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 3cev_1_F 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 0.000 176.735 176.600 0.226 0.000 0.988 2 K CA 0.000 56.406 56.287 0.198 0.000 0.838 2 K CB 0.000 32.643 32.500 0.238 0.000 1.064 3 P HA 0.157 nan 4.420 nan 0.000 0.267 3 P C -0.824 176.535 177.300 0.099 0.000 1.200 3 P CA -0.021 63.157 63.100 0.130 0.000 0.772 3 P CB 0.434 32.186 31.700 0.086 0.000 0.855 4 I N 0.799 121.365 120.570 -0.007 0.000 2.493 4 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 4 I C -0.040 176.063 176.117 -0.023 0.000 0.998 4 I CA -0.329 60.927 61.300 -0.072 0.000 1.137 4 I CB 1.837 39.571 38.000 -0.444 0.000 1.310 4 I HN 0.155 nan 8.210 nan 0.000 0.445 5 S N 5.873 121.599 115.700 0.043 0.000 2.659 5 S HA 0.569 5.039 4.470 -0.000 0.000 0.312 5 S C -0.393 174.235 174.600 0.045 0.000 1.114 5 S CA -0.491 57.730 58.200 0.034 0.000 1.063 5 S CB 1.092 64.322 63.200 0.050 0.000 0.996 5 S HN 0.329 nan 8.310 nan 0.000 0.478 6 I N 3.688 124.264 120.570 0.011 0.000 2.428 6 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 6 I C -0.565 175.569 176.117 0.028 0.000 1.019 6 I CA -0.352 60.959 61.300 0.019 0.000 1.351 6 I CB 0.880 38.869 38.000 -0.018 0.000 1.412 6 I HN 0.479 nan 8.210 nan 0.000 0.513 7 I N 5.251 125.848 120.570 0.044 0.000 2.468 7 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 7 I C 0.385 176.522 176.117 0.034 0.000 1.039 7 I CA -0.431 60.892 61.300 0.038 0.000 1.074 7 I CB 1.830 39.860 38.000 0.049 0.000 1.228 7 I HN 0.578 nan 8.210 nan 0.000 0.436 8 G N 5.168 113.977 108.800 0.015 0.000 2.395 8 G HA2 0.534 4.494 3.960 -0.000 0.000 0.283 8 G HA3 0.534 4.494 3.960 -0.000 0.000 0.283 8 G C -0.537 174.370 174.900 0.013 0.000 1.178 8 G CA -0.224 44.879 45.100 0.006 0.000 0.837 8 G HN 0.363 nan 8.290 nan 0.000 0.518 9 V N 4.175 124.098 119.914 0.015 0.000 2.380 9 V HA 0.244 4.364 4.120 -0.000 0.000 0.268 9 V C -2.005 174.096 176.094 0.012 0.000 1.008 9 V CA -1.303 61.008 62.300 0.019 0.000 0.823 9 V CB 1.865 33.708 31.823 0.033 0.000 1.053 9 V HN 0.726 nan 8.190 nan 0.000 0.446 10 P HA 0.099 nan 4.420 nan 0.000 0.235 10 P C -0.321 176.981 177.300 0.003 0.000 1.720 10 P CA -0.038 63.061 63.100 -0.002 0.000 1.003 10 P CB 0.233 31.929 31.700 -0.008 0.000 1.968 11 M N 2.876 122.482 119.600 0.010 0.000 2.238 11 M HA 0.268 4.748 4.480 -0.000 0.000 0.350 11 M C 0.196 176.500 176.300 0.007 0.000 1.138 11 M CA -0.043 55.264 55.300 0.012 0.000 1.040 11 M CB 1.088 33.704 32.600 0.026 0.000 1.639 11 M HN -0.140 nan 8.290 nan 0.000 0.451 12 D N 3.221 123.618 120.400 -0.005 0.000 2.516 12 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 12 D C 0.685 176.961 176.300 -0.040 0.000 1.246 12 D CA 0.200 54.188 54.000 -0.020 0.000 0.808 12 D CB -0.629 40.159 40.800 -0.020 0.000 1.147 12 D HN 0.684 nan 8.370 nan 0.000 0.527 13 L N 0.534 121.740 121.223 -0.028 0.000 2.551 13 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 13 L C 2.149 178.991 176.870 -0.047 0.000 1.153 13 L CA 1.069 55.888 54.840 -0.035 0.000 0.851 13 L CB -0.029 42.017 42.059 -0.022 0.000 0.959 13 L HN 0.229 nan 8.230 nan 0.000 0.451 14 G N -0.446 108.329 108.800 -0.043 0.000 2.813 14 G HA2 0.048 4.008 3.960 -0.000 0.000 0.209 14 G HA3 0.048 4.008 3.960 -0.000 0.000 0.209 14 G C 0.453 175.228 174.900 -0.208 0.000 1.150 14 G CA 0.225 45.304 45.100 -0.036 0.000 0.785 14 G HN 0.470 nan 8.290 nan 0.000 0.535 15 Q N -2.452 117.178 119.800 -0.283 0.000 2.854 15 Q HA 0.499 4.839 4.340 -0.000 0.000 0.331 15 Q C 0.376 176.252 176.000 -0.206 0.000 0.859 15 Q CA -0.052 55.492 55.803 -0.431 0.000 0.787 15 Q CB 0.391 28.613 28.738 -0.860 0.000 1.410 15 Q HN -0.002 nan 8.270 nan 0.000 0.510 16 T N -3.288 111.167 114.554 -0.166 0.000 3.022 16 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 16 T C 0.150 174.815 174.700 -0.058 0.000 1.060 16 T CA -0.338 61.710 62.100 -0.086 0.000 1.013 16 T CB 0.085 68.918 68.868 -0.059 0.000 0.982 16 T HN 0.338 nan 8.240 nan 0.000 0.508 17 R N 2.534 122.998 120.500 -0.060 0.000 2.267 17 R HA 0.398 4.738 4.340 -0.000 0.000 0.319 17 R C -0.091 176.195 176.300 -0.023 0.000 1.067 17 R CA -0.560 55.523 56.100 -0.028 0.000 0.936 17 R CB 0.631 30.924 30.300 -0.012 0.000 1.006 17 R HN 0.183 nan 8.270 nan 0.000 0.452 18 R N 0.493 120.985 120.500 -0.013 0.000 2.615 18 R HA 0.236 4.576 4.340 -0.000 0.000 0.270 18 R C 1.321 177.620 176.300 -0.001 0.000 1.081 18 R CA 0.450 56.544 56.100 -0.009 0.000 1.154 18 R CB 0.529 30.826 30.300 -0.005 0.000 1.063 18 R HN 0.957 nan 8.270 nan 0.000 0.519 19 G N -0.303 108.497 108.800 -0.000 0.000 2.307 19 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.210 19 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.210 19 G C 0.651 175.554 174.900 0.004 0.000 1.005 19 G CA 0.128 45.231 45.100 0.005 0.000 0.634 19 G HN 0.464 nan 8.290 nan 0.000 0.496 20 V N 2.772 122.688 119.914 0.003 0.000 3.078 20 V HA 0.014 4.134 4.120 -0.000 0.000 0.265 20 V C 2.327 178.422 176.094 0.001 0.000 1.122 20 V CA 2.725 65.029 62.300 0.007 0.000 1.141 20 V CB -0.380 31.452 31.823 0.014 0.000 0.735 20 V HN 0.676 nan 8.190 nan 0.000 0.498 21 D N -0.745 119.653 120.400 -0.003 0.000 2.347 21 D HA -0.171 4.469 4.640 -0.000 0.000 0.215 21 D C 1.744 178.036 176.300 -0.014 0.000 0.976 21 D CA 0.795 54.792 54.000 -0.006 0.000 0.884 21 D CB -0.161 40.636 40.800 -0.005 0.000 0.915 21 D HN 0.527 nan 8.370 nan 0.000 0.526 22 M N 0.476 120.068 119.600 -0.014 0.000 2.561 22 M HA 0.181 4.661 4.480 -0.000 0.000 0.238 22 M C 2.106 178.378 176.300 -0.047 0.000 1.131 22 M CA 0.343 55.627 55.300 -0.027 0.000 1.046 22 M CB 0.450 33.045 32.600 -0.007 0.000 1.532 22 M HN 0.047 nan 8.290 nan 0.000 0.497 23 G N 2.286 111.068 108.800 -0.031 0.000 2.491 23 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 23 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 23 G C -1.030 173.833 174.900 -0.061 0.000 1.180 23 G CA 0.732 45.812 45.100 -0.032 0.000 0.774 23 G HN 0.323 nan 8.290 nan 0.000 0.562 24 P HA -0.070 nan 4.420 nan 0.000 0.215 24 P C 2.205 179.406 177.300 -0.166 0.000 1.157 24 P CA 1.822 64.872 63.100 -0.083 0.000 0.874 24 P CB -0.076 31.588 31.700 -0.061 0.000 0.790 25 S N -1.292 114.264 115.700 -0.240 0.000 2.436 25 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 25 S C 1.954 176.155 174.600 -0.666 0.000 1.014 25 S CA 0.891 58.781 58.200 -0.516 0.000 0.950 25 S CB -0.775 62.099 63.200 -0.543 0.000 0.784 25 S HN 0.108 nan 8.310 nan 0.000 0.504 26 A N 1.398 124.037 122.820 -0.302 0.000 1.930 26 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 26 A C 2.067 179.599 177.584 -0.088 0.000 1.175 26 A CA 1.143 53.102 52.037 -0.129 0.000 0.627 26 A CB -0.479 18.500 19.000 -0.035 0.000 0.815 26 A HN 0.459 nan 8.150 nan 0.000 0.443 27 M N -1.360 118.175 119.600 -0.109 0.000 2.200 27 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 27 M C 2.357 178.610 176.300 -0.078 0.000 1.066 27 M CA 1.144 56.399 55.300 -0.075 0.000 1.127 27 M CB -0.205 32.351 32.600 -0.074 0.000 1.379 27 M HN 0.340 nan 8.290 nan 0.000 0.420 28 R N -0.625 119.788 120.500 -0.144 0.000 2.092 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 28 R C 1.895 178.232 176.300 0.061 0.000 1.119 28 R CA 1.281 57.326 56.100 -0.091 0.000 0.970 28 R CB -0.238 29.962 30.300 -0.168 0.000 0.864 28 R HN 0.329 nan 8.270 nan 0.000 0.440 29 Y N -0.141 120.151 120.300 -0.013 0.000 2.439 29 Y HA 0.050 4.599 4.550 -0.000 0.000 0.292 29 Y C 2.076 177.968 175.900 -0.012 0.000 1.130 29 Y CA 0.114 58.208 58.100 -0.011 0.000 1.254 29 Y CB -0.539 37.918 38.460 -0.006 0.000 1.000 29 Y HN 0.066 nan 8.280 nan 0.000 0.554 30 A N -0.519 122.373 122.820 0.121 0.000 2.238 30 A HA 0.404 4.724 4.320 -0.000 0.000 0.208 30 A C 1.898 179.503 177.584 0.036 0.000 1.177 30 A CA 0.798 52.872 52.037 0.062 0.000 0.804 30 A CB -0.942 18.076 19.000 0.030 0.000 0.823 30 A HN 0.533 nan 8.150 nan 0.000 0.482 31 G N -1.426 107.400 108.800 0.042 0.000 2.165 31 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 31 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 31 G C 0.836 175.727 174.900 -0.015 0.000 1.035 31 G CA 0.533 45.644 45.100 0.018 0.000 0.744 31 G HN 0.960 nan 8.290 nan 0.000 0.501 32 V N 0.327 120.220 119.914 -0.035 0.000 2.407 32 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 32 V C 2.608 178.654 176.094 -0.080 0.000 1.055 32 V CA 2.392 64.647 62.300 -0.074 0.000 1.049 32 V CB -0.290 31.474 31.823 -0.098 0.000 0.662 32 V HN 0.519 nan 8.190 nan 0.000 0.455 33 I N 0.068 120.605 120.570 -0.055 0.000 2.202 33 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 33 I C 2.535 178.626 176.117 -0.043 0.000 1.091 33 I CA 1.512 62.778 61.300 -0.055 0.000 1.368 33 I CB -1.522 36.461 38.000 -0.029 0.000 1.058 33 I HN 0.360 nan 8.210 nan 0.000 0.410 34 E N 0.666 120.852 120.200 -0.024 0.000 2.085 34 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 34 E C 2.241 178.827 176.600 -0.023 0.000 0.994 34 E CA 1.143 57.535 56.400 -0.015 0.000 0.801 34 E CB -0.427 29.270 29.700 -0.006 0.000 0.743 34 E HN 0.223 nan 8.360 nan 0.000 0.453 35 R N 0.403 120.884 120.500 -0.032 0.000 2.083 35 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 35 R C 2.040 178.317 176.300 -0.039 0.000 1.137 35 R CA 1.270 57.349 56.100 -0.034 0.000 0.951 35 R CB -0.421 29.855 30.300 -0.040 0.000 0.851 35 R HN 0.223 nan 8.270 nan 0.000 0.434 36 L N -0.345 120.833 121.223 -0.074 0.000 2.179 36 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 36 L C 2.160 179.040 176.870 0.018 0.000 1.096 36 L CA 1.038 55.818 54.840 -0.101 0.000 0.779 36 L CB -0.393 41.475 42.059 -0.319 0.000 0.922 36 L HN 0.289 nan 8.230 nan 0.000 0.443 37 E N 0.332 120.530 120.200 -0.003 0.000 2.110 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 37 E C 2.257 178.869 176.600 0.020 0.000 0.988 37 E CA 0.840 57.259 56.400 0.031 0.000 0.804 37 E CB 0.010 29.720 29.700 0.016 0.000 0.745 37 E HN 0.378 nan 8.360 nan 0.000 0.458 38 R N 0.345 120.830 120.500 -0.026 0.000 2.159 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 38 R C 1.856 177.985 176.300 -0.284 0.000 1.131 38 R CA 0.688 56.728 56.100 -0.099 0.000 0.982 38 R CB -0.108 30.149 30.300 -0.071 0.000 0.868 38 R HN 0.180 nan 8.270 nan 0.000 0.453 39 L N 0.527 121.658 121.223 -0.152 0.000 2.627 39 L HA 0.037 4.377 4.340 -0.000 0.000 0.232 39 L C -0.230 176.462 176.870 -0.297 0.000 1.150 39 L CA 0.019 54.740 54.840 -0.198 0.000 0.917 39 L CB -0.259 41.898 42.059 0.164 0.000 1.104 39 L HN 0.363 nan 8.230 nan 0.000 0.445 40 H N -3.610 115.437 119.070 -0.038 0.000 2.936 40 H HA -0.204 4.352 4.556 -0.000 0.000 0.276 40 H C -0.315 174.927 175.328 -0.144 0.000 1.216 40 H CA 0.420 56.410 56.048 -0.096 0.000 1.132 40 H CB -2.489 27.192 29.762 -0.135 0.000 1.303 40 H HN 0.251 nan 8.280 nan 0.000 0.370 41 Y N 0.826 121.128 120.300 0.004 0.000 2.301 41 Y HA 0.251 4.801 4.550 -0.000 0.000 0.328 41 Y C 1.206 177.083 175.900 -0.039 0.000 1.242 41 Y CA -0.222 57.851 58.100 -0.046 0.000 1.323 41 Y CB 0.681 39.051 38.460 -0.150 0.000 1.266 41 Y HN 0.071 nan 8.280 nan 0.000 0.527 42 D N 2.709 123.203 120.400 0.156 0.000 2.441 42 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 42 D C -1.299 175.035 176.300 0.056 0.000 1.156 42 D CA -0.213 53.834 54.000 0.078 0.000 0.896 42 D CB -0.092 40.744 40.800 0.059 0.000 1.028 42 D HN 0.367 nan 8.370 nan 0.000 0.509 43 I N 2.466 123.048 120.570 0.020 0.000 2.377 43 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 43 I C -0.864 175.238 176.117 -0.026 0.000 0.987 43 I CA -0.535 60.740 61.300 -0.042 0.000 1.185 43 I CB 1.488 39.429 38.000 -0.099 0.000 1.341 43 I HN 0.361 nan 8.210 nan 0.000 0.455 44 E N 5.813 125.996 120.200 -0.029 0.000 2.234 44 E HA 0.256 4.606 4.350 -0.000 0.000 0.266 44 E C -1.695 174.897 176.600 -0.015 0.000 0.877 44 E CA -0.706 55.687 56.400 -0.011 0.000 0.758 44 E CB 1.379 31.081 29.700 0.003 0.000 1.170 44 E HN 0.573 nan 8.360 nan 0.000 0.415 45 D N 5.323 125.718 120.400 -0.010 0.000 2.454 45 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 45 D C 0.610 176.911 176.300 0.002 0.000 1.081 45 D CA -0.381 53.614 54.000 -0.008 0.000 0.864 45 D CB 0.889 41.683 40.800 -0.011 0.000 1.040 45 D HN 0.554 nan 8.370 nan 0.000 0.517 46 L N 3.122 124.350 121.223 0.008 0.000 2.675 46 L HA 0.211 4.551 4.340 -0.000 0.000 0.239 46 L C 1.586 178.463 176.870 0.011 0.000 1.151 46 L CA 0.199 55.047 54.840 0.013 0.000 0.905 46 L CB -0.918 41.153 42.059 0.020 0.000 1.057 46 L HN 0.632 nan 8.230 nan 0.000 0.435 47 G N 0.408 109.212 108.800 0.006 0.000 2.553 47 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 47 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 47 G C -0.801 174.101 174.900 0.004 0.000 1.277 47 G CA -0.401 44.701 45.100 0.004 0.000 0.910 47 G HN 0.249 nan 8.290 nan 0.000 0.576 48 D N 0.125 120.527 120.400 0.003 0.000 2.252 48 D HA 0.597 5.237 4.640 -0.000 0.000 0.245 48 D C 0.515 176.821 176.300 0.010 0.000 1.009 48 D CA -0.558 53.445 54.000 0.004 0.000 0.870 48 D CB 1.306 42.104 40.800 -0.003 0.000 1.251 48 D HN 0.409 nan 8.370 nan 0.000 0.460 49 I N 2.365 122.944 120.570 0.014 0.000 2.496 49 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 49 I C -2.032 174.093 176.117 0.013 0.000 1.080 49 I CA -2.133 59.177 61.300 0.017 0.000 1.404 49 I CB 0.118 38.132 38.000 0.022 0.000 1.403 49 I HN -0.026 nan 8.210 nan 0.000 0.539 50 P HA 0.240 nan 4.420 nan 0.000 0.276 50 P C -0.684 176.621 177.300 0.009 0.000 1.243 50 P CA -0.068 63.038 63.100 0.010 0.000 0.768 50 P CB 0.534 32.239 31.700 0.010 0.000 0.856 51 I N 2.761 123.335 120.570 0.007 0.000 2.404 51 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 51 I C 1.094 177.212 176.117 0.002 0.000 0.992 51 I CA -0.544 60.759 61.300 0.005 0.000 1.149 51 I CB 1.272 39.275 38.000 0.005 0.000 1.315 51 I HN 0.365 nan 8.210 nan 0.000 0.446 52 G N 5.905 114.705 108.800 -0.000 0.000 2.562 52 G HA2 0.430 4.390 3.960 -0.000 0.000 0.275 52 G HA3 0.430 4.390 3.960 -0.000 0.000 0.275 52 G C -0.096 174.800 174.900 -0.006 0.000 1.196 52 G CA -0.563 44.535 45.100 -0.003 0.000 0.908 52 G HN 0.646 nan 8.290 nan 0.000 0.524 53 K N -0.430 119.965 120.400 -0.008 0.000 2.106 53 K HA 0.677 4.997 4.320 -0.000 0.000 0.246 53 K C -0.148 176.442 176.600 -0.016 0.000 0.987 53 K CA -0.505 55.776 56.287 -0.010 0.000 0.904 53 K CB 1.511 34.007 32.500 -0.008 0.000 1.071 53 K HN 0.462 nan 8.250 nan 0.000 0.453 54 A N 1.418 124.226 122.820 -0.019 0.000 2.371 54 A HA 0.166 4.485 4.320 -0.000 0.000 0.257 54 A C 0.172 177.737 177.584 -0.033 0.000 1.089 54 A CA -0.513 51.508 52.037 -0.027 0.000 0.794 54 A CB -0.100 18.884 19.000 -0.027 0.000 1.029 54 A HN 0.826 nan 8.150 nan 0.000 0.488 55 E N 2.070 122.243 120.200 -0.046 0.000 2.351 55 E HA 0.372 4.722 4.350 -0.000 0.000 0.255 55 E C -0.530 176.016 176.600 -0.090 0.000 1.188 55 E CA -0.869 55.492 56.400 -0.065 0.000 0.940 55 E CB 0.481 30.137 29.700 -0.073 0.000 1.094 55 E HN 0.556 nan 8.360 nan 0.000 0.474 56 R N 0.656 121.067 120.500 -0.148 0.000 2.494 56 R HA -0.097 4.243 4.340 -0.000 0.000 0.291 56 R C 0.902 177.059 176.300 -0.238 0.000 0.953 56 R CA -0.312 55.637 56.100 -0.252 0.000 1.098 56 R CB 0.106 30.019 30.300 -0.645 0.000 0.911 56 R HN 0.530 nan 8.270 nan 0.000 0.407 57 L N 4.659 125.838 121.223 -0.072 0.000 2.013 57 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 57 L C 2.512 179.379 176.870 -0.005 0.000 1.073 57 L CA 1.995 56.832 54.840 -0.005 0.000 0.753 57 L CB -0.655 41.445 42.059 0.068 0.000 0.890 57 L HN 0.752 nan 8.230 nan 0.000 0.432 58 H N -1.668 117.398 119.070 -0.006 0.000 2.428 58 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 58 H C 1.804 177.130 175.328 -0.004 0.000 1.062 58 H CA 1.342 57.388 56.048 -0.004 0.000 1.350 58 H CB -0.430 29.331 29.762 -0.003 0.000 1.403 58 H HN 0.581 nan 8.280 nan 0.000 0.533 59 E N 0.948 120.845 120.200 -0.506 0.000 2.435 59 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 59 E C 0.454 176.964 176.600 -0.151 0.000 1.029 59 E CA -0.242 55.983 56.400 -0.292 0.000 0.865 59 E CB 0.349 29.827 29.700 -0.369 0.000 0.833 59 E HN 0.459 nan 8.360 nan 0.000 0.510 60 Q N -0.897 118.823 119.800 -0.133 0.000 2.352 60 Q HA 0.117 4.457 4.340 -0.000 0.000 0.260 60 Q C 0.988 176.960 176.000 -0.047 0.000 0.976 60 Q CA 0.195 55.950 55.803 -0.080 0.000 0.881 60 Q CB 1.284 29.981 28.738 -0.069 0.000 1.235 60 Q HN 0.278 nan 8.270 nan 0.000 0.419 61 G N 2.796 111.571 108.800 -0.042 0.000 2.480 61 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 61 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 61 G C -0.076 174.816 174.900 -0.013 0.000 1.200 61 G CA 0.743 45.828 45.100 -0.024 0.000 0.782 61 G HN 0.662 nan 8.290 nan 0.000 0.554 62 D N -1.606 118.780 120.400 -0.023 0.000 2.629 62 D HA 0.391 5.031 4.640 -0.000 0.000 0.250 62 D C 1.170 177.462 176.300 -0.013 0.000 1.126 62 D CA -0.188 53.806 54.000 -0.010 0.000 0.852 62 D CB 1.819 42.616 40.800 -0.005 0.000 1.335 62 D HN 0.075 nan 8.370 nan 0.000 0.518 63 S N 2.833 118.532 115.700 -0.003 0.000 2.607 63 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 63 S C 1.213 175.812 174.600 -0.003 0.000 0.969 63 S CA 0.248 58.446 58.200 -0.002 0.000 0.927 63 S CB 0.048 63.251 63.200 0.005 0.000 0.772 63 S HN 0.472 nan 8.310 nan 0.000 0.533 64 R N 0.226 120.726 120.500 -0.000 0.000 2.362 64 R HA 0.432 4.772 4.340 -0.000 0.000 0.227 64 R C -0.191 176.107 176.300 -0.003 0.000 0.905 64 R CA 0.160 56.262 56.100 0.003 0.000 1.067 64 R CB 0.197 30.504 30.300 0.013 0.000 1.078 64 R HN 0.338 nan 8.270 nan 0.000 0.516 65 L N 1.814 123.026 121.223 -0.019 0.000 2.511 65 L HA 0.338 4.678 4.340 -0.000 0.000 0.252 65 L C -0.667 176.172 176.870 -0.052 0.000 1.542 65 L CA -0.530 54.286 54.840 -0.041 0.000 0.822 65 L CB 1.003 43.015 42.059 -0.078 0.000 1.050 65 L HN -0.042 nan 8.230 nan 0.000 0.516 66 R N 1.645 122.123 120.500 -0.037 0.000 2.538 66 R HA 0.051 4.391 4.340 -0.000 0.000 0.282 66 R C 0.384 176.656 176.300 -0.047 0.000 1.009 66 R CA -0.056 56.020 56.100 -0.040 0.000 1.063 66 R CB 0.030 30.309 30.300 -0.035 0.000 0.945 66 R HN 0.428 nan 8.270 nan 0.000 0.414 67 N N 1.121 119.791 118.700 -0.050 0.000 2.725 67 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 67 N C 0.679 176.154 175.510 -0.058 0.000 1.103 67 N CA 0.825 53.845 53.050 -0.049 0.000 0.707 67 N CB -0.979 37.484 38.487 -0.040 0.000 1.043 67 N HN 0.521 nan 8.380 nan 0.000 0.553 68 L N 0.476 121.649 121.223 -0.083 0.000 2.021 68 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 68 L C 2.090 178.903 176.870 -0.095 0.000 1.074 68 L CA 2.088 56.858 54.840 -0.117 0.000 0.760 68 L CB -0.285 41.647 42.059 -0.212 0.000 0.889 68 L HN 0.248 nan 8.230 nan 0.000 0.433 69 K N -0.741 119.612 120.400 -0.080 0.000 2.001 69 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 69 K C 2.085 178.665 176.600 -0.035 0.000 1.048 69 K CA 1.366 57.621 56.287 -0.053 0.000 0.932 69 K CB -0.489 31.984 32.500 -0.045 0.000 0.715 69 K HN 0.479 nan 8.250 nan 0.000 0.437 70 A N 1.218 124.018 122.820 -0.032 0.000 1.933 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 70 A C 2.400 179.975 177.584 -0.014 0.000 1.175 70 A CA 1.363 53.388 52.037 -0.021 0.000 0.628 70 A CB -0.614 18.373 19.000 -0.021 0.000 0.814 70 A HN 0.076 nan 8.150 nan 0.000 0.444 71 V N -0.366 119.536 119.914 -0.019 0.000 2.358 71 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 71 V C 3.019 179.111 176.094 -0.003 0.000 1.047 71 V CA 1.816 64.112 62.300 -0.007 0.000 1.035 71 V CB -1.044 30.773 31.823 -0.010 0.000 0.658 71 V HN 0.607 nan 8.190 nan 0.000 0.452 72 A N -0.069 122.743 122.820 -0.015 0.000 1.930 72 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 72 A C 2.187 179.772 177.584 0.001 0.000 1.175 72 A CA 1.891 53.924 52.037 -0.007 0.000 0.627 72 A CB -0.431 18.560 19.000 -0.015 0.000 0.815 72 A HN 0.531 nan 8.150 nan 0.000 0.443 73 E N 0.536 120.736 120.200 -0.001 0.000 2.047 73 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 73 E C 2.011 178.617 176.600 0.010 0.000 0.987 73 E CA 1.653 58.055 56.400 0.004 0.000 0.799 73 E CB -0.561 29.139 29.700 0.001 0.000 0.752 73 E HN 0.423 nan 8.360 nan 0.000 0.449 74 A N 0.824 123.650 122.820 0.009 0.000 1.933 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 74 A C 2.080 179.677 177.584 0.022 0.000 1.175 74 A CA 1.706 53.752 52.037 0.015 0.000 0.628 74 A CB -0.709 18.299 19.000 0.014 0.000 0.814 74 A HN 0.281 nan 8.150 nan 0.000 0.444 75 N N -0.340 118.373 118.700 0.022 0.000 2.309 75 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 75 N C 1.549 177.074 175.510 0.026 0.000 1.018 75 N CA 1.000 54.066 53.050 0.027 0.000 0.876 75 N CB -0.189 38.314 38.487 0.026 0.000 0.972 75 N HN 0.458 nan 8.380 nan 0.000 0.434 76 E N 1.334 121.547 120.200 0.021 0.000 2.072 76 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 76 E C 1.772 178.391 176.600 0.032 0.000 0.985 76 E CA 0.821 57.236 56.400 0.025 0.000 0.801 76 E CB -0.011 29.702 29.700 0.021 0.000 0.750 76 E HN 0.386 nan 8.360 nan 0.000 0.452 77 K N 0.495 120.912 120.400 0.028 0.000 2.057 77 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 77 K C 2.228 178.849 176.600 0.036 0.000 1.049 77 K CA 0.853 57.158 56.287 0.030 0.000 0.931 77 K CB -0.262 32.253 32.500 0.024 0.000 0.714 77 K HN 0.005 nan 8.250 nan 0.000 0.440 78 L N 1.226 122.471 121.223 0.037 0.000 2.046 78 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 78 L C 2.203 179.104 176.870 0.051 0.000 1.077 78 L CA 1.852 56.718 54.840 0.043 0.000 0.747 78 L CB -0.749 41.336 42.059 0.044 0.000 0.896 78 L HN 0.126 nan 8.230 nan 0.000 0.432 79 A N -0.389 122.462 122.820 0.053 0.000 1.908 79 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 79 A C 2.460 180.094 177.584 0.082 0.000 1.181 79 A CA 2.043 54.121 52.037 0.069 0.000 0.627 79 A CB -1.212 17.827 19.000 0.065 0.000 0.818 79 A HN 0.610 nan 8.150 nan 0.000 0.445 80 A N -0.253 122.607 122.820 0.067 0.000 1.873 80 A HA 0.190 4.510 4.320 -0.000 0.000 0.215 80 A C 2.522 180.144 177.584 0.063 0.000 1.186 80 A CA 2.068 54.144 52.037 0.066 0.000 0.616 80 A CB -1.046 17.985 19.000 0.051 0.000 0.823 80 A HN 1.078 nan 8.150 nan 0.000 0.442 81 A N -0.646 122.206 122.820 0.053 0.000 1.933 81 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 81 A C 2.225 179.840 177.584 0.052 0.000 1.175 81 A CA 1.798 53.863 52.037 0.047 0.000 0.628 81 A CB -0.831 18.194 19.000 0.041 0.000 0.814 81 A HN 0.373 nan 8.150 nan 0.000 0.444 82 V N 0.541 120.491 119.914 0.060 0.000 2.379 82 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 82 V C 2.408 178.543 176.094 0.068 0.000 1.044 82 V CA 2.265 64.600 62.300 0.059 0.000 1.036 82 V CB -0.736 31.123 31.823 0.061 0.000 0.664 82 V HN 0.690 nan 8.190 nan 0.000 0.453 83 D N -0.079 120.392 120.400 0.117 0.000 2.116 83 D HA -0.271 4.369 4.640 -0.000 0.000 0.193 83 D C 2.218 178.592 176.300 0.123 0.000 0.998 83 D CA 2.003 56.126 54.000 0.205 0.000 0.836 83 D CB -0.177 40.742 40.800 0.199 0.000 0.951 83 D HN 0.525 nan 8.370 nan 0.000 0.449 84 Q N -0.211 119.636 119.800 0.078 0.000 2.050 84 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 84 Q C 2.276 178.287 176.000 0.017 0.000 0.980 84 Q CA 1.590 57.422 55.803 0.049 0.000 0.840 84 Q CB -0.026 28.738 28.738 0.043 0.000 0.898 84 Q HN 0.222 nan 8.270 nan 0.000 0.424 85 V N 0.334 120.256 119.914 0.013 0.000 2.332 85 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 85 V C 2.393 178.465 176.094 -0.037 0.000 1.055 85 V CA 1.622 63.925 62.300 0.004 0.000 1.038 85 V CB -0.457 31.379 31.823 0.023 0.000 0.651 85 V HN 0.275 nan 8.190 nan 0.000 0.450 86 V N -0.666 119.183 119.914 -0.109 0.000 2.343 86 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 86 V C 2.397 178.336 176.094 -0.258 0.000 1.051 86 V CA 2.051 64.198 62.300 -0.254 0.000 1.036 86 V CB -0.764 30.714 31.823 -0.576 0.000 0.654 86 V HN 0.560 nan 8.190 nan 0.000 0.451 87 Q N -0.407 119.282 119.800 -0.184 0.000 2.170 87 Q HA -0.131 4.208 4.340 -0.000 0.000 0.203 87 Q C 2.264 178.246 176.000 -0.030 0.000 0.976 87 Q CA 1.125 56.893 55.803 -0.058 0.000 0.858 87 Q CB -0.139 28.625 28.738 0.043 0.000 0.907 87 Q HN 0.555 nan 8.270 nan 0.000 0.433 88 R N -0.578 119.909 120.500 -0.022 0.000 2.323 88 R HA 0.030 4.370 4.340 -0.000 0.000 0.198 88 R C 0.770 177.071 176.300 0.001 0.000 0.988 88 R CA 0.590 56.689 56.100 -0.002 0.000 1.041 88 R CB 0.224 30.530 30.300 0.009 0.000 0.926 88 R HN 0.356 nan 8.270 nan 0.000 0.476 89 G N 1.866 110.656 108.800 -0.017 0.000 2.176 89 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 89 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 89 G C -0.100 174.826 174.900 0.043 0.000 1.024 89 G CA 0.154 45.256 45.100 0.004 0.000 0.755 89 G HN 0.301 nan 8.290 nan 0.000 0.507 90 R N -1.330 119.198 120.500 0.046 0.000 2.828 90 R HA 0.657 4.997 4.340 -0.000 0.000 0.264 90 R C -0.477 175.910 176.300 0.145 0.000 1.022 90 R CA -1.038 55.123 56.100 0.101 0.000 1.021 90 R CB 1.124 31.472 30.300 0.080 0.000 1.163 90 R HN 0.144 nan 8.270 nan 0.000 0.494 91 F N 4.468 124.447 119.950 0.048 0.000 2.445 91 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 91 F C -2.020 173.816 175.800 0.060 0.000 1.101 91 F CA -2.528 55.519 58.000 0.079 0.000 1.177 91 F CB 0.907 39.968 39.000 0.102 0.000 1.110 91 F HN 0.254 nan 8.300 nan 0.000 0.522 92 P HA 0.175 nan 4.420 nan 0.000 0.293 92 P C -1.253 176.195 177.300 0.247 0.000 1.313 92 P CA -0.365 62.791 63.100 0.093 0.000 0.787 92 P CB 1.699 33.393 31.700 -0.010 0.000 0.910 93 L N 6.226 127.659 121.223 0.351 0.000 2.301 93 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 93 L C -0.881 176.123 176.870 0.223 0.000 1.022 93 L CA -0.659 54.418 54.840 0.395 0.000 0.854 93 L CB 1.175 43.418 42.059 0.307 0.000 1.226 93 L HN 0.041 nan 8.230 nan 0.000 0.429 94 V N 6.347 126.391 119.914 0.218 0.000 2.407 94 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 94 V C 0.181 176.361 176.094 0.143 0.000 1.037 94 V CA -0.484 61.905 62.300 0.148 0.000 0.900 94 V CB 1.291 33.193 31.823 0.131 0.000 0.983 94 V HN 0.544 nan 8.190 nan 0.000 0.459 95 L N 4.981 126.259 121.223 0.093 0.000 2.287 95 L HA 0.737 5.077 4.340 -0.000 0.000 0.287 95 L C 0.775 177.669 176.870 0.040 0.000 1.022 95 L CA -0.185 54.699 54.840 0.073 0.000 0.814 95 L CB 1.444 43.522 42.059 0.031 0.000 1.217 95 L HN 0.755 nan 8.230 nan 0.000 0.420 96 G N 1.016 109.835 108.800 0.033 0.000 2.613 96 G HA2 0.735 4.695 3.960 -0.000 0.000 0.303 96 G HA3 0.735 4.695 3.960 -0.000 0.000 0.303 96 G C -0.162 174.741 174.900 0.005 0.000 1.312 96 G CA -0.413 44.696 45.100 0.015 0.000 1.036 96 G HN 0.915 nan 8.290 nan 0.000 0.513 97 G N -0.572 108.232 108.800 0.006 0.000 2.785 97 G HA2 0.298 4.258 3.960 -0.000 0.000 0.686 97 G HA3 0.298 4.258 3.960 -0.000 0.000 0.686 97 G C -0.375 174.542 174.900 0.028 0.000 1.155 97 G CA 0.125 45.235 45.100 0.018 0.000 0.760 97 G HN 1.286 nan 8.290 nan 0.000 0.624 98 D N -0.300 120.132 120.400 0.054 0.000 2.360 98 D HA 0.277 4.917 4.640 -0.000 0.000 0.242 98 D C 1.185 177.582 176.300 0.161 0.000 1.184 98 D CA -0.076 53.992 54.000 0.113 0.000 0.930 98 D CB 0.459 41.332 40.800 0.122 0.000 1.161 98 D HN 0.630 nan 8.370 nan 0.000 0.447 99 H N -0.943 118.210 119.070 0.138 0.000 2.541 99 H HA -0.131 4.425 4.556 -0.000 0.000 0.289 99 H C 1.646 177.064 175.328 0.151 0.000 1.054 99 H CA 0.836 56.948 56.048 0.108 0.000 1.250 99 H CB 0.309 30.130 29.762 0.098 0.000 1.369 99 H HN 0.498 nan 8.280 nan 0.000 0.578 100 S N 0.403 116.275 115.700 0.286 0.000 2.474 100 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 100 S C 2.030 176.728 174.600 0.162 0.000 0.997 100 S CA 0.894 59.212 58.200 0.197 0.000 0.949 100 S CB -0.699 62.584 63.200 0.139 0.000 0.766 100 S HN 0.666 nan 8.310 nan 0.000 0.517 101 I N -0.724 119.944 120.570 0.162 0.000 2.756 101 I HA 0.162 4.332 4.170 -0.000 0.000 0.262 101 I C 2.336 178.539 176.117 0.142 0.000 1.225 101 I CA 0.814 62.188 61.300 0.122 0.000 1.472 101 I CB -0.661 37.394 38.000 0.093 0.000 1.094 101 I HN 0.271 nan 8.210 nan 0.000 0.454 102 A N 2.201 125.155 122.820 0.223 0.000 1.972 102 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 102 A C 2.273 179.955 177.584 0.164 0.000 1.169 102 A CA 1.696 53.880 52.037 0.245 0.000 0.635 102 A CB -0.843 18.405 19.000 0.414 0.000 0.810 102 A HN 0.577 nan 8.150 nan 0.000 0.446 103 I N -0.418 120.234 120.570 0.137 0.000 2.163 103 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 103 I C 2.677 178.816 176.117 0.035 0.000 1.085 103 I CA 1.349 62.691 61.300 0.070 0.000 1.347 103 I CB -0.594 37.437 38.000 0.051 0.000 1.044 103 I HN 0.402 nan 8.210 nan 0.000 0.408 104 G N -0.166 108.662 108.800 0.047 0.000 2.403 104 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 104 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 104 G C 1.644 176.564 174.900 0.034 0.000 1.154 104 G CA 1.134 46.256 45.100 0.037 0.000 0.784 104 G HN 0.284 nan 8.290 nan 0.000 0.538 105 T N 1.560 116.133 114.554 0.032 0.000 2.674 105 T HA -0.045 4.304 4.350 -0.000 0.000 0.265 105 T C 2.406 177.058 174.700 -0.080 0.000 1.039 105 T CA 0.875 62.971 62.100 -0.008 0.000 1.150 105 T CB -0.280 68.591 68.868 0.005 0.000 0.864 105 T HN 0.119 nan 8.240 nan 0.000 0.427 106 L N 0.748 121.904 121.223 -0.112 0.000 2.131 106 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 106 L C 2.975 179.857 176.870 0.021 0.000 1.092 106 L CA 1.016 55.793 54.840 -0.104 0.000 0.759 106 L CB -0.608 41.427 42.059 -0.040 0.000 0.903 106 L HN 0.267 nan 8.230 nan 0.000 0.435 107 A N -0.000 122.829 122.820 0.015 0.000 1.930 107 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 107 A C 2.340 180.051 177.584 0.212 0.000 1.175 107 A CA 1.679 53.734 52.037 0.031 0.000 0.627 107 A CB -0.969 18.007 19.000 -0.040 0.000 0.815 107 A HN 0.439 nan 8.150 nan 0.000 0.443 108 G N -1.381 107.511 108.800 0.153 0.000 2.551 108 G HA2 0.143 4.103 3.960 -0.000 0.000 0.216 108 G HA3 0.143 4.103 3.960 -0.000 0.000 0.216 108 G C 1.318 176.383 174.900 0.275 0.000 1.137 108 G CA 1.062 46.279 45.100 0.194 0.000 0.798 108 G HN 0.294 nan 8.290 nan 0.000 0.536 109 V N 1.015 121.061 119.914 0.220 0.000 2.436 109 V HA 0.116 4.236 4.120 -0.000 0.000 0.240 109 V C 3.187 179.529 176.094 0.413 0.000 1.040 109 V CA 1.436 63.905 62.300 0.282 0.000 1.052 109 V CB -0.445 31.415 31.823 0.062 0.000 0.707 109 V HN 0.369 nan 8.190 nan 0.000 0.469 110 A N 1.722 124.722 122.820 0.299 0.000 1.927 110 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 110 A C 2.142 179.881 177.584 0.259 0.000 1.185 110 A CA 2.702 54.930 52.037 0.319 0.000 0.639 110 A CB -0.632 18.553 19.000 0.308 0.000 0.820 110 A HN 0.767 nan 8.150 nan 0.000 0.451 111 K N -1.090 119.361 120.400 0.085 0.000 2.281 111 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 111 K C 1.327 177.740 176.600 -0.313 0.000 1.046 111 K CA 1.802 57.875 56.287 -0.357 0.000 0.938 111 K CB -0.512 31.584 32.500 -0.673 0.000 0.737 111 K HN 0.679 nan 8.250 nan 0.000 0.458 112 H N -1.057 117.995 119.070 -0.030 0.000 2.539 112 H HA 0.125 4.681 4.556 -0.000 0.000 0.269 112 H C -0.403 174.645 175.328 -0.466 0.000 0.980 112 H CA 0.247 56.163 56.048 -0.221 0.000 1.152 112 H CB 0.060 29.665 29.762 -0.262 0.000 1.407 112 H HN 0.165 nan 8.280 nan 0.000 0.564 113 Y N -0.057 120.285 120.300 0.071 0.000 2.499 113 Y HA 0.165 4.715 4.550 -0.000 0.000 0.347 113 Y C 1.371 177.284 175.900 0.022 0.000 0.987 113 Y CA -0.878 57.250 58.100 0.048 0.000 1.044 113 Y CB 1.812 40.306 38.460 0.056 0.000 1.245 113 Y HN -0.129 nan 8.280 nan 0.000 0.461 114 E N 1.431 121.718 120.200 0.145 0.000 2.072 114 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 114 E C -0.170 176.495 176.600 0.108 0.000 0.982 114 E CA 1.051 57.503 56.400 0.088 0.000 0.803 114 E CB 0.260 29.992 29.700 0.054 0.000 0.755 114 E HN 0.530 nan 8.360 nan 0.000 0.453 115 R N 0.729 121.290 120.500 0.101 0.000 2.734 115 R HA 0.213 4.553 4.340 -0.000 0.000 0.268 115 R C -1.271 175.004 176.300 -0.042 0.000 1.785 115 R CA -0.397 55.709 56.100 0.010 0.000 1.461 115 R CB 0.947 31.146 30.300 -0.169 0.000 1.308 115 R HN -0.043 nan 8.270 nan 0.000 0.586 116 L N 1.635 122.897 121.223 0.066 0.000 2.410 116 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 116 L C 0.394 177.274 176.870 0.017 0.000 1.144 116 L CA 0.525 55.350 54.840 -0.025 0.000 0.863 116 L CB 0.965 43.019 42.059 -0.008 0.000 1.140 116 L HN 0.560 nan 8.230 nan 0.000 0.463 117 G N 4.279 113.065 108.800 -0.023 0.000 2.437 117 G HA2 0.610 4.570 3.960 -0.000 0.000 0.319 117 G HA3 0.610 4.570 3.960 -0.000 0.000 0.319 117 G C -1.438 173.542 174.900 0.133 0.000 1.158 117 G CA -0.507 44.642 45.100 0.081 0.000 0.899 117 G HN 0.579 nan 8.290 nan 0.000 0.502 118 V N 1.260 121.297 119.914 0.205 0.000 2.760 118 V HA 0.412 4.532 4.120 -0.000 0.000 0.309 118 V C -0.497 175.747 176.094 0.251 0.000 1.077 118 V CA -0.537 61.916 62.300 0.254 0.000 0.910 118 V CB 1.913 33.943 31.823 0.344 0.000 1.008 118 V HN 0.648 nan 8.190 nan 0.000 0.424 119 I N 3.756 124.449 120.570 0.205 0.000 2.355 119 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 119 I C -0.799 175.461 176.117 0.238 0.000 0.999 119 I CA -0.241 61.178 61.300 0.198 0.000 1.163 119 I CB 1.394 39.460 38.000 0.110 0.000 1.316 119 I HN 0.652 nan 8.210 nan 0.000 0.454 120 W N 8.068 129.421 121.300 0.088 0.000 2.289 120 W HA 0.245 4.905 4.660 -0.000 0.000 0.342 120 W C -1.186 175.398 176.519 0.108 0.000 0.958 120 W CA -0.711 56.691 57.345 0.095 0.000 1.492 120 W CB 0.944 30.441 29.460 0.062 0.000 1.336 120 W HN 0.438 nan 8.180 nan 0.000 0.371 121 Y N 5.700 125.954 120.300 -0.076 0.000 2.585 121 Y HA 0.175 4.725 4.550 -0.000 0.000 0.354 121 Y C -0.076 175.778 175.900 -0.077 0.000 1.024 121 Y CA 1.174 59.229 58.100 -0.075 0.000 1.321 121 Y CB 0.000 38.357 38.460 -0.173 0.000 1.151 121 Y HN 0.283 nan 8.280 nan 0.000 0.525 122 D N 2.594 122.985 120.400 -0.015 0.000 2.683 122 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 122 D C -0.460 175.844 176.300 0.007 0.000 1.238 122 D CA -0.062 53.986 54.000 0.078 0.000 0.759 122 D CB 1.907 42.889 40.800 0.304 0.000 1.349 122 D HN 0.461 nan 8.370 nan 0.000 0.426 123 A N 1.108 123.912 122.820 -0.026 0.000 2.132 123 A HA 0.168 4.488 4.320 -0.000 0.000 0.213 123 A C 0.332 177.709 177.584 -0.345 0.000 1.154 123 A CA 0.965 52.868 52.037 -0.222 0.000 0.753 123 A CB -0.177 18.622 19.000 -0.335 0.000 0.826 123 A HN 0.540 nan 8.150 nan 0.000 0.469 124 H N -3.681 115.428 119.070 0.065 0.000 2.754 124 H HA 0.558 5.114 4.556 -0.000 0.000 0.352 124 H C 1.429 176.791 175.328 0.057 0.000 1.213 124 H CA -0.042 56.030 56.048 0.040 0.000 1.244 124 H CB 1.361 31.133 29.762 0.016 0.000 1.843 124 H HN 0.036 nan 8.280 nan 0.000 0.587 125 G N -1.107 107.755 108.800 0.104 0.000 2.656 125 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.211 125 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.211 125 G C -0.310 174.434 174.900 -0.259 0.000 1.137 125 G CA 0.190 45.245 45.100 -0.075 0.000 0.802 125 G HN 0.767 nan 8.290 nan 0.000 0.527 126 D N -0.698 119.599 120.400 -0.172 0.000 2.811 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.231 126 D C 1.246 177.284 176.300 -0.437 0.000 1.157 126 D CA 1.191 55.034 54.000 -0.263 0.000 0.716 126 D CB -1.589 39.118 40.800 -0.155 0.000 1.077 126 D HN 0.608 nan 8.370 nan 0.000 0.428 127 V N -2.910 116.723 119.914 -0.468 0.000 2.940 127 V HA 0.318 4.438 4.120 -0.000 0.000 0.366 127 V C 0.662 176.341 176.094 -0.692 0.000 1.353 127 V CA -0.802 61.061 62.300 -0.728 0.000 1.232 127 V CB 0.560 31.777 31.823 -1.009 0.000 1.278 127 V HN -0.051 nan 8.190 nan 0.000 0.546 128 N N 2.212 120.680 118.700 -0.386 0.000 2.463 128 N HA 0.640 5.380 4.740 -0.000 0.000 0.270 128 N C 0.388 175.785 175.510 -0.188 0.000 1.205 128 N CA 0.601 53.499 53.050 -0.253 0.000 0.974 128 N CB 2.074 40.474 38.487 -0.146 0.000 1.197 128 N HN 0.761 nan 8.380 nan 0.000 0.504 129 T N -3.849 110.645 114.554 -0.101 0.000 2.858 129 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 129 T C 0.995 175.692 174.700 -0.005 0.000 1.052 129 T CA -0.509 61.575 62.100 -0.026 0.000 1.009 129 T CB 1.026 69.908 68.868 0.023 0.000 1.241 129 T HN 0.304 nan 8.240 nan 0.000 0.542 130 A N 0.015 122.850 122.820 0.026 0.000 2.019 130 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 130 A C 1.990 179.586 177.584 0.020 0.000 1.164 130 A CA 1.652 53.705 52.037 0.027 0.000 0.644 130 A CB -1.067 17.964 19.000 0.052 0.000 0.805 130 A HN 0.868 nan 8.150 nan 0.000 0.449 131 E N -0.588 119.626 120.200 0.023 0.000 2.107 131 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 131 E C 2.206 178.810 176.600 0.007 0.000 0.982 131 E CA 1.748 58.159 56.400 0.019 0.000 0.809 131 E CB -0.310 29.407 29.700 0.027 0.000 0.756 131 E HN 0.799 nan 8.360 nan 0.000 0.459 132 T N -2.930 111.621 114.554 -0.005 0.000 3.037 132 T HA 0.122 4.471 4.350 -0.000 0.000 0.252 132 T C 1.229 175.914 174.700 -0.026 0.000 1.073 132 T CA 0.001 62.090 62.100 -0.018 0.000 1.091 132 T CB 0.036 68.883 68.868 -0.036 0.000 0.935 132 T HN -0.005 nan 8.240 nan 0.000 0.488 133 S N 3.680 119.364 115.700 -0.026 0.000 2.544 133 S HA 0.173 4.643 4.470 -0.000 0.000 0.290 133 S C -1.028 173.566 174.600 -0.010 0.000 1.276 133 S CA -1.037 57.148 58.200 -0.024 0.000 1.075 133 S CB 0.801 63.992 63.200 -0.016 0.000 0.849 133 S HN 0.325 nan 8.310 nan 0.000 0.494 134 P HA 0.112 nan 4.420 nan 0.000 0.251 134 P C 0.586 177.889 177.300 0.004 0.000 1.223 134 P CA 0.223 63.322 63.100 -0.001 0.000 0.796 134 P CB 0.225 31.925 31.700 0.000 0.000 1.068 135 S N -2.457 113.247 115.700 0.007 0.000 2.631 135 S HA 0.392 4.862 4.470 -0.000 0.000 0.246 135 S C 1.628 176.233 174.600 0.008 0.000 1.068 135 S CA 0.681 58.888 58.200 0.011 0.000 0.995 135 S CB -0.529 62.687 63.200 0.025 0.000 0.944 135 S HN 0.203 nan 8.310 nan 0.000 0.529 136 G N 2.079 110.884 108.800 0.008 0.000 2.179 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 136 G C -0.347 174.556 174.900 0.005 0.000 0.977 136 G CA 0.039 45.141 45.100 0.003 0.000 0.641 136 G HN 0.521 nan 8.290 nan 0.000 0.533 137 N N 0.389 119.104 118.700 0.025 0.000 2.430 137 N HA 0.416 5.156 4.740 -0.000 0.000 0.265 137 N C 1.714 177.289 175.510 0.107 0.000 1.100 137 N CA -0.340 52.732 53.050 0.035 0.000 0.961 137 N CB 0.908 39.410 38.487 0.024 0.000 1.075 137 N HN 0.218 nan 8.380 nan 0.000 0.478 138 I N 1.285 121.894 120.570 0.065 0.000 2.567 138 I HA -0.258 3.912 4.170 -0.000 0.000 0.257 138 I C 1.862 178.073 176.117 0.157 0.000 1.184 138 I CA 0.924 62.269 61.300 0.076 0.000 1.451 138 I CB -0.349 37.671 38.000 0.033 0.000 1.089 138 I HN 0.676 nan 8.210 nan 0.000 0.441 139 H N -0.391 118.691 119.070 0.020 0.000 2.561 139 H HA 0.044 4.600 4.556 -0.000 0.000 0.278 139 H C 1.837 177.192 175.328 0.044 0.000 1.014 139 H CA 0.645 56.732 56.048 0.065 0.000 1.211 139 H CB -0.195 29.615 29.762 0.080 0.000 1.365 139 H HN 0.259 nan 8.280 nan 0.000 0.594 140 G N 0.162 108.979 108.800 0.028 0.000 3.337 140 G HA2 0.195 4.155 3.960 -0.000 0.000 0.246 140 G HA3 0.195 4.155 3.960 -0.000 0.000 0.246 140 G C 0.830 175.657 174.900 -0.122 0.000 1.131 140 G CA -0.263 44.747 45.100 -0.150 0.000 0.773 140 G HN 0.443 nan 8.290 nan 0.000 0.544 141 M N 0.246 119.801 119.600 -0.075 0.000 2.289 141 M HA 0.179 4.659 4.480 -0.000 0.000 0.335 141 M C -1.163 175.066 176.300 -0.117 0.000 0.961 141 M CA -0.418 54.812 55.300 -0.116 0.000 1.018 141 M CB 0.984 33.551 32.600 -0.056 0.000 1.678 141 M HN -0.089 nan 8.290 nan 0.000 0.589 142 P HA -0.186 nan 4.420 nan 0.000 0.216 142 P C 1.574 178.789 177.300 -0.141 0.000 1.150 142 P CA 1.205 64.299 63.100 -0.011 0.000 0.837 142 P CB 0.157 31.951 31.700 0.156 0.000 0.786 143 L N 0.305 121.241 121.223 -0.479 0.000 2.027 143 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 143 L C 2.649 179.329 176.870 -0.317 0.000 1.074 143 L CA 2.086 56.506 54.840 -0.699 0.000 0.745 143 L CB -1.760 39.507 42.059 -1.320 0.000 0.898 143 L HN -0.073 nan 8.230 nan 0.000 0.433 144 A N -0.439 122.177 122.820 -0.340 0.000 1.883 144 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 144 A C 2.458 180.088 177.584 0.076 0.000 1.186 144 A CA 2.106 54.034 52.037 -0.181 0.000 0.624 144 A CB -1.281 17.445 19.000 -0.457 0.000 0.822 144 A HN 0.574 nan 8.150 nan 0.000 0.444 145 A N -0.576 122.238 122.820 -0.010 0.000 1.908 145 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 145 A C 2.409 179.998 177.584 0.009 0.000 1.181 145 A CA 2.177 54.225 52.037 0.019 0.000 0.627 145 A CB -0.857 18.144 19.000 0.001 0.000 0.818 145 A HN 0.474 nan 8.150 nan 0.000 0.445 146 S N -0.430 115.271 115.700 0.001 0.000 2.423 146 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 146 S C 1.460 176.083 174.600 0.038 0.000 1.014 146 S CA 0.919 59.121 58.200 0.004 0.000 0.965 146 S CB -0.286 62.930 63.200 0.027 0.000 0.785 146 S HN 0.501 nan 8.310 nan 0.000 0.495 147 L N 0.749 122.043 121.223 0.119 0.000 2.599 147 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 147 L C 1.612 178.541 176.870 0.099 0.000 1.141 147 L CA 0.368 55.343 54.840 0.225 0.000 0.877 147 L CB -0.371 41.965 42.059 0.461 0.000 1.009 147 L HN 0.507 nan 8.230 nan 0.000 0.447 148 G N -0.363 108.411 108.800 -0.043 0.000 2.141 148 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 148 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 148 G C -0.048 174.561 174.900 -0.484 0.000 0.984 148 G CA -0.480 44.440 45.100 -0.299 0.000 0.660 148 G HN 0.201 nan 8.290 nan 0.000 0.525 149 F N 0.847 120.833 119.950 0.060 0.000 2.375 149 F HA 0.663 5.190 4.527 -0.000 0.000 0.361 149 F C 0.925 176.745 175.800 0.032 0.000 1.117 149 F CA 0.306 58.357 58.000 0.085 0.000 1.037 149 F CB 1.790 40.938 39.000 0.247 0.000 1.192 149 F HN 0.625 nan 8.300 nan 0.000 0.452 150 G N 1.255 110.142 108.800 0.145 0.000 2.350 150 G HA2 0.016 3.976 3.960 -0.000 0.000 0.282 150 G HA3 0.016 3.976 3.960 -0.000 0.000 0.282 150 G C -1.800 173.145 174.900 0.075 0.000 1.314 150 G CA -1.198 43.964 45.100 0.102 0.000 0.915 150 G HN 0.652 nan 8.290 nan 0.000 0.499 151 H N 2.568 121.641 119.070 0.005 0.000 2.848 151 H HA 0.214 4.770 4.556 -0.000 0.000 0.341 151 H C -0.924 174.393 175.328 -0.018 0.000 1.060 151 H CA -0.294 55.751 56.048 -0.005 0.000 1.444 151 H CB 1.815 31.574 29.762 -0.005 0.000 1.446 151 H HN 0.198 nan 8.280 nan 0.000 0.583 152 P HA -0.170 nan 4.420 nan 0.000 0.218 152 P C 1.055 178.408 177.300 0.088 0.000 1.146 152 P CA 1.659 64.718 63.100 -0.069 0.000 0.813 152 P CB 0.022 31.621 31.700 -0.170 0.000 0.778 153 A N -0.491 122.549 122.820 0.366 0.000 2.019 153 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 153 A C 2.318 179.964 177.584 0.102 0.000 1.164 153 A CA 1.223 53.393 52.037 0.223 0.000 0.644 153 A CB -1.242 17.864 19.000 0.177 0.000 0.805 153 A HN 0.192 nan 8.150 nan 0.000 0.449 154 L N -1.170 120.122 121.223 0.115 0.000 2.316 154 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 154 L C 2.741 179.611 176.870 0.000 0.000 1.070 154 L CA 1.291 56.155 54.840 0.041 0.000 0.820 154 L CB -0.565 41.520 42.059 0.044 0.000 0.992 154 L HN 0.513 nan 8.230 nan 0.000 0.466 155 T N -3.589 110.963 114.554 -0.004 0.000 2.995 155 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 155 T C 1.583 176.220 174.700 -0.105 0.000 1.091 155 T CA 0.594 62.657 62.100 -0.061 0.000 1.128 155 T CB -0.011 68.814 68.868 -0.073 0.000 0.891 155 T HN 0.134 nan 8.240 nan 0.000 0.492 156 Q N 0.451 120.207 119.800 -0.073 0.000 2.247 156 Q HA 0.352 4.692 4.340 -0.000 0.000 0.204 156 Q C 0.442 176.387 176.000 -0.092 0.000 0.872 156 Q CA -0.261 55.490 55.803 -0.086 0.000 0.951 156 Q CB 0.107 28.820 28.738 -0.041 0.000 1.099 156 Q HN 0.511 nan 8.270 nan 0.000 0.501 157 I N 1.061 121.575 120.570 -0.094 0.000 2.845 157 I HA -0.088 4.082 4.170 -0.000 0.000 0.296 157 I C 1.518 177.569 176.117 -0.110 0.000 1.216 157 I CA 1.611 62.868 61.300 -0.071 0.000 1.438 157 I CB -0.341 37.625 38.000 -0.056 0.000 1.342 157 I HN 0.496 nan 8.210 nan 0.000 0.577 158 G N 4.660 113.456 108.800 -0.008 0.000 2.179 158 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 158 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 158 G C 0.997 176.007 174.900 0.184 0.000 0.977 158 G CA 0.353 45.508 45.100 0.092 0.000 0.641 158 G HN 1.781 nan 8.290 nan 0.000 0.533 159 G N -1.696 107.154 108.800 0.082 0.000 2.160 159 G HA2 0.187 4.147 3.960 -0.000 0.000 0.244 159 G HA3 0.187 4.147 3.960 -0.000 0.000 0.244 159 G C 0.171 175.198 174.900 0.212 0.000 1.022 159 G CA 1.307 46.477 45.100 0.118 0.000 0.741 159 G HN 2.504 nan 8.290 nan 0.000 0.508 160 Y N -2.508 117.784 120.300 -0.014 0.000 2.677 160 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 160 Y C -0.439 175.450 175.900 -0.019 0.000 1.196 160 Y CA -1.183 56.905 58.100 -0.019 0.000 1.059 160 Y CB 0.827 39.274 38.460 -0.021 0.000 1.315 160 Y HN 1.231 nan 8.280 nan 0.000 0.455 161 S N 1.292 117.010 115.700 0.031 0.000 2.558 161 S HA 0.778 5.248 4.470 -0.000 0.000 0.277 161 S C -3.355 171.252 174.600 0.011 0.000 1.143 161 S CA -0.937 57.220 58.200 -0.072 0.000 0.865 161 S CB 1.565 64.691 63.200 -0.122 0.000 1.102 161 S HN 0.921 nan 8.310 nan 0.000 0.454 162 P HA 0.612 nan 4.420 nan 0.000 0.280 162 P C -0.155 177.174 177.300 0.048 0.000 1.272 162 P CA -0.618 62.462 63.100 -0.033 0.000 0.819 162 P CB 1.120 32.799 31.700 -0.036 0.000 1.122 163 K N -0.140 120.268 120.400 0.015 0.000 2.167 163 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 163 K C 1.017 177.714 176.600 0.162 0.000 1.052 163 K CA 1.002 57.358 56.287 0.115 0.000 0.956 163 K CB -0.245 32.272 32.500 0.027 0.000 0.735 163 K HN 0.521 nan 8.250 nan 0.000 0.451 164 I N -2.871 117.776 120.570 0.129 0.000 3.191 164 I HA 0.428 4.598 4.170 -0.000 0.000 0.313 164 I C -1.557 174.639 176.117 0.132 0.000 1.193 164 I CA -1.020 60.377 61.300 0.162 0.000 0.968 164 I CB 1.993 40.097 38.000 0.174 0.000 1.262 164 I HN -0.165 nan 8.210 nan 0.000 0.456 165 K N 2.616 123.089 120.400 0.122 0.000 2.156 165 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 165 K C -2.098 174.487 176.600 -0.025 0.000 0.950 165 K CA -1.439 54.845 56.287 -0.005 0.000 0.849 165 K CB 1.646 34.044 32.500 -0.171 0.000 1.100 165 K HN 0.294 nan 8.250 nan 0.000 0.434 166 P HA -0.274 nan 4.420 nan 0.000 0.216 166 P C 0.786 178.085 177.300 -0.002 0.000 1.150 166 P CA 1.336 64.432 63.100 -0.007 0.000 0.843 166 P CB 0.160 31.825 31.700 -0.058 0.000 0.787 167 E N -0.690 119.454 120.200 -0.092 0.000 2.516 167 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 167 E C 0.490 177.176 176.600 0.144 0.000 1.069 167 E CA 1.069 57.463 56.400 -0.011 0.000 0.876 167 E CB -1.063 28.561 29.700 -0.126 0.000 0.843 167 E HN 0.517 nan 8.360 nan 0.000 0.530 168 H N -0.159 119.007 119.070 0.160 0.000 2.528 168 H HA 0.337 4.893 4.556 -0.000 0.000 0.282 168 H C -0.464 174.982 175.328 0.197 0.000 1.097 168 H CA -0.596 55.549 56.048 0.162 0.000 1.121 168 H CB 1.153 30.973 29.762 0.097 0.000 1.590 168 H HN -0.093 nan 8.280 nan 0.000 0.553 169 V N 1.747 121.834 119.914 0.289 0.000 2.628 169 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 169 V C -0.330 175.874 176.094 0.184 0.000 1.045 169 V CA -0.853 61.579 62.300 0.220 0.000 0.905 169 V CB 2.505 34.408 31.823 0.133 0.000 0.997 169 V HN -0.050 nan 8.190 nan 0.000 0.436 170 V N 5.645 125.672 119.914 0.189 0.000 2.524 170 V HA 0.457 4.577 4.120 -0.000 0.000 0.297 170 V C -0.490 175.718 176.094 0.189 0.000 1.035 170 V CA -0.432 61.956 62.300 0.147 0.000 0.867 170 V CB 1.703 33.637 31.823 0.185 0.000 1.004 170 V HN 0.646 nan 8.190 nan 0.000 0.426 171 L N 5.835 127.140 121.223 0.138 0.000 2.312 171 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 171 L C -0.567 176.399 176.870 0.160 0.000 1.070 171 L CA -0.141 54.798 54.840 0.165 0.000 0.805 171 L CB 1.371 43.478 42.059 0.079 0.000 1.174 171 L HN 0.495 nan 8.230 nan 0.000 0.434 172 I N 2.307 122.943 120.570 0.110 0.000 2.499 172 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 172 I C 0.672 176.667 176.117 -0.203 0.000 1.048 172 I CA -0.383 60.913 61.300 -0.007 0.000 1.062 172 I CB 1.922 39.890 38.000 -0.054 0.000 1.238 172 I HN 0.783 nan 8.210 nan 0.000 0.426 173 G N 4.152 112.855 108.800 -0.162 0.000 2.141 173 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 173 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 173 G C 0.054 174.881 174.900 -0.122 0.000 0.984 173 G CA -0.316 44.660 45.100 -0.207 0.000 0.660 173 G HN 0.437 nan 8.290 nan 0.000 0.525 174 V N 1.215 121.093 119.914 -0.061 0.000 2.599 174 V HA 0.414 4.534 4.120 -0.000 0.000 0.300 174 V C 1.461 177.516 176.094 -0.064 0.000 1.034 174 V CA 1.322 63.590 62.300 -0.053 0.000 1.115 174 V CB 1.125 32.939 31.823 -0.016 0.000 0.934 174 V HN 0.709 nan 8.190 nan 0.000 0.485 175 R N 1.718 122.155 120.500 -0.106 0.000 2.496 175 R HA 0.313 4.653 4.340 -0.000 0.000 0.369 175 R C 0.029 176.270 176.300 -0.098 0.000 0.896 175 R CA -0.048 56.000 56.100 -0.087 0.000 1.147 175 R CB 0.608 30.857 30.300 -0.085 0.000 1.697 175 R HN 0.525 nan 8.270 nan 0.000 0.518 176 S N 1.338 116.967 115.700 -0.119 0.000 2.511 176 S HA 0.450 4.920 4.470 -0.000 0.000 0.233 176 S C -1.306 173.315 174.600 0.035 0.000 1.104 176 S CA -0.588 57.581 58.200 -0.051 0.000 1.129 176 S CB 0.549 63.697 63.200 -0.085 0.000 1.159 176 S HN 0.273 nan 8.310 nan 0.000 0.451 177 L N 3.497 124.731 121.223 0.018 0.000 2.341 177 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 177 L C -0.406 176.468 176.870 0.008 0.000 1.005 177 L CA -1.006 53.842 54.840 0.014 0.000 0.818 177 L CB 1.722 43.773 42.059 -0.013 0.000 1.259 177 L HN 0.512 nan 8.230 nan 0.000 0.418 178 D N 1.996 122.395 120.400 -0.000 0.000 2.339 178 D HA 0.026 4.666 4.640 -0.000 0.000 0.245 178 D C 0.883 177.174 176.300 -0.016 0.000 1.115 178 D CA -0.331 53.665 54.000 -0.008 0.000 0.917 178 D CB 1.379 42.167 40.800 -0.018 0.000 1.192 178 D HN 0.448 nan 8.370 nan 0.000 0.428 179 E N 1.403 121.595 120.200 -0.013 0.000 2.097 179 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 179 E C 1.989 178.582 176.600 -0.013 0.000 1.000 179 E CA 1.226 57.618 56.400 -0.013 0.000 0.804 179 E CB -0.455 29.239 29.700 -0.011 0.000 0.740 179 E HN 0.711 nan 8.360 nan 0.000 0.454 180 G N 1.074 109.865 108.800 -0.015 0.000 2.432 180 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 180 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 180 G C 1.450 176.347 174.900 -0.005 0.000 1.135 180 G CA 0.711 45.806 45.100 -0.010 0.000 0.767 180 G HN 0.305 nan 8.290 nan 0.000 0.550 181 E N 0.314 120.490 120.200 -0.039 0.000 2.107 181 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 181 E C 2.484 179.086 176.600 0.002 0.000 0.982 181 E CA 0.667 57.031 56.400 -0.061 0.000 0.809 181 E CB -0.046 29.591 29.700 -0.104 0.000 0.756 181 E HN 0.366 nan 8.360 nan 0.000 0.459 182 K N 1.110 121.505 120.400 -0.009 0.000 2.097 182 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 182 K C 2.191 178.788 176.600 -0.005 0.000 1.049 182 K CA 1.030 57.309 56.287 -0.012 0.000 0.933 182 K CB -0.062 32.425 32.500 -0.022 0.000 0.717 182 K HN -0.043 nan 8.250 nan 0.000 0.442 183 K N 0.625 121.028 120.400 0.004 0.000 2.025 183 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 183 K C 2.057 178.654 176.600 -0.005 0.000 1.049 183 K CA 1.173 57.455 56.287 -0.009 0.000 0.933 183 K CB -0.190 32.306 32.500 -0.007 0.000 0.714 183 K HN 0.010 nan 8.250 nan 0.000 0.438 184 F N 1.879 121.742 119.950 -0.145 0.000 2.069 184 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 184 F C 1.855 177.534 175.800 -0.201 0.000 1.113 184 F CA 1.624 59.501 58.000 -0.205 0.000 1.214 184 F CB -0.191 38.673 39.000 -0.227 0.000 0.978 184 F HN -0.009 nan 8.300 nan 0.000 0.474 185 I N -0.051 120.618 120.570 0.164 0.000 2.179 185 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 185 I C 2.715 178.786 176.117 -0.078 0.000 1.088 185 I CA 1.630 62.958 61.300 0.046 0.000 1.357 185 I CB -0.548 37.466 38.000 0.023 0.000 1.051 185 I HN 0.119 nan 8.210 nan 0.000 0.409 186 R N 1.106 121.562 120.500 -0.074 0.000 2.073 186 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 186 R C 2.128 178.353 176.300 -0.125 0.000 1.134 186 R CA 1.740 57.785 56.100 -0.091 0.000 0.952 186 R CB -0.077 30.180 30.300 -0.071 0.000 0.850 186 R HN 0.406 nan 8.270 nan 0.000 0.433 187 E N -0.098 120.005 120.200 -0.163 0.000 2.107 187 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 187 E C 1.560 178.002 176.600 -0.264 0.000 0.982 187 E CA 0.740 57.021 56.400 -0.198 0.000 0.809 187 E CB 0.191 29.767 29.700 -0.207 0.000 0.756 187 E HN 0.159 nan 8.360 nan 0.000 0.459 188 K N -0.138 120.028 120.400 -0.391 0.000 2.487 188 K HA 0.051 4.371 4.320 -0.000 0.000 0.192 188 K C 0.991 177.460 176.600 -0.219 0.000 1.027 188 K CA 0.681 56.727 56.287 -0.402 0.000 1.054 188 K CB 0.205 32.299 32.500 -0.677 0.000 0.824 188 K HN 0.251 nan 8.250 nan 0.000 0.510 189 G N 2.380 111.079 108.800 -0.169 0.000 2.295 189 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 189 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 189 G C 0.008 174.856 174.900 -0.087 0.000 1.055 189 G CA -0.045 44.989 45.100 -0.109 0.000 0.922 189 G HN 0.316 nan 8.290 nan 0.000 0.503 190 I N 0.074 120.588 120.570 -0.093 0.000 2.416 190 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 190 I C 1.078 177.132 176.117 -0.105 0.000 1.051 190 I CA -0.350 60.913 61.300 -0.063 0.000 1.375 190 I CB 1.042 39.024 38.000 -0.030 0.000 1.407 190 I HN 0.112 nan 8.210 nan 0.000 0.516 191 K N 7.470 127.787 120.400 -0.139 0.000 2.416 191 K HA 0.367 4.687 4.320 -0.000 0.000 0.283 191 K C -0.849 175.604 176.600 -0.245 0.000 1.037 191 K CA 0.024 56.142 56.287 -0.282 0.000 0.995 191 K CB 0.613 32.825 32.500 -0.480 0.000 0.938 191 K HN 0.569 nan 8.250 nan 0.000 0.475 192 I N 4.320 124.680 120.570 -0.349 0.000 2.607 192 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 192 I C -1.849 174.035 176.117 -0.387 0.000 1.129 192 I CA -0.909 60.241 61.300 -0.250 0.000 1.042 192 I CB 1.217 39.139 38.000 -0.131 0.000 1.242 192 I HN 0.622 nan 8.210 nan 0.000 0.421 193 Y N 5.964 126.238 120.300 -0.043 0.000 2.464 193 Y HA 0.342 4.892 4.550 -0.000 0.000 0.326 193 Y C 0.861 176.736 175.900 -0.041 0.000 0.969 193 Y CA -0.549 57.528 58.100 -0.039 0.000 1.270 193 Y CB 1.513 39.944 38.460 -0.048 0.000 1.103 193 Y HN 0.600 nan 8.280 nan 0.000 0.491 194 T N -1.255 113.352 114.554 0.089 0.000 2.771 194 T HA 0.109 4.459 4.350 -0.000 0.000 0.290 194 T C 1.453 176.188 174.700 0.058 0.000 1.005 194 T CA -0.758 61.372 62.100 0.050 0.000 0.944 194 T CB 0.674 69.564 68.868 0.036 0.000 1.147 194 T HN 0.480 nan 8.240 nan 0.000 0.534 195 M N 0.012 119.629 119.600 0.028 0.000 2.358 195 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 195 M C 2.005 178.331 176.300 0.044 0.000 1.064 195 M CA 1.537 56.846 55.300 0.015 0.000 1.093 195 M CB -1.917 30.682 32.600 -0.002 0.000 1.401 195 M HN 0.953 nan 8.290 nan 0.000 0.440 196 H N 0.606 119.674 119.070 -0.004 0.000 2.326 196 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 196 H C 1.716 177.055 175.328 0.018 0.000 1.081 196 H CA 2.257 58.307 56.048 0.002 0.000 1.334 196 H CB 0.209 29.969 29.762 -0.003 0.000 1.385 196 H HN 0.285 nan 8.280 nan 0.000 0.504 197 E N -0.386 119.841 120.200 0.046 0.000 2.106 197 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 197 E C 2.438 179.031 176.600 -0.012 0.000 0.984 197 E CA 1.048 57.469 56.400 0.035 0.000 0.806 197 E CB -0.058 29.785 29.700 0.239 0.000 0.750 197 E HN 0.303 nan 8.360 nan 0.000 0.458 198 V N 1.423 121.331 119.914 -0.009 0.000 2.358 198 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 198 V C 1.545 177.599 176.094 -0.067 0.000 1.047 198 V CA 1.847 64.118 62.300 -0.049 0.000 1.035 198 V CB -0.379 31.413 31.823 -0.052 0.000 0.658 198 V HN 0.229 nan 8.190 nan 0.000 0.452 199 D N -0.356 119.995 120.400 -0.082 0.000 2.117 199 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 199 D C 2.336 178.562 176.300 -0.123 0.000 0.982 199 D CA 1.227 55.174 54.000 -0.090 0.000 0.828 199 D CB -0.126 40.623 40.800 -0.086 0.000 0.967 199 D HN 0.308 nan 8.370 nan 0.000 0.464 200 R N 0.081 120.456 120.500 -0.207 0.000 2.062 200 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 200 R C 2.264 178.501 176.300 -0.105 0.000 1.128 200 R CA 0.685 56.662 56.100 -0.205 0.000 0.960 200 R CB 0.010 30.087 30.300 -0.372 0.000 0.855 200 R HN 0.152 nan 8.270 nan 0.000 0.432 201 L N -0.720 120.454 121.223 -0.081 0.000 2.354 201 L HA 0.299 4.639 4.340 -0.000 0.000 0.212 201 L C 0.728 177.567 176.870 -0.051 0.000 1.091 201 L CA 0.295 55.107 54.840 -0.047 0.000 0.828 201 L CB 0.130 42.176 42.059 -0.021 0.000 0.973 201 L HN 0.461 nan 8.230 nan 0.000 0.461 202 G N -0.001 108.762 108.800 -0.060 0.000 2.719 202 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 202 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 202 G C -0.032 174.827 174.900 -0.069 0.000 1.201 202 G CA -0.081 44.987 45.100 -0.053 0.000 0.768 202 G HN -0.013 nan 8.290 nan 0.000 0.629 203 M N 1.283 120.849 119.600 -0.057 0.000 2.149 203 M HA -0.020 4.460 4.480 -0.000 0.000 0.261 203 M C 2.617 178.874 176.300 -0.071 0.000 1.064 203 M CA 3.294 58.555 55.300 -0.065 0.000 1.102 203 M CB -0.881 31.702 32.600 -0.028 0.000 1.369 203 M HN 0.799 nan 8.290 nan 0.000 0.408 204 T N -0.280 114.244 114.554 -0.050 0.000 2.652 204 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 204 T C 1.831 176.494 174.700 -0.061 0.000 1.039 204 T CA 1.917 63.991 62.100 -0.043 0.000 1.153 204 T CB -0.353 68.498 68.868 -0.027 0.000 0.863 204 T HN 0.332 nan 8.240 nan 0.000 0.428 205 R N 0.975 121.435 120.500 -0.067 0.000 2.081 205 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 205 R C 2.213 178.426 176.300 -0.145 0.000 1.131 205 R CA 1.213 57.270 56.100 -0.073 0.000 0.960 205 R CB -1.085 29.185 30.300 -0.051 0.000 0.856 205 R HN 0.272 nan 8.270 nan 0.000 0.436 206 V N 0.510 120.281 119.914 -0.239 0.000 2.295 206 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 206 V C 2.300 178.150 176.094 -0.407 0.000 1.049 206 V CA 1.896 63.878 62.300 -0.529 0.000 1.024 206 V CB -0.436 31.063 31.823 -0.541 0.000 0.648 206 V HN 0.309 nan 8.190 nan 0.000 0.447 207 M N -0.632 118.845 119.600 -0.205 0.000 2.132 207 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 207 M C 2.140 178.404 176.300 -0.061 0.000 1.065 207 M CA 1.501 56.737 55.300 -0.106 0.000 1.122 207 M CB -1.286 31.282 32.600 -0.054 0.000 1.365 207 M HN 0.433 nan 8.290 nan 0.000 0.411 208 E N 0.202 120.370 120.200 -0.054 0.000 2.058 208 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 208 E C 1.971 178.581 176.600 0.015 0.000 0.997 208 E CA 1.434 57.826 56.400 -0.013 0.000 0.801 208 E CB -0.108 29.586 29.700 -0.011 0.000 0.746 208 E HN 0.591 nan 8.360 nan 0.000 0.450 209 E N -0.097 120.103 120.200 0.001 0.000 2.106 209 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 209 E C 2.169 178.851 176.600 0.136 0.000 0.984 209 E CA 1.297 57.743 56.400 0.077 0.000 0.806 209 E CB -0.057 29.705 29.700 0.103 0.000 0.750 209 E HN 0.168 nan 8.360 nan 0.000 0.458 210 T N 1.451 116.044 114.554 0.065 0.000 2.708 210 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 210 T C 1.995 176.799 174.700 0.173 0.000 1.037 210 T CA 0.919 63.104 62.100 0.142 0.000 1.146 210 T CB -0.177 68.727 68.868 0.060 0.000 0.865 210 T HN 0.101 nan 8.240 nan 0.000 0.435 211 I N 1.230 121.859 120.570 0.100 0.000 2.226 211 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 211 I C 2.883 179.061 176.117 0.101 0.000 1.100 211 I CA 1.144 62.495 61.300 0.086 0.000 1.374 211 I CB -0.455 37.573 38.000 0.046 0.000 1.057 211 I HN 0.194 nan 8.210 nan 0.000 0.413 212 A N 0.134 123.020 122.820 0.110 0.000 1.873 212 A HA -0.278 4.042 4.320 -0.000 0.000 0.215 212 A C 2.304 179.967 177.584 0.133 0.000 1.186 212 A CA 1.491 53.590 52.037 0.104 0.000 0.616 212 A CB -1.081 17.979 19.000 0.100 0.000 0.823 212 A HN 0.509 nan 8.150 nan 0.000 0.442 213 Y N 0.508 120.849 120.300 0.068 0.000 2.128 213 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 213 Y C 1.976 177.921 175.900 0.076 0.000 1.154 213 Y CA 2.118 60.266 58.100 0.081 0.000 1.149 213 Y CB -0.236 38.290 38.460 0.110 0.000 0.976 213 Y HN 0.217 nan 8.280 nan 0.000 0.505 214 L N 0.070 121.387 121.223 0.157 0.000 2.095 214 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 214 L C 2.582 179.438 176.870 -0.024 0.000 1.080 214 L CA 1.500 56.370 54.840 0.049 0.000 0.759 214 L CB -0.585 41.559 42.059 0.141 0.000 0.914 214 L HN 0.119 nan 8.230 nan 0.000 0.439 215 K N 0.664 121.073 120.400 0.015 0.000 2.152 215 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 215 K C 1.905 178.490 176.600 -0.024 0.000 1.048 215 K CA 1.610 57.899 56.287 0.004 0.000 0.933 215 K CB 0.042 32.557 32.500 0.025 0.000 0.721 215 K HN 0.269 nan 8.250 nan 0.000 0.447 216 E N 0.323 120.497 120.200 -0.044 0.000 2.427 216 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 216 E C 1.128 177.671 176.600 -0.095 0.000 1.028 216 E CA 0.513 56.876 56.400 -0.060 0.000 0.864 216 E CB 0.270 29.934 29.700 -0.061 0.000 0.813 216 E HN 0.352 nan 8.360 nan 0.000 0.514 217 R N -0.651 119.766 120.500 -0.138 0.000 2.496 217 R HA 0.109 4.449 4.340 -0.000 0.000 0.369 217 R C -0.186 175.965 176.300 -0.248 0.000 0.896 217 R CA 0.134 56.142 56.100 -0.153 0.000 1.147 217 R CB 0.284 30.497 30.300 -0.146 0.000 1.697 217 R HN 0.004 nan 8.270 nan 0.000 0.518 218 T N -1.290 113.141 114.554 -0.205 0.000 2.930 218 T HA 0.319 4.669 4.350 -0.000 0.000 0.290 218 T C -0.040 174.614 174.700 -0.077 0.000 1.052 218 T CA -0.456 61.511 62.100 -0.223 0.000 1.017 218 T CB 2.092 70.833 68.868 -0.212 0.000 1.137 218 T HN 0.119 nan 8.240 nan 0.000 0.511 219 D N -0.996 119.397 120.400 -0.012 0.000 2.431 219 D HA 0.337 4.977 4.640 -0.000 0.000 0.213 219 D C 0.660 177.072 176.300 0.186 0.000 1.130 219 D CA -0.259 53.800 54.000 0.098 0.000 0.834 219 D CB 0.167 41.049 40.800 0.136 0.000 0.985 219 D HN 0.994 nan 8.370 nan 0.000 0.504 220 G N -0.701 108.101 108.800 0.003 0.000 2.702 220 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 220 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 220 G C -1.963 172.793 174.900 -0.241 0.000 1.463 220 G CA -0.637 44.328 45.100 -0.225 0.000 0.890 220 G HN 0.027 nan 8.290 nan 0.000 0.534 221 V N 1.348 121.160 119.914 -0.170 0.000 2.577 221 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 221 V C -0.754 175.314 176.094 -0.043 0.000 1.042 221 V CA -0.846 61.411 62.300 -0.070 0.000 0.872 221 V CB 1.663 33.483 31.823 -0.004 0.000 0.998 221 V HN 0.994 nan 8.190 nan 0.000 0.423 222 H N 4.539 123.552 119.070 -0.095 0.000 2.488 222 H HA 0.659 5.215 4.556 -0.000 0.000 0.322 222 H C -0.866 174.449 175.328 -0.022 0.000 1.078 222 H CA -0.553 55.450 56.048 -0.075 0.000 1.260 222 H CB 1.542 31.272 29.762 -0.052 0.000 1.425 222 H HN 0.577 nan 8.280 nan 0.000 0.471 223 L N 4.539 125.414 121.223 -0.580 0.000 2.257 223 L HA 0.378 4.718 4.340 -0.000 0.000 0.290 223 L C -0.552 175.843 176.870 -0.793 0.000 1.044 223 L CA 0.151 54.693 54.840 -0.496 0.000 0.810 223 L CB 1.199 43.044 42.059 -0.357 0.000 1.193 223 L HN 0.604 nan 8.230 nan 0.000 0.425 224 S N 6.168 121.535 115.700 -0.554 0.000 2.528 224 S HA 0.469 4.939 4.470 -0.000 0.000 0.303 224 S C -0.751 173.487 174.600 -0.604 0.000 1.123 224 S CA -0.582 57.282 58.200 -0.560 0.000 1.138 224 S CB -0.017 62.873 63.200 -0.517 0.000 0.984 224 S HN 0.678 nan 8.310 nan 0.000 0.474 225 L N 4.760 125.558 121.223 -0.708 0.000 2.265 225 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 225 L C -0.564 175.986 176.870 -0.534 0.000 1.033 225 L CA -0.418 54.043 54.840 -0.632 0.000 0.814 225 L CB 0.849 42.331 42.059 -0.962 0.000 1.203 225 L HN 0.478 nan 8.230 nan 0.000 0.423 226 D N 4.512 124.705 120.400 -0.344 0.000 2.274 226 D HA 0.098 4.738 4.640 -0.000 0.000 0.239 226 D C 1.014 177.281 176.300 -0.054 0.000 1.104 226 D CA -0.450 53.393 54.000 -0.262 0.000 0.840 226 D CB 1.632 42.360 40.800 -0.120 0.000 1.100 226 D HN 0.462 nan 8.370 nan 0.000 0.477 227 L N 3.351 124.557 121.223 -0.027 0.000 2.353 227 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 227 L C 1.618 178.530 176.870 0.070 0.000 1.133 227 L CA 1.298 56.166 54.840 0.047 0.000 0.798 227 L CB -0.963 41.129 42.059 0.056 0.000 0.922 227 L HN 0.573 nan 8.230 nan 0.000 0.445 228 D N -1.223 119.220 120.400 0.070 0.000 2.378 228 D HA -0.112 4.528 4.640 -0.000 0.000 0.222 228 D C 1.980 178.312 176.300 0.053 0.000 0.980 228 D CA 0.925 54.977 54.000 0.086 0.000 0.907 228 D CB -0.453 40.435 40.800 0.148 0.000 0.899 228 D HN 0.201 nan 8.370 nan 0.000 0.527 229 G N -0.143 108.693 108.800 0.059 0.000 2.422 229 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 229 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 229 G C 0.618 175.526 174.900 0.012 0.000 1.140 229 G CA 0.227 45.327 45.100 0.000 0.000 0.775 229 G HN 0.245 nan 8.290 nan 0.000 0.545 230 L N 0.221 121.497 121.223 0.089 0.000 2.439 230 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 230 L C 0.228 177.132 176.870 0.057 0.000 1.153 230 L CA -0.547 54.348 54.840 0.091 0.000 0.808 230 L CB 1.184 43.319 42.059 0.125 0.000 1.126 230 L HN 0.034 nan 8.230 nan 0.000 0.460 231 D N 1.495 121.927 120.400 0.055 0.000 2.443 231 D HA 0.030 4.670 4.640 -0.000 0.000 0.239 231 D C -1.718 174.611 176.300 0.049 0.000 1.136 231 D CA -0.765 53.260 54.000 0.041 0.000 0.879 231 D CB 1.055 41.880 40.800 0.042 0.000 1.195 231 D HN 0.279 nan 8.370 nan 0.000 0.443 232 P HA -0.158 nan 4.420 nan 0.000 0.221 232 P C 0.923 178.246 177.300 0.039 0.000 1.145 232 P CA 1.074 64.199 63.100 0.042 0.000 0.795 232 P CB 0.059 31.781 31.700 0.036 0.000 0.775 233 S N -2.007 113.714 115.700 0.036 0.000 2.453 233 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 233 S C 1.518 176.137 174.600 0.032 0.000 1.005 233 S CA 1.010 59.227 58.200 0.029 0.000 0.949 233 S CB -0.707 62.507 63.200 0.024 0.000 0.774 233 S HN 0.119 nan 8.310 nan 0.000 0.510 234 D N 1.722 122.154 120.400 0.054 0.000 2.323 234 D HA 0.294 4.934 4.640 -0.000 0.000 0.218 234 D C 0.632 176.980 176.300 0.081 0.000 0.973 234 D CA 0.899 54.944 54.000 0.075 0.000 0.890 234 D CB 0.290 41.174 40.800 0.139 0.000 1.011 234 D HN 0.517 nan 8.370 nan 0.000 0.499 235 A N 1.893 124.759 122.820 0.076 0.000 3.159 235 A HA 0.331 4.651 4.320 -0.000 0.000 0.330 235 A C -1.895 175.723 177.584 0.058 0.000 1.032 235 A CA -0.950 51.131 52.037 0.072 0.000 0.841 235 A CB 1.042 20.094 19.000 0.086 0.000 1.093 235 A HN -0.135 nan 8.150 nan 0.000 0.478 236 P HA -0.078 nan 4.420 nan 0.000 0.221 236 P C 1.085 178.411 177.300 0.043 0.000 1.150 236 P CA 1.279 64.404 63.100 0.041 0.000 0.800 236 P CB 0.106 31.825 31.700 0.031 0.000 0.787 237 G N 1.226 110.052 108.800 0.043 0.000 3.284 237 G HA2 0.364 4.324 3.960 -0.000 0.000 0.251 237 G HA3 0.364 4.324 3.960 -0.000 0.000 0.251 237 G C 0.150 175.078 174.900 0.047 0.000 0.913 237 G CA -0.107 45.017 45.100 0.042 0.000 1.947 237 G HN 0.294 nan 8.290 nan 0.000 0.635 238 V N -2.367 117.581 119.914 0.055 0.000 3.007 238 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 238 V C 0.941 177.080 176.094 0.075 0.000 1.120 238 V CA -0.196 62.145 62.300 0.069 0.000 0.980 238 V CB 1.618 33.491 31.823 0.083 0.000 1.033 238 V HN 0.169 nan 8.190 nan 0.000 0.429 239 G N 1.334 110.186 108.800 0.088 0.000 2.551 239 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 239 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 239 G C 0.692 175.656 174.900 0.107 0.000 1.137 239 G CA 0.988 46.139 45.100 0.084 0.000 0.798 239 G HN 1.349 nan 8.290 nan 0.000 0.536 240 T N 0.156 114.797 114.554 0.144 0.000 3.427 240 T HA 0.501 4.851 4.350 -0.000 0.000 0.306 240 T C -2.818 172.014 174.700 0.219 0.000 1.733 240 T CA -1.798 60.407 62.100 0.175 0.000 1.599 240 T CB 1.942 70.889 68.868 0.132 0.000 0.964 240 T HN 0.018 nan 8.240 nan 0.000 0.701 241 P HA 0.431 nan 4.420 nan 0.000 0.275 241 P C -0.748 176.602 177.300 0.084 0.000 1.228 241 P CA -0.384 62.777 63.100 0.102 0.000 0.786 241 P CB 1.548 33.291 31.700 0.072 0.000 0.927 242 V N 4.311 124.247 119.914 0.037 0.000 2.569 242 V HA 0.248 4.368 4.120 -0.000 0.000 0.301 242 V C 0.780 176.870 176.094 -0.007 0.000 1.044 242 V CA -0.942 61.358 62.300 -0.001 0.000 0.874 242 V CB 1.493 33.265 31.823 -0.085 0.000 1.002 242 V HN 0.542 nan 8.190 nan 0.000 0.424 243 I N 1.554 122.126 120.570 0.003 0.000 3.194 243 I HA 0.624 4.794 4.170 -0.000 0.000 0.283 243 I C 1.122 177.236 176.117 -0.005 0.000 1.199 243 I CA 0.786 62.089 61.300 0.004 0.000 1.328 243 I CB 0.352 38.358 38.000 0.010 0.000 1.404 243 I HN 0.979 nan 8.210 nan 0.000 0.618 244 G N 2.569 111.369 108.800 0.001 0.000 2.256 244 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.272 244 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.272 244 G C 0.173 175.066 174.900 -0.012 0.000 1.076 244 G CA 0.062 45.161 45.100 -0.002 0.000 0.882 244 G HN 1.389 nan 8.290 nan 0.000 0.497 245 G N -1.299 107.496 108.800 -0.008 0.000 2.568 245 G HA2 0.708 4.668 3.960 -0.000 0.000 0.293 245 G HA3 0.708 4.668 3.960 -0.000 0.000 0.293 245 G C 0.452 175.348 174.900 -0.007 0.000 1.347 245 G CA -1.209 43.880 45.100 -0.018 0.000 1.039 245 G HN 0.684 nan 8.290 nan 0.000 0.523 246 L N 0.883 122.096 121.223 -0.017 0.000 2.456 246 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 246 L C 1.473 178.379 176.870 0.060 0.000 1.189 246 L CA -0.494 54.349 54.840 0.006 0.000 0.846 246 L CB 0.607 42.656 42.059 -0.017 0.000 1.111 246 L HN 0.697 nan 8.230 nan 0.000 0.475 247 T N -1.306 113.290 114.554 0.071 0.000 2.816 247 T HA 0.045 4.395 4.350 -0.000 0.000 0.282 247 T C 0.908 175.699 174.700 0.152 0.000 0.993 247 T CA -0.301 61.865 62.100 0.111 0.000 0.994 247 T CB 0.672 69.600 68.868 0.099 0.000 1.025 247 T HN 0.499 nan 8.240 nan 0.000 0.529 248 Y N 1.356 121.698 120.300 0.071 0.000 2.128 248 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 248 Y C 2.798 178.790 175.900 0.153 0.000 1.154 248 Y CA 1.611 59.773 58.100 0.103 0.000 1.149 248 Y CB -0.238 38.287 38.460 0.110 0.000 0.976 248 Y HN 0.628 nan 8.280 nan 0.000 0.505 249 R N 0.012 120.614 120.500 0.169 0.000 2.075 249 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 249 R C 2.216 178.541 176.300 0.042 0.000 1.126 249 R CA 1.711 57.866 56.100 0.092 0.000 0.963 249 R CB -0.278 30.090 30.300 0.113 0.000 0.858 249 R HN 0.470 nan 8.270 nan 0.000 0.435 250 E N -0.029 120.200 120.200 0.047 0.000 2.110 250 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 250 E C 1.971 178.594 176.600 0.038 0.000 0.988 250 E CA 1.333 57.757 56.400 0.040 0.000 0.804 250 E CB 0.061 29.788 29.700 0.046 0.000 0.745 250 E HN 0.197 nan 8.360 nan 0.000 0.458 251 S N -0.172 115.532 115.700 0.007 0.000 2.368 251 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 251 S C 1.736 176.179 174.600 -0.261 0.000 1.029 251 S CA 0.633 58.780 58.200 -0.087 0.000 0.988 251 S CB -0.195 62.914 63.200 -0.152 0.000 0.838 251 S HN 0.352 nan 8.310 nan 0.000 0.462 252 H N 0.560 119.496 119.070 -0.222 0.000 2.357 252 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 252 H C 2.215 177.461 175.328 -0.136 0.000 1.082 252 H CA 1.227 57.140 56.048 -0.225 0.000 1.342 252 H CB -0.523 29.069 29.762 -0.284 0.000 1.389 252 H HN 0.236 nan 8.280 nan 0.000 0.511 253 L N 1.028 122.261 121.223 0.017 0.000 2.012 253 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 253 L C 2.574 179.430 176.870 -0.023 0.000 1.073 253 L CA 1.909 56.749 54.840 0.001 0.000 0.748 253 L CB -0.850 41.212 42.059 0.005 0.000 0.891 253 L HN 0.161 nan 8.230 nan 0.000 0.431 254 A N -0.693 122.108 122.820 -0.032 0.000 1.883 254 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 254 A C 2.207 179.734 177.584 -0.096 0.000 1.186 254 A CA 2.313 54.328 52.037 -0.038 0.000 0.624 254 A CB -0.575 18.437 19.000 0.020 0.000 0.822 254 A HN 0.503 nan 8.150 nan 0.000 0.444 255 M N -0.455 119.053 119.600 -0.154 0.000 2.159 255 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 255 M C 1.867 178.107 176.300 -0.100 0.000 1.063 255 M CA 1.434 56.635 55.300 -0.165 0.000 1.110 255 M CB -1.543 30.937 32.600 -0.200 0.000 1.374 255 M HN 0.541 nan 8.290 nan 0.000 0.411 256 E N -0.214 119.952 120.200 -0.057 0.000 2.106 256 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 256 E C 2.057 178.640 176.600 -0.028 0.000 0.984 256 E CA 1.007 57.389 56.400 -0.030 0.000 0.806 256 E CB -0.102 29.593 29.700 -0.010 0.000 0.750 256 E HN 0.470 nan 8.360 nan 0.000 0.458 257 M N 0.236 119.818 119.600 -0.030 0.000 2.254 257 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 257 M C 2.095 178.382 176.300 -0.021 0.000 1.066 257 M CA 0.979 56.267 55.300 -0.020 0.000 1.123 257 M CB 0.050 32.639 32.600 -0.018 0.000 1.388 257 M HN 0.131 nan 8.290 nan 0.000 0.425 258 L N -0.495 120.704 121.223 -0.040 0.000 2.072 258 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 258 L C 2.825 179.675 176.870 -0.035 0.000 1.079 258 L CA 0.955 55.770 54.840 -0.041 0.000 0.752 258 L CB -0.793 41.221 42.059 -0.076 0.000 0.906 258 L HN 0.269 nan 8.230 nan 0.000 0.436 259 A N 0.020 122.810 122.820 -0.050 0.000 1.877 259 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 259 A C 2.247 179.833 177.584 0.002 0.000 1.186 259 A CA 1.977 53.995 52.037 -0.032 0.000 0.620 259 A CB -0.587 18.393 19.000 -0.035 0.000 0.822 259 A HN 0.478 nan 8.150 nan 0.000 0.443 260 E N -0.115 120.085 120.200 -0.000 0.000 2.085 260 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 260 E C 2.027 178.637 176.600 0.016 0.000 0.994 260 E CA 1.159 57.565 56.400 0.009 0.000 0.801 260 E CB -0.267 29.435 29.700 0.004 0.000 0.743 260 E HN 0.532 nan 8.360 nan 0.000 0.453 261 A N 0.324 123.152 122.820 0.014 0.000 2.067 261 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 261 A C 0.938 178.542 177.584 0.033 0.000 1.158 261 A CA 1.119 53.169 52.037 0.022 0.000 0.661 261 A CB -0.234 18.779 19.000 0.020 0.000 0.801 261 A HN 0.467 nan 8.150 nan 0.000 0.452 262 Q N -1.728 118.095 119.800 0.038 0.000 2.468 262 Q HA -0.220 4.120 4.340 -0.000 0.000 0.289 262 Q C 0.652 176.694 176.000 0.070 0.000 1.299 262 Q CA 0.918 56.757 55.803 0.061 0.000 0.838 262 Q CB -1.950 26.826 28.738 0.063 0.000 1.195 262 Q HN 0.994 nan 8.270 nan 0.000 0.456 263 I N -4.508 116.096 120.570 0.058 0.000 4.035 263 I HA 0.135 4.305 4.170 -0.000 0.000 0.321 263 I C 0.555 176.710 176.117 0.064 0.000 1.289 263 I CA -0.426 60.909 61.300 0.057 0.000 1.236 263 I CB 0.348 38.372 38.000 0.040 0.000 1.076 263 I HN -0.026 nan 8.210 nan 0.000 0.418 264 I N 3.909 124.527 120.570 0.081 0.000 2.452 264 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 264 I C 1.305 177.569 176.117 0.245 0.000 1.079 264 I CA 0.364 61.731 61.300 0.113 0.000 1.387 264 I CB 0.704 38.753 38.000 0.082 0.000 1.404 264 I HN 0.304 nan 8.210 nan 0.000 0.522 265 T N 0.644 115.258 114.554 0.099 0.000 3.023 265 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 265 T C 0.470 174.888 174.700 -0.469 0.000 1.038 265 T CA -0.074 62.041 62.100 0.025 0.000 0.962 265 T CB 0.108 68.981 68.868 0.008 0.000 1.018 265 T HN 0.632 nan 8.240 nan 0.000 0.521 266 S N -0.289 115.081 115.700 -0.551 0.000 2.565 266 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 266 S C -1.376 173.119 174.600 -0.173 0.000 1.144 266 S CA -0.618 57.096 58.200 -0.810 0.000 0.849 266 S CB 1.403 64.465 63.200 -0.230 0.000 1.103 266 S HN 1.039 nan 8.310 nan 0.000 0.455 267 A N 0.992 123.845 122.820 0.055 0.000 2.612 267 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 267 A C -1.444 176.236 177.584 0.160 0.000 1.075 267 A CA -0.659 51.410 52.037 0.053 0.000 0.680 267 A CB 1.626 20.802 19.000 0.293 0.000 1.279 267 A HN 1.287 nan 8.150 nan 0.000 0.411 268 E N 0.329 120.486 120.200 -0.072 0.000 2.321 268 E HA 0.661 5.011 4.350 -0.000 0.000 0.278 268 E C -2.037 174.403 176.600 -0.266 0.000 0.902 268 E CA -0.586 55.826 56.400 0.019 0.000 0.758 268 E CB 1.667 31.402 29.700 0.058 0.000 1.213 268 E HN 0.318 nan 8.360 nan 0.000 0.426 269 F N 1.939 121.832 119.950 -0.095 0.000 2.427 269 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 269 F C 0.092 175.807 175.800 -0.142 0.000 1.125 269 F CA -0.640 57.277 58.000 -0.138 0.000 0.989 269 F CB 1.971 40.913 39.000 -0.098 0.000 1.165 269 F HN 0.474 nan 8.300 nan 0.000 0.442 270 V N -0.436 119.389 119.914 -0.148 0.000 3.155 270 V HA 0.669 4.789 4.120 -0.000 0.000 0.313 270 V C 0.066 176.093 176.094 -0.111 0.000 1.162 270 V CA -0.973 61.232 62.300 -0.157 0.000 1.048 270 V CB 1.977 33.595 31.823 -0.342 0.000 1.092 270 V HN 0.743 nan 8.190 nan 0.000 0.447 271 E N -1.357 118.811 120.200 -0.052 0.000 3.801 271 E HA -0.157 4.193 4.350 -0.000 0.000 0.319 271 E C 0.122 176.736 176.600 0.023 0.000 0.784 271 E CA 0.953 57.357 56.400 0.007 0.000 1.183 271 E CB -1.707 28.006 29.700 0.022 0.000 1.601 271 E HN 0.751 nan 8.360 nan 0.000 0.441 272 V N 2.259 122.183 119.914 0.017 0.000 2.450 272 V HA 0.067 4.187 4.120 -0.000 0.000 0.281 272 V C 0.722 176.828 176.094 0.020 0.000 1.019 272 V CA 0.328 62.643 62.300 0.024 0.000 1.062 272 V CB 0.739 32.574 31.823 0.020 0.000 0.979 272 V HN 0.153 nan 8.190 nan 0.000 0.477 273 N N 7.337 126.052 118.700 0.026 0.000 2.569 273 N HA 0.382 5.122 4.740 -0.000 0.000 0.254 273 N C -1.988 173.537 175.510 0.024 0.000 1.004 273 N CA -2.151 50.913 53.050 0.023 0.000 0.904 273 N CB 2.412 40.915 38.487 0.027 0.000 1.165 273 N HN 0.156 nan 8.380 nan 0.000 0.513 274 P HA -0.016 nan 4.420 nan 0.000 0.218 274 P C 1.259 178.576 177.300 0.028 0.000 1.148 274 P CA 0.967 64.084 63.100 0.028 0.000 0.822 274 P CB 0.452 32.170 31.700 0.031 0.000 0.784 275 I N -1.731 118.853 120.570 0.024 0.000 3.001 275 I HA -0.094 4.076 4.170 -0.000 0.000 0.268 275 I C 1.469 177.599 176.117 0.021 0.000 1.267 275 I CA 1.021 62.334 61.300 0.022 0.000 1.472 275 I CB -0.194 37.817 38.000 0.018 0.000 1.089 275 I HN -0.058 nan 8.210 nan 0.000 0.468 276 L N -0.758 120.480 121.223 0.024 0.000 2.906 276 L HA 0.249 4.589 4.340 -0.000 0.000 0.255 276 L C 0.149 177.036 176.870 0.027 0.000 1.166 276 L CA -0.174 54.681 54.840 0.026 0.000 0.977 276 L CB 0.071 42.147 42.059 0.029 0.000 1.313 276 L HN 0.041 nan 8.230 nan 0.000 0.549 277 D N 0.737 121.153 120.400 0.027 0.000 2.437 277 D HA 0.252 4.892 4.640 -0.000 0.000 0.259 277 D C -0.422 175.892 176.300 0.023 0.000 1.118 277 D CA -0.243 53.773 54.000 0.027 0.000 1.017 277 D CB 1.175 41.992 40.800 0.030 0.000 1.120 277 D HN -0.005 nan 8.370 nan 0.000 0.541 278 E N 0.731 120.944 120.200 0.021 0.000 2.149 278 E HA 0.350 4.700 4.350 -0.000 0.000 0.255 278 E C -0.621 175.989 176.600 0.015 0.000 0.888 278 E CA -0.471 55.938 56.400 0.016 0.000 0.742 278 E CB 1.034 30.741 29.700 0.011 0.000 1.164 278 E HN 0.305 nan 8.360 nan 0.000 0.422 279 R N 2.563 123.073 120.500 0.017 0.000 3.322 279 R HA -0.296 4.044 4.340 -0.000 0.000 0.253 279 R C -0.005 176.309 176.300 0.024 0.000 0.987 279 R CA 0.867 56.978 56.100 0.018 0.000 0.666 279 R CB -2.137 28.169 30.300 0.009 0.000 1.072 279 R HN 0.892 nan 8.270 nan 0.000 0.447 280 N N -1.218 117.501 118.700 0.032 0.000 2.741 280 N HA -0.309 4.431 4.740 -0.000 0.000 0.251 280 N C 1.279 176.809 175.510 0.033 0.000 1.112 280 N CA 1.217 54.290 53.050 0.038 0.000 0.750 280 N CB -0.191 38.327 38.487 0.052 0.000 1.119 280 N HN 0.619 nan 8.380 nan 0.000 0.561 281 K N 0.111 120.527 120.400 0.026 0.000 2.074 281 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 281 K C 1.544 178.168 176.600 0.041 0.000 1.048 281 K CA 2.122 58.423 56.287 0.024 0.000 0.926 281 K CB -0.086 32.422 32.500 0.014 0.000 0.713 281 K HN 0.267 nan 8.250 nan 0.000 0.444 282 T N 0.458 115.038 114.554 0.043 0.000 2.821 282 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 282 T C 1.857 176.586 174.700 0.048 0.000 1.046 282 T CA 1.168 63.300 62.100 0.053 0.000 1.139 282 T CB -0.243 68.655 68.868 0.049 0.000 0.871 282 T HN 0.411 nan 8.240 nan 0.000 0.454 283 A N 1.371 124.212 122.820 0.035 0.000 1.930 283 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 283 A C 2.586 180.180 177.584 0.017 0.000 1.175 283 A CA 1.720 53.769 52.037 0.019 0.000 0.627 283 A CB -0.741 18.268 19.000 0.015 0.000 0.815 283 A HN 0.431 nan 8.150 nan 0.000 0.443 284 S N -0.377 115.344 115.700 0.036 0.000 2.368 284 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 284 S C 1.889 176.535 174.600 0.077 0.000 1.029 284 S CA 1.376 59.603 58.200 0.046 0.000 0.988 284 S CB -0.430 62.798 63.200 0.047 0.000 0.838 284 S HN 0.354 nan 8.310 nan 0.000 0.462 285 V N 2.157 122.137 119.914 0.109 0.000 2.343 285 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 285 V C 2.670 178.796 176.094 0.053 0.000 1.051 285 V CA 1.718 64.125 62.300 0.179 0.000 1.036 285 V CB -1.268 30.670 31.823 0.192 0.000 0.654 285 V HN 0.538 nan 8.190 nan 0.000 0.451 286 A N -0.200 122.626 122.820 0.010 0.000 1.883 286 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 286 A C 2.397 179.814 177.584 -0.279 0.000 1.186 286 A CA 2.196 54.181 52.037 -0.087 0.000 0.624 286 A CB -0.752 18.231 19.000 -0.029 0.000 0.822 286 A HN 0.337 nan 8.150 nan 0.000 0.444 287 V N -0.224 119.592 119.914 -0.164 0.000 2.407 287 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 287 V C 3.032 179.064 176.094 -0.103 0.000 1.055 287 V CA 1.883 64.086 62.300 -0.161 0.000 1.049 287 V CB -1.169 30.608 31.823 -0.076 0.000 0.662 287 V HN 0.628 nan 8.190 nan 0.000 0.455 288 A N -0.226 122.591 122.820 -0.004 0.000 1.902 288 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 288 A C 2.205 179.839 177.584 0.084 0.000 1.181 288 A CA 1.656 53.764 52.037 0.118 0.000 0.623 288 A CB -0.490 18.694 19.000 0.307 0.000 0.818 288 A HN 0.498 nan 8.150 nan 0.000 0.443 289 L N -1.241 119.891 121.223 -0.152 0.000 2.046 289 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 289 L C 2.858 179.584 176.870 -0.240 0.000 1.077 289 L CA 1.569 56.224 54.840 -0.308 0.000 0.747 289 L CB -0.534 41.374 42.059 -0.252 0.000 0.896 289 L HN 0.417 nan 8.230 nan 0.000 0.432 290 M N -0.518 118.852 119.600 -0.385 0.000 2.159 290 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 290 M C 2.322 178.587 176.300 -0.058 0.000 1.063 290 M CA 1.811 56.908 55.300 -0.339 0.000 1.110 290 M CB -0.866 31.489 32.600 -0.408 0.000 1.374 290 M HN 0.364 nan 8.290 nan 0.000 0.411 291 G N -0.485 108.295 108.800 -0.033 0.000 2.440 291 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 291 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 291 G C 1.609 176.531 174.900 0.036 0.000 1.154 291 G CA 1.245 46.365 45.100 0.033 0.000 0.767 291 G HN 0.432 nan 8.290 nan 0.000 0.552 292 S N 0.210 115.921 115.700 0.018 0.000 2.357 292 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 292 S C 2.162 176.719 174.600 -0.071 0.000 1.031 292 S CA 0.990 59.198 58.200 0.013 0.000 0.982 292 S CB -0.313 62.941 63.200 0.090 0.000 0.853 292 S HN 0.257 nan 8.310 nan 0.000 0.458 293 L N 1.008 122.120 121.223 -0.186 0.000 2.043 293 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 293 L C 1.202 177.807 176.870 -0.441 0.000 1.075 293 L CA 1.836 56.457 54.840 -0.365 0.000 0.752 293 L CB -0.688 41.032 42.059 -0.564 0.000 0.891 293 L HN 0.224 nan 8.230 nan 0.000 0.432 294 F N 0.195 120.087 119.950 -0.097 0.000 2.693 294 F HA 0.380 4.907 4.527 -0.000 0.000 0.303 294 F C 1.799 177.651 175.800 0.086 0.000 1.143 294 F CA 0.420 58.370 58.000 -0.083 0.000 1.389 294 F CB -0.312 38.506 39.000 -0.304 0.000 1.060 294 F HN 0.252 nan 8.300 nan 0.000 0.535 295 G N -0.586 108.294 108.800 0.133 0.000 2.192 295 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.193 295 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.193 295 G C 0.184 175.121 174.900 0.062 0.000 0.999 295 G CA -0.603 44.562 45.100 0.109 0.000 0.659 295 G HN 0.333 nan 8.290 nan 0.000 0.503 296 E N 0.967 121.199 120.200 0.054 0.000 2.442 296 E HA 0.389 4.739 4.350 -0.000 0.000 0.262 296 E C 0.080 176.684 176.600 0.006 0.000 1.004 296 E CA 0.602 57.014 56.400 0.021 0.000 0.928 296 E CB 0.435 30.144 29.700 0.014 0.000 0.937 296 E HN 0.320 nan 8.360 nan 0.000 0.446 297 K N 2.745 123.142 120.400 -0.005 0.000 2.468 297 K HA 0.242 4.562 4.320 -0.000 0.000 0.252 297 K C 0.582 177.172 176.600 -0.016 0.000 0.932 297 K CA -0.515 55.767 56.287 -0.009 0.000 0.794 297 K CB 1.527 34.026 32.500 -0.003 0.000 1.241 297 K HN 0.351 nan 8.250 nan 0.000 0.428 298 L N 1.231 122.442 121.223 -0.021 0.000 2.156 298 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 298 L C 1.266 178.127 176.870 -0.015 0.000 1.095 298 L CA 1.259 56.084 54.840 -0.024 0.000 0.770 298 L CB -0.074 41.967 42.059 -0.029 0.000 0.914 298 L HN 0.593 nan 8.230 nan 0.000 0.439 299 M N 0.000 119.594 119.600 -0.011 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 299 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411