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 1gcg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDNFMSVV RKAIEKDGKS APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDP AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGVIQG DLIAKHWQAN QGWDLNKDGK IQYVLLKGEP DATA SEQUENCE GHPDAEARTT YVVKELNDKG IQTEQLALDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDALPE ALALVKSGAM DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLAEGKGAAD GTSWKIENKI VRVPYVGVDK DATA SEQUENCE DNLSEFTQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N 0.561 120.963 120.400 0.004 0.000 2.502 2 D HA 0.055 nan 4.640 nan 0.000 0.301 2 D C -0.857 175.444 176.300 0.002 0.000 1.202 2 D CA -0.424 53.579 54.000 0.006 0.000 0.878 2 D CB -0.352 40.451 40.800 0.006 0.000 1.062 2 D HN -0.385 7.985 8.370 0.001 0.000 0.499 3 T N 4.881 119.436 114.554 0.001 0.000 2.739 3 T HA 0.174 nan 4.350 nan 0.000 0.298 3 T C -0.708 173.990 174.700 -0.003 0.000 0.929 3 T CA 0.150 62.244 62.100 -0.009 0.000 1.014 3 T CB 0.210 69.063 68.868 -0.024 0.000 0.914 3 T HN -0.187 8.056 8.240 0.005 0.000 0.509 4 R N 7.240 127.738 120.500 -0.003 0.000 2.265 4 R HA 0.641 nan 4.340 nan 0.000 0.314 4 R C -1.242 175.055 176.300 -0.005 0.000 1.053 4 R CA -0.307 55.795 56.100 0.004 0.000 0.931 4 R CB 1.007 31.311 30.300 0.007 0.000 1.024 4 R HN 0.187 8.453 8.270 -0.005 0.000 0.457 5 I N 4.540 125.111 120.570 0.002 0.000 2.436 5 I HA 0.493 nan 4.170 nan 0.000 0.289 5 I C -1.240 174.888 176.117 0.019 0.000 1.010 5 I CA -1.366 59.929 61.300 -0.009 0.000 1.098 5 I CB 3.180 41.159 38.000 -0.035 0.000 1.266 5 I HN 0.601 8.823 8.210 0.019 0.000 0.434 6 G N 5.902 114.713 108.800 0.019 0.000 2.356 6 G HA2 0.537 nan 3.960 nan 0.000 0.298 6 G HA3 0.537 nan 3.960 nan 0.000 0.298 6 G C -2.438 172.500 174.900 0.064 0.000 1.145 6 G CA -1.328 43.796 45.100 0.041 0.000 0.850 6 G HN 0.338 8.632 8.290 0.006 0.000 0.487 7 V N 3.776 123.748 119.914 0.097 0.000 2.577 7 V HA 0.675 nan 4.120 nan 0.000 0.303 7 V C -1.286 174.922 176.094 0.190 0.000 1.042 7 V CA -1.187 61.206 62.300 0.155 0.000 0.872 7 V CB 2.855 34.764 31.823 0.143 0.000 0.998 7 V HN 0.642 8.888 8.190 0.092 0.000 0.423 8 T N 3.864 118.553 114.554 0.224 0.000 2.807 8 T HA 0.787 nan 4.350 nan 0.000 0.279 8 T C -0.892 173.940 174.700 0.220 0.000 0.993 8 T CA -2.401 59.816 62.100 0.194 0.000 0.970 8 T CB 1.432 70.381 68.868 0.135 0.000 0.950 8 T HN 0.484 8.879 8.240 0.258 0.000 0.441 9 I N 5.861 126.579 120.570 0.248 0.000 2.377 9 I HA 0.492 nan 4.170 nan 0.000 0.293 9 I C 0.361 176.591 176.117 0.189 0.000 0.987 9 I CA -3.170 58.262 61.300 0.220 0.000 1.185 9 I CB 1.333 39.498 38.000 0.276 0.000 1.341 9 I HN 0.631 9.008 8.210 0.279 0.000 0.455 10 Y N 6.465 126.788 120.300 0.038 0.000 2.274 10 Y HA -0.338 nan 4.550 nan 0.000 0.290 10 Y C -1.493 174.457 175.900 0.083 0.000 1.145 10 Y CA 2.266 60.394 58.100 0.046 0.000 1.203 10 Y CB 0.686 39.157 38.460 0.020 0.000 0.984 10 Y HN 0.285 9.077 8.280 0.309 -0.326 0.533 11 K N -3.999 116.060 120.400 -0.568 0.000 2.606 11 K HA 0.070 nan 4.320 nan 0.000 0.259 11 K C -0.081 176.419 176.600 -0.168 0.000 1.001 11 K CA -0.788 55.214 56.287 -0.476 0.000 0.881 11 K CB 1.849 33.806 32.500 -0.904 0.000 1.288 11 K HN -0.791 7.186 8.250 -0.417 0.023 0.452 12 Y N 4.651 124.840 120.300 -0.184 0.000 2.439 12 Y HA -0.325 nan 4.550 nan 0.000 0.292 12 Y C -0.097 175.747 175.900 -0.094 0.000 1.130 12 Y CA 1.699 59.733 58.100 -0.109 0.000 1.254 12 Y CB 0.244 38.666 38.460 -0.063 0.000 1.000 12 Y HN 0.124 8.721 8.280 0.127 -0.241 0.554 13 D N -6.010 114.418 120.400 0.046 0.000 2.395 13 D HA -0.073 nan 4.640 nan 0.000 0.226 13 D C -0.791 175.508 176.300 -0.001 0.000 1.146 13 D CA -1.627 52.384 54.000 0.019 0.000 0.830 13 D CB -0.986 39.830 40.800 0.027 0.000 0.958 13 D HN -0.342 8.016 8.370 0.019 0.024 0.501 14 D N 0.639 121.014 120.400 -0.042 0.000 2.348 14 D HA -0.051 nan 4.640 nan 0.000 0.253 14 D C 0.093 176.412 176.300 0.031 0.000 1.161 14 D CA 0.101 54.107 54.000 0.011 0.000 0.876 14 D CB 1.586 42.386 40.800 -0.001 0.000 1.160 14 D HN -0.809 7.439 8.370 -0.094 0.066 0.459 15 N N 6.362 125.104 118.700 0.071 0.000 2.061 15 N HA -0.349 nan 4.740 nan 0.000 0.193 15 N C 1.913 177.472 175.510 0.081 0.000 1.030 15 N CA 3.466 56.558 53.050 0.070 0.000 0.856 15 N CB -0.139 38.406 38.487 0.096 0.000 1.023 15 N HN 0.473 8.909 8.380 0.093 0.000 0.424 16 F N 1.200 121.143 119.950 -0.013 0.000 2.163 16 F HA -0.169 nan 4.527 nan 0.000 0.297 16 F C 0.929 176.722 175.800 -0.011 0.000 1.094 16 F CA 2.811 60.801 58.000 -0.016 0.000 1.290 16 F CB 0.359 39.336 39.000 -0.038 0.000 1.017 16 F HN -0.773 7.765 8.300 0.244 -0.091 0.483 17 M N -1.490 118.039 119.600 -0.119 0.000 2.374 17 M HA -0.265 nan 4.480 nan 0.000 0.264 17 M C 2.432 178.597 176.300 -0.224 0.000 1.067 17 M CA 0.164 55.357 55.300 -0.177 0.000 1.103 17 M CB -1.710 30.898 32.600 0.012 0.000 1.402 17 M HN -0.127 8.514 8.290 0.068 -0.310 0.444 18 S N 0.305 115.891 115.700 -0.190 0.000 2.402 18 S HA -0.192 nan 4.470 nan 0.000 0.229 18 S C 2.221 176.691 174.600 -0.215 0.000 1.021 18 S CA 3.775 61.852 58.200 -0.204 0.000 0.974 18 S CB -0.120 63.010 63.200 -0.117 0.000 0.800 18 S HN 0.023 8.230 8.310 -0.125 0.028 0.484 19 V N 2.174 121.944 119.914 -0.239 0.000 2.379 19 V HA -0.264 nan 4.120 nan 0.000 0.245 19 V C 1.790 177.719 176.094 -0.276 0.000 1.044 19 V CA 3.677 65.840 62.300 -0.228 0.000 1.036 19 V CB -0.375 31.323 31.823 -0.209 0.000 0.664 19 V HN -0.517 7.412 8.190 -0.256 0.108 0.453 20 V N 0.572 120.246 119.914 -0.399 0.000 2.332 20 V HA -0.443 nan 4.120 nan 0.000 0.248 20 V C 1.744 177.729 176.094 -0.182 0.000 1.055 20 V CA 4.312 66.437 62.300 -0.291 0.000 1.038 20 V CB -1.177 30.481 31.823 -0.275 0.000 0.651 20 V HN -0.181 7.674 8.190 -0.558 0.000 0.450 21 R N -1.272 119.111 120.500 -0.195 0.000 2.083 21 R HA -0.359 nan 4.340 nan 0.000 0.237 21 R C 2.016 178.204 176.300 -0.187 0.000 1.137 21 R CA 3.204 59.179 56.100 -0.207 0.000 0.951 21 R CB -0.628 29.424 30.300 -0.414 0.000 0.851 21 R HN 0.116 8.245 8.270 -0.235 0.000 0.434 22 K N -1.742 118.546 120.400 -0.187 0.000 2.097 22 K HA -0.229 nan 4.320 nan 0.000 0.205 22 K C 2.356 178.879 176.600 -0.129 0.000 1.050 22 K CA 2.928 59.129 56.287 -0.142 0.000 0.938 22 K CB -0.203 32.223 32.500 -0.123 0.000 0.718 22 K HN -0.655 7.472 8.250 -0.206 0.000 0.442 23 A N -0.078 122.660 122.820 -0.137 0.000 1.929 23 A HA -0.163 nan 4.320 nan 0.000 0.216 23 A C 2.071 179.557 177.584 -0.163 0.000 1.176 23 A CA 2.940 54.898 52.037 -0.133 0.000 0.628 23 A CB -0.784 18.144 19.000 -0.120 0.000 0.816 23 A HN -0.386 7.673 8.150 -0.151 0.000 0.444 24 I N -1.485 118.986 120.570 -0.165 0.000 2.252 24 I HA -0.637 nan 4.170 nan 0.000 0.245 24 I C 1.921 177.923 176.117 -0.192 0.000 1.102 24 I CA 4.375 65.568 61.300 -0.179 0.000 1.385 24 I CB -0.235 37.682 38.000 -0.138 0.000 1.064 24 I HN -0.096 8.021 8.210 -0.155 0.000 0.414 25 E N -0.650 119.467 120.200 -0.138 0.000 2.085 25 E HA -0.456 nan 4.350 nan 0.000 0.194 25 E C 2.287 178.798 176.600 -0.149 0.000 0.994 25 E CA 3.366 59.697 56.400 -0.115 0.000 0.801 25 E CB -0.484 29.167 29.700 -0.082 0.000 0.743 25 E HN -0.220 8.063 8.360 -0.127 0.000 0.453 26 K N -0.570 119.735 120.400 -0.159 0.000 2.026 26 K HA -0.302 nan 4.320 nan 0.000 0.208 26 K C 2.331 178.789 176.600 -0.236 0.000 1.048 26 K CA 2.673 58.865 56.287 -0.158 0.000 0.929 26 K CB -0.359 32.063 32.500 -0.131 0.000 0.713 26 K HN -0.471 7.689 8.250 -0.149 0.000 0.439 27 D N -1.895 118.286 120.400 -0.366 0.000 2.144 27 D HA -0.243 nan 4.640 nan 0.000 0.199 27 D C 2.481 178.289 176.300 -0.820 0.000 0.984 27 D CA 3.123 56.737 54.000 -0.643 0.000 0.834 27 D CB -0.249 39.984 40.800 -0.945 0.000 0.955 27 D HN -0.428 7.744 8.370 -0.329 0.000 0.465 28 G N -1.195 107.229 108.800 -0.626 0.000 2.408 28 G HA2 -0.281 nan 3.960 nan 0.000 0.217 28 G HA3 -0.281 nan 3.960 nan 0.000 0.217 28 G C 1.785 176.615 174.900 -0.116 0.000 1.150 28 G CA 1.530 46.470 45.100 -0.267 0.000 0.776 28 G HN -0.008 7.905 8.290 -0.493 0.081 0.542 29 K N 1.070 121.394 120.400 -0.125 0.000 2.148 29 K HA -0.232 nan 4.320 nan 0.000 0.204 29 K C 1.538 178.100 176.600 -0.065 0.000 1.050 29 K CA 2.363 58.607 56.287 -0.071 0.000 0.942 29 K CB 0.108 32.567 32.500 -0.068 0.000 0.724 29 K HN -0.270 7.883 8.250 -0.162 0.000 0.446 30 S N -2.484 113.153 115.700 -0.104 0.000 2.522 30 S HA -0.110 nan 4.470 nan 0.000 0.227 30 S C -0.684 173.895 174.600 -0.035 0.000 0.986 30 S CA 0.370 58.523 58.200 -0.078 0.000 0.929 30 S CB 0.544 63.676 63.200 -0.112 0.000 0.769 30 S HN -0.515 7.577 8.310 -0.164 0.121 0.529 31 A N 2.133 124.948 122.820 -0.008 0.000 2.273 31 A HA 0.488 nan 4.320 nan 0.000 0.320 31 A C -1.672 175.949 177.584 0.060 0.000 1.358 31 A CA -3.407 48.675 52.037 0.075 0.000 0.910 31 A CB 0.391 19.532 19.000 0.235 0.000 1.159 31 A HN -0.681 7.283 8.150 -0.040 0.162 0.526 32 P HA -0.139 nan 4.420 nan 0.000 0.221 32 P C -1.272 176.046 177.300 0.030 0.000 1.145 32 P CA 2.087 65.203 63.100 0.026 0.000 0.795 32 P CB -0.255 31.455 31.700 0.017 0.000 0.775 33 D N -3.694 116.730 120.400 0.040 0.000 2.340 33 D HA 0.008 nan 4.640 nan 0.000 0.217 33 D C -1.226 175.097 176.300 0.038 0.000 1.081 33 D CA -0.285 53.734 54.000 0.032 0.000 0.842 33 D CB -0.250 40.564 40.800 0.023 0.000 0.934 33 D HN 0.257 8.596 8.370 0.051 0.062 0.511 34 V N -0.371 119.583 119.914 0.065 0.000 2.715 34 V HA 0.479 nan 4.120 nan 0.000 0.310 34 V C -1.476 174.660 176.094 0.069 0.000 1.054 34 V CA -1.217 61.131 62.300 0.080 0.000 0.928 34 V CB 1.698 33.627 31.823 0.177 0.000 1.007 34 V HN -0.698 7.472 8.190 0.073 0.064 0.437 35 Q N 5.428 125.261 119.800 0.055 0.000 2.309 35 Q HA 0.388 nan 4.340 nan 0.000 0.270 35 Q C -1.778 174.255 176.000 0.055 0.000 1.023 35 Q CA -1.446 54.386 55.803 0.047 0.000 0.758 35 Q CB 3.525 32.282 28.738 0.030 0.000 1.247 35 Q HN 0.621 8.918 8.270 0.044 0.000 0.455 36 L N 5.533 126.795 121.223 0.065 0.000 2.292 36 L HA 0.479 nan 4.340 nan 0.000 0.284 36 L C -0.376 176.527 176.870 0.056 0.000 1.065 36 L CA -1.033 53.848 54.840 0.070 0.000 0.806 36 L CB 0.898 43.005 42.059 0.080 0.000 1.175 36 L HN 0.475 8.741 8.230 0.061 0.000 0.431 37 L N 5.854 127.110 121.223 0.055 0.000 2.297 37 L HA 0.309 nan 4.340 nan 0.000 0.277 37 L C -1.293 175.621 176.870 0.073 0.000 1.040 37 L CA -1.253 53.619 54.840 0.053 0.000 0.867 37 L CB 0.047 42.130 42.059 0.040 0.000 1.244 37 L HN 0.681 8.944 8.230 0.054 0.000 0.433 38 M N 2.818 122.473 119.600 0.091 0.000 2.216 38 M HA 0.269 nan 4.480 nan 0.000 0.356 38 M C -0.649 175.729 176.300 0.131 0.000 1.205 38 M CA -1.168 54.219 55.300 0.144 0.000 1.122 38 M CB -0.143 32.570 32.600 0.189 0.000 1.571 38 M HN 0.239 8.578 8.290 0.080 0.000 0.464 39 N N 2.956 121.747 118.700 0.152 0.000 2.235 39 N HA 0.226 nan 4.740 nan 0.000 0.293 39 N C -2.533 172.992 175.510 0.024 0.000 1.083 39 N CA -0.418 52.659 53.050 0.045 0.000 0.801 39 N CB 4.290 42.801 38.487 0.041 0.000 1.559 39 N HN 0.218 8.723 8.380 0.209 0.000 0.472 40 D N 0.922 121.155 120.400 -0.278 0.000 2.373 40 D HA 0.249 nan 4.640 nan 0.000 0.227 40 D C 0.147 176.359 176.300 -0.147 0.000 1.091 40 D CA -1.475 52.291 54.000 -0.390 0.000 0.840 40 D CB 0.314 40.580 40.800 -0.891 0.000 1.060 40 D HN 0.299 8.489 8.370 -0.299 0.000 0.502 41 S N 5.450 121.133 115.700 -0.028 0.000 2.603 41 S HA 0.042 nan 4.470 nan 0.000 0.220 41 S C 0.238 174.833 174.600 -0.008 0.000 0.967 41 S CA 1.168 59.371 58.200 0.005 0.000 0.920 41 S CB 1.021 64.263 63.200 0.069 0.000 0.773 41 S HN 0.495 8.821 8.310 0.028 0.000 0.529 42 Q N -1.908 117.863 119.800 -0.049 0.000 2.453 42 Q HA -0.415 nan 4.340 nan 0.000 0.294 42 Q C -0.473 175.523 176.000 -0.007 0.000 1.295 42 Q CA 0.672 56.446 55.803 -0.047 0.000 0.853 42 Q CB -2.410 26.300 28.738 -0.046 0.000 1.193 42 Q HN -0.471 7.946 8.270 -0.077 -0.193 0.461 43 N N -3.683 115.023 118.700 0.010 0.000 2.721 43 N HA -0.392 nan 4.740 nan 0.000 0.249 43 N C -1.812 173.770 175.510 0.120 0.000 1.072 43 N CA 1.449 54.568 53.050 0.115 0.000 0.710 43 N CB -0.267 38.281 38.487 0.101 0.000 0.993 43 N HN 0.242 8.579 8.380 -0.029 0.025 0.547 44 D N -2.363 118.090 120.400 0.088 0.000 2.620 44 D HA 0.206 nan 4.640 nan 0.000 0.252 44 D C -0.513 175.828 176.300 0.068 0.000 1.207 44 D CA -1.022 53.019 54.000 0.069 0.000 0.884 44 D CB 2.463 43.288 40.800 0.041 0.000 1.262 44 D HN -0.647 7.743 8.370 0.076 0.026 0.552 45 Q N 5.985 125.825 119.800 0.068 0.000 2.224 45 Q HA -0.214 nan 4.340 nan 0.000 0.203 45 Q C 1.556 177.583 176.000 0.046 0.000 0.970 45 Q CA 2.775 58.614 55.803 0.061 0.000 0.865 45 Q CB -0.081 28.687 28.738 0.050 0.000 0.922 45 Q HN 0.651 8.961 8.270 0.067 0.000 0.445 46 S N -0.194 115.528 115.700 0.036 0.000 2.383 46 S HA -0.290 nan 4.470 nan 0.000 0.227 46 S C 1.560 176.176 174.600 0.025 0.000 1.026 46 S CA 4.172 62.388 58.200 0.027 0.000 0.981 46 S CB -0.393 62.819 63.200 0.021 0.000 0.818 46 S HN -0.340 8.190 8.310 0.036 -0.198 0.472 47 K N 1.501 121.917 120.400 0.026 0.000 2.057 47 K HA -0.348 nan 4.320 nan 0.000 0.207 47 K C 2.052 178.667 176.600 0.026 0.000 1.049 47 K CA 3.406 59.704 56.287 0.019 0.000 0.931 47 K CB -0.303 32.204 32.500 0.013 0.000 0.714 47 K HN -0.524 7.894 8.250 0.029 -0.150 0.440 48 Q N -0.758 119.066 119.800 0.041 0.000 2.124 48 Q HA -0.342 nan 4.340 nan 0.000 0.202 48 Q C 2.381 178.411 176.000 0.049 0.000 0.977 48 Q CA 3.347 59.182 55.803 0.053 0.000 0.850 48 Q CB -0.163 28.621 28.738 0.076 0.000 0.901 48 Q HN -0.170 8.128 8.270 0.047 0.000 0.429 49 N N -0.735 117.991 118.700 0.043 0.000 2.188 49 N HA -0.281 nan 4.740 nan 0.000 0.184 49 N C 2.402 177.928 175.510 0.028 0.000 1.018 49 N CA 3.090 56.162 53.050 0.037 0.000 0.858 49 N CB -0.570 37.936 38.487 0.032 0.000 0.989 49 N HN -0.125 8.193 8.380 0.041 0.087 0.426 50 D N 0.423 120.837 120.400 0.022 0.000 2.183 50 D HA -0.157 nan 4.640 nan 0.000 0.203 50 D C 2.234 178.544 176.300 0.016 0.000 0.969 50 D CA 3.282 57.292 54.000 0.016 0.000 0.842 50 D CB -0.321 40.486 40.800 0.011 0.000 0.957 50 D HN -0.346 8.038 8.370 0.023 0.000 0.484 51 Q N 0.064 119.876 119.800 0.020 0.000 2.119 51 Q HA -0.257 nan 4.340 nan 0.000 0.201 51 Q C 2.756 178.772 176.000 0.026 0.000 0.972 51 Q CA 3.089 58.905 55.803 0.021 0.000 0.847 51 Q CB 0.115 28.868 28.738 0.025 0.000 0.903 51 Q HN -0.360 7.840 8.270 0.023 0.084 0.433 52 I N 0.091 120.680 120.570 0.032 0.000 2.394 52 I HA -0.531 nan 4.170 nan 0.000 0.251 52 I C 1.626 177.755 176.117 0.020 0.000 1.136 52 I CA 3.855 65.173 61.300 0.030 0.000 1.425 52 I CB -0.363 37.659 38.000 0.036 0.000 1.079 52 I HN -0.028 8.203 8.210 0.035 0.000 0.425 53 D N 0.538 120.948 120.400 0.017 0.000 2.097 53 D HA -0.229 nan 4.640 nan 0.000 0.195 53 D C 2.692 178.999 176.300 0.011 0.000 0.989 53 D CA 3.596 57.603 54.000 0.012 0.000 0.827 53 D CB -0.479 40.327 40.800 0.010 0.000 0.966 53 D HN -0.594 7.708 8.370 0.019 0.079 0.456 54 V N 0.400 120.321 119.914 0.012 0.000 2.343 54 V HA -0.351 nan 4.120 nan 0.000 0.247 54 V C 2.114 178.216 176.094 0.013 0.000 1.051 54 V CA 4.105 66.411 62.300 0.011 0.000 1.036 54 V CB -0.545 31.284 31.823 0.009 0.000 0.654 54 V HN -0.421 7.777 8.190 0.013 0.000 0.451 55 L N -2.046 119.187 121.223 0.016 0.000 2.046 55 L HA -0.414 nan 4.340 nan 0.000 0.208 55 L C 1.992 178.870 176.870 0.014 0.000 1.077 55 L CA 3.299 58.150 54.840 0.018 0.000 0.747 55 L CB -0.435 41.638 42.059 0.024 0.000 0.896 55 L HN -0.353 7.888 8.230 0.018 0.000 0.432 56 L N -2.257 118.974 121.223 0.013 0.000 2.093 56 L HA -0.341 nan 4.340 nan 0.000 0.208 56 L C 2.644 179.520 176.870 0.009 0.000 1.085 56 L CA 2.728 57.574 54.840 0.011 0.000 0.755 56 L CB -0.606 41.459 42.059 0.009 0.000 0.904 56 L HN -0.178 8.061 8.230 0.014 0.000 0.435 57 A N -0.489 122.336 122.820 0.009 0.000 1.969 57 A HA -0.212 nan 4.320 nan 0.000 0.218 57 A C 1.158 178.746 177.584 0.008 0.000 1.169 57 A CA 2.471 54.512 52.037 0.007 0.000 0.635 57 A CB -0.578 18.426 19.000 0.007 0.000 0.810 57 A HN -0.170 7.906 8.150 0.009 0.079 0.445 58 K N -4.276 116.129 120.400 0.009 0.000 2.487 58 K HA -0.048 nan 4.320 nan 0.000 0.192 58 K C -0.261 176.344 176.600 0.008 0.000 1.027 58 K CA -0.509 55.784 56.287 0.009 0.000 1.054 58 K CB 0.220 32.727 32.500 0.011 0.000 0.824 58 K HN -0.446 7.681 8.250 0.010 0.130 0.510 59 G N -1.000 107.805 108.800 0.008 0.000 2.225 59 G HA2 -0.414 nan 3.960 nan 0.000 0.264 59 G HA3 -0.414 nan 3.960 nan 0.000 0.264 59 G C -0.331 174.572 174.900 0.006 0.000 1.060 59 G CA -0.011 45.093 45.100 0.007 0.000 0.833 59 G HN -0.603 7.499 8.290 0.009 0.194 0.498 60 V N -7.255 112.663 119.914 0.007 0.000 2.740 60 V HA 0.062 nan 4.120 nan 0.000 0.303 60 V C 0.254 176.348 176.094 -0.001 0.000 1.054 60 V CA -0.538 61.764 62.300 0.003 0.000 1.106 60 V CB -0.131 31.696 31.823 0.006 0.000 0.957 60 V HN -0.712 7.483 8.190 0.009 0.000 0.486 61 K N 2.909 123.303 120.400 -0.011 0.000 2.426 61 K HA 0.033 nan 4.320 nan 0.000 0.193 61 K C -0.664 175.921 176.600 -0.025 0.000 1.028 61 K CA 0.500 56.777 56.287 -0.016 0.000 1.047 61 K CB 0.462 32.946 32.500 -0.026 0.000 0.821 61 K HN 0.676 8.917 8.250 -0.014 0.000 0.513 62 A N -4.046 118.755 122.820 -0.031 0.000 2.605 62 A HA 0.459 nan 4.320 nan 0.000 0.294 62 A C -2.824 174.740 177.584 -0.033 0.000 1.062 62 A CA -0.283 51.729 52.037 -0.041 0.000 0.682 62 A CB 3.086 22.035 19.000 -0.085 0.000 1.278 62 A HN -0.836 7.253 8.150 -0.026 0.045 0.410 63 L N -0.337 120.865 121.223 -0.034 0.000 2.346 63 L HA 0.811 nan 4.340 nan 0.000 0.276 63 L C -1.947 174.902 176.870 -0.036 0.000 1.006 63 L CA -1.449 53.376 54.840 -0.026 0.000 0.817 63 L CB 3.352 45.390 42.059 -0.035 0.000 1.272 63 L HN 0.442 8.649 8.230 -0.037 0.000 0.421 64 A N 4.500 127.337 122.820 0.028 0.000 2.323 64 A HA 0.708 nan 4.320 nan 0.000 0.305 64 A C -2.048 175.734 177.584 0.330 0.000 1.275 64 A CA -1.291 50.810 52.037 0.106 0.000 0.804 64 A CB 1.384 20.368 19.000 -0.026 0.000 1.152 64 A HN 0.993 9.174 8.150 0.052 0.000 0.487 65 I N 3.745 124.497 120.570 0.304 0.000 2.382 65 I HA 0.338 nan 4.170 nan 0.000 0.286 65 I C -1.731 174.445 176.117 0.098 0.000 1.002 65 I CA -2.194 59.236 61.300 0.216 0.000 1.135 65 I CB 1.019 39.066 38.000 0.079 0.000 1.288 65 I HN 0.093 8.432 8.210 0.215 0.000 0.448 66 N N 7.965 126.519 118.700 -0.244 0.000 2.527 66 N HA 0.153 nan 4.740 nan 0.000 0.236 66 N C -1.177 174.283 175.510 -0.083 0.000 0.999 66 N CA -1.344 51.389 53.050 -0.527 0.000 0.935 66 N CB 0.904 38.857 38.487 -0.890 0.000 1.132 66 N HN -0.115 8.225 8.380 -0.068 0.000 0.511 67 L N 3.218 124.440 121.223 -0.001 0.000 2.483 67 L HA -0.052 nan 4.340 nan 0.000 0.276 67 L C 0.778 177.642 176.870 -0.010 0.000 1.213 67 L CA 0.509 55.371 54.840 0.036 0.000 0.843 67 L CB 0.759 42.824 42.059 0.010 0.000 1.107 67 L HN 0.019 8.261 8.230 0.020 0.000 0.487 68 V N 3.053 123.006 119.914 0.065 0.000 2.300 68 V HA -0.212 nan 4.120 nan 0.000 0.241 68 V C 0.630 176.720 176.094 -0.005 0.000 1.034 68 V CA 3.116 65.474 62.300 0.096 0.000 1.021 68 V CB 0.218 32.140 31.823 0.164 0.000 0.662 68 V HN 0.091 8.627 8.190 0.086 -0.295 0.458 69 D N -1.783 118.617 120.400 -0.000 0.000 2.392 69 D HA 0.461 nan 4.640 nan 0.000 0.228 69 D C -1.339 174.917 176.300 -0.072 0.000 1.074 69 D CA -3.365 50.617 54.000 -0.031 0.000 0.838 69 D CB 1.056 41.853 40.800 -0.005 0.000 1.067 69 D HN -0.363 8.380 8.370 0.025 -0.358 0.511 70 P HA -0.184 nan 4.420 nan 0.000 0.217 70 P C 0.216 177.419 177.300 -0.163 0.000 1.148 70 P CA 1.925 64.919 63.100 -0.177 0.000 0.828 70 P CB 0.312 31.887 31.700 -0.209 0.000 0.783 71 A N -4.225 118.529 122.820 -0.110 0.000 2.121 71 A HA -0.073 nan 4.320 nan 0.000 0.218 71 A C 1.324 178.866 177.584 -0.069 0.000 1.154 71 A CA 1.876 53.860 52.037 -0.089 0.000 0.679 71 A CB -0.886 18.078 19.000 -0.060 0.000 0.795 71 A HN -0.286 8.018 8.150 -0.093 -0.210 0.458 72 A N -2.907 119.881 122.820 -0.054 0.000 2.238 72 A HA -0.012 nan 4.320 nan 0.000 0.208 72 A C 0.872 178.451 177.584 -0.007 0.000 1.177 72 A CA 0.634 52.661 52.037 -0.017 0.000 0.804 72 A CB -0.749 18.259 19.000 0.013 0.000 0.823 72 A HN -0.209 7.746 8.150 -0.058 0.160 0.482 73 A N -1.387 121.378 122.820 -0.091 0.000 1.940 73 A HA -0.324 nan 4.320 nan 0.000 0.219 73 A C 1.774 179.369 177.584 0.019 0.000 1.176 73 A CA 3.294 55.248 52.037 -0.138 0.000 0.631 73 A CB -0.692 18.032 19.000 -0.459 0.000 0.814 73 A HN -0.450 7.540 8.150 -0.140 0.076 0.446 74 G N -3.382 105.407 108.800 -0.018 0.000 2.446 74 G HA2 -0.453 nan 3.960 nan 0.000 0.217 74 G HA3 -0.453 nan 3.960 nan 0.000 0.217 74 G C 0.912 175.821 174.900 0.016 0.000 1.168 74 G CA 2.364 47.465 45.100 0.001 0.000 0.771 74 G HN -0.011 8.237 8.290 -0.054 0.010 0.551 75 T N 4.089 118.654 114.554 0.019 0.000 2.720 75 T HA -0.307 nan 4.350 nan 0.000 0.268 75 T C 2.327 177.049 174.700 0.037 0.000 1.037 75 T CA 4.427 66.539 62.100 0.020 0.000 1.144 75 T CB -0.456 68.425 68.868 0.022 0.000 0.864 75 T HN -0.148 8.099 8.240 0.012 0.000 0.444 76 V N 2.084 122.053 119.914 0.093 0.000 2.307 76 V HA -0.330 nan 4.120 nan 0.000 0.245 76 V C 1.508 177.645 176.094 0.071 0.000 1.045 76 V CA 4.463 66.835 62.300 0.119 0.000 1.024 76 V CB -0.822 31.156 31.823 0.258 0.000 0.651 76 V HN -0.498 7.747 8.190 0.113 0.013 0.449 77 I N -0.608 120.026 120.570 0.107 0.000 2.208 77 I HA -0.619 nan 4.170 nan 0.000 0.245 77 I C 1.840 177.820 176.117 -0.228 0.000 1.097 77 I CA 4.386 65.657 61.300 -0.049 0.000 1.363 77 I CB -0.292 37.728 38.000 0.034 0.000 1.051 77 I HN 0.051 8.371 8.210 0.183 0.000 0.413 78 E N -1.529 118.596 120.200 -0.125 0.000 2.152 78 E HA -0.268 nan 4.350 nan 0.000 0.192 78 E C 2.606 179.142 176.600 -0.107 0.000 0.983 78 E CA 2.405 58.725 56.400 -0.132 0.000 0.818 78 E CB -0.873 28.784 29.700 -0.071 0.000 0.758 78 E HN -0.245 8.081 8.360 -0.057 0.000 0.467 79 K N -0.384 119.976 120.400 -0.067 0.000 2.026 79 K HA -0.265 nan 4.320 nan 0.000 0.208 79 K C 2.355 178.922 176.600 -0.056 0.000 1.048 79 K CA 2.887 59.149 56.287 -0.042 0.000 0.929 79 K CB -0.110 32.382 32.500 -0.014 0.000 0.713 79 K HN -0.690 7.531 8.250 -0.048 0.000 0.439 80 A N -1.604 121.168 122.820 -0.080 0.000 1.930 80 A HA -0.204 nan 4.320 nan 0.000 0.217 80 A C 1.920 179.455 177.584 -0.082 0.000 1.175 80 A CA 2.766 54.768 52.037 -0.058 0.000 0.627 80 A CB -0.695 18.289 19.000 -0.026 0.000 0.815 80 A HN -0.182 7.915 8.150 -0.087 0.000 0.443 81 R N -0.901 119.427 120.500 -0.288 0.000 2.105 81 R HA -0.286 nan 4.340 nan 0.000 0.239 81 R C 2.931 179.202 176.300 -0.047 0.000 1.135 81 R CA 3.040 58.979 56.100 -0.269 0.000 0.967 81 R CB -0.142 29.891 30.300 -0.444 0.000 0.861 81 R HN 0.107 8.161 8.270 -0.359 0.000 0.442 82 G N -1.635 107.133 108.800 -0.053 0.000 2.432 82 G HA2 -0.201 nan 3.960 nan 0.000 0.219 82 G HA3 -0.201 nan 3.960 nan 0.000 0.219 82 G C 0.582 175.488 174.900 0.010 0.000 1.135 82 G CA 1.342 46.434 45.100 -0.014 0.000 0.767 82 G HN -0.424 7.801 8.290 -0.084 0.014 0.550 83 Q N -0.692 119.119 119.800 0.018 0.000 2.198 83 Q HA 0.098 nan 4.340 nan 0.000 0.209 83 Q C -0.899 175.133 176.000 0.055 0.000 0.848 83 Q CA -0.941 54.880 55.803 0.030 0.000 0.974 83 Q CB 0.710 29.462 28.738 0.022 0.000 1.115 83 Q HN -0.546 7.606 8.270 0.008 0.123 0.494 84 N N -3.136 115.618 118.700 0.090 0.000 2.714 84 N HA -0.477 nan 4.740 nan 0.000 0.250 84 N C -0.973 174.620 175.510 0.137 0.000 1.117 84 N CA 1.448 54.578 53.050 0.133 0.000 0.719 84 N CB -1.567 36.969 38.487 0.081 0.000 1.081 84 N HN -0.435 7.806 8.380 0.082 0.189 0.557 85 V N 1.458 121.460 119.914 0.146 0.000 2.432 85 V HA 0.219 nan 4.120 nan 0.000 0.271 85 V C -1.408 174.788 176.094 0.170 0.000 1.046 85 V CA -2.385 59.981 62.300 0.110 0.000 0.945 85 V CB 0.154 32.016 31.823 0.065 0.000 0.992 85 V HN -0.489 7.751 8.190 0.138 0.032 0.471 86 P HA 0.294 nan 4.420 nan 0.000 0.271 86 P C -1.622 175.712 177.300 0.056 0.000 1.218 86 P CA -0.304 62.836 63.100 0.067 0.000 0.780 86 P CB 0.390 32.093 31.700 0.004 0.000 0.901 87 V N 1.087 121.038 119.914 0.063 0.000 2.483 87 V HA 0.486 nan 4.120 nan 0.000 0.297 87 V C -1.053 174.985 176.094 -0.094 0.000 1.027 87 V CA -0.664 61.570 62.300 -0.110 0.000 0.855 87 V CB 2.379 34.013 31.823 -0.315 0.000 0.995 87 V HN 0.377 8.638 8.190 0.119 0.000 0.424 88 V N 6.807 126.667 119.914 -0.090 0.000 2.294 88 V HA 0.569 nan 4.120 nan 0.000 0.272 88 V C -0.306 175.841 176.094 0.087 0.000 1.027 88 V CA -1.575 60.746 62.300 0.036 0.000 0.823 88 V CB -0.592 31.207 31.823 -0.040 0.000 1.030 88 V HN 0.668 8.794 8.190 -0.107 0.000 0.457 89 F N 8.358 128.480 119.950 0.287 0.000 2.459 89 F HA 0.363 nan 4.527 nan 0.000 0.346 89 F C -0.913 175.114 175.800 0.378 0.000 1.128 89 F CA 0.435 58.640 58.000 0.342 0.000 1.268 89 F CB 0.861 40.072 39.000 0.352 0.000 1.161 89 F HN 0.457 8.969 8.300 0.355 0.000 0.583 90 F N -0.545 119.572 119.950 0.279 0.000 2.645 90 F HA 0.491 nan 4.527 nan 0.000 0.310 90 F C -0.720 175.179 175.800 0.166 0.000 1.102 90 F CA -2.091 55.921 58.000 0.020 0.000 0.952 90 F CB 2.753 41.706 39.000 -0.077 0.000 1.326 90 F HN 0.436 8.937 8.300 0.334 0.000 0.456 91 N N 0.893 119.692 118.700 0.165 0.000 1.861 91 N HA -0.523 nan 4.740 nan 0.000 0.216 91 N C -0.970 174.660 175.510 0.199 0.000 0.784 91 N CA 2.897 56.051 53.050 0.173 0.000 4.053 91 N CB -0.316 38.207 38.487 0.059 0.000 0.716 91 N HN 0.458 8.871 8.380 0.054 0.000 0.274 92 K N 2.222 122.679 120.400 0.095 0.000 2.292 92 K HA 0.101 nan 4.320 nan 0.000 0.270 92 K C -1.234 175.312 176.600 -0.091 0.000 1.062 92 K CA -1.100 55.148 56.287 -0.065 0.000 0.916 92 K CB 0.357 32.730 32.500 -0.213 0.000 1.166 92 K HN -0.354 7.861 8.250 0.031 0.054 0.458 93 E N 5.553 125.587 120.200 -0.277 0.000 2.351 93 E HA 0.015 nan 4.350 nan 0.000 0.266 93 E C -1.185 175.098 176.600 -0.529 0.000 1.031 93 E CA -2.673 53.277 56.400 -0.750 0.000 0.911 93 E CB 0.543 29.826 29.700 -0.695 0.000 0.986 93 E HN 0.064 8.312 8.360 -0.186 0.000 0.446 94 P HA 0.137 nan 4.420 nan 0.000 0.274 94 P C -1.071 176.023 177.300 -0.344 0.000 1.256 94 P CA -0.574 62.250 63.100 -0.460 0.000 0.795 94 P CB 1.010 32.320 31.700 -0.649 0.000 1.038 95 S N -1.187 114.365 115.700 -0.247 0.000 2.576 95 S HA -0.122 nan 4.470 nan 0.000 0.272 95 S C 1.683 176.194 174.600 -0.147 0.000 1.352 95 S CA 0.247 58.344 58.200 -0.171 0.000 1.021 95 S CB 1.410 64.535 63.200 -0.125 0.000 0.887 95 S HN 0.235 8.399 8.310 -0.243 0.000 0.542 96 R N 2.983 123.419 120.500 -0.106 0.000 2.081 96 R HA -0.280 nan 4.340 nan 0.000 0.235 96 R C 2.126 178.391 176.300 -0.057 0.000 1.131 96 R CA 3.145 59.200 56.100 -0.075 0.000 0.960 96 R CB -0.353 29.915 30.300 -0.053 0.000 0.856 96 R HN 0.625 8.836 8.270 -0.098 0.000 0.436 97 K N -2.180 118.188 120.400 -0.053 0.000 2.057 97 K HA -0.303 nan 4.320 nan 0.000 0.207 97 K C 2.031 178.612 176.600 -0.032 0.000 1.049 97 K CA 3.121 59.386 56.287 -0.036 0.000 0.931 97 K CB -0.397 32.083 32.500 -0.035 0.000 0.714 97 K HN 0.119 8.334 8.250 -0.059 0.000 0.440 98 A N -0.948 121.837 122.820 -0.058 0.000 1.877 98 A HA -0.195 nan 4.320 nan 0.000 0.216 98 A C 2.777 180.355 177.584 -0.010 0.000 1.186 98 A CA 2.778 54.783 52.037 -0.054 0.000 0.620 98 A CB -0.716 18.205 19.000 -0.131 0.000 0.822 98 A HN -0.443 7.659 8.150 -0.080 0.000 0.443 99 L N -2.395 118.807 121.223 -0.035 0.000 2.131 99 L HA -0.417 nan 4.340 nan 0.000 0.210 99 L C 2.067 178.947 176.870 0.017 0.000 1.092 99 L CA 2.757 57.607 54.840 0.016 0.000 0.759 99 L CB -0.338 41.711 42.059 -0.017 0.000 0.903 99 L HN -0.153 8.030 8.230 -0.080 0.000 0.435 100 D N -0.487 119.912 120.400 -0.001 0.000 2.317 100 D HA -0.137 nan 4.640 nan 0.000 0.211 100 D C 1.747 178.065 176.300 0.030 0.000 0.966 100 D CA 2.687 56.686 54.000 -0.001 0.000 0.876 100 D CB -0.523 40.271 40.800 -0.010 0.000 0.927 100 D HN 0.053 8.307 8.370 -0.013 0.108 0.519 101 S N -0.962 114.772 115.700 0.058 0.000 2.607 101 S HA -0.121 nan 4.470 nan 0.000 0.224 101 S C -0.924 173.781 174.600 0.176 0.000 0.969 101 S CA 1.451 59.700 58.200 0.083 0.000 0.927 101 S CB 0.553 63.788 63.200 0.057 0.000 0.772 101 S HN -0.384 7.803 8.310 0.050 0.153 0.533 102 Y N 0.786 121.089 120.300 0.004 0.000 2.330 102 Y HA 0.152 nan 4.550 nan 0.000 0.324 102 Y C -1.658 174.232 175.900 -0.017 0.000 1.093 102 Y CA -1.502 56.605 58.100 0.012 0.000 1.103 102 Y CB 2.456 40.943 38.460 0.045 0.000 1.183 102 Y HN -0.819 7.493 8.280 0.166 0.067 0.433 103 D N 7.408 127.700 120.400 -0.179 0.000 2.263 103 D HA -0.181 nan 4.640 nan 0.000 0.208 103 D C -0.022 176.037 176.300 -0.402 0.000 0.971 103 D CA 2.519 56.371 54.000 -0.247 0.000 0.867 103 D CB 0.002 40.715 40.800 -0.146 0.000 0.929 103 D HN 0.453 8.799 8.370 -0.041 0.000 0.492 104 K N -2.531 117.390 120.400 -0.799 0.000 2.493 104 K HA 0.089 nan 4.320 nan 0.000 0.207 104 K C -1.997 174.425 176.600 -0.296 0.000 1.033 104 K CA -0.823 55.150 56.287 -0.523 0.000 1.161 104 K CB -0.017 32.119 32.500 -0.606 0.000 0.873 104 K HN -0.350 6.985 8.250 -1.457 0.041 0.491 105 A N -0.781 121.877 122.820 -0.270 0.000 2.276 105 A HA 0.644 nan 4.320 nan 0.000 0.316 105 A C -1.613 175.874 177.584 -0.161 0.000 1.229 105 A CA -1.136 50.943 52.037 0.071 0.000 0.851 105 A CB 1.536 20.745 19.000 0.348 0.000 1.165 105 A HN -0.542 7.302 8.150 -0.387 0.073 0.513 106 Y N 1.896 122.303 120.300 0.178 0.000 2.602 106 Y HA 0.739 nan 4.550 nan 0.000 0.342 106 Y C -2.292 173.803 175.900 0.325 0.000 1.029 106 Y CA -1.558 56.646 58.100 0.174 0.000 1.080 106 Y CB 4.892 43.383 38.460 0.052 0.000 1.284 106 Y HN 0.600 9.100 8.280 0.367 0.000 0.485 107 Y N -0.530 119.942 120.300 0.286 0.000 2.457 107 Y HA 0.506 nan 4.550 nan 0.000 0.343 107 Y C -2.740 173.251 175.900 0.153 0.000 0.994 107 Y CA -1.403 56.838 58.100 0.235 0.000 1.031 107 Y CB 3.808 42.365 38.460 0.161 0.000 1.246 107 Y HN 0.485 9.010 8.280 0.409 0.000 0.449 108 V N 7.482 126.937 119.914 -0.765 0.000 2.444 108 V HA 0.712 nan 4.120 nan 0.000 0.294 108 V C -1.843 173.719 176.094 -0.887 0.000 1.022 108 V CA -1.597 60.341 62.300 -0.604 0.000 0.850 108 V CB 1.455 33.061 31.823 -0.360 0.000 0.992 108 V HN 0.355 8.070 8.190 -0.790 0.000 0.426 109 G N 5.763 114.245 108.800 -0.529 0.000 2.726 109 G HA2 0.555 nan 3.960 nan 0.000 0.198 109 G HA3 0.555 nan 3.960 nan 0.000 0.198 109 G C -2.930 171.957 174.900 -0.021 0.000 1.195 109 G CA 0.459 45.454 45.100 -0.175 0.000 0.951 109 G HN 0.585 8.674 8.290 -0.334 0.000 0.532 110 T N -4.032 110.582 114.554 0.100 0.000 2.841 110 T HA 0.334 nan 4.350 nan 0.000 0.296 110 T C -1.761 173.041 174.700 0.169 0.000 1.166 110 T CA -1.581 60.548 62.100 0.049 0.000 1.007 110 T CB 3.235 72.029 68.868 -0.122 0.000 1.253 110 T HN -0.074 8.299 8.240 0.223 0.000 0.511 111 D N 0.135 120.643 120.400 0.180 0.000 2.411 111 D HA 0.239 nan 4.640 nan 0.000 0.225 111 D C 1.107 177.542 176.300 0.225 0.000 1.156 111 D CA -1.846 52.250 54.000 0.161 0.000 0.874 111 D CB -0.502 40.362 40.800 0.108 0.000 1.034 111 D HN 0.326 8.788 8.370 0.153 0.000 0.502 112 S N 7.232 123.033 115.700 0.168 0.000 2.374 112 S HA -0.411 nan 4.470 nan 0.000 0.227 112 S C 1.360 175.939 174.600 -0.036 0.000 1.037 112 S CA 3.437 61.709 58.200 0.121 0.000 1.024 112 S CB -0.056 63.212 63.200 0.114 0.000 0.861 112 S HN 0.417 8.812 8.310 0.141 0.000 0.456 113 K N 1.021 121.344 120.400 -0.128 0.000 2.074 113 K HA -0.338 nan 4.320 nan 0.000 0.209 113 K C 1.564 177.990 176.600 -0.289 0.000 1.048 113 K CA 3.038 59.089 56.287 -0.393 0.000 0.926 113 K CB -0.292 31.857 32.500 -0.585 0.000 0.713 113 K HN -0.542 7.749 8.250 -0.085 -0.092 0.444 114 E N -1.662 118.448 120.200 -0.151 0.000 2.085 114 E HA -0.328 nan 4.350 nan 0.000 0.194 114 E C 2.136 178.610 176.600 -0.210 0.000 0.994 114 E CA 3.373 59.719 56.400 -0.091 0.000 0.801 114 E CB -0.335 29.419 29.700 0.090 0.000 0.743 114 E HN -0.350 7.859 8.360 -0.074 0.107 0.453 115 S N -2.050 113.314 115.700 -0.561 0.000 2.402 115 S HA -0.219 nan 4.470 nan 0.000 0.229 115 S C 2.376 176.779 174.600 -0.329 0.000 1.021 115 S CA 3.167 60.916 58.200 -0.752 0.000 0.974 115 S CB -0.895 61.474 63.200 -1.384 0.000 0.800 115 S HN -0.450 7.490 8.310 -0.616 0.000 0.484 116 G N 2.278 110.956 108.800 -0.203 0.000 2.404 116 G HA2 -0.257 nan 3.960 nan 0.000 0.215 116 G HA3 -0.257 nan 3.960 nan 0.000 0.215 116 G C 0.957 175.834 174.900 -0.037 0.000 1.174 116 G CA 1.915 46.978 45.100 -0.061 0.000 0.780 116 G HN -0.632 7.506 8.290 -0.225 0.017 0.537 117 V N 3.473 123.367 119.914 -0.033 0.000 2.343 117 V HA -0.413 nan 4.120 nan 0.000 0.247 117 V C 2.144 178.218 176.094 -0.034 0.000 1.051 117 V CA 3.902 66.194 62.300 -0.014 0.000 1.036 117 V CB -0.542 31.268 31.823 -0.022 0.000 0.654 117 V HN -0.501 7.646 8.190 -0.072 0.000 0.451 118 I N -1.525 119.015 120.570 -0.050 0.000 2.226 118 I HA -0.622 nan 4.170 nan 0.000 0.245 118 I C 1.639 177.737 176.117 -0.031 0.000 1.100 118 I CA 4.241 65.526 61.300 -0.026 0.000 1.374 118 I CB -0.400 37.589 38.000 -0.019 0.000 1.057 118 I HN -0.078 8.085 8.210 -0.079 0.000 0.413 119 Q N 0.079 119.840 119.800 -0.065 0.000 2.084 119 Q HA -0.343 nan 4.340 nan 0.000 0.202 119 Q C 2.655 178.572 176.000 -0.138 0.000 0.978 119 Q CA 3.634 59.393 55.803 -0.072 0.000 0.844 119 Q CB -0.194 28.495 28.738 -0.082 0.000 0.898 119 Q HN -0.014 8.201 8.270 -0.092 0.000 0.426 120 G N -1.788 106.934 108.800 -0.130 0.000 2.422 120 G HA2 -0.374 nan 3.960 nan 0.000 0.218 120 G HA3 -0.374 nan 3.960 nan 0.000 0.218 120 G C 1.178 176.012 174.900 -0.110 0.000 1.146 120 G CA 2.066 47.074 45.100 -0.154 0.000 0.769 120 G HN -0.072 8.158 8.290 -0.100 0.000 0.547 121 D N 2.895 123.263 120.400 -0.054 0.000 2.117 121 D HA -0.167 nan 4.640 nan 0.000 0.198 121 D C 2.494 178.804 176.300 0.017 0.000 0.982 121 D CA 3.249 57.240 54.000 -0.014 0.000 0.828 121 D CB -0.388 40.417 40.800 0.009 0.000 0.967 121 D HN -0.342 7.916 8.370 -0.047 0.083 0.464 122 L N -0.419 120.827 121.223 0.039 0.000 2.017 122 L HA -0.355 nan 4.340 nan 0.000 0.208 122 L C 2.059 179.035 176.870 0.176 0.000 1.073 122 L CA 3.299 58.245 54.840 0.177 0.000 0.745 122 L CB -0.065 42.146 42.059 0.254 0.000 0.894 122 L HN -0.250 7.985 8.230 0.009 0.000 0.432 123 I N -1.792 118.648 120.570 -0.217 0.000 2.286 123 I HA -0.596 nan 4.170 nan 0.000 0.248 123 I C 1.689 177.831 176.117 0.041 0.000 1.115 123 I CA 3.942 65.004 61.300 -0.397 0.000 1.392 123 I CB -0.550 37.028 38.000 -0.703 0.000 1.065 123 I HN 0.050 8.091 8.210 -0.282 0.000 0.418 124 A N -0.931 121.890 122.820 0.002 0.000 1.877 124 A HA -0.353 nan 4.320 nan 0.000 0.216 124 A C 1.522 179.175 177.584 0.116 0.000 1.186 124 A CA 3.323 55.398 52.037 0.063 0.000 0.620 124 A CB -1.062 17.941 19.000 0.004 0.000 0.822 124 A HN -0.106 7.994 8.150 -0.063 0.012 0.443 125 K N -1.103 119.334 120.400 0.062 0.000 2.009 125 K HA -0.400 nan 4.320 nan 0.000 0.210 125 K C 2.452 178.986 176.600 -0.110 0.000 1.049 125 K CA 3.277 59.538 56.287 -0.042 0.000 0.929 125 K CB -0.066 32.376 32.500 -0.097 0.000 0.714 125 K HN -0.357 7.930 8.250 0.062 0.000 0.440 126 H N -2.128 117.034 119.070 0.154 0.000 2.428 126 H HA -0.166 nan 4.556 nan 0.000 0.296 126 H C 2.043 177.274 175.328 -0.162 0.000 1.062 126 H CA 3.174 59.267 56.048 0.076 0.000 1.350 126 H CB 0.398 30.429 29.762 0.448 0.000 1.403 126 H HN -0.334 8.110 8.280 0.273 0.000 0.533 127 W N 0.221 121.547 121.300 0.044 0.000 2.355 127 W HA -0.417 nan 4.660 nan 0.000 0.309 127 W C 2.446 178.897 176.519 -0.113 0.000 1.206 127 W CA 3.052 60.412 57.345 0.025 0.000 1.284 127 W CB 0.253 29.797 29.460 0.140 0.000 1.145 127 W HN 0.240 8.706 8.180 0.476 0.000 0.502 128 Q N -2.661 117.159 119.800 0.033 0.000 2.170 128 Q HA -0.295 nan 4.340 nan 0.000 0.203 128 Q C 1.656 177.532 176.000 -0.206 0.000 0.976 128 Q CA 2.381 58.129 55.803 -0.092 0.000 0.858 128 Q CB -0.694 28.046 28.738 0.003 0.000 0.907 128 Q HN -0.489 7.900 8.270 0.197 0.000 0.433 129 A N -3.828 118.848 122.820 -0.239 0.000 2.169 129 A HA 0.028 nan 4.320 nan 0.000 0.212 129 A C -0.137 177.230 177.584 -0.361 0.000 1.153 129 A CA 0.629 52.513 52.037 -0.255 0.000 0.756 129 A CB 0.358 19.224 19.000 -0.223 0.000 0.813 129 A HN -0.659 7.240 8.150 -0.210 0.125 0.471 130 N N -0.875 117.473 118.700 -0.586 0.000 2.750 130 N HA 0.217 nan 4.740 nan 0.000 0.253 130 N C -0.292 174.788 175.510 -0.717 0.000 1.408 130 N CA -0.377 52.225 53.050 -0.747 0.000 0.780 130 N CB 0.890 38.523 38.487 -1.422 0.000 1.191 130 N HN -0.654 7.191 8.380 -0.615 0.167 0.511 131 Q N 2.843 122.355 119.800 -0.480 0.000 2.364 131 Q HA -0.168 nan 4.340 nan 0.000 0.207 131 Q C 1.896 177.711 176.000 -0.309 0.000 0.970 131 Q CA 2.409 57.944 55.803 -0.446 0.000 0.888 131 Q CB -0.342 28.224 28.738 -0.286 0.000 0.951 131 Q HN 0.666 8.712 8.270 -0.373 0.000 0.469 132 G N -1.174 107.500 108.800 -0.210 0.000 2.559 132 G HA2 -0.175 nan 3.960 nan 0.000 0.216 132 G HA3 -0.175 nan 3.960 nan 0.000 0.216 132 G C -0.229 174.734 174.900 0.105 0.000 1.126 132 G CA 0.542 45.614 45.100 -0.047 0.000 0.778 132 G HN 0.410 8.511 8.290 -0.250 0.039 0.543 133 W N -0.533 120.662 121.300 -0.176 0.000 2.519 133 W HA -0.047 nan 4.660 nan 0.000 0.266 133 W C -0.169 176.318 176.519 -0.054 0.000 1.253 133 W CA -1.141 56.158 57.345 -0.078 0.000 1.274 133 W CB 0.057 29.509 29.460 -0.014 0.000 1.114 133 W HN -0.454 7.472 8.180 -0.148 0.165 0.596 134 D N 0.441 120.799 120.400 -0.070 0.000 2.508 134 D HA 0.041 nan 4.640 nan 0.000 0.224 134 D C 1.288 177.660 176.300 0.121 0.000 1.171 134 D CA -0.891 53.166 54.000 0.095 0.000 1.006 134 D CB -1.289 39.461 40.800 -0.082 0.000 1.073 134 D HN -0.627 7.438 8.370 -0.277 0.138 0.513 135 L N 2.196 123.518 121.223 0.166 0.000 2.042 135 L HA -0.330 nan 4.340 nan 0.000 0.210 135 L C 0.807 177.728 176.870 0.085 0.000 1.076 135 L CA 2.351 57.257 54.840 0.111 0.000 0.749 135 L CB -0.473 41.650 42.059 0.106 0.000 0.893 135 L HN -0.205 8.205 8.230 0.232 -0.041 0.432 136 N N -3.954 114.805 118.700 0.099 0.000 2.270 136 N HA -0.009 nan 4.740 nan 0.000 0.198 136 N C -0.509 175.044 175.510 0.072 0.000 1.117 136 N CA -0.679 52.414 53.050 0.073 0.000 0.845 136 N CB 0.488 39.014 38.487 0.065 0.000 0.980 136 N HN -0.640 8.041 8.380 0.132 -0.221 0.486 137 K N -2.458 117.991 120.400 0.082 0.000 3.016 137 K HA -0.357 nan 4.320 nan 0.000 0.262 137 K C -0.507 176.140 176.600 0.078 0.000 1.043 137 K CA 1.179 57.506 56.287 0.067 0.000 0.761 137 K CB -1.476 31.047 32.500 0.038 0.000 1.230 137 K HN -0.266 7.849 8.250 0.093 0.191 0.485 138 D N -2.605 117.859 120.400 0.107 0.000 2.349 138 D HA -0.008 nan 4.640 nan 0.000 0.214 138 D C 1.062 177.437 176.300 0.124 0.000 1.063 138 D CA -0.620 53.437 54.000 0.095 0.000 0.847 138 D CB -0.577 40.269 40.800 0.077 0.000 0.933 138 D HN -0.478 8.234 8.370 0.129 -0.264 0.513 139 G N 0.567 109.480 108.800 0.188 0.000 2.168 139 G HA2 -0.545 nan 3.960 nan 0.000 0.263 139 G HA3 -0.545 nan 3.960 nan 0.000 0.263 139 G C -1.203 173.864 174.900 0.277 0.000 0.977 139 G CA 0.700 45.947 45.100 0.245 0.000 0.659 139 G HN -0.001 8.725 8.290 0.196 -0.318 0.533 140 K N -1.409 119.127 120.400 0.226 0.000 2.259 140 K HA 0.515 nan 4.320 nan 0.000 0.249 140 K C -0.748 175.861 176.600 0.013 0.000 0.942 140 K CA -2.146 54.190 56.287 0.081 0.000 0.816 140 K CB 2.556 35.081 32.500 0.041 0.000 1.155 140 K HN -0.619 7.975 8.250 0.231 -0.205 0.428 141 I N 3.353 123.754 120.570 -0.282 0.000 2.352 141 I HA -0.118 nan 4.170 nan 0.000 0.290 141 I C -1.220 174.863 176.117 -0.056 0.000 1.036 141 I CA -0.314 60.738 61.300 -0.414 0.000 1.336 141 I CB 0.245 37.823 38.000 -0.704 0.000 1.407 141 I HN 0.455 8.485 8.210 -0.301 0.000 0.497 142 Q N 7.944 127.754 119.800 0.016 0.000 2.322 142 Q HA 0.414 nan 4.340 nan 0.000 0.256 142 Q C -1.450 174.553 176.000 0.004 0.000 0.960 142 Q CA -0.647 55.147 55.803 -0.015 0.000 0.934 142 Q CB 0.260 28.986 28.738 -0.020 0.000 1.200 142 Q HN -0.059 8.502 8.270 0.067 -0.251 0.435 143 Y N 0.706 120.919 120.300 -0.146 0.000 2.602 143 Y HA 0.903 nan 4.550 nan 0.000 0.342 143 Y C -2.482 173.293 175.900 -0.209 0.000 1.029 143 Y CA -3.001 55.009 58.100 -0.150 0.000 1.080 143 Y CB 3.129 41.500 38.460 -0.148 0.000 1.284 143 Y HN 0.568 8.642 8.280 -0.343 0.000 0.485 144 V N -5.882 113.929 119.914 -0.172 0.000 2.815 144 V HA 0.869 nan 4.120 nan 0.000 0.314 144 V C -2.430 173.671 176.094 0.012 0.000 1.064 144 V CA -3.182 58.894 62.300 -0.373 0.000 0.952 144 V CB 2.327 33.781 31.823 -0.616 0.000 1.020 144 V HN 0.361 8.556 8.190 0.007 0.000 0.439 145 L N 2.292 123.522 121.223 0.011 0.000 2.410 145 L HA 0.829 nan 4.340 nan 0.000 0.270 145 L C -2.009 175.000 176.870 0.232 0.000 0.983 145 L CA -1.264 53.682 54.840 0.178 0.000 0.822 145 L CB 3.724 45.915 42.059 0.220 0.000 1.285 145 L HN 0.130 8.245 8.230 -0.192 0.000 0.409 146 L N 5.238 126.585 121.223 0.206 0.000 2.259 146 L HA 0.383 nan 4.340 nan 0.000 0.288 146 L C -1.834 175.045 176.870 0.014 0.000 1.051 146 L CA -0.899 54.025 54.840 0.139 0.000 0.824 146 L CB 0.200 42.324 42.059 0.108 0.000 1.206 146 L HN 0.726 9.062 8.230 0.177 0.000 0.429 147 K N 4.585 124.958 120.400 -0.046 0.000 2.098 147 K HA 0.471 nan 4.320 nan 0.000 0.261 147 K C -0.138 176.215 176.600 -0.411 0.000 0.987 147 K CA -1.463 54.720 56.287 -0.173 0.000 0.916 147 K CB 3.130 35.562 32.500 -0.113 0.000 1.039 147 K HN 0.152 8.402 8.250 -0.000 0.000 0.455 148 G N 1.606 109.922 108.800 -0.807 0.000 2.546 148 G HA2 -0.000 nan 3.960 nan 0.000 0.239 148 G HA3 -0.000 nan 3.960 nan 0.000 0.239 148 G C -1.258 173.014 174.900 -1.047 0.000 1.476 148 G CA -1.322 42.742 45.100 -1.727 0.000 1.064 148 G HN 0.089 8.306 8.290 -0.675 -0.332 0.561 149 E N -0.336 119.256 120.200 -1.013 0.000 2.417 149 E HA 0.016 nan 4.350 nan 0.000 0.261 149 E C -1.807 174.738 176.600 -0.093 0.000 1.000 149 E CA -1.028 55.220 56.400 -0.254 0.000 0.919 149 E CB -0.036 29.740 29.700 0.126 0.000 0.955 149 E HN 0.144 7.443 8.360 -1.768 0.000 0.455 150 P HA -0.262 nan 4.420 nan 0.000 0.271 150 P C -0.580 176.741 177.300 0.035 0.000 1.226 150 P CA 0.606 63.694 63.100 -0.019 0.000 0.765 150 P CB -0.231 31.452 31.700 -0.028 0.000 0.835 151 G N 5.332 114.164 108.800 0.052 0.000 2.284 151 G HA2 -0.386 nan 3.960 nan 0.000 0.216 151 G HA3 -0.386 nan 3.960 nan 0.000 0.216 151 G C -0.420 174.537 174.900 0.094 0.000 1.009 151 G CA -0.230 44.902 45.100 0.053 0.000 0.625 151 G HN 0.486 9.089 8.290 0.048 -0.284 0.501 152 H N 5.879 124.986 119.070 0.062 0.000 3.004 152 H HA 0.166 nan 4.556 nan 0.000 0.316 152 H C -1.022 174.379 175.328 0.122 0.000 1.014 152 H CA -1.008 55.112 56.048 0.120 0.000 1.454 152 H CB 0.825 30.752 29.762 0.276 0.000 1.472 152 H HN -0.599 7.732 8.280 0.236 0.090 0.571 153 P HA -0.364 nan 4.420 nan 0.000 0.217 153 P C 1.294 178.765 177.300 0.285 0.000 1.158 153 P CA 3.017 66.213 63.100 0.159 0.000 0.887 153 P CB 0.211 31.932 31.700 0.034 0.000 0.792 154 D N -2.914 117.783 120.400 0.495 0.000 2.117 154 D HA -0.235 nan 4.640 nan 0.000 0.198 154 D C 1.728 178.234 176.300 0.344 0.000 0.982 154 D CA 3.272 57.485 54.000 0.356 0.000 0.828 154 D CB -0.398 40.574 40.800 0.286 0.000 0.967 154 D HN -0.484 8.369 8.370 0.806 0.000 0.464 155 A N -0.359 122.711 122.820 0.416 0.000 1.933 155 A HA -0.283 nan 4.320 nan 0.000 0.218 155 A C 1.981 179.620 177.584 0.092 0.000 1.175 155 A CA 3.193 55.324 52.037 0.156 0.000 0.628 155 A CB -0.630 18.323 19.000 -0.079 0.000 0.814 155 A HN -0.514 7.974 8.150 0.563 0.000 0.444 156 E N -2.559 117.720 120.200 0.131 0.000 2.112 156 E HA -0.230 nan 4.350 nan 0.000 0.190 156 E C 2.525 179.196 176.600 0.119 0.000 0.979 156 E CA 2.538 58.993 56.400 0.091 0.000 0.814 156 E CB -0.178 29.575 29.700 0.089 0.000 0.762 156 E HN -0.247 8.228 8.360 0.193 0.000 0.460 157 A N -0.255 122.669 122.820 0.175 0.000 1.929 157 A HA -0.207 nan 4.320 nan 0.000 0.216 157 A C 2.259 179.995 177.584 0.253 0.000 1.176 157 A CA 3.048 55.247 52.037 0.271 0.000 0.628 157 A CB -0.542 18.565 19.000 0.178 0.000 0.816 157 A HN -0.017 8.238 8.150 0.175 0.000 0.444 158 R N -2.880 117.697 120.500 0.129 0.000 2.115 158 R HA -0.291 nan 4.340 nan 0.000 0.230 158 R C 2.656 178.977 176.300 0.036 0.000 1.111 158 R CA 3.801 59.939 56.100 0.063 0.000 0.976 158 R CB -0.095 30.231 30.300 0.043 0.000 0.870 158 R HN 0.013 8.362 8.270 0.131 0.000 0.445 159 T N 2.179 116.750 114.554 0.028 0.000 2.812 159 T HA -0.119 nan 4.350 nan 0.000 0.264 159 T C 1.959 176.626 174.700 -0.054 0.000 1.042 159 T CA 4.598 66.690 62.100 -0.013 0.000 1.140 159 T CB -0.402 68.461 68.868 -0.009 0.000 0.870 159 T HN -0.500 7.771 8.240 0.050 0.000 0.445 160 T N 4.881 119.393 114.554 -0.071 0.000 2.701 160 T HA -0.179 nan 4.350 nan 0.000 0.263 160 T C 1.897 176.388 174.700 -0.349 0.000 1.040 160 T CA 4.973 66.929 62.100 -0.240 0.000 1.147 160 T CB -0.244 68.406 68.868 -0.363 0.000 0.865 160 T HN -0.341 7.895 8.240 -0.007 0.000 0.426 161 Y N -0.880 119.385 120.300 -0.058 0.000 2.516 161 Y HA -0.115 nan 4.550 nan 0.000 0.291 161 Y C 1.895 177.735 175.900 -0.101 0.000 1.131 161 Y CA 3.498 61.556 58.100 -0.069 0.000 1.281 161 Y CB -0.445 37.981 38.460 -0.058 0.000 1.013 161 Y HN -0.046 8.297 8.280 0.104 0.000 0.554 162 V N 0.558 120.454 119.914 -0.030 0.000 2.358 162 V HA -0.377 nan 4.120 nan 0.000 0.246 162 V C 1.099 177.079 176.094 -0.191 0.000 1.047 162 V CA 3.778 66.008 62.300 -0.117 0.000 1.035 162 V CB -0.618 31.112 31.823 -0.154 0.000 0.658 162 V HN -0.472 7.704 8.190 -0.024 0.000 0.452 163 V N 0.180 119.961 119.914 -0.222 0.000 2.358 163 V HA -0.429 nan 4.120 nan 0.000 0.246 163 V C 1.775 177.763 176.094 -0.176 0.000 1.047 163 V CA 4.348 66.499 62.300 -0.248 0.000 1.035 163 V CB -1.172 30.526 31.823 -0.209 0.000 0.658 163 V HN -0.502 7.571 8.190 -0.195 0.000 0.452 164 K N -0.807 119.497 120.400 -0.160 0.000 2.032 164 K HA -0.378 nan 4.320 nan 0.000 0.209 164 K C 2.155 178.712 176.600 -0.071 0.000 1.048 164 K CA 3.285 59.494 56.287 -0.129 0.000 0.927 164 K CB -0.567 31.818 32.500 -0.191 0.000 0.712 164 K HN -0.335 7.804 8.250 -0.185 0.000 0.441 165 E N -0.490 119.681 120.200 -0.048 0.000 2.077 165 E HA -0.231 nan 4.350 nan 0.000 0.193 165 E C 2.610 179.169 176.600 -0.069 0.000 0.989 165 E CA 2.496 58.876 56.400 -0.033 0.000 0.800 165 E CB -0.523 29.164 29.700 -0.022 0.000 0.746 165 E HN -0.490 7.841 8.360 -0.047 0.000 0.452 166 L N -1.496 119.656 121.223 -0.119 0.000 2.017 166 L HA -0.462 nan 4.340 nan 0.000 0.208 166 L C 2.082 178.885 176.870 -0.112 0.000 1.073 166 L CA 3.351 58.103 54.840 -0.146 0.000 0.745 166 L CB -0.391 41.528 42.059 -0.234 0.000 0.894 166 L HN -0.382 7.763 8.230 -0.141 0.000 0.432 167 N N -0.434 118.204 118.700 -0.103 0.000 2.188 167 N HA -0.307 nan 4.740 nan 0.000 0.184 167 N C 2.762 178.244 175.510 -0.048 0.000 1.018 167 N CA 2.929 55.934 53.050 -0.074 0.000 0.858 167 N CB -0.143 38.301 38.487 -0.072 0.000 0.989 167 N HN -0.176 8.134 8.380 -0.116 0.000 0.426 168 D N 0.936 121.311 120.400 -0.041 0.000 2.219 168 D HA -0.113 nan 4.640 nan 0.000 0.205 168 D C 1.181 177.471 176.300 -0.017 0.000 0.970 168 D CA 2.481 56.468 54.000 -0.022 0.000 0.851 168 D CB -0.478 40.316 40.800 -0.011 0.000 0.943 168 D HN -0.044 8.296 8.370 -0.050 0.000 0.488 169 K N -3.198 117.187 120.400 -0.025 0.000 2.525 169 K HA 0.029 nan 4.320 nan 0.000 0.192 169 K C 0.587 177.183 176.600 -0.006 0.000 1.029 169 K CA -0.805 55.474 56.287 -0.014 0.000 1.029 169 K CB -0.504 31.985 32.500 -0.018 0.000 0.814 169 K HN -0.502 7.601 8.250 -0.039 0.124 0.503 170 G N -1.381 107.411 108.800 -0.013 0.000 2.141 170 G HA2 -0.403 nan 3.960 nan 0.000 0.242 170 G HA3 -0.403 nan 3.960 nan 0.000 0.242 170 G C -0.638 174.261 174.900 -0.002 0.000 0.982 170 G CA 0.226 45.324 45.100 -0.002 0.000 0.662 170 G HN -0.324 7.744 8.290 -0.023 0.207 0.527 171 I N 0.971 121.521 120.570 -0.033 0.000 2.330 171 I HA -0.014 nan 4.170 nan 0.000 0.289 171 I C -1.018 175.039 176.117 -0.099 0.000 1.001 171 I CA -0.735 60.525 61.300 -0.066 0.000 1.193 171 I CB 0.518 38.431 38.000 -0.145 0.000 1.345 171 I HN -0.275 7.865 8.210 -0.047 0.042 0.461 172 Q N 7.318 127.079 119.800 -0.065 0.000 2.299 172 Q HA 0.089 nan 4.340 nan 0.000 0.246 172 Q C -0.805 175.142 176.000 -0.089 0.000 0.935 172 Q CA 0.069 55.837 55.803 -0.058 0.000 0.887 172 Q CB 1.505 30.231 28.738 -0.020 0.000 1.223 172 Q HN 0.286 8.538 8.270 -0.030 0.000 0.439 173 T N -2.838 111.682 114.554 -0.056 0.000 2.893 173 T HA 0.651 nan 4.350 nan 0.000 0.291 173 T C -1.606 173.127 174.700 0.056 0.000 1.028 173 T CA -2.545 59.555 62.100 -0.000 0.000 0.995 173 T CB 2.425 71.294 68.868 0.002 0.000 1.051 173 T HN 0.104 8.319 8.240 -0.041 0.000 0.470 174 E N 2.523 122.762 120.200 0.065 0.000 2.265 174 E HA 0.288 nan 4.350 nan 0.000 0.262 174 E C -2.074 174.344 176.600 -0.302 0.000 0.889 174 E CA -1.192 55.169 56.400 -0.065 0.000 0.789 174 E CB 3.330 32.985 29.700 -0.075 0.000 1.221 174 E HN 0.537 8.969 8.360 0.120 0.000 0.414 175 Q N 7.196 126.739 119.800 -0.429 0.000 2.323 175 Q HA 0.030 nan 4.340 nan 0.000 0.257 175 Q C -0.426 175.246 176.000 -0.546 0.000 1.022 175 Q CA 0.484 55.781 55.803 -0.842 0.000 0.919 175 Q CB 0.016 28.446 28.738 -0.513 0.000 1.220 175 Q HN 0.633 8.768 8.270 -0.224 0.000 0.427 176 L N 6.748 127.606 121.223 -0.607 0.000 2.162 176 L HA 0.096 nan 4.340 nan 0.000 0.205 176 L C -0.346 176.231 176.870 -0.490 0.000 1.086 176 L CA 0.948 55.522 54.840 -0.443 0.000 0.778 176 L CB 0.869 42.687 42.059 -0.401 0.000 0.928 176 L HN 0.874 8.631 8.230 -0.788 0.000 0.446 177 A N -4.464 117.965 122.820 -0.652 0.000 2.608 177 A HA 0.280 nan 4.320 nan 0.000 0.292 177 A C -2.725 174.525 177.584 -0.558 0.000 1.066 177 A CA -0.299 51.341 52.037 -0.662 0.000 0.676 177 A CB 3.231 21.505 19.000 -1.210 0.000 1.277 177 A HN -0.704 7.007 8.150 -0.730 0.000 0.413 178 L N -1.073 120.026 121.223 -0.206 0.000 2.565 178 L HA 0.656 nan 4.340 nan 0.000 0.261 178 L C -1.853 175.139 176.870 0.203 0.000 0.932 178 L CA 0.418 55.273 54.840 0.025 0.000 0.878 178 L CB 2.890 44.943 42.059 -0.010 0.000 1.333 178 L HN 0.108 8.271 8.230 -0.112 0.000 0.409 179 D N 3.919 124.499 120.400 0.300 0.000 2.623 179 D HA 0.200 nan 4.640 nan 0.000 0.241 179 D C -2.187 174.145 176.300 0.053 0.000 1.241 179 D CA -0.533 53.565 54.000 0.164 0.000 0.788 179 D CB 4.245 45.154 40.800 0.181 0.000 1.413 179 D HN 0.190 8.786 8.370 0.376 0.000 0.429 180 T N 0.650 115.186 114.554 -0.031 0.000 2.869 180 T HA 0.338 nan 4.350 nan 0.000 0.295 180 T C -0.923 173.704 174.700 -0.121 0.000 0.987 180 T CA -0.533 61.503 62.100 -0.107 0.000 1.109 180 T CB 0.545 69.338 68.868 -0.126 0.000 0.932 180 T HN 0.099 8.326 8.240 -0.021 0.000 0.518 181 A N 6.312 129.041 122.820 -0.152 0.000 2.589 181 A HA 0.497 nan 4.320 nan 0.000 0.283 181 A C -0.146 177.368 177.584 -0.116 0.000 1.187 181 A CA -0.837 51.124 52.037 -0.126 0.000 0.957 181 A CB 1.477 20.410 19.000 -0.111 0.000 1.175 181 A HN 0.707 8.744 8.150 -0.188 0.000 0.532 182 M N -2.566 116.913 119.600 -0.201 0.000 2.302 182 M HA -0.497 nan 4.480 nan 0.000 0.200 182 M C -0.986 175.282 176.300 -0.053 0.000 0.366 182 M CA 0.536 55.718 55.300 -0.197 0.000 0.440 182 M CB -3.117 29.465 32.600 -0.030 0.000 1.475 182 M HN -0.189 7.886 8.290 -0.248 0.066 0.905 183 W N -8.749 112.560 121.300 0.014 0.000 3.207 183 W HA -0.448 nan 4.660 nan 0.000 0.291 183 W C -1.406 175.133 176.519 0.033 0.000 1.105 183 W CA 0.077 57.435 57.345 0.022 0.000 0.612 183 W CB -2.224 27.261 29.460 0.043 0.000 2.140 183 W HN -0.355 7.582 8.180 -0.405 0.000 1.420 184 D N -1.718 118.782 120.400 0.165 0.000 2.192 184 D HA 0.267 nan 4.640 nan 0.000 0.246 184 D C 0.719 177.058 176.300 0.064 0.000 1.042 184 D CA -1.236 52.832 54.000 0.113 0.000 0.847 184 D CB 2.643 43.491 40.800 0.080 0.000 1.186 184 D HN -0.543 7.719 8.370 0.087 0.160 0.461 185 T N 6.888 121.479 114.554 0.061 0.000 2.708 185 T HA -0.258 nan 4.350 nan 0.000 0.266 185 T C 1.379 176.086 174.700 0.011 0.000 1.037 185 T CA 4.944 67.066 62.100 0.037 0.000 1.146 185 T CB -0.123 68.768 68.868 0.038 0.000 0.865 185 T HN 0.595 8.880 8.240 0.074 0.000 0.435 186 A N 0.405 123.230 122.820 0.010 0.000 1.902 186 A HA -0.220 nan 4.320 nan 0.000 0.217 186 A C 2.161 179.728 177.584 -0.028 0.000 1.181 186 A CA 2.835 54.868 52.037 -0.006 0.000 0.623 186 A CB -0.793 18.207 19.000 -0.000 0.000 0.818 186 A HN -0.029 8.200 8.150 0.022 -0.066 0.443 187 Q N -1.558 118.225 119.800 -0.029 0.000 2.167 187 Q HA -0.335 nan 4.340 nan 0.000 0.202 187 Q C 2.398 178.338 176.000 -0.100 0.000 0.970 187 Q CA 2.833 58.600 55.803 -0.060 0.000 0.855 187 Q CB 0.016 28.725 28.738 -0.049 0.000 0.911 187 Q HN -0.361 8.174 8.270 -0.009 -0.270 0.438 188 A N -0.034 122.740 122.820 -0.077 0.000 1.929 188 A HA -0.238 nan 4.320 nan 0.000 0.216 188 A C 1.773 179.284 177.584 -0.122 0.000 1.176 188 A CA 3.044 55.019 52.037 -0.104 0.000 0.628 188 A CB -0.853 18.121 19.000 -0.042 0.000 0.816 188 A HN -0.222 7.804 8.150 -0.041 0.100 0.444 189 K N -1.057 119.297 120.400 -0.077 0.000 2.063 189 K HA -0.314 nan 4.320 nan 0.000 0.208 189 K C 2.273 178.811 176.600 -0.102 0.000 1.048 189 K CA 2.823 59.071 56.287 -0.065 0.000 0.928 189 K CB -0.484 31.998 32.500 -0.031 0.000 0.713 189 K HN -0.370 7.848 8.250 -0.053 0.000 0.442 190 D N -1.208 119.122 120.400 -0.117 0.000 2.144 190 D HA -0.190 nan 4.640 nan 0.000 0.200 190 D C 2.595 178.748 176.300 -0.245 0.000 0.978 190 D CA 3.234 57.151 54.000 -0.138 0.000 0.833 190 D CB -0.377 40.356 40.800 -0.112 0.000 0.961 190 D HN -0.499 7.810 8.370 -0.101 0.000 0.470 191 K N -0.662 119.521 120.400 -0.360 0.000 2.062 191 K HA -0.187 nan 4.320 nan 0.000 0.205 191 K C 2.344 178.395 176.600 -0.914 0.000 1.051 191 K CA 2.468 58.342 56.287 -0.689 0.000 0.941 191 K CB -0.110 31.931 32.500 -0.766 0.000 0.719 191 K HN -0.594 7.480 8.250 -0.293 0.000 0.440 192 M N 0.047 119.334 119.600 -0.522 0.000 2.175 192 M HA -0.299 nan 4.480 nan 0.000 0.264 192 M C 1.510 177.710 176.300 -0.167 0.000 1.063 192 M CA 2.422 57.589 55.300 -0.222 0.000 1.119 192 M CB -0.359 32.195 32.600 -0.077 0.000 1.377 192 M HN 0.072 8.131 8.290 -0.384 0.000 0.415 193 D N -0.389 119.901 120.400 -0.184 0.000 2.117 193 D HA -0.293 nan 4.640 nan 0.000 0.197 193 D C 1.932 178.168 176.300 -0.107 0.000 0.987 193 D CA 3.510 57.433 54.000 -0.128 0.000 0.829 193 D CB 0.039 40.819 40.800 -0.033 0.000 0.961 193 D HN -0.178 8.064 8.370 -0.192 0.013 0.460 194 A N -0.682 122.042 122.820 -0.160 0.000 1.877 194 A HA -0.182 nan 4.320 nan 0.000 0.216 194 A C 2.863 180.466 177.584 0.032 0.000 1.186 194 A CA 2.741 54.716 52.037 -0.104 0.000 0.620 194 A CB -0.756 18.118 19.000 -0.210 0.000 0.822 194 A HN -0.332 7.587 8.150 -0.250 0.082 0.443 195 W N -2.254 118.999 121.300 -0.078 0.000 2.363 195 W HA -0.192 nan 4.660 nan 0.000 0.296 195 W C 2.614 179.069 176.519 -0.107 0.000 1.212 195 W CA 1.812 59.106 57.345 -0.084 0.000 1.260 195 W CB -0.752 28.656 29.460 -0.086 0.000 1.131 195 W HN -0.355 7.728 8.180 -0.162 0.000 0.530 196 L N -3.895 117.344 121.223 0.028 0.000 2.551 196 L HA -0.254 nan 4.340 nan 0.000 0.228 196 L C 0.902 177.753 176.870 -0.030 0.000 1.153 196 L CA 1.751 56.506 54.840 -0.143 0.000 0.851 196 L CB -0.644 41.036 42.059 -0.632 0.000 0.959 196 L HN -0.165 8.055 8.230 -0.016 0.000 0.451 197 S N -2.617 113.109 115.700 0.043 0.000 2.539 197 S HA -0.013 nan 4.470 nan 0.000 0.221 197 S C -0.153 174.493 174.600 0.076 0.000 0.987 197 S CA -0.477 57.783 58.200 0.101 0.000 0.929 197 S CB 0.648 63.912 63.200 0.107 0.000 0.832 197 S HN -0.630 7.512 8.310 0.033 0.187 0.492 198 G N 1.382 110.228 108.800 0.078 0.000 2.613 198 G HA2 0.432 nan 3.960 nan 0.000 0.303 198 G HA3 0.432 nan 3.960 nan 0.000 0.303 198 G C -2.061 172.864 174.900 0.042 0.000 1.312 198 G CA -1.972 43.169 45.100 0.068 0.000 1.036 198 G HN -0.712 7.444 8.290 0.086 0.185 0.513 199 P HA -0.034 nan 4.420 nan 0.000 0.223 199 P C 0.428 177.722 177.300 -0.010 0.000 1.151 199 P CA 1.523 64.627 63.100 0.007 0.000 0.787 199 P CB 0.385 32.086 31.700 0.001 0.000 0.788 200 N N -3.422 115.262 118.700 -0.028 0.000 2.467 200 N HA -0.041 nan 4.740 nan 0.000 0.184 200 N C 1.105 176.586 175.510 -0.048 0.000 1.106 200 N CA 0.944 53.957 53.050 -0.063 0.000 0.892 200 N CB -0.739 37.666 38.487 -0.135 0.000 0.969 200 N HN 0.171 8.506 8.380 -0.018 0.034 0.454 201 A N 0.627 123.440 122.820 -0.012 0.000 1.948 201 A HA -0.288 nan 4.320 nan 0.000 0.220 201 A C 1.282 178.867 177.584 0.002 0.000 1.177 201 A CA 3.133 55.170 52.037 0.001 0.000 0.636 201 A CB -0.581 18.434 19.000 0.025 0.000 0.815 201 A HN -0.392 7.695 8.150 0.003 0.065 0.449 202 N N -4.652 114.052 118.700 0.007 0.000 2.457 202 N HA -0.168 nan 4.740 nan 0.000 0.180 202 N C 1.057 176.573 175.510 0.009 0.000 1.050 202 N CA 1.845 54.903 53.050 0.014 0.000 0.906 202 N CB -0.424 38.074 38.487 0.018 0.000 0.968 202 N HN 0.386 8.770 8.380 0.006 0.000 0.445 203 K N -1.705 118.690 120.400 -0.009 0.000 2.361 203 K HA 0.009 nan 4.320 nan 0.000 0.196 203 K C -0.125 176.466 176.600 -0.016 0.000 1.039 203 K CA -0.161 56.119 56.287 -0.012 0.000 1.001 203 K CB 0.571 33.049 32.500 -0.038 0.000 0.795 203 K HN -0.477 7.598 8.250 -0.020 0.163 0.495 204 I N 0.563 121.115 120.570 -0.031 0.000 2.587 204 I HA -0.363 nan 4.170 nan 0.000 0.284 204 I C -0.334 175.789 176.117 0.011 0.000 1.134 204 I CA 1.280 62.557 61.300 -0.037 0.000 1.410 204 I CB -0.293 37.678 38.000 -0.049 0.000 1.392 204 I HN -0.902 7.290 8.210 -0.031 0.000 0.545 205 E N 7.173 127.400 120.200 0.044 0.000 2.290 205 E HA 0.095 nan 4.350 nan 0.000 0.199 205 E C -0.378 176.257 176.600 0.059 0.000 0.912 205 E CA 0.848 57.313 56.400 0.110 0.000 0.924 205 E CB 1.680 31.538 29.700 0.264 0.000 0.901 205 E HN 0.061 8.438 8.360 0.029 0.000 0.487 206 V N -0.389 119.563 119.914 0.063 0.000 2.760 206 V HA 0.245 nan 4.120 nan 0.000 0.309 206 V C -1.969 174.175 176.094 0.084 0.000 1.077 206 V CA -0.814 61.520 62.300 0.057 0.000 0.910 206 V CB 3.531 35.413 31.823 0.099 0.000 1.008 206 V HN -0.646 7.586 8.190 0.070 0.000 0.424 207 V N 5.863 125.828 119.914 0.085 0.000 2.370 207 V HA 0.711 nan 4.120 nan 0.000 0.283 207 V C -1.187 175.005 176.094 0.163 0.000 1.023 207 V CA -1.295 61.073 62.300 0.113 0.000 0.857 207 V CB 0.917 32.789 31.823 0.082 0.000 0.985 207 V HN 0.377 8.599 8.190 0.054 0.000 0.443 208 I N 7.156 127.818 120.570 0.153 0.000 2.378 208 I HA 0.724 nan 4.170 nan 0.000 0.291 208 I C -2.208 173.978 176.117 0.115 0.000 0.992 208 I CA -1.174 60.196 61.300 0.117 0.000 1.154 208 I CB 2.381 40.382 38.000 0.000 0.000 1.315 208 I HN 0.655 8.967 8.210 0.169 0.000 0.448 209 A N 6.417 129.302 122.820 0.107 0.000 2.386 209 A HA 0.514 nan 4.320 nan 0.000 0.311 209 A C -1.166 176.467 177.584 0.083 0.000 1.068 209 A CA -1.769 50.323 52.037 0.091 0.000 0.743 209 A CB 1.889 20.946 19.000 0.094 0.000 1.258 209 A HN 0.394 8.619 8.150 0.125 0.000 0.429 210 N N 0.625 119.371 118.700 0.075 0.000 2.381 210 N HA -0.317 nan 4.740 nan 0.000 0.182 210 N C -1.211 174.446 175.510 0.245 0.000 1.025 210 N CA 2.389 55.514 53.050 0.127 0.000 0.888 210 N CB 0.519 39.035 38.487 0.049 0.000 0.965 210 N HN 0.494 8.900 8.380 0.043 0.000 0.438 211 N N -4.127 114.713 118.700 0.234 0.000 2.853 211 N HA 0.213 nan 4.740 nan 0.000 0.258 211 N C -0.843 174.745 175.510 0.131 0.000 1.444 211 N CA -0.757 52.410 53.050 0.194 0.000 0.837 211 N CB 2.190 40.852 38.487 0.291 0.000 1.489 211 N HN -0.826 7.647 8.380 0.188 0.019 0.529 212 D N 0.333 120.788 120.400 0.092 0.000 2.183 212 D HA -0.169 nan 4.640 nan 0.000 0.203 212 D C 1.176 177.525 176.300 0.082 0.000 0.969 212 D CA 3.710 57.754 54.000 0.073 0.000 0.842 212 D CB -0.162 40.673 40.800 0.058 0.000 0.957 212 D HN 0.258 8.671 8.370 0.072 0.000 0.484 213 A N -0.414 122.471 122.820 0.109 0.000 1.883 213 A HA -0.251 nan 4.320 nan 0.000 0.217 213 A C 2.094 179.732 177.584 0.090 0.000 1.186 213 A CA 3.003 55.103 52.037 0.104 0.000 0.624 213 A CB -0.676 18.407 19.000 0.138 0.000 0.822 213 A HN 0.071 8.298 8.150 0.128 0.000 0.444 214 M N -2.395 117.269 119.600 0.108 0.000 2.175 214 M HA -0.409 nan 4.480 nan 0.000 0.264 214 M C 2.179 178.510 176.300 0.053 0.000 1.063 214 M CA 3.567 58.909 55.300 0.069 0.000 1.119 214 M CB 0.033 32.673 32.600 0.066 0.000 1.377 214 M HN -0.165 8.561 8.290 0.150 -0.346 0.415 215 A N -0.154 122.703 122.820 0.062 0.000 1.940 215 A HA -0.348 nan 4.320 nan 0.000 0.219 215 A C 2.041 179.640 177.584 0.025 0.000 1.176 215 A CA 3.101 55.165 52.037 0.044 0.000 0.631 215 A CB -0.962 18.063 19.000 0.041 0.000 0.814 215 A HN -0.332 7.800 8.150 0.079 0.066 0.446 216 M N -2.887 116.731 119.600 0.029 0.000 2.229 216 M HA -0.381 nan 4.480 nan 0.000 0.264 216 M C 2.564 178.874 176.300 0.016 0.000 1.063 216 M CA 3.696 59.009 55.300 0.021 0.000 1.114 216 M CB -0.103 32.514 32.600 0.029 0.000 1.387 216 M HN 0.136 8.350 8.290 0.042 0.101 0.420 217 G N -2.129 106.681 108.800 0.017 0.000 2.403 217 G HA2 -0.247 nan 3.960 nan 0.000 0.216 217 G HA3 -0.247 nan 3.960 nan 0.000 0.216 217 G C 0.289 175.187 174.900 -0.004 0.000 1.154 217 G CA 1.489 46.592 45.100 0.004 0.000 0.784 217 G HN -0.442 7.749 8.290 0.025 0.114 0.538 218 A N 1.649 124.471 122.820 0.004 0.000 1.898 218 A HA -0.121 nan 4.320 nan 0.000 0.216 218 A C 2.017 179.604 177.584 0.006 0.000 1.181 218 A CA 2.967 55.010 52.037 0.009 0.000 0.620 218 A CB -0.685 18.337 19.000 0.036 0.000 0.819 218 A HN -0.355 7.718 8.150 0.013 0.085 0.442 219 V N -1.220 118.695 119.914 0.002 0.000 2.407 219 V HA -0.523 nan 4.120 nan 0.000 0.248 219 V C 2.377 178.475 176.094 0.008 0.000 1.055 219 V CA 4.551 66.849 62.300 -0.004 0.000 1.049 219 V CB -0.973 30.843 31.823 -0.011 0.000 0.662 219 V HN 0.122 8.314 8.190 0.004 0.000 0.455 220 E N -1.077 119.130 120.200 0.011 0.000 2.072 220 E HA -0.375 nan 4.350 nan 0.000 0.191 220 E C 2.130 178.752 176.600 0.037 0.000 0.985 220 E CA 3.136 59.547 56.400 0.020 0.000 0.801 220 E CB -0.291 29.418 29.700 0.015 0.000 0.750 220 E HN -0.564 7.791 8.360 0.008 0.010 0.452 221 A N -0.187 122.653 122.820 0.032 0.000 1.902 221 A HA -0.203 nan 4.320 nan 0.000 0.217 221 A C 2.204 179.843 177.584 0.093 0.000 1.181 221 A CA 3.024 55.096 52.037 0.059 0.000 0.623 221 A CB -0.614 18.378 19.000 -0.013 0.000 0.818 221 A HN -0.467 7.691 8.150 0.013 0.000 0.443 222 L N -2.718 118.530 121.223 0.041 0.000 2.141 222 L HA -0.470 nan 4.340 nan 0.000 0.209 222 L C 2.056 178.970 176.870 0.074 0.000 1.094 222 L CA 2.852 57.719 54.840 0.045 0.000 0.763 222 L CB -0.530 41.536 42.059 0.011 0.000 0.908 222 L HN 0.052 8.295 8.230 0.021 0.000 0.437 223 K N -0.687 119.747 120.400 0.057 0.000 2.057 223 K HA -0.339 nan 4.320 nan 0.000 0.207 223 K C 2.818 179.451 176.600 0.056 0.000 1.049 223 K CA 3.450 59.764 56.287 0.045 0.000 0.931 223 K CB -0.226 32.291 32.500 0.029 0.000 0.714 223 K HN -0.327 7.845 8.250 0.046 0.106 0.440 224 A N -1.468 121.401 122.820 0.082 0.000 1.969 224 A HA -0.143 nan 4.320 nan 0.000 0.218 224 A C 1.359 178.941 177.584 -0.002 0.000 1.169 224 A CA 2.543 54.611 52.037 0.051 0.000 0.635 224 A CB -0.520 18.529 19.000 0.081 0.000 0.810 224 A HN -0.321 7.888 8.150 0.099 0.000 0.445 225 H N -3.710 115.364 119.070 0.007 0.000 2.526 225 H HA 0.082 nan 4.556 nan 0.000 0.274 225 H C -0.933 174.401 175.328 0.010 0.000 0.999 225 H CA -0.182 55.872 56.048 0.010 0.000 1.157 225 H CB 0.189 29.961 29.762 0.016 0.000 1.407 225 H HN -0.508 7.839 8.280 0.297 0.111 0.568 226 N N -2.605 116.145 118.700 0.084 0.000 2.721 226 N HA -0.397 nan 4.740 nan 0.000 0.249 226 N C -0.225 175.320 175.510 0.058 0.000 1.072 226 N CA 1.834 54.915 53.050 0.052 0.000 0.710 226 N CB -1.131 37.373 38.487 0.029 0.000 0.993 226 N HN -0.391 7.832 8.380 0.073 0.201 0.547 227 K N -2.648 117.795 120.400 0.071 0.000 2.593 227 K HA 0.231 nan 4.320 nan 0.000 0.208 227 K C 0.656 177.268 176.600 0.021 0.000 1.051 227 K CA -1.359 54.957 56.287 0.049 0.000 1.111 227 K CB 0.169 32.704 32.500 0.058 0.000 0.849 227 K HN 0.214 8.486 8.250 0.092 0.033 0.479 228 S N -1.597 114.114 115.700 0.019 0.000 2.537 228 S HA -0.213 nan 4.470 nan 0.000 0.240 228 S C 0.418 175.009 174.600 -0.015 0.000 0.981 228 S CA 1.973 60.173 58.200 0.001 0.000 0.948 228 S CB -0.372 62.832 63.200 0.008 0.000 0.759 228 S HN -0.072 8.178 8.310 0.028 0.076 0.531 229 S N -0.697 114.999 115.700 -0.007 0.000 2.562 229 S HA 0.018 nan 4.470 nan 0.000 0.221 229 S C 0.381 174.932 174.600 -0.082 0.000 0.975 229 S CA 0.471 58.665 58.200 -0.010 0.000 0.918 229 S CB 0.505 63.721 63.200 0.028 0.000 0.772 229 S HN -0.445 7.811 8.310 0.005 0.058 0.531 230 I N 4.274 124.784 120.570 -0.099 0.000 2.517 230 I HA 0.085 nan 4.170 nan 0.000 0.285 230 I C -1.409 174.553 176.117 -0.257 0.000 1.106 230 I CA -3.014 58.185 61.300 -0.168 0.000 1.402 230 I CB -0.810 37.139 38.000 -0.086 0.000 1.399 230 I HN -0.685 7.437 8.210 -0.058 0.053 0.535 231 P HA 0.090 nan 4.420 nan 0.000 0.271 231 P C -1.932 175.154 177.300 -0.356 0.000 1.216 231 P CA -0.487 62.278 63.100 -0.557 0.000 0.771 231 P CB 0.538 31.585 31.700 -1.089 0.000 0.864 232 V N 1.466 121.153 119.914 -0.379 0.000 2.495 232 V HA 0.740 nan 4.120 nan 0.000 0.298 232 V C -0.903 174.976 176.094 -0.359 0.000 1.031 232 V CA -0.887 61.288 62.300 -0.208 0.000 0.871 232 V CB 2.111 33.864 31.823 -0.117 0.000 0.988 232 V HN 0.136 8.067 8.190 -0.431 0.000 0.432 233 F N 5.091 125.015 119.950 -0.044 0.000 2.495 233 F HA 0.725 nan 4.527 nan 0.000 0.327 233 F C -1.032 174.760 175.800 -0.013 0.000 1.103 233 F CA -1.735 56.248 58.000 -0.028 0.000 0.949 233 F CB 3.857 42.843 39.000 -0.022 0.000 1.142 233 F HN 0.493 8.939 8.300 0.242 0.000 0.457 234 G N 0.815 109.705 108.800 0.149 0.000 3.176 234 G HA2 0.261 nan 3.960 nan 0.000 0.272 234 G HA3 0.261 nan 3.960 nan 0.000 0.272 234 G C -2.055 172.887 174.900 0.071 0.000 1.349 234 G CA -1.630 43.527 45.100 0.094 0.000 0.953 234 G HN -0.124 8.249 8.290 0.139 0.000 0.559 235 V N -1.705 118.235 119.914 0.042 0.000 2.777 235 V HA 0.421 nan 4.120 nan 0.000 0.306 235 V C -1.883 174.197 176.094 -0.023 0.000 1.112 235 V CA -0.500 61.799 62.300 -0.002 0.000 0.917 235 V CB 2.873 34.676 31.823 -0.033 0.000 1.018 235 V HN 0.025 8.234 8.190 0.056 0.015 0.426 236 D N 3.621 124.000 120.400 -0.036 0.000 4.339 236 D HA -0.143 nan 4.640 nan 0.000 0.115 236 D C -0.513 175.796 176.300 0.015 0.000 0.409 236 D CA 1.426 55.382 54.000 -0.074 0.000 0.597 236 D CB 0.780 41.521 40.800 -0.098 0.000 1.630 236 D HN 1.008 9.268 8.370 -0.014 0.102 0.168 237 A N -0.535 122.290 122.820 0.008 0.000 2.610 237 A HA -0.394 nan 4.320 nan 0.000 0.299 237 A C -0.280 177.339 177.584 0.058 0.000 1.487 237 A CA 1.080 53.117 52.037 -0.000 0.000 0.743 237 A CB -1.581 17.372 19.000 -0.077 0.000 1.070 237 A HN -0.556 7.691 8.150 -0.001 -0.098 0.439 238 L N -2.520 118.750 121.223 0.078 0.000 2.485 238 L HA 0.020 nan 4.340 nan 0.000 0.275 238 L C -0.420 176.489 176.870 0.065 0.000 1.207 238 L CA -1.910 52.986 54.840 0.095 0.000 0.855 238 L CB -0.064 42.051 42.059 0.094 0.000 1.114 238 L HN -0.535 8.012 8.230 0.066 -0.277 0.485 239 P HA -0.298 nan 4.420 nan 0.000 0.217 239 P C 1.196 178.522 177.300 0.042 0.000 1.151 239 P CA 2.792 65.923 63.100 0.052 0.000 0.849 239 P CB 0.057 31.783 31.700 0.044 0.000 0.787 240 E N -3.296 116.927 120.200 0.039 0.000 2.152 240 E HA -0.205 nan 4.350 nan 0.000 0.192 240 E C 1.443 178.059 176.600 0.027 0.000 0.983 240 E CA 2.985 59.404 56.400 0.031 0.000 0.818 240 E CB -1.341 28.378 29.700 0.032 0.000 0.758 240 E HN 0.399 8.755 8.360 0.044 0.030 0.467 241 A N -0.361 122.477 122.820 0.030 0.000 1.929 241 A HA -0.118 nan 4.320 nan 0.000 0.216 241 A C 1.966 179.557 177.584 0.012 0.000 1.176 241 A CA 2.623 54.672 52.037 0.019 0.000 0.628 241 A CB -0.640 18.374 19.000 0.023 0.000 0.816 241 A HN -0.486 7.588 8.150 0.039 0.099 0.444 242 L N -2.114 119.122 121.223 0.023 0.000 2.131 242 L HA -0.413 nan 4.340 nan 0.000 0.210 242 L C 2.158 179.047 176.870 0.031 0.000 1.092 242 L CA 2.823 57.681 54.840 0.030 0.000 0.759 242 L CB -0.585 41.506 42.059 0.053 0.000 0.903 242 L HN 0.064 8.313 8.230 0.031 0.000 0.435 243 A N -1.682 121.155 122.820 0.028 0.000 1.933 243 A HA -0.271 nan 4.320 nan 0.000 0.218 243 A C 1.737 179.329 177.584 0.014 0.000 1.175 243 A CA 3.360 55.411 52.037 0.024 0.000 0.628 243 A CB -1.024 17.989 19.000 0.022 0.000 0.814 243 A HN -0.378 7.778 8.150 0.030 0.012 0.444 244 L N -3.197 118.029 121.223 0.004 0.000 2.179 244 L HA -0.204 nan 4.340 nan 0.000 0.208 244 L C 2.292 179.149 176.870 -0.022 0.000 1.096 244 L CA 2.072 56.906 54.840 -0.010 0.000 0.779 244 L CB -0.301 41.747 42.059 -0.018 0.000 0.922 244 L HN -0.465 7.650 8.230 0.007 0.119 0.443 245 V N 0.392 120.294 119.914 -0.020 0.000 2.343 245 V HA -0.434 nan 4.120 nan 0.000 0.247 245 V C 2.277 178.372 176.094 0.001 0.000 1.051 245 V CA 4.157 66.441 62.300 -0.027 0.000 1.036 245 V CB -1.029 30.785 31.823 -0.015 0.000 0.654 245 V HN 0.042 8.149 8.190 -0.011 0.076 0.451 246 K N -0.480 119.932 120.400 0.019 0.000 2.103 246 K HA -0.319 nan 4.320 nan 0.000 0.207 246 K C 1.443 178.056 176.600 0.022 0.000 1.048 246 K CA 3.168 59.473 56.287 0.030 0.000 0.930 246 K CB -0.065 32.457 32.500 0.035 0.000 0.716 246 K HN 0.048 8.310 8.250 0.020 0.000 0.444 247 S N -4.280 111.427 115.700 0.012 0.000 2.528 247 S HA -0.050 nan 4.470 nan 0.000 0.219 247 S C 0.779 175.382 174.600 0.006 0.000 0.985 247 S CA 0.822 59.028 58.200 0.010 0.000 0.914 247 S CB 1.144 64.348 63.200 0.007 0.000 0.776 247 S HN -0.492 7.711 8.310 0.008 0.112 0.526 248 G N 1.810 110.608 108.800 -0.004 0.000 2.175 248 G HA2 -0.336 nan 3.960 nan 0.000 0.244 248 G HA3 -0.336 nan 3.960 nan 0.000 0.244 248 G C -0.188 174.690 174.900 -0.036 0.000 0.982 248 G CA 0.084 45.179 45.100 -0.009 0.000 0.641 248 G HN -0.424 7.687 8.290 -0.007 0.175 0.527 249 A N 0.453 123.249 122.820 -0.039 0.000 2.015 249 A HA -0.124 nan 4.320 nan 0.000 0.219 249 A C -0.209 177.316 177.584 -0.098 0.000 1.163 249 A CA 1.244 53.249 52.037 -0.053 0.000 0.646 249 A CB 0.496 19.477 19.000 -0.032 0.000 0.806 249 A HN -0.247 7.818 8.150 -0.026 0.069 0.448 250 M N -2.894 116.635 119.600 -0.119 0.000 2.456 250 M HA 0.038 nan 4.480 nan 0.000 0.324 250 M C -1.275 174.856 176.300 -0.281 0.000 1.124 250 M CA -0.595 54.584 55.300 -0.202 0.000 0.959 250 M CB 2.990 35.502 32.600 -0.146 0.000 1.692 250 M HN -0.841 7.285 8.290 -0.088 0.111 0.444 251 A N -0.329 122.168 122.820 -0.540 0.000 2.218 251 A HA 0.209 nan 4.320 nan 0.000 0.209 251 A C -0.747 176.503 177.584 -0.556 0.000 1.168 251 A CA 0.232 51.895 52.037 -0.622 0.000 0.804 251 A CB 1.120 19.560 19.000 -0.933 0.000 0.834 251 A HN 0.534 8.262 8.150 -0.703 0.000 0.482 252 G N -5.153 103.406 108.800 -0.402 0.000 2.361 252 G HA2 0.007 nan 3.960 nan 0.000 0.299 252 G HA3 0.007 nan 3.960 nan 0.000 0.299 252 G C -2.981 171.952 174.900 0.055 0.000 1.544 252 G CA 0.407 45.479 45.100 -0.047 0.000 0.860 252 G HN -0.938 7.043 8.290 -0.441 0.045 0.610 253 T N -0.738 113.856 114.554 0.067 0.000 2.731 253 T HA 0.528 nan 4.350 nan 0.000 0.300 253 T C -2.316 172.393 174.700 0.014 0.000 1.283 253 T CA -1.602 60.525 62.100 0.045 0.000 1.005 253 T CB 3.185 72.052 68.868 -0.002 0.000 1.420 253 T HN 0.528 8.801 8.240 0.056 0.000 0.503 254 V N 2.087 121.998 119.914 -0.004 0.000 2.443 254 V HA 0.687 nan 4.120 nan 0.000 0.293 254 V C -0.635 175.463 176.094 0.007 0.000 1.021 254 V CA -1.046 61.249 62.300 -0.009 0.000 0.848 254 V CB 1.831 33.640 31.823 -0.024 0.000 0.998 254 V HN 0.428 8.619 8.190 0.002 0.000 0.424 255 L N 8.900 130.090 121.223 -0.055 0.000 2.615 255 L HA -0.104 nan 4.340 nan 0.000 0.271 255 L C -1.916 175.019 176.870 0.107 0.000 1.183 255 L CA 0.838 55.662 54.840 -0.027 0.000 0.933 255 L CB 0.237 42.224 42.059 -0.120 0.000 1.199 255 L HN 0.426 8.567 8.230 -0.149 0.000 0.487 256 N N 7.984 126.725 118.700 0.069 0.000 2.469 256 N HA 0.059 nan 4.740 nan 0.000 0.253 256 N C -1.707 173.862 175.510 0.099 0.000 0.970 256 N CA -1.255 51.773 53.050 -0.036 0.000 0.940 256 N CB 1.399 39.712 38.487 -0.290 0.000 1.128 256 N HN -0.256 8.040 8.380 0.047 0.113 0.503 257 D N 7.360 127.778 120.400 0.031 0.000 2.455 257 D HA -0.016 nan 4.640 nan 0.000 0.234 257 D C -0.108 176.284 176.300 0.154 0.000 1.224 257 D CA -1.053 53.010 54.000 0.105 0.000 0.999 257 D CB -0.083 40.750 40.800 0.055 0.000 1.072 257 D HN 0.387 8.682 8.370 -0.125 0.000 0.514 258 A N 5.461 128.416 122.820 0.225 0.000 1.933 258 A HA -0.344 nan 4.320 nan 0.000 0.218 258 A C 1.840 179.412 177.584 -0.021 0.000 1.175 258 A CA 3.113 55.182 52.037 0.053 0.000 0.628 258 A CB -0.033 18.877 19.000 -0.151 0.000 0.814 258 A HN -0.020 8.300 8.150 0.285 0.000 0.444 259 N N -2.096 116.613 118.700 0.015 0.000 2.188 259 N HA -0.238 nan 4.740 nan 0.000 0.184 259 N C 2.042 177.570 175.510 0.031 0.000 1.018 259 N CA 3.510 56.563 53.050 0.004 0.000 0.858 259 N CB -0.037 38.466 38.487 0.027 0.000 0.989 259 N HN 0.016 8.427 8.380 0.052 0.000 0.426 260 N N 0.375 119.117 118.700 0.070 0.000 2.376 260 N HA -0.063 nan 4.740 nan 0.000 0.177 260 N C 2.096 177.570 175.510 -0.061 0.000 1.024 260 N CA 2.493 55.619 53.050 0.127 0.000 0.893 260 N CB 0.144 38.761 38.487 0.216 0.000 0.980 260 N HN -0.401 8.281 8.380 0.075 -0.257 0.439 261 Q N 0.732 120.482 119.800 -0.083 0.000 2.172 261 Q HA -0.194 nan 4.340 nan 0.000 0.200 261 Q C 1.986 177.851 176.000 -0.225 0.000 0.964 261 Q CA 3.198 58.900 55.803 -0.168 0.000 0.855 261 Q CB -0.004 28.707 28.738 -0.044 0.000 0.918 261 Q HN -0.246 8.013 8.270 -0.018 0.000 0.444 262 A N 0.336 123.057 122.820 -0.164 0.000 1.873 262 A HA -0.264 nan 4.320 nan 0.000 0.215 262 A C 1.695 179.186 177.584 -0.154 0.000 1.186 262 A CA 3.112 55.032 52.037 -0.194 0.000 0.616 262 A CB -0.681 18.231 19.000 -0.148 0.000 0.823 262 A HN 0.031 8.104 8.150 -0.106 0.013 0.442 263 K N -0.872 119.486 120.400 -0.070 0.000 2.057 263 K HA -0.308 nan 4.320 nan 0.000 0.207 263 K C 1.930 178.514 176.600 -0.028 0.000 1.049 263 K CA 2.399 58.728 56.287 0.069 0.000 0.931 263 K CB -0.363 32.286 32.500 0.248 0.000 0.714 263 K HN -0.254 7.966 8.250 -0.049 0.000 0.440 264 A N -2.599 119.902 122.820 -0.531 0.000 1.902 264 A HA -0.207 nan 4.320 nan 0.000 0.217 264 A C 2.221 179.438 177.584 -0.612 0.000 1.181 264 A CA 3.365 54.704 52.037 -1.164 0.000 0.623 264 A CB -0.931 17.081 19.000 -1.646 0.000 0.818 264 A HN -0.141 7.693 8.150 -0.527 0.000 0.443 265 T N 2.936 117.219 114.554 -0.452 0.000 2.708 265 T HA -0.298 nan 4.350 nan 0.000 0.266 265 T C 1.783 176.316 174.700 -0.278 0.000 1.037 265 T CA 4.909 66.768 62.100 -0.402 0.000 1.146 265 T CB -0.447 68.047 68.868 -0.623 0.000 0.865 265 T HN -0.470 7.500 8.240 -0.450 0.000 0.435 266 F N 1.635 121.407 119.950 -0.298 0.000 2.146 266 F HA -0.399 nan 4.527 nan 0.000 0.298 266 F C 0.803 176.523 175.800 -0.132 0.000 1.096 266 F CA 3.660 61.544 58.000 -0.193 0.000 1.275 266 F CB 0.335 39.249 39.000 -0.143 0.000 1.008 266 F HN -0.140 8.129 8.300 -0.051 0.000 0.480 267 D N 0.002 120.360 120.400 -0.070 0.000 2.097 267 D HA -0.274 nan 4.640 nan 0.000 0.195 267 D C 2.487 178.673 176.300 -0.191 0.000 0.989 267 D CA 3.715 57.675 54.000 -0.066 0.000 0.827 267 D CB -0.444 40.502 40.800 0.243 0.000 0.966 267 D HN 0.035 8.438 8.370 0.055 0.000 0.456 268 L N -0.937 120.145 121.223 -0.235 0.000 2.056 268 L HA -0.292 nan 4.340 nan 0.000 0.207 268 L C 1.819 178.504 176.870 -0.308 0.000 1.078 268 L CA 3.271 57.940 54.840 -0.285 0.000 0.749 268 L CB -0.552 41.306 42.059 -0.334 0.000 0.901 268 L HN -0.199 7.875 8.230 -0.260 0.000 0.433 269 A N -1.468 121.164 122.820 -0.312 0.000 1.902 269 A HA -0.370 nan 4.320 nan 0.000 0.217 269 A C 2.049 179.448 177.584 -0.308 0.000 1.181 269 A CA 3.378 55.245 52.037 -0.283 0.000 0.623 269 A CB -0.915 17.924 19.000 -0.268 0.000 0.818 269 A HN -0.001 7.958 8.150 -0.318 0.000 0.443 270 K N -1.737 118.398 120.400 -0.442 0.000 2.057 270 K HA -0.349 nan 4.320 nan 0.000 0.206 270 K C 2.399 178.852 176.600 -0.245 0.000 1.050 270 K CA 3.247 59.294 56.287 -0.401 0.000 0.935 270 K CB -0.070 32.066 32.500 -0.605 0.000 0.715 270 K HN -0.231 7.683 8.250 -0.561 0.000 0.439 271 N N 0.160 118.727 118.700 -0.221 0.000 2.069 271 N HA -0.282 nan 4.740 nan 0.000 0.191 271 N C 2.456 177.879 175.510 -0.145 0.000 1.031 271 N CA 3.088 56.045 53.050 -0.155 0.000 0.852 271 N CB -0.179 38.224 38.487 -0.140 0.000 1.018 271 N HN -0.440 7.787 8.380 -0.255 0.000 0.423 272 L N -1.424 119.691 121.223 -0.180 0.000 2.141 272 L HA -0.244 nan 4.340 nan 0.000 0.209 272 L C 2.402 179.208 176.870 -0.106 0.000 1.094 272 L CA 3.019 57.769 54.840 -0.150 0.000 0.763 272 L CB -0.401 41.544 42.059 -0.190 0.000 0.908 272 L HN 0.028 8.125 8.230 -0.222 0.000 0.437 273 A N -0.753 121.995 122.820 -0.118 0.000 2.019 273 A HA -0.287 nan 4.320 nan 0.000 0.219 273 A C 0.904 178.446 177.584 -0.069 0.000 1.164 273 A CA 2.562 54.547 52.037 -0.088 0.000 0.644 273 A CB -0.616 18.321 19.000 -0.104 0.000 0.805 273 A HN -0.108 7.868 8.150 -0.155 0.081 0.449 274 E N -3.832 116.321 120.200 -0.079 0.000 2.465 274 E HA -0.038 nan 4.350 nan 0.000 0.191 274 E C 0.666 177.238 176.600 -0.046 0.000 1.053 274 E CA -0.703 55.662 56.400 -0.058 0.000 0.869 274 E CB 0.201 29.863 29.700 -0.063 0.000 0.977 274 E HN -0.612 7.544 8.360 -0.101 0.144 0.483 275 G N -1.502 107.270 108.800 -0.047 0.000 2.148 275 G HA2 -0.454 nan 3.960 nan 0.000 0.254 275 G HA3 -0.454 nan 3.960 nan 0.000 0.254 275 G C -0.397 174.481 174.900 -0.037 0.000 0.981 275 G CA 0.518 45.597 45.100 -0.035 0.000 0.670 275 G HN -0.388 7.688 8.290 -0.056 0.180 0.528 276 K N -0.019 120.350 120.400 -0.051 0.000 2.132 276 K HA 0.347 nan 4.320 nan 0.000 0.241 276 K C -0.063 176.503 176.600 -0.058 0.000 1.000 276 K CA -1.549 54.710 56.287 -0.048 0.000 0.911 276 K CB 1.442 33.911 32.500 -0.052 0.000 1.093 276 K HN -0.378 7.783 8.250 -0.064 0.050 0.460 277 G N -1.453 107.321 108.800 -0.044 0.000 2.432 277 G HA2 -0.024 nan 3.960 nan 0.000 0.239 277 G HA3 -0.024 nan 3.960 nan 0.000 0.239 277 G C 0.101 174.947 174.900 -0.090 0.000 1.291 277 G CA -0.517 44.557 45.100 -0.044 0.000 0.863 277 G HN -0.210 8.268 8.290 -0.032 -0.207 0.560 278 A N 4.338 127.064 122.820 -0.157 0.000 1.927 278 A HA -0.281 nan 4.320 nan 0.000 0.220 278 A C -0.065 177.427 177.584 -0.153 0.000 1.185 278 A CA 2.957 54.816 52.037 -0.296 0.000 0.639 278 A CB -0.346 18.288 19.000 -0.611 0.000 0.820 278 A HN 0.696 8.773 8.150 -0.122 0.000 0.451 279 A N -4.144 118.646 122.820 -0.049 0.000 2.345 279 A HA 0.177 nan 4.320 nan 0.000 0.225 279 A C -0.735 176.867 177.584 0.029 0.000 1.243 279 A CA -1.719 50.345 52.037 0.045 0.000 0.875 279 A CB 0.070 19.121 19.000 0.086 0.000 0.929 279 A HN -0.155 7.970 8.150 -0.043 0.000 0.502 280 D N 1.405 121.801 120.400 -0.007 0.000 2.531 280 D HA -0.218 nan 4.640 nan 0.000 0.239 280 D C 0.586 176.881 176.300 -0.009 0.000 1.144 280 D CA 2.029 56.023 54.000 -0.011 0.000 0.869 280 D CB -0.259 40.527 40.800 -0.023 0.000 1.160 280 D HN -0.567 7.607 8.370 -0.029 0.179 0.484 281 G N 1.415 110.206 108.800 -0.015 0.000 2.168 281 G HA2 -0.299 nan 3.960 nan 0.000 0.257 281 G HA3 -0.299 nan 3.960 nan 0.000 0.257 281 G C -0.852 174.026 174.900 -0.037 0.000 0.997 281 G CA 0.501 45.587 45.100 -0.024 0.000 0.708 281 G HN 0.377 8.657 8.290 -0.015 0.000 0.520 282 T N -4.933 109.595 114.554 -0.044 0.000 2.888 282 T HA 0.348 nan 4.350 nan 0.000 0.288 282 T C -0.388 174.201 174.700 -0.185 0.000 1.063 282 T CA -1.401 60.624 62.100 -0.124 0.000 1.010 282 T CB 2.941 71.799 68.868 -0.017 0.000 1.214 282 T HN -0.539 7.644 8.240 -0.021 0.044 0.533 283 S N -0.480 114.979 115.700 -0.402 0.000 2.568 283 S HA 0.271 nan 4.470 nan 0.000 0.232 283 S C -0.632 173.787 174.600 -0.301 0.000 0.975 283 S CA 0.387 58.389 58.200 -0.331 0.000 0.949 283 S CB 0.280 63.263 63.200 -0.361 0.000 0.829 283 S HN 0.261 8.181 8.310 -0.650 0.000 0.479 284 W N 2.476 123.768 121.300 -0.014 0.000 2.266 284 W HA -0.169 nan 4.660 nan 0.000 0.317 284 W C -0.514 176.004 176.519 -0.001 0.000 1.310 284 W CA -0.652 56.686 57.345 -0.011 0.000 1.207 284 W CB 0.311 29.757 29.460 -0.023 0.000 1.199 284 W HN -0.822 7.139 8.180 -0.254 0.066 0.544 285 K N 3.652 124.202 120.400 0.250 0.000 2.273 285 K HA 0.129 nan 4.320 nan 0.000 0.287 285 K C -0.841 175.852 176.600 0.156 0.000 1.089 285 K CA -0.610 55.770 56.287 0.155 0.000 0.909 285 K CB -0.494 32.074 32.500 0.113 0.000 1.123 285 K HN 0.263 8.684 8.250 0.285 0.000 0.473 286 I N 5.624 126.279 120.570 0.142 0.000 2.315 286 I HA 0.019 nan 4.170 nan 0.000 0.291 286 I C -0.696 175.491 176.117 0.116 0.000 1.006 286 I CA -0.554 60.830 61.300 0.139 0.000 1.265 286 I CB 0.565 38.662 38.000 0.163 0.000 1.387 286 I HN 0.313 8.603 8.210 0.133 0.000 0.475 287 E N 8.082 128.347 120.200 0.108 0.000 2.185 287 E HA 0.191 nan 4.350 nan 0.000 0.261 287 E C -0.499 176.148 176.600 0.078 0.000 0.879 287 E CA -1.030 55.420 56.400 0.083 0.000 0.756 287 E CB 1.982 31.726 29.700 0.072 0.000 1.152 287 E HN 0.309 8.739 8.360 0.116 0.000 0.416 288 N N 4.923 123.659 118.700 0.059 0.000 2.727 288 N HA -0.394 nan 4.740 nan 0.000 0.249 288 N C -0.629 174.898 175.510 0.029 0.000 1.048 288 N CA 1.362 54.433 53.050 0.035 0.000 0.714 288 N CB -0.328 38.176 38.487 0.029 0.000 0.959 288 N HN 0.942 9.356 8.380 0.057 0.000 0.544 289 K N -9.067 111.365 120.400 0.053 0.000 3.341 289 K HA -0.420 nan 4.320 nan 0.000 0.305 289 K C -2.207 174.504 176.600 0.185 0.000 1.270 289 K CA 1.093 57.413 56.287 0.055 0.000 0.897 289 K CB -1.668 30.678 32.500 -0.257 0.000 1.264 289 K HN 0.253 8.538 8.250 0.082 0.014 0.468 290 I N -2.373 118.303 120.570 0.176 0.000 2.545 290 I HA 0.594 nan 4.170 nan 0.000 0.292 290 I C -1.599 174.602 176.117 0.139 0.000 1.040 290 I CA -1.378 60.044 61.300 0.202 0.000 1.068 290 I CB 3.515 41.643 38.000 0.214 0.000 1.251 290 I HN -0.593 7.541 8.210 0.142 0.162 0.424 291 V N 7.250 127.209 119.914 0.074 0.000 2.417 291 V HA 0.417 nan 4.120 nan 0.000 0.291 291 V C -1.413 174.680 176.094 -0.001 0.000 1.024 291 V CA -1.261 61.050 62.300 0.019 0.000 0.861 291 V CB 1.452 33.212 31.823 -0.105 0.000 0.985 291 V HN 0.724 8.942 8.190 0.046 0.000 0.436 292 R N 6.288 126.813 120.500 0.043 0.000 2.437 292 R HA 0.668 nan 4.340 nan 0.000 0.310 292 R C -0.680 175.635 176.300 0.025 0.000 0.955 292 R CA -1.051 55.071 56.100 0.035 0.000 0.851 292 R CB 2.097 32.441 30.300 0.074 0.000 1.161 292 R HN 0.203 8.516 8.270 0.071 0.000 0.446 293 V N 6.678 126.574 119.914 -0.030 0.000 2.394 293 V HA 0.351 nan 4.120 nan 0.000 0.282 293 V C -2.047 173.992 176.094 -0.092 0.000 1.031 293 V CA -3.343 58.941 62.300 -0.027 0.000 0.881 293 V CB 0.599 32.388 31.823 -0.057 0.000 0.982 293 V HN 0.332 8.483 8.190 -0.065 0.000 0.451 294 P HA 0.086 nan 4.420 nan 0.000 0.271 294 P C -1.663 175.605 177.300 -0.053 0.000 1.218 294 P CA -0.778 62.324 63.100 0.003 0.000 0.780 294 P CB 0.515 32.257 31.700 0.070 0.000 0.901 295 Y N 0.828 121.152 120.300 0.040 0.000 2.307 295 Y HA 0.148 nan 4.550 nan 0.000 0.324 295 Y C 0.105 176.026 175.900 0.035 0.000 1.238 295 Y CA 0.600 58.714 58.100 0.022 0.000 1.280 295 Y CB 1.431 39.890 38.460 -0.002 0.000 1.248 295 Y HN -0.277 8.494 8.280 0.268 -0.330 0.508 296 V N 2.781 122.807 119.914 0.187 0.000 2.577 296 V HA 0.236 nan 4.120 nan 0.000 0.303 296 V C -0.901 175.222 176.094 0.047 0.000 1.042 296 V CA -1.211 61.167 62.300 0.131 0.000 0.872 296 V CB 2.993 34.923 31.823 0.177 0.000 0.998 296 V HN 0.167 8.465 8.190 0.180 0.000 0.423 297 G N 4.423 113.264 108.800 0.068 0.000 2.380 297 G HA2 0.182 nan 3.960 nan 0.000 0.242 297 G HA3 0.182 nan 3.960 nan 0.000 0.242 297 G C -0.715 174.183 174.900 -0.002 0.000 1.298 297 G CA 0.299 45.425 45.100 0.044 0.000 0.878 297 G HN 0.146 8.495 8.290 0.100 0.000 0.542 298 V N 5.623 125.508 119.914 -0.047 0.000 2.525 298 V HA 0.513 nan 4.120 nan 0.000 0.299 298 V C -1.669 174.456 176.094 0.050 0.000 1.034 298 V CA -1.171 61.073 62.300 -0.093 0.000 0.863 298 V CB 1.665 33.269 31.823 -0.365 0.000 0.999 298 V HN 0.364 8.550 8.190 -0.007 0.000 0.423 299 D N 5.506 125.986 120.400 0.134 0.000 2.781 299 D HA 0.452 nan 4.640 nan 0.000 0.295 299 D C 0.453 176.844 176.300 0.153 0.000 1.143 299 D CA -1.798 52.293 54.000 0.151 0.000 1.076 299 D CB 2.214 43.192 40.800 0.297 0.000 1.444 299 D HN 0.255 9.027 8.370 0.171 -0.299 0.567 300 K N -2.099 118.384 120.400 0.139 0.000 2.218 300 K HA -0.367 nan 4.320 nan 0.000 0.205 300 K C 1.414 178.095 176.600 0.134 0.000 1.046 300 K CA 3.536 59.898 56.287 0.125 0.000 0.933 300 K CB -0.091 32.475 32.500 0.110 0.000 0.728 300 K HN 0.410 8.736 8.250 0.126 0.000 0.454 301 D N -3.474 117.018 120.400 0.155 0.000 2.224 301 D HA -0.136 nan 4.640 nan 0.000 0.205 301 D C 0.877 177.253 176.300 0.127 0.000 0.965 301 D CA 2.337 56.412 54.000 0.125 0.000 0.852 301 D CB -0.082 40.785 40.800 0.113 0.000 0.947 301 D HN -0.308 8.329 8.370 0.190 -0.154 0.494 302 N N -2.822 115.986 118.700 0.180 0.000 2.238 302 N HA 0.009 nan 4.740 nan 0.000 0.235 302 N C 1.170 176.852 175.510 0.287 0.000 1.209 302 N CA -0.718 52.454 53.050 0.203 0.000 0.879 302 N CB 0.012 38.660 38.487 0.268 0.000 1.136 302 N HN -0.613 8.018 8.380 0.203 -0.129 0.517 303 L N 1.758 123.137 121.223 0.259 0.000 2.191 303 L HA -0.287 nan 4.340 nan 0.000 0.212 303 L C 0.489 177.490 176.870 0.217 0.000 1.103 303 L CA 2.842 57.860 54.840 0.298 0.000 0.769 303 L CB -0.202 41.964 42.059 0.177 0.000 0.908 303 L HN -0.603 7.684 8.230 0.196 0.061 0.438 304 S N -3.837 111.924 115.700 0.102 0.000 2.447 304 S HA -0.303 nan 4.470 nan 0.000 0.233 304 S C 1.024 175.593 174.600 -0.051 0.000 1.006 304 S CA 2.422 60.642 58.200 0.034 0.000 0.957 304 S CB -0.684 62.526 63.200 0.017 0.000 0.773 304 S HN -0.035 8.301 8.310 0.097 0.032 0.507 305 E N -0.188 119.905 120.200 -0.178 0.000 2.511 305 E HA -0.110 nan 4.350 nan 0.000 0.196 305 E C -0.166 175.963 176.600 -0.786 0.000 1.066 305 E CA 1.634 57.747 56.400 -0.479 0.000 0.871 305 E CB 0.103 29.431 29.700 -0.620 0.000 0.863 305 E HN -0.462 7.804 8.360 -0.104 0.032 0.520 306 F N -4.076 115.897 119.950 0.038 0.000 2.815 306 F HA 0.233 nan 4.527 nan 0.000 0.328 306 F C 0.209 176.031 175.800 0.036 0.000 0.982 306 F CA 0.610 58.634 58.000 0.041 0.000 1.154 306 F CB 2.506 41.537 39.000 0.051 0.000 0.980 306 F HN -0.571 7.533 8.300 -0.002 0.195 0.603 307 T N -1.851 112.808 114.554 0.175 0.000 2.665 307 T HA 0.263 nan 4.350 nan 0.000 0.303 307 T C -2.126 172.617 174.700 0.072 0.000 1.334 307 T CA -0.800 61.366 62.100 0.111 0.000 1.011 307 T CB 2.034 70.974 68.868 0.118 0.000 1.573 307 T HN -0.366 7.974 8.240 0.166 0.000 0.492 308 Q N 1.112 120.944 119.800 0.054 0.000 2.274 308 Q HA 0.162 nan 4.340 nan 0.000 0.256 308 Q C -0.474 175.553 176.000 0.045 0.000 0.927 308 Q CA -0.623 55.204 55.803 0.040 0.000 0.939 308 Q CB 0.940 29.695 28.738 0.029 0.000 1.201 308 Q HN 0.352 8.654 8.270 0.053 0.000 0.426 309 K N 0.000 120.426 120.400 0.043 0.000 2.780 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K CA 0.000 56.313 56.287 0.043 0.000 0.838 309 K CB 0.000 32.525 32.500 0.041 0.000 1.064 309 K HN 0.000 8.273 8.250 0.038 0.000 0.543