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 4cev_1_C DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.720 176.600 0.200 0.000 0.988 2 K CA 0.000 56.393 56.287 0.177 0.000 0.838 2 K CB 0.000 32.634 32.500 0.224 0.000 1.064 3 P HA 0.148 nan 4.420 nan 0.000 0.268 3 P C -0.783 176.573 177.300 0.094 0.000 1.208 3 P CA -0.038 63.131 63.100 0.115 0.000 0.777 3 P CB 0.451 32.196 31.700 0.075 0.000 0.875 4 I N 0.538 121.108 120.570 -0.001 0.000 2.603 4 I HA 0.328 4.498 4.170 -0.000 0.000 0.300 4 I C -0.067 176.048 176.117 -0.005 0.000 1.017 4 I CA -0.461 60.808 61.300 -0.053 0.000 1.098 4 I CB 1.949 39.703 38.000 -0.409 0.000 1.279 4 I HN 0.155 nan 8.210 nan 0.000 0.437 5 S N 5.514 121.250 115.700 0.061 0.000 2.659 5 S HA 0.570 5.040 4.470 -0.000 0.000 0.312 5 S C -0.420 174.214 174.600 0.057 0.000 1.114 5 S CA -0.483 57.745 58.200 0.047 0.000 1.063 5 S CB 1.083 64.317 63.200 0.057 0.000 0.996 5 S HN 0.320 nan 8.310 nan 0.000 0.478 6 I N 3.797 124.379 120.570 0.021 0.000 2.365 6 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 6 I C -0.564 175.570 176.117 0.029 0.000 1.004 6 I CA -0.341 60.974 61.300 0.025 0.000 1.311 6 I CB 0.886 38.879 38.000 -0.012 0.000 1.401 6 I HN 0.469 nan 8.210 nan 0.000 0.491 7 I N 5.199 125.795 120.570 0.043 0.000 2.468 7 I HA 0.355 4.524 4.170 -0.000 0.000 0.285 7 I C 0.323 176.460 176.117 0.032 0.000 1.039 7 I CA -0.413 60.909 61.300 0.036 0.000 1.074 7 I CB 1.927 39.955 38.000 0.047 0.000 1.228 7 I HN 0.592 nan 8.210 nan 0.000 0.436 8 G N 5.274 114.083 108.800 0.014 0.000 2.356 8 G HA2 0.543 4.503 3.960 -0.000 0.000 0.298 8 G HA3 0.543 4.503 3.960 -0.000 0.000 0.298 8 G C -0.575 174.331 174.900 0.011 0.000 1.145 8 G CA -0.264 44.839 45.100 0.005 0.000 0.850 8 G HN 0.353 nan 8.290 nan 0.000 0.487 9 V N 4.490 124.413 119.914 0.015 0.000 2.276 9 V HA 0.252 4.372 4.120 -0.000 0.000 0.268 9 V C -1.952 174.147 176.094 0.010 0.000 1.032 9 V CA -1.459 60.852 62.300 0.018 0.000 0.810 9 V CB 1.653 33.495 31.823 0.031 0.000 1.060 9 V HN 0.705 nan 8.190 nan 0.000 0.446 10 P HA 0.127 nan 4.420 nan 0.000 0.238 10 P C -0.401 176.899 177.300 0.001 0.000 1.729 10 P CA -0.034 63.063 63.100 -0.004 0.000 1.055 10 P CB 0.296 31.990 31.700 -0.009 0.000 1.980 11 M N 3.147 122.750 119.600 0.006 0.000 2.268 11 M HA 0.277 4.757 4.480 -0.000 0.000 0.344 11 M C 0.185 176.486 176.300 0.001 0.000 1.106 11 M CA -0.113 55.192 55.300 0.008 0.000 1.010 11 M CB 1.275 33.888 32.600 0.022 0.000 1.649 11 M HN -0.112 nan 8.290 nan 0.000 0.443 12 D N 3.158 123.552 120.400 -0.010 0.000 2.516 12 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 12 D C 0.685 176.959 176.300 -0.044 0.000 1.246 12 D CA 0.193 54.176 54.000 -0.028 0.000 0.808 12 D CB -0.610 40.174 40.800 -0.028 0.000 1.147 12 D HN 0.672 nan 8.370 nan 0.000 0.527 13 L N 0.576 121.783 121.223 -0.027 0.000 2.551 13 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 13 L C 2.153 179.002 176.870 -0.035 0.000 1.153 13 L CA 1.100 55.922 54.840 -0.030 0.000 0.851 13 L CB -0.061 41.988 42.059 -0.017 0.000 0.959 13 L HN 0.224 nan 8.230 nan 0.000 0.451 14 G N -0.434 108.347 108.800 -0.031 0.000 2.744 14 G HA2 0.046 4.006 3.960 -0.000 0.000 0.211 14 G HA3 0.046 4.006 3.960 -0.000 0.000 0.211 14 G C 0.473 175.287 174.900 -0.143 0.000 1.143 14 G CA 0.260 45.356 45.100 -0.005 0.000 0.788 14 G HN 0.480 nan 8.290 nan 0.000 0.534 15 Q N -2.486 117.158 119.800 -0.260 0.000 2.878 15 Q HA 0.493 4.833 4.340 -0.000 0.000 0.341 15 Q C 0.396 176.273 176.000 -0.206 0.000 0.824 15 Q CA -0.022 55.528 55.803 -0.421 0.000 0.811 15 Q CB 0.334 28.495 28.738 -0.962 0.000 1.364 15 Q HN 0.001 nan 8.270 nan 0.000 0.514 16 T N -3.240 111.211 114.554 -0.173 0.000 3.001 16 T HA 0.345 4.695 4.350 -0.000 0.000 0.251 16 T C 0.117 174.779 174.700 -0.063 0.000 1.040 16 T CA -0.396 61.651 62.100 -0.088 0.000 0.985 16 T CB 0.127 68.962 68.868 -0.055 0.000 1.011 16 T HN 0.314 nan 8.240 nan 0.000 0.509 17 R N 2.767 123.225 120.500 -0.071 0.000 2.248 17 R HA 0.398 4.738 4.340 -0.000 0.000 0.328 17 R C 0.000 176.280 176.300 -0.034 0.000 1.067 17 R CA -0.420 55.657 56.100 -0.038 0.000 0.924 17 R CB 0.506 30.791 30.300 -0.025 0.000 1.013 17 R HN 0.231 nan 8.270 nan 0.000 0.454 18 R N 0.428 120.915 120.500 -0.021 0.000 2.679 18 R HA 0.257 4.597 4.340 -0.000 0.000 0.269 18 R C 1.312 177.607 176.300 -0.008 0.000 1.076 18 R CA 0.535 56.626 56.100 -0.016 0.000 1.160 18 R CB 0.493 30.788 30.300 -0.010 0.000 1.054 18 R HN 0.917 nan 8.270 nan 0.000 0.507 19 G N -0.375 108.422 108.800 -0.006 0.000 2.307 19 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.210 19 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.210 19 G C 0.648 175.547 174.900 -0.001 0.000 1.005 19 G CA 0.124 45.224 45.100 -0.000 0.000 0.634 19 G HN 0.463 nan 8.290 nan 0.000 0.496 20 V N 2.754 122.665 119.914 -0.005 0.000 3.026 20 V HA 0.001 4.120 4.120 -0.000 0.000 0.265 20 V C 2.324 178.415 176.094 -0.005 0.000 1.121 20 V CA 2.788 65.087 62.300 -0.002 0.000 1.142 20 V CB -0.390 31.432 31.823 -0.002 0.000 0.730 20 V HN 0.681 nan 8.190 nan 0.000 0.503 21 D N -0.615 119.780 120.400 -0.008 0.000 2.317 21 D HA -0.166 4.474 4.640 -0.000 0.000 0.211 21 D C 1.702 177.992 176.300 -0.017 0.000 0.966 21 D CA 0.807 54.802 54.000 -0.009 0.000 0.876 21 D CB -0.181 40.615 40.800 -0.008 0.000 0.927 21 D HN 0.548 nan 8.370 nan 0.000 0.519 22 M N 0.466 120.056 119.600 -0.017 0.000 2.561 22 M HA 0.213 4.693 4.480 -0.000 0.000 0.238 22 M C 2.066 178.337 176.300 -0.047 0.000 1.131 22 M CA 0.284 55.567 55.300 -0.029 0.000 1.046 22 M CB 0.567 33.161 32.600 -0.008 0.000 1.532 22 M HN 0.024 nan 8.290 nan 0.000 0.497 23 G N 2.195 110.975 108.800 -0.033 0.000 2.446 23 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 23 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 23 G C -1.031 173.832 174.900 -0.061 0.000 1.168 23 G CA 0.667 45.747 45.100 -0.033 0.000 0.771 23 G HN 0.327 nan 8.290 nan 0.000 0.551 24 P HA -0.056 nan 4.420 nan 0.000 0.215 24 P C 2.260 179.458 177.300 -0.170 0.000 1.157 24 P CA 1.715 64.764 63.100 -0.085 0.000 0.874 24 P CB -0.046 31.616 31.700 -0.063 0.000 0.790 25 S N -1.177 114.376 115.700 -0.246 0.000 2.428 25 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 25 S C 1.958 176.144 174.600 -0.690 0.000 1.014 25 S CA 1.000 58.880 58.200 -0.534 0.000 0.957 25 S CB -0.840 62.034 63.200 -0.543 0.000 0.784 25 S HN 0.098 nan 8.310 nan 0.000 0.499 26 A N 1.407 124.043 122.820 -0.307 0.000 1.930 26 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 26 A C 2.076 179.608 177.584 -0.086 0.000 1.175 26 A CA 1.176 53.137 52.037 -0.127 0.000 0.627 26 A CB -0.489 18.492 19.000 -0.032 0.000 0.815 26 A HN 0.465 nan 8.150 nan 0.000 0.443 27 M N -1.368 118.168 119.600 -0.108 0.000 2.254 27 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 27 M C 2.355 178.611 176.300 -0.075 0.000 1.066 27 M CA 1.090 56.347 55.300 -0.073 0.000 1.123 27 M CB -0.223 32.332 32.600 -0.074 0.000 1.388 27 M HN 0.353 nan 8.290 nan 0.000 0.425 28 R N -0.557 119.859 120.500 -0.140 0.000 2.066 28 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 28 R C 2.021 178.355 176.300 0.057 0.000 1.131 28 R CA 1.349 57.395 56.100 -0.091 0.000 0.955 28 R CB -0.287 29.906 30.300 -0.178 0.000 0.851 28 R HN 0.309 nan 8.270 nan 0.000 0.432 29 Y N 0.179 120.473 120.300 -0.011 0.000 2.352 29 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 29 Y C 2.232 178.126 175.900 -0.010 0.000 1.136 29 Y CA 0.308 58.404 58.100 -0.008 0.000 1.227 29 Y CB -0.746 37.711 38.460 -0.004 0.000 0.991 29 Y HN 0.090 nan 8.280 nan 0.000 0.545 30 A N -0.456 122.440 122.820 0.126 0.000 2.209 30 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 30 A C 1.952 179.561 177.584 0.043 0.000 1.158 30 A CA 1.023 53.101 52.037 0.067 0.000 0.742 30 A CB -1.006 18.014 19.000 0.032 0.000 0.790 30 A HN 0.603 nan 8.150 nan 0.000 0.472 31 G N -1.696 107.132 108.800 0.046 0.000 2.164 31 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.212 31 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.212 31 G C 0.809 175.705 174.900 -0.007 0.000 1.031 31 G CA 0.572 45.687 45.100 0.025 0.000 0.730 31 G HN 0.976 nan 8.290 nan 0.000 0.501 32 V N 0.422 120.319 119.914 -0.029 0.000 2.407 32 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 32 V C 2.592 178.645 176.094 -0.068 0.000 1.055 32 V CA 2.385 64.645 62.300 -0.066 0.000 1.049 32 V CB -0.299 31.466 31.823 -0.095 0.000 0.662 32 V HN 0.513 nan 8.190 nan 0.000 0.455 33 I N 0.050 120.594 120.570 -0.044 0.000 2.163 33 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 33 I C 2.538 178.640 176.117 -0.026 0.000 1.081 33 I CA 1.555 62.830 61.300 -0.042 0.000 1.353 33 I CB -1.473 36.515 38.000 -0.019 0.000 1.054 33 I HN 0.361 nan 8.210 nan 0.000 0.407 34 E N 0.683 120.878 120.200 -0.008 0.000 2.058 34 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 34 E C 2.224 178.825 176.600 0.001 0.000 0.997 34 E CA 1.209 57.611 56.400 0.003 0.000 0.801 34 E CB -0.411 29.294 29.700 0.008 0.000 0.746 34 E HN 0.170 nan 8.360 nan 0.000 0.450 35 R N 0.591 121.085 120.500 -0.010 0.000 2.096 35 R HA -0.091 4.248 4.340 -0.000 0.000 0.240 35 R C 2.101 178.398 176.300 -0.005 0.000 1.139 35 R CA 1.477 57.571 56.100 -0.009 0.000 0.952 35 R CB -0.668 29.619 30.300 -0.022 0.000 0.854 35 R HN 0.255 nan 8.270 nan 0.000 0.436 36 L N -0.383 120.815 121.223 -0.042 0.000 2.179 36 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 36 L C 2.220 179.132 176.870 0.071 0.000 1.096 36 L CA 1.181 55.985 54.840 -0.060 0.000 0.779 36 L CB -0.445 41.446 42.059 -0.279 0.000 0.922 36 L HN 0.284 nan 8.230 nan 0.000 0.443 37 E N 0.350 120.576 120.200 0.043 0.000 2.110 37 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 37 E C 2.267 178.929 176.600 0.104 0.000 0.988 37 E CA 0.835 57.282 56.400 0.079 0.000 0.804 37 E CB 0.016 29.743 29.700 0.045 0.000 0.745 37 E HN 0.386 nan 8.360 nan 0.000 0.458 38 R N 0.308 120.845 120.500 0.061 0.000 2.193 38 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 38 R C 1.781 178.039 176.300 -0.069 0.000 1.110 38 R CA 0.694 56.806 56.100 0.021 0.000 0.988 38 R CB -0.108 30.192 30.300 -0.000 0.000 0.871 38 R HN 0.195 nan 8.270 nan 0.000 0.458 39 L N 0.194 121.423 121.223 0.010 0.000 2.627 39 L HA 0.078 4.418 4.340 -0.000 0.000 0.232 39 L C -0.229 176.565 176.870 -0.127 0.000 1.150 39 L CA -0.037 54.774 54.840 -0.048 0.000 0.917 39 L CB -0.284 41.920 42.059 0.242 0.000 1.104 39 L HN 0.320 nan 8.230 nan 0.000 0.445 40 H N -3.276 115.764 119.070 -0.050 0.000 2.969 40 H HA -0.189 4.367 4.556 -0.000 0.000 0.269 40 H C -0.410 174.798 175.328 -0.200 0.000 1.230 40 H CA 0.262 56.236 56.048 -0.124 0.000 1.123 40 H CB -2.551 27.113 29.762 -0.163 0.000 1.289 40 H HN 0.242 nan 8.280 nan 0.000 0.364 41 Y N 0.499 120.817 120.300 0.031 0.000 2.307 41 Y HA 0.286 4.836 4.550 -0.000 0.000 0.324 41 Y C 1.123 176.994 175.900 -0.048 0.000 1.238 41 Y CA -0.373 57.699 58.100 -0.047 0.000 1.280 41 Y CB 0.718 39.084 38.460 -0.156 0.000 1.248 41 Y HN 0.089 nan 8.280 nan 0.000 0.508 42 D N 2.660 123.138 120.400 0.128 0.000 2.468 42 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 42 D C -1.157 175.170 176.300 0.044 0.000 1.155 42 D CA -0.220 53.816 54.000 0.060 0.000 0.924 42 D CB -0.131 40.692 40.800 0.039 0.000 1.029 42 D HN 0.350 nan 8.370 nan 0.000 0.515 43 I N 2.363 122.942 120.570 0.015 0.000 2.437 43 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 43 I C -0.781 175.323 176.117 -0.022 0.000 0.984 43 I CA -0.459 60.817 61.300 -0.040 0.000 1.214 43 I CB 1.434 39.382 38.000 -0.087 0.000 1.365 43 I HN 0.396 nan 8.210 nan 0.000 0.469 44 E N 5.502 125.688 120.200 -0.025 0.000 2.290 44 E HA 0.233 4.583 4.350 -0.000 0.000 0.274 44 E C -1.865 174.729 176.600 -0.009 0.000 0.889 44 E CA -0.704 55.691 56.400 -0.008 0.000 0.760 44 E CB 1.400 31.103 29.700 0.004 0.000 1.206 44 E HN 0.571 nan 8.360 nan 0.000 0.419 45 D N 5.141 125.538 120.400 -0.005 0.000 2.412 45 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 45 D C 0.522 176.824 176.300 0.005 0.000 1.093 45 D CA -0.368 53.630 54.000 -0.004 0.000 0.850 45 D CB 0.992 41.788 40.800 -0.007 0.000 1.046 45 D HN 0.538 nan 8.370 nan 0.000 0.507 46 L N 3.224 124.453 121.223 0.010 0.000 2.660 46 L HA 0.248 4.587 4.340 -0.000 0.000 0.238 46 L C 1.572 178.448 176.870 0.011 0.000 1.161 46 L CA 0.029 54.877 54.840 0.013 0.000 0.937 46 L CB -0.795 41.276 42.059 0.019 0.000 1.122 46 L HN 0.625 nan 8.230 nan 0.000 0.435 47 G N 0.577 109.381 108.800 0.006 0.000 2.539 47 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 47 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 47 G C -0.755 174.146 174.900 0.003 0.000 1.233 47 G CA -0.318 44.785 45.100 0.003 0.000 0.936 47 G HN 0.281 nan 8.290 nan 0.000 0.571 48 D N -0.033 120.369 120.400 0.003 0.000 2.340 48 D HA 0.599 5.239 4.640 -0.000 0.000 0.240 48 D C 0.384 176.690 176.300 0.009 0.000 1.001 48 D CA -0.592 53.410 54.000 0.004 0.000 0.888 48 D CB 1.296 42.093 40.800 -0.004 0.000 1.310 48 D HN 0.406 nan 8.370 nan 0.000 0.474 49 I N 2.318 122.896 120.570 0.013 0.000 2.471 49 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 49 I C -2.056 174.069 176.117 0.012 0.000 1.079 49 I CA -2.151 59.159 61.300 0.016 0.000 1.398 49 I CB 0.072 38.084 38.000 0.021 0.000 1.403 49 I HN -0.039 nan 8.210 nan 0.000 0.530 50 P HA 0.209 nan 4.420 nan 0.000 0.271 50 P C -0.665 176.641 177.300 0.009 0.000 1.226 50 P CA -0.002 63.104 63.100 0.009 0.000 0.765 50 P CB 0.482 32.187 31.700 0.009 0.000 0.835 51 I N 2.913 123.486 120.570 0.006 0.000 2.378 51 I HA 0.380 4.549 4.170 -0.000 0.000 0.291 51 I C 1.103 177.222 176.117 0.002 0.000 0.992 51 I CA -0.528 60.775 61.300 0.005 0.000 1.154 51 I CB 1.184 39.187 38.000 0.004 0.000 1.315 51 I HN 0.363 nan 8.210 nan 0.000 0.448 52 G N 6.087 114.888 108.800 0.001 0.000 2.580 52 G HA2 0.375 4.335 3.960 -0.000 0.000 0.278 52 G HA3 0.375 4.335 3.960 -0.000 0.000 0.278 52 G C -0.130 174.767 174.900 -0.005 0.000 1.212 52 G CA -0.596 44.503 45.100 -0.002 0.000 0.939 52 G HN 0.665 nan 8.290 nan 0.000 0.513 53 K N -0.186 120.210 120.400 -0.006 0.000 2.143 53 K HA 0.629 4.949 4.320 -0.000 0.000 0.272 53 K C -0.046 176.546 176.600 -0.013 0.000 1.001 53 K CA -0.416 55.866 56.287 -0.008 0.000 0.915 53 K CB 1.685 34.182 32.500 -0.006 0.000 1.047 53 K HN 0.453 nan 8.250 nan 0.000 0.458 54 A N 2.888 125.698 122.820 -0.016 0.000 2.445 54 A HA 0.069 4.389 4.320 -0.000 0.000 0.242 54 A C 0.303 177.870 177.584 -0.028 0.000 1.075 54 A CA -0.406 51.617 52.037 -0.023 0.000 0.777 54 A CB -0.086 18.899 19.000 -0.024 0.000 1.013 54 A HN 0.871 nan 8.150 nan 0.000 0.493 55 E N 2.425 122.601 120.200 -0.040 0.000 2.342 55 E HA 0.275 4.624 4.350 -0.000 0.000 0.257 55 E C -0.582 175.973 176.600 -0.075 0.000 1.150 55 E CA -0.922 55.446 56.400 -0.054 0.000 0.926 55 E CB 0.514 30.177 29.700 -0.062 0.000 1.074 55 E HN 0.542 nan 8.360 nan 0.000 0.449 56 R N 0.870 121.304 120.500 -0.111 0.000 2.481 56 R HA -0.108 4.232 4.340 -0.000 0.000 0.291 56 R C 1.015 177.194 176.300 -0.203 0.000 0.934 56 R CA -0.048 55.948 56.100 -0.173 0.000 1.116 56 R CB 0.004 30.088 30.300 -0.361 0.000 0.895 56 R HN 0.567 nan 8.270 nan 0.000 0.410 57 L N 4.670 125.854 121.223 -0.065 0.000 2.013 57 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 57 L C 2.606 179.465 176.870 -0.017 0.000 1.073 57 L CA 2.017 56.851 54.840 -0.010 0.000 0.753 57 L CB -0.745 41.351 42.059 0.062 0.000 0.890 57 L HN 0.720 nan 8.230 nan 0.000 0.432 58 H N -0.221 118.846 119.070 -0.005 0.000 2.457 58 H HA -0.090 4.465 4.556 -0.000 0.000 0.294 58 H C 1.128 176.454 175.328 -0.003 0.000 1.064 58 H CA 1.242 57.288 56.048 -0.003 0.000 1.330 58 H CB -0.664 29.097 29.762 -0.002 0.000 1.395 58 H HN 0.674 nan 8.280 nan 0.000 0.541 59 E N 0.822 120.780 120.200 -0.404 0.000 2.370 59 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 59 E C 0.158 176.677 176.600 -0.135 0.000 1.057 59 E CA -0.360 55.905 56.400 -0.225 0.000 1.011 59 E CB 0.399 29.938 29.700 -0.268 0.000 1.132 59 E HN 0.393 nan 8.360 nan 0.000 0.450 60 Q N -0.316 119.422 119.800 -0.103 0.000 2.193 60 Q HA 0.374 4.714 4.340 -0.000 0.000 0.246 60 Q C 0.899 176.876 176.000 -0.039 0.000 0.959 60 Q CA -0.155 55.608 55.803 -0.067 0.000 0.904 60 Q CB 1.517 30.220 28.738 -0.059 0.000 1.238 60 Q HN 0.272 nan 8.270 nan 0.000 0.469 61 G N 0.973 109.752 108.800 -0.036 0.000 2.395 61 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 61 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 61 G C -0.028 174.866 174.900 -0.009 0.000 1.177 61 G CA 0.471 45.559 45.100 -0.019 0.000 0.794 61 G HN 0.601 nan 8.290 nan 0.000 0.532 62 D N -1.255 119.131 120.400 -0.023 0.000 2.787 62 D HA 0.301 4.941 4.640 -0.000 0.000 0.246 62 D C 1.277 177.569 176.300 -0.013 0.000 1.150 62 D CA -0.063 53.931 54.000 -0.010 0.000 0.864 62 D CB 2.070 42.866 40.800 -0.008 0.000 1.481 62 D HN 0.103 nan 8.370 nan 0.000 0.509 63 S N 3.046 118.746 115.700 0.000 0.000 2.428 63 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 63 S C 1.374 175.974 174.600 0.001 0.000 1.014 63 S CA 0.459 58.661 58.200 0.002 0.000 0.957 63 S CB 0.021 63.227 63.200 0.010 0.000 0.784 63 S HN 0.485 nan 8.310 nan 0.000 0.499 64 R N 0.584 121.086 120.500 0.003 0.000 2.313 64 R HA 0.359 4.699 4.340 -0.000 0.000 0.199 64 R C -0.103 176.196 176.300 -0.002 0.000 0.958 64 R CA 0.358 56.461 56.100 0.006 0.000 1.047 64 R CB -0.181 30.128 30.300 0.015 0.000 0.955 64 R HN 0.373 nan 8.270 nan 0.000 0.481 65 L N 1.645 122.856 121.223 -0.019 0.000 2.511 65 L HA 0.308 4.648 4.340 -0.000 0.000 0.252 65 L C -0.477 176.363 176.870 -0.050 0.000 1.542 65 L CA -0.532 54.281 54.840 -0.044 0.000 0.822 65 L CB 0.857 42.859 42.059 -0.095 0.000 1.050 65 L HN -0.025 nan 8.230 nan 0.000 0.516 66 R N 1.728 122.211 120.500 -0.029 0.000 2.585 66 R HA 0.036 4.376 4.340 -0.000 0.000 0.275 66 R C 0.333 176.612 176.300 -0.036 0.000 1.018 66 R CA -0.053 56.030 56.100 -0.029 0.000 1.072 66 R CB 0.125 30.413 30.300 -0.020 0.000 0.953 66 R HN 0.462 nan 8.270 nan 0.000 0.419 67 N N 1.122 119.799 118.700 -0.040 0.000 2.708 67 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 67 N C 0.818 176.299 175.510 -0.048 0.000 1.097 67 N CA 0.784 53.810 53.050 -0.040 0.000 0.710 67 N CB -0.883 37.585 38.487 -0.030 0.000 1.032 67 N HN 0.504 nan 8.380 nan 0.000 0.551 68 L N 0.559 121.739 121.223 -0.072 0.000 2.043 68 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 68 L C 2.272 179.095 176.870 -0.078 0.000 1.075 68 L CA 2.282 57.062 54.840 -0.101 0.000 0.752 68 L CB -0.443 41.503 42.059 -0.189 0.000 0.891 68 L HN 0.196 nan 8.230 nan 0.000 0.432 69 K N -0.616 119.744 120.400 -0.066 0.000 2.009 69 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 69 K C 2.067 178.651 176.600 -0.028 0.000 1.049 69 K CA 1.738 57.999 56.287 -0.044 0.000 0.929 69 K CB -0.610 31.867 32.500 -0.038 0.000 0.714 69 K HN 0.468 nan 8.250 nan 0.000 0.440 70 A N -0.134 122.670 122.820 -0.026 0.000 1.930 70 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 70 A C 2.277 179.856 177.584 -0.010 0.000 1.175 70 A CA 1.667 53.695 52.037 -0.016 0.000 0.627 70 A CB -0.599 18.391 19.000 -0.016 0.000 0.815 70 A HN 0.137 nan 8.150 nan 0.000 0.443 71 V N -0.302 119.604 119.914 -0.013 0.000 2.379 71 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 71 V C 3.030 179.125 176.094 0.001 0.000 1.044 71 V CA 1.806 64.105 62.300 -0.002 0.000 1.036 71 V CB -1.113 30.708 31.823 -0.003 0.000 0.664 71 V HN 0.596 nan 8.190 nan 0.000 0.453 72 A N -0.223 122.591 122.820 -0.010 0.000 1.898 72 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 72 A C 2.186 179.772 177.584 0.004 0.000 1.181 72 A CA 1.938 53.973 52.037 -0.004 0.000 0.620 72 A CB -0.442 18.551 19.000 -0.012 0.000 0.819 72 A HN 0.501 nan 8.150 nan 0.000 0.442 73 E N 0.205 120.406 120.200 0.002 0.000 2.107 73 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 73 E C 2.050 178.657 176.600 0.011 0.000 0.982 73 E CA 1.364 57.768 56.400 0.006 0.000 0.809 73 E CB -0.474 29.227 29.700 0.003 0.000 0.756 73 E HN 0.448 nan 8.360 nan 0.000 0.459 74 A N 0.795 123.621 122.820 0.011 0.000 1.902 74 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 74 A C 2.038 179.636 177.584 0.022 0.000 1.181 74 A CA 1.551 53.597 52.037 0.015 0.000 0.623 74 A CB -0.620 18.388 19.000 0.014 0.000 0.818 74 A HN 0.230 nan 8.150 nan 0.000 0.443 75 N N -0.291 118.422 118.700 0.022 0.000 2.309 75 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 75 N C 1.530 177.055 175.510 0.026 0.000 1.018 75 N CA 0.979 54.046 53.050 0.027 0.000 0.876 75 N CB -0.163 38.339 38.487 0.026 0.000 0.972 75 N HN 0.440 nan 8.380 nan 0.000 0.434 76 E N 1.377 121.591 120.200 0.023 0.000 2.047 76 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 76 E C 1.795 178.415 176.600 0.032 0.000 0.987 76 E CA 0.828 57.244 56.400 0.026 0.000 0.799 76 E CB -0.012 29.702 29.700 0.022 0.000 0.752 76 E HN 0.398 nan 8.360 nan 0.000 0.449 77 K N 0.535 120.952 120.400 0.028 0.000 2.057 77 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 77 K C 2.271 178.892 176.600 0.035 0.000 1.049 77 K CA 0.817 57.122 56.287 0.030 0.000 0.931 77 K CB -0.351 32.164 32.500 0.024 0.000 0.714 77 K HN 0.031 nan 8.250 nan 0.000 0.440 78 L N 1.489 122.734 121.223 0.036 0.000 2.012 78 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 78 L C 2.307 179.207 176.870 0.049 0.000 1.073 78 L CA 1.932 56.797 54.840 0.041 0.000 0.748 78 L CB -0.808 41.276 42.059 0.042 0.000 0.891 78 L HN 0.147 nan 8.230 nan 0.000 0.431 79 A N -0.393 122.458 122.820 0.052 0.000 1.917 79 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 79 A C 2.464 180.097 177.584 0.082 0.000 1.182 79 A CA 2.228 54.307 52.037 0.069 0.000 0.633 79 A CB -1.282 17.759 19.000 0.069 0.000 0.819 79 A HN 0.630 nan 8.150 nan 0.000 0.448 80 A N -0.301 122.559 122.820 0.067 0.000 1.877 80 A HA 0.178 4.497 4.320 -0.000 0.000 0.216 80 A C 2.539 180.160 177.584 0.062 0.000 1.186 80 A CA 2.156 54.233 52.037 0.066 0.000 0.620 80 A CB -1.088 17.943 19.000 0.051 0.000 0.822 80 A HN 1.099 nan 8.150 nan 0.000 0.443 81 A N -0.574 122.277 122.820 0.051 0.000 1.877 81 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 81 A C 2.236 179.849 177.584 0.048 0.000 1.186 81 A CA 1.886 53.950 52.037 0.045 0.000 0.620 81 A CB -0.985 18.038 19.000 0.039 0.000 0.822 81 A HN 0.409 nan 8.150 nan 0.000 0.443 82 V N 0.653 120.600 119.914 0.055 0.000 2.358 82 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 82 V C 2.412 178.541 176.094 0.058 0.000 1.047 82 V CA 2.332 64.663 62.300 0.051 0.000 1.035 82 V CB -0.789 31.066 31.823 0.053 0.000 0.658 82 V HN 0.684 nan 8.190 nan 0.000 0.452 83 D N -0.130 120.334 120.400 0.106 0.000 2.092 83 D HA -0.250 4.389 4.640 -0.000 0.000 0.193 83 D C 2.237 178.596 176.300 0.099 0.000 0.994 83 D CA 1.866 55.977 54.000 0.184 0.000 0.828 83 D CB -0.270 40.647 40.800 0.195 0.000 0.963 83 D HN 0.469 nan 8.370 nan 0.000 0.450 84 Q N 0.324 120.165 119.800 0.069 0.000 2.061 84 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 84 Q C 2.289 178.296 176.000 0.012 0.000 0.984 84 Q CA 1.651 57.479 55.803 0.042 0.000 0.846 84 Q CB -0.337 28.424 28.738 0.039 0.000 0.902 84 Q HN 0.262 nan 8.270 nan 0.000 0.421 85 V N 0.645 120.563 119.914 0.008 0.000 2.332 85 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 85 V C 2.599 178.669 176.094 -0.040 0.000 1.055 85 V CA 1.631 63.931 62.300 -0.000 0.000 1.038 85 V CB -0.510 31.323 31.823 0.017 0.000 0.651 85 V HN 0.227 nan 8.190 nan 0.000 0.450 86 V N -0.655 119.192 119.914 -0.111 0.000 2.295 86 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 86 V C 2.410 178.364 176.094 -0.232 0.000 1.049 86 V CA 2.072 64.226 62.300 -0.244 0.000 1.024 86 V CB -0.768 30.714 31.823 -0.568 0.000 0.648 86 V HN 0.560 nan 8.190 nan 0.000 0.447 87 Q N -0.300 119.398 119.800 -0.170 0.000 2.135 87 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 87 Q C 2.303 178.287 176.000 -0.026 0.000 0.981 87 Q CA 1.348 57.120 55.803 -0.051 0.000 0.856 87 Q CB -0.196 28.564 28.738 0.036 0.000 0.902 87 Q HN 0.564 nan 8.270 nan 0.000 0.425 88 R N -0.664 119.825 120.500 -0.019 0.000 2.339 88 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 88 R C 0.898 177.201 176.300 0.004 0.000 1.018 88 R CA 0.641 56.740 56.100 -0.000 0.000 1.036 88 R CB 0.164 30.470 30.300 0.009 0.000 0.899 88 R HN 0.405 nan 8.270 nan 0.000 0.473 89 G N 1.556 110.351 108.800 -0.008 0.000 2.136 89 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 89 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 89 G C -0.015 174.913 174.900 0.046 0.000 0.989 89 G CA 0.021 45.129 45.100 0.012 0.000 0.682 89 G HN 0.295 nan 8.290 nan 0.000 0.522 90 R N -1.237 119.291 120.500 0.048 0.000 2.782 90 R HA 0.698 5.038 4.340 -0.000 0.000 0.258 90 R C -0.607 175.779 176.300 0.143 0.000 1.055 90 R CA -0.977 55.183 56.100 0.100 0.000 1.065 90 R CB 1.002 31.350 30.300 0.080 0.000 1.172 90 R HN 0.154 nan 8.270 nan 0.000 0.510 91 F N 4.031 124.008 119.950 0.045 0.000 2.411 91 F HA 0.347 4.873 4.527 -0.000 0.000 0.355 91 F C -2.094 173.744 175.800 0.063 0.000 1.117 91 F CA -2.727 55.320 58.000 0.078 0.000 1.139 91 F CB 1.099 40.159 39.000 0.099 0.000 1.120 91 F HN 0.236 nan 8.300 nan 0.000 0.493 92 P HA 0.166 nan 4.420 nan 0.000 0.287 92 P C -1.176 176.232 177.300 0.180 0.000 1.307 92 P CA -0.307 62.817 63.100 0.039 0.000 0.777 92 P CB 1.619 33.293 31.700 -0.042 0.000 0.883 93 L N 6.276 127.708 121.223 0.348 0.000 2.301 93 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 93 L C -0.807 176.200 176.870 0.228 0.000 1.022 93 L CA -0.629 54.458 54.840 0.412 0.000 0.854 93 L CB 1.128 43.398 42.059 0.352 0.000 1.226 93 L HN 0.041 nan 8.230 nan 0.000 0.429 94 V N 6.351 126.396 119.914 0.219 0.000 2.432 94 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 94 V C 0.169 176.350 176.094 0.146 0.000 1.043 94 V CA -0.474 61.916 62.300 0.149 0.000 0.925 94 V CB 1.327 33.227 31.823 0.129 0.000 0.985 94 V HN 0.540 nan 8.190 nan 0.000 0.466 95 L N 5.065 126.343 121.223 0.092 0.000 2.305 95 L HA 0.745 5.085 4.340 -0.000 0.000 0.284 95 L C 0.734 177.628 176.870 0.040 0.000 1.013 95 L CA -0.178 54.705 54.840 0.071 0.000 0.819 95 L CB 1.401 43.476 42.059 0.026 0.000 1.227 95 L HN 0.752 nan 8.230 nan 0.000 0.417 96 G N 1.021 109.841 108.800 0.034 0.000 2.705 96 G HA2 0.765 4.725 3.960 -0.000 0.000 0.299 96 G HA3 0.765 4.725 3.960 -0.000 0.000 0.299 96 G C -0.205 174.697 174.900 0.004 0.000 1.315 96 G CA -0.489 44.619 45.100 0.014 0.000 1.045 96 G HN 0.910 nan 8.290 nan 0.000 0.517 97 G N -0.602 108.200 108.800 0.003 0.000 2.788 97 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 97 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 97 G C -0.385 174.528 174.900 0.020 0.000 1.147 97 G CA 0.133 45.240 45.100 0.012 0.000 0.755 97 G HN 1.266 nan 8.290 nan 0.000 0.634 98 D N -0.324 120.101 120.400 0.042 0.000 2.371 98 D HA 0.271 4.911 4.640 -0.000 0.000 0.242 98 D C 1.183 177.573 176.300 0.151 0.000 1.218 98 D CA -0.059 53.998 54.000 0.095 0.000 0.945 98 D CB 0.446 41.297 40.800 0.086 0.000 1.137 98 D HN 0.625 nan 8.370 nan 0.000 0.464 99 H N -1.292 117.856 119.070 0.130 0.000 2.560 99 H HA -0.101 4.455 4.556 -0.000 0.000 0.283 99 H C 1.650 177.056 175.328 0.130 0.000 1.028 99 H CA 0.710 56.812 56.048 0.091 0.000 1.221 99 H CB 0.307 30.114 29.762 0.075 0.000 1.363 99 H HN 0.483 nan 8.280 nan 0.000 0.594 100 S N 0.409 116.274 115.700 0.275 0.000 2.474 100 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 100 S C 2.007 176.699 174.600 0.153 0.000 0.997 100 S CA 0.868 59.180 58.200 0.187 0.000 0.949 100 S CB -0.681 62.602 63.200 0.138 0.000 0.766 100 S HN 0.653 nan 8.310 nan 0.000 0.517 101 I N -0.822 119.840 120.570 0.153 0.000 3.001 101 I HA 0.204 4.373 4.170 -0.000 0.000 0.268 101 I C 2.349 178.546 176.117 0.133 0.000 1.267 101 I CA 0.736 62.105 61.300 0.114 0.000 1.472 101 I CB -0.660 37.392 38.000 0.086 0.000 1.089 101 I HN 0.267 nan 8.210 nan 0.000 0.468 102 A N 2.283 125.231 122.820 0.213 0.000 1.978 102 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 102 A C 2.291 179.967 177.584 0.153 0.000 1.170 102 A CA 1.771 53.948 52.037 0.234 0.000 0.636 102 A CB -0.861 18.381 19.000 0.404 0.000 0.810 102 A HN 0.570 nan 8.150 nan 0.000 0.448 103 I N -0.421 120.227 120.570 0.130 0.000 2.163 103 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 103 I C 2.674 178.808 176.117 0.028 0.000 1.085 103 I CA 1.370 62.708 61.300 0.064 0.000 1.347 103 I CB -0.613 37.415 38.000 0.047 0.000 1.044 103 I HN 0.413 nan 8.210 nan 0.000 0.408 104 G N -0.145 108.680 108.800 0.040 0.000 2.394 104 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 104 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 104 G C 1.634 176.550 174.900 0.026 0.000 1.165 104 G CA 1.135 46.254 45.100 0.031 0.000 0.784 104 G HN 0.280 nan 8.290 nan 0.000 0.535 105 T N 1.644 116.210 114.554 0.020 0.000 2.652 105 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 105 T C 2.402 177.044 174.700 -0.096 0.000 1.039 105 T CA 1.054 63.141 62.100 -0.023 0.000 1.153 105 T CB -0.317 68.540 68.868 -0.017 0.000 0.863 105 T HN 0.119 nan 8.240 nan 0.000 0.428 106 L N 0.680 121.821 121.223 -0.136 0.000 2.131 106 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 106 L C 2.959 179.836 176.870 0.012 0.000 1.092 106 L CA 0.972 55.738 54.840 -0.124 0.000 0.759 106 L CB -0.597 41.424 42.059 -0.064 0.000 0.903 106 L HN 0.268 nan 8.230 nan 0.000 0.435 107 A N -0.069 122.756 122.820 0.009 0.000 1.969 107 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 107 A C 2.301 180.016 177.584 0.218 0.000 1.169 107 A CA 1.656 53.712 52.037 0.031 0.000 0.635 107 A CB -0.865 18.112 19.000 -0.037 0.000 0.810 107 A HN 0.441 nan 8.150 nan 0.000 0.445 108 G N -1.540 107.357 108.800 0.161 0.000 2.683 108 G HA2 0.203 4.163 3.960 -0.000 0.000 0.213 108 G HA3 0.203 4.163 3.960 -0.000 0.000 0.213 108 G C 1.240 176.315 174.900 0.292 0.000 1.142 108 G CA 0.983 46.208 45.100 0.208 0.000 0.793 108 G HN 0.281 nan 8.290 nan 0.000 0.534 109 V N 1.007 121.062 119.914 0.234 0.000 2.436 109 V HA 0.123 4.243 4.120 -0.000 0.000 0.240 109 V C 3.160 179.512 176.094 0.430 0.000 1.040 109 V CA 1.418 63.894 62.300 0.293 0.000 1.052 109 V CB -0.424 31.445 31.823 0.077 0.000 0.707 109 V HN 0.352 nan 8.190 nan 0.000 0.469 110 A N 1.822 124.829 122.820 0.311 0.000 1.903 110 A HA -0.339 3.980 4.320 -0.000 0.000 0.219 110 A C 2.133 179.883 177.584 0.276 0.000 1.191 110 A CA 2.781 55.015 52.037 0.328 0.000 0.638 110 A CB -0.684 18.506 19.000 0.318 0.000 0.823 110 A HN 0.757 nan 8.150 nan 0.000 0.451 111 K N -1.021 119.443 120.400 0.107 0.000 2.286 111 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 111 K C 1.279 177.690 176.600 -0.316 0.000 1.045 111 K CA 1.786 57.867 56.287 -0.344 0.000 0.935 111 K CB -0.549 31.542 32.500 -0.682 0.000 0.737 111 K HN 0.720 nan 8.250 nan 0.000 0.460 112 H N -1.085 117.987 119.070 0.004 0.000 2.539 112 H HA 0.137 4.693 4.556 -0.000 0.000 0.269 112 H C -0.390 174.701 175.328 -0.394 0.000 0.980 112 H CA 0.178 56.123 56.048 -0.172 0.000 1.152 112 H CB 0.111 29.747 29.762 -0.210 0.000 1.407 112 H HN 0.150 nan 8.280 nan 0.000 0.564 113 Y N 0.051 120.400 120.300 0.081 0.000 2.499 113 Y HA 0.154 4.704 4.550 -0.000 0.000 0.347 113 Y C 1.235 177.155 175.900 0.033 0.000 0.987 113 Y CA -0.968 57.168 58.100 0.059 0.000 1.044 113 Y CB 1.677 40.178 38.460 0.069 0.000 1.245 113 Y HN -0.196 nan 8.280 nan 0.000 0.461 114 E N 1.557 121.849 120.200 0.152 0.000 2.072 114 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 114 E C -0.075 176.597 176.600 0.121 0.000 0.982 114 E CA 1.151 57.609 56.400 0.097 0.000 0.803 114 E CB 0.115 29.851 29.700 0.060 0.000 0.755 114 E HN 0.561 nan 8.360 nan 0.000 0.453 115 R N 0.433 121.003 120.500 0.117 0.000 2.734 115 R HA 0.238 4.578 4.340 -0.000 0.000 0.268 115 R C -0.910 175.379 176.300 -0.019 0.000 1.785 115 R CA -0.424 55.700 56.100 0.039 0.000 1.461 115 R CB 0.720 30.949 30.300 -0.118 0.000 1.308 115 R HN -0.074 nan 8.270 nan 0.000 0.586 116 L N 1.528 122.798 121.223 0.079 0.000 2.360 116 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 116 L C 0.360 177.246 176.870 0.026 0.000 1.121 116 L CA 0.498 55.328 54.840 -0.016 0.000 0.845 116 L CB 0.996 43.052 42.059 -0.004 0.000 1.143 116 L HN 0.539 nan 8.230 nan 0.000 0.452 117 G N 4.214 113.005 108.800 -0.014 0.000 2.462 117 G HA2 0.616 4.576 3.960 -0.000 0.000 0.319 117 G HA3 0.616 4.576 3.960 -0.000 0.000 0.319 117 G C -1.471 173.510 174.900 0.134 0.000 1.171 117 G CA -0.541 44.610 45.100 0.084 0.000 0.920 117 G HN 0.569 nan 8.290 nan 0.000 0.499 118 V N 1.184 121.221 119.914 0.205 0.000 2.623 118 V HA 0.381 4.500 4.120 -0.000 0.000 0.304 118 V C -0.452 175.795 176.094 0.254 0.000 1.054 118 V CA -0.505 61.950 62.300 0.258 0.000 0.882 118 V CB 1.800 33.830 31.823 0.345 0.000 1.002 118 V HN 0.637 nan 8.190 nan 0.000 0.424 119 I N 4.209 124.901 120.570 0.203 0.000 2.328 119 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 119 I C -0.652 175.615 176.117 0.249 0.000 1.012 119 I CA -0.183 61.234 61.300 0.194 0.000 1.195 119 I CB 1.065 39.124 38.000 0.098 0.000 1.350 119 I HN 0.645 nan 8.210 nan 0.000 0.464 120 W N 8.112 129.466 121.300 0.091 0.000 2.295 120 W HA 0.232 4.892 4.660 -0.000 0.000 0.333 120 W C -1.189 175.402 176.519 0.120 0.000 0.990 120 W CA -0.701 56.707 57.345 0.104 0.000 1.453 120 W CB 0.969 30.475 29.460 0.076 0.000 1.263 120 W HN 0.419 nan 8.180 nan 0.000 0.380 121 Y N 5.763 126.033 120.300 -0.050 0.000 2.504 121 Y HA 0.189 4.739 4.550 -0.000 0.000 0.351 121 Y C -0.150 175.707 175.900 -0.072 0.000 0.988 121 Y CA 1.071 59.131 58.100 -0.067 0.000 1.239 121 Y CB 0.065 38.421 38.460 -0.172 0.000 1.128 121 Y HN 0.291 nan 8.280 nan 0.000 0.525 122 D N 2.413 122.821 120.400 0.015 0.000 2.653 122 D HA 0.332 4.972 4.640 -0.000 0.000 0.258 122 D C -0.359 175.938 176.300 -0.004 0.000 1.252 122 D CA -0.032 54.018 54.000 0.082 0.000 0.777 122 D CB 1.840 42.812 40.800 0.288 0.000 1.339 122 D HN 0.454 nan 8.370 nan 0.000 0.422 123 A N 0.650 123.428 122.820 -0.070 0.000 2.132 123 A HA 0.161 4.481 4.320 -0.000 0.000 0.213 123 A C 0.298 177.659 177.584 -0.371 0.000 1.154 123 A CA 0.987 52.860 52.037 -0.274 0.000 0.753 123 A CB -0.266 18.481 19.000 -0.421 0.000 0.826 123 A HN 0.533 nan 8.150 nan 0.000 0.469 124 H N -3.531 115.588 119.070 0.081 0.000 2.737 124 H HA 0.561 5.117 4.556 -0.000 0.000 0.358 124 H C 1.379 176.764 175.328 0.095 0.000 1.187 124 H CA -0.101 55.984 56.048 0.061 0.000 1.221 124 H CB 1.417 31.199 29.762 0.034 0.000 1.799 124 H HN 0.032 nan 8.280 nan 0.000 0.568 125 G N -0.960 107.913 108.800 0.122 0.000 2.595 125 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.213 125 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.213 125 G C -0.300 174.465 174.900 -0.225 0.000 1.141 125 G CA 0.138 45.207 45.100 -0.051 0.000 0.806 125 G HN 0.779 nan 8.290 nan 0.000 0.530 126 D N -0.672 119.649 120.400 -0.130 0.000 2.751 126 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 126 D C 1.218 177.278 176.300 -0.399 0.000 1.149 126 D CA 1.174 55.042 54.000 -0.220 0.000 0.682 126 D CB -1.600 39.152 40.800 -0.079 0.000 1.068 126 D HN 0.597 nan 8.370 nan 0.000 0.429 127 V N -2.811 116.838 119.914 -0.442 0.000 2.940 127 V HA 0.323 4.443 4.120 -0.000 0.000 0.366 127 V C 0.626 176.332 176.094 -0.647 0.000 1.353 127 V CA -0.812 61.062 62.300 -0.709 0.000 1.232 127 V CB 0.554 31.790 31.823 -0.978 0.000 1.278 127 V HN -0.051 nan 8.190 nan 0.000 0.546 128 N N 2.266 120.748 118.700 -0.363 0.000 2.476 128 N HA 0.658 5.398 4.740 -0.000 0.000 0.275 128 N C 0.369 175.777 175.510 -0.170 0.000 1.190 128 N CA 0.508 53.419 53.050 -0.232 0.000 0.977 128 N CB 2.099 40.503 38.487 -0.139 0.000 1.200 128 N HN 0.764 nan 8.380 nan 0.000 0.515 129 T N -3.544 110.957 114.554 -0.089 0.000 2.858 129 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 129 T C 1.008 175.709 174.700 0.001 0.000 1.052 129 T CA -0.558 61.531 62.100 -0.019 0.000 1.009 129 T CB 1.059 69.945 68.868 0.030 0.000 1.241 129 T HN 0.299 nan 8.240 nan 0.000 0.542 130 A N -0.073 122.765 122.820 0.030 0.000 2.019 130 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 130 A C 1.993 179.592 177.584 0.025 0.000 1.164 130 A CA 1.614 53.670 52.037 0.031 0.000 0.644 130 A CB -1.019 18.015 19.000 0.058 0.000 0.805 130 A HN 0.867 nan 8.150 nan 0.000 0.449 131 E N -0.724 119.492 120.200 0.028 0.000 2.076 131 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 131 E C 2.248 178.855 176.600 0.012 0.000 0.979 131 E CA 1.713 58.127 56.400 0.023 0.000 0.807 131 E CB -0.294 29.425 29.700 0.032 0.000 0.761 131 E HN 0.761 nan 8.360 nan 0.000 0.454 132 T N -2.512 112.043 114.554 0.002 0.000 3.057 132 T HA 0.114 4.464 4.350 -0.000 0.000 0.254 132 T C 1.194 175.882 174.700 -0.020 0.000 1.094 132 T CA 0.009 62.103 62.100 -0.011 0.000 1.088 132 T CB 0.071 68.924 68.868 -0.025 0.000 0.934 132 T HN -0.015 nan 8.240 nan 0.000 0.497 133 S N 3.565 119.253 115.700 -0.020 0.000 2.525 133 S HA 0.211 4.681 4.470 -0.000 0.000 0.285 133 S C -1.091 173.505 174.600 -0.005 0.000 1.283 133 S CA -1.118 57.070 58.200 -0.019 0.000 1.072 133 S CB 0.834 64.026 63.200 -0.014 0.000 0.867 133 S HN 0.316 nan 8.310 nan 0.000 0.492 134 P HA 0.135 nan 4.420 nan 0.000 0.261 134 P C 0.559 177.865 177.300 0.011 0.000 1.268 134 P CA 0.106 63.209 63.100 0.004 0.000 0.833 134 P CB 0.263 31.966 31.700 0.005 0.000 1.231 135 S N -2.240 113.468 115.700 0.014 0.000 2.619 135 S HA 0.393 4.863 4.470 -0.000 0.000 0.238 135 S C 1.650 176.260 174.600 0.018 0.000 1.068 135 S CA 0.705 58.917 58.200 0.021 0.000 0.926 135 S CB -0.551 62.673 63.200 0.039 0.000 0.864 135 S HN 0.200 nan 8.310 nan 0.000 0.493 136 G N 2.085 110.895 108.800 0.017 0.000 2.179 136 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 136 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 136 G C -0.350 174.562 174.900 0.019 0.000 0.977 136 G CA 0.001 45.108 45.100 0.012 0.000 0.641 136 G HN 0.506 nan 8.290 nan 0.000 0.533 137 N N 0.581 119.310 118.700 0.048 0.000 2.401 137 N HA 0.383 5.123 4.740 -0.000 0.000 0.255 137 N C 1.712 177.306 175.510 0.140 0.000 1.110 137 N CA -0.264 52.841 53.050 0.092 0.000 0.949 137 N CB 0.788 39.369 38.487 0.157 0.000 1.110 137 N HN 0.266 nan 8.380 nan 0.000 0.490 138 I N 1.276 121.899 120.570 0.089 0.000 2.530 138 I HA -0.284 3.886 4.170 -0.000 0.000 0.257 138 I C 1.890 178.090 176.117 0.138 0.000 1.179 138 I CA 1.024 62.370 61.300 0.078 0.000 1.440 138 I CB -0.319 37.705 38.000 0.039 0.000 1.087 138 I HN 0.669 nan 8.210 nan 0.000 0.440 139 H N -0.598 118.478 119.070 0.010 0.000 2.561 139 H HA 0.049 4.605 4.556 -0.000 0.000 0.278 139 H C 1.842 177.183 175.328 0.023 0.000 1.014 139 H CA 0.705 56.780 56.048 0.046 0.000 1.211 139 H CB -0.208 29.588 29.762 0.056 0.000 1.365 139 H HN 0.236 nan 8.280 nan 0.000 0.594 140 G N 0.049 108.777 108.800 -0.120 0.000 3.337 140 G HA2 0.191 4.151 3.960 -0.000 0.000 0.246 140 G HA3 0.191 4.151 3.960 -0.000 0.000 0.246 140 G C 0.832 175.641 174.900 -0.152 0.000 1.131 140 G CA -0.238 44.719 45.100 -0.238 0.000 0.773 140 G HN 0.446 nan 8.290 nan 0.000 0.544 141 M N 0.255 119.797 119.600 -0.096 0.000 2.260 141 M HA 0.174 4.654 4.480 -0.000 0.000 0.326 141 M C -1.083 175.150 176.300 -0.111 0.000 0.930 141 M CA -0.364 54.866 55.300 -0.117 0.000 1.051 141 M CB 0.930 33.494 32.600 -0.059 0.000 1.748 141 M HN -0.087 nan 8.290 nan 0.000 0.606 142 P HA -0.195 nan 4.420 nan 0.000 0.216 142 P C 1.526 178.758 177.300 -0.112 0.000 1.150 142 P CA 1.245 64.347 63.100 0.004 0.000 0.843 142 P CB 0.149 31.946 31.700 0.161 0.000 0.787 143 L N 0.033 121.008 121.223 -0.413 0.000 2.072 143 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 143 L C 2.624 179.300 176.870 -0.323 0.000 1.079 143 L CA 1.898 56.342 54.840 -0.661 0.000 0.752 143 L CB -1.694 39.598 42.059 -1.278 0.000 0.906 143 L HN -0.087 nan 8.230 nan 0.000 0.436 144 A N -0.460 122.155 122.820 -0.342 0.000 1.877 144 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 144 A C 2.455 180.080 177.584 0.069 0.000 1.186 144 A CA 1.833 53.751 52.037 -0.197 0.000 0.620 144 A CB -1.191 17.531 19.000 -0.463 0.000 0.822 144 A HN 0.534 nan 8.150 nan 0.000 0.443 145 A N -0.484 122.325 122.820 -0.018 0.000 1.908 145 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 145 A C 2.414 179.994 177.584 -0.006 0.000 1.181 145 A CA 2.195 54.236 52.037 0.006 0.000 0.627 145 A CB -0.916 18.079 19.000 -0.008 0.000 0.818 145 A HN 0.461 nan 8.150 nan 0.000 0.445 146 S N -0.485 115.207 115.700 -0.013 0.000 2.423 146 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 146 S C 1.480 176.093 174.600 0.022 0.000 1.014 146 S CA 0.926 59.119 58.200 -0.012 0.000 0.965 146 S CB -0.288 62.917 63.200 0.009 0.000 0.785 146 S HN 0.495 nan 8.310 nan 0.000 0.495 147 L N 0.568 121.851 121.223 0.100 0.000 2.599 147 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 147 L C 1.581 178.504 176.870 0.088 0.000 1.141 147 L CA 0.390 55.358 54.840 0.214 0.000 0.877 147 L CB -0.280 42.048 42.059 0.449 0.000 1.009 147 L HN 0.508 nan 8.230 nan 0.000 0.447 148 G N -0.331 108.431 108.800 -0.064 0.000 2.141 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.231 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.231 148 G C -0.095 174.464 174.900 -0.569 0.000 0.984 148 G CA -0.524 44.379 45.100 -0.329 0.000 0.660 148 G HN 0.184 nan 8.290 nan 0.000 0.525 149 F N 0.775 120.755 119.950 0.051 0.000 2.375 149 F HA 0.666 5.193 4.527 -0.000 0.000 0.361 149 F C 0.918 176.730 175.800 0.020 0.000 1.117 149 F CA 0.336 58.380 58.000 0.074 0.000 1.037 149 F CB 1.816 40.953 39.000 0.228 0.000 1.192 149 F HN 0.684 nan 8.300 nan 0.000 0.452 150 G N 1.274 110.148 108.800 0.123 0.000 2.340 150 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.282 150 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.282 150 G C -1.694 173.243 174.900 0.061 0.000 1.312 150 G CA -1.234 43.921 45.100 0.092 0.000 0.942 150 G HN 0.680 nan 8.290 nan 0.000 0.495 151 H N 2.861 121.931 119.070 0.000 0.000 2.964 151 H HA 0.195 4.751 4.556 -0.000 0.000 0.328 151 H C -0.827 174.488 175.328 -0.021 0.000 1.030 151 H CA -0.204 55.839 56.048 -0.008 0.000 1.445 151 H CB 1.708 31.466 29.762 -0.006 0.000 1.449 151 H HN 0.219 nan 8.280 nan 0.000 0.581 152 P HA -0.175 nan 4.420 nan 0.000 0.218 152 P C 1.054 178.409 177.300 0.093 0.000 1.146 152 P CA 1.609 64.669 63.100 -0.067 0.000 0.813 152 P CB 0.028 31.630 31.700 -0.163 0.000 0.778 153 A N -0.555 122.500 122.820 0.392 0.000 2.070 153 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 153 A C 2.305 179.954 177.584 0.108 0.000 1.159 153 A CA 1.195 53.378 52.037 0.244 0.000 0.656 153 A CB -1.183 17.927 19.000 0.183 0.000 0.800 153 A HN 0.207 nan 8.150 nan 0.000 0.453 154 L N -1.387 119.906 121.223 0.117 0.000 2.388 154 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 154 L C 2.710 179.579 176.870 -0.001 0.000 1.061 154 L CA 1.219 56.084 54.840 0.041 0.000 0.834 154 L CB -0.463 41.621 42.059 0.042 0.000 1.029 154 L HN 0.505 nan 8.230 nan 0.000 0.473 155 T N -3.539 111.011 114.554 -0.006 0.000 2.995 155 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 155 T C 1.550 176.189 174.700 -0.101 0.000 1.091 155 T CA 0.595 62.657 62.100 -0.064 0.000 1.128 155 T CB -0.010 68.811 68.868 -0.079 0.000 0.891 155 T HN 0.119 nan 8.240 nan 0.000 0.492 156 Q N 0.560 120.319 119.800 -0.068 0.000 2.220 156 Q HA 0.349 4.689 4.340 -0.000 0.000 0.205 156 Q C 0.341 176.294 176.000 -0.078 0.000 0.865 156 Q CA -0.239 55.518 55.803 -0.076 0.000 0.960 156 Q CB 0.090 28.806 28.738 -0.035 0.000 1.097 156 Q HN 0.529 nan 8.270 nan 0.000 0.493 157 I N 1.053 121.569 120.570 -0.088 0.000 2.752 157 I HA -0.043 4.127 4.170 -0.000 0.000 0.289 157 I C 1.435 177.492 176.117 -0.100 0.000 1.197 157 I CA 1.406 62.666 61.300 -0.066 0.000 1.432 157 I CB -0.270 37.697 38.000 -0.055 0.000 1.359 157 I HN 0.477 nan 8.210 nan 0.000 0.571 158 G N 4.792 113.595 108.800 0.005 0.000 2.176 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.253 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.253 158 G C 0.979 176.015 174.900 0.225 0.000 0.979 158 G CA 0.238 45.409 45.100 0.119 0.000 0.641 158 G HN 1.677 nan 8.290 nan 0.000 0.530 159 G N -1.586 107.281 108.800 0.112 0.000 2.176 159 G HA2 0.172 4.132 3.960 -0.000 0.000 0.252 159 G HA3 0.172 4.132 3.960 -0.000 0.000 0.252 159 G C 0.190 175.224 174.900 0.224 0.000 1.024 159 G CA 1.404 46.583 45.100 0.131 0.000 0.755 159 G HN 2.505 nan 8.290 nan 0.000 0.507 160 Y N -2.437 117.855 120.300 -0.013 0.000 2.677 160 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 160 Y C -0.405 175.483 175.900 -0.019 0.000 1.196 160 Y CA -1.210 56.878 58.100 -0.019 0.000 1.059 160 Y CB 0.840 39.288 38.460 -0.020 0.000 1.315 160 Y HN 1.189 nan 8.280 nan 0.000 0.455 161 S N 0.881 116.606 115.700 0.042 0.000 2.558 161 S HA 0.736 5.206 4.470 -0.000 0.000 0.277 161 S C -3.271 171.334 174.600 0.007 0.000 1.143 161 S CA -1.004 57.154 58.200 -0.071 0.000 0.865 161 S CB 1.304 64.430 63.200 -0.123 0.000 1.102 161 S HN 0.926 nan 8.310 nan 0.000 0.454 162 P HA 0.610 nan 4.420 nan 0.000 0.281 162 P C -0.128 177.187 177.300 0.025 0.000 1.281 162 P CA -0.567 62.507 63.100 -0.043 0.000 0.811 162 P CB 0.961 32.639 31.700 -0.037 0.000 1.154 163 K N -0.603 119.792 120.400 -0.008 0.000 2.186 163 K HA 0.210 4.530 4.320 -0.000 0.000 0.202 163 K C 1.006 177.695 176.600 0.149 0.000 1.052 163 K CA 0.889 57.226 56.287 0.083 0.000 0.965 163 K CB -0.351 32.151 32.500 0.003 0.000 0.746 163 K HN 0.555 nan 8.250 nan 0.000 0.457 164 I N -3.532 117.110 120.570 0.119 0.000 3.191 164 I HA 0.424 4.594 4.170 -0.000 0.000 0.313 164 I C -1.271 174.923 176.117 0.128 0.000 1.193 164 I CA -1.339 60.053 61.300 0.153 0.000 0.968 164 I CB 2.350 40.444 38.000 0.157 0.000 1.262 164 I HN -0.319 nan 8.210 nan 0.000 0.456 165 K N 1.981 122.456 120.400 0.126 0.000 2.164 165 K HA 0.446 4.766 4.320 -0.000 0.000 0.258 165 K C -2.170 174.428 176.600 -0.004 0.000 0.951 165 K CA -1.498 54.793 56.287 0.006 0.000 0.844 165 K CB 2.024 34.417 32.500 -0.178 0.000 1.099 165 K HN 0.289 nan 8.250 nan 0.000 0.435 166 P HA -0.259 nan 4.420 nan 0.000 0.216 166 P C 0.783 178.091 177.300 0.013 0.000 1.150 166 P CA 1.260 64.365 63.100 0.008 0.000 0.843 166 P CB 0.197 31.870 31.700 -0.045 0.000 0.787 167 E N -0.744 119.413 120.200 -0.071 0.000 2.478 167 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 167 E C 0.592 177.301 176.600 0.182 0.000 1.046 167 E CA 1.138 57.543 56.400 0.007 0.000 0.870 167 E CB -1.063 28.559 29.700 -0.129 0.000 0.818 167 E HN 0.520 nan 8.360 nan 0.000 0.527 168 H N -0.093 119.074 119.070 0.161 0.000 2.542 168 H HA 0.313 4.869 4.556 -0.000 0.000 0.283 168 H C -0.396 175.056 175.328 0.206 0.000 1.059 168 H CA -0.596 55.551 56.048 0.166 0.000 1.162 168 H CB 1.151 30.971 29.762 0.097 0.000 1.539 168 H HN -0.089 nan 8.280 nan 0.000 0.543 169 V N 1.941 122.035 119.914 0.300 0.000 2.513 169 V HA 0.264 4.383 4.120 -0.000 0.000 0.299 169 V C -0.240 175.964 176.094 0.182 0.000 1.035 169 V CA -0.789 61.642 62.300 0.218 0.000 0.889 169 V CB 2.343 34.241 31.823 0.126 0.000 0.988 169 V HN -0.049 nan 8.190 nan 0.000 0.440 170 V N 6.060 126.086 119.914 0.187 0.000 2.482 170 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 170 V C -0.384 175.827 176.094 0.195 0.000 1.026 170 V CA -0.449 61.942 62.300 0.152 0.000 0.856 170 V CB 1.729 33.657 31.823 0.174 0.000 1.001 170 V HN 0.642 nan 8.190 nan 0.000 0.424 171 L N 6.008 127.325 121.223 0.157 0.000 2.289 171 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 171 L C -0.628 176.350 176.870 0.180 0.000 1.049 171 L CA -0.217 54.730 54.840 0.178 0.000 0.804 171 L CB 1.413 43.527 42.059 0.091 0.000 1.195 171 L HN 0.497 nan 8.230 nan 0.000 0.428 172 I N 2.094 122.736 120.570 0.120 0.000 2.569 172 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 172 I C 0.653 176.654 176.117 -0.192 0.000 1.088 172 I CA -0.400 60.894 61.300 -0.010 0.000 1.047 172 I CB 1.969 39.917 38.000 -0.086 0.000 1.237 172 I HN 0.777 nan 8.210 nan 0.000 0.421 173 G N 4.013 112.714 108.800 -0.164 0.000 2.157 173 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 173 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 173 G C 0.081 174.912 174.900 -0.115 0.000 0.982 173 G CA -0.281 44.694 45.100 -0.209 0.000 0.650 173 G HN 0.444 nan 8.290 nan 0.000 0.527 174 V N 1.319 121.204 119.914 -0.050 0.000 2.673 174 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 174 V C 1.442 177.508 176.094 -0.048 0.000 1.046 174 V CA 1.410 63.688 62.300 -0.037 0.000 1.126 174 V CB 1.091 32.914 31.823 0.000 0.000 0.934 174 V HN 0.742 nan 8.190 nan 0.000 0.487 175 R N 1.648 122.101 120.500 -0.077 0.000 2.468 175 R HA 0.265 4.605 4.340 -0.000 0.000 0.352 175 R C -0.008 176.251 176.300 -0.068 0.000 0.858 175 R CA 0.020 56.083 56.100 -0.062 0.000 1.108 175 R CB 0.424 30.686 30.300 -0.063 0.000 1.741 175 R HN 0.532 nan 8.270 nan 0.000 0.504 176 S N 1.460 117.112 115.700 -0.080 0.000 2.423 176 S HA 0.469 4.939 4.470 -0.000 0.000 0.213 176 S C -1.224 173.397 174.600 0.035 0.000 1.131 176 S CA -0.578 57.605 58.200 -0.029 0.000 1.155 176 S CB 0.470 63.637 63.200 -0.055 0.000 1.202 176 S HN 0.277 nan 8.310 nan 0.000 0.441 177 L N 3.337 124.572 121.223 0.020 0.000 2.365 177 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 177 L C -0.234 176.642 176.870 0.009 0.000 1.000 177 L CA -1.009 53.841 54.840 0.016 0.000 0.819 177 L CB 1.721 43.776 42.059 -0.006 0.000 1.284 177 L HN 0.503 nan 8.230 nan 0.000 0.418 178 D N 1.627 122.028 120.400 0.001 0.000 2.344 178 D HA 0.033 4.672 4.640 -0.000 0.000 0.244 178 D C 0.797 177.090 176.300 -0.011 0.000 1.134 178 D CA -0.346 53.651 54.000 -0.005 0.000 0.930 178 D CB 1.488 42.280 40.800 -0.014 0.000 1.175 178 D HN 0.481 nan 8.370 nan 0.000 0.437 179 E N 1.286 121.481 120.200 -0.008 0.000 2.070 179 E HA -0.152 4.197 4.350 -0.000 0.000 0.197 179 E C 1.978 178.573 176.600 -0.008 0.000 1.004 179 E CA 1.110 57.505 56.400 -0.009 0.000 0.805 179 E CB -0.487 29.209 29.700 -0.007 0.000 0.744 179 E HN 0.708 nan 8.360 nan 0.000 0.451 180 G N 1.229 110.024 108.800 -0.009 0.000 2.442 180 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 180 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 180 G C 1.443 176.347 174.900 0.007 0.000 1.141 180 G CA 0.846 45.944 45.100 -0.002 0.000 0.763 180 G HN 0.313 nan 8.290 nan 0.000 0.554 181 E N 0.317 120.501 120.200 -0.027 0.000 2.106 181 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 181 E C 2.491 179.101 176.600 0.016 0.000 0.984 181 E CA 0.728 57.102 56.400 -0.043 0.000 0.806 181 E CB -0.067 29.580 29.700 -0.089 0.000 0.750 181 E HN 0.380 nan 8.360 nan 0.000 0.458 182 K N 1.091 121.491 120.400 0.001 0.000 2.097 182 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 182 K C 2.198 178.798 176.600 -0.001 0.000 1.049 182 K CA 1.023 57.307 56.287 -0.005 0.000 0.933 182 K CB -0.046 32.444 32.500 -0.016 0.000 0.717 182 K HN -0.043 nan 8.250 nan 0.000 0.442 183 K N 0.575 120.979 120.400 0.007 0.000 2.025 183 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 183 K C 2.038 178.633 176.600 -0.009 0.000 1.049 183 K CA 1.106 57.388 56.287 -0.009 0.000 0.933 183 K CB -0.174 32.322 32.500 -0.006 0.000 0.714 183 K HN 0.008 nan 8.250 nan 0.000 0.438 184 F N 1.919 121.786 119.950 -0.139 0.000 2.069 184 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 184 F C 1.859 177.541 175.800 -0.196 0.000 1.113 184 F CA 1.651 59.531 58.000 -0.200 0.000 1.214 184 F CB -0.212 38.655 39.000 -0.220 0.000 0.978 184 F HN -0.022 nan 8.300 nan 0.000 0.474 185 I N 0.053 120.716 120.570 0.155 0.000 2.163 185 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 185 I C 2.641 178.707 176.117 -0.084 0.000 1.085 185 I CA 1.489 62.813 61.300 0.039 0.000 1.347 185 I CB -0.519 37.496 38.000 0.025 0.000 1.044 185 I HN 0.104 nan 8.210 nan 0.000 0.408 186 R N 0.561 121.014 120.500 -0.080 0.000 2.073 186 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 186 R C 2.193 178.413 176.300 -0.134 0.000 1.134 186 R CA 1.676 57.719 56.100 -0.096 0.000 0.952 186 R CB -0.275 29.980 30.300 -0.075 0.000 0.850 186 R HN 0.498 nan 8.270 nan 0.000 0.433 187 E N 0.129 120.220 120.200 -0.181 0.000 2.112 187 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 187 E C 1.630 178.052 176.600 -0.296 0.000 0.979 187 E CA 0.614 56.882 56.400 -0.221 0.000 0.814 187 E CB 0.177 29.738 29.700 -0.232 0.000 0.762 187 E HN 0.094 nan 8.360 nan 0.000 0.460 188 K N -0.022 120.109 120.400 -0.447 0.000 2.486 188 K HA 0.036 4.355 4.320 -0.000 0.000 0.194 188 K C 1.009 177.464 176.600 -0.241 0.000 1.033 188 K CA 0.709 56.721 56.287 -0.458 0.000 1.004 188 K CB 0.120 32.160 32.500 -0.766 0.000 0.798 188 K HN 0.260 nan 8.250 nan 0.000 0.495 189 G N 2.421 111.110 108.800 -0.185 0.000 2.295 189 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 189 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 189 G C -0.005 174.846 174.900 -0.082 0.000 1.055 189 G CA -0.020 45.012 45.100 -0.112 0.000 0.922 189 G HN 0.301 nan 8.290 nan 0.000 0.503 190 I N -0.059 120.459 120.570 -0.086 0.000 2.441 190 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 190 I C 1.047 177.115 176.117 -0.083 0.000 1.049 190 I CA -0.401 60.869 61.300 -0.049 0.000 1.381 190 I CB 1.095 39.083 38.000 -0.020 0.000 1.409 190 I HN 0.095 nan 8.210 nan 0.000 0.523 191 K N 7.153 127.492 120.400 -0.102 0.000 2.412 191 K HA 0.437 4.757 4.320 -0.000 0.000 0.281 191 K C -0.863 175.632 176.600 -0.173 0.000 1.027 191 K CA -0.036 56.118 56.287 -0.221 0.000 0.989 191 K CB 0.708 32.979 32.500 -0.382 0.000 0.935 191 K HN 0.565 nan 8.250 nan 0.000 0.475 192 I N 3.831 124.235 120.570 -0.277 0.000 2.692 192 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 192 I C -1.918 174.003 176.117 -0.326 0.000 1.200 192 I CA -0.878 60.314 61.300 -0.180 0.000 1.036 192 I CB 1.367 39.309 38.000 -0.096 0.000 1.258 192 I HN 0.640 nan 8.210 nan 0.000 0.421 193 Y N 5.728 126.003 120.300 -0.042 0.000 2.447 193 Y HA 0.337 4.887 4.550 -0.000 0.000 0.325 193 Y C 0.775 176.650 175.900 -0.041 0.000 0.976 193 Y CA -0.549 57.526 58.100 -0.040 0.000 1.280 193 Y CB 1.666 40.095 38.460 -0.052 0.000 1.104 193 Y HN 0.599 nan 8.280 nan 0.000 0.486 194 T N -1.272 113.335 114.554 0.088 0.000 2.732 194 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 194 T C 1.478 176.215 174.700 0.062 0.000 0.993 194 T CA -0.756 61.376 62.100 0.053 0.000 0.966 194 T CB 0.683 69.575 68.868 0.040 0.000 1.047 194 T HN 0.486 nan 8.240 nan 0.000 0.527 195 M N 0.048 119.667 119.600 0.032 0.000 2.267 195 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 195 M C 2.044 178.375 176.300 0.052 0.000 1.063 195 M CA 1.635 56.947 55.300 0.020 0.000 1.090 195 M CB -1.923 30.679 32.600 0.003 0.000 1.392 195 M HN 0.966 nan 8.290 nan 0.000 0.422 196 H N 0.573 119.642 119.070 -0.002 0.000 2.321 196 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 196 H C 1.737 177.077 175.328 0.019 0.000 1.087 196 H CA 2.386 58.435 56.048 0.002 0.000 1.319 196 H CB 0.150 29.909 29.762 -0.005 0.000 1.379 196 H HN 0.288 nan 8.280 nan 0.000 0.501 197 E N -0.288 119.924 120.200 0.020 0.000 2.072 197 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 197 E C 2.507 179.103 176.600 -0.006 0.000 0.985 197 E CA 1.213 57.621 56.400 0.014 0.000 0.801 197 E CB -0.210 29.614 29.700 0.208 0.000 0.750 197 E HN 0.321 nan 8.360 nan 0.000 0.452 198 V N 1.531 121.447 119.914 0.004 0.000 2.343 198 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 198 V C 1.621 177.678 176.094 -0.061 0.000 1.051 198 V CA 1.969 64.246 62.300 -0.039 0.000 1.036 198 V CB -0.448 31.346 31.823 -0.049 0.000 0.654 198 V HN 0.229 nan 8.190 nan 0.000 0.451 199 D N -0.439 119.914 120.400 -0.077 0.000 2.117 199 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 199 D C 2.357 178.586 176.300 -0.119 0.000 0.982 199 D CA 1.230 55.180 54.000 -0.084 0.000 0.828 199 D CB -0.126 40.631 40.800 -0.071 0.000 0.967 199 D HN 0.318 nan 8.370 nan 0.000 0.464 200 R N 0.048 120.422 120.500 -0.210 0.000 2.062 200 R HA 0.035 4.374 4.340 -0.000 0.000 0.229 200 R C 2.336 178.573 176.300 -0.105 0.000 1.128 200 R CA 0.698 56.674 56.100 -0.207 0.000 0.960 200 R CB 0.019 30.089 30.300 -0.384 0.000 0.855 200 R HN 0.150 nan 8.270 nan 0.000 0.432 201 L N -1.034 120.144 121.223 -0.076 0.000 2.253 201 L HA 0.295 4.634 4.340 -0.000 0.000 0.205 201 L C 0.766 177.612 176.870 -0.040 0.000 1.078 201 L CA 0.365 55.184 54.840 -0.036 0.000 0.805 201 L CB 0.000 42.060 42.059 0.001 0.000 0.963 201 L HN 0.455 nan 8.230 nan 0.000 0.459 202 G N -0.169 108.600 108.800 -0.051 0.000 2.784 202 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 202 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 202 G C -0.095 174.766 174.900 -0.065 0.000 1.156 202 G CA -0.113 44.959 45.100 -0.048 0.000 0.757 202 G HN -0.015 nan 8.290 nan 0.000 0.642 203 M N 1.441 121.006 119.600 -0.058 0.000 2.149 203 M HA -0.035 4.445 4.480 -0.000 0.000 0.261 203 M C 2.566 178.820 176.300 -0.077 0.000 1.064 203 M CA 3.341 58.598 55.300 -0.072 0.000 1.102 203 M CB -0.898 31.680 32.600 -0.036 0.000 1.369 203 M HN 0.800 nan 8.290 nan 0.000 0.408 204 T N -0.347 114.176 114.554 -0.053 0.000 2.684 204 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 204 T C 1.824 176.488 174.700 -0.059 0.000 1.036 204 T CA 1.922 63.995 62.100 -0.045 0.000 1.148 204 T CB -0.373 68.479 68.868 -0.027 0.000 0.863 204 T HN 0.441 nan 8.240 nan 0.000 0.436 205 R N 0.817 121.281 120.500 -0.061 0.000 2.092 205 R HA -0.011 4.328 4.340 -0.000 0.000 0.231 205 R C 2.231 178.458 176.300 -0.121 0.000 1.119 205 R CA 1.020 57.086 56.100 -0.057 0.000 0.970 205 R CB -0.828 29.453 30.300 -0.030 0.000 0.864 205 R HN 0.222 nan 8.270 nan 0.000 0.440 206 V N 0.637 120.417 119.914 -0.224 0.000 2.343 206 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 206 V C 2.259 178.089 176.094 -0.441 0.000 1.051 206 V CA 1.701 63.674 62.300 -0.546 0.000 1.036 206 V CB -0.372 31.093 31.823 -0.596 0.000 0.654 206 V HN 0.359 nan 8.190 nan 0.000 0.451 207 M N -0.801 118.664 119.600 -0.224 0.000 2.200 207 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 207 M C 2.109 178.368 176.300 -0.068 0.000 1.066 207 M CA 1.366 56.592 55.300 -0.123 0.000 1.127 207 M CB -1.162 31.397 32.600 -0.069 0.000 1.379 207 M HN 0.423 nan 8.290 nan 0.000 0.420 208 E N 0.302 120.468 120.200 -0.056 0.000 2.031 208 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 208 E C 1.984 178.593 176.600 0.016 0.000 0.994 208 E CA 1.286 57.678 56.400 -0.012 0.000 0.800 208 E CB -0.073 29.623 29.700 -0.007 0.000 0.752 208 E HN 0.561 nan 8.360 nan 0.000 0.447 209 E N -0.047 120.158 120.200 0.009 0.000 2.077 209 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 209 E C 2.176 178.850 176.600 0.123 0.000 0.989 209 E CA 1.420 57.867 56.400 0.079 0.000 0.800 209 E CB -0.062 29.711 29.700 0.120 0.000 0.746 209 E HN 0.176 nan 8.360 nan 0.000 0.452 210 T N 1.274 115.857 114.554 0.049 0.000 2.737 210 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 210 T C 1.987 176.778 174.700 0.151 0.000 1.038 210 T CA 0.892 63.055 62.100 0.105 0.000 1.144 210 T CB -0.158 68.714 68.868 0.008 0.000 0.866 210 T HN 0.102 nan 8.240 nan 0.000 0.434 211 I N 1.262 121.884 120.570 0.086 0.000 2.226 211 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 211 I C 2.869 179.046 176.117 0.100 0.000 1.100 211 I CA 1.055 62.403 61.300 0.080 0.000 1.374 211 I CB -0.438 37.588 38.000 0.042 0.000 1.057 211 I HN 0.187 nan 8.210 nan 0.000 0.413 212 A N 0.123 123.009 122.820 0.110 0.000 1.898 212 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 212 A C 2.283 179.956 177.584 0.148 0.000 1.181 212 A CA 1.396 53.498 52.037 0.108 0.000 0.620 212 A CB -0.957 18.103 19.000 0.100 0.000 0.819 212 A HN 0.500 nan 8.150 nan 0.000 0.442 213 Y N 0.589 120.927 120.300 0.064 0.000 2.089 213 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 213 Y C 2.025 177.967 175.900 0.070 0.000 1.139 213 Y CA 2.094 60.239 58.100 0.076 0.000 1.123 213 Y CB -0.329 38.193 38.460 0.104 0.000 0.980 213 Y HN 0.205 nan 8.280 nan 0.000 0.493 214 L N 0.349 121.707 121.223 0.224 0.000 2.056 214 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 214 L C 2.600 179.463 176.870 -0.011 0.000 1.078 214 L CA 1.813 56.703 54.840 0.084 0.000 0.749 214 L CB -0.655 41.500 42.059 0.159 0.000 0.901 214 L HN 0.180 nan 8.230 nan 0.000 0.433 215 K N 0.531 120.947 120.400 0.026 0.000 2.152 215 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 215 K C 1.928 178.516 176.600 -0.019 0.000 1.048 215 K CA 1.497 57.790 56.287 0.009 0.000 0.933 215 K CB 0.024 32.542 32.500 0.030 0.000 0.721 215 K HN 0.279 nan 8.250 nan 0.000 0.447 216 E N 0.418 120.595 120.200 -0.039 0.000 2.482 216 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 216 E C 0.756 177.302 176.600 -0.090 0.000 1.047 216 E CA 0.373 56.740 56.400 -0.054 0.000 0.869 216 E CB 0.297 29.966 29.700 -0.052 0.000 0.836 216 E HN 0.342 nan 8.360 nan 0.000 0.520 217 R N -0.562 119.856 120.500 -0.136 0.000 2.494 217 R HA 0.109 4.449 4.340 -0.000 0.000 0.400 217 R C -0.391 175.740 176.300 -0.280 0.000 0.856 217 R CA -0.027 55.978 56.100 -0.158 0.000 1.112 217 R CB 0.119 30.332 30.300 -0.144 0.000 1.697 217 R HN -0.015 nan 8.270 nan 0.000 0.544 218 T N -1.667 112.756 114.554 -0.217 0.000 2.901 218 T HA 0.343 4.693 4.350 -0.000 0.000 0.293 218 T C -0.240 174.416 174.700 -0.072 0.000 1.084 218 T CA -0.433 61.528 62.100 -0.232 0.000 1.008 218 T CB 2.093 70.834 68.868 -0.211 0.000 1.170 218 T HN 0.111 nan 8.240 nan 0.000 0.509 219 D N -1.302 119.099 120.400 0.001 0.000 2.479 219 D HA 0.375 5.015 4.640 -0.000 0.000 0.218 219 D C 0.589 177.022 176.300 0.222 0.000 1.177 219 D CA -0.279 53.791 54.000 0.116 0.000 0.830 219 D CB 0.233 41.123 40.800 0.151 0.000 1.014 219 D HN 1.066 nan 8.370 nan 0.000 0.503 220 G N -0.677 108.139 108.800 0.026 0.000 2.596 220 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 220 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 220 G C -1.976 172.776 174.900 -0.247 0.000 1.513 220 G CA -0.640 44.335 45.100 -0.207 0.000 0.851 220 G HN 0.040 nan 8.290 nan 0.000 0.548 221 V N 1.590 121.408 119.914 -0.160 0.000 2.531 221 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 221 V C -0.610 175.457 176.094 -0.044 0.000 1.034 221 V CA -0.856 61.403 62.300 -0.068 0.000 0.865 221 V CB 1.680 33.502 31.823 -0.002 0.000 0.995 221 V HN 0.996 nan 8.190 nan 0.000 0.424 222 H N 4.676 123.695 119.070 -0.085 0.000 2.552 222 H HA 0.625 5.181 4.556 -0.000 0.000 0.311 222 H C -0.820 174.504 175.328 -0.007 0.000 1.071 222 H CA -0.551 55.461 56.048 -0.061 0.000 1.307 222 H CB 1.473 31.210 29.762 -0.042 0.000 1.416 222 H HN 0.574 nan 8.280 nan 0.000 0.464 223 L N 4.712 125.566 121.223 -0.614 0.000 2.260 223 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 223 L C -0.462 175.945 176.870 -0.771 0.000 1.057 223 L CA 0.188 54.724 54.840 -0.507 0.000 0.811 223 L CB 1.049 42.900 42.059 -0.346 0.000 1.184 223 L HN 0.614 nan 8.230 nan 0.000 0.429 224 S N 6.247 121.633 115.700 -0.522 0.000 2.488 224 S HA 0.441 4.911 4.470 -0.000 0.000 0.310 224 S C -0.656 173.599 174.600 -0.574 0.000 1.093 224 S CA -0.601 57.300 58.200 -0.499 0.000 1.129 224 S CB -0.101 62.823 63.200 -0.460 0.000 0.989 224 S HN 0.673 nan 8.310 nan 0.000 0.479 225 L N 4.824 125.623 121.223 -0.707 0.000 2.262 225 L HA 0.516 4.855 4.340 -0.000 0.000 0.288 225 L C -0.590 175.936 176.870 -0.574 0.000 1.035 225 L CA -0.478 53.958 54.840 -0.673 0.000 0.820 225 L CB 0.833 42.252 42.059 -1.066 0.000 1.204 225 L HN 0.468 nan 8.230 nan 0.000 0.424 226 D N 4.534 124.711 120.400 -0.373 0.000 2.280 226 D HA 0.088 4.728 4.640 -0.000 0.000 0.243 226 D C 1.059 177.319 176.300 -0.066 0.000 1.129 226 D CA -0.429 53.399 54.000 -0.287 0.000 0.848 226 D CB 1.447 42.155 40.800 -0.153 0.000 1.107 226 D HN 0.429 nan 8.370 nan 0.000 0.471 227 L N 3.380 124.579 121.223 -0.040 0.000 2.187 227 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 227 L C 1.514 178.426 176.870 0.071 0.000 1.100 227 L CA 1.434 56.298 54.840 0.040 0.000 0.765 227 L CB -1.034 41.056 42.059 0.052 0.000 0.904 227 L HN 0.596 nan 8.230 nan 0.000 0.437 228 D N -1.385 119.060 120.400 0.075 0.000 2.378 228 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 228 D C 1.902 178.231 176.300 0.049 0.000 1.012 228 D CA 0.841 54.893 54.000 0.088 0.000 0.905 228 D CB -0.468 40.425 40.800 0.155 0.000 0.895 228 D HN 0.202 nan 8.370 nan 0.000 0.532 229 G N -0.315 108.521 108.800 0.059 0.000 2.484 229 G HA2 0.050 4.010 3.960 -0.000 0.000 0.218 229 G HA3 0.050 4.010 3.960 -0.000 0.000 0.218 229 G C 0.509 175.415 174.900 0.009 0.000 1.130 229 G CA 0.065 45.166 45.100 0.002 0.000 0.784 229 G HN 0.225 nan 8.290 nan 0.000 0.543 230 L N 0.261 121.533 121.223 0.082 0.000 2.421 230 L HA 0.356 4.695 4.340 -0.000 0.000 0.263 230 L C 0.146 177.049 176.870 0.054 0.000 1.122 230 L CA -0.641 54.252 54.840 0.087 0.000 0.804 230 L CB 1.400 43.533 42.059 0.124 0.000 1.150 230 L HN 0.012 nan 8.230 nan 0.000 0.457 231 D N 1.584 122.014 120.400 0.051 0.000 2.423 231 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 231 D C -1.735 174.592 176.300 0.045 0.000 1.142 231 D CA -0.748 53.275 54.000 0.038 0.000 0.884 231 D CB 1.061 41.884 40.800 0.038 0.000 1.199 231 D HN 0.288 nan 8.370 nan 0.000 0.438 232 P HA -0.141 nan 4.420 nan 0.000 0.221 232 P C 0.969 178.290 177.300 0.036 0.000 1.145 232 P CA 1.008 64.131 63.100 0.039 0.000 0.795 232 P CB 0.059 31.779 31.700 0.035 0.000 0.775 233 S N -1.642 114.078 115.700 0.033 0.000 2.406 233 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 233 S C 1.644 176.260 174.600 0.028 0.000 1.020 233 S CA 1.131 59.347 58.200 0.026 0.000 0.965 233 S CB -0.876 62.338 63.200 0.023 0.000 0.798 233 S HN 0.087 nan 8.310 nan 0.000 0.488 234 D N 2.000 122.429 120.400 0.048 0.000 2.216 234 D HA 0.252 4.891 4.640 -0.000 0.000 0.208 234 D C 0.700 177.042 176.300 0.070 0.000 0.960 234 D CA 1.103 55.142 54.000 0.065 0.000 0.861 234 D CB 0.095 40.970 40.800 0.125 0.000 0.985 234 D HN 0.536 nan 8.370 nan 0.000 0.493 235 A N 1.764 124.626 122.820 0.070 0.000 2.978 235 A HA 0.335 4.655 4.320 -0.000 0.000 0.341 235 A C -1.823 175.793 177.584 0.054 0.000 1.105 235 A CA -1.019 51.059 52.037 0.068 0.000 0.819 235 A CB 1.105 20.154 19.000 0.082 0.000 1.080 235 A HN -0.109 nan 8.150 nan 0.000 0.476 236 P HA -0.069 nan 4.420 nan 0.000 0.219 236 P C 1.109 178.432 177.300 0.040 0.000 1.150 236 P CA 1.246 64.369 63.100 0.037 0.000 0.814 236 P CB 0.093 31.809 31.700 0.027 0.000 0.787 237 G N 1.409 110.233 108.800 0.040 0.000 3.197 237 G HA2 0.355 4.315 3.960 -0.000 0.000 0.257 237 G HA3 0.355 4.315 3.960 -0.000 0.000 0.257 237 G C 0.153 175.079 174.900 0.044 0.000 0.835 237 G CA -0.092 45.031 45.100 0.038 0.000 2.001 237 G HN 0.300 nan 8.290 nan 0.000 0.625 238 V N -1.838 118.107 119.914 0.052 0.000 2.876 238 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 238 V C 1.022 177.157 176.094 0.068 0.000 1.085 238 V CA -0.151 62.188 62.300 0.065 0.000 0.945 238 V CB 1.560 33.434 31.823 0.085 0.000 1.017 238 V HN 0.220 nan 8.190 nan 0.000 0.428 239 G N 1.952 110.796 108.800 0.073 0.000 2.394 239 G HA2 0.068 4.028 3.960 -0.000 0.000 0.215 239 G HA3 0.068 4.028 3.960 -0.000 0.000 0.215 239 G C 0.771 175.724 174.900 0.089 0.000 1.165 239 G CA 1.212 46.349 45.100 0.062 0.000 0.784 239 G HN 1.455 nan 8.290 nan 0.000 0.535 240 T N 0.021 114.661 114.554 0.144 0.000 3.390 240 T HA 0.547 4.897 4.350 -0.000 0.000 0.351 240 T C -2.714 172.124 174.700 0.231 0.000 1.759 240 T CA -1.831 60.377 62.100 0.180 0.000 1.561 240 T CB 2.084 71.056 68.868 0.174 0.000 1.011 240 T HN 0.056 nan 8.240 nan 0.000 0.689 241 P HA 0.432 nan 4.420 nan 0.000 0.274 241 P C -0.767 176.585 177.300 0.086 0.000 1.231 241 P CA -0.399 62.766 63.100 0.108 0.000 0.790 241 P CB 1.475 33.219 31.700 0.073 0.000 0.951 242 V N 3.656 123.591 119.914 0.034 0.000 2.668 242 V HA 0.266 4.386 4.120 -0.000 0.000 0.304 242 V C 0.687 176.777 176.094 -0.007 0.000 1.071 242 V CA -0.929 61.370 62.300 -0.001 0.000 0.894 242 V CB 1.587 33.361 31.823 -0.082 0.000 1.008 242 V HN 0.520 nan 8.190 nan 0.000 0.425 243 I N 1.301 121.872 120.570 0.003 0.000 3.060 243 I HA 0.680 4.850 4.170 -0.000 0.000 0.285 243 I C 1.051 177.166 176.117 -0.004 0.000 1.190 243 I CA 0.622 61.925 61.300 0.004 0.000 1.363 243 I CB 0.465 38.471 38.000 0.010 0.000 1.396 243 I HN 0.978 nan 8.210 nan 0.000 0.607 244 G N 2.839 111.640 108.800 0.001 0.000 2.289 244 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.280 244 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.280 244 G C 0.084 174.977 174.900 -0.011 0.000 1.089 244 G CA -0.009 45.091 45.100 -0.001 0.000 0.939 244 G HN 1.386 nan 8.290 nan 0.000 0.499 245 G N -1.256 107.539 108.800 -0.008 0.000 2.705 245 G HA2 0.755 4.715 3.960 -0.000 0.000 0.299 245 G HA3 0.755 4.715 3.960 -0.000 0.000 0.299 245 G C 0.452 175.347 174.900 -0.008 0.000 1.315 245 G CA -1.247 43.841 45.100 -0.020 0.000 1.045 245 G HN 0.704 nan 8.290 nan 0.000 0.517 246 L N 0.628 121.838 121.223 -0.021 0.000 2.461 246 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 246 L C 1.532 178.435 176.870 0.056 0.000 1.197 246 L CA -0.444 54.396 54.840 -0.000 0.000 0.836 246 L CB 0.570 42.610 42.059 -0.031 0.000 1.105 246 L HN 0.712 nan 8.230 nan 0.000 0.477 247 T N -1.675 112.921 114.554 0.070 0.000 2.824 247 T HA 0.095 4.445 4.350 -0.000 0.000 0.277 247 T C 0.874 175.669 174.700 0.159 0.000 0.975 247 T CA -0.296 61.873 62.100 0.114 0.000 0.966 247 T CB 0.662 69.594 68.868 0.106 0.000 1.054 247 T HN 0.507 nan 8.240 nan 0.000 0.533 248 Y N 1.167 121.513 120.300 0.076 0.000 2.145 248 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 248 Y C 2.836 178.838 175.900 0.170 0.000 1.145 248 Y CA 1.596 59.763 58.100 0.113 0.000 1.148 248 Y CB -0.278 38.253 38.460 0.118 0.000 0.981 248 Y HN 0.627 nan 8.280 nan 0.000 0.507 249 R N 0.135 120.732 120.500 0.161 0.000 2.081 249 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 249 R C 2.234 178.555 176.300 0.034 0.000 1.131 249 R CA 1.849 57.995 56.100 0.077 0.000 0.960 249 R CB -0.286 30.075 30.300 0.101 0.000 0.856 249 R HN 0.493 nan 8.270 nan 0.000 0.436 250 E N -0.138 120.088 120.200 0.044 0.000 2.110 250 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 250 E C 2.013 178.636 176.600 0.039 0.000 0.988 250 E CA 1.393 57.815 56.400 0.038 0.000 0.804 250 E CB 0.061 29.787 29.700 0.043 0.000 0.745 250 E HN 0.211 nan 8.360 nan 0.000 0.458 251 S N -0.084 115.624 115.700 0.013 0.000 2.368 251 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 251 S C 1.751 176.197 174.600 -0.255 0.000 1.029 251 S CA 0.733 58.886 58.200 -0.079 0.000 0.988 251 S CB -0.250 62.870 63.200 -0.134 0.000 0.838 251 S HN 0.356 nan 8.310 nan 0.000 0.462 252 H N 0.556 119.491 119.070 -0.225 0.000 2.357 252 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 252 H C 2.263 177.508 175.328 -0.138 0.000 1.082 252 H CA 1.345 57.257 56.048 -0.227 0.000 1.342 252 H CB -0.596 28.987 29.762 -0.298 0.000 1.389 252 H HN 0.235 nan 8.280 nan 0.000 0.511 253 L N 1.075 122.306 121.223 0.015 0.000 2.012 253 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 253 L C 2.595 179.450 176.870 -0.025 0.000 1.073 253 L CA 1.916 56.754 54.840 -0.003 0.000 0.748 253 L CB -0.820 41.239 42.059 0.000 0.000 0.891 253 L HN 0.176 nan 8.230 nan 0.000 0.431 254 A N -0.667 122.134 122.820 -0.031 0.000 1.865 254 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 254 A C 2.221 179.750 177.584 -0.091 0.000 1.191 254 A CA 2.403 54.419 52.037 -0.036 0.000 0.623 254 A CB -0.617 18.400 19.000 0.028 0.000 0.826 254 A HN 0.500 nan 8.150 nan 0.000 0.444 255 M N -0.353 119.157 119.600 -0.150 0.000 2.108 255 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 255 M C 1.899 178.137 176.300 -0.104 0.000 1.066 255 M CA 1.589 56.791 55.300 -0.165 0.000 1.107 255 M CB -1.674 30.805 32.600 -0.203 0.000 1.356 255 M HN 0.549 nan 8.290 nan 0.000 0.406 256 E N -0.282 119.881 120.200 -0.062 0.000 2.110 256 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 256 E C 2.044 178.625 176.600 -0.031 0.000 0.988 256 E CA 1.140 57.520 56.400 -0.034 0.000 0.804 256 E CB -0.152 29.541 29.700 -0.013 0.000 0.745 256 E HN 0.495 nan 8.360 nan 0.000 0.458 257 M N 0.202 119.783 119.600 -0.033 0.000 2.349 257 M HA -0.065 4.415 4.480 -0.000 0.000 0.266 257 M C 2.106 178.391 176.300 -0.025 0.000 1.076 257 M CA 0.875 56.160 55.300 -0.024 0.000 1.126 257 M CB 0.079 32.666 32.600 -0.022 0.000 1.392 257 M HN 0.124 nan 8.290 nan 0.000 0.440 258 L N -0.415 120.781 121.223 -0.044 0.000 2.072 258 L HA -0.090 4.249 4.340 -0.000 0.000 0.205 258 L C 2.845 179.693 176.870 -0.037 0.000 1.079 258 L CA 0.971 55.784 54.840 -0.044 0.000 0.752 258 L CB -0.798 41.214 42.059 -0.078 0.000 0.906 258 L HN 0.268 nan 8.230 nan 0.000 0.436 259 A N 0.024 122.812 122.820 -0.054 0.000 1.883 259 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 259 A C 2.239 179.823 177.584 0.001 0.000 1.186 259 A CA 2.077 54.093 52.037 -0.034 0.000 0.624 259 A CB -0.611 18.367 19.000 -0.037 0.000 0.822 259 A HN 0.491 nan 8.150 nan 0.000 0.444 260 E N -0.174 120.024 120.200 -0.003 0.000 2.085 260 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 260 E C 2.069 178.678 176.600 0.015 0.000 0.994 260 E CA 1.158 57.562 56.400 0.007 0.000 0.801 260 E CB -0.273 29.428 29.700 0.002 0.000 0.743 260 E HN 0.541 nan 8.360 nan 0.000 0.453 261 A N 0.334 123.162 122.820 0.013 0.000 2.015 261 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 261 A C 0.952 178.556 177.584 0.033 0.000 1.163 261 A CA 1.184 53.234 52.037 0.021 0.000 0.646 261 A CB -0.259 18.753 19.000 0.019 0.000 0.806 261 A HN 0.474 nan 8.150 nan 0.000 0.448 262 Q N -1.717 118.106 119.800 0.037 0.000 2.463 262 Q HA -0.208 4.132 4.340 -0.000 0.000 0.299 262 Q C 0.562 176.604 176.000 0.070 0.000 1.353 262 Q CA 0.849 56.688 55.803 0.060 0.000 0.828 262 Q CB -1.764 27.012 28.738 0.063 0.000 1.157 262 Q HN 0.989 nan 8.270 nan 0.000 0.436 263 I N -4.730 115.876 120.570 0.060 0.000 4.187 263 I HA 0.161 4.331 4.170 -0.000 0.000 0.326 263 I C 0.473 176.630 176.117 0.067 0.000 1.302 263 I CA -0.483 60.853 61.300 0.060 0.000 1.196 263 I CB 0.438 38.463 38.000 0.041 0.000 1.095 263 I HN -0.021 nan 8.210 nan 0.000 0.411 264 I N 4.101 124.720 120.570 0.081 0.000 2.436 264 I HA 0.057 4.227 4.170 -0.000 0.000 0.289 264 I C 1.446 177.717 176.117 0.256 0.000 1.083 264 I CA 0.368 61.735 61.300 0.112 0.000 1.372 264 I CB 0.673 38.718 38.000 0.075 0.000 1.408 264 I HN 0.313 nan 8.210 nan 0.000 0.516 265 T N 0.887 115.518 114.554 0.128 0.000 3.022 265 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 265 T C 0.567 175.040 174.700 -0.379 0.000 1.060 265 T CA 0.070 62.217 62.100 0.080 0.000 1.013 265 T CB 0.136 69.026 68.868 0.038 0.000 0.982 265 T HN 0.621 nan 8.240 nan 0.000 0.508 266 S N -0.381 115.053 115.700 -0.443 0.000 2.567 266 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 266 S C -1.302 173.195 174.600 -0.172 0.000 1.152 266 S CA -0.577 57.164 58.200 -0.766 0.000 0.835 266 S CB 1.464 64.529 63.200 -0.225 0.000 1.115 266 S HN 1.055 nan 8.310 nan 0.000 0.459 267 A N 0.801 123.638 122.820 0.028 0.000 2.610 267 A HA 0.920 5.240 4.320 -0.000 0.000 0.291 267 A C -1.539 176.158 177.584 0.189 0.000 1.086 267 A CA -0.578 51.491 52.037 0.053 0.000 0.677 267 A CB 1.576 20.736 19.000 0.266 0.000 1.278 267 A HN 1.376 nan 8.150 nan 0.000 0.414 268 E N 0.020 120.217 120.200 -0.004 0.000 2.352 268 E HA 0.639 4.989 4.350 -0.000 0.000 0.280 268 E C -2.090 174.392 176.600 -0.196 0.000 0.930 268 E CA -0.601 55.845 56.400 0.077 0.000 0.765 268 E CB 1.529 31.282 29.700 0.088 0.000 1.219 268 E HN 0.331 nan 8.360 nan 0.000 0.434 269 F N 1.888 121.780 119.950 -0.097 0.000 2.427 269 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 269 F C 0.117 175.829 175.800 -0.147 0.000 1.125 269 F CA -0.643 57.272 58.000 -0.142 0.000 0.989 269 F CB 1.971 40.910 39.000 -0.103 0.000 1.165 269 F HN 0.486 nan 8.300 nan 0.000 0.442 270 V N -0.381 119.432 119.914 -0.169 0.000 3.158 270 V HA 0.667 4.787 4.120 -0.000 0.000 0.315 270 V C 0.165 176.189 176.094 -0.118 0.000 1.148 270 V CA -0.932 61.265 62.300 -0.172 0.000 1.042 270 V CB 1.925 33.528 31.823 -0.367 0.000 1.101 270 V HN 0.735 nan 8.190 nan 0.000 0.448 271 E N -1.316 118.850 120.200 -0.057 0.000 3.496 271 E HA -0.156 4.193 4.350 -0.000 0.000 0.300 271 E C 0.038 176.651 176.600 0.021 0.000 0.877 271 E CA 0.935 57.339 56.400 0.005 0.000 1.050 271 E CB -1.675 28.041 29.700 0.027 0.000 1.532 271 E HN 0.721 nan 8.360 nan 0.000 0.447 272 V N 2.139 122.062 119.914 0.015 0.000 2.479 272 V HA 0.127 4.246 4.120 -0.000 0.000 0.281 272 V C 0.701 176.805 176.094 0.017 0.000 1.031 272 V CA 0.087 62.401 62.300 0.023 0.000 1.038 272 V CB 1.020 32.855 31.823 0.022 0.000 0.981 272 V HN 0.146 nan 8.190 nan 0.000 0.478 273 N N 7.256 125.969 118.700 0.023 0.000 2.573 273 N HA 0.383 5.123 4.740 -0.000 0.000 0.262 273 N C -2.042 173.481 175.510 0.021 0.000 1.029 273 N CA -2.103 50.958 53.050 0.018 0.000 0.882 273 N CB 2.454 40.953 38.487 0.020 0.000 1.204 273 N HN 0.159 nan 8.380 nan 0.000 0.519 274 P HA -0.005 nan 4.420 nan 0.000 0.218 274 P C 1.288 178.603 177.300 0.025 0.000 1.148 274 P CA 0.921 64.036 63.100 0.025 0.000 0.822 274 P CB 0.464 32.182 31.700 0.029 0.000 0.784 275 I N -1.647 118.935 120.570 0.021 0.000 3.001 275 I HA -0.100 4.070 4.170 -0.000 0.000 0.268 275 I C 1.507 177.634 176.117 0.018 0.000 1.267 275 I CA 1.033 62.344 61.300 0.019 0.000 1.472 275 I CB -0.186 37.823 38.000 0.015 0.000 1.089 275 I HN -0.049 nan 8.210 nan 0.000 0.468 276 L N -0.931 120.305 121.223 0.020 0.000 2.858 276 L HA 0.235 4.575 4.340 -0.000 0.000 0.251 276 L C 0.284 177.169 176.870 0.024 0.000 1.149 276 L CA -0.182 54.671 54.840 0.022 0.000 0.955 276 L CB 0.133 42.207 42.059 0.025 0.000 1.289 276 L HN 0.048 nan 8.230 nan 0.000 0.542 277 D N 0.897 121.312 120.400 0.024 0.000 2.466 277 D HA 0.198 4.838 4.640 -0.000 0.000 0.262 277 D C -0.320 175.993 176.300 0.021 0.000 1.177 277 D CA -0.161 53.854 54.000 0.025 0.000 1.035 277 D CB 1.023 41.840 40.800 0.027 0.000 1.105 277 D HN 0.010 nan 8.370 nan 0.000 0.551 278 E N 0.836 121.047 120.200 0.018 0.000 2.256 278 E HA 0.338 4.688 4.350 -0.000 0.000 0.243 278 E C -0.577 176.030 176.600 0.013 0.000 0.925 278 E CA -0.386 56.022 56.400 0.013 0.000 0.748 278 E CB 0.820 30.526 29.700 0.009 0.000 1.206 278 E HN 0.332 nan 8.360 nan 0.000 0.428 279 R N 2.620 123.129 120.500 0.015 0.000 3.264 279 R HA -0.285 4.055 4.340 -0.000 0.000 0.251 279 R C 0.011 176.325 176.300 0.022 0.000 0.971 279 R CA 0.644 56.754 56.100 0.016 0.000 0.658 279 R CB -2.041 28.264 30.300 0.009 0.000 1.095 279 R HN 0.870 nan 8.270 nan 0.000 0.443 280 N N -0.571 118.147 118.700 0.030 0.000 2.708 280 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 280 N C 1.287 176.815 175.510 0.031 0.000 1.123 280 N CA 1.393 54.465 53.050 0.037 0.000 0.739 280 N CB -0.171 38.347 38.487 0.052 0.000 1.113 280 N HN 0.631 nan 8.380 nan 0.000 0.561 281 K N 0.126 120.540 120.400 0.023 0.000 2.044 281 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 281 K C 1.586 178.207 176.600 0.034 0.000 1.049 281 K CA 2.194 58.492 56.287 0.018 0.000 0.927 281 K CB -0.127 32.378 32.500 0.008 0.000 0.713 281 K HN 0.273 nan 8.250 nan 0.000 0.443 282 T N 0.513 115.091 114.554 0.039 0.000 2.777 282 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 282 T C 1.899 176.628 174.700 0.049 0.000 1.040 282 T CA 1.215 63.346 62.100 0.052 0.000 1.141 282 T CB -0.305 68.592 68.868 0.048 0.000 0.868 282 T HN 0.425 nan 8.240 nan 0.000 0.444 283 A N 1.417 124.258 122.820 0.036 0.000 1.930 283 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 283 A C 2.599 180.196 177.584 0.021 0.000 1.175 283 A CA 1.729 53.779 52.037 0.022 0.000 0.627 283 A CB -0.775 18.235 19.000 0.017 0.000 0.815 283 A HN 0.431 nan 8.150 nan 0.000 0.443 284 S N -0.336 115.387 115.700 0.037 0.000 2.368 284 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 284 S C 1.896 176.544 174.600 0.081 0.000 1.030 284 S CA 1.450 59.678 58.200 0.047 0.000 0.999 284 S CB -0.461 62.765 63.200 0.044 0.000 0.844 284 S HN 0.363 nan 8.310 nan 0.000 0.459 285 V N 2.147 122.127 119.914 0.110 0.000 2.343 285 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 285 V C 2.660 178.800 176.094 0.076 0.000 1.051 285 V CA 1.670 64.083 62.300 0.189 0.000 1.036 285 V CB -1.303 30.642 31.823 0.204 0.000 0.654 285 V HN 0.534 nan 8.190 nan 0.000 0.451 286 A N -0.038 122.802 122.820 0.034 0.000 1.883 286 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 286 A C 2.406 179.855 177.584 -0.224 0.000 1.186 286 A CA 2.225 54.239 52.037 -0.038 0.000 0.624 286 A CB -0.791 18.212 19.000 0.006 0.000 0.822 286 A HN 0.335 nan 8.150 nan 0.000 0.444 287 V N -0.161 119.672 119.914 -0.136 0.000 2.343 287 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 287 V C 3.039 179.076 176.094 -0.095 0.000 1.051 287 V CA 1.992 64.205 62.300 -0.144 0.000 1.036 287 V CB -1.254 30.531 31.823 -0.064 0.000 0.654 287 V HN 0.634 nan 8.190 nan 0.000 0.451 288 A N -0.241 122.582 122.820 0.006 0.000 1.898 288 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 288 A C 2.198 179.814 177.584 0.053 0.000 1.181 288 A CA 1.658 53.766 52.037 0.119 0.000 0.620 288 A CB -0.512 18.679 19.000 0.319 0.000 0.819 288 A HN 0.503 nan 8.150 nan 0.000 0.442 289 L N -1.278 119.848 121.223 -0.161 0.000 2.131 289 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 289 L C 2.824 179.556 176.870 -0.229 0.000 1.092 289 L CA 1.321 55.976 54.840 -0.309 0.000 0.759 289 L CB -0.491 41.415 42.059 -0.256 0.000 0.903 289 L HN 0.425 nan 8.230 nan 0.000 0.435 290 M N -0.518 118.871 119.600 -0.352 0.000 2.117 290 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 290 M C 2.352 178.587 176.300 -0.110 0.000 1.065 290 M CA 1.882 56.954 55.300 -0.380 0.000 1.114 290 M CB -0.818 31.499 32.600 -0.472 0.000 1.361 290 M HN 0.354 nan 8.290 nan 0.000 0.408 291 G N -0.457 108.317 108.800 -0.044 0.000 2.476 291 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.218 291 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.218 291 G C 1.571 176.488 174.900 0.028 0.000 1.164 291 G CA 1.346 46.467 45.100 0.034 0.000 0.768 291 G HN 0.448 nan 8.290 nan 0.000 0.560 292 S N 0.349 116.049 115.700 -0.000 0.000 2.356 292 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 292 S C 2.173 176.718 174.600 -0.092 0.000 1.032 292 S CA 1.135 59.331 58.200 -0.006 0.000 1.005 292 S CB -0.354 62.874 63.200 0.046 0.000 0.867 292 S HN 0.271 nan 8.310 nan 0.000 0.449 293 L N 1.025 122.119 121.223 -0.214 0.000 2.043 293 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 293 L C 1.125 177.709 176.870 -0.478 0.000 1.075 293 L CA 1.817 56.419 54.840 -0.396 0.000 0.752 293 L CB -0.723 40.972 42.059 -0.607 0.000 0.891 293 L HN 0.223 nan 8.230 nan 0.000 0.432 294 F N 0.591 120.468 119.950 -0.122 0.000 2.676 294 F HA 0.389 4.916 4.527 -0.000 0.000 0.300 294 F C 1.769 177.612 175.800 0.071 0.000 1.160 294 F CA 0.262 58.193 58.000 -0.115 0.000 1.401 294 F CB -0.624 38.139 39.000 -0.395 0.000 1.037 294 F HN 0.252 nan 8.300 nan 0.000 0.522 295 G N 0.088 108.956 108.800 0.115 0.000 2.157 295 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.239 295 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.239 295 G C 0.214 175.154 174.900 0.067 0.000 0.982 295 G CA -0.113 45.046 45.100 0.098 0.000 0.650 295 G HN 0.405 nan 8.290 nan 0.000 0.527 296 E N 0.752 120.990 120.200 0.063 0.000 2.384 296 E HA 0.486 4.836 4.350 -0.000 0.000 0.266 296 E C 0.400 177.005 176.600 0.009 0.000 1.012 296 E CA 0.270 56.689 56.400 0.031 0.000 0.901 296 E CB 0.295 30.015 29.700 0.034 0.000 0.967 296 E HN 0.412 nan 8.360 nan 0.000 0.435 297 K N 3.696 124.092 120.400 -0.007 0.000 2.435 297 K HA 0.277 4.596 4.320 -0.000 0.000 0.251 297 K C 0.557 177.143 176.600 -0.023 0.000 0.954 297 K CA -0.697 55.581 56.287 -0.014 0.000 0.820 297 K CB 1.338 33.831 32.500 -0.011 0.000 1.292 297 K HN 0.451 nan 8.250 nan 0.000 0.436 298 L N 0.543 121.749 121.223 -0.027 0.000 2.156 298 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 298 L C 0.878 177.735 176.870 -0.022 0.000 1.095 298 L CA 0.942 55.764 54.840 -0.030 0.000 0.770 298 L CB -0.096 41.942 42.059 -0.035 0.000 0.914 298 L HN 0.596 nan 8.230 nan 0.000 0.439 299 M N 0.000 119.589 119.600 -0.018 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 299 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411