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 1na1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVQQIT LGNSTITTQE AANAVVCYAE WPEYLPDVDA SDVNKTSKPD DATA SEQUENCE TSVCRFYTLD SKTWTTGSKG WCWKLPDALK DMGVFGQNMF FHSLGRSGYT DATA SEQUENCE VHVQCNATKF HSGCLLVVVI PEHQLASHEG GNVSVKYTFT HPGERGIDLS DATA SEQUENCE SANEVGGPVK DVLYNMNGTL LGNLLIFPHQ FINLRTNNTA TIVIPYINSV DATA SEQUENCE PIDSMTRHNN VSLMVIPIAP LTVPTGATPS LPITVTIAPM CTEFSGIRSK DATA SEQUENCE SIVPQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 175.069 174.900 0.282 0.000 0.946 8 G CA 0.000 45.154 45.100 0.091 0.000 0.502 9 Y N 1.105 121.405 120.300 0.000 0.000 2.402 9 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 9 Y C 0.861 176.762 175.900 0.003 0.000 1.076 9 Y CA -1.276 56.824 58.100 0.001 0.000 1.299 9 Y CB 1.614 40.074 38.460 -0.001 0.000 1.197 9 Y HN 0.276 nan 8.280 nan 0.000 0.517 10 S N 1.184 116.973 115.700 0.148 0.000 2.607 10 S HA 0.308 4.778 4.470 -0.000 0.000 0.303 10 S C 0.691 175.326 174.600 0.058 0.000 1.086 10 S CA -0.687 57.563 58.200 0.084 0.000 0.995 10 S CB 1.137 64.372 63.200 0.059 0.000 1.084 10 S HN 0.632 nan 8.310 nan 0.000 0.507 11 D N 1.612 122.042 120.400 0.050 0.000 2.144 11 D HA -0.017 4.622 4.640 -0.000 0.000 0.199 11 D C 1.988 178.309 176.300 0.034 0.000 0.984 11 D CA 1.128 55.153 54.000 0.041 0.000 0.834 11 D CB 0.143 40.966 40.800 0.038 0.000 0.955 11 D HN 0.407 nan 8.370 nan 0.000 0.465 12 R N -0.007 120.511 120.500 0.031 0.000 2.075 12 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 12 R C 0.440 176.750 176.300 0.017 0.000 1.126 12 R CA 0.444 56.560 56.100 0.026 0.000 0.963 12 R CB -0.398 29.917 30.300 0.024 0.000 0.858 12 R HN 0.109 nan 8.270 nan 0.000 0.435 13 V N 2.652 122.571 119.914 0.008 0.000 2.465 13 V HA 0.198 4.318 4.120 -0.000 0.000 0.279 13 V C 0.111 176.188 176.094 -0.029 0.000 1.045 13 V CA -0.212 62.080 62.300 -0.013 0.000 0.938 13 V CB 1.373 33.181 31.823 -0.025 0.000 0.986 13 V HN 0.215 nan 8.190 nan 0.000 0.467 14 Q N 3.503 123.282 119.800 -0.035 0.000 2.435 14 Q HA 0.538 4.878 4.340 -0.000 0.000 0.282 14 Q C -1.340 174.619 176.000 -0.067 0.000 1.020 14 Q CA -0.753 55.022 55.803 -0.047 0.000 0.820 14 Q CB 3.374 32.097 28.738 -0.025 0.000 1.436 14 Q HN 0.787 nan 8.270 nan 0.000 0.395 15 Q N 1.754 121.515 119.800 -0.065 0.000 2.347 15 Q HA 0.679 5.019 4.340 -0.000 0.000 0.271 15 Q C -1.751 174.229 176.000 -0.034 0.000 1.064 15 Q CA -0.467 55.296 55.803 -0.066 0.000 0.800 15 Q CB 1.755 30.457 28.738 -0.059 0.000 1.304 15 Q HN 0.676 nan 8.270 nan 0.000 0.438 16 I N 2.681 123.239 120.570 -0.021 0.000 2.499 16 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 16 I C -0.971 175.243 176.117 0.162 0.000 1.048 16 I CA -0.685 60.665 61.300 0.084 0.000 1.062 16 I CB 2.513 40.596 38.000 0.138 0.000 1.238 16 I HN 0.573 nan 8.210 nan 0.000 0.426 17 T N 6.906 121.531 114.554 0.118 0.000 2.812 17 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 17 T C -0.827 173.887 174.700 0.023 0.000 0.990 17 T CA -0.466 61.689 62.100 0.092 0.000 0.960 17 T CB 1.506 70.397 68.868 0.038 0.000 0.948 17 T HN 0.082 nan 8.240 nan 0.000 0.438 18 L N 2.902 124.101 121.223 -0.040 0.000 2.438 18 L HA 0.696 5.036 4.340 -0.000 0.000 0.270 18 L C 0.926 177.720 176.870 -0.127 0.000 0.972 18 L CA 0.498 55.239 54.840 -0.164 0.000 0.831 18 L CB 0.908 42.701 42.059 -0.443 0.000 1.273 18 L HN 0.946 nan 8.230 nan 0.000 0.405 19 G N 4.017 112.769 108.800 -0.081 0.000 2.596 19 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.295 19 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.295 19 G C 0.491 175.372 174.900 -0.030 0.000 1.240 19 G CA 0.560 45.628 45.100 -0.054 0.000 0.985 19 G HN 1.002 nan 8.290 nan 0.000 0.555 20 N N 0.151 118.835 118.700 -0.027 0.000 2.327 20 N HA 0.381 5.121 4.740 -0.000 0.000 0.231 20 N C 0.237 175.748 175.510 0.002 0.000 1.130 20 N CA 0.464 53.509 53.050 -0.008 0.000 0.845 20 N CB 0.358 38.843 38.487 -0.004 0.000 1.073 20 N HN 0.852 nan 8.380 nan 0.000 0.496 21 S N -0.460 115.250 115.700 0.016 0.000 2.502 21 S HA 0.481 4.951 4.470 -0.000 0.000 0.304 21 S C -0.606 174.089 174.600 0.158 0.000 1.097 21 S CA -0.519 57.730 58.200 0.082 0.000 1.045 21 S CB 2.085 65.359 63.200 0.124 0.000 1.019 21 S HN 0.040 nan 8.310 nan 0.000 0.481 22 T N 3.203 117.814 114.554 0.096 0.000 2.893 22 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 22 T C -0.706 173.959 174.700 -0.059 0.000 1.028 22 T CA -0.529 61.609 62.100 0.063 0.000 0.995 22 T CB 0.913 69.790 68.868 0.015 0.000 1.051 22 T HN 0.692 nan 8.240 nan 0.000 0.470 23 I N 2.605 123.088 120.570 -0.145 0.000 2.509 23 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 23 I C 0.135 176.122 176.117 -0.216 0.000 1.020 23 I CA -0.702 60.412 61.300 -0.311 0.000 1.088 23 I CB 2.329 39.902 38.000 -0.712 0.000 1.267 23 I HN 0.717 nan 8.210 nan 0.000 0.430 24 T N 0.681 115.141 114.554 -0.156 0.000 2.907 24 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 24 T C -0.572 174.095 174.700 -0.054 0.000 1.043 24 T CA -0.807 61.235 62.100 -0.098 0.000 1.003 24 T CB 2.173 71.003 68.868 -0.063 0.000 1.084 24 T HN 0.604 nan 8.240 nan 0.000 0.483 25 T N 0.542 115.079 114.554 -0.028 0.000 3.041 25 T HA 0.362 4.712 4.350 -0.000 0.000 0.321 25 T C -0.518 174.185 174.700 0.006 0.000 1.184 25 T CA -0.565 61.548 62.100 0.021 0.000 1.050 25 T CB 1.896 70.817 68.868 0.088 0.000 1.159 25 T HN 0.703 nan 8.240 nan 0.000 0.469 26 Q N 2.016 121.820 119.800 0.008 0.000 2.217 26 Q HA 0.270 4.610 4.340 -0.000 0.000 0.217 26 Q C -0.080 175.927 176.000 0.012 0.000 0.844 26 Q CA 0.087 55.893 55.803 0.004 0.000 0.957 26 Q CB 0.940 29.678 28.738 -0.000 0.000 1.127 26 Q HN 0.687 nan 8.270 nan 0.000 0.503 27 E N 0.544 120.755 120.200 0.018 0.000 4.230 27 E HA 0.336 4.686 4.350 -0.000 0.000 0.216 27 E C -0.989 175.629 176.600 0.030 0.000 1.132 27 E CA -0.273 56.139 56.400 0.021 0.000 1.404 27 E CB 1.222 30.932 29.700 0.016 0.000 1.183 27 E HN 0.166 nan 8.360 nan 0.000 0.431 28 A N 0.759 123.601 122.820 0.036 0.000 2.274 28 A HA 0.842 5.162 4.320 -0.000 0.000 0.297 28 A C 0.052 177.660 177.584 0.041 0.000 1.191 28 A CA -0.284 51.781 52.037 0.046 0.000 0.889 28 A CB 0.851 19.886 19.000 0.059 0.000 1.294 28 A HN 0.281 nan 8.150 nan 0.000 0.506 29 A N 0.595 123.441 122.820 0.043 0.000 3.216 29 A HA 0.569 4.889 4.320 -0.000 0.000 0.321 29 A C 0.094 177.699 177.584 0.034 0.000 1.042 29 A CA 0.228 52.289 52.037 0.041 0.000 0.838 29 A CB -0.889 18.142 19.000 0.051 0.000 1.136 29 A HN 1.284 nan 8.150 nan 0.000 0.483 30 N N -0.281 118.440 118.700 0.035 0.000 1.387 30 N HA -0.059 4.681 4.740 -0.000 0.000 0.119 30 N C -0.126 175.404 175.510 0.034 0.000 0.852 30 N CA 1.278 54.349 53.050 0.034 0.000 0.874 30 N CB -0.559 37.944 38.487 0.027 0.000 0.970 30 N HN 1.869 nan 8.380 nan 0.000 0.642 31 A N -1.085 121.752 122.820 0.028 0.000 2.605 31 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 31 A C -1.395 176.185 177.584 -0.006 0.000 1.062 31 A CA -0.346 51.703 52.037 0.020 0.000 0.682 31 A CB 1.469 20.498 19.000 0.049 0.000 1.278 31 A HN 0.468 nan 8.150 nan 0.000 0.410 32 V N 0.877 120.762 119.914 -0.049 0.000 2.547 32 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 32 V C -0.466 175.562 176.094 -0.109 0.000 1.040 32 V CA -0.487 61.760 62.300 -0.089 0.000 0.913 32 V CB 1.756 33.490 31.823 -0.149 0.000 0.992 32 V HN 0.737 nan 8.190 nan 0.000 0.449 33 V N 3.122 122.978 119.914 -0.096 0.000 2.304 33 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 33 V C 0.096 176.110 176.094 -0.133 0.000 1.018 33 V CA -0.718 61.507 62.300 -0.125 0.000 0.814 33 V CB 1.063 32.890 31.823 0.006 0.000 1.021 33 V HN 1.042 nan 8.190 nan 0.000 0.440 34 C N 5.862 125.047 119.300 -0.191 0.000 2.155 34 C HA -0.041 4.419 4.460 -0.000 0.000 0.396 34 C C 1.068 175.952 174.990 -0.177 0.000 1.545 34 C CA 0.196 59.028 59.018 -0.310 0.000 1.442 34 C CB -2.107 25.522 27.740 -0.185 0.000 2.553 34 C HN 0.940 nan 8.230 nan 0.000 0.598 35 Y N 0.204 120.507 120.300 0.006 0.000 3.721 35 Y HA -0.273 4.277 4.550 -0.000 0.000 0.218 35 Y C 1.356 177.272 175.900 0.026 0.000 1.188 35 Y CA 1.500 59.609 58.100 0.016 0.000 1.607 35 Y CB -2.067 36.404 38.460 0.018 0.000 1.496 35 Y HN 1.381 nan 8.280 nan 0.000 0.626 36 A N -1.256 121.613 122.820 0.082 0.000 2.799 36 A HA -0.272 4.048 4.320 -0.000 0.000 0.287 36 A C 0.381 178.050 177.584 0.141 0.000 1.484 36 A CA 1.588 53.686 52.037 0.102 0.000 0.813 36 A CB -1.397 17.659 19.000 0.094 0.000 1.009 36 A HN 0.634 nan 8.150 nan 0.000 0.545 37 E N -0.776 119.509 120.200 0.140 0.000 2.218 37 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 37 E C -0.345 176.341 176.600 0.144 0.000 0.879 37 E CA -0.697 55.797 56.400 0.156 0.000 0.762 37 E CB 1.001 30.782 29.700 0.135 0.000 1.166 37 E HN 0.491 nan 8.360 nan 0.000 0.415 38 W N 5.668 126.974 121.300 0.009 0.000 2.202 38 W HA 0.194 4.854 4.660 -0.000 0.000 0.332 38 W C -2.151 174.351 176.519 -0.028 0.000 1.263 38 W CA -1.728 55.609 57.345 -0.013 0.000 1.223 38 W CB 0.875 30.322 29.460 -0.021 0.000 1.128 38 W HN 0.357 nan 8.180 nan 0.000 0.573 39 P HA -0.014 nan 4.420 nan 0.000 0.268 39 P C -1.036 176.250 177.300 -0.024 0.000 1.205 39 P CA 0.747 63.784 63.100 -0.105 0.000 0.771 39 P CB 1.046 32.596 31.700 -0.250 0.000 0.858 40 E N 1.211 121.364 120.200 -0.078 0.000 2.429 40 E HA 0.369 4.719 4.350 -0.000 0.000 0.276 40 E C -0.981 175.516 176.600 -0.171 0.000 0.953 40 E CA -0.999 55.349 56.400 -0.086 0.000 0.787 40 E CB 0.720 30.438 29.700 0.029 0.000 1.307 40 E HN 0.260 nan 8.360 nan 0.000 0.458 41 Y N 0.225 120.504 120.300 -0.036 0.000 2.281 41 Y HA 0.193 4.743 4.550 -0.000 0.000 0.337 41 Y C 0.449 176.302 175.900 -0.079 0.000 1.304 41 Y CA -0.768 57.285 58.100 -0.079 0.000 1.465 41 Y CB 0.582 39.001 38.460 -0.070 0.000 1.350 41 Y HN 0.403 nan 8.280 nan 0.000 0.575 42 L N 5.811 127.089 121.223 0.092 0.000 2.385 42 L HA 0.298 4.638 4.340 -0.000 0.000 0.281 42 L C -2.268 174.615 176.870 0.021 0.000 1.106 42 L CA -1.783 53.060 54.840 0.005 0.000 0.856 42 L CB -0.283 41.743 42.059 -0.055 0.000 1.186 42 L HN 0.339 nan 8.230 nan 0.000 0.453 43 P HA 0.167 nan 4.420 nan 0.000 0.278 43 P C -0.249 177.054 177.300 0.006 0.000 1.238 43 P CA -0.390 62.721 63.100 0.018 0.000 0.794 43 P CB 1.008 32.722 31.700 0.025 0.000 0.955 44 D N 1.008 121.409 120.400 0.001 0.000 2.133 44 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 44 D C 1.781 178.082 176.300 0.003 0.000 1.001 44 D CA 1.100 55.098 54.000 -0.002 0.000 0.844 44 D CB -0.671 40.127 40.800 -0.004 0.000 0.944 44 D HN 0.142 nan 8.370 nan 0.000 0.447 45 V N 0.903 120.820 119.914 0.007 0.000 2.688 45 V HA -0.214 3.906 4.120 -0.000 0.000 0.256 45 V C 0.920 177.021 176.094 0.011 0.000 1.084 45 V CA 1.990 64.296 62.300 0.009 0.000 1.103 45 V CB -0.102 31.728 31.823 0.011 0.000 0.688 45 V HN 0.016 nan 8.190 nan 0.000 0.480 46 D N -0.188 120.219 120.400 0.012 0.000 2.392 46 D HA 0.304 4.944 4.640 -0.000 0.000 0.206 46 D C 0.936 177.243 176.300 0.012 0.000 1.046 46 D CA 0.789 54.799 54.000 0.015 0.000 0.865 46 D CB 0.152 40.965 40.800 0.020 0.000 0.969 46 D HN 0.562 nan 8.370 nan 0.000 0.509 47 A N -0.079 122.744 122.820 0.004 0.000 2.386 47 A HA 0.411 4.731 4.320 -0.000 0.000 0.246 47 A C 1.276 178.864 177.584 0.007 0.000 1.089 47 A CA 0.188 52.225 52.037 0.000 0.000 0.790 47 A CB 1.013 20.009 19.000 -0.007 0.000 1.042 47 A HN 0.059 nan 8.150 nan 0.000 0.497 48 S N -1.194 114.511 115.700 0.008 0.000 3.624 48 S HA 0.077 4.547 4.470 -0.000 0.000 0.244 48 S C 0.255 174.863 174.600 0.013 0.000 1.115 48 S CA 0.431 58.639 58.200 0.013 0.000 0.820 48 S CB -0.378 62.834 63.200 0.020 0.000 0.964 48 S HN 0.944 nan 8.310 nan 0.000 0.508 49 D N 2.799 123.208 120.400 0.015 0.000 2.502 49 D HA -0.022 4.618 4.640 -0.000 0.000 0.249 49 D C 1.295 177.602 176.300 0.012 0.000 1.188 49 D CA 0.655 54.666 54.000 0.018 0.000 0.890 49 D CB 1.080 41.892 40.800 0.020 0.000 1.140 49 D HN 0.233 nan 8.370 nan 0.000 0.505 50 V N 1.594 121.517 119.914 0.014 0.000 3.305 50 V HA 0.030 4.150 4.120 -0.000 0.000 0.269 50 V C 0.655 176.756 176.094 0.011 0.000 1.157 50 V CA 0.040 62.346 62.300 0.011 0.000 1.157 50 V CB -0.771 31.059 31.823 0.011 0.000 0.772 50 V HN 0.419 nan 8.190 nan 0.000 0.498 51 N N 2.567 121.277 118.700 0.018 0.000 2.513 51 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 51 N C -0.094 175.424 175.510 0.014 0.000 1.180 51 N CA 0.131 53.196 53.050 0.023 0.000 0.948 51 N CB 1.247 39.759 38.487 0.042 0.000 1.083 51 N HN 0.513 nan 8.380 nan 0.000 0.455 52 K N 1.044 121.451 120.400 0.012 0.000 2.412 52 K HA 0.025 4.345 4.320 -0.000 0.000 0.281 52 K C 0.312 176.916 176.600 0.005 0.000 1.027 52 K CA -0.304 55.982 56.287 -0.001 0.000 0.989 52 K CB 0.362 32.860 32.500 -0.002 0.000 0.935 52 K HN 0.560 nan 8.250 nan 0.000 0.475 53 T N 0.619 115.162 114.554 -0.018 0.000 2.849 53 T HA 0.211 4.561 4.350 -0.000 0.000 0.284 53 T C 0.054 174.741 174.700 -0.023 0.000 1.004 53 T CA -0.907 61.179 62.100 -0.024 0.000 1.021 53 T CB 1.492 70.323 68.868 -0.062 0.000 1.013 53 T HN 0.424 nan 8.240 nan 0.000 0.527 54 S N 0.410 116.104 115.700 -0.009 0.000 2.475 54 S HA 0.452 4.922 4.470 -0.000 0.000 0.298 54 S C -0.758 173.852 174.600 0.017 0.000 1.119 54 S CA -0.929 57.285 58.200 0.024 0.000 1.085 54 S CB 0.127 63.377 63.200 0.084 0.000 1.028 54 S HN 0.700 nan 8.310 nan 0.000 0.489 55 K N 5.078 125.484 120.400 0.011 0.000 2.592 55 K HA 0.284 4.604 4.320 -0.000 0.000 0.212 55 K C -2.217 174.429 176.600 0.076 0.000 1.013 55 K CA -1.619 54.683 56.287 0.025 0.000 1.034 55 K CB 1.365 33.803 32.500 -0.103 0.000 1.292 55 K HN 0.382 nan 8.250 nan 0.000 0.521 56 P HA -0.180 nan 4.420 nan 0.000 0.225 56 P C 0.149 177.524 177.300 0.125 0.000 1.148 56 P CA 0.910 64.100 63.100 0.149 0.000 0.779 56 P CB 0.220 32.058 31.700 0.231 0.000 0.780 57 D N -1.294 119.185 120.400 0.132 0.000 3.685 57 D HA -0.248 4.392 4.640 -0.000 0.000 0.152 57 D C 1.237 177.591 176.300 0.089 0.000 0.966 57 D CA 2.704 56.771 54.000 0.111 0.000 1.085 57 D CB -1.558 39.289 40.800 0.079 0.000 0.521 57 D HN 0.230 nan 8.370 nan 0.000 0.543 58 T N -2.133 112.456 114.554 0.058 0.000 2.996 58 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 58 T C 1.753 176.483 174.700 0.050 0.000 1.126 58 T CA 2.213 64.333 62.100 0.033 0.000 1.103 58 T CB -0.381 68.498 68.868 0.018 0.000 0.870 58 T HN 0.207 nan 8.240 nan 0.000 0.528 59 S N 0.337 116.092 115.700 0.092 0.000 2.562 59 S HA 0.181 4.651 4.470 -0.000 0.000 0.221 59 S C 1.833 176.557 174.600 0.205 0.000 0.975 59 S CA 0.564 58.837 58.200 0.123 0.000 0.918 59 S CB 0.254 63.527 63.200 0.120 0.000 0.772 59 S HN 0.750 nan 8.310 nan 0.000 0.531 60 V N -4.125 115.930 119.914 0.235 0.000 3.426 60 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 60 V C 0.278 176.530 176.094 0.263 0.000 1.530 60 V CA -0.276 62.265 62.300 0.402 0.000 1.021 60 V CB -0.229 31.940 31.823 0.576 0.000 0.824 60 V HN 0.297 nan 8.190 nan 0.000 0.432 61 C N 4.535 123.892 119.300 0.095 0.000 2.379 61 C HA 0.749 5.209 4.460 -0.000 0.000 0.476 61 C C 0.768 175.650 174.990 -0.181 0.000 1.068 61 C CA -0.618 58.370 59.018 -0.051 0.000 1.406 61 C CB -2.317 25.394 27.740 -0.049 0.000 1.496 61 C HN 0.757 nan 8.230 nan 0.000 0.551 62 R N -0.643 119.686 120.500 -0.284 0.000 2.831 62 R HA 0.647 4.987 4.340 -0.000 0.000 0.266 62 R C -1.288 174.647 176.300 -0.609 0.000 1.051 62 R CA -0.810 55.028 56.100 -0.437 0.000 0.943 62 R CB 0.898 30.986 30.300 -0.353 0.000 1.228 62 R HN 0.156 nan 8.270 nan 0.000 0.467 63 F N 1.145 120.881 119.950 -0.357 0.000 2.438 63 F HA 0.328 4.855 4.527 -0.000 0.000 0.356 63 F C -0.456 175.105 175.800 -0.398 0.000 1.099 63 F CA -0.248 57.578 58.000 -0.290 0.000 1.185 63 F CB 0.802 39.705 39.000 -0.162 0.000 1.115 63 F HN 0.270 nan 8.300 nan 0.000 0.526 64 Y N 1.330 121.725 120.300 0.158 0.000 2.341 64 Y HA 0.330 4.880 4.550 -0.000 0.000 0.338 64 Y C 0.177 176.098 175.900 0.035 0.000 0.965 64 Y CA -0.946 57.195 58.100 0.069 0.000 1.108 64 Y CB 1.863 40.334 38.460 0.020 0.000 1.180 64 Y HN 0.366 nan 8.280 nan 0.000 0.458 65 T N 5.521 120.166 114.554 0.152 0.000 2.743 65 T HA 0.329 4.679 4.350 -0.000 0.000 0.292 65 T C 0.036 174.752 174.700 0.027 0.000 0.972 65 T CA -0.589 61.537 62.100 0.043 0.000 0.967 65 T CB 0.184 69.056 68.868 0.007 0.000 0.926 65 T HN 0.218 nan 8.240 nan 0.000 0.459 66 L N 2.548 123.747 121.223 -0.039 0.000 2.456 66 L HA 0.243 4.583 4.340 -0.000 0.000 0.246 66 L C 0.987 177.857 176.870 -0.001 0.000 1.238 66 L CA 0.130 54.954 54.840 -0.027 0.000 0.826 66 L CB 0.137 42.120 42.059 -0.127 0.000 1.150 66 L HN 0.517 nan 8.230 nan 0.000 0.514 67 D N -0.391 120.040 120.400 0.052 0.000 2.389 67 D HA 0.111 4.751 4.640 -0.000 0.000 0.247 67 D C -0.295 176.023 176.300 0.030 0.000 1.128 67 D CA 0.094 54.125 54.000 0.051 0.000 0.884 67 D CB 0.679 41.527 40.800 0.080 0.000 1.194 67 D HN 0.389 nan 8.370 nan 0.000 0.441 68 S N 2.006 117.707 115.700 0.001 0.000 2.562 68 S HA 0.155 4.625 4.470 -0.000 0.000 0.281 68 S C 0.446 175.024 174.600 -0.036 0.000 1.333 68 S CA -0.268 57.911 58.200 -0.035 0.000 1.052 68 S CB 0.856 64.038 63.200 -0.031 0.000 0.884 68 S HN 0.203 nan 8.310 nan 0.000 0.506 69 K N 1.455 121.777 120.400 -0.131 0.000 2.123 69 K HA 0.538 4.858 4.320 -0.000 0.000 0.248 69 K C -0.374 176.167 176.600 -0.098 0.000 0.969 69 K CA -0.338 55.822 56.287 -0.210 0.000 0.882 69 K CB 1.158 33.199 32.500 -0.765 0.000 1.080 69 K HN 0.477 nan 8.250 nan 0.000 0.441 70 T N 1.663 116.263 114.554 0.077 0.000 2.788 70 T HA 0.155 4.505 4.350 -0.000 0.000 0.296 70 T C -1.272 173.680 174.700 0.419 0.000 1.009 70 T CA -0.550 61.667 62.100 0.195 0.000 0.949 70 T CB 0.161 69.132 68.868 0.171 0.000 0.946 70 T HN 0.360 nan 8.240 nan 0.000 0.453 71 W N 5.928 127.340 121.300 0.187 0.000 2.387 71 W HA 0.463 5.123 4.660 -0.000 0.000 0.310 71 W C 0.286 176.925 176.519 0.201 0.000 1.181 71 W CA -0.975 56.553 57.345 0.305 0.000 1.333 71 W CB -0.165 29.436 29.460 0.235 0.000 1.286 71 W HN 0.687 nan 8.180 nan 0.000 0.455 72 T N 1.261 116.121 114.554 0.511 0.000 2.940 72 T HA 0.191 4.541 4.350 -0.000 0.000 0.288 72 T C 0.865 175.669 174.700 0.172 0.000 1.045 72 T CA -0.355 61.869 62.100 0.206 0.000 1.018 72 T CB 1.632 70.600 68.868 0.167 0.000 1.151 72 T HN 0.276 nan 8.240 nan 0.000 0.529 73 T N -0.008 114.573 114.554 0.046 0.000 2.996 73 T HA 0.054 4.404 4.350 -0.000 0.000 0.271 73 T C 1.613 176.364 174.700 0.085 0.000 1.126 73 T CA 1.877 63.999 62.100 0.036 0.000 1.103 73 T CB -1.070 67.795 68.868 -0.004 0.000 0.870 73 T HN 0.863 nan 8.240 nan 0.000 0.528 74 G N -0.334 108.525 108.800 0.097 0.000 3.062 74 G HA2 0.255 4.215 3.960 -0.000 0.000 0.228 74 G HA3 0.255 4.215 3.960 -0.000 0.000 0.228 74 G C 0.436 175.367 174.900 0.052 0.000 1.094 74 G CA -0.191 44.947 45.100 0.063 0.000 0.782 74 G HN 0.430 nan 8.290 nan 0.000 0.541 75 S N 0.843 116.617 115.700 0.123 0.000 2.558 75 S HA 0.130 4.599 4.470 -0.000 0.000 0.291 75 S C 1.102 175.603 174.600 -0.166 0.000 1.306 75 S CA 0.032 58.223 58.200 -0.014 0.000 1.056 75 S CB 1.331 64.621 63.200 0.151 0.000 0.836 75 S HN 0.145 nan 8.310 nan 0.000 0.504 76 K N 0.999 121.173 120.400 -0.376 0.000 2.313 76 K HA 0.305 4.625 4.320 -0.000 0.000 0.197 76 K C 1.088 177.399 176.600 -0.482 0.000 1.061 76 K CA 0.736 56.820 56.287 -0.338 0.000 0.980 76 K CB 0.174 32.505 32.500 -0.282 0.000 0.888 76 K HN 0.876 nan 8.250 nan 0.000 0.502 77 G N -0.259 107.976 108.800 -0.942 0.000 2.369 77 G HA2 0.133 4.093 3.960 -0.000 0.000 0.307 77 G HA3 0.133 4.093 3.960 -0.000 0.000 0.307 77 G C -1.776 172.424 174.900 -1.166 0.000 1.327 77 G CA -0.986 43.553 45.100 -0.934 0.000 0.963 77 G HN 0.004 nan 8.290 nan 0.000 0.590 78 W N -1.542 119.651 121.300 -0.179 0.000 3.062 78 W HA 0.616 5.275 4.660 -0.000 0.000 0.336 78 W C -0.701 175.594 176.519 -0.373 0.000 1.224 78 W CA -0.925 56.194 57.345 -0.377 0.000 1.159 78 W CB 2.032 31.131 29.460 -0.601 0.000 1.454 78 W HN 0.987 nan 8.180 nan 0.000 0.569 79 C N 2.602 121.700 119.300 -0.336 0.000 2.599 79 C HA 0.630 5.090 4.460 -0.000 0.000 0.354 79 C C -0.476 174.351 174.990 -0.271 0.000 1.092 79 C CA -0.326 58.599 59.018 -0.155 0.000 1.280 79 C CB 0.040 27.752 27.740 -0.048 0.000 1.829 79 C HN 0.727 nan 8.230 nan 0.000 0.454 80 W N 3.444 124.758 121.300 0.022 0.000 2.578 80 W HA 0.602 5.262 4.660 -0.000 0.000 0.364 80 W C -0.164 176.322 176.519 -0.055 0.000 1.144 80 W CA -0.754 56.579 57.345 -0.019 0.000 1.242 80 W CB 1.756 31.189 29.460 -0.046 0.000 1.382 80 W HN 0.519 nan 8.180 nan 0.000 0.625 81 K N 1.177 121.674 120.400 0.162 0.000 2.501 81 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 81 K C -1.107 175.469 176.600 -0.040 0.000 0.934 81 K CA -0.596 55.699 56.287 0.014 0.000 0.797 81 K CB 2.334 34.793 32.500 -0.069 0.000 1.270 81 K HN 0.237 nan 8.250 nan 0.000 0.431 82 L N 4.079 125.235 121.223 -0.113 0.000 2.334 82 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 82 L C -1.509 175.330 176.870 -0.052 0.000 1.013 82 L CA -1.991 52.744 54.840 -0.174 0.000 0.816 82 L CB 1.949 43.686 42.059 -0.536 0.000 1.278 82 L HN 0.538 nan 8.230 nan 0.000 0.431 83 P HA -0.108 nan 4.420 nan 0.000 0.237 83 P C 0.695 178.073 177.300 0.130 0.000 1.178 83 P CA 0.614 63.824 63.100 0.184 0.000 0.766 83 P CB 0.378 32.319 31.700 0.403 0.000 0.876 84 D N 2.043 122.477 120.400 0.055 0.000 2.268 84 D HA -0.266 4.374 4.640 -0.000 0.000 0.189 84 D C 2.051 178.415 176.300 0.106 0.000 1.010 84 D CA 2.535 56.577 54.000 0.070 0.000 0.862 84 D CB -0.798 39.976 40.800 -0.044 0.000 0.943 84 D HN 0.070 nan 8.370 nan 0.000 0.451 85 A N -0.597 122.271 122.820 0.081 0.000 2.093 85 A HA -0.128 4.192 4.320 -0.000 0.000 0.222 85 A C 2.179 179.804 177.584 0.068 0.000 1.162 85 A CA 1.466 53.570 52.037 0.111 0.000 0.655 85 A CB -0.600 18.463 19.000 0.104 0.000 0.805 85 A HN 0.474 nan 8.150 nan 0.000 0.461 86 L N -0.549 120.713 121.223 0.064 0.000 2.728 86 L HA 0.056 4.396 4.340 -0.000 0.000 0.238 86 L C 2.125 179.097 176.870 0.169 0.000 1.143 86 L CA 0.343 55.203 54.840 0.033 0.000 0.937 86 L CB -0.046 41.956 42.059 -0.096 0.000 1.225 86 L HN 0.455 nan 8.230 nan 0.000 0.507 87 K N 0.160 120.680 120.400 0.200 0.000 2.286 87 K HA -0.213 4.107 4.320 -0.000 0.000 0.203 87 K C 0.162 176.935 176.600 0.288 0.000 1.045 87 K CA 1.667 58.100 56.287 0.244 0.000 0.935 87 K CB 0.010 32.692 32.500 0.303 0.000 0.737 87 K HN 0.295 nan 8.250 nan 0.000 0.460 88 D N 0.406 120.914 120.400 0.179 0.000 2.462 88 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 88 D C -0.193 176.140 176.300 0.056 0.000 1.173 88 D CA -0.061 54.018 54.000 0.131 0.000 0.831 88 D CB 0.379 41.240 40.800 0.103 0.000 1.001 88 D HN 0.135 nan 8.370 nan 0.000 0.499 89 M N 0.842 120.426 119.600 -0.027 0.000 2.077 89 M HA 0.277 4.757 4.480 -0.000 0.000 0.348 89 M C 1.415 177.633 176.300 -0.136 0.000 1.252 89 M CA -0.221 54.932 55.300 -0.244 0.000 1.096 89 M CB 0.389 32.486 32.600 -0.839 0.000 1.568 89 M HN 0.057 nan 8.290 nan 0.000 0.456 90 G N 3.325 112.164 108.800 0.066 0.000 2.582 90 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.369 90 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.369 90 G C 0.948 175.958 174.900 0.182 0.000 1.370 90 G CA 0.460 45.673 45.100 0.190 0.000 0.955 90 G HN 0.502 nan 8.290 nan 0.000 0.525 91 V N 0.296 120.348 119.914 0.229 0.000 2.626 91 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 91 V C 2.313 178.515 176.094 0.180 0.000 1.067 91 V CA 2.556 64.964 62.300 0.181 0.000 1.081 91 V CB -0.853 31.074 31.823 0.172 0.000 0.686 91 V HN 0.544 nan 8.190 nan 0.000 0.468 92 F N 2.153 122.186 119.950 0.138 0.000 2.069 92 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 92 F C 2.232 178.059 175.800 0.046 0.000 1.113 92 F CA 1.888 59.973 58.000 0.143 0.000 1.214 92 F CB -0.863 38.230 39.000 0.155 0.000 0.978 92 F HN 0.151 nan 8.300 nan 0.000 0.474 93 G N -0.160 108.733 108.800 0.154 0.000 2.459 93 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 93 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 93 G C 1.483 176.416 174.900 0.055 0.000 1.183 93 G CA 0.818 45.970 45.100 0.087 0.000 0.776 93 G HN 0.347 nan 8.290 nan 0.000 0.552 94 Q N 0.691 120.563 119.800 0.119 0.000 2.062 94 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 94 Q C 2.484 178.572 176.000 0.147 0.000 0.996 94 Q CA 1.340 57.266 55.803 0.206 0.000 0.859 94 Q CB -0.699 28.169 28.738 0.217 0.000 0.920 94 Q HN 0.474 nan 8.270 nan 0.000 0.415 95 N N 0.159 118.762 118.700 -0.162 0.000 2.149 95 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 95 N C 1.837 177.037 175.510 -0.516 0.000 1.019 95 N CA 0.947 53.706 53.050 -0.485 0.000 0.857 95 N CB -0.215 37.431 38.487 -1.401 0.000 0.997 95 N HN 0.293 nan 8.380 nan 0.000 0.426 96 M N -0.466 118.798 119.600 -0.560 0.000 2.106 96 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 96 M C 1.326 177.399 176.300 -0.379 0.000 1.068 96 M CA 1.685 56.713 55.300 -0.453 0.000 1.100 96 M CB -0.109 32.130 32.600 -0.602 0.000 1.351 96 M HN 0.034 nan 8.290 nan 0.000 0.404 97 F N -1.915 117.975 119.950 -0.100 0.000 2.387 97 F HA -0.010 4.517 4.527 -0.000 0.000 0.294 97 F C 1.698 177.377 175.800 -0.201 0.000 1.093 97 F CA 0.731 58.639 58.000 -0.153 0.000 1.420 97 F CB -0.421 38.427 39.000 -0.254 0.000 1.086 97 F HN -0.016 nan 8.300 nan 0.000 0.531 98 F N -0.960 119.002 119.950 0.019 0.000 2.558 98 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 98 F C 0.722 176.356 175.800 -0.277 0.000 1.119 98 F CA 0.602 58.521 58.000 -0.135 0.000 1.451 98 F CB -0.701 38.162 39.000 -0.228 0.000 1.091 98 F HN -0.100 nan 8.300 nan 0.000 0.563 99 H N -2.372 116.753 119.070 0.092 0.000 2.499 99 H HA 0.234 4.790 4.556 -0.000 0.000 0.340 99 H C 1.162 176.535 175.328 0.074 0.000 1.148 99 H CA 0.000 56.098 56.048 0.083 0.000 1.215 99 H CB 1.705 31.527 29.762 0.099 0.000 1.529 99 H HN -0.232 nan 8.280 nan 0.000 0.510 100 S N 2.038 117.856 115.700 0.196 0.000 2.371 100 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 100 S C 0.389 175.075 174.600 0.145 0.000 1.029 100 S CA 0.760 59.041 58.200 0.135 0.000 0.978 100 S CB 0.041 63.305 63.200 0.107 0.000 0.833 100 S HN 0.402 nan 8.310 nan 0.000 0.466 101 L N -0.587 120.740 121.223 0.173 0.000 2.309 101 L HA 0.799 5.139 4.340 -0.000 0.000 0.261 101 L C 0.008 176.960 176.870 0.136 0.000 1.021 101 L CA -0.597 54.322 54.840 0.131 0.000 0.823 101 L CB 2.286 44.397 42.059 0.088 0.000 1.366 101 L HN 0.257 nan 8.230 nan 0.000 0.423 102 G N 0.758 109.589 108.800 0.053 0.000 2.596 102 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 102 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 102 G C -2.173 172.634 174.900 -0.155 0.000 1.513 102 G CA -0.767 44.290 45.100 -0.072 0.000 0.851 102 G HN 0.709 nan 8.290 nan 0.000 0.548 103 R N -0.528 119.760 120.500 -0.355 0.000 2.771 103 R HA 0.894 5.234 4.340 -0.000 0.000 0.274 103 R C -1.292 174.788 176.300 -0.366 0.000 0.987 103 R CA -0.646 55.181 56.100 -0.454 0.000 0.908 103 R CB 2.118 31.842 30.300 -0.960 0.000 1.213 103 R HN 1.094 nan 8.270 nan 0.000 0.468 104 S N 0.421 116.036 115.700 -0.142 0.000 2.595 104 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 104 S C -1.391 172.991 174.600 -0.362 0.000 1.145 104 S CA -0.160 57.872 58.200 -0.279 0.000 0.825 104 S CB 1.537 64.566 63.200 -0.284 0.000 1.107 104 S HN 1.030 nan 8.310 nan 0.000 0.461 105 G N 0.649 109.090 108.800 -0.597 0.000 2.685 105 G HA2 0.821 4.781 3.960 -0.000 0.000 0.298 105 G HA3 0.821 4.781 3.960 -0.000 0.000 0.298 105 G C -2.129 172.240 174.900 -0.886 0.000 1.277 105 G CA -0.573 44.191 45.100 -0.560 0.000 0.986 105 G HN 0.604 nan 8.290 nan 0.000 0.487 106 Y N -1.871 118.335 120.300 -0.157 0.000 2.689 106 Y HA 0.668 5.218 4.550 -0.000 0.000 0.333 106 Y C -0.051 175.731 175.900 -0.197 0.000 1.190 106 Y CA -1.130 56.863 58.100 -0.178 0.000 1.063 106 Y CB 1.789 40.162 38.460 -0.146 0.000 1.294 106 Y HN 0.428 nan 8.280 nan 0.000 0.466 107 T N 1.831 116.395 114.554 0.016 0.000 2.833 107 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 107 T C -1.136 173.638 174.700 0.123 0.000 1.015 107 T CA -0.521 61.581 62.100 0.003 0.000 0.963 107 T CB 0.624 69.489 68.868 -0.005 0.000 0.955 107 T HN 0.380 nan 8.240 nan 0.000 0.449 108 V N 4.322 124.271 119.914 0.058 0.000 2.407 108 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 108 V C -0.350 175.793 176.094 0.082 0.000 1.037 108 V CA -0.629 61.691 62.300 0.033 0.000 0.900 108 V CB 1.008 32.790 31.823 -0.067 0.000 0.983 108 V HN 0.814 nan 8.190 nan 0.000 0.459 109 H N 3.650 122.674 119.070 -0.076 0.000 2.860 109 H HA 0.601 5.157 4.556 -0.000 0.000 0.312 109 H C -1.029 174.194 175.328 -0.175 0.000 0.995 109 H CA -0.385 55.584 56.048 -0.132 0.000 1.311 109 H CB 1.517 31.151 29.762 -0.214 0.000 1.478 109 H HN 0.399 nan 8.280 nan 0.000 0.508 110 V N 5.939 125.616 119.914 -0.394 0.000 2.394 110 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 110 V C -0.243 175.576 176.094 -0.459 0.000 1.031 110 V CA -0.601 61.471 62.300 -0.379 0.000 0.881 110 V CB 1.373 33.043 31.823 -0.256 0.000 0.982 110 V HN 0.765 nan 8.190 nan 0.000 0.451 111 Q N 2.700 122.276 119.800 -0.373 0.000 2.306 111 Q HA 0.758 5.098 4.340 -0.000 0.000 0.265 111 Q C -0.716 175.196 176.000 -0.146 0.000 1.022 111 Q CA -0.394 55.239 55.803 -0.283 0.000 0.853 111 Q CB 2.351 30.942 28.738 -0.245 0.000 1.327 111 Q HN 0.779 nan 8.270 nan 0.000 0.449 112 C N 3.572 122.827 119.300 -0.076 0.000 3.130 112 C HA 0.328 4.788 4.460 -0.000 0.000 0.386 112 C C -1.673 173.335 174.990 0.030 0.000 1.064 112 C CA -0.758 58.267 59.018 0.013 0.000 1.298 112 C CB -0.362 27.436 27.740 0.095 0.000 1.675 112 C HN 0.993 nan 8.230 nan 0.000 0.527 113 N N 3.911 122.609 118.700 -0.004 0.000 2.472 113 N HA 0.858 5.598 4.740 -0.000 0.000 0.289 113 N C -0.030 175.433 175.510 -0.079 0.000 1.156 113 N CA 0.158 53.192 53.050 -0.027 0.000 0.940 113 N CB 2.302 40.768 38.487 -0.035 0.000 1.200 113 N HN 0.867 nan 8.380 nan 0.000 0.511 114 A N 0.187 122.926 122.820 -0.135 0.000 4.258 114 A HA 0.703 5.023 4.320 -0.000 0.000 0.158 114 A C -0.398 177.025 177.584 -0.268 0.000 0.780 114 A CA 0.288 52.107 52.037 -0.363 0.000 1.200 114 A CB 0.283 19.021 19.000 -0.436 0.000 2.104 114 A HN 0.958 nan 8.150 nan 0.000 0.922 115 T N -2.572 111.851 114.554 -0.219 0.000 2.812 115 T HA 0.504 4.854 4.350 -0.000 0.000 0.294 115 T C -0.141 174.645 174.700 0.144 0.000 1.159 115 T CA -0.282 61.865 62.100 0.078 0.000 1.008 115 T CB 1.431 70.483 68.868 0.306 0.000 1.289 115 T HN 0.393 nan 8.240 nan 0.000 0.514 116 K N -0.379 120.080 120.400 0.098 0.000 2.555 116 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 116 K C 0.407 176.898 176.600 -0.182 0.000 1.032 116 K CA 0.639 56.878 56.287 -0.081 0.000 1.004 116 K CB -0.289 32.087 32.500 -0.206 0.000 0.804 116 K HN 0.501 nan 8.250 nan 0.000 0.496 117 F N -0.989 119.026 119.950 0.108 0.000 2.678 117 F HA 0.119 4.646 4.527 -0.000 0.000 0.291 117 F C 1.012 176.836 175.800 0.040 0.000 1.123 117 F CA -0.306 57.731 58.000 0.062 0.000 1.395 117 F CB 0.044 39.067 39.000 0.038 0.000 1.121 117 F HN -0.046 nan 8.300 nan 0.000 0.592 118 H N -0.154 118.994 119.070 0.130 0.000 2.548 118 H HA 0.449 5.005 4.556 -0.000 0.000 0.366 118 H C 0.262 175.591 175.328 0.001 0.000 1.433 118 H CA -0.176 55.891 56.048 0.032 0.000 1.443 118 H CB 0.724 30.480 29.762 -0.011 0.000 1.594 118 H HN -0.044 nan 8.280 nan 0.000 0.608 119 S N -0.528 115.229 115.700 0.095 0.000 2.543 119 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 119 S C -0.719 173.897 174.600 0.026 0.000 1.152 119 S CA -0.026 58.205 58.200 0.050 0.000 0.910 119 S CB 1.328 64.540 63.200 0.021 0.000 1.105 119 S HN 1.193 nan 8.310 nan 0.000 0.465 120 G N 0.315 109.176 108.800 0.102 0.000 2.404 120 G HA2 0.495 4.455 3.960 -0.000 0.000 0.298 120 G HA3 0.495 4.455 3.960 -0.000 0.000 0.298 120 G C -1.557 173.563 174.900 0.367 0.000 1.577 120 G CA -0.025 45.219 45.100 0.240 0.000 0.847 120 G HN 1.541 nan 8.290 nan 0.000 0.598 121 C N 2.332 121.881 119.300 0.416 0.000 2.522 121 C HA 0.713 5.173 4.460 -0.000 0.000 0.344 121 C C -0.261 174.877 174.990 0.247 0.000 1.104 121 C CA -0.632 58.543 59.018 0.261 0.000 1.317 121 C CB -0.701 27.079 27.740 0.067 0.000 1.896 121 C HN 0.721 nan 8.230 nan 0.000 0.443 122 L N 5.309 126.648 121.223 0.193 0.000 2.307 122 L HA 0.550 4.890 4.340 -0.000 0.000 0.282 122 L C -0.160 176.864 176.870 0.256 0.000 1.051 122 L CA -0.636 54.243 54.840 0.066 0.000 0.804 122 L CB 1.392 43.365 42.059 -0.143 0.000 1.197 122 L HN 0.516 nan 8.230 nan 0.000 0.431 123 L N 4.564 125.894 121.223 0.179 0.000 2.265 123 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 123 L C -0.609 176.219 176.870 -0.070 0.000 1.033 123 L CA -0.078 54.762 54.840 0.001 0.000 0.814 123 L CB 1.397 43.448 42.059 -0.014 0.000 1.203 123 L HN 0.250 nan 8.230 nan 0.000 0.423 124 V N 6.328 126.173 119.914 -0.115 0.000 2.347 124 V HA 0.649 4.769 4.120 -0.000 0.000 0.280 124 V C -0.251 175.797 176.094 -0.078 0.000 1.021 124 V CA -0.488 61.771 62.300 -0.070 0.000 0.847 124 V CB 1.380 33.163 31.823 -0.067 0.000 0.990 124 V HN 0.641 nan 8.190 nan 0.000 0.444 125 V N 6.035 125.912 119.914 -0.062 0.000 3.007 125 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 125 V C -1.075 174.961 176.094 -0.096 0.000 1.120 125 V CA -0.399 61.866 62.300 -0.057 0.000 0.980 125 V CB 2.808 34.593 31.823 -0.063 0.000 1.033 125 V HN 0.553 nan 8.190 nan 0.000 0.429 126 V N 6.632 126.483 119.914 -0.105 0.000 2.417 126 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 126 V C -0.270 175.669 176.094 -0.258 0.000 1.024 126 V CA -0.349 61.865 62.300 -0.143 0.000 0.861 126 V CB 1.511 33.279 31.823 -0.091 0.000 0.985 126 V HN 0.690 nan 8.190 nan 0.000 0.436 127 I N 6.932 127.265 120.570 -0.394 0.000 2.390 127 I HA 0.371 4.541 4.170 -0.000 0.000 0.283 127 I C -2.574 173.350 176.117 -0.321 0.000 1.016 127 I CA -2.028 58.849 61.300 -0.704 0.000 1.151 127 I CB 2.161 39.522 38.000 -1.064 0.000 1.293 127 I HN 0.393 nan 8.210 nan 0.000 0.458 128 P HA 0.046 nan 4.420 nan 0.000 0.271 128 P C -0.487 176.825 177.300 0.019 0.000 1.216 128 P CA 0.045 63.142 63.100 -0.006 0.000 0.776 128 P CB 0.371 32.125 31.700 0.090 0.000 0.881 129 E N 0.481 120.713 120.200 0.054 0.000 2.197 129 E HA -0.292 4.058 4.350 -0.000 0.000 0.184 129 E C -0.302 176.369 176.600 0.117 0.000 1.439 129 E CA 0.810 57.275 56.400 0.109 0.000 0.688 129 E CB -2.024 27.743 29.700 0.111 0.000 1.090 129 E HN 0.693 nan 8.360 nan 0.000 0.341 130 H N 1.013 120.059 119.070 -0.040 0.000 2.923 130 H HA 0.167 4.723 4.556 -0.000 0.000 0.251 130 H C 0.617 175.926 175.328 -0.031 0.000 1.741 130 H CA -0.280 55.728 56.048 -0.066 0.000 1.387 130 H CB 0.341 30.034 29.762 -0.114 0.000 1.740 130 H HN 0.239 nan 8.280 nan 0.000 0.544 131 Q N 5.446 125.263 119.800 0.029 0.000 2.307 131 Q HA 0.140 4.480 4.340 -0.000 0.000 0.261 131 Q C -0.528 175.394 176.000 -0.131 0.000 1.051 131 Q CA -0.519 55.254 55.803 -0.050 0.000 0.911 131 Q CB 0.467 29.204 28.738 -0.002 0.000 1.227 131 Q HN 0.666 nan 8.270 nan 0.000 0.418 132 L N 2.520 123.615 121.223 -0.213 0.000 2.472 132 L HA 0.466 4.805 4.340 -0.000 0.000 0.260 132 L C 0.246 177.053 176.870 -0.105 0.000 1.209 132 L CA -0.591 54.118 54.840 -0.218 0.000 0.817 132 L CB 0.604 42.532 42.059 -0.219 0.000 1.106 132 L HN 0.681 nan 8.230 nan 0.000 0.479 133 A N 1.102 123.874 122.820 -0.079 0.000 2.320 133 A HA 0.533 4.853 4.320 -0.000 0.000 0.334 133 A C -0.313 177.230 177.584 -0.069 0.000 1.147 133 A CA -0.390 51.614 52.037 -0.055 0.000 0.820 133 A CB 1.555 20.538 19.000 -0.028 0.000 1.218 133 A HN 0.582 nan 8.150 nan 0.000 0.482 134 S N -0.049 115.592 115.700 -0.099 0.000 2.513 134 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 134 S C 1.350 175.836 174.600 -0.189 0.000 1.254 134 S CA -0.319 57.763 58.200 -0.195 0.000 1.053 134 S CB 0.113 63.178 63.200 -0.225 0.000 0.958 134 S HN 0.825 nan 8.310 nan 0.000 0.491 135 H N 2.770 121.803 119.070 -0.062 0.000 2.489 135 H HA 0.047 4.603 4.556 -0.000 0.000 0.293 135 H C 1.219 176.522 175.328 -0.041 0.000 1.066 135 H CA 1.184 57.204 56.048 -0.047 0.000 1.305 135 H CB 0.004 29.730 29.762 -0.060 0.000 1.386 135 H HN 0.716 nan 8.280 nan 0.000 0.551 136 E N 1.148 121.166 120.200 -0.304 0.000 2.347 136 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 136 E C 1.150 177.715 176.600 -0.058 0.000 1.008 136 E CA 0.392 56.726 56.400 -0.110 0.000 0.852 136 E CB 0.093 29.681 29.700 -0.187 0.000 0.783 136 E HN 0.700 nan 8.360 nan 0.000 0.505 137 G N -0.321 108.437 108.800 -0.070 0.000 2.539 137 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 137 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 137 G C 0.755 175.627 174.900 -0.046 0.000 1.233 137 G CA -0.339 44.735 45.100 -0.043 0.000 0.936 137 G HN 0.736 nan 8.290 nan 0.000 0.571 138 G N 0.472 109.253 108.800 -0.032 0.000 2.698 138 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.337 138 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.337 138 G C 0.837 175.718 174.900 -0.032 0.000 1.286 138 G CA 2.085 47.168 45.100 -0.028 0.000 1.000 138 G HN 2.605 nan 8.290 nan 0.000 0.547 139 N N -0.134 118.547 118.700 -0.032 0.000 2.451 139 N HA 0.305 5.045 4.740 -0.000 0.000 0.271 139 N C -0.120 175.369 175.510 -0.036 0.000 1.410 139 N CA 0.376 53.407 53.050 -0.030 0.000 0.884 139 N CB 0.351 38.825 38.487 -0.021 0.000 1.332 139 N HN 0.609 nan 8.380 nan 0.000 0.498 140 V N 0.781 120.663 119.914 -0.053 0.000 2.614 140 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 140 V C 1.089 177.144 176.094 -0.066 0.000 1.049 140 V CA -0.447 61.814 62.300 -0.066 0.000 1.038 140 V CB 1.056 32.815 31.823 -0.107 0.000 0.980 140 V HN 0.440 nan 8.190 nan 0.000 0.481 141 S N 3.425 119.099 115.700 -0.043 0.000 2.686 141 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 141 S C -0.453 174.130 174.600 -0.029 0.000 1.194 141 S CA -0.540 57.646 58.200 -0.022 0.000 0.990 141 S CB 1.446 64.653 63.200 0.011 0.000 1.029 141 S HN 0.503 nan 8.310 nan 0.000 0.560 142 V N 3.872 123.793 119.914 0.011 0.000 2.325 142 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 142 V C -0.166 176.021 176.094 0.157 0.000 1.016 142 V CA -0.917 61.409 62.300 0.043 0.000 0.818 142 V CB 1.135 32.968 31.823 0.016 0.000 1.019 142 V HN 0.809 nan 8.190 nan 0.000 0.434 143 K N 2.988 123.542 120.400 0.257 0.000 2.561 143 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 143 K C 0.987 177.775 176.600 0.314 0.000 0.975 143 K CA 0.178 56.653 56.287 0.312 0.000 1.024 143 K CB 0.996 33.735 32.500 0.399 0.000 0.883 143 K HN 0.703 nan 8.250 nan 0.000 0.496 144 Y N 3.284 123.640 120.300 0.094 0.000 2.029 144 Y HA -0.400 4.150 4.550 -0.000 0.000 0.269 144 Y C 2.295 178.224 175.900 0.049 0.000 1.201 144 Y CA 2.952 61.083 58.100 0.052 0.000 1.115 144 Y CB -0.523 37.880 38.460 -0.094 0.000 0.945 144 Y HN 0.793 nan 8.280 nan 0.000 0.497 145 T N -0.576 114.071 114.554 0.155 0.000 2.760 145 T HA -0.277 4.073 4.350 -0.000 0.000 0.269 145 T C 1.436 175.995 174.700 -0.234 0.000 1.047 145 T CA 1.781 63.818 62.100 -0.105 0.000 1.139 145 T CB -0.954 67.667 68.868 -0.412 0.000 0.855 145 T HN 0.323 nan 8.240 nan 0.000 0.471 146 F N 2.251 122.266 119.950 0.108 0.000 2.661 146 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 146 F C 2.469 178.277 175.800 0.014 0.000 1.137 146 F CA 0.792 58.825 58.000 0.054 0.000 1.454 146 F CB -0.662 38.362 39.000 0.041 0.000 1.103 146 F HN 0.303 nan 8.300 nan 0.000 0.577 147 T N -4.748 109.886 114.554 0.135 0.000 3.129 147 T HA 0.162 4.512 4.350 -0.000 0.000 0.267 147 T C 0.047 174.606 174.700 -0.235 0.000 1.018 147 T CA 0.044 62.124 62.100 -0.033 0.000 0.903 147 T CB -0.607 68.214 68.868 -0.078 0.000 1.067 147 T HN 0.203 nan 8.240 nan 0.000 0.549 148 H N 1.469 120.457 119.070 -0.137 0.000 2.624 148 H HA 0.317 4.873 4.556 -0.000 0.000 0.233 148 H C -1.822 173.488 175.328 -0.029 0.000 1.376 148 H CA -1.746 54.231 56.048 -0.119 0.000 1.137 148 H CB 0.912 30.540 29.762 -0.222 0.000 1.867 148 H HN 0.167 nan 8.280 nan 0.000 0.547 149 P HA -0.073 nan 4.420 nan 0.000 0.223 149 P C 1.071 178.418 177.300 0.078 0.000 1.144 149 P CA 1.553 64.680 63.100 0.046 0.000 0.783 149 P CB 0.656 32.358 31.700 0.003 0.000 0.771 150 G N 1.067 109.931 108.800 0.105 0.000 2.645 150 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.239 150 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.239 150 G C 0.753 175.756 174.900 0.172 0.000 1.331 150 G CA 0.323 45.507 45.100 0.139 0.000 0.890 150 G HN 0.332 nan 8.290 nan 0.000 0.572 151 E N -0.203 120.098 120.200 0.169 0.000 2.164 151 E HA -0.296 4.053 4.350 -0.000 0.000 0.206 151 E C 2.467 179.238 176.600 0.285 0.000 1.032 151 E CA 1.955 58.475 56.400 0.200 0.000 0.832 151 E CB -0.148 29.631 29.700 0.132 0.000 0.742 151 E HN 0.530 nan 8.360 nan 0.000 0.460 152 R N -0.046 120.566 120.500 0.186 0.000 2.120 152 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 152 R C 1.124 177.456 176.300 0.052 0.000 1.123 152 R CA 0.773 56.961 56.100 0.147 0.000 0.975 152 R CB -0.388 29.963 30.300 0.084 0.000 0.866 152 R HN 0.383 nan 8.270 nan 0.000 0.446 153 G N 0.065 108.837 108.800 -0.047 0.000 2.782 153 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 153 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 153 G C -0.423 174.297 174.900 -0.299 0.000 1.372 153 G CA -0.494 44.341 45.100 -0.443 0.000 0.862 153 G HN 0.191 nan 8.290 nan 0.000 0.547 154 I N 0.830 121.186 120.570 -0.356 0.000 2.336 154 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 154 I C -0.428 175.568 176.117 -0.202 0.000 0.991 154 I CA -0.534 60.652 61.300 -0.189 0.000 1.227 154 I CB 1.708 39.627 38.000 -0.136 0.000 1.366 154 I HN 0.507 nan 8.210 nan 0.000 0.466 155 D N 6.715 127.040 120.400 -0.126 0.000 2.380 155 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 155 D C 0.651 176.804 176.300 -0.246 0.000 1.154 155 D CA -0.382 53.509 54.000 -0.183 0.000 0.859 155 D CB 1.340 42.108 40.800 -0.052 0.000 1.045 155 D HN 0.291 nan 8.370 nan 0.000 0.495 156 L N 3.100 124.109 121.223 -0.357 0.000 2.549 156 L HA -0.111 4.229 4.340 -0.000 0.000 0.230 156 L C 2.128 178.850 176.870 -0.247 0.000 1.162 156 L CA 1.158 55.832 54.840 -0.276 0.000 0.834 156 L CB -0.583 41.302 42.059 -0.291 0.000 0.947 156 L HN 0.462 nan 8.230 nan 0.000 0.452 157 S N -3.386 112.153 115.700 -0.270 0.000 2.540 157 S HA 0.149 4.619 4.470 -0.000 0.000 0.218 157 S C 0.922 175.449 174.600 -0.123 0.000 0.977 157 S CA -0.073 58.013 58.200 -0.189 0.000 0.918 157 S CB -0.251 62.832 63.200 -0.195 0.000 0.806 157 S HN 0.366 nan 8.310 nan 0.000 0.496 158 S N 1.465 117.098 115.700 -0.112 0.000 2.624 158 S HA 0.763 5.233 4.470 -0.000 0.000 0.263 158 S C 0.274 174.825 174.600 -0.082 0.000 1.287 158 S CA -0.354 57.803 58.200 -0.072 0.000 0.990 158 S CB 0.777 63.948 63.200 -0.047 0.000 0.950 158 S HN 0.680 nan 8.310 nan 0.000 0.561 159 A N 1.567 124.344 122.820 -0.073 0.000 2.302 159 A HA 0.500 4.820 4.320 -0.000 0.000 0.285 159 A C 0.379 177.883 177.584 -0.134 0.000 1.105 159 A CA -0.902 51.075 52.037 -0.101 0.000 0.816 159 A CB -0.221 18.728 19.000 -0.085 0.000 1.067 159 A HN 0.861 nan 8.150 nan 0.000 0.489 160 N N 1.291 119.857 118.700 -0.223 0.000 2.344 160 N HA 0.159 4.899 4.740 -0.000 0.000 0.236 160 N C -0.164 175.189 175.510 -0.262 0.000 1.279 160 N CA 0.625 53.454 53.050 -0.367 0.000 0.882 160 N CB 0.247 38.214 38.487 -0.867 0.000 1.110 160 N HN 0.742 nan 8.380 nan 0.000 0.436 161 E N -1.670 118.405 120.200 -0.208 0.000 2.356 161 E HA 0.314 4.664 4.350 -0.000 0.000 0.275 161 E C -1.098 175.409 176.600 -0.154 0.000 0.904 161 E CA -1.001 55.312 56.400 -0.146 0.000 0.757 161 E CB 1.013 30.660 29.700 -0.089 0.000 1.232 161 E HN 0.044 nan 8.360 nan 0.000 0.442 162 V N 2.316 122.182 119.914 -0.080 0.000 2.506 162 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 162 V C 1.438 177.402 176.094 -0.217 0.000 1.004 162 V CA 1.852 64.117 62.300 -0.060 0.000 1.150 162 V CB -0.357 31.474 31.823 0.014 0.000 0.911 162 V HN 1.117 nan 8.190 nan 0.000 0.476 163 G N 3.623 112.270 108.800 -0.254 0.000 2.254 163 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.225 163 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.225 163 G C 0.598 175.171 174.900 -0.545 0.000 1.003 163 G CA 0.031 44.986 45.100 -0.242 0.000 0.622 163 G HN 1.304 nan 8.290 nan 0.000 0.507 164 G N 0.913 109.106 108.800 -1.012 0.000 2.588 164 G HA2 0.622 4.582 3.960 -0.000 0.000 0.278 164 G HA3 0.622 4.582 3.960 -0.000 0.000 0.278 164 G C -1.973 172.782 174.900 -0.242 0.000 1.307 164 G CA -0.150 44.484 45.100 -0.775 0.000 1.016 164 G HN 0.421 nan 8.290 nan 0.000 0.503 165 P HA 0.317 nan 4.420 nan 0.000 0.283 165 P C -0.121 177.222 177.300 0.072 0.000 1.271 165 P CA -0.459 62.624 63.100 -0.029 0.000 0.841 165 P CB 1.994 33.673 31.700 -0.035 0.000 1.122 166 V N 1.887 121.838 119.914 0.062 0.000 3.051 166 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 166 V C 0.609 176.715 176.094 0.020 0.000 1.083 166 V CA 0.342 62.697 62.300 0.092 0.000 1.104 166 V CB 0.029 31.907 31.823 0.092 0.000 1.027 166 V HN 0.549 nan 8.190 nan 0.000 0.483 167 K N 3.000 123.395 120.400 -0.009 0.000 2.972 167 K HA 0.347 4.667 4.320 -0.000 0.000 0.209 167 K C -0.983 175.578 176.600 -0.066 0.000 1.128 167 K CA -0.384 55.874 56.287 -0.049 0.000 1.024 167 K CB 0.385 32.836 32.500 -0.082 0.000 0.754 167 K HN 0.605 nan 8.250 nan 0.000 0.454 168 D N 1.912 122.290 120.400 -0.037 0.000 2.352 168 D HA -0.004 4.636 4.640 -0.000 0.000 0.245 168 D C 1.558 177.795 176.300 -0.105 0.000 1.224 168 D CA -0.022 53.925 54.000 -0.089 0.000 0.879 168 D CB 1.570 42.317 40.800 -0.088 0.000 1.057 168 D HN -0.137 nan 8.370 nan 0.000 0.491 169 V N 3.158 122.994 119.914 -0.129 0.000 2.370 169 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 169 V C 2.452 178.478 176.094 -0.113 0.000 1.068 169 V CA 0.937 63.171 62.300 -0.110 0.000 1.061 169 V CB -0.408 31.339 31.823 -0.126 0.000 0.656 169 V HN 0.584 nan 8.190 nan 0.000 0.455 170 L N -0.596 120.490 121.223 -0.229 0.000 2.127 170 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 170 L C 1.735 178.477 176.870 -0.213 0.000 1.089 170 L CA 2.191 56.835 54.840 -0.327 0.000 0.757 170 L CB -0.612 41.072 42.059 -0.625 0.000 0.899 170 L HN 0.484 nan 8.230 nan 0.000 0.434 171 Y N -0.373 119.932 120.300 0.009 0.000 2.720 171 Y HA 0.177 4.727 4.550 -0.000 0.000 0.277 171 Y C 0.747 176.672 175.900 0.042 0.000 1.144 171 Y CA -0.828 57.285 58.100 0.023 0.000 1.221 171 Y CB 0.076 38.545 38.460 0.016 0.000 1.163 171 Y HN 0.232 nan 8.280 nan 0.000 0.537 172 N N 0.732 119.531 118.700 0.164 0.000 2.661 172 N HA -0.311 4.429 4.740 -0.000 0.000 0.249 172 N C 0.393 176.029 175.510 0.209 0.000 1.142 172 N CA 1.729 54.873 53.050 0.157 0.000 0.727 172 N CB -1.385 37.197 38.487 0.158 0.000 1.099 172 N HN 0.742 nan 8.380 nan 0.000 0.558 173 M N -3.134 116.550 119.600 0.140 0.000 2.856 173 M HA -0.329 4.151 4.480 -0.000 0.000 0.189 173 M C 0.414 176.744 176.300 0.049 0.000 0.612 173 M CA 1.999 57.341 55.300 0.069 0.000 0.673 173 M CB -2.175 30.422 32.600 -0.005 0.000 2.440 173 M HN 0.682 nan 8.290 nan 0.000 0.437 174 N N -1.871 116.897 118.700 0.113 0.000 2.110 174 N HA 0.425 5.165 4.740 -0.000 0.000 0.230 174 N C 0.795 176.342 175.510 0.062 0.000 1.353 174 N CA -0.102 52.994 53.050 0.078 0.000 0.807 174 N CB 1.343 39.908 38.487 0.129 0.000 1.244 174 N HN 0.408 nan 8.380 nan 0.000 0.504 175 G N 0.764 109.598 108.800 0.055 0.000 2.132 175 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.234 175 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.234 175 G C -0.012 174.876 174.900 -0.020 0.000 0.989 175 G CA 0.582 45.657 45.100 -0.042 0.000 0.676 175 G HN 0.738 nan 8.290 nan 0.000 0.522 176 T N -1.644 112.957 114.554 0.080 0.000 2.908 176 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 176 T C 0.164 174.965 174.700 0.167 0.000 1.034 176 T CA -1.006 61.152 62.100 0.097 0.000 1.010 176 T CB 2.474 71.414 68.868 0.120 0.000 1.068 176 T HN 0.456 nan 8.240 nan 0.000 0.481 177 L N 2.905 124.216 121.223 0.147 0.000 2.380 177 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 177 L C 1.716 178.658 176.870 0.119 0.000 1.138 177 L CA -0.791 54.153 54.840 0.173 0.000 0.832 177 L CB 0.852 42.990 42.059 0.132 0.000 1.124 177 L HN 0.685 nan 8.230 nan 0.000 0.454 178 L N 3.851 125.132 121.223 0.098 0.000 1.997 178 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 178 L C 2.175 179.073 176.870 0.047 0.000 1.074 178 L CA 2.491 57.365 54.840 0.057 0.000 0.763 178 L CB -0.964 41.108 42.059 0.023 0.000 0.890 178 L HN 0.792 nan 8.230 nan 0.000 0.434 179 G N -0.765 108.063 108.800 0.047 0.000 2.517 179 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.222 179 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.222 179 G C 1.274 176.185 174.900 0.019 0.000 1.109 179 G CA 1.056 46.179 45.100 0.039 0.000 0.746 179 G HN 0.563 nan 8.290 nan 0.000 0.576 180 N N -0.055 118.659 118.700 0.023 0.000 2.322 180 N HA 0.077 4.816 4.740 -0.000 0.000 0.194 180 N C 1.412 176.919 175.510 -0.006 0.000 1.126 180 N CA -0.147 52.901 53.050 -0.004 0.000 0.845 180 N CB 0.478 38.965 38.487 -0.000 0.000 0.976 180 N HN 0.127 nan 8.380 nan 0.000 0.475 181 L N 0.402 121.643 121.223 0.031 0.000 2.362 181 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 181 L C 1.581 178.463 176.870 0.020 0.000 1.134 181 L CA 0.788 55.705 54.840 0.128 0.000 0.807 181 L CB -0.385 41.705 42.059 0.052 0.000 0.927 181 L HN 0.054 nan 8.230 nan 0.000 0.447 182 L N -1.289 119.818 121.223 -0.194 0.000 2.362 182 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 182 L C 2.112 178.919 176.870 -0.106 0.000 1.134 182 L CA 0.915 55.482 54.840 -0.455 0.000 0.807 182 L CB -0.768 41.030 42.059 -0.436 0.000 0.927 182 L HN 0.215 nan 8.230 nan 0.000 0.447 183 I N -1.473 119.017 120.570 -0.134 0.000 2.916 183 I HA -0.109 4.061 4.170 -0.000 0.000 0.267 183 I C 0.708 176.709 176.117 -0.193 0.000 1.263 183 I CA 0.545 61.737 61.300 -0.180 0.000 1.471 183 I CB -0.303 37.506 38.000 -0.318 0.000 1.089 183 I HN -0.121 nan 8.210 nan 0.000 0.468 184 F N 2.773 122.744 119.950 0.036 0.000 2.377 184 F HA 0.418 4.945 4.527 -0.000 0.000 0.328 184 F C -1.728 174.080 175.800 0.012 0.000 1.094 184 F CA -2.506 55.509 58.000 0.025 0.000 1.093 184 F CB 0.135 39.127 39.000 -0.014 0.000 1.214 184 F HN -0.107 nan 8.300 nan 0.000 0.518 185 P HA -0.012 nan 4.420 nan 0.000 0.262 185 P C -1.051 176.243 177.300 -0.010 0.000 1.199 185 P CA 0.732 63.760 63.100 -0.122 0.000 0.763 185 P CB 0.175 31.681 31.700 -0.322 0.000 0.790 186 H N 1.877 120.868 119.070 -0.133 0.000 2.959 186 H HA 0.709 5.265 4.556 -0.000 0.000 0.296 186 H C -1.398 173.817 175.328 -0.188 0.000 1.421 186 H CA -1.016 54.926 56.048 -0.176 0.000 1.206 186 H CB 1.951 31.571 29.762 -0.237 0.000 1.891 186 H HN 0.425 nan 8.280 nan 0.000 0.573 187 Q N 0.166 119.853 119.800 -0.189 0.000 2.594 187 Q HA 0.433 4.773 4.340 -0.000 0.000 0.278 187 Q C -2.204 173.716 176.000 -0.133 0.000 0.961 187 Q CA -0.542 55.159 55.803 -0.170 0.000 0.844 187 Q CB 2.415 31.087 28.738 -0.111 0.000 1.475 187 Q HN 0.405 nan 8.270 nan 0.000 0.389 188 F N 1.834 121.835 119.950 0.086 0.000 2.470 188 F HA 0.603 5.130 4.527 -0.000 0.000 0.329 188 F C 0.005 175.831 175.800 0.042 0.000 1.072 188 F CA -0.684 57.361 58.000 0.075 0.000 0.989 188 F CB 1.492 40.544 39.000 0.088 0.000 1.193 188 F HN 0.398 nan 8.300 nan 0.000 0.481 189 I N 2.391 123.129 120.570 0.280 0.000 2.460 189 I HA 0.178 4.348 4.170 -0.000 0.000 0.277 189 I C -0.599 175.634 176.117 0.193 0.000 1.057 189 I CA -0.194 61.206 61.300 0.166 0.000 1.179 189 I CB 0.634 38.690 38.000 0.093 0.000 1.329 189 I HN 0.552 nan 8.210 nan 0.000 0.478 190 N N 6.263 125.057 118.700 0.157 0.000 2.500 190 N HA 0.259 4.999 4.740 -0.000 0.000 0.236 190 N C 1.277 176.851 175.510 0.108 0.000 1.022 190 N CA -0.434 52.686 53.050 0.117 0.000 0.935 190 N CB 0.891 39.408 38.487 0.050 0.000 1.147 190 N HN 0.595 nan 8.380 nan 0.000 0.512 191 L N 2.823 124.131 121.223 0.142 0.000 2.171 191 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 191 L C 2.341 179.248 176.870 0.062 0.000 1.084 191 L CA 1.590 56.495 54.840 0.108 0.000 0.771 191 L CB -0.440 41.692 42.059 0.121 0.000 0.890 191 L HN 0.651 nan 8.230 nan 0.000 0.437 192 R N -1.651 118.879 120.500 0.050 0.000 2.275 192 R HA 0.015 4.355 4.340 -0.000 0.000 0.199 192 R C 1.349 177.659 176.300 0.017 0.000 0.989 192 R CA 1.216 57.330 56.100 0.022 0.000 1.016 192 R CB -0.419 29.886 30.300 0.009 0.000 0.918 192 R HN 0.117 nan 8.270 nan 0.000 0.473 193 T N -1.237 113.335 114.554 0.031 0.000 3.125 193 T HA 0.226 4.576 4.350 -0.000 0.000 0.252 193 T C 0.296 175.019 174.700 0.037 0.000 0.981 193 T CA -0.208 61.910 62.100 0.030 0.000 1.069 193 T CB 0.106 68.995 68.868 0.035 0.000 1.091 193 T HN 0.086 nan 8.240 nan 0.000 0.460 194 N N 1.772 120.502 118.700 0.050 0.000 2.604 194 N HA 0.405 5.145 4.740 -0.000 0.000 0.297 194 N C 0.362 175.897 175.510 0.043 0.000 1.266 194 N CA -0.175 52.906 53.050 0.051 0.000 0.961 194 N CB 1.293 39.823 38.487 0.072 0.000 1.166 194 N HN 0.553 nan 8.380 nan 0.000 0.601 195 N N -2.881 115.836 118.700 0.027 0.000 1.837 195 N HA -0.072 4.668 4.740 -0.000 0.000 0.228 195 N C -1.233 174.253 175.510 -0.039 0.000 1.442 195 N CA -0.227 52.828 53.050 0.008 0.000 0.706 195 N CB 0.443 38.931 38.487 0.002 0.000 1.030 195 N HN 0.485 nan 8.380 nan 0.000 0.553 196 T N -1.309 113.219 114.554 -0.043 0.000 2.868 196 T HA 0.827 5.177 4.350 -0.000 0.000 0.306 196 T C -1.381 173.275 174.700 -0.074 0.000 1.224 196 T CA -0.538 61.480 62.100 -0.137 0.000 1.012 196 T CB 2.079 70.871 68.868 -0.127 0.000 1.221 196 T HN 0.336 nan 8.240 nan 0.000 0.499 197 A N 1.250 123.990 122.820 -0.134 0.000 2.393 197 A HA 0.843 5.163 4.320 -0.000 0.000 0.306 197 A C -0.373 177.209 177.584 -0.002 0.000 1.050 197 A CA -0.843 51.165 52.037 -0.049 0.000 0.724 197 A CB 1.732 20.695 19.000 -0.063 0.000 1.248 197 A HN 0.944 nan 8.150 nan 0.000 0.424 198 T N 2.211 116.792 114.554 0.046 0.000 2.881 198 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 198 T C -0.783 173.916 174.700 -0.002 0.000 1.000 198 T CA -0.080 62.071 62.100 0.086 0.000 0.978 198 T CB 0.781 69.727 68.868 0.130 0.000 0.997 198 T HN 0.481 nan 8.240 nan 0.000 0.443 199 I N 2.557 123.111 120.570 -0.026 0.000 2.512 199 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 199 I C -0.742 175.309 176.117 -0.110 0.000 1.069 199 I CA -1.125 60.125 61.300 -0.082 0.000 1.056 199 I CB 2.239 40.184 38.000 -0.091 0.000 1.229 199 I HN 0.284 nan 8.210 nan 0.000 0.429 200 V N 7.095 126.893 119.914 -0.194 0.000 2.364 200 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 200 V C 0.147 176.088 176.094 -0.256 0.000 1.036 200 V CA -0.297 61.814 62.300 -0.314 0.000 0.880 200 V CB 1.288 32.717 31.823 -0.657 0.000 0.991 200 V HN 0.440 nan 8.190 nan 0.000 0.460 201 I N 8.400 128.874 120.570 -0.161 0.000 2.339 201 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 201 I C -2.187 173.878 176.117 -0.086 0.000 0.994 201 I CA -1.849 59.410 61.300 -0.068 0.000 1.191 201 I CB 2.140 40.178 38.000 0.063 0.000 1.343 201 I HN 0.427 nan 8.210 nan 0.000 0.458 202 P HA 0.085 nan 4.420 nan 0.000 0.281 202 P C -1.113 176.200 177.300 0.021 0.000 1.264 202 P CA -0.555 62.518 63.100 -0.045 0.000 0.824 202 P CB 0.914 32.612 31.700 -0.003 0.000 1.092 203 Y N 1.708 121.956 120.300 -0.086 0.000 2.605 203 Y HA 0.202 4.752 4.550 -0.000 0.000 0.336 203 Y C 0.038 175.928 175.900 -0.016 0.000 1.111 203 Y CA 0.499 58.562 58.100 -0.062 0.000 1.422 203 Y CB -0.358 38.046 38.460 -0.092 0.000 1.193 203 Y HN 0.104 nan 8.280 nan 0.000 0.526 204 I N 7.740 128.041 120.570 -0.448 0.000 2.420 204 I HA 0.346 4.516 4.170 -0.000 0.000 0.282 204 I C -0.634 175.230 176.117 -0.422 0.000 1.019 204 I CA -0.403 60.724 61.300 -0.289 0.000 1.130 204 I CB 1.155 39.083 38.000 -0.120 0.000 1.262 204 I HN 0.719 nan 8.210 nan 0.000 0.454 205 N N 2.255 120.791 118.700 -0.272 0.000 3.127 205 N HA 0.127 4.867 4.740 -0.000 0.000 0.239 205 N C 0.242 175.767 175.510 0.025 0.000 1.407 205 N CA -0.334 52.634 53.050 -0.137 0.000 0.891 205 N CB 1.779 40.134 38.487 -0.219 0.000 1.447 205 N HN 0.451 nan 8.380 nan 0.000 0.507 206 S N -0.450 115.289 115.700 0.064 0.000 2.631 206 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 206 S C 0.371 175.027 174.600 0.094 0.000 0.958 206 S CA -0.047 58.193 58.200 0.067 0.000 0.920 206 S CB -0.749 62.482 63.200 0.052 0.000 0.776 206 S HN 0.419 nan 8.310 nan 0.000 0.517 207 V N -3.392 116.608 119.914 0.143 0.000 2.876 207 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 207 V C -2.399 173.813 176.094 0.197 0.000 1.085 207 V CA -2.342 60.045 62.300 0.146 0.000 0.945 207 V CB 1.294 33.203 31.823 0.144 0.000 1.017 207 V HN -0.143 nan 8.190 nan 0.000 0.428 208 P HA -0.005 nan 4.420 nan 0.000 0.215 208 P C 0.266 177.532 177.300 -0.055 0.000 1.157 208 P CA 1.487 64.616 63.100 0.047 0.000 0.874 208 P CB 0.293 32.002 31.700 0.014 0.000 0.790 209 I N -2.882 117.681 120.570 -0.011 0.000 2.994 209 I HA 0.426 4.596 4.170 -0.000 0.000 0.306 209 I C -1.534 174.633 176.117 0.082 0.000 1.195 209 I CA -0.924 60.330 61.300 -0.077 0.000 1.001 209 I CB 2.511 40.452 38.000 -0.098 0.000 1.244 209 I HN -0.261 nan 8.210 nan 0.000 0.437 210 D N 1.825 122.295 120.400 0.117 0.000 2.664 210 D HA 0.306 4.946 4.640 -0.000 0.000 0.292 210 D C -1.374 175.014 176.300 0.146 0.000 1.214 210 D CA -0.139 53.964 54.000 0.171 0.000 0.932 210 D CB 2.448 43.404 40.800 0.260 0.000 1.420 210 D HN 0.351 nan 8.370 nan 0.000 0.471 211 S N 0.293 116.091 115.700 0.164 0.000 2.528 211 S HA 0.218 4.688 4.470 -0.000 0.000 0.277 211 S C 1.176 175.865 174.600 0.148 0.000 1.297 211 S CA -0.190 58.098 58.200 0.147 0.000 1.052 211 S CB 0.219 63.510 63.200 0.152 0.000 0.917 211 S HN 0.394 nan 8.310 nan 0.000 0.492 212 M N 3.642 123.306 119.600 0.107 0.000 2.495 212 M HA 0.044 4.524 4.480 -0.000 0.000 0.237 212 M C 1.633 177.969 176.300 0.060 0.000 1.131 212 M CA 0.305 55.654 55.300 0.082 0.000 1.032 212 M CB -0.192 32.444 32.600 0.059 0.000 1.513 212 M HN 0.872 nan 8.290 nan 0.000 0.488 213 T N -1.691 112.919 114.554 0.094 0.000 3.046 213 T HA 0.037 4.387 4.350 -0.000 0.000 0.242 213 T C 1.736 176.644 174.700 0.347 0.000 1.018 213 T CA -0.009 62.193 62.100 0.171 0.000 1.131 213 T CB -0.215 68.745 68.868 0.153 0.000 0.904 213 T HN 0.478 nan 8.240 nan 0.000 0.459 214 R N 0.815 121.498 120.500 0.306 0.000 2.297 214 R HA 0.243 4.583 4.340 -0.000 0.000 0.197 214 R C 0.597 177.092 176.300 0.325 0.000 0.943 214 R CA 0.029 56.340 56.100 0.351 0.000 1.038 214 R CB -0.327 30.127 30.300 0.256 0.000 0.957 214 R HN 0.628 nan 8.270 nan 0.000 0.484 215 H N 0.218 119.380 119.070 0.153 0.000 2.934 215 H HA 0.332 4.888 4.556 -0.000 0.000 0.340 215 H C -1.436 173.920 175.328 0.047 0.000 1.008 215 H CA -0.857 55.242 56.048 0.086 0.000 1.317 215 H CB 1.451 31.264 29.762 0.085 0.000 1.670 215 H HN 0.151 nan 8.280 nan 0.000 0.516 216 N N 4.329 123.128 118.700 0.165 0.000 2.437 216 N HA 0.040 4.780 4.740 -0.000 0.000 0.259 216 N C 0.460 175.900 175.510 -0.116 0.000 0.983 216 N CA -0.699 52.325 53.050 -0.043 0.000 0.937 216 N CB 0.985 39.412 38.487 -0.101 0.000 1.122 216 N HN 0.614 nan 8.380 nan 0.000 0.499 217 N N 1.045 119.587 118.700 -0.263 0.000 2.166 217 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 217 N C 0.574 176.019 175.510 -0.109 0.000 1.019 217 N CA 1.115 53.995 53.050 -0.282 0.000 0.856 217 N CB 0.062 38.388 38.487 -0.267 0.000 0.993 217 N HN 0.396 nan 8.380 nan 0.000 0.426 218 V N -3.426 116.441 119.914 -0.078 0.000 3.242 218 V HA 0.680 4.800 4.120 -0.000 0.000 0.298 218 V C -1.014 175.044 176.094 -0.060 0.000 1.352 218 V CA -1.114 61.148 62.300 -0.064 0.000 1.052 218 V CB 1.983 33.763 31.823 -0.073 0.000 1.101 218 V HN 0.157 nan 8.190 nan 0.000 0.446 219 S N 2.307 117.980 115.700 -0.046 0.000 2.542 219 S HA 0.868 5.338 4.470 -0.000 0.000 0.293 219 S C -1.004 173.581 174.600 -0.026 0.000 1.089 219 S CA -0.719 57.486 58.200 0.008 0.000 0.961 219 S CB 1.773 65.055 63.200 0.136 0.000 1.062 219 S HN 1.753 nan 8.310 nan 0.000 0.483 220 L N 2.357 123.612 121.223 0.054 0.000 2.309 220 L HA 0.731 5.071 4.340 -0.000 0.000 0.282 220 L C -0.922 176.067 176.870 0.198 0.000 1.036 220 L CA -0.557 54.320 54.840 0.061 0.000 0.806 220 L CB 1.122 43.196 42.059 0.025 0.000 1.220 220 L HN 0.894 nan 8.230 nan 0.000 0.429 221 M N 5.040 124.709 119.600 0.115 0.000 2.395 221 M HA 0.523 5.003 4.480 -0.000 0.000 0.307 221 M C -1.387 175.014 176.300 0.168 0.000 1.091 221 M CA -0.800 54.596 55.300 0.159 0.000 0.919 221 M CB 2.349 34.968 32.600 0.031 0.000 1.662 221 M HN 0.304 nan 8.290 nan 0.000 0.440 222 V N 4.975 125.065 119.914 0.293 0.000 2.350 222 V HA 0.540 4.660 4.120 -0.000 0.000 0.285 222 V C -0.593 175.638 176.094 0.228 0.000 1.014 222 V CA -0.417 62.029 62.300 0.244 0.000 0.831 222 V CB 1.453 33.469 31.823 0.321 0.000 1.000 222 V HN 0.700 nan 8.190 nan 0.000 0.433 223 I N 6.878 127.492 120.570 0.073 0.000 2.447 223 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 223 I C -2.673 173.426 176.117 -0.031 0.000 1.023 223 I CA -2.139 59.157 61.300 -0.006 0.000 1.083 223 I CB 2.804 40.795 38.000 -0.014 0.000 1.245 223 I HN 0.383 nan 8.210 nan 0.000 0.434 224 P HA 0.192 nan 4.420 nan 0.000 0.276 224 P C 0.139 177.478 177.300 0.066 0.000 1.243 224 P CA -0.080 62.991 63.100 -0.048 0.000 0.768 224 P CB 1.028 32.715 31.700 -0.021 0.000 0.856 225 I N 2.209 122.855 120.570 0.127 0.000 2.962 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.246 225 I C 1.018 177.203 176.117 0.113 0.000 1.091 225 I CA 0.481 61.848 61.300 0.112 0.000 1.469 225 I CB -1.349 36.732 38.000 0.135 0.000 1.324 225 I HN 0.203 nan 8.210 nan 0.000 0.461 226 A N 4.730 127.629 122.820 0.132 0.000 2.302 226 A HA 0.441 4.761 4.320 -0.000 0.000 0.295 226 A C -2.154 175.570 177.584 0.232 0.000 1.235 226 A CA -1.215 50.897 52.037 0.125 0.000 0.876 226 A CB -0.688 18.362 19.000 0.084 0.000 1.133 226 A HN 0.101 nan 8.150 nan 0.000 0.533 227 P HA 0.021 nan 4.420 nan 0.000 0.270 227 P C -0.038 177.356 177.300 0.157 0.000 1.221 227 P CA -0.234 63.012 63.100 0.243 0.000 0.788 227 P CB 0.537 32.313 31.700 0.128 0.000 0.904 228 L N 1.573 122.800 121.223 0.007 0.000 2.461 228 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 228 L C -0.071 176.670 176.870 -0.216 0.000 1.197 228 L CA 1.206 55.788 54.840 -0.432 0.000 0.836 228 L CB -0.030 41.437 42.059 -0.986 0.000 1.105 228 L HN 0.382 nan 8.230 nan 0.000 0.477 229 T N 4.551 118.981 114.554 -0.207 0.000 3.143 229 T HA 0.524 4.874 4.350 -0.000 0.000 0.312 229 T C -0.972 173.601 174.700 -0.211 0.000 0.986 229 T CA -0.306 61.706 62.100 -0.146 0.000 1.024 229 T CB 1.123 69.941 68.868 -0.083 0.000 1.030 229 T HN 0.666 nan 8.240 nan 0.000 0.448 230 V N 2.391 122.153 119.914 -0.254 0.000 2.769 230 V HA 0.886 5.006 4.120 -0.000 0.000 0.312 230 V C -2.356 173.529 176.094 -0.349 0.000 1.058 230 V CA -2.557 59.462 62.300 -0.468 0.000 0.952 230 V CB 1.149 32.774 31.823 -0.330 0.000 1.019 230 V HN 0.616 nan 8.190 nan 0.000 0.445 231 P HA 0.120 nan 4.420 nan 0.000 0.270 231 P C 0.112 177.311 177.300 -0.168 0.000 1.223 231 P CA 0.057 63.025 63.100 -0.220 0.000 0.785 231 P CB 0.175 31.735 31.700 -0.233 0.000 0.923 232 T N 1.420 115.903 114.554 -0.119 0.000 2.765 232 T HA 0.205 4.555 4.350 -0.000 0.000 0.275 232 T C 1.369 176.013 174.700 -0.093 0.000 1.007 232 T CA 1.868 63.913 62.100 -0.092 0.000 1.175 232 T CB -0.953 67.873 68.868 -0.071 0.000 0.993 232 T HN 0.852 nan 8.240 nan 0.000 0.510 233 G N 2.139 110.894 108.800 -0.075 0.000 2.160 233 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.251 233 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.251 233 G C 0.166 175.028 174.900 -0.063 0.000 1.008 233 G CA 0.011 45.074 45.100 -0.062 0.000 0.724 233 G HN 1.158 nan 8.290 nan 0.000 0.514 234 A N -0.574 122.200 122.820 -0.077 0.000 2.281 234 A HA 0.859 5.179 4.320 -0.000 0.000 0.329 234 A C 0.719 178.280 177.584 -0.038 0.000 1.122 234 A CA 0.443 52.444 52.037 -0.060 0.000 0.850 234 A CB 0.676 19.625 19.000 -0.085 0.000 1.207 234 A HN 0.838 nan 8.150 nan 0.000 0.495 235 T N 3.300 117.850 114.554 -0.007 0.000 2.831 235 T HA 0.259 4.609 4.350 -0.000 0.000 0.291 235 T C -1.946 172.752 174.700 -0.003 0.000 0.981 235 T CA 0.037 62.139 62.100 0.002 0.000 1.174 235 T CB 0.128 69.007 68.868 0.020 0.000 0.929 235 T HN 0.489 nan 8.240 nan 0.000 0.532 236 P HA 0.142 nan 4.420 nan 0.000 0.237 236 P C -0.604 176.681 177.300 -0.025 0.000 1.723 236 P CA -0.236 62.843 63.100 -0.035 0.000 0.882 236 P CB -0.391 31.290 31.700 -0.032 0.000 1.810 237 S N -0.053 115.644 115.700 -0.006 0.000 2.552 237 S HA 0.663 5.133 4.470 -0.000 0.000 0.272 237 S C -1.594 173.023 174.600 0.027 0.000 1.150 237 S CA -0.793 57.416 58.200 0.015 0.000 0.849 237 S CB 1.411 64.649 63.200 0.063 0.000 1.113 237 S HN -0.034 nan 8.310 nan 0.000 0.458 238 L N 2.009 123.268 121.223 0.061 0.000 2.422 238 L HA 0.798 5.138 4.340 -0.000 0.000 0.264 238 L C -2.547 174.421 176.870 0.163 0.000 0.984 238 L CA -1.653 53.237 54.840 0.082 0.000 0.819 238 L CB 2.467 44.559 42.059 0.054 0.000 1.330 238 L HN 0.645 nan 8.230 nan 0.000 0.410 239 P HA 0.447 nan 4.420 nan 0.000 0.284 239 P C -1.075 176.249 177.300 0.039 0.000 1.258 239 P CA -0.366 62.771 63.100 0.062 0.000 0.824 239 P CB 1.696 33.408 31.700 0.021 0.000 1.038 240 I N 1.323 121.860 120.570 -0.054 0.000 2.466 240 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 240 I C 0.032 176.039 176.117 -0.183 0.000 1.026 240 I CA -0.294 60.923 61.300 -0.138 0.000 1.078 240 I CB 2.194 40.017 38.000 -0.296 0.000 1.249 240 I HN 0.180 nan 8.210 nan 0.000 0.429 241 T N 5.295 119.741 114.554 -0.180 0.000 2.856 241 T HA 0.550 4.900 4.350 -0.000 0.000 0.283 241 T C -0.518 174.017 174.700 -0.275 0.000 1.008 241 T CA -0.524 61.460 62.100 -0.194 0.000 0.997 241 T CB 2.328 71.113 68.868 -0.139 0.000 0.992 241 T HN 0.156 nan 8.240 nan 0.000 0.454 242 V N 3.173 122.889 119.914 -0.329 0.000 2.407 242 V HA 0.490 4.609 4.120 -0.000 0.000 0.291 242 V C -0.112 175.808 176.094 -0.289 0.000 1.018 242 V CA -0.630 61.414 62.300 -0.427 0.000 0.842 242 V CB 1.786 33.115 31.823 -0.822 0.000 0.996 242 V HN 1.007 nan 8.190 nan 0.000 0.426 243 T N 6.764 121.204 114.554 -0.191 0.000 2.792 243 T HA 0.712 5.062 4.350 -0.000 0.000 0.280 243 T C -0.389 174.340 174.700 0.049 0.000 0.990 243 T CA -0.173 61.889 62.100 -0.064 0.000 0.960 243 T CB 1.018 69.823 68.868 -0.105 0.000 0.939 243 T HN 0.380 nan 8.240 nan 0.000 0.439 244 I N 2.112 122.759 120.570 0.127 0.000 2.608 244 I HA 0.749 4.919 4.170 -0.000 0.000 0.295 244 I C -0.377 175.869 176.117 0.214 0.000 1.049 244 I CA -1.237 60.151 61.300 0.146 0.000 1.063 244 I CB 2.038 40.008 38.000 -0.050 0.000 1.248 244 I HN 0.668 nan 8.210 nan 0.000 0.424 245 A N 6.752 129.614 122.820 0.070 0.000 2.353 245 A HA 0.816 5.136 4.320 -0.000 0.000 0.299 245 A C -2.858 174.634 177.584 -0.154 0.000 1.089 245 A CA -1.592 50.304 52.037 -0.235 0.000 0.736 245 A CB 1.245 19.619 19.000 -1.044 0.000 1.195 245 A HN 0.312 nan 8.150 nan 0.000 0.447 246 P HA 0.547 nan 4.420 nan 0.000 0.274 246 P C -0.515 176.629 177.300 -0.260 0.000 1.237 246 P CA -0.154 62.797 63.100 -0.248 0.000 0.793 246 P CB 0.746 32.253 31.700 -0.322 0.000 0.977 247 M N -0.883 118.522 119.600 -0.325 0.000 2.413 247 M HA 0.446 4.926 4.480 -0.000 0.000 0.287 247 M C -1.041 175.055 176.300 -0.339 0.000 1.186 247 M CA -0.777 54.363 55.300 -0.268 0.000 0.927 247 M CB 1.453 33.908 32.600 -0.241 0.000 1.715 247 M HN 0.295 nan 8.290 nan 0.000 0.478 248 C N 0.792 119.868 119.300 -0.373 0.000 4.300 248 C HA -0.113 4.347 4.460 -0.000 0.000 0.304 248 C C 0.592 175.283 174.990 -0.499 0.000 1.367 248 C CA 0.984 59.531 59.018 -0.786 0.000 2.032 248 C CB -3.082 24.130 27.740 -0.879 0.000 1.285 248 C HN 0.982 nan 8.230 nan 0.000 0.737 249 T N 1.115 115.533 114.554 -0.226 0.000 2.869 249 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 249 T C -0.085 174.453 174.700 -0.270 0.000 0.987 249 T CA 0.137 62.083 62.100 -0.257 0.000 1.109 249 T CB 1.764 70.568 68.868 -0.107 0.000 0.932 249 T HN 0.583 nan 8.240 nan 0.000 0.518 250 E N 1.344 121.218 120.200 -0.544 0.000 2.275 250 E HA 0.508 4.858 4.350 -0.000 0.000 0.270 250 E C -1.524 174.610 176.600 -0.776 0.000 0.882 250 E CA -0.605 55.529 56.400 -0.443 0.000 0.758 250 E CB 1.177 30.765 29.700 -0.187 0.000 1.195 250 E HN 0.410 nan 8.360 nan 0.000 0.419 251 F N 1.139 120.946 119.950 -0.239 0.000 2.546 251 F HA 0.603 5.130 4.527 -0.000 0.000 0.320 251 F C 0.217 175.810 175.800 -0.345 0.000 1.076 251 F CA -0.632 57.102 58.000 -0.444 0.000 0.928 251 F CB 2.351 40.764 39.000 -0.977 0.000 1.189 251 F HN 0.213 nan 8.300 nan 0.000 0.465 252 S N 0.494 116.209 115.700 0.025 0.000 2.541 252 S HA 0.617 5.087 4.470 -0.000 0.000 0.271 252 S C -0.411 174.352 174.600 0.272 0.000 1.133 252 S CA -0.073 58.211 58.200 0.139 0.000 0.876 252 S CB 1.513 64.745 63.200 0.053 0.000 1.105 252 S HN 1.586 nan 8.310 nan 0.000 0.470 253 G N 3.315 112.259 108.800 0.239 0.000 2.473 253 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.289 253 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.289 253 G C -0.276 174.722 174.900 0.164 0.000 1.084 253 G CA 0.205 45.407 45.100 0.171 0.000 1.215 253 G HN 0.997 nan 8.290 nan 0.000 0.527 254 I N 1.149 121.776 120.570 0.096 0.000 2.638 254 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 254 I C 0.767 176.840 176.117 -0.074 0.000 1.088 254 I CA -0.571 60.617 61.300 -0.187 0.000 1.397 254 I CB 0.550 38.378 38.000 -0.287 0.000 1.414 254 I HN 0.809 nan 8.210 nan 0.000 0.566 255 R N 3.043 123.514 120.500 -0.048 0.000 3.304 255 R HA 0.193 4.533 4.340 -0.000 0.000 0.262 255 R C 0.367 176.748 176.300 0.135 0.000 0.972 255 R CA 0.066 56.185 56.100 0.033 0.000 0.829 255 R CB 0.075 30.392 30.300 0.028 0.000 1.583 255 R HN 0.518 nan 8.270 nan 0.000 0.422 256 S N 0.401 116.154 115.700 0.089 0.000 2.414 256 S HA -0.261 4.209 4.470 -0.000 0.000 0.241 256 S C 0.296 174.903 174.600 0.012 0.000 1.079 256 S CA 2.320 60.567 58.200 0.079 0.000 1.087 256 S CB -0.599 62.612 63.200 0.018 0.000 0.927 256 S HN 0.615 nan 8.310 nan 0.000 0.456 257 K N 0.649 120.992 120.400 -0.095 0.000 2.763 257 K HA -0.110 4.210 4.320 -0.000 0.000 1.016 257 K C -1.029 175.451 176.600 -0.200 0.000 1.211 257 K CA 0.268 56.323 56.287 -0.387 0.000 1.047 257 K CB -1.244 30.693 32.500 -0.939 0.000 3.363 257 K HN 0.207 nan 8.250 nan 0.000 0.119 258 S N 4.583 120.247 115.700 -0.060 0.000 2.563 258 S HA 0.207 4.677 4.470 -0.000 0.000 0.284 258 S C 0.628 175.172 174.600 -0.093 0.000 1.331 258 S CA -0.056 58.150 58.200 0.010 0.000 1.047 258 S CB 0.340 63.655 63.200 0.191 0.000 0.859 258 S HN 0.397 nan 8.310 nan 0.000 0.514 259 I N 2.919 123.429 120.570 -0.099 0.000 2.411 259 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 259 I C -0.147 175.886 176.117 -0.141 0.000 1.012 259 I CA -0.745 60.461 61.300 -0.157 0.000 1.119 259 I CB 1.252 39.169 38.000 -0.137 0.000 1.261 259 I HN 0.411 nan 8.210 nan 0.000 0.448 260 V N 4.141 123.960 119.914 -0.158 0.000 2.850 260 V HA 0.625 4.745 4.120 -0.000 0.000 0.315 260 V C -2.429 173.509 176.094 -0.260 0.000 1.064 260 V CA -2.594 59.583 62.300 -0.205 0.000 0.979 260 V CB 0.758 32.545 31.823 -0.060 0.000 1.039 260 V HN 0.489 nan 8.190 nan 0.000 0.452 261 P HA 0.023 nan 4.420 nan 0.000 0.255 261 P C 0.093 177.294 177.300 -0.166 0.000 1.161 261 P CA 1.109 64.013 63.100 -0.328 0.000 0.768 261 P CB -0.070 31.322 31.700 -0.512 0.000 0.746 262 Q N 0.000 119.725 119.800 -0.125 0.000 2.315 262 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 262 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 262 Q CB 0.000 28.692 28.738 -0.076 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481