 4.488 4.120 0.000 0.000 0.286 180 V C -0.010 176.061 176.094 -0.037 0.000 1.026 180 V CA -0.556 61.670 62.300 -0.123 0.000 0.868 180 V CB 1.462 33.110 31.823 -0.291 0.000 0.982 180 V HN 0.425 nan 8.190 nan 0.000 0.443 181 V N 3.458 123.259 119.914 -0.187 0.000 2.481 181 V HA 0.291 4.411 4.120 0.000 0.000 0.286 181 V C 0.234 175.900 176.094 -0.714 0.000 1.042 181 V CA -0.557 61.533 62.300 -0.350 0.000 0.928 181 V CB 1.745 33.217 31.823 -0.584 0.000 0.986 181 V HN 0.858 nan 8.190 nan 0.000 0.462 182 D N 3.510 123.695 120.400 -0.358 0.000 2.453 182 D HA 0.101 4.741 4.640 0.000 0.000 0.223 182 D C 0.710 176.867 176.300 -0.239 0.000 1.183 182 D CA -0.115 53.622 54.000 -0.440 0.000 0.933 182 D CB 0.380 40.794 40.800 -0.643 0.000 1.038 182 D HN 0.598 nan 8.370 nan 0.000 0.513 183 W N 2.857 124.105 121.300 -0.087 0.000 2.358 183 W HA -0.196 4.464 4.660 0.000 0.000 0.303 183 W C 2.427 178.830 176.519 -0.194 0.000 1.208 183 W CA 0.477 57.777 57.345 -0.075 0.000 1.274 183 W CB -0.183 29.255 29.460 -0.036 0.000 1.138 183 W HN 0.480 nan 8.180 nan 0.000 0.515 184 A N 0.725 123.393 122.820 -0.254 0.000 1.940 184 A HA -0.252 4.068 4.320 0.000 0.000 0.219 184 A C 1.875 179.422 177.584 -0.062 0.000 1.176 184 A CA 2.157 54.052 52.037 -0.237 0.000 0.631 184 A CB -0.709 18.098 19.000 -0.323 0.000 0.814 184 A HN 0.169 nan 8.150 nan 0.000 0.446 185 K N -0.335 119.987 120.400 -0.130 0.000 2.097 185 K HA 0.046 4.366 4.320 0.000 0.000 0.205 185 K C 1.876 178.477 176.600 0.002 0.000 1.050 185 K CA 1.668 57.875 56.287 -0.134 0.000 0.938 185 K CB -0.397 31.870 32.500 -0.388 0.000 0.718 185 K HN 0.513 nan 8.250 nan 0.000 0.442 186 M N -0.314 119.339 119.600 0.089 0.000 2.200 186 M HA -0.070 4.410 4.480 0.000 0.000 0.265 186 M C 2.076 178.466 176.300 0.149 0.000 1.066 186 M CA 1.257 56.657 55.300 0.168 0.000 1.127 186 M CB -0.100 32.658 32.600 0.264 0.000 1.379 186 M HN -0.008 nan 8.290 nan 0.000 0.420 187 R N 1.052 121.642 120.500 0.151 0.000 2.092 187 R HA -0.081 4.259 4.340 0.000 0.000 0.231 187 R C 1.605 177.969 176.300 0.106 0.000 1.119 187 R CA 1.641 57.828 56.100 0.145 0.000 0.970 187 R CB -0.462 29.930 30.300 0.153 0.000 0.864 187 R HN 0.400 nan 8.270 nan 0.000 0.440 188 E N -0.073 120.171 120.200 0.074 0.000 2.038 188 E HA -0.190 4.160 4.350 0.000 0.000 0.195 188 E C 2.003 178.635 176.600 0.054 0.000 1.000 188 E CA 1.812 58.242 56.400 0.050 0.000 0.803 188 E CB -0.227 29.486 29.700 0.022 0.000 0.750 188 E HN 0.348 nan 8.360 nan 0.000 0.448 189 I N 1.051 121.656 120.570 0.059 0.000 2.208 189 I HA -0.310 3.860 4.170 0.000 0.000 0.245 189 I C 2.588 178.742 176.117 0.062 0.000 1.097 189 I CA 1.038 62.371 61.300 0.055 0.000 1.363 189 I CB -0.413 37.623 38.000 0.059 0.000 1.051 189 I HN 0.104 nan 8.210 nan 0.000 0.413 190 A N 0.666 123.541 122.820 0.090 0.000 1.858 190 A HA -0.252 4.068 4.320 0.000 0.000 0.216 190 A C 1.969 179.596 177.584 0.072 0.000 1.190 190 A CA 2.156 54.252 52.037 0.099 0.000 0.617 190 A CB -0.684 18.423 19.000 0.179 0.000 0.827 190 A HN 0.339 nan 8.150 nan 0.000 0.443 191 D N 0.193 120.645 120.400 0.086 0.000 2.158 191 D HA -0.144 4.496 4.640 0.000 0.000 0.197 191 D C 2.401 178.717 176.300 0.027 0.000 0.995 191 D CA 1.778 55.814 54.000 0.060 0.000 0.846 191 D CB -0.376 40.460 40.800 0.060 0.000 0.941 191 D HN 0.598 nan 8.370 nan 0.000 0.456 192 S N 0.319 116.035 115.700 0.026 0.000 2.447 192 S HA -0.126 4.344 4.470 0.000 0.000 0.233 192 S C 1.864 176.467 174.600 0.005 0.000 1.006 192 S CA 0.723 58.932 58.200 0.014 0.000 0.957 192 S CB -0.545 62.664 63.200 0.016 0.000 0.773 192 S HN 0.563 nan 8.310 nan 0.000 0.507 193 I N -3.493 117.079 120.570 0.003 0.000 4.050 193 I HA 0.607 4.777 4.170 0.000 0.000 0.327 193 I C 1.014 177.109 176.117 -0.036 0.000 1.473 193 I CA -0.184 61.111 61.300 -0.009 0.000 1.124 193 I CB -0.130 37.872 38.000 0.003 0.000 1.129 193 I HN 0.234 nan 8.210 nan 0.000 0.428 194 G N 2.068 110.841 108.800 -0.045 0.000 2.273 194 G HA2 -0.181 3.779 3.960 0.000 0.000 0.280 194 G HA3 -0.181 3.779 3.960 0.000 0.000 0.280 194 G C 0.274 175.058 174.900 -0.194 0.000 1.047 194 G CA 0.299 45.337 45.100 -0.103 0.000 0.869 194 G HN 0.946 nan 8.290 nan 0.000 0.502 195 A N -0.937 121.798 122.820 -0.142 0.000 2.256 195 A HA 0.845 5.165 4.320 0.000 0.000 0.318 195 A C -0.257 177.163 177.584 -0.273 0.000 1.103 195 A CA -0.724 51.202 52.037 -0.184 0.000 0.860 195 A CB 0.811 19.792 19.000 -0.033 0.000 1.182 195 A HN 0.554 nan 8.150 nan 0.000 0.501 196 Y N -0.543 119.645 120.300 -0.186 0.000 2.308 196 Y HA 0.450 5.000 4.550 0.000 0.000 0.329 196 Y C 0.040 175.940 175.900 0.001 0.000 1.111 196 Y CA -0.375 57.503 58.100 -0.371 0.000 1.179 196 Y CB 1.477 39.751 38.460 -0.310 0.000 1.201 196 Y HN 0.475 nan 8.280 nan 0.000 0.483 197 L N 5.976 127.509 121.223 0.517 0.000 2.264 197 L HA 0.419 4.759 4.340 0.000 0.000 0.287 197 L C -1.478 175.612 176.870 0.366 0.000 1.039 197 L CA -0.537 54.543 54.840 0.399 0.000 0.829 197 L CB -0.208 42.060 42.059 0.349 0.000 1.211 197 L HN 0.423 nan 8.230 nan 0.000 0.427 198 F N 6.514 126.500 119.950 0.059 0.000 2.385 198 F HA 0.631 5.158 4.527 0.000 0.000 0.360 198 F C -1.025 174.728 175.800 -0.079 0.000 1.122 198 F CA -1.051 56.917 58.000 -0.052 0.000 1.090 198 F CB 1.159 40.062 39.000 -0.161 0.000 1.150 198 F HN 0.155 nan 8.300 nan 0.000 0.472 199 V N 6.026 125.778 119.914 -0.271 0.000 2.417 199 V HA 0.250 4.370 4.120 0.000 0.000 0.291 199 V C -0.846 174.898 176.094 -0.583 0.000 1.024 199 V CA -0.736 61.245 62.300 -0.532 0.000 0.861 199 V CB 1.580 33.056 31.823 -0.578 0.000 0.985 199 V HN 0.654 nan 8.190 nan 0.000 0.436 200 D N 5.638 125.659 120.400 -0.632 0.000 2.454 200 D HA 0.326 4.966 4.640 0.000 0.000 0.225 200 D C 0.507 176.643 176.300 -0.273 0.000 1.081 200 D CA -0.517 53.269 54.000 -0.358 0.000 0.864 200 D CB 1.358 42.026 40.800 -0.219 0.000 1.040 200 D HN 0.591 nan 8.370 nan 0.000 0.517 201 M N 1.957 121.402 119.600 -0.260 0.000 2.637 201 M HA 0.451 4.931 4.480 0.000 0.000 0.286 201 M C 1.274 177.448 176.300 -0.211 0.000 1.246 201 M CA -0.560 54.591 55.300 -0.248 0.000 0.978 201 M CB 0.948 33.411 32.600 -0.229 0.000 1.417 201 M HN 0.133 nan 8.290 nan 0.000 0.487 202 A N 0.967 123.674 122.820 -0.188 0.000 1.896 202 A HA -0.261 4.059 4.320 0.000 0.000 0.220 202 A C 1.815 179.266 177.584 -0.222 0.000 1.206 202 A CA 2.544 54.464 52.037 -0.195 0.000 0.647 202 A CB -1.293 17.588 19.000 -0.198 0.000 0.828 202 A HN 0.750 nan 8.150 nan 0.000 0.455 203 H N -1.159 117.766 119.070 -0.242 0.000 2.387 203 H HA -0.011 4.545 4.556 0.000 0.000 0.299 203 H C 1.792 176.936 175.328 -0.306 0.000 1.090 203 H CA 1.974 57.907 56.048 -0.191 0.000 1.332 203 H CB 0.067 29.846 29.762 0.028 0.000 1.386 203 H HN 0.439 nan 8.280 nan 0.000 0.516 204 V N -2.655 117.162 119.914 -0.162 0.000 3.376 204 V HA 0.447 4.567 4.120 0.000 0.000 0.313 204 V C 1.950 177.999 176.094 -0.075 0.000 1.393 204 V CA 0.491 62.663 62.300 -0.214 0.000 1.125 204 V CB -0.059 31.486 31.823 -0.463 0.000 1.037 204 V HN 0.363 nan 8.190 nan 0.000 0.440 205 A N 1.945 124.739 122.820 -0.044 0.000 1.908 205 A HA -0.008 4.312 4.320 0.000 0.000 0.218 205 A C 2.288 180.041 177.584 0.282 0.000 1.181 205 A CA 2.255 54.366 52.037 0.122 0.000 0.627 205 A CB -1.230 17.800 19.000 0.050 0.000 0.818 205 A HN 0.734 nan 8.150 nan 0.000 0.445 206 G N -0.175 108.719 108.800 0.156 0.000 2.421 206 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 206 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 206 G C 1.536 176.527 174.900 0.151 0.000 1.171 206 G CA 0.991 46.234 45.100 0.238 0.000 0.775 206 G HN 0.436 nan 8.290 nan 0.000 0.543 207 L N 0.367 121.617 121.223 0.046 0.000 2.046 207 L HA -0.105 4.235 4.340 0.000 0.000 0.208 207 L C 2.993 179.980 176.870 0.195 0.000 1.077 207 L CA 0.597 55.480 54.840 0.073 0.000 0.747 207 L CB -0.730 41.384 42.059 0.092 0.000 0.896 207 L HN 0.092 nan 8.230 nan 0.000 0.432 208 V N 0.366 120.442 119.914 0.269 0.000 2.295 208 V HA -0.282 3.838 4.120 0.000 0.000 0.246 208 V C 2.858 179.114 176.094 0.270 0.000 1.049 208 V CA 1.775 64.285 62.300 0.350 0.000 1.024 208 V CB -0.944 31.143 31.823 0.440 0.000 0.648 208 V HN 0.479 nan 8.190 nan 0.000 0.447 209 A N 0.130 123.096 122.820 0.243 0.000 1.917 209 A HA -0.183 4.137 4.320 0.000 0.000 0.219 209 A C 2.299 179.959 177.584 0.126 0.000 1.182 209 A CA 2.308 54.362 52.037 0.030 0.000 0.633 209 A CB -0.718 18.323 19.000 0.068 0.000 0.819 209 A HN 0.627 nan 8.150 nan 0.000 0.448 210 A N -2.263 120.668 122.820 0.186 0.000 2.169 210 A HA 0.400 4.720 4.320 0.000 0.000 0.212 210 A C 1.849 179.493 177.584 0.099 0.000 1.153 210 A CA 1.277 53.393 52.037 0.131 0.000 0.756 210 A CB -0.821 18.186 19.000 0.010 0.000 0.813 210 A HN 1.994 nan 8.150 nan 0.000 0.471 211 G N -1.922 106.952 108.800 0.125 0.000 2.132 211 G HA2 -0.217 3.743 3.960 0.000 0.000 0.234 211 G HA3 -0.217 3.743 3.960 0.000 0.000 0.234 211 G C 0.623 175.597 174.900 0.123 0.000 0.989 211 G CA 0.338 45.513 45.100 0.125 0.000 0.676 211 G HN 0.711 nan 8.290 nan 0.000 0.522 212 V N -0.983 119.013 119.914 0.137 0.000 3.608 212 V HA 0.375 4.495 4.120 0.000 0.000 0.269 212 V C 0.517 176.742 176.094 0.218 0.000 1.245 212 V CA 1.242 63.620 62.300 0.129 0.000 1.138 212 V CB -0.251 31.621 31.823 0.082 0.000 0.841 212 V HN 0.514 nan 8.190 nan 0.000 0.451 213 Y N -0.077 120.299 120.300 0.128 0.000 2.504 213 Y HA 0.537 5.087 4.550 0.000 0.000 0.344 213 Y C -2.778 173.260 175.900 0.230 0.000 1.023 213 Y CA -2.925 55.278 58.100 0.172 0.000 1.020 213 Y CB 2.161 40.751 38.460 0.216 0.000 1.282 213 Y HN -0.029 nan 8.280 nan 0.000 0.454 214 P HA -0.059 nan 4.420 nan 0.000 0.260 214 P C -0.943 176.755 177.300 0.663 0.000 1.172 214 P CA 0.509 63.775 63.100 0.276 0.000 0.760 214 P CB 0.338 32.043 31.700 0.008 0.000 0.773 215 N N 5.376 124.370 118.700 0.489 0.000 2.430 215 N HA 0.081 4.821 4.740 0.000 0.000 0.265 215 N C -1.510 174.203 175.510 0.338 0.000 1.100 215 N CA -2.159 51.133 53.050 0.404 0.000 0.961 215 N CB 0.598 39.265 38.487 0.299 0.000 1.075 215 N HN 0.239 nan 8.380 nan 0.000 0.478 216 P HA -0.013 nan 4.420 nan 0.000 0.235 216 P C 1.254 178.444 177.300 -0.184 0.000 1.177 216 P CA 0.220 62.987 63.100 -0.555 0.000 0.785 216 P CB 0.566 31.331 31.700 -1.557 0.000 0.885 217 V N 3.008 122.867 119.914 -0.092 0.000 2.317 217 V HA -0.146 3.974 4.120 0.000 0.000 0.251 217 V C -0.078 175.976 176.094 -0.067 0.000 1.065 217 V CA 2.626 64.891 62.300 -0.058 0.000 1.049 217 V CB -2.622 29.209 31.823 0.014 0.000 0.651 217 V HN 0.272 nan 8.190 nan 0.000 0.450 218 P HA -0.039 nan 4.420 nan 0.000 0.253 218 P C 0.655 177.646 177.300 -0.516 0.000 1.260 218 P CA 1.256 64.183 63.100 -0.288 0.000 0.800 218 P CB -0.004 31.505 31.700 -0.318 0.000 1.162 219 H N -1.408 117.657 119.070 -0.009 0.000 3.205 219 H HA 0.383 4.939 4.556 0.000 0.000 0.252 219 H C 0.783 176.075 175.328 -0.060 0.000 1.015 219 H CA -0.081 55.967 56.048 -0.000 0.000 1.192 219 H CB 0.770 30.595 29.762 0.104 0.000 1.474 219 H HN 0.074 nan 8.280 nan 0.000 0.484 220 A N 0.646 123.471 122.820 0.007 0.000 2.295 220 A HA 0.343 4.663 4.320 0.000 0.000 0.318 220 A C 0.203 177.764 177.584 -0.038 0.000 1.134 220 A CA -0.441 51.595 52.037 -0.001 0.000 0.827 220 A CB 0.716 19.708 19.000 -0.013 0.000 1.136 220 A HN 0.256 nan 8.150 nan 0.000 0.493 221 H N 0.145 119.275 119.070 0.099 0.000 2.395 221 H HA 0.184 4.740 4.556 0.000 0.000 0.299 221 H C -0.027 175.330 175.328 0.047 0.000 1.070 221 H CA 1.816 57.920 56.048 0.094 0.000 1.356 221 H CB 0.040 29.903 29.762 0.169 0.000 1.401 221 H HN 0.274 nan 8.280 nan 0.000 0.524 222 V N 0.402 120.419 119.914 0.172 0.000 2.932 222 V HA 0.371 4.491 4.120 0.000 0.000 0.307 222 V C -0.883 175.310 176.094 0.164 0.000 1.147 222 V CA -0.984 61.373 62.300 0.095 0.000 0.951 222 V CB 2.854 34.651 31.823 -0.044 0.000 1.031 222 V HN -0.131 nan 8.190 nan 0.000 0.426 223 V N 2.431 122.400 119.914 0.092 0.000 2.735 223 V HA 0.853 4.973 4.120 0.000 0.000 0.310 223 V C 0.024 176.160 176.094 0.071 0.000 1.061 223 V CA -0.376 61.951 62.300 0.045 0.000 0.913 223 V CB 2.398 34.147 31.823 -0.124 0.000 1.005 223 V HN 1.093 nan 8.190 nan 0.000 0.428 224 T N -0.458 114.160 114.554 0.108 0.000 2.916 224 T HA 0.865 5.215 4.350 0.000 0.000 0.292 224 T C -0.541 174.131 174.700 -0.047 0.000 1.055 224 T CA -0.778 61.376 62.100 0.090 0.000 1.009 224 T CB 2.172 71.207 68.868 0.279 0.000 1.118 224 T HN 0.868 nan 8.240 nan 0.000 0.497 225 T N 0.537 115.055 114.554 -0.059 0.000 2.827 225 T HA 0.605 4.955 4.350 0.000 0.000 0.328 225 T C -0.596 174.063 174.700 -0.068 0.000 1.598 225 T CA -0.217 61.815 62.100 -0.114 0.000 1.043 225 T CB 1.403 70.144 68.868 -0.211 0.000 1.447 225 T HN 1.258 nan 8.240 nan 0.000 0.491 226 T N -0.245 114.245 114.554 -0.107 0.000 2.862 226 T HA 0.536 4.886 4.350 0.000 0.000 0.276 226 T C 1.272 175.938 174.700 -0.056 0.000 0.974 226 T CA 0.236 62.294 62.100 -0.070 0.000 0.966 226 T CB 1.068 69.767 68.868 -0.281 0.000 1.072 226 T HN 0.794 nan 8.240 nan 0.000 0.538 227 T N -2.457 112.139 114.554 0.071 0.000 3.044 227 T HA 0.092 4.442 4.350 0.000 0.000 0.260 227 T C 1.184 175.941 174.700 0.094 0.000 1.019 227 T CA 0.010 62.155 62.100 0.075 0.000 0.921 227 T CB -0.399 68.524 68.868 0.091 0.000 1.053 227 T HN 0.910 nan 8.240 nan 0.000 0.533 228 H N 0.046 119.104 119.070 -0.020 0.000 2.549 228 H HA 0.491 5.047 4.556 0.000 0.000 0.279 228 H C 0.757 176.055 175.328 -0.051 0.000 1.018 228 H CA -0.506 55.528 56.048 -0.023 0.000 1.175 228 H CB 0.278 30.025 29.762 -0.025 0.000 1.485 228 H HN 0.274 nan 8.280 nan 0.000 0.543 229 K N 0.959 121.177 120.400 -0.302 0.000 4.047 229 K HA 0.069 4.389 4.320 0.000 0.000 0.172 229 K C 1.892 178.401 176.600 -0.152 0.000 1.146 229 K CA 0.721 56.830 56.287 -0.296 0.000 1.760 229 K CB -0.170 32.039 32.500 -0.485 0.000 2.442 229 K HN 0.154 nan 8.250 nan 0.000 0.539 230 T N 0.447 114.880 114.554 -0.201 0.000 3.007 230 T HA -0.083 4.268 4.350 0.000 0.000 0.270 230 T C 1.755 176.526 174.700 0.118 0.000 1.107 230 T CA 0.688 62.725 62.100 -0.104 0.000 1.118 230 T CB -0.072 68.639 68.868 -0.262 0.000 0.889 230 T HN 0.060 nan 8.240 nan 0.000 0.506 231 L N 1.234 122.527 121.223 0.118 0.000 2.376 231 L HA 0.441 4.781 4.340 0.000 0.000 0.219 231 L C 1.938 178.952 176.870 0.239 0.000 1.133 231 L CA 0.641 55.628 54.840 0.244 0.000 0.816 231 L CB -1.344 40.804 42.059 0.149 0.000 0.933 231 L HN 0.593 nan 8.230 nan 0.000 0.449 232 A N -1.676 121.247 122.820 0.170 0.000 2.826 232 A HA -0.123 4.197 4.320 0.000 0.000 0.274 232 A C 1.119 178.769 177.584 0.110 0.000 1.443 232 A CA 0.829 52.955 52.037 0.149 0.000 0.833 232 A CB -2.435 16.692 19.000 0.212 0.000 1.023 232 A HN 0.572 nan 8.150 nan 0.000 0.600 233 G N -0.885 107.972 108.800 0.095 0.000 2.736 233 G HA2 0.727 4.687 3.960 0.000 0.000 0.229 233 G HA3 0.727 4.687 3.960 0.000 0.000 0.229 233 G C -2.265 172.691 174.900 0.094 0.000 1.380 233 G CA -0.693 44.452 45.100 0.075 0.000 1.040 233 G HN 0.406 nan 8.290 nan 0.000 0.568 234 P HA 0.208 nan 4.420 nan 0.000 0.274 234 P C -0.742 176.581 177.300 0.038 0.000 1.256 234 P CA -0.378 62.741 63.100 0.031 0.000 0.795 234 P CB 0.931 32.623 31.700 -0.013 0.000 1.038 235 R N 0.581 121.016 120.500 -0.109 0.000 2.296 235 R HA 0.577 4.917 4.340 0.000 0.000 0.323 235 R C 0.744 176.950 176.300 -0.156 0.000 1.067 235 R CA 0.059 55.915 56.100 -0.406 0.000 0.946 235 R CB -0.136 29.828 30.300 -0.560 0.000 0.991 235 R HN 0.733 nan 8.270 nan 0.000 0.448 236 G N 0.784 109.613 108.800 0.049 0.000 2.506 236 G HA2 0.487 4.447 3.960 0.000 0.000 0.292 236 G HA3 0.487 4.447 3.960 0.000 0.000 0.292 236 G C -1.253 173.729 174.900 0.138 0.000 1.425 236 G CA -0.554 44.590 45.100 0.073 0.000 0.788 236 G HN 0.615 nan 8.290 nan 0.000 0.490 237 G N -1.609 107.243 108.800 0.086 0.000 2.537 237 G HA2 0.809 4.769 3.960 0.000 0.000 0.323 237 G HA3 0.809 4.769 3.960 0.000 0.000 0.323 237 G C -1.684 173.239 174.900 0.038 0.000 1.207 237 G CA -0.683 44.463 45.100 0.077 0.000 0.976 237 G HN 1.349 nan 8.290 nan 0.000 0.487 238 L N -0.437 120.801 121.223 0.025 0.000 2.549 238 L HA 0.604 4.944 4.340 0.000 0.000 0.259 238 L C -1.284 175.583 176.870 -0.005 0.000 0.934 238 L CA -0.544 54.293 54.840 -0.004 0.000 0.865 238 L CB 1.953 43.995 42.059 -0.028 0.000 1.352 238 L HN 0.496 nan 8.230 nan 0.000 0.410 239 I N 5.223 125.793 120.570 0.001 0.000 2.433 239 I HA 0.582 4.753 4.170 0.000 0.000 0.292 239 I C -0.860 175.268 176.117 0.017 0.000 1.001 239 I CA -0.588 60.736 61.300 0.041 0.000 1.119 239 I CB 1.720 39.793 38.000 0.121 0.000 1.289 239 I HN 0.421 nan 8.210 nan 0.000 0.438 240 L N 5.339 126.577 121.223 0.025 0.000 2.371 240 L HA 0.972 5.312 4.340 0.000 0.000 0.262 240 L C -0.524 176.398 176.870 0.087 0.000 1.006 240 L CA -0.645 54.206 54.840 0.018 0.000 0.818 240 L CB 2.164 44.162 42.059 -0.102 0.000 1.354 240 L HN 0.738 nan 8.230 nan 0.000 0.415 241 A N 2.001 124.890 122.820 0.115 0.000 2.608 241 A HA 0.775 5.095 4.320 0.000 0.000 0.292 241 A C -1.697 175.958 177.584 0.119 0.000 1.066 241 A CA -0.629 51.471 52.037 0.105 0.000 0.676 241 A CB 2.324 21.381 19.000 0.096 0.000 1.277 241 A HN 0.618 nan 8.150 nan 0.000 0.413 242 K N 0.075 120.560 120.400 0.142 0.000 2.525 242 K HA 0.532 4.852 4.320 0.000 0.000 0.254 242 K C 0.542 177.221 176.600 0.131 0.000 0.934 242 K CA 0.242 56.611 56.287 0.137 0.000 0.802 242 K CB 1.619 34.154 32.500 0.059 0.000 1.295 242 K HN 2.370 nan 8.250 nan 0.000 0.433 243 G N 1.802 110.689 108.800 0.144 0.000 2.155 243 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 243 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 243 G C 0.330 175.243 174.900 0.023 0.000 0.983 243 G CA 0.212 45.352 45.100 0.067 0.000 0.676 243 G HN 0.889 nan 8.290 nan 0.000 0.528 244 G N -0.271 108.552 108.800 0.040 0.000 2.588 244 G HA2 0.695 4.655 3.960 0.000 0.000 0.281 244 G HA3 0.695 4.655 3.960 0.000 0.000 0.281 244 G C 0.584 175.151 174.900 -0.555 0.000 1.236 244 G CA 0.791 45.733 45.100 -0.263 0.000 0.969 244 G HN 1.540 nan 8.290 nan 0.000 0.504 245 S N -2.077 113.282 115.700 -0.568 0.000 2.713 245 S HA 0.569 5.039 4.470 0.000 0.000 0.283 245 S C 1.438 175.678 174.600 -0.601 0.000 1.161 245 S CA 0.588 58.524 58.200 -0.441 0.000 0.999 245 S CB 1.298 64.360 63.200 -0.231 0.000 1.039 245 S HN 1.006 nan 8.310 nan 0.000 0.548 246 E N 0.158 120.173 120.200 -0.308 0.000 2.153 246 E HA -0.035 4.315 4.350 0.000 0.000 0.194 246 E C 2.192 178.698 176.600 -0.158 0.000 0.988 246 E CA 1.959 58.251 56.400 -0.181 0.000 0.811 246 E CB -1.952 27.707 29.700 -0.068 0.000 0.746 246 E HN 0.968 nan 8.360 nan 0.000 0.466 247 E N 0.273 120.376 120.200 -0.161 0.000 2.051 247 E HA 0.011 4.361 4.350 0.000 0.000 0.192 247 E C 2.192 178.710 176.600 -0.137 0.000 0.991 247 E CA 1.450 57.782 56.400 -0.114 0.000 0.799 247 E CB -0.858 28.788 29.700 -0.089 0.000 0.748 247 E HN 0.546 nan 8.360 nan 0.000 0.449 248 L N -0.281 120.812 121.223 -0.217 0.000 2.079 248 L HA -0.116 4.224 4.340 0.000 0.000 0.210 248 L C 2.373 179.152 176.870 -0.152 0.000 1.081 248 L CA 1.898 56.613 54.840 -0.207 0.000 0.752 248 L CB -0.655 41.251 42.059 -0.255 0.000 0.896 248 L HN 0.447 nan 8.230 nan 0.000 0.433 249 Y N -0.227 119.887 120.300 -0.310 0.000 2.373 249 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 249 Y C 2.590 178.348 175.900 -0.237 0.000 1.129 249 Y CA 0.865 58.672 58.100 -0.489 0.000 1.226 249 Y CB -0.881 37.335 38.460 -0.407 0.000 1.000 249 Y HN 0.293 nan 8.280 nan 0.000 0.549 250 K N 0.789 121.191 120.400 0.003 0.000 2.001 250 K HA -0.143 4.177 4.320 0.000 0.000 0.208 250 K C 2.033 178.623 176.600 -0.017 0.000 1.048 250 K CA 1.356 57.642 56.287 -0.002 0.000 0.932 250 K CB 0.022 32.516 32.500 -0.011 0.000 0.715 250 K HN 0.105 nan 8.250 nan 0.000 0.437 251 K N 0.531 120.904 120.400 -0.045 0.000 2.032 251 K HA -0.151 4.169 4.320 0.000 0.000 0.209 251 K C 2.124 178.697 176.600 -0.045 0.000 1.048 251 K CA 1.586 57.842 56.287 -0.052 0.000 0.927 251 K CB -0.205 32.244 32.500 -0.085 0.000 0.712 251 K HN 0.157 nan 8.250 nan 0.000 0.441 252 L N 1.220 122.400 121.223 -0.072 0.000 2.046 252 L HA -0.223 4.118 4.340 0.000 0.000 0.208 252 L C 2.024 178.939 176.870 0.076 0.000 1.077 252 L CA 1.005 55.821 54.840 -0.040 0.000 0.747 252 L CB -0.503 41.477 42.059 -0.132 0.000 0.896 252 L HN 0.248 nan 8.230 nan 0.000 0.432 253 N N -0.575 118.171 118.700 0.075 0.000 2.188 253 N HA -0.122 4.618 4.740 0.000 0.000 0.184 253 N C 2.016 177.653 175.510 0.212 0.000 1.018 253 N CA 1.340 54.441 53.050 0.085 0.000 0.858 253 N CB -0.117 38.228 38.487 -0.237 0.000 0.989 253 N HN 0.182 nan 8.380 nan 0.000 0.426 254 S N 0.681 116.451 115.700 0.116 0.000 2.387 254 S HA 0.043 4.513 4.470 0.000 0.000 0.226 254 S C 2.081 176.726 174.600 0.075 0.000 1.026 254 S CA 0.803 59.060 58.200 0.095 0.000 0.972 254 S CB -0.133 63.087 63.200 0.032 0.000 0.814 254 S HN 0.463 nan 8.310 nan 0.000 0.477 255 A N 1.236 124.095 122.820 0.064 0.000 1.902 255 A HA -0.061 4.259 4.320 0.000 0.000 0.217 255 A C 2.313 179.973 177.584 0.127 0.000 1.181 255 A CA 1.547 53.617 52.037 0.056 0.000 0.623 255 A CB -0.879 18.123 19.000 0.003 0.000 0.818 255 A HN 0.344 nan 8.150 nan 0.000 0.443 256 V N -2.446 117.574 119.914 0.178 0.000 2.307 256 V HA 0.024 4.144 4.120 0.000 0.000 0.245 256 V C 0.867 177.121 176.094 0.266 0.000 1.045 256 V CA 1.821 64.249 62.300 0.214 0.000 1.024 256 V CB -0.549 31.422 31.823 0.247 0.000 0.651 256 V HN 0.553 nan 8.190 nan 0.000 0.449 257 F N 0.968 121.008 119.950 0.151 0.000 2.604 257 F HA 0.534 5.061 4.527 0.000 0.000 0.316 257 F C -2.514 173.370 175.800 0.140 0.000 1.136 257 F CA -1.992 56.069 58.000 0.102 0.000 0.989 257 F CB 2.044 41.061 39.000 0.027 0.000 1.258 257 F HN -0.143 nan 8.300 nan 0.000 0.451 258 P HA 0.147 nan 4.420 nan 0.000 0.253 258 P C 1.081 178.207 177.300 -0.289 0.000 1.260 258 P CA 0.737 63.221 63.100 -1.026 0.000 0.800 258 P CB 0.260 31.342 31.700 -1.030 0.000 1.162 259 G N 1.503 110.231 108.800 -0.119 0.000 2.587 259 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 259 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 259 G C 1.448 176.406 174.900 0.097 0.000 1.240 259 G CA 1.115 46.221 45.100 0.009 0.000 0.794 259 G HN 0.416 nan 8.290 nan 0.000 0.580 260 G N -1.444 107.450 108.800 0.156 0.000 3.274 260 G HA2 0.486 4.446 3.960 0.000 0.000 0.250 260 G HA3 0.486 4.446 3.960 0.000 0.000 0.250 260 G C 0.467 175.408 174.900 0.068 0.000 1.024 260 G CA -0.058 45.131 45.100 0.149 0.000 0.840 260 G HN 0.476 nan 8.290 nan 0.000 0.522 261 Q N -1.379 118.502 119.800 0.135 0.000 2.605 261 Q HA 0.593 4.933 4.340 0.000 0.000 0.296 261 Q C 0.224 176.402 176.000 0.298 0.000 1.056 261 Q CA -0.702 55.197 55.803 0.160 0.000 0.778 261 Q CB 2.088 30.853 28.738 0.045 0.000 1.497 261 Q HN 0.132 nan 8.270 nan 0.000 0.443 262 G N -0.410 108.552 108.800 0.271 0.000 3.441 262 G HA2 0.522 4.482 3.960 0.000 0.000 0.195 262 G HA3 0.522 4.482 3.960 0.000 0.000 0.195 262 G C -0.211 174.772 174.900 0.138 0.000 1.633 262 G CA -0.073 45.210 45.100 0.304 0.000 0.895 262 G HN 0.559 nan 8.290 nan 0.000 0.654 263 G N 1.152 110.030 108.800 0.130 0.000 2.467 263 G HA2 0.528 4.488 3.960 0.000 0.000 0.257 263 G HA3 0.528 4.488 3.960 0.000 0.000 0.257 263 G C -2.092 172.755 174.900 -0.088 0.000 1.227 263 G CA -0.494 44.548 45.100 -0.096 0.000 0.835 263 G HN 0.426 nan 8.290 nan 0.000 0.556 264 P HA 0.273 nan 4.420 nan 0.000 0.279 264 P C -0.402 176.884 177.300 -0.022 0.000 1.276 264 P CA -0.614 62.458 63.100 -0.046 0.000 0.801 264 P CB 1.405 33.006 31.700 -0.166 0.000 1.127 265 L N 1.513 122.753 121.223 0.030 0.000 2.353 265 L HA 0.188 4.528 4.340 0.000 0.000 0.269 265 L C 1.804 178.638 176.870 -0.060 0.000 1.085 265 L CA -0.584 54.238 54.840 -0.029 0.000 0.938 265 L CB 0.143 42.101 42.059 -0.167 0.000 1.312 265 L HN 0.189 nan 8.230 nan 0.000 0.429 266 M N 0.414 120.027 119.600 0.021 0.000 2.260 266 M HA -0.202 4.278 4.480 0.000 0.000 0.261 266 M C 2.145 178.475 176.300 0.050 0.000 1.066 266 M CA 1.859 57.166 55.300 0.012 0.000 1.082 266 M CB -1.186 31.414 32.600 0.000 0.000 1.388 266 M HN 0.682 nan 8.290 nan 0.000 0.419 267 H N -2.105 116.929 119.070 -0.060 0.000 2.462 267 H HA 0.085 4.641 4.556 0.000 0.000 0.292 267 H C 1.847 177.154 175.328 -0.034 0.000 1.049 267 H CA 0.820 56.841 56.048 -0.045 0.000 1.334 267 H CB -0.577 29.154 29.762 -0.052 0.000 1.404 267 H HN 0.152 nan 8.280 nan 0.000 0.544 268 V N 1.161 120.787 119.914 -0.479 0.000 2.591 268 V HA -0.124 3.996 4.120 0.000 0.000 0.249 268 V C 2.386 178.395 176.094 -0.142 0.000 1.053 268 V CA 1.212 63.318 62.300 -0.323 0.000 1.068 268 V CB -0.322 31.283 31.823 -0.363 0.000 0.689 268 V HN 0.428 nan 8.190 nan 0.000 0.462 269 I N 0.799 121.302 120.570 -0.112 0.000 2.394 269 I HA -0.181 3.989 4.170 0.000 0.000 0.251 269 I C 2.634 178.729 176.117 -0.036 0.000 1.136 269 I CA 1.246 62.511 61.300 -0.059 0.000 1.425 269 I CB -0.474 37.496 38.000 -0.051 0.000 1.079 269 I HN 0.291 nan 8.210 nan 0.000 0.425 270 A N 1.000 123.804 122.820 -0.027 0.000 1.898 270 A HA -0.098 4.222 4.320 0.000 0.000 0.216 270 A C 2.450 180.026 177.584 -0.013 0.000 1.181 270 A CA 1.791 53.823 52.037 -0.008 0.000 0.620 270 A CB -1.315 17.691 19.000 0.011 0.000 0.819 270 A HN 0.434 nan 8.150 nan 0.000 0.442 271 G N -0.275 108.511 108.800 -0.022 0.000 2.422 271 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 271 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 271 G C 1.665 176.555 174.900 -0.016 0.000 1.146 271 G CA 1.085 46.175 45.100 -0.018 0.000 0.769 271 G HN 0.576 nan 8.290 nan 0.000 0.547 272 K N 0.586 120.974 120.400 -0.021 0.000 2.057 272 K HA 0.018 4.338 4.320 0.000 0.000 0.207 272 K C 2.947 179.537 176.600 -0.016 0.000 1.049 272 K CA 1.035 57.316 56.287 -0.011 0.000 0.931 272 K CB -0.245 32.249 32.500 -0.010 0.000 0.714 272 K HN 0.261 nan 8.250 nan 0.000 0.440 273 A N 0.933 123.742 122.820 -0.018 0.000 1.940 273 A HA -0.142 4.178 4.320 0.000 0.000 0.219 273 A C 2.292 179.859 177.584 -0.029 0.000 1.176 273 A CA 1.599 53.624 52.037 -0.021 0.000 0.631 273 A CB -0.668 18.323 19.000 -0.015 0.000 0.814 273 A HN 0.187 nan 8.150 nan 0.000 0.446 274 V N -0.657 119.242 119.914 -0.025 0.000 2.719 274 V HA 0.017 4.137 4.120 0.000 0.000 0.252 274 V C 2.630 178.695 176.094 -0.047 0.000 1.065 274 V CA 1.848 64.130 62.300 -0.030 0.000 1.086 274 V CB -0.394 31.419 31.823 -0.016 0.000 0.700 274 V HN 0.573 nan 8.190 nan 0.000 0.467 275 A N -0.418 122.375 122.820 -0.044 0.000 1.968 275 A HA 0.002 4.322 4.320 0.000 0.000 0.217 275 A C 2.064 179.570 177.584 -0.130 0.000 1.169 275 A CA 1.469 53.466 52.037 -0.067 0.000 0.638 275 A CB -0.436 18.547 19.000 -0.028 0.000 0.812 275 A HN 0.544 nan 8.150 nan 0.000 0.446 276 L N -0.881 120.283 121.223 -0.099 0.000 2.376 276 L HA -0.092 4.248 4.340 0.000 0.000 0.219 276 L C 2.489 179.259 176.870 -0.165 0.000 1.133 276 L CA 1.378 56.141 54.840 -0.129 0.000 0.816 276 L CB -0.245 41.778 42.059 -0.061 0.000 0.933 276 L HN 0.457 nan 8.230 nan 0.000 0.449 277 K N 0.437 120.760 120.400 -0.128 0.000 2.137 277 K HA -0.104 4.216 4.320 0.000 0.000 0.202 277 K C 1.786 178.295 176.600 -0.151 0.000 1.052 277 K CA 0.789 57.007 56.287 -0.115 0.000 0.961 277 K CB 0.214 32.672 32.500 -0.070 0.000 0.741 277 K HN 0.297 nan 8.250 nan 0.000 0.452 278 E N 0.131 120.228 120.200 -0.172 0.000 2.204 278 E HA -0.127 4.223 4.350 0.000 0.000 0.194 278 E C 1.661 178.017 176.600 -0.406 0.000 0.989 278 E CA 0.810 57.097 56.400 -0.189 0.000 0.824 278 E CB 0.008 29.627 29.700 -0.135 0.000 0.756 278 E HN 0.348 nan 8.360 nan 0.000 0.477 279 A N 0.628 123.046 122.820 -0.669 0.000 2.209 279 A HA -0.039 4.281 4.320 0.000 0.000 0.212 279 A C 1.903 179.105 177.584 -0.636 0.000 1.158 279 A CA 0.694 51.899 52.037 -1.387 0.000 0.742 279 A CB -0.292 18.069 19.000 -1.066 0.000 0.790 279 A HN 0.144 nan 8.150 nan 0.000 0.472 280 M N -0.112 119.303 119.600 -0.309 0.000 2.502 280 M HA 0.076 4.557 4.480 0.000 0.000 0.243 280 M C -0.194 176.090 176.300 -0.028 0.000 1.130 280 M CA 0.201 55.424 55.300 -0.129 0.000 1.055 280 M CB 0.198 32.732 32.600 -0.110 0.000 1.457 280 M HN 0.175 nan 8.290 nan 0.000 0.488 281 E N 0.777 120.974 120.200 -0.004 0.000 2.383 281 E HA 0.057 4.407 4.350 0.000 0.000 0.264 281 E C -1.809 174.873 176.600 0.138 0.000 1.050 281 E CA -1.527 54.912 56.400 0.065 0.000 0.896 281 E CB 0.239 29.982 29.700 0.071 0.000 0.982 281 E HN -0.002 nan 8.360 nan 0.000 0.424 282 P HA -0.109 nan 4.420 nan 0.000 0.218 282 P C 0.568 177.944 177.300 0.127 0.000 1.149 282 P CA 1.083 64.244 63.100 0.103 0.000 0.817 282 P CB 0.374 32.114 31.700 0.067 0.000 0.785 283 E N -1.580 118.698 120.200 0.130 0.000 2.265 283 E HA -0.152 4.198 4.350 0.000 0.000 0.196 283 E C 1.556 178.276 176.600 0.199 0.000 0.996 283 E CA 0.744 57.224 56.400 0.134 0.000 0.832 283 E CB -1.082 28.682 29.700 0.106 0.000 0.756 283 E HN 0.280 nan 8.360 nan 0.000 0.491 284 F N 1.270 121.273 119.950 0.089 0.000 2.259 284 F HA -0.018 4.509 4.527 0.000 0.000 0.298 284 F C 2.006 177.909 175.800 0.173 0.000 1.088 284 F CA 1.173 59.261 58.000 0.146 0.000 1.358 284 F CB 0.165 39.215 39.000 0.083 0.000 1.040 284 F HN -0.153 nan 8.300 nan 0.000 0.505 285 K N -0.304 120.188 120.400 0.153 0.000 2.103 285 K HA -0.129 4.191 4.320 0.000 0.000 0.204 285 K C 2.006 178.600 176.600 -0.011 0.000 1.052 285 K CA 1.765 58.080 56.287 0.047 0.000 0.945 285 K CB -0.315 32.242 32.500 0.095 0.000 0.722 285 K HN 0.391 nan 8.250 nan 0.000 0.443 286 T N -1.645 112.931 114.554 0.037 0.000 3.023 286 T HA -0.143 4.207 4.350 0.000 0.000 0.266 286 T C 1.786 176.496 174.700 0.016 0.000 1.093 286 T CA 0.638 62.755 62.100 0.027 0.000 1.129 286 T CB -0.430 68.471 68.868 0.055 0.000 0.899 286 T HN 0.330 nan 8.240 nan 0.000 0.491 287 Y N 2.437 122.674 120.300 -0.105 0.000 2.133 287 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 287 Y C 2.530 178.325 175.900 -0.175 0.000 1.134 287 Y CA 1.362 59.382 58.100 -0.134 0.000 1.133 287 Y CB -0.577 37.775 38.460 -0.180 0.000 0.987 287 Y HN 0.053 nan 8.280 nan 0.000 0.502 288 Q N 0.670 120.103 119.800 -0.611 0.000 2.124 288 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 288 Q C 2.162 177.975 176.000 -0.312 0.000 0.977 288 Q CA 1.945 57.393 55.803 -0.590 0.000 0.850 288 Q CB -0.519 27.970 28.738 -0.414 0.000 0.901 288 Q HN 0.708 nan 8.270 nan 0.000 0.429 289 Q N -0.092 119.596 119.800 -0.187 0.000 2.124 289 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 289 Q C 2.144 178.091 176.000 -0.089 0.000 0.977 289 Q CA 0.934 56.681 55.803 -0.093 0.000 0.850 289 Q CB 0.019 28.730 28.738 -0.045 0.000 0.901 289 Q HN 0.290 nan 8.270 nan 0.000 0.429 290 Q N 0.001 119.735 119.800 -0.110 0.000 2.119 290 Q HA -0.106 4.235 4.340 0.000 0.000 0.201 290 Q C 2.260 178.202 176.000 -0.097 0.000 0.972 290 Q CA 0.966 56.728 55.803 -0.069 0.000 0.847 290 Q CB -0.174 28.552 28.738 -0.021 0.000 0.903 290 Q HN 0.259 nan 8.270 nan 0.000 0.433 291 V N 1.072 120.856 119.914 -0.217 0.000 2.233 291 V HA -0.311 3.809 4.120 0.000 0.000 0.247 291 V C 2.415 178.470 176.094 -0.065 0.000 1.050 291 V CA 2.093 64.280 62.300 -0.187 0.000 1.010 291 V CB -1.223 30.396 31.823 -0.340 0.000 0.637 291 V HN 0.360 nan 8.190 nan 0.000 0.444 292 A N -0.554 122.233 122.820 -0.055 0.000 1.902 292 A HA -0.286 4.034 4.320 0.000 0.000 0.217 292 A C 2.326 179.912 177.584 0.003 0.000 1.181 292 A CA 2.316 54.358 52.037 0.008 0.000 0.623 292 A CB -0.537 18.477 19.000 0.022 0.000 0.818 292 A HN 0.538 nan 8.150 nan 0.000 0.443 293 K N -0.423 119.969 120.400 -0.014 0.000 2.032 293 K HA -0.187 4.133 4.320 0.000 0.000 0.209 293 K C 1.793 178.393 176.600 0.000 0.000 1.048 293 K CA 1.671 57.953 56.287 -0.009 0.000 0.927 293 K CB -0.179 32.314 32.500 -0.013 0.000 0.712 293 K HN 0.436 nan 8.250 nan 0.000 0.441 294 N N 0.536 119.240 118.700 0.007 0.000 2.166 294 N HA -0.143 4.597 4.740 0.000 0.000 0.186 294 N C 1.595 177.136 175.510 0.052 0.000 1.019 294 N CA 1.289 54.357 53.050 0.030 0.000 0.856 294 N CB -0.373 38.139 38.487 0.043 0.000 0.993 294 N HN 0.286 nan 8.380 nan 0.000 0.426 295 A N 1.478 124.333 122.820 0.060 0.000 1.908 295 A HA -0.154 4.167 4.320 0.000 0.000 0.218 295 A C 2.154 179.764 177.584 0.042 0.000 1.181 295 A CA 1.412 53.519 52.037 0.117 0.000 0.627 295 A CB -0.371 18.695 19.000 0.111 0.000 0.818 295 A HN 0.250 nan 8.150 nan 0.000 0.445 296 K N -0.437 119.959 120.400 -0.006 0.000 2.097 296 K HA -0.040 4.280 4.320 0.000 0.000 0.206 296 K C 2.282 178.840 176.600 -0.069 0.000 1.049 296 K CA 1.045 57.298 56.287 -0.057 0.000 0.933 296 K CB -0.306 32.171 32.500 -0.038 0.000 0.717 296 K HN 0.448 nan 8.250 nan 0.000 0.442 297 A N 1.204 124.006 122.820 -0.031 0.000 1.933 297 A HA -0.144 4.176 4.320 0.000 0.000 0.218 297 A C 2.081 179.654 177.584 -0.019 0.000 1.175 297 A CA 1.401 53.422 52.037 -0.027 0.000 0.628 297 A CB -0.399 18.593 19.000 -0.014 0.000 0.814 297 A HN 0.186 nan 8.150 nan 0.000 0.444 298 M N -1.020 118.586 119.600 0.009 0.000 2.200 298 M HA -0.081 4.399 4.480 0.000 0.000 0.265 298 M C 2.072 178.337 176.300 -0.058 0.000 1.066 298 M CA 0.975 56.324 55.300 0.083 0.000 1.127 298 M CB -0.341 32.412 32.600 0.256 0.000 1.379 298 M HN 0.244 nan 8.290 nan 0.000 0.420 299 V N 0.792 120.474 119.914 -0.386 0.000 2.295 299 V HA -0.260 3.860 4.120 0.000 0.000 0.246 299 V C 2.052 178.037 176.094 -0.181 0.000 1.049 299 V CA 1.897 63.863 62.300 -0.556 0.000 1.024 299 V CB -0.660 30.821 31.823 -0.570 0.000 0.648 299 V HN 0.476 nan 8.190 nan 0.000 0.447 300 E N -0.152 119.982 120.200 -0.111 0.000 2.033 300 E HA -0.239 4.111 4.350 0.000 0.000 0.199 300 E C 2.225 178.818 176.600 -0.012 0.000 1.011 300 E CA 2.003 58.371 56.400 -0.053 0.000 0.815 300 E CB -0.378 29.294 29.700 -0.046 0.000 0.755 300 E HN 0.446 nan 8.360 nan 0.000 0.451 301 V N 0.770 120.684 119.914 -0.000 0.000 2.282 301 V HA -0.279 3.841 4.120 0.000 0.000 0.249 301 V C 2.072 178.163 176.094 -0.005 0.000 1.057 301 V CA 1.899 64.189 62.300 -0.017 0.000 1.032 301 V CB -0.639 31.155 31.823 -0.048 0.000 0.645 301 V HN 0.202 nan 8.190 nan 0.000 0.447 302 F N -0.318 119.584 119.950 -0.080 0.000 2.161 302 F HA -0.158 4.369 4.527 0.000 0.000 0.300 302 F C 2.136 177.977 175.800 0.068 0.000 1.089 302 F CA 1.572 59.562 58.000 -0.017 0.000 1.282 302 F CB -0.451 38.490 39.000 -0.099 0.000 1.010 302 F HN 0.059 nan 8.300 nan 0.000 0.485 303 L N -0.685 120.632 121.223 0.157 0.000 2.072 303 L HA -0.165 4.175 4.340 0.000 0.000 0.205 303 L C 2.189 179.092 176.870 0.055 0.000 1.079 303 L CA 1.283 56.176 54.840 0.089 0.000 0.752 303 L CB -0.675 41.397 42.059 0.023 0.000 0.906 303 L HN 0.115 nan 8.230 nan 0.000 0.436 304 E N -0.132 120.087 120.200 0.032 0.000 2.265 304 E HA -0.143 4.207 4.350 0.000 0.000 0.196 304 E C 1.720 178.329 176.600 0.015 0.000 0.996 304 E CA 0.456 56.861 56.400 0.009 0.000 0.832 304 E CB 0.155 29.850 29.700 -0.008 0.000 0.756 304 E HN 0.279 nan 8.360 nan 0.000 0.491 305 R N -0.480 120.049 120.500 0.049 0.000 2.334 305 R HA 0.086 4.426 4.340 0.000 0.000 0.216 305 R C 0.870 177.202 176.300 0.053 0.000 0.905 305 R CA 0.598 56.744 56.100 0.077 0.000 1.064 305 R CB 0.762 31.123 30.300 0.102 0.000 1.046 305 R HN 0.245 nan 8.270 nan 0.000 0.508 306 G N 0.890 109.697 108.800 0.011 0.000 2.142 306 G HA2 -0.287 3.673 3.960 0.000 0.000 0.225 306 G HA3 -0.287 3.673 3.960 0.000 0.000 0.225 306 G C -0.540 174.202 174.900 -0.264 0.000 1.015 306 G CA -0.187 44.839 45.100 -0.125 0.000 0.716 306 G HN 0.280 nan 8.290 nan 0.000 0.508 307 Y N -0.252 120.080 120.300 0.053 0.000 2.360 307 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 307 Y C 0.749 176.705 175.900 0.094 0.000 1.039 307 Y CA -0.887 57.280 58.100 0.111 0.000 1.109 307 Y CB 1.441 40.053 38.460 0.253 0.000 1.201 307 Y HN 0.071 nan 8.280 nan 0.000 0.458 308 K N 3.011 123.522 120.400 0.185 0.000 2.310 308 K HA 0.378 4.698 4.320 0.000 0.000 0.290 308 K C -1.382 175.283 176.600 0.108 0.000 1.077 308 K CA -0.166 56.184 56.287 0.105 0.000 0.922 308 K CB 0.256 32.791 32.500 0.058 0.000 1.057 308 K HN 0.500 nan 8.250 nan 0.000 0.479 309 V N 5.906 125.853 119.914 0.055 0.000 2.350 309 V HA 0.097 4.217 4.120 0.000 0.000 0.276 309 V C 0.104 176.185 176.094 -0.021 0.000 1.028 309 V CA -0.924 61.378 62.300 0.004 0.000 0.860 309 V CB 1.367 33.131 31.823 -0.098 0.000 0.990 309 V HN 0.544 nan 8.190 nan 0.000 0.453 310 V N 4.971 124.872 119.914 -0.021 0.000 2.814 310 V HA 0.023 4.143 4.120 0.000 0.000 0.307 310 V C 1.336 177.371 176.094 -0.097 0.000 1.089 310 V CA 1.234 63.501 62.300 -0.054 0.000 1.212 310 V CB 0.676 32.460 31.823 -0.064 0.000 0.912 310 V HN 1.217 nan 8.190 nan 0.000 0.497 311 S N 2.401 118.035 115.700 -0.111 0.000 2.929 311 S HA -0.255 4.215 4.470 0.000 0.000 0.271 311 S C 1.521 176.087 174.600 -0.057 0.000 1.295 311 S CA 1.454 59.539 58.200 -0.191 0.000 1.277 311 S CB -1.644 61.314 63.200 -0.403 0.000 1.557 311 S HN 2.353 nan 8.310 nan 0.000 0.666 312 G N 0.029 108.806 108.800 -0.039 0.000 2.228 312 G HA2 0.034 3.995 3.960 0.000 0.000 0.270 312 G HA3 0.034 3.995 3.960 0.000 0.000 0.270 312 G C 0.787 175.653 174.900 -0.056 0.000 0.976 312 G CA 1.119 46.206 45.100 -0.022 0.000 0.636 312 G HN 1.967 nan 8.290 nan 0.000 0.542 313 G N -2.858 105.888 108.800 -0.090 0.000 2.428 313 G HA2 0.695 4.655 3.960 0.000 0.000 0.305 313 G HA3 0.695 4.655 3.960 0.000 0.000 0.305 313 G C -0.951 173.867 174.900 -0.135 0.000 1.260 313 G CA 0.714 45.743 45.100 -0.119 0.000 0.853 313 G HN 1.334 nan 8.290 nan 0.000 0.480 314 T N -0.629 113.857 114.554 -0.113 0.000 2.956 314 T HA 0.567 4.917 4.350 0.000 0.000 0.312 314 T C -1.394 173.272 174.700 -0.057 0.000 1.151 314 T CA -0.434 61.609 62.100 -0.096 0.000 1.024 314 T CB 1.851 70.697 68.868 -0.036 0.000 1.140 314 T HN 0.306 nan 8.240 nan 0.000 0.473 315 D N 2.772 123.144 120.400 -0.048 0.000 2.535 315 D HA 0.199 4.839 4.640 0.000 0.000 0.229 315 D C 0.233 176.614 176.300 0.135 0.000 1.238 315 D CA -0.065 53.944 54.000 0.015 0.000 0.824 315 D CB 0.650 41.439 40.800 -0.019 0.000 1.045 315 D HN 0.675 nan 8.370 nan 0.000 0.500 316 N N -0.798 117.974 118.700 0.120 0.000 3.649 316 N HA -0.027 4.713 4.740 0.000 0.000 0.342 316 N C 0.828 176.430 175.510 0.154 0.000 1.609 316 N CA -0.412 52.771 53.050 0.222 0.000 0.692 316 N CB -0.068 38.603 38.487 0.307 0.000 2.712 316 N HN -0.169 nan 8.380 nan 0.000 0.598 317 H N -0.857 118.239 119.070 0.044 0.000 2.548 317 H HA 0.349 4.905 4.556 0.000 0.000 0.265 317 H C 0.123 175.456 175.328 0.008 0.000 0.969 317 H CA 0.073 56.128 56.048 0.012 0.000 1.155 317 H CB -0.328 29.428 29.762 -0.010 0.000 1.394 317 H HN 0.516 nan 8.280 nan 0.000 0.570 318 L N -1.444 119.463 121.223 -0.528 0.000 2.250 318 L HA 0.769 5.109 4.340 0.000 0.000 0.252 318 L C -1.070 175.687 176.870 -0.189 0.000 1.054 318 L CA -1.720 52.851 54.840 -0.448 0.000 0.856 318 L CB 1.668 43.363 42.059 -0.607 0.000 1.443 318 L HN -0.024 nan 8.230 nan 0.000 0.427 319 F N -1.871 117.912 119.950 -0.280 0.000 2.725 319 F HA 0.782 5.309 4.527 0.000 0.000 0.309 319 F C -2.107 173.544 175.800 -0.248 0.000 1.132 319 F CA -1.271 56.570 58.000 -0.266 0.000 0.957 319 F CB 0.866 39.709 39.000 -0.262 0.000 1.286 319 F HN 0.546 nan 8.300 nan 0.000 0.440 320 L N 2.644 123.877 121.223 0.017 0.000 2.331 320 L HA 0.791 5.131 4.340 0.000 0.000 0.275 320 L C -0.893 176.007 176.870 0.050 0.000 1.022 320 L CA -1.463 53.349 54.840 -0.046 0.000 0.812 320 L CB 2.013 44.036 42.059 -0.061 0.000 1.257 320 L HN 0.618 nan 8.230 nan 0.000 0.435 321 V N 1.678 121.597 119.914 0.008 0.000 2.326 321 V HA 0.164 4.284 4.120 0.000 0.000 0.281 321 V C -0.292 175.849 176.094 0.079 0.000 1.015 321 V CA -0.629 61.713 62.300 0.070 0.000 0.823 321 V CB 1.430 33.292 31.823 0.065 0.000 1.009 321 V HN 0.623 nan 8.190 nan 0.000 0.436 322 D N 4.693 125.143 120.400 0.083 0.000 2.339 322 D HA 0.202 4.842 4.640 0.000 0.000 0.256 322 D C 0.507 176.871 176.300 0.105 0.000 1.214 322 D CA 0.045 54.084 54.000 0.063 0.000 0.877 322 D CB 1.429 42.250 40.800 0.034 0.000 1.111 322 D HN 0.478 nan 8.370 nan 0.000 0.478 323 L N 3.778 125.057 121.223 0.094 0.000 2.700 323 L HA 0.070 4.410 4.340 0.000 0.000 0.234 323 L C 2.051 178.962 176.870 0.068 0.000 1.156 323 L CA -0.318 54.591 54.840 0.115 0.000 0.946 323 L CB 0.565 42.698 42.059 0.124 0.000 1.216 323 L HN 0.254 nan 8.230 nan 0.000 0.493 324 V N 1.007 120.947 119.914 0.044 0.000 2.287 324 V HA -0.297 3.823 4.120 0.000 0.000 0.248 324 V C 2.327 178.432 176.094 0.019 0.000 1.053 324 V CA 2.357 64.673 62.300 0.027 0.000 1.027 324 V CB -0.460 31.373 31.823 0.017 0.000 0.646 324 V HN 0.713 nan 8.190 nan 0.000 0.447 325 D N -0.470 119.937 120.400 0.012 0.000 2.378 325 D HA -0.177 4.463 4.640 0.000 0.000 0.222 325 D C 1.471 177.763 176.300 -0.013 0.000 0.980 325 D CA 0.742 54.739 54.000 -0.006 0.000 0.907 325 D CB -0.157 40.631 40.800 -0.020 0.000 0.899 325 D HN 0.340 nan 8.370 nan 0.000 0.527 326 K N 0.338 120.742 120.400 0.006 0.000 2.358 326 K HA 0.051 4.371 4.320 0.000 0.000 0.197 326 K C 0.129 176.744 176.600 0.026 0.000 1.025 326 K CA -0.307 55.986 56.287 0.009 0.000 1.104 326 K CB 0.058 32.586 32.500 0.047 0.000 0.855 326 K HN 0.053 nan 8.250 nan 0.000 0.531 327 N N 1.185 119.900 118.700 0.025 0.000 2.738 327 N HA -0.211 4.529 4.740 0.000 0.000 0.249 327 N C -0.859 174.671 175.510 0.035 0.000 1.047 327 N CA 0.770 53.836 53.050 0.025 0.000 0.707 327 N CB -1.410 37.088 38.487 0.018 0.000 0.937 327 N HN 0.248 nan 8.380 nan 0.000 0.545 328 L N -0.120 121.130 121.223 0.045 0.000 2.388 328 L HA 0.494 4.834 4.340 0.000 0.000 0.264 328 L C 0.721 177.617 176.870 0.042 0.000 0.998 328 L CA -0.764 54.106 54.840 0.050 0.000 0.817 328 L CB 2.209 44.312 42.059 0.073 0.000 1.338 328 L HN 0.131 nan 8.230 nan 0.000 0.414 329 T N -2.002 112.571 114.554 0.033 0.000 2.928 329 T HA 0.321 4.671 4.350 0.000 0.000 0.284 329 T C 1.185 175.893 174.700 0.014 0.000 1.008 329 T CA -0.100 62.014 62.100 0.023 0.000 1.057 329 T CB 1.788 70.668 68.868 0.020 0.000 1.018 329 T HN 0.707 nan 8.240 nan 0.000 0.493 330 G N 0.773 109.573 108.800 0.000 0.000 2.450 330 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 330 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 330 G C 1.326 176.205 174.900 -0.035 0.000 1.130 330 G CA 0.841 45.932 45.100 -0.016 0.000 0.760 330 G HN 0.827 nan 8.290 nan 0.000 0.557 331 K N 0.351 120.723 120.400 -0.046 0.000 2.097 331 K HA -0.095 4.225 4.320 0.000 0.000 0.206 331 K C 2.369 178.953 176.600 -0.027 0.000 1.049 331 K CA 1.432 57.681 56.287 -0.063 0.000 0.933 331 K CB -0.116 32.347 32.500 -0.061 0.000 0.717 331 K HN 0.443 nan 8.250 nan 0.000 0.442 332 E N -0.117 120.081 120.200 -0.004 0.000 2.028 332 E HA -0.150 4.200 4.350 0.000 0.000 0.190 332 E C 2.033 178.639 176.600 0.011 0.000 0.984 332 E CA 0.904 57.310 56.400 0.010 0.000 0.800 332 E CB -0.116 29.597 29.700 0.022 0.000 0.758 332 E HN 0.379 nan 8.360 nan 0.000 0.448 333 A N 2.112 124.942 122.820 0.017 0.000 1.865 333 A HA -0.290 4.030 4.320 0.000 0.000 0.217 333 A C 2.074 179.662 177.584 0.006 0.000 1.191 333 A CA 1.980 54.031 52.037 0.022 0.000 0.623 333 A CB -0.766 18.254 19.000 0.034 0.000 0.826 333 A HN 0.316 nan 8.150 nan 0.000 0.444 334 D N 0.153 120.547 120.400 -0.011 0.000 2.106 334 D HA -0.184 4.456 4.640 0.000 0.000 0.191 334 D C 2.087 178.378 176.300 -0.016 0.000 0.997 334 D CA 1.963 55.949 54.000 -0.023 0.000 0.834 334 D CB -0.234 40.538 40.800 -0.048 0.000 0.956 334 D HN 0.340 nan 8.370 nan 0.000 0.448 335 A N 0.858 123.670 122.820 -0.013 0.000 1.933 335 A HA 0.045 4.365 4.320 0.000 0.000 0.218 335 A C 2.457 180.040 177.584 -0.001 0.000 1.175 335 A CA 2.330 54.364 52.037 -0.005 0.000 0.628 335 A CB -0.752 18.248 19.000 -0.000 0.000 0.814 335 A HN 0.383 nan 8.150 nan 0.000 0.444 336 A N -0.190 122.632 122.820 0.003 0.000 1.855 336 A HA -0.004 4.316 4.320 0.000 0.000 0.215 336 A C 2.130 179.713 177.584 -0.003 0.000 1.191 336 A CA 1.427 53.467 52.037 0.004 0.000 0.613 336 A CB -0.658 18.350 19.000 0.014 0.000 0.829 336 A HN 0.447 nan 8.150 nan 0.000 0.442 337 L N -0.432 120.791 121.223 -0.000 0.000 2.131 337 L HA -0.129 4.211 4.340 0.000 0.000 0.210 337 L C 2.746 179.596 176.870 -0.033 0.000 1.092 337 L CA 0.911 55.749 54.840 -0.004 0.000 0.759 337 L CB -0.633 41.432 42.059 0.010 0.000 0.903 337 L HN 0.510 nan 8.230 nan 0.000 0.435 338 G N -0.285 108.494 108.800 -0.034 0.000 2.418 338 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 338 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 338 G C 1.699 176.554 174.900 -0.075 0.000 1.158 338 G CA 0.266 45.332 45.100 -0.057 0.000 0.771 338 G HN 0.291 nan 8.290 nan 0.000 0.545 339 R N 0.407 120.884 120.500 -0.038 0.000 2.285 339 R HA 0.108 4.448 4.340 0.000 0.000 0.213 339 R C 2.117 178.386 176.300 -0.052 0.000 1.068 339 R CA 0.690 56.772 56.100 -0.031 0.000 1.004 339 R CB -0.047 30.245 30.300 -0.013 0.000 0.873 339 R HN 0.339 nan 8.270 nan 0.000 0.467 340 A N 0.603 123.382 122.820 -0.069 0.000 2.460 340 A HA 0.132 4.452 4.320 0.000 0.000 0.258 340 A C -0.077 177.437 177.584 -0.116 0.000 1.300 340 A CA -0.368 51.624 52.037 -0.075 0.000 0.913 340 A CB 0.080 19.053 19.000 -0.046 0.000 1.031 340 A HN 0.316 nan 8.150 nan 0.000 0.512 341 N N -1.124 117.445 118.700 -0.218 0.000 2.741 341 N HA -0.145 4.595 4.740 0.000 0.000 0.250 341 N C -0.638 174.670 175.510 -0.337 0.000 1.115 341 N CA 1.129 53.900 53.050 -0.465 0.000 0.724 341 N CB -1.528 36.806 38.487 -0.255 0.000 1.090 341 N HN 0.609 nan 8.380 nan 0.000 0.558 342 I N 0.416 120.877 120.570 -0.182 0.000 2.390 342 I HA 0.165 4.335 4.170 0.000 0.000 0.283 342 I C 0.026 176.109 176.117 -0.056 0.000 1.016 342 I CA -0.366 60.901 61.300 -0.054 0.000 1.151 342 I CB 1.392 39.411 38.000 0.032 0.000 1.293 342 I HN -0.111 nan 8.210 nan 0.000 0.458 343 T N 6.426 120.964 114.554 -0.027 0.000 2.728 343 T HA 0.462 4.812 4.350 0.000 0.000 0.296 343 T C 0.395 175.092 174.700 -0.005 0.000 0.940 343 T CA -0.420 61.686 62.100 0.010 0.000 1.013 343 T CB 1.117 70.042 68.868 0.095 0.000 0.912 343 T HN 0.441 nan 8.240 nan 0.000 0.484 344 V N 1.358 121.260 119.914 -0.020 0.000 3.998 344 V HA 0.786 4.906 4.120 0.000 0.000 0.297 344 V C -0.767 175.300 176.094 -0.045 0.000 1.378 344 V CA -1.171 61.101 62.300 -0.048 0.000 0.949 344 V CB 1.798 33.585 31.823 -0.059 0.000 1.258 344 V HN 0.908 nan 8.190 nan 0.000 0.471 345 N N -0.231 118.431 118.700 -0.062 0.000 2.452 345 N HA 0.243 4.983 4.740 0.000 0.000 0.277 345 N C -1.211 174.255 175.510 -0.073 0.000 1.078 345 N CA -0.732 52.281 53.050 -0.061 0.000 0.947 345 N CB 2.444 40.904 38.487 -0.045 0.000 1.655 345 N HN 0.968 nan 8.380 nan 0.000 0.490 346 K N 1.717 122.066 120.400 -0.086 0.000 2.489 346 K HA 0.123 4.443 4.320 0.000 0.000 0.278 346 K C -0.987 175.568 176.600 -0.075 0.000 1.000 346 K CA 0.074 56.309 56.287 -0.087 0.000 1.012 346 K CB 0.325 32.750 32.500 -0.126 0.000 0.903 346 K HN 0.592 nan 8.250 nan 0.000 0.485 347 N N 0.856 119.520 118.700 -0.059 0.000 2.287 347 N HA 0.149 4.889 4.740 0.000 0.000 0.289 347 N C -1.610 173.880 175.510 -0.034 0.000 1.066 347 N CA -0.509 52.513 53.050 -0.047 0.000 0.841 347 N CB 2.151 40.603 38.487 -0.058 0.000 1.599 347 N HN 0.619 nan 8.380 nan 0.000 0.476 348 S N 0.476 116.163 115.700 -0.021 0.000 2.579 348 S HA 0.350 4.820 4.470 0.000 0.000 0.275 348 S C 0.088 174.675 174.600 -0.022 0.000 1.345 348 S CA -0.624 57.569 58.200 -0.012 0.000 1.031 348 S CB 0.538 63.740 63.200 0.002 0.000 0.892 348 S HN 0.404 nan 8.310 nan 0.000 0.529 349 V N -0.676 119.221 119.914 -0.028 0.000 3.158 349 V HA 0.698 4.818 4.120 0.000 0.000 0.315 349 V C -3.086 172.955 176.094 -0.089 0.000 1.148 349 V CA -3.252 59.014 62.300 -0.055 0.000 1.042 349 V CB 0.845 32.641 31.823 -0.044 0.000 1.101 349 V HN 0.503 nan 8.190 nan 0.000 0.448 350 P HA 0.254 nan 4.420 nan 0.000 0.267 350 P C -0.268 176.941 177.300 -0.151 0.000 1.205 350 P CA 0.561 63.446 63.100 -0.357 0.000 0.765 350 P CB -0.042 31.316 31.700 -0.570 0.000 0.828 351 N N -0.016 118.659 118.700 -0.041 0.000 2.747 351 N HA -0.184 4.556 4.740 0.000 0.000 0.249 351 N C -0.200 175.316 175.510 0.011 0.000 1.107 351 N CA 0.841 53.906 53.050 0.024 0.000 0.707 351 N CB -1.512 36.984 38.487 0.015 0.000 1.054 351 N HN 0.560 nan 8.380 nan 0.000 0.555 352 D N 1.581 121.985 120.400 0.007 0.000 2.434 352 D HA 0.039 4.679 4.640 0.000 0.000 0.252 352 D C -0.602 175.710 176.300 0.019 0.000 1.185 352 D CA -0.855 53.150 54.000 0.009 0.000 0.886 352 D CB 0.912 41.716 40.800 0.008 0.000 1.148 352 D HN 0.201 nan 8.370 nan 0.000 0.483 353 P HA -0.021 nan 4.420 nan 0.000 0.233 353 P C 0.081 177.395 177.300 0.024 0.000 1.167 353 P CA 0.449 63.561 63.100 0.021 0.000 0.770 353 P CB 0.550 32.261 31.700 0.018 0.000 0.837 354 K N 0.594 121.010 120.400 0.026 0.000 2.139 354 K HA 0.351 4.671 4.320 0.000 0.000 0.243 354 K C 0.727 177.350 176.600 0.038 0.000 0.983 354 K CA -0.512 55.794 56.287 0.033 0.000 0.890 354 K CB 1.273 33.793 32.500 0.033 0.000 1.090 354 K HN 0.037 nan 8.250 nan 0.000 0.445 355 S N 0.055 115.786 115.700 0.052 0.000 2.614 355 S HA 0.215 4.685 4.470 0.000 0.000 0.265 355 S C -1.819 172.826 174.600 0.076 0.000 1.303 355 S CA -0.942 57.295 58.200 0.062 0.000 1.000 355 S CB 0.849 64.092 63.200 0.072 0.000 0.935 355 S HN 0.236 nan 8.310 nan 0.000 0.551 356 P HA -0.124 nan 4.420 nan 0.000 0.217 356 P C 0.820 178.180 177.300 0.100 0.000 1.148 356 P CA 1.124 64.268 63.100 0.073 0.000 0.834 356 P CB -0.054 31.689 31.700 0.071 0.000 0.783 357 F N -1.311 118.640 119.950 0.002 0.000 2.512 357 F HA -0.041 4.486 4.527 0.000 0.000 0.296 357 F C 1.795 177.600 175.800 0.007 0.000 1.110 357 F CA 0.854 58.857 58.000 0.005 0.000 1.446 357 F CB 0.035 39.038 39.000 0.005 0.000 1.092 357 F HN -0.279 nan 8.300 nan 0.000 0.554 358 V N -1.008 118.960 119.914 0.090 0.000 2.599 358 V HA 0.063 4.183 4.120 0.000 0.000 0.237 358 V C 0.727 176.815 176.094 -0.010 0.000 1.081 358 V CA 1.018 63.338 62.300 0.033 0.000 1.107 358 V CB -0.534 31.336 31.823 0.079 0.000 0.808 358 V HN 0.443 nan 8.190 nan 0.000 0.486 359 T N -0.784 113.776 114.554 0.010 0.000 0.541 359 T HA -0.247 4.104 4.350 0.000 0.000 0.774 359 T C 0.109 174.812 174.700 0.004 0.000 0.992 359 T CA 0.394 62.494 62.100 0.000 0.000 4.077 359 T CB -1.376 67.479 68.868 -0.022 0.000 2.303 359 T HN 0.386 nan 8.240 nan 0.000 0.398 360 S N 1.482 117.186 115.700 0.006 0.000 2.711 360 S HA 0.654 5.124 4.470 0.000 0.000 0.247 360 S C 0.627 175.237 174.600 0.018 0.000 1.079 360 S CA -0.099 58.110 58.200 0.015 0.000 1.050 360 S CB 0.560 63.770 63.200 0.016 0.000 0.885 360 S HN 1.341 nan 8.310 nan 0.000 0.498 361 G N 1.502 110.306 108.800 0.006 0.000 2.550 361 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 361 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 361 G C -1.775 173.114 174.900 -0.018 0.000 1.402 361 G CA -0.787 44.317 45.100 0.007 0.000 0.784 361 G HN 0.353 nan 8.290 nan 0.000 0.482 362 I N -2.341 118.210 120.570 -0.032 0.000 2.730 362 I HA 0.839 5.009 4.170 0.000 0.000 0.298 362 I C -0.673 175.362 176.117 -0.137 0.000 1.089 362 I CA -1.261 59.996 61.300 -0.071 0.000 1.041 362 I CB 2.618 40.584 38.000 -0.056 0.000 1.235 362 I HN 0.567 nan 8.210 nan 0.000 0.423 363 R N 3.915 124.314 120.500 -0.168 0.000 2.407 363 R HA 0.807 5.147 4.340 0.000 0.000 0.303 363 R C -1.675 174.405 176.300 -0.366 0.000 0.981 363 R CA -0.546 55.401 56.100 -0.256 0.000 0.905 363 R CB 1.953 32.150 30.300 -0.172 0.000 1.099 363 R HN 0.688 nan 8.270 nan 0.000 0.459 364 V N 2.592 122.109 119.914 -0.660 0.000 2.656 364 V HA 0.702 4.822 4.120 0.000 0.000 0.307 364 V C 0.116 175.805 176.094 -0.676 0.000 1.051 364 V CA -0.737 61.113 62.300 -0.750 0.000 0.893 364 V CB 1.954 33.072 31.823 -1.176 0.000 0.999 364 V HN 0.962 nan 8.190 nan 0.000 0.426 365 G N 0.763 109.347 108.800 -0.360 0.000 2.620 365 G HA2 0.548 4.508 3.960 0.000 0.000 0.301 365 G HA3 0.548 4.508 3.960 0.000 0.000 0.301 365 G C 0.322 175.159 174.900 -0.104 0.000 1.347 365 G CA 0.249 45.229 45.100 -0.200 0.000 0.971 365 G HN 0.783 nan 8.290 nan 0.000 0.488 366 T N -1.172 113.363 114.554 -0.032 0.000 3.040 366 T HA 0.214 4.564 4.350 0.000 0.000 0.250 366 T C -0.772 173.920 174.700 -0.014 0.000 1.058 366 T CA -0.017 62.075 62.100 -0.013 0.000 0.988 366 T CB 0.155 69.034 68.868 0.019 0.000 0.993 366 T HN 0.232 nan 8.240 nan 0.000 0.519 367 P HA -0.088 nan 4.420 nan 0.000 0.216 367 P C 1.859 179.188 177.300 0.048 0.000 1.157 367 P CA 1.800 64.907 63.100 0.012 0.000 0.880 367 P CB -0.281 31.422 31.700 0.005 0.000 0.791 368 A N 0.026 122.801 122.820 -0.076 0.000 1.845 368 A HA -0.191 4.129 4.320 0.000 0.000 0.215 368 A C 2.202 179.785 177.584 -0.001 0.000 1.195 368 A CA 2.062 53.993 52.037 -0.177 0.000 0.616 368 A CB -1.819 16.965 19.000 -0.360 0.000 0.832 368 A HN 0.307 nan 8.150 nan 0.000 0.443 369 I N -2.540 117.961 120.570 -0.115 0.000 2.361 369 I HA -0.161 4.009 4.170 0.000 0.000 0.251 369 I C 2.035 178.095 176.117 -0.096 0.000 1.133 369 I CA 2.095 63.202 61.300 -0.321 0.000 1.413 369 I CB -1.099 36.531 38.000 -0.617 0.000 1.073 369 I HN 0.160 nan 8.210 nan 0.000 0.424 370 T N 1.195 115.782 114.554 0.055 0.000 2.737 370 T HA -0.156 4.194 4.350 0.000 0.000 0.265 370 T C 1.966 176.857 174.700 0.318 0.000 1.038 370 T CA 1.828 64.031 62.100 0.171 0.000 1.144 370 T CB -0.347 68.574 68.868 0.087 0.000 0.866 370 T HN 0.437 nan 8.240 nan 0.000 0.434 371 R N 1.122 121.862 120.500 0.400 0.000 2.237 371 R HA 0.070 4.410 4.340 0.000 0.000 0.219 371 R C 2.305 178.682 176.300 0.129 0.000 1.080 371 R CA 0.993 57.219 56.100 0.211 0.000 0.995 371 R CB -0.083 30.272 30.300 0.092 0.000 0.875 371 R HN 0.218 nan 8.270 nan 0.000 0.462 372 R N -1.147 119.451 120.500 0.163 0.000 2.276 372 R HA 0.048 4.389 4.340 0.000 0.000 0.196 372 R C 0.574 177.033 176.300 0.266 0.000 0.961 372 R CA 0.958 57.136 56.100 0.129 0.000 1.024 372 R CB 0.394 30.730 30.300 0.061 0.000 0.940 372 R HN 0.447 nan 8.270 nan 0.000 0.480 373 G N -0.619 108.349 108.800 0.281 0.000 2.284 373 G HA2 -0.211 3.749 3.960 0.000 0.000 0.201 373 G HA3 -0.211 3.749 3.960 0.000 0.000 0.201 373 G C -0.087 174.984 174.900 0.285 0.000 0.998 373 G CA -0.395 44.926 45.100 0.369 0.000 0.651 373 G HN 0.122 nan 8.290 nan 0.000 0.489 374 F N 2.071 121.929 119.950 -0.153 0.000 2.595 374 F HA 0.548 5.075 4.527 0.000 0.000 0.359 374 F C 1.190 176.936 175.800 -0.090 0.000 1.147 374 F CA 0.332 58.188 58.000 -0.240 0.000 1.341 374 F CB 0.600 39.480 39.000 -0.200 0.000 1.104 374 F HN 0.104 nan 8.300 nan 0.000 0.603 375 K N 1.161 121.575 120.400 0.024 0.000 2.283 375 K HA 0.276 4.597 4.320 0.000 0.000 0.257 375 K C 0.836 177.427 176.600 -0.014 0.000 1.066 375 K CA -0.851 55.450 56.287 0.022 0.000 0.891 375 K CB 1.433 33.941 32.500 0.013 0.000 1.438 375 K HN 0.294 nan 8.250 nan 0.000 0.464 376 E N 0.767 120.960 120.200 -0.013 0.000 2.136 376 E HA -0.309 4.041 4.350 0.000 0.000 0.202 376 E C 1.698 178.260 176.600 -0.064 0.000 1.019 376 E CA 2.265 58.649 56.400 -0.027 0.000 0.819 376 E CB -0.272 29.414 29.700 -0.023 0.000 0.739 376 E HN 0.612 nan 8.360 nan 0.000 0.458 377 A N 0.930 123.701 122.820 -0.083 0.000 1.858 377 A HA -0.250 4.070 4.320 0.000 0.000 0.216 377 A C 2.041 179.507 177.584 -0.196 0.000 1.190 377 A CA 1.837 53.804 52.037 -0.117 0.000 0.617 377 A CB -0.548 18.393 19.000 -0.097 0.000 0.827 377 A HN 0.141 nan 8.150 nan 0.000 0.443 378 E N 0.125 120.157 120.200 -0.280 0.000 2.110 378 E HA -0.022 4.328 4.350 0.000 0.000 0.193 378 E C 2.168 178.587 176.600 -0.302 0.000 0.988 378 E CA 1.342 57.448 56.400 -0.490 0.000 0.804 378 E CB -0.508 28.565 29.700 -1.046 0.000 0.745 378 E HN 0.582 nan 8.360 nan 0.000 0.458 379 A N 0.981 123.743 122.820 -0.096 0.000 1.930 379 A HA -0.201 4.119 4.320 0.000 0.000 0.217 379 A C 1.907 179.453 177.584 -0.063 0.000 1.175 379 A CA 1.504 53.552 52.037 0.019 0.000 0.627 379 A CB -0.273 18.766 19.000 0.065 0.000 0.815 379 A HN 0.088 nan 8.150 nan 0.000 0.443 380 K N -0.641 119.693 120.400 -0.110 0.000 2.057 380 K HA -0.158 4.162 4.320 0.000 0.000 0.206 380 K C 2.103 178.563 176.600 -0.233 0.000 1.050 380 K CA 1.494 57.707 56.287 -0.123 0.000 0.935 380 K CB -0.105 32.331 32.500 -0.107 0.000 0.715 380 K HN 0.683 nan 8.250 nan 0.000 0.439 381 E N 0.920 120.905 120.200 -0.358 0.000 2.106 381 E HA -0.193 4.157 4.350 0.000 0.000 0.192 381 E C 1.982 177.941 176.600 -1.068 0.000 0.984 381 E CA 0.644 56.658 56.400 -0.644 0.000 0.806 381 E CB 0.063 29.371 29.700 -0.653 0.000 0.750 381 E HN 0.090 nan 8.360 nan 0.000 0.458 382 L N 0.849 121.616 121.223 -0.760 0.000 2.017 382 L HA -0.054 4.286 4.340 0.000 0.000 0.208 382 L C 2.261 179.025 176.870 -0.177 0.000 1.073 382 L CA 2.265 56.812 54.840 -0.488 0.000 0.745 382 L CB -0.960 41.071 42.059 -0.047 0.000 0.894 382 L HN 0.159 nan 8.230 nan 0.000 0.432 383 A N -0.355 122.418 122.820 -0.079 0.000 1.917 383 A HA -0.144 4.176 4.320 0.000 0.000 0.219 383 A C 2.346 179.806 177.584 -0.206 0.000 1.182 383 A CA 1.816 53.878 52.037 0.042 0.000 0.633 383 A CB -1.680 17.412 19.000 0.153 0.000 0.819 383 A HN 0.570 nan 8.150 nan 0.000 0.448 384 G N -1.288 107.367 108.800 -0.240 0.000 2.433 384 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 384 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 384 G C 1.343 176.222 174.900 -0.035 0.000 1.186 384 G CA 0.991 45.975 45.100 -0.194 0.000 0.779 384 G HN 0.592 nan 8.290 nan 0.000 0.543 385 W N 0.802 122.067 121.300 -0.058 0.000 2.342 385 W HA 0.021 4.681 4.660 0.000 0.000 0.297 385 W C 2.755 179.234 176.519 -0.068 0.000 1.213 385 W CA 0.715 58.035 57.345 -0.043 0.000 1.251 385 W CB -1.110 28.346 29.460 -0.006 0.000 1.136 385 W HN 0.225 nan 8.180 nan 0.000 0.526 386 M N -0.495 119.187 119.600 0.137 0.000 2.080 386 M HA -0.238 4.242 4.480 0.000 0.000 0.260 386 M C 2.143 178.365 176.300 -0.129 0.000 1.068 386 M CA 1.896 57.215 55.300 0.032 0.000 1.109 386 M CB -1.087 31.566 32.600 0.088 0.000 1.342 386 M HN -0.138 nan 8.290 nan 0.000 0.405 387 C N 0.554 119.660 119.300 -0.324 0.000 2.422 387 C HA -0.132 4.328 4.460 0.000 0.000 0.279 387 C C 2.193 177.138 174.990 -0.076 0.000 1.305 387 C CA 0.624 59.422 59.018 -0.367 0.000 1.757 387 C CB -1.176 26.317 27.740 -0.413 0.000 1.962 387 C HN 0.538 nan 8.230 nan 0.000 0.499 388 D N 0.728 121.120 120.400 -0.012 0.000 2.117 388 D HA -0.098 4.542 4.640 0.000 0.000 0.197 388 D C 2.204 178.526 176.300 0.035 0.000 0.987 388 D CA 1.119 55.143 54.000 0.040 0.000 0.829 388 D CB -0.418 40.430 40.800 0.080 0.000 0.961 388 D HN 0.293 nan 8.370 nan 0.000 0.460 389 V N 1.212 121.144 119.914 0.028 0.000 2.307 389 V HA -0.202 3.918 4.120 0.000 0.000 0.245 389 V C 2.697 178.811 176.094 0.034 0.000 1.045 389 V CA 1.097 63.412 62.300 0.025 0.000 1.024 389 V CB -0.503 31.334 31.823 0.024 0.000 0.651 389 V HN 0.183 nan 8.190 nan 0.000 0.449 390 L N -0.221 121.017 121.223 0.025 0.000 2.042 390 L HA -0.213 4.127 4.340 0.000 0.000 0.210 390 L C 2.445 179.400 176.870 0.140 0.000 1.076 390 L CA 1.688 56.575 54.840 0.078 0.000 0.749 390 L CB -0.876 41.202 42.059 0.031 0.000 0.893 390 L HN 0.348 nan 8.230 nan 0.000 0.432 391 D N -0.003 120.485 120.400 0.148 0.000 2.123 391 D HA -0.121 4.519 4.640 0.000 0.000 0.196 391 D C 1.127 177.471 176.300 0.072 0.000 0.992 391 D CA 1.416 55.492 54.000 0.127 0.000 0.833 391 D CB -0.006 40.855 40.800 0.102 0.000 0.954 391 D HN 0.227 nan 8.370 nan 0.000 0.455 392 S N 0.169 115.902 115.700 0.054 0.000 2.312 392 S HA 0.262 4.732 4.470 0.000 0.000 0.211 392 S C 1.238 175.857 174.600 0.032 0.000 1.315 392 S CA -0.364 57.857 58.200 0.036 0.000 1.267 392 S CB 0.458 63.673 63.200 0.025 0.000 1.072 392 S HN 0.169 nan 8.310 nan 0.000 0.490 393 I N 1.660 122.255 120.570 0.040 0.000 2.657 393 I HA -0.202 3.968 4.170 0.000 0.000 0.261 393 I C 1.310 177.441 176.117 0.024 0.000 1.212 393 I CA 1.290 62.610 61.300 0.034 0.000 1.453 393 I CB 0.020 38.046 38.000 0.044 0.000 1.092 393 I HN 0.485 nan 8.210 nan 0.000 0.452 394 N N -0.471 118.241 118.700 0.021 0.000 2.236 394 N HA -0.029 4.711 4.740 0.000 0.000 0.196 394 N C -0.016 175.501 175.510 0.011 0.000 1.114 394 N CA -0.166 52.894 53.050 0.015 0.000 0.859 394 N CB 0.376 38.872 38.487 0.016 0.000 0.982 394 N HN 0.175 nan 8.380 nan 0.000 0.493 395 D N 1.662 122.068 120.400 0.010 0.000 2.393 395 D HA 0.008 4.648 4.640 0.000 0.000 0.232 395 D C 0.684 176.984 176.300 0.000 0.000 1.192 395 D CA 0.090 54.093 54.000 0.005 0.000 0.882 395 D CB 0.770 41.574 40.800 0.006 0.000 1.038 395 D HN 0.059 nan 8.370 nan 0.000 0.499 396 E N 2.391 122.591 120.200 -0.001 0.000 2.265 396 E HA -0.141 4.209 4.350 0.000 0.000 0.196 396 E C 1.624 178.217 176.600 -0.012 0.000 0.996 396 E CA 0.437 56.833 56.400 -0.006 0.000 0.832 396 E CB 0.077 29.775 29.700 -0.004 0.000 0.756 396 E HN 0.606 nan 8.360 nan 0.000 0.491 397 A N 0.621 123.435 122.820 -0.011 0.000 1.968 397 A HA -0.084 4.236 4.320 0.000 0.000 0.217 397 A C 2.546 180.115 177.584 -0.024 0.000 1.169 397 A CA 0.966 52.993 52.037 -0.017 0.000 0.638 397 A CB -0.346 18.646 19.000 -0.012 0.000 0.812 397 A HN 0.131 nan 8.150 nan 0.000 0.446 398 V N 0.278 120.181 119.914 -0.019 0.000 2.307 398 V HA -0.231 3.890 4.120 0.000 0.000 0.245 398 V C 2.404 178.476 176.094 -0.037 0.000 1.045 398 V CA 1.883 64.169 62.300 -0.023 0.000 1.024 398 V CB -0.640 31.179 31.823 -0.006 0.000 0.651 398 V HN 0.565 nan 8.190 nan 0.000 0.449 399 I N -0.170 120.383 120.570 -0.028 0.000 2.226 399 I HA -0.245 3.926 4.170 0.000 0.000 0.245 399 I C 2.595 178.679 176.117 -0.055 0.000 1.100 399 I CA 1.630 62.908 61.300 -0.035 0.000 1.374 399 I CB -0.432 37.555 38.000 -0.021 0.000 1.057 399 I HN 0.409 nan 8.210 nan 0.000 0.413 400 E N 0.506 120.677 120.200 -0.048 0.000 2.051 400 E HA -0.266 4.084 4.350 0.000 0.000 0.192 400 E C 2.295 178.846 176.600 -0.082 0.000 0.991 400 E CA 1.042 57.409 56.400 -0.054 0.000 0.799 400 E CB -0.170 29.507 29.700 -0.039 0.000 0.748 400 E HN 0.372 nan 8.360 nan 0.000 0.449 401 R N 0.671 121.118 120.500 -0.089 0.000 2.091 401 R HA -0.143 4.197 4.340 0.000 0.000 0.238 401 R C 2.225 178.400 176.300 -0.209 0.000 1.136 401 R CA 1.116 57.142 56.100 -0.123 0.000 0.959 401 R CB -0.017 30.222 30.300 -0.101 0.000 0.856 401 R HN 0.114 nan 8.270 nan 0.000 0.437 402 I N 1.161 121.601 120.570 -0.217 0.000 2.493 402 I HA -0.211 3.959 4.170 0.000 0.000 0.254 402 I C 2.239 178.172 176.117 -0.305 0.000 1.160 402 I CA 1.247 62.344 61.300 -0.339 0.000 1.445 402 I CB -0.912 36.971 38.000 -0.195 0.000 1.086 402 I HN 0.271 nan 8.210 nan 0.000 0.433 403 K N 1.224 121.516 120.400 -0.180 0.000 2.155 403 K HA -0.083 4.237 4.320 0.000 0.000 0.203 403 K C 2.112 178.632 176.600 -0.134 0.000 1.052 403 K CA 1.257 57.466 56.287 -0.130 0.000 0.948 403 K CB -0.166 32.287 32.500 -0.079 0.000 0.728 403 K HN 0.299 nan 8.250 nan 0.000 0.448 404 G N 1.103 109.811 108.800 -0.153 0.000 2.403 404 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 404 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 404 G C 1.271 176.063 174.900 -0.180 0.000 1.154 404 G CA 0.451 45.474 45.100 -0.128 0.000 0.784 404 G HN 0.245 nan 8.290 nan 0.000 0.538 405 K N 0.155 120.346 120.400 -0.349 0.000 2.057 405 K HA -0.041 4.279 4.320 0.000 0.000 0.206 405 K C 2.760 179.115 176.600 -0.409 0.000 1.050 405 K CA 1.427 57.386 56.287 -0.546 0.000 0.935 405 K CB -0.244 31.503 32.500 -1.255 0.000 0.715 405 K HN 0.350 nan 8.250 nan 0.000 0.439 406 V N -0.557 119.168 119.914 -0.315 0.000 2.307 406 V HA -0.194 3.926 4.120 0.000 0.000 0.245 406 V C 2.075 178.224 176.094 0.091 0.000 1.045 406 V CA 1.351 63.662 62.300 0.019 0.000 1.024 406 V CB -0.886 30.968 31.823 0.053 0.000 0.651 406 V HN 0.162 nan 8.190 nan 0.000 0.449 407 L N 0.877 122.116 121.223 0.027 0.000 2.043 407 L HA -0.205 4.135 4.340 0.000 0.000 0.212 407 L C 2.794 179.713 176.870 0.081 0.000 1.075 407 L CA 2.367 57.244 54.840 0.061 0.000 0.752 407 L CB -0.891 41.184 42.059 0.026 0.000 0.891 407 L HN 0.539 nan 8.230 nan 0.000 0.432 408 D N 0.629 121.061 120.400 0.054 0.000 2.084 408 D HA -0.232 4.408 4.640 0.000 0.000 0.194 408 D C 2.227 178.622 176.300 0.157 0.000 0.990 408 D CA 1.400 55.446 54.000 0.077 0.000 0.826 408 D CB 0.090 40.913 40.800 0.039 0.000 0.971 408 D HN 0.376 nan 8.370 nan 0.000 0.453 409 I N 0.321 121.031 120.570 0.233 0.000 2.614 409 I HA -0.229 3.941 4.170 0.000 0.000 0.258 409 I C 2.328 178.715 176.117 0.451 0.000 1.189 409 I CA 0.525 62.037 61.300 0.354 0.000 1.462 409 I CB 0.009 38.256 38.000 0.411 0.000 1.092 409 I HN 0.163 nan 8.210 nan 0.000 0.442 410 C N 0.625 120.134 119.300 0.348 0.000 2.457 410 C HA -0.017 4.443 4.460 0.000 0.000 0.278 410 C C 3.009 178.140 174.990 0.234 0.000 1.309 410 C CA 0.965 60.170 59.018 0.313 0.000 1.735 410 C CB -1.108 26.763 27.740 0.219 0.000 1.992 410 C HN 0.668 nan 8.230 nan 0.000 0.493 411 A N 0.077 122.997 122.820 0.167 0.000 2.015 411 A HA -0.115 4.205 4.320 0.000 0.000 0.219 411 A C 2.120 179.742 177.584 0.063 0.000 1.163 411 A CA 1.102 53.197 52.037 0.097 0.000 0.646 411 A CB -0.395 18.644 19.000 0.066 0.000 0.806 411 A HN 0.669 nan 8.150 nan 0.000 0.448 412 R N -2.254 118.299 120.500 0.088 0.000 2.275 412 R HA 0.064 4.404 4.340 0.000 0.000 0.199 412 R C -0.688 175.373 176.300 -0.398 0.000 0.989 412 R CA 0.513 56.542 56.100 -0.117 0.000 1.016 412 R CB 0.057 30.300 30.300 -0.095 0.000 0.918 412 R HN 0.571 nan 8.270 nan 0.000 0.473 413 Y N 0.707 121.082 120.300 0.125 0.000 2.535 413 Y HA 0.281 4.831 4.550 0.000 0.000 0.351 413 Y C -2.306 173.639 175.900 0.076 0.000 1.050 413 Y CA -3.263 54.921 58.100 0.140 0.000 1.168 413 Y CB 0.837 39.481 38.460 0.307 0.000 1.116 413 Y HN -0.085 nan 8.280 nan 0.000 0.654 414 P HA 0.060 nan 4.420 nan 0.000 0.271 414 P C 0.848 178.114 177.300 -0.056 0.000 1.216 414 P CA 0.127 63.241 63.100 0.023 0.000 0.776 414 P CB 2.590 34.294 31.700 0.006 0.000 0.881 415 V N 3.002 122.812 119.914 -0.173 0.000 2.221 415 V HA -0.153 3.967 4.120 0.000 0.000 0.242 415 V C 0.637 176.439 176.094 -0.486 0.000 1.041 415 V CA 1.666 63.684 62.300 -0.469 0.000 0.995 415 V CB -1.157 30.202 31.823 -0.773 0.000 0.635 415 V HN 0.462 nan 8.190 nan 0.000 0.448 416 Y N -0.740 119.470 120.300 -0.149 0.000 2.352 416 Y HA 0.716 5.267 4.550 0.000 0.000 0.339 416 Y C 0.209 176.077 175.900 -0.054 0.000 0.992 416 Y CA -0.166 57.881 58.100 -0.088 0.000 1.100 416 Y CB 1.290 39.701 38.460 -0.081 0.000 1.192 416 Y HN 0.226 nan 8.280 nan 0.000 0.458 417 A N 0.000 122.884 122.820 0.107 0.000 2.254 417 A HA 0.000 4.320 4.320 0.000 0.000 0.244 417 A CA 0.000 52.073 52.037 0.060 0.000 0.836 417 A CB 0.000 19.015 19.000 0.025 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486