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 3isr_1_D DATA FIRST_RESID -6 DATA SEQUENCE LYFQSNAXKF KIHSDITYQV XSPTTFIFNV HALRTESQHI LDESLIVTPP DATA SEQUENCE IEIEEFSYNS GTSRFVRLKA TENTTFSXSY TATVDTQYKV IDQRQELETV DATA SEQUENCE PVVDLDGDII PFLFPSRYCQ SDKLQKLAYK EFGKIENVYS KVLAITDWIY DATA SEQUENCE NNVEYISGST NSQTSAFDTI TERAGVCRDF AHLGIALCRA LSIPARYFTG DATA SEQUENCE YAFKLNPPDF HACFEAYIGG NWIIFDATRL VPLNGLVKIA TGRDAADAAV DATA SEQUENCE ASIFGNASST NXHVECASLD TDFTPFWYDK NSLKGLSFQ 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.785 176.870 -0.141 0.000 1.165 -6 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 -6 L CB 0.000 42.090 42.059 0.053 0.000 0.961 -5 Y N 1.403 121.705 120.300 0.004 0.000 2.304 -5 Y HA 0.742 5.292 4.550 -0.000 0.000 0.328 -5 Y C -0.129 175.809 175.900 0.062 0.000 1.123 -5 Y CA 0.238 58.301 58.100 -0.061 0.000 1.218 -5 Y CB 1.200 39.637 38.460 -0.039 0.000 1.207 -5 Y HN 0.589 nan 8.280 nan 0.000 0.495 -4 F N -1.013 119.011 119.950 0.123 0.000 2.654 -4 F HA 0.774 5.301 4.527 -0.000 0.000 0.308 -4 F C -0.874 174.943 175.800 0.029 0.000 1.108 -4 F CA -1.254 56.776 58.000 0.050 0.000 0.957 -4 F CB 0.760 39.761 39.000 0.001 0.000 1.309 -4 F HN 0.376 nan 8.300 nan 0.000 0.446 -3 Q N 0.897 120.842 119.800 0.241 0.000 2.235 -3 Q HA 0.807 5.147 4.340 -0.000 0.000 0.256 -3 Q C -1.173 174.906 176.000 0.131 0.000 0.951 -3 Q CA -0.842 55.034 55.803 0.121 0.000 0.890 -3 Q CB 1.800 30.572 28.738 0.058 0.000 1.279 -3 Q HN 0.832 nan 8.270 nan 0.000 0.444 -2 S N 1.976 117.700 115.700 0.040 0.000 2.482 -2 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 -2 S C -0.850 173.614 174.600 -0.228 0.000 1.091 -2 S CA -0.782 57.380 58.200 -0.064 0.000 1.057 -2 S CB 0.860 64.084 63.200 0.040 0.000 1.031 -2 S HN 0.732 nan 8.310 nan 0.000 0.485 -1 N N 0.845 119.251 118.700 -0.490 0.000 2.260 -1 N HA 0.625 5.365 4.740 -0.000 0.000 0.293 -1 N C -0.798 174.472 175.510 -0.400 0.000 1.058 -1 N CA -0.474 52.253 53.050 -0.539 0.000 0.824 -1 N CB 2.300 40.253 38.487 -0.889 0.000 1.551 -1 N HN 0.643 nan 8.380 nan 0.000 0.475 3 F N 1.483 121.373 119.950 -0.100 0.000 2.613 3 F HA 0.510 5.037 4.527 0.000 0.000 0.314 3 F C -0.376 175.335 175.800 -0.149 0.000 1.075 3 F CA -0.782 57.123 58.000 -0.157 0.000 0.945 3 F CB 2.111 41.025 39.000 -0.142 0.000 1.310 3 F HN 0.254 nan 8.300 nan 0.000 0.467 4 K N 3.060 123.493 120.400 0.055 0.000 2.292 4 K HA 0.810 5.130 4.320 -0.000 0.000 0.257 4 K C -1.424 175.136 176.600 -0.066 0.000 0.940 4 K CA -0.491 55.774 56.287 -0.036 0.000 0.811 4 K CB 1.347 33.809 32.500 -0.063 0.000 1.120 4 K HN 0.640 nan 8.250 nan 0.000 0.428 5 I N -0.099 120.364 120.570 -0.178 0.000 2.730 5 I HA 0.590 4.760 4.170 -0.000 0.000 0.298 5 I C -1.219 174.750 176.117 -0.247 0.000 1.089 5 I CA -0.779 60.324 61.300 -0.329 0.000 1.041 5 I CB 2.169 39.688 38.000 -0.801 0.000 1.235 5 I HN 0.661 nan 8.210 nan 0.000 0.423 6 H N 3.132 122.067 119.070 -0.226 0.000 3.046 6 H HA 0.619 5.175 4.556 0.000 0.000 0.363 6 H C -2.030 173.379 175.328 0.135 0.000 1.203 6 H CA -0.393 55.609 56.048 -0.076 0.000 1.169 6 H CB 2.399 32.112 29.762 -0.082 0.000 1.851 6 H HN 0.935 nan 8.280 nan 0.000 0.546 7 S N 2.840 118.170 115.700 -0.617 0.000 2.540 7 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 7 S C -1.484 172.782 174.600 -0.556 0.000 1.123 7 S CA -0.964 56.975 58.200 -0.435 0.000 0.907 7 S CB 2.389 65.634 63.200 0.075 0.000 1.081 7 S HN 0.697 nan 8.310 nan 0.000 0.476 8 D N 0.369 120.596 120.400 -0.287 0.000 2.819 8 D HA 0.744 5.384 4.640 -0.000 0.000 0.232 8 D C -0.826 175.429 176.300 -0.076 0.000 1.160 8 D CA -0.743 53.180 54.000 -0.128 0.000 0.858 8 D CB 1.158 41.934 40.800 -0.042 0.000 1.610 8 D HN 0.617 nan 8.370 nan 0.000 0.481 9 I N 0.393 120.883 120.570 -0.134 0.000 2.730 9 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 9 I C -0.712 175.189 176.117 -0.361 0.000 1.089 9 I CA -0.823 60.341 61.300 -0.227 0.000 1.041 9 I CB 2.674 40.547 38.000 -0.211 0.000 1.235 9 I HN 0.364 nan 8.210 nan 0.000 0.423 10 T N 3.537 117.809 114.554 -0.471 0.000 2.824 10 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 10 T C -1.264 173.036 174.700 -0.666 0.000 0.993 10 T CA -0.521 61.293 62.100 -0.477 0.000 0.967 10 T CB 0.913 69.634 68.868 -0.245 0.000 0.960 10 T HN 0.212 nan 8.240 nan 0.000 0.441 11 Y N 0.879 120.912 120.300 -0.445 0.000 2.409 11 Y HA 0.571 5.121 4.550 -0.000 0.000 0.343 11 Y C 0.542 176.406 175.900 -0.061 0.000 0.973 11 Y CA -0.998 56.967 58.100 -0.224 0.000 1.064 11 Y CB 1.379 39.693 38.460 -0.244 0.000 1.207 11 Y HN 0.684 nan 8.280 nan 0.000 0.452 12 Q N 2.184 122.111 119.800 0.211 0.000 2.274 12 Q HA 0.722 5.062 4.340 -0.000 0.000 0.256 12 Q C -0.873 175.300 176.000 0.288 0.000 0.927 12 Q CA -0.614 55.312 55.803 0.205 0.000 0.939 12 Q CB 1.086 29.904 28.738 0.133 0.000 1.201 12 Q HN 0.625 nan 8.270 nan 0.000 0.426 16 P HA 0.255 nan 4.420 nan 0.000 0.258 16 P C -0.620 176.687 177.300 0.011 0.000 1.187 16 P CA 0.544 63.663 63.100 0.032 0.000 0.767 16 P CB -0.235 31.474 31.700 0.016 0.000 0.770 17 T N 2.662 117.228 114.554 0.019 0.000 2.881 17 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 17 T C -0.216 174.434 174.700 -0.082 0.000 1.000 17 T CA -0.349 61.700 62.100 -0.085 0.000 0.978 17 T CB 1.269 70.034 68.868 -0.171 0.000 0.997 17 T HN 0.109 nan 8.240 nan 0.000 0.443 18 T N 3.328 117.800 114.554 -0.136 0.000 2.795 18 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 18 T C -0.771 173.816 174.700 -0.188 0.000 0.980 18 T CA -0.341 61.729 62.100 -0.051 0.000 1.012 18 T CB 0.232 69.078 68.868 -0.037 0.000 0.936 18 T HN 0.344 nan 8.240 nan 0.000 0.457 19 F N 2.264 122.157 119.950 -0.094 0.000 2.480 19 F HA 0.630 5.157 4.527 0.000 0.000 0.329 19 F C 0.170 175.792 175.800 -0.296 0.000 1.091 19 F CA -1.130 56.668 58.000 -0.336 0.000 0.972 19 F CB 1.347 39.932 39.000 -0.691 0.000 1.150 19 F HN 0.298 nan 8.300 nan 0.000 0.467 20 I N 3.656 124.149 120.570 -0.128 0.000 2.410 20 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 20 I C -1.101 174.967 176.117 -0.082 0.000 1.009 20 I CA -0.461 60.844 61.300 0.009 0.000 1.111 20 I CB 1.100 39.187 38.000 0.144 0.000 1.262 20 I HN 0.356 nan 8.210 nan 0.000 0.443 21 F N 3.845 123.966 119.950 0.286 0.000 2.470 21 F HA 0.435 4.962 4.527 -0.000 0.000 0.329 21 F C 0.480 176.386 175.800 0.177 0.000 1.072 21 F CA -0.869 57.260 58.000 0.215 0.000 0.989 21 F CB 1.198 40.308 39.000 0.185 0.000 1.193 21 F HN 0.354 nan 8.300 nan 0.000 0.481 22 N N 0.821 119.669 118.700 0.247 0.000 2.762 22 N HA 0.352 5.092 4.740 -0.000 0.000 0.252 22 N C -0.270 175.100 175.510 -0.232 0.000 1.269 22 N CA -0.241 52.778 53.050 -0.052 0.000 0.799 22 N CB 0.836 39.242 38.487 -0.135 0.000 1.173 22 N HN 0.404 nan 8.380 nan 0.000 0.516 23 V N -1.241 118.557 119.914 -0.193 0.000 3.562 23 V HA 0.460 4.580 4.120 -0.000 0.000 0.270 23 V C 0.422 176.278 176.094 -0.397 0.000 1.418 23 V CA 0.192 62.324 62.300 -0.280 0.000 1.033 23 V CB -0.886 30.831 31.823 -0.176 0.000 0.820 23 V HN 0.315 nan 8.190 nan 0.000 0.441 24 H N 2.109 120.860 119.070 -0.532 0.000 2.732 24 H HA 0.686 5.242 4.556 -0.000 0.000 0.351 24 H C 0.849 176.040 175.328 -0.229 0.000 1.090 24 H CA 0.878 56.540 56.048 -0.644 0.000 1.431 24 H CB 1.054 30.569 29.762 -0.412 0.000 1.447 24 H HN 0.619 nan 8.280 nan 0.000 0.582 25 A N 3.062 125.941 122.820 0.099 0.000 2.445 25 A HA 0.236 4.556 4.320 -0.000 0.000 0.242 25 A C -0.216 177.379 177.584 0.019 0.000 1.075 25 A CA -0.445 51.657 52.037 0.107 0.000 0.777 25 A CB 0.073 19.157 19.000 0.139 0.000 1.013 25 A HN 0.560 nan 8.150 nan 0.000 0.493 26 L N 1.778 122.961 121.223 -0.066 0.000 2.395 26 L HA 0.353 4.693 4.340 -0.000 0.000 0.269 26 L C 0.568 177.402 176.870 -0.059 0.000 1.133 26 L CA 0.307 55.086 54.840 -0.101 0.000 0.812 26 L CB 0.676 42.636 42.059 -0.164 0.000 1.125 26 L HN 0.712 nan 8.230 nan 0.000 0.452 27 R N 2.803 123.277 120.500 -0.044 0.000 2.229 27 R HA 0.505 4.845 4.340 -0.000 0.000 0.328 27 R C -0.369 175.915 176.300 -0.027 0.000 1.009 27 R CA -0.254 55.837 56.100 -0.015 0.000 0.864 27 R CB 0.930 31.244 30.300 0.024 0.000 1.085 27 R HN 0.843 nan 8.270 nan 0.000 0.453 28 T N -2.002 112.522 114.554 -0.051 0.000 2.742 28 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 28 T C 1.224 175.905 174.700 -0.032 0.000 1.025 28 T CA -0.225 61.855 62.100 -0.032 0.000 1.020 28 T CB 1.255 70.100 68.868 -0.037 0.000 1.317 28 T HN 0.444 nan 8.240 nan 0.000 0.538 29 E N 0.108 120.318 120.200 0.016 0.000 2.265 29 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 29 E C 1.978 178.577 176.600 -0.002 0.000 0.996 29 E CA 1.796 58.234 56.400 0.062 0.000 0.832 29 E CB -0.869 28.879 29.700 0.080 0.000 0.756 29 E HN 0.871 nan 8.360 nan 0.000 0.491 30 S N -1.918 113.725 115.700 -0.095 0.000 2.540 30 S HA 0.223 4.693 4.470 -0.000 0.000 0.222 30 S C 0.765 175.188 174.600 -0.296 0.000 1.008 30 S CA 0.181 58.313 58.200 -0.113 0.000 0.939 30 S CB 0.306 63.532 63.200 0.044 0.000 0.865 30 S HN 0.449 nan 8.310 nan 0.000 0.499 31 Q N 1.332 120.871 119.800 -0.435 0.000 2.309 31 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 31 Q C -1.671 174.074 176.000 -0.425 0.000 1.023 31 Q CA -0.620 54.979 55.803 -0.340 0.000 0.758 31 Q CB 0.827 29.478 28.738 -0.144 0.000 1.247 31 Q HN 0.448 nan 8.270 nan 0.000 0.455 32 H N 4.698 123.797 119.070 0.049 0.000 2.489 32 H HA 0.382 4.938 4.556 0.000 0.000 0.343 32 H C -0.419 174.931 175.328 0.037 0.000 1.086 32 H CA -0.654 55.417 56.048 0.038 0.000 1.198 32 H CB 1.286 31.068 29.762 0.033 0.000 1.490 32 H HN 0.635 nan 8.280 nan 0.000 0.504 33 I N 4.550 125.209 120.570 0.149 0.000 2.301 33 I HA -0.021 4.149 4.170 -0.000 0.000 0.292 33 I C 1.474 177.640 176.117 0.081 0.000 1.046 33 I CA -0.132 61.228 61.300 0.100 0.000 1.282 33 I CB 0.898 38.961 38.000 0.104 0.000 1.409 33 I HN 0.449 nan 8.210 nan 0.000 0.484 34 L N 5.068 126.325 121.223 0.056 0.000 2.072 34 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 34 L C 0.027 176.906 176.870 0.014 0.000 1.079 34 L CA 1.036 55.893 54.840 0.029 0.000 0.752 34 L CB -0.490 41.577 42.059 0.013 0.000 0.906 34 L HN 0.742 nan 8.230 nan 0.000 0.436 35 D N -1.815 118.586 120.400 0.002 0.000 2.648 35 D HA 0.442 5.082 4.640 -0.000 0.000 0.244 35 D C -1.131 175.147 176.300 -0.037 0.000 1.244 35 D CA -0.874 53.121 54.000 -0.008 0.000 0.772 35 D CB 1.194 41.979 40.800 -0.024 0.000 1.379 35 D HN 0.218 nan 8.370 nan 0.000 0.428 36 E N -0.770 119.416 120.200 -0.024 0.000 2.392 36 E HA 0.693 5.043 4.350 -0.000 0.000 0.279 36 E C -1.540 175.040 176.600 -0.033 0.000 0.964 36 E CA -1.308 55.041 56.400 -0.084 0.000 0.777 36 E CB 1.438 31.178 29.700 0.066 0.000 1.249 36 E HN 0.718 nan 8.360 nan 0.000 0.449 37 S N 1.716 117.353 115.700 -0.106 0.000 2.614 37 S HA 0.576 5.046 4.470 -0.000 0.000 0.288 37 S C -1.328 173.309 174.600 0.062 0.000 1.137 37 S CA -0.749 57.452 58.200 0.001 0.000 0.992 37 S CB 1.052 64.239 63.200 -0.023 0.000 1.026 37 S HN 0.375 nan 8.310 nan 0.000 0.486 38 L N 3.725 125.048 121.223 0.165 0.000 2.287 38 L HA 0.809 5.149 4.340 -0.000 0.000 0.287 38 L C -1.414 175.529 176.870 0.122 0.000 1.022 38 L CA -0.551 54.398 54.840 0.183 0.000 0.814 38 L CB 1.019 43.226 42.059 0.247 0.000 1.217 38 L HN 0.649 nan 8.230 nan 0.000 0.420 39 I N 5.260 125.888 120.570 0.097 0.000 2.447 39 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 39 I C -0.763 175.406 176.117 0.087 0.000 1.023 39 I CA -0.461 60.888 61.300 0.080 0.000 1.083 39 I CB 2.115 40.151 38.000 0.059 0.000 1.245 39 I HN 0.289 nan 8.210 nan 0.000 0.434 40 V N 6.915 126.886 119.914 0.095 0.000 2.350 40 V HA 0.630 4.750 4.120 -0.000 0.000 0.276 40 V C -0.284 175.877 176.094 0.112 0.000 1.028 40 V CA 0.051 62.427 62.300 0.127 0.000 0.860 40 V CB 1.336 33.231 31.823 0.121 0.000 0.990 40 V HN 0.834 nan 8.190 nan 0.000 0.453 41 T N 7.353 121.981 114.554 0.123 0.000 2.770 41 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 41 T C -2.756 172.027 174.700 0.138 0.000 0.988 41 T CA -1.755 60.405 62.100 0.100 0.000 0.957 41 T CB 1.378 70.283 68.868 0.063 0.000 0.930 41 T HN 0.633 nan 8.240 nan 0.000 0.443 42 P HA 0.270 nan 4.420 nan 0.000 0.275 42 P C -2.668 174.674 177.300 0.070 0.000 1.228 42 P CA -1.881 61.270 63.100 0.084 0.000 0.786 42 P CB -0.265 31.480 31.700 0.076 0.000 0.927 43 P HA 0.147 nan 4.420 nan 0.000 0.261 43 P C -0.278 177.030 177.300 0.014 0.000 1.203 43 P CA 0.746 63.868 63.100 0.037 0.000 0.767 43 P CB 0.208 31.929 31.700 0.035 0.000 0.785 44 I N 1.349 121.913 120.570 -0.010 0.000 2.648 44 I HA 0.284 4.454 4.170 -0.000 0.000 0.304 44 I C 0.955 177.065 176.117 -0.011 0.000 1.009 44 I CA -1.201 60.074 61.300 -0.042 0.000 1.114 44 I CB 1.754 39.666 38.000 -0.146 0.000 1.293 44 I HN 0.211 nan 8.210 nan 0.000 0.449 45 E N 4.020 124.217 120.200 -0.004 0.000 2.299 45 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 45 E C -1.298 175.323 176.600 0.035 0.000 1.043 45 E CA -0.062 56.350 56.400 0.019 0.000 0.895 45 E CB 1.057 30.765 29.700 0.015 0.000 1.011 45 E HN 0.311 nan 8.360 nan 0.000 0.432 46 I N 3.533 124.141 120.570 0.063 0.000 2.569 46 I HA 0.255 4.425 4.170 -0.000 0.000 0.296 46 I C -0.899 175.285 176.117 0.112 0.000 1.028 46 I CA -0.406 60.956 61.300 0.104 0.000 1.082 46 I CB 1.787 39.868 38.000 0.134 0.000 1.264 46 I HN 0.430 nan 8.210 nan 0.000 0.429 47 E N 6.310 126.595 120.200 0.143 0.000 2.256 47 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 47 E C -1.493 175.237 176.600 0.216 0.000 0.877 47 E CA -0.622 55.866 56.400 0.147 0.000 0.757 47 E CB 1.639 31.409 29.700 0.117 0.000 1.183 47 E HN 0.684 nan 8.360 nan 0.000 0.418 48 E N 4.042 124.340 120.200 0.163 0.000 2.266 48 E HA 0.419 4.769 4.350 -0.000 0.000 0.277 48 E C -1.197 175.551 176.600 0.246 0.000 1.018 48 E CA -0.475 56.001 56.400 0.127 0.000 0.840 48 E CB 0.685 30.358 29.700 -0.045 0.000 1.082 48 E HN 0.378 nan 8.360 nan 0.000 0.395 49 F N -0.031 119.957 119.950 0.063 0.000 2.713 49 F HA 0.630 5.156 4.527 -0.000 0.000 0.311 49 F C -1.414 174.468 175.800 0.137 0.000 1.141 49 F CA -0.853 57.202 58.000 0.091 0.000 0.939 49 F CB 1.329 40.394 39.000 0.107 0.000 1.325 49 F HN 0.185 nan 8.300 nan 0.000 0.453 50 S N 0.632 116.421 115.700 0.149 0.000 2.599 50 S HA 0.611 5.081 4.470 -0.000 0.000 0.294 50 S C -1.375 173.461 174.600 0.393 0.000 1.094 50 S CA -0.557 57.682 58.200 0.066 0.000 0.931 50 S CB 1.157 64.356 63.200 -0.003 0.000 1.093 50 S HN 0.507 nan 8.310 nan 0.000 0.488 51 Y N 2.009 122.468 120.300 0.265 0.000 2.258 51 Y HA 0.173 4.723 4.550 -0.000 0.000 0.345 51 Y C 1.983 177.969 175.900 0.142 0.000 1.303 51 Y CA -1.025 57.211 58.100 0.226 0.000 1.537 51 Y CB 0.026 38.614 38.460 0.213 0.000 1.383 51 Y HN 0.702 nan 8.280 nan 0.000 0.606 52 N N 0.414 119.283 118.700 0.283 0.000 2.149 52 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 52 N C 1.698 177.301 175.510 0.155 0.000 1.019 52 N CA 1.744 54.895 53.050 0.168 0.000 0.857 52 N CB -0.256 38.295 38.487 0.107 0.000 0.997 52 N HN 0.594 nan 8.380 nan 0.000 0.426 53 S N -1.252 114.563 115.700 0.192 0.000 2.399 53 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 53 S C 1.618 176.289 174.600 0.118 0.000 1.022 53 S CA 0.994 59.290 58.200 0.161 0.000 0.983 53 S CB -1.086 62.235 63.200 0.200 0.000 0.803 53 S HN 0.578 nan 8.310 nan 0.000 0.480 54 G N 1.485 110.347 108.800 0.104 0.000 2.221 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 54 G C 0.439 175.318 174.900 -0.035 0.000 1.041 54 G CA 0.734 45.849 45.100 0.025 0.000 0.807 54 G HN 1.253 nan 8.290 nan 0.000 0.502 55 T N -2.665 111.860 114.554 -0.049 0.000 3.214 55 T HA 0.622 4.972 4.350 -0.000 0.000 0.264 55 T C 0.504 175.064 174.700 -0.233 0.000 1.012 55 T CA 0.748 62.784 62.100 -0.106 0.000 0.901 55 T CB 0.270 69.108 68.868 -0.051 0.000 1.070 55 T HN 1.654 nan 8.240 nan 0.000 0.561 56 S N 0.207 115.694 115.700 -0.354 0.000 2.552 56 S HA 0.611 5.081 4.470 -0.000 0.000 0.272 56 S C -1.314 172.864 174.600 -0.704 0.000 1.150 56 S CA -1.380 56.453 58.200 -0.610 0.000 0.849 56 S CB 1.437 64.070 63.200 -0.946 0.000 1.113 56 S HN 0.357 nan 8.310 nan 0.000 0.458 57 R N 0.902 120.992 120.500 -0.684 0.000 2.288 57 R HA 0.543 4.883 4.340 -0.000 0.000 0.326 57 R C -1.422 174.468 176.300 -0.684 0.000 0.959 57 R CA -0.323 55.423 56.100 -0.589 0.000 0.834 57 R CB 0.623 30.678 30.300 -0.408 0.000 1.157 57 R HN 0.519 nan 8.270 nan 0.000 0.470 58 F N 1.965 121.577 119.950 -0.564 0.000 2.399 58 F HA 0.435 4.962 4.527 -0.000 0.000 0.328 58 F C 0.609 176.216 175.800 -0.323 0.000 1.084 58 F CA -0.893 56.772 58.000 -0.558 0.000 1.053 58 F CB 1.592 39.918 39.000 -1.124 0.000 1.209 58 F HN 0.120 nan 8.300 nan 0.000 0.502 59 V N 0.677 120.719 119.914 0.215 0.000 2.638 59 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 59 V C -0.934 175.400 176.094 0.401 0.000 1.052 59 V CA -1.088 61.396 62.300 0.306 0.000 0.885 59 V CB 1.712 33.722 31.823 0.310 0.000 0.999 59 V HN 0.862 nan 8.190 nan 0.000 0.424 60 R N 4.557 125.284 120.500 0.378 0.000 2.637 60 R HA 0.965 5.305 4.340 -0.000 0.000 0.291 60 R C -1.316 175.106 176.300 0.204 0.000 0.963 60 R CA -0.843 55.427 56.100 0.282 0.000 0.901 60 R CB 2.111 32.555 30.300 0.241 0.000 1.160 60 R HN 0.906 nan 8.270 nan 0.000 0.457 61 L N -1.602 119.727 121.223 0.177 0.000 2.469 61 L HA 0.659 4.999 4.340 -0.000 0.000 0.256 61 L C -1.229 175.712 176.870 0.119 0.000 1.006 61 L CA -1.095 53.809 54.840 0.106 0.000 0.832 61 L CB 2.028 44.118 42.059 0.052 0.000 1.421 61 L HN 0.820 nan 8.230 nan 0.000 0.410 62 K N 0.969 121.403 120.400 0.057 0.000 2.259 62 K HA 0.999 5.319 4.320 -0.000 0.000 0.249 62 K C -1.121 175.505 176.600 0.044 0.000 0.942 62 K CA -0.688 55.647 56.287 0.080 0.000 0.816 62 K CB 2.315 34.833 32.500 0.030 0.000 1.155 62 K HN 0.961 nan 8.250 nan 0.000 0.428 63 A N 1.230 124.121 122.820 0.119 0.000 2.374 63 A HA 0.499 4.819 4.320 -0.000 0.000 0.317 63 A C -0.638 177.007 177.584 0.102 0.000 1.094 63 A CA -0.744 51.350 52.037 0.095 0.000 0.765 63 A CB 1.855 20.979 19.000 0.206 0.000 1.268 63 A HN 0.742 nan 8.150 nan 0.000 0.438 64 T N 0.931 115.533 114.554 0.079 0.000 2.899 64 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 64 T C 0.360 175.117 174.700 0.095 0.000 1.004 64 T CA -0.434 61.708 62.100 0.071 0.000 1.043 64 T CB 0.227 69.126 68.868 0.050 0.000 1.013 64 T HN 0.767 nan 8.240 nan 0.000 0.518 65 E N 3.508 123.754 120.200 0.077 0.000 2.437 65 E HA -0.100 4.250 4.350 -0.000 0.000 0.263 65 E C -0.287 176.367 176.600 0.089 0.000 1.030 65 E CA -0.108 56.342 56.400 0.083 0.000 0.934 65 E CB 0.057 29.793 29.700 0.059 0.000 0.943 65 E HN 0.772 nan 8.360 nan 0.000 0.444 66 N N 1.203 119.964 118.700 0.101 0.000 2.727 66 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 66 N C -1.044 174.534 175.510 0.112 0.000 1.040 66 N CA 1.299 54.408 53.050 0.099 0.000 0.712 66 N CB -1.333 37.198 38.487 0.073 0.000 0.912 66 N HN 0.598 nan 8.380 nan 0.000 0.545 67 T N 0.112 114.758 114.554 0.153 0.000 2.918 67 T HA 0.580 4.929 4.350 -0.000 0.000 0.286 67 T C 0.397 175.231 174.700 0.223 0.000 1.026 67 T CA -0.369 61.839 62.100 0.180 0.000 1.031 67 T CB 2.325 71.317 68.868 0.206 0.000 1.046 67 T HN 0.018 nan 8.240 nan 0.000 0.479 68 T N 3.029 117.707 114.554 0.207 0.000 2.812 68 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 68 T C -0.911 173.945 174.700 0.260 0.000 0.990 68 T CA -0.697 61.521 62.100 0.196 0.000 0.960 68 T CB 0.360 69.293 68.868 0.108 0.000 0.948 68 T HN 0.586 nan 8.240 nan 0.000 0.438 69 F N 0.304 120.306 119.950 0.087 0.000 2.643 69 F HA 0.906 5.433 4.527 -0.000 0.000 0.314 69 F C -0.451 175.378 175.800 0.050 0.000 1.096 69 F CA -1.003 57.031 58.000 0.056 0.000 0.953 69 F CB 1.469 40.493 39.000 0.040 0.000 1.345 69 F HN 0.555 nan 8.300 nan 0.000 0.468 73 Y N 2.927 123.148 120.300 -0.131 0.000 2.406 73 Y HA 0.736 5.286 4.550 0.000 0.000 0.340 73 Y C -0.695 175.184 175.900 -0.036 0.000 0.975 73 Y CA -0.117 57.912 58.100 -0.118 0.000 1.056 73 Y CB 2.233 40.581 38.460 -0.187 0.000 1.210 73 Y HN 0.620 nan 8.280 nan 0.000 0.448 74 T N 4.475 118.647 114.554 -0.637 0.000 2.933 74 T HA 0.909 5.259 4.350 -0.000 0.000 0.305 74 T C -1.374 172.861 174.700 -0.775 0.000 1.092 74 T CA -0.531 61.277 62.100 -0.485 0.000 1.008 74 T CB 1.469 70.247 68.868 -0.149 0.000 1.102 74 T HN 0.867 nan 8.240 nan 0.000 0.469 75 A N 1.702 124.181 122.820 -0.569 0.000 2.612 75 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 75 A C -0.414 177.044 177.584 -0.210 0.000 1.075 75 A CA -0.949 50.855 52.037 -0.389 0.000 0.680 75 A CB 1.507 20.281 19.000 -0.377 0.000 1.279 75 A HN 0.953 nan 8.150 nan 0.000 0.411 76 T N -0.952 113.530 114.554 -0.119 0.000 2.792 76 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 76 T C -0.822 173.870 174.700 -0.014 0.000 0.990 76 T CA -0.583 61.479 62.100 -0.063 0.000 0.960 76 T CB 0.979 69.813 68.868 -0.056 0.000 0.939 76 T HN 1.102 nan 8.240 nan 0.000 0.439 77 V N 2.943 122.873 119.914 0.028 0.000 2.789 77 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 77 V C -0.715 175.451 176.094 0.119 0.000 1.073 77 V CA -0.931 61.411 62.300 0.071 0.000 0.921 77 V CB 2.099 33.956 31.823 0.057 0.000 1.009 77 V HN 1.015 nan 8.190 nan 0.000 0.426 78 D N 2.446 122.917 120.400 0.119 0.000 2.193 78 D HA 0.560 5.200 4.640 -0.000 0.000 0.244 78 D C -0.390 175.989 176.300 0.133 0.000 1.064 78 D CA 0.077 54.155 54.000 0.131 0.000 0.845 78 D CB 2.155 43.050 40.800 0.159 0.000 1.148 78 D HN 0.789 nan 8.370 nan 0.000 0.464 79 T N 0.415 115.085 114.554 0.194 0.000 2.924 79 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 79 T C -0.387 174.450 174.700 0.228 0.000 1.045 79 T CA -0.804 61.418 62.100 0.204 0.000 1.015 79 T CB 2.305 71.351 68.868 0.297 0.000 1.103 79 T HN 0.372 nan 8.240 nan 0.000 0.496 80 Q N 0.515 120.457 119.800 0.236 0.000 2.423 80 Q HA 0.665 5.005 4.340 -0.000 0.000 0.278 80 Q C -1.691 174.505 176.000 0.327 0.000 1.097 80 Q CA -1.058 54.848 55.803 0.172 0.000 0.809 80 Q CB 2.747 31.532 28.738 0.077 0.000 1.391 80 Q HN 0.884 nan 8.270 nan 0.000 0.428 81 Y N -2.151 118.196 120.300 0.078 0.000 2.638 81 Y HA 0.663 5.213 4.550 0.000 0.000 0.335 81 Y C -1.503 174.313 175.900 -0.142 0.000 1.155 81 Y CA -1.317 56.730 58.100 -0.089 0.000 1.046 81 Y CB 1.424 39.673 38.460 -0.351 0.000 1.303 81 Y HN 0.302 nan 8.280 nan 0.000 0.460 82 K N 1.496 121.862 120.400 -0.056 0.000 2.203 82 K HA 0.718 5.038 4.320 -0.000 0.000 0.251 82 K C -1.567 174.995 176.600 -0.064 0.000 0.944 82 K CA -1.270 54.959 56.287 -0.097 0.000 0.829 82 K CB 2.871 35.207 32.500 -0.273 0.000 1.125 82 K HN 0.528 nan 8.250 nan 0.000 0.430 83 V N 4.321 124.233 119.914 -0.004 0.000 2.328 83 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 83 V C -0.300 175.837 176.094 0.072 0.000 1.021 83 V CA -0.638 61.648 62.300 -0.023 0.000 0.838 83 V CB 0.529 32.367 31.823 0.025 0.000 0.999 83 V HN 0.596 nan 8.190 nan 0.000 0.447 84 I N 3.226 123.799 120.570 0.005 0.000 2.404 84 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 84 I C -0.042 176.070 176.117 -0.008 0.000 0.992 84 I CA -0.693 60.632 61.300 0.042 0.000 1.149 84 I CB 1.891 39.853 38.000 -0.062 0.000 1.315 84 I HN 0.479 nan 8.210 nan 0.000 0.446 85 D N 5.307 125.743 120.400 0.061 0.000 2.487 85 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 85 D C 0.343 176.610 176.300 -0.054 0.000 1.154 85 D CA 0.569 54.578 54.000 0.016 0.000 0.876 85 D CB 0.935 41.807 40.800 0.119 0.000 1.161 85 D HN 0.372 nan 8.370 nan 0.000 0.478 86 Q N 3.272 122.987 119.800 -0.142 0.000 2.194 86 Q HA 0.127 4.467 4.340 -0.000 0.000 0.214 86 Q C 1.460 177.431 176.000 -0.048 0.000 0.838 86 Q CA -0.103 55.608 55.803 -0.154 0.000 0.972 86 Q CB 0.358 28.841 28.738 -0.426 0.000 1.131 86 Q HN 0.537 nan 8.270 nan 0.000 0.498 87 R N 0.846 121.332 120.500 -0.022 0.000 2.127 87 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 87 R C 2.092 178.409 176.300 0.028 0.000 1.134 87 R CA 1.883 57.991 56.100 0.014 0.000 0.975 87 R CB -0.134 30.178 30.300 0.020 0.000 0.865 87 R HN 0.310 nan 8.270 nan 0.000 0.447 88 Q N 1.155 120.970 119.800 0.025 0.000 2.320 88 Q HA 0.038 4.378 4.340 -0.000 0.000 0.201 88 Q C 0.069 176.083 176.000 0.024 0.000 0.910 88 Q CA 0.368 56.187 55.803 0.026 0.000 0.946 88 Q CB 0.236 28.988 28.738 0.025 0.000 1.062 88 Q HN 0.169 nan 8.270 nan 0.000 0.503 89 E N 0.909 121.127 120.200 0.030 0.000 1.852 89 E HA 0.215 4.565 4.350 -0.000 0.000 0.276 89 E C 0.499 177.127 176.600 0.047 0.000 1.163 89 E CA -0.150 56.270 56.400 0.035 0.000 1.117 89 E CB 0.030 29.759 29.700 0.049 0.000 1.124 89 E HN 0.628 nan 8.360 nan 0.000 0.458 90 L N 0.317 121.561 121.223 0.036 0.000 2.354 90 L HA 0.075 4.415 4.340 -0.000 0.000 0.212 90 L C 0.825 177.716 176.870 0.036 0.000 1.091 90 L CA 0.661 55.523 54.840 0.038 0.000 0.828 90 L CB 0.092 42.171 42.059 0.033 0.000 0.973 90 L HN 0.125 nan 8.230 nan 0.000 0.461 91 E N 0.323 120.541 120.200 0.031 0.000 2.317 91 E HA 0.307 4.657 4.350 -0.000 0.000 0.270 91 E C -0.631 175.986 176.600 0.028 0.000 0.885 91 E CA -0.631 55.788 56.400 0.031 0.000 0.760 91 E CB 1.344 31.061 29.700 0.029 0.000 1.227 91 E HN -0.049 nan 8.360 nan 0.000 0.434 92 T N -1.501 113.073 114.554 0.033 0.000 2.932 92 T HA 0.127 4.477 4.350 -0.000 0.000 0.312 92 T C 0.836 175.557 174.700 0.036 0.000 1.071 92 T CA -0.724 61.397 62.100 0.035 0.000 1.128 92 T CB 0.307 69.203 68.868 0.046 0.000 0.984 92 T HN 0.283 nan 8.240 nan 0.000 0.549 93 V N 5.102 125.041 119.914 0.041 0.000 2.644 93 V HA 0.107 4.227 4.120 -0.000 0.000 0.305 93 V C -1.666 174.466 176.094 0.064 0.000 1.053 93 V CA -1.088 61.246 62.300 0.058 0.000 1.186 93 V CB -0.651 31.236 31.823 0.107 0.000 0.895 93 V HN 0.843 nan 8.190 nan 0.000 0.490 94 P HA 0.076 nan 4.420 nan 0.000 0.266 94 P C 1.017 178.347 177.300 0.049 0.000 1.195 94 P CA -0.050 63.076 63.100 0.044 0.000 0.768 94 P CB 0.604 32.326 31.700 0.037 0.000 0.838 95 V N 3.409 123.346 119.914 0.040 0.000 2.392 95 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 95 V C 2.306 178.426 176.094 0.043 0.000 1.059 95 V CA 2.427 64.750 62.300 0.038 0.000 1.051 95 V CB -1.178 30.658 31.823 0.022 0.000 0.658 95 V HN 0.552 nan 8.190 nan 0.000 0.455 96 V N -1.578 118.359 119.914 0.039 0.000 2.594 96 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 96 V C 1.742 177.862 176.094 0.043 0.000 1.069 96 V CA 2.299 64.622 62.300 0.039 0.000 1.082 96 V CB -0.753 31.089 31.823 0.032 0.000 0.680 96 V HN 0.484 nan 8.190 nan 0.000 0.469 97 D N 0.120 120.549 120.400 0.048 0.000 2.367 97 D HA 0.278 4.918 4.640 -0.000 0.000 0.207 97 D C 0.824 177.163 176.300 0.066 0.000 1.034 97 D CA 0.113 54.145 54.000 0.054 0.000 0.861 97 D CB -0.046 40.786 40.800 0.054 0.000 0.943 97 D HN 0.430 nan 8.370 nan 0.000 0.515 98 L N 1.818 123.080 121.223 0.065 0.000 2.490 98 L HA 0.026 4.366 4.340 -0.000 0.000 0.274 98 L C 0.547 177.444 176.870 0.046 0.000 1.201 98 L CA -0.187 54.686 54.840 0.056 0.000 0.869 98 L CB 0.365 42.442 42.059 0.029 0.000 1.123 98 L HN -0.193 nan 8.230 nan 0.000 0.484 99 D N 2.466 122.890 120.400 0.040 0.000 2.506 99 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 99 D C 1.138 177.472 176.300 0.056 0.000 1.143 99 D CA 0.682 54.714 54.000 0.053 0.000 0.871 99 D CB 1.278 42.119 40.800 0.069 0.000 1.190 99 D HN 0.725 nan 8.370 nan 0.000 0.459 100 G N 2.252 111.090 108.800 0.065 0.000 2.505 100 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 100 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 100 G C 0.985 175.933 174.900 0.081 0.000 1.145 100 G CA 1.184 46.323 45.100 0.065 0.000 0.761 100 G HN 0.629 nan 8.290 nan 0.000 0.571 101 D N 0.308 120.772 120.400 0.108 0.000 2.363 101 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 101 D C 1.984 178.450 176.300 0.276 0.000 1.020 101 D CA 0.061 54.156 54.000 0.159 0.000 0.892 101 D CB -0.122 40.785 40.800 0.178 0.000 0.900 101 D HN 0.323 nan 8.370 nan 0.000 0.531 102 I N 0.539 121.236 120.570 0.211 0.000 2.703 102 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 102 I C 2.327 178.613 176.117 0.283 0.000 1.151 102 I CA 0.005 61.474 61.300 0.281 0.000 1.470 102 I CB -0.524 37.360 38.000 -0.193 0.000 1.112 102 I HN -0.007 nan 8.210 nan 0.000 0.437 103 I N 2.097 122.760 120.570 0.155 0.000 2.194 103 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 103 I C -0.122 176.138 176.117 0.239 0.000 1.093 103 I CA 1.931 63.336 61.300 0.175 0.000 1.355 103 I CB -2.577 35.523 38.000 0.167 0.000 1.046 103 I HN 0.135 nan 8.210 nan 0.000 0.413 104 P HA -0.159 nan 4.420 nan 0.000 0.219 104 P C 1.478 178.732 177.300 -0.077 0.000 1.146 104 P CA 1.303 64.360 63.100 -0.071 0.000 0.808 104 P CB -0.213 31.215 31.700 -0.453 0.000 0.779 105 F N -1.761 118.362 119.950 0.289 0.000 2.816 105 F HA 0.085 4.612 4.527 -0.000 0.000 0.302 105 F C 1.773 177.702 175.800 0.214 0.000 1.178 105 F CA 0.538 58.711 58.000 0.288 0.000 1.421 105 F CB -0.978 38.271 39.000 0.415 0.000 1.114 105 F HN -0.122 nan 8.300 nan 0.000 0.573 106 L N -1.630 119.719 121.223 0.210 0.000 2.509 106 L HA 0.094 4.434 4.340 -0.000 0.000 0.222 106 L C 0.105 176.847 176.870 -0.213 0.000 1.123 106 L CA 0.111 54.918 54.840 -0.054 0.000 0.856 106 L CB -0.143 41.749 42.059 -0.278 0.000 0.985 106 L HN -0.082 nan 8.230 nan 0.000 0.456 107 F N 0.037 120.021 119.950 0.056 0.000 2.399 107 F HA 0.398 4.925 4.527 -0.000 0.000 0.328 107 F C -1.841 173.974 175.800 0.025 0.000 1.084 107 F CA -2.782 55.230 58.000 0.019 0.000 1.053 107 F CB 0.173 39.160 39.000 -0.021 0.000 1.209 107 F HN -0.300 nan 8.300 nan 0.000 0.502 108 P HA 0.152 nan 4.420 nan 0.000 0.269 108 P C -0.903 176.442 177.300 0.075 0.000 1.215 108 P CA -0.189 62.968 63.100 0.096 0.000 0.780 108 P CB 0.800 32.532 31.700 0.053 0.000 0.898 109 S N 0.572 116.288 115.700 0.026 0.000 2.740 109 S HA 0.519 4.989 4.470 -0.000 0.000 0.300 109 S C 1.037 175.556 174.600 -0.134 0.000 1.147 109 S CA -0.703 57.482 58.200 -0.026 0.000 0.871 109 S CB 1.636 64.853 63.200 0.028 0.000 1.173 109 S HN 0.254 nan 8.310 nan 0.000 0.510 110 R N 0.296 120.648 120.500 -0.247 0.000 2.112 110 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 110 R C 0.928 176.880 176.300 -0.581 0.000 1.137 110 R CA 2.239 58.046 56.100 -0.489 0.000 0.944 110 R CB -1.263 28.588 30.300 -0.748 0.000 0.857 110 R HN 0.799 nan 8.270 nan 0.000 0.435 111 Y N -1.793 118.358 120.300 -0.248 0.000 2.468 111 Y HA 0.281 4.831 4.550 -0.000 0.000 0.268 111 Y C 0.021 175.757 175.900 -0.273 0.000 1.177 111 Y CA -0.598 57.267 58.100 -0.392 0.000 1.265 111 Y CB 0.401 38.258 38.460 -1.004 0.000 1.103 111 Y HN 0.000 nan 8.280 nan 0.000 0.522 112 C N 1.146 120.415 119.300 -0.052 0.000 3.328 112 C HA 0.314 4.774 4.460 -0.000 0.000 0.230 112 C C -0.060 174.948 174.990 0.029 0.000 1.232 112 C CA -1.115 57.923 59.018 0.035 0.000 1.431 112 C CB -0.742 27.049 27.740 0.084 0.000 1.818 112 C HN 0.252 nan 8.230 nan 0.000 0.484 113 Q N 0.819 120.641 119.800 0.036 0.000 3.181 113 Q HA 0.115 4.455 4.340 -0.000 0.000 0.293 113 Q C 1.442 177.464 176.000 0.037 0.000 1.406 113 Q CA -0.122 55.680 55.803 -0.002 0.000 1.026 113 Q CB 0.212 28.901 28.738 -0.081 0.000 1.630 113 Q HN 0.832 nan 8.270 nan 0.000 0.553 114 S N 0.071 115.794 115.700 0.039 0.000 2.423 114 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 114 S C 1.395 176.012 174.600 0.029 0.000 1.014 114 S CA 1.151 59.376 58.200 0.042 0.000 0.965 114 S CB -0.108 63.112 63.200 0.033 0.000 0.785 114 S HN 0.685 nan 8.310 nan 0.000 0.495 115 D N 1.854 122.261 120.400 0.011 0.000 2.310 115 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 115 D C 1.317 177.617 176.300 -0.001 0.000 0.965 115 D CA 0.824 54.824 54.000 -0.000 0.000 0.879 115 D CB -0.294 40.501 40.800 -0.008 0.000 0.921 115 D HN 0.447 nan 8.370 nan 0.000 0.510 116 K N -0.333 120.071 120.400 0.007 0.000 2.374 116 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 116 K C 1.245 177.935 176.600 0.150 0.000 1.023 116 K CA -0.055 56.257 56.287 0.041 0.000 1.103 116 K CB 0.747 33.191 32.500 -0.093 0.000 0.848 116 K HN 0.153 nan 8.250 nan 0.000 0.528 117 L N 0.461 121.753 121.223 0.116 0.000 2.959 117 L HA 0.135 4.475 4.340 -0.000 0.000 0.259 117 L C 1.451 178.363 176.870 0.069 0.000 1.185 117 L CA -0.045 54.859 54.840 0.107 0.000 0.998 117 L CB 0.314 42.437 42.059 0.106 0.000 1.337 117 L HN 0.079 nan 8.230 nan 0.000 0.555 118 Q N 0.627 120.461 119.800 0.056 0.000 2.061 118 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 118 Q C 1.761 177.804 176.000 0.072 0.000 0.984 118 Q CA 1.570 57.404 55.803 0.052 0.000 0.846 118 Q CB -0.020 28.730 28.738 0.020 0.000 0.902 118 Q HN 0.428 nan 8.270 nan 0.000 0.421 119 K N 0.699 121.131 120.400 0.053 0.000 2.026 119 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 119 K C 2.202 178.839 176.600 0.062 0.000 1.048 119 K CA 0.972 57.295 56.287 0.060 0.000 0.929 119 K CB -0.284 32.237 32.500 0.035 0.000 0.713 119 K HN 0.158 nan 8.250 nan 0.000 0.439 120 L N 0.760 121.998 121.223 0.025 0.000 2.012 120 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 120 L C 2.349 179.187 176.870 -0.053 0.000 1.073 120 L CA 1.649 56.468 54.840 -0.037 0.000 0.748 120 L CB -0.328 41.700 42.059 -0.051 0.000 0.891 120 L HN 0.152 nan 8.230 nan 0.000 0.431 121 A N -1.127 121.714 122.820 0.036 0.000 1.902 121 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 121 A C 2.166 179.831 177.584 0.135 0.000 1.181 121 A CA 1.743 53.857 52.037 0.128 0.000 0.623 121 A CB -1.131 17.948 19.000 0.133 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.443 122 Y N 0.499 120.803 120.300 0.007 0.000 2.181 122 Y HA -0.178 4.371 4.550 -0.000 0.000 0.288 122 Y C 2.236 178.101 175.900 -0.059 0.000 1.146 122 Y CA 2.257 60.355 58.100 -0.004 0.000 1.164 122 Y CB -0.174 38.281 38.460 -0.008 0.000 0.982 122 Y HN 0.240 nan 8.280 nan 0.000 0.515 123 K N 0.212 120.574 120.400 -0.062 0.000 2.026 123 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 123 K C 2.027 178.422 176.600 -0.342 0.000 1.048 123 K CA 1.772 57.958 56.287 -0.168 0.000 0.929 123 K CB -0.113 32.331 32.500 -0.095 0.000 0.713 123 K HN 0.280 nan 8.250 nan 0.000 0.439 124 E N -0.777 119.122 120.200 -0.501 0.000 2.072 124 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 124 E C 1.349 177.377 176.600 -0.954 0.000 0.982 124 E CA 1.231 57.077 56.400 -0.923 0.000 0.803 124 E CB 0.079 28.804 29.700 -1.624 0.000 0.755 124 E HN 0.326 nan 8.360 nan 0.000 0.453 125 F N -1.187 118.621 119.950 -0.237 0.000 2.767 125 F HA 0.326 4.854 4.527 0.000 0.000 0.323 125 F C 2.026 177.684 175.800 -0.235 0.000 1.091 125 F CA 0.078 57.961 58.000 -0.196 0.000 1.192 125 F CB -0.052 38.852 39.000 -0.160 0.000 1.056 125 F HN -0.027 nan 8.300 nan 0.000 0.571 126 G N 0.683 109.308 108.800 -0.292 0.000 2.471 126 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 126 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 126 G C 1.723 176.415 174.900 -0.346 0.000 1.125 126 G CA 1.260 46.058 45.100 -0.504 0.000 0.775 126 G HN 0.374 nan 8.290 nan 0.000 0.548 127 K N 0.256 120.491 120.400 -0.275 0.000 2.426 127 K HA 0.455 4.775 4.320 -0.000 0.000 0.193 127 K C 0.872 177.441 176.600 -0.051 0.000 1.028 127 K CA -0.060 56.144 56.287 -0.139 0.000 1.047 127 K CB -0.285 32.138 32.500 -0.129 0.000 0.821 127 K HN 0.397 nan 8.250 nan 0.000 0.513 128 I N 2.048 122.601 120.570 -0.029 0.000 2.517 128 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 128 I C 1.993 178.122 176.117 0.019 0.000 1.106 128 I CA 0.076 61.383 61.300 0.012 0.000 1.402 128 I CB 1.219 39.243 38.000 0.041 0.000 1.399 128 I HN 0.551 nan 8.210 nan 0.000 0.535 129 E N 6.051 126.266 120.200 0.026 0.000 2.028 129 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 129 E C 1.103 177.727 176.600 0.041 0.000 0.984 129 E CA 0.841 57.260 56.400 0.032 0.000 0.800 129 E CB -0.125 29.594 29.700 0.032 0.000 0.758 129 E HN 0.715 nan 8.360 nan 0.000 0.448 130 N N 0.914 119.644 118.700 0.050 0.000 2.442 130 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 130 N C 1.142 176.694 175.510 0.069 0.000 1.138 130 N CA 0.246 53.338 53.050 0.070 0.000 0.956 130 N CB 1.699 40.243 38.487 0.094 0.000 1.067 130 N HN 0.077 nan 8.380 nan 0.000 0.474 131 V N 4.864 124.821 119.914 0.073 0.000 2.332 131 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 131 V C 1.819 177.952 176.094 0.065 0.000 1.055 131 V CA 1.711 64.045 62.300 0.057 0.000 1.038 131 V CB -1.054 30.804 31.823 0.058 0.000 0.651 131 V HN 0.752 nan 8.190 nan 0.000 0.450 132 Y N 1.284 121.599 120.300 0.025 0.000 2.145 132 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 132 Y C 2.747 178.670 175.900 0.038 0.000 1.145 132 Y CA 1.953 60.090 58.100 0.061 0.000 1.148 132 Y CB -0.383 38.103 38.460 0.044 0.000 0.981 132 Y HN 0.197 nan 8.280 nan 0.000 0.507 133 S N 0.162 115.866 115.700 0.007 0.000 2.382 133 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 133 S C 1.942 176.472 174.600 -0.117 0.000 1.027 133 S CA 1.584 59.746 58.200 -0.064 0.000 0.991 133 S CB -0.346 62.892 63.200 0.063 0.000 0.823 133 S HN 0.455 nan 8.310 nan 0.000 0.469 134 K N 1.160 121.507 120.400 -0.089 0.000 2.026 134 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 134 K C 1.828 178.278 176.600 -0.250 0.000 1.048 134 K CA 1.223 57.449 56.287 -0.101 0.000 0.929 134 K CB -0.238 32.228 32.500 -0.057 0.000 0.713 134 K HN 0.147 nan 8.250 nan 0.000 0.439 135 V N 1.238 120.949 119.914 -0.338 0.000 2.427 135 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 135 V C 2.203 177.929 176.094 -0.614 0.000 1.051 135 V CA 1.398 63.366 62.300 -0.553 0.000 1.048 135 V CB -0.431 30.934 31.823 -0.764 0.000 0.666 135 V HN 0.338 nan 8.190 nan 0.000 0.456 136 L N 0.828 121.741 121.223 -0.517 0.000 2.093 136 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 136 L C 2.446 179.272 176.870 -0.073 0.000 1.085 136 L CA 2.156 56.846 54.840 -0.249 0.000 0.755 136 L CB -0.865 40.995 42.059 -0.332 0.000 0.904 136 L HN 0.226 nan 8.230 nan 0.000 0.435 137 A N -0.385 122.391 122.820 -0.073 0.000 1.902 137 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 137 A C 2.267 179.906 177.584 0.093 0.000 1.181 137 A CA 1.972 54.066 52.037 0.094 0.000 0.623 137 A CB -0.800 18.306 19.000 0.178 0.000 0.818 137 A HN 0.478 nan 8.150 nan 0.000 0.443 138 I N -0.449 119.923 120.570 -0.329 0.000 2.163 138 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 138 I C 2.605 178.740 176.117 0.030 0.000 1.085 138 I CA 1.876 62.853 61.300 -0.537 0.000 1.347 138 I CB -0.584 36.999 38.000 -0.694 0.000 1.044 138 I HN 0.262 nan 8.210 nan 0.000 0.408 139 T N -0.171 114.434 114.554 0.086 0.000 2.746 139 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 139 T C 1.504 176.407 174.700 0.337 0.000 1.039 139 T CA 1.464 63.734 62.100 0.284 0.000 1.142 139 T CB -0.257 68.797 68.868 0.310 0.000 0.866 139 T HN 0.289 nan 8.240 nan 0.000 0.444 140 D N -0.285 120.286 120.400 0.286 0.000 2.149 140 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 140 D C 1.565 178.073 176.300 0.345 0.000 0.972 140 D CA 0.509 54.689 54.000 0.300 0.000 0.835 140 D CB -0.309 40.627 40.800 0.227 0.000 0.966 140 D HN 0.501 nan 8.370 nan 0.000 0.476 141 W N 1.548 122.984 121.300 0.227 0.000 2.358 141 W HA -0.122 4.539 4.660 0.000 0.000 0.303 141 W C 2.038 178.661 176.519 0.174 0.000 1.208 141 W CA 1.200 58.684 57.345 0.232 0.000 1.274 141 W CB -0.279 29.416 29.460 0.392 0.000 1.138 141 W HN -0.135 nan 8.180 nan 0.000 0.515 142 I N -0.657 120.181 120.570 0.445 0.000 2.179 142 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 142 I C 2.348 178.491 176.117 0.044 0.000 1.088 142 I CA 1.781 63.199 61.300 0.196 0.000 1.357 142 I CB -1.067 37.087 38.000 0.256 0.000 1.051 142 I HN 0.032 nan 8.210 nan 0.000 0.409 143 Y N 2.050 122.450 120.300 0.167 0.000 2.151 143 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 143 Y C 2.091 178.030 175.900 0.066 0.000 1.166 143 Y CA 2.193 60.431 58.100 0.230 0.000 1.163 143 Y CB -0.562 38.030 38.460 0.221 0.000 0.974 143 Y HN 0.213 nan 8.280 nan 0.000 0.511 144 N N -0.775 117.883 118.700 -0.070 0.000 2.446 144 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 144 N C 0.503 175.786 175.510 -0.378 0.000 1.054 144 N CA 0.957 53.883 53.050 -0.206 0.000 0.905 144 N CB 0.011 38.452 38.487 -0.078 0.000 0.973 144 N HN 0.430 nan 8.380 nan 0.000 0.448 145 N N -1.040 117.317 118.700 -0.572 0.000 2.166 145 N HA 0.150 4.890 4.740 -0.000 0.000 0.213 145 N C -1.273 173.929 175.510 -0.514 0.000 1.222 145 N CA -0.008 52.616 53.050 -0.710 0.000 0.900 145 N CB 1.592 39.202 38.487 -1.462 0.000 1.055 145 N HN -0.145 nan 8.380 nan 0.000 0.515 146 V N 1.016 120.680 119.914 -0.417 0.000 2.487 146 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 146 V C -0.230 175.792 176.094 -0.121 0.000 1.028 146 V CA -0.952 61.152 62.300 -0.327 0.000 0.860 146 V CB 2.102 33.574 31.823 -0.585 0.000 0.991 146 V HN 0.096 nan 8.190 nan 0.000 0.427 147 E N 2.668 122.852 120.200 -0.027 0.000 2.259 147 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 147 E C -1.303 175.467 176.600 0.282 0.000 1.027 147 E CA -0.586 55.867 56.400 0.089 0.000 0.838 147 E CB 0.820 30.532 29.700 0.020 0.000 1.066 147 E HN 0.652 nan 8.360 nan 0.000 0.401 148 Y N 5.733 126.171 120.300 0.230 0.000 2.584 148 Y HA 0.229 4.779 4.550 -0.000 0.000 0.351 148 Y C -0.577 175.373 175.900 0.083 0.000 1.030 148 Y CA 0.113 58.311 58.100 0.164 0.000 1.332 148 Y CB 0.160 38.602 38.460 -0.030 0.000 1.148 148 Y HN 0.380 nan 8.280 nan 0.000 0.528 149 I N 5.052 125.571 120.570 -0.086 0.000 2.468 149 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 149 I C -0.267 175.793 176.117 -0.095 0.000 1.038 149 I CA -0.739 60.549 61.300 -0.020 0.000 1.083 149 I CB 1.669 39.672 38.000 0.006 0.000 1.223 149 I HN 0.404 nan 8.210 nan 0.000 0.443 150 S N 3.884 119.576 115.700 -0.014 0.000 2.552 150 S HA 0.264 4.734 4.470 -0.000 0.000 0.289 150 S C 1.233 175.827 174.600 -0.010 0.000 1.304 150 S CA 0.745 58.940 58.200 -0.008 0.000 1.063 150 S CB 0.829 64.060 63.200 0.051 0.000 0.848 150 S HN 1.149 nan 8.310 nan 0.000 0.499 151 G N 1.953 110.745 108.800 -0.014 0.000 2.162 151 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 151 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 151 G C 0.923 175.821 174.900 -0.003 0.000 0.976 151 G CA 0.634 45.733 45.100 -0.002 0.000 0.655 151 G HN 1.037 nan 8.290 nan 0.000 0.533 152 S N -0.856 114.835 115.700 -0.015 0.000 2.489 152 S HA 0.343 4.813 4.470 -0.000 0.000 0.228 152 S C 1.124 175.725 174.600 0.002 0.000 0.995 152 S CA 1.520 59.715 58.200 -0.008 0.000 0.934 152 S CB 0.020 63.212 63.200 -0.015 0.000 0.771 152 S HN 1.741 nan 8.310 nan 0.000 0.522 153 T N -0.006 114.549 114.554 0.002 0.000 2.831 153 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 153 T C -0.835 173.876 174.700 0.019 0.000 1.070 153 T CA -0.841 61.269 62.100 0.017 0.000 1.010 153 T CB 1.575 70.457 68.868 0.024 0.000 1.264 153 T HN 0.445 nan 8.240 nan 0.000 0.532 154 N N -1.248 117.469 118.700 0.028 0.000 3.229 154 N HA 0.418 5.158 4.740 -0.000 0.000 0.315 154 N C 0.946 176.467 175.510 0.018 0.000 1.520 154 N CA -0.342 52.724 53.050 0.026 0.000 0.769 154 N CB 0.521 39.027 38.487 0.032 0.000 1.766 154 N HN 0.632 nan 8.380 nan 0.000 0.618 155 S N -1.738 113.972 115.700 0.016 0.000 2.515 155 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 155 S C 1.017 175.643 174.600 0.044 0.000 0.987 155 S CA 0.573 58.765 58.200 -0.014 0.000 0.936 155 S CB -0.568 62.633 63.200 0.002 0.000 0.766 155 S HN 0.584 nan 8.310 nan 0.000 0.528 156 Q N 1.006 120.869 119.800 0.105 0.000 2.389 156 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 156 Q C 0.030 176.165 176.000 0.225 0.000 0.944 156 Q CA 0.485 56.404 55.803 0.193 0.000 0.908 156 Q CB -0.121 28.687 28.738 0.116 0.000 1.002 156 Q HN 0.474 nan 8.270 nan 0.000 0.493 157 T N 1.688 116.327 114.554 0.142 0.000 2.916 157 T HA 0.158 4.508 4.350 -0.000 0.000 0.303 157 T C 0.274 175.109 174.700 0.224 0.000 1.025 157 T CA -0.133 62.056 62.100 0.148 0.000 1.142 157 T CB 0.872 69.799 68.868 0.097 0.000 0.947 157 T HN 0.232 nan 8.240 nan 0.000 0.544 158 S N 1.232 117.075 115.700 0.238 0.000 2.709 158 S HA 0.741 5.211 4.470 -0.000 0.000 0.302 158 S C 1.500 176.230 174.600 0.216 0.000 1.127 158 S CA -0.502 57.853 58.200 0.259 0.000 0.905 158 S CB 1.340 64.676 63.200 0.228 0.000 1.151 158 S HN 0.650 nan 8.310 nan 0.000 0.510 159 A N 0.506 123.450 122.820 0.206 0.000 1.908 159 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 159 A C 1.794 179.483 177.584 0.176 0.000 1.181 159 A CA 1.731 53.877 52.037 0.183 0.000 0.627 159 A CB -1.248 17.849 19.000 0.162 0.000 0.818 159 A HN 0.902 nan 8.150 nan 0.000 0.445 160 F N 1.291 121.271 119.950 0.051 0.000 2.202 160 F HA -0.188 4.339 4.527 -0.001 0.000 0.301 160 F C 1.779 177.605 175.800 0.043 0.000 1.082 160 F CA 2.009 60.031 58.000 0.037 0.000 1.313 160 F CB -0.056 38.957 39.000 0.021 0.000 1.024 160 F HN 0.294 nan 8.300 nan 0.000 0.495 161 D N -0.975 119.499 120.400 0.123 0.000 2.123 161 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 161 D C 2.227 178.519 176.300 -0.014 0.000 0.976 161 D CA 1.870 55.890 54.000 0.033 0.000 0.831 161 D CB -0.786 40.072 40.800 0.098 0.000 0.974 161 D HN 0.247 nan 8.370 nan 0.000 0.469 162 T N 1.474 116.044 114.554 0.026 0.000 2.833 162 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 162 T C 2.007 176.705 174.700 -0.004 0.000 1.054 162 T CA 0.247 62.352 62.100 0.009 0.000 1.135 162 T CB -0.167 68.717 68.868 0.025 0.000 0.869 162 T HN 0.030 nan 8.240 nan 0.000 0.466 163 I N 2.082 122.643 120.570 -0.015 0.000 2.361 163 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 163 I C 2.442 178.550 176.117 -0.015 0.000 1.133 163 I CA 1.448 62.753 61.300 0.008 0.000 1.413 163 I CB -0.299 37.669 38.000 -0.053 0.000 1.073 163 I HN 0.381 nan 8.210 nan 0.000 0.424 164 T N -3.965 110.536 114.554 -0.088 0.000 3.033 164 T HA 0.084 4.434 4.350 -0.000 0.000 0.248 164 T C 1.697 176.373 174.700 -0.040 0.000 1.040 164 T CA 0.385 62.442 62.100 -0.073 0.000 1.133 164 T CB -0.391 68.405 68.868 -0.121 0.000 0.895 164 T HN 0.350 nan 8.240 nan 0.000 0.465 165 E N 1.114 121.292 120.200 -0.036 0.000 2.106 165 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 165 E C 0.414 176.996 176.600 -0.030 0.000 0.984 165 E CA 0.162 56.547 56.400 -0.024 0.000 0.806 165 E CB -0.008 29.685 29.700 -0.011 0.000 0.750 165 E HN 0.099 nan 8.360 nan 0.000 0.458 166 R N -1.185 119.290 120.500 -0.041 0.000 3.770 166 R HA -0.164 4.176 4.340 -0.000 0.000 0.305 166 R C -0.850 175.403 176.300 -0.078 0.000 1.184 166 R CA 0.985 57.040 56.100 -0.075 0.000 0.823 166 R CB -2.657 27.598 30.300 -0.074 0.000 1.285 166 R HN 0.253 nan 8.270 nan 0.000 0.499 167 A N -1.371 121.417 122.820 -0.054 0.000 2.549 167 A HA 0.885 5.205 4.320 -0.000 0.000 0.297 167 A C 0.221 177.808 177.584 0.004 0.000 1.061 167 A CA 0.159 52.187 52.037 -0.016 0.000 0.690 167 A CB 2.322 21.318 19.000 -0.007 0.000 1.287 167 A HN 0.691 nan 8.150 nan 0.000 0.402 168 G N -0.957 107.883 108.800 0.067 0.000 2.341 168 G HA2 0.693 4.653 3.960 -0.000 0.000 0.299 168 G HA3 0.693 4.653 3.960 -0.000 0.000 0.299 168 G C -0.734 174.108 174.900 -0.097 0.000 1.274 168 G CA 0.484 45.618 45.100 0.057 0.000 0.853 168 G HN 2.090 nan 8.290 nan 0.000 0.493 169 V N -2.811 117.015 119.914 -0.146 0.000 3.184 169 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 169 V C 2.141 178.203 176.094 -0.053 0.000 1.243 169 V CA 0.240 62.228 62.300 -0.520 0.000 1.058 169 V CB 0.675 32.302 31.823 -0.326 0.000 1.183 169 V HN 1.883 nan 8.190 nan 0.000 0.471 170 C N -0.890 118.441 119.300 0.052 0.000 2.413 170 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 170 C C 2.679 177.717 174.990 0.080 0.000 1.265 170 C CA 1.611 60.676 59.018 0.078 0.000 1.752 170 C CB -1.628 26.085 27.740 -0.045 0.000 1.998 170 C HN 1.071 nan 8.230 nan 0.000 0.489 171 R N 1.555 122.083 120.500 0.047 0.000 2.091 171 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 171 R C 1.840 178.119 176.300 -0.035 0.000 1.136 171 R CA 2.366 58.465 56.100 -0.001 0.000 0.959 171 R CB -0.515 29.779 30.300 -0.010 0.000 0.856 171 R HN 0.621 nan 8.270 nan 0.000 0.437 172 D N -0.332 120.145 120.400 0.127 0.000 2.149 172 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 172 D C 1.824 178.284 176.300 0.265 0.000 0.972 172 D CA 1.023 55.145 54.000 0.204 0.000 0.835 172 D CB -0.289 40.617 40.800 0.177 0.000 0.966 172 D HN 0.211 nan 8.370 nan 0.000 0.476 173 F N 1.970 121.982 119.950 0.102 0.000 2.134 173 F HA -0.091 4.436 4.527 0.000 0.000 0.299 173 F C 2.601 178.509 175.800 0.181 0.000 1.097 173 F CA 0.748 58.849 58.000 0.169 0.000 1.264 173 F CB -0.765 38.373 39.000 0.230 0.000 1.001 173 F HN -0.083 nan 8.300 nan 0.000 0.479 174 A N -0.623 122.405 122.820 0.346 0.000 1.873 174 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 174 A C 2.092 179.820 177.584 0.240 0.000 1.186 174 A CA 1.734 53.953 52.037 0.303 0.000 0.616 174 A CB -1.031 18.063 19.000 0.157 0.000 0.823 174 A HN 0.373 nan 8.150 nan 0.000 0.442 175 H N -0.927 118.312 119.070 0.282 0.000 2.352 175 H HA -0.121 4.435 4.556 0.000 0.000 0.299 175 H C 2.031 177.401 175.328 0.071 0.000 1.097 175 H CA 1.787 57.950 56.048 0.192 0.000 1.311 175 H CB -0.619 29.252 29.762 0.181 0.000 1.377 175 H HN 0.402 nan 8.280 nan 0.000 0.504 176 L N 0.569 121.899 121.223 0.178 0.000 2.056 176 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 176 L C 2.521 179.339 176.870 -0.086 0.000 1.078 176 L CA 1.882 56.762 54.840 0.067 0.000 0.749 176 L CB -1.042 41.056 42.059 0.065 0.000 0.901 176 L HN 0.273 nan 8.230 nan 0.000 0.433 177 G N -0.208 108.450 108.800 -0.237 0.000 2.440 177 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 177 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 177 G C 1.646 176.010 174.900 -0.894 0.000 1.154 177 G CA 1.276 45.938 45.100 -0.731 0.000 0.767 177 G HN 0.474 nan 8.290 nan 0.000 0.552 178 I N 1.327 121.504 120.570 -0.654 0.000 2.179 178 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 178 I C 3.306 179.376 176.117 -0.079 0.000 1.088 178 I CA 1.019 62.172 61.300 -0.244 0.000 1.357 178 I CB -0.241 37.805 38.000 0.077 0.000 1.051 178 I HN 0.238 nan 8.210 nan 0.000 0.409 179 A N 0.828 123.631 122.820 -0.028 0.000 1.908 179 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 179 A C 2.295 179.866 177.584 -0.021 0.000 1.181 179 A CA 1.520 53.566 52.037 0.016 0.000 0.627 179 A CB -0.872 18.163 19.000 0.058 0.000 0.818 179 A HN 0.398 nan 8.150 nan 0.000 0.445 180 L N -1.104 120.067 121.223 -0.086 0.000 2.093 180 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 180 L C 2.720 179.516 176.870 -0.124 0.000 1.085 180 L CA 0.986 55.760 54.840 -0.110 0.000 0.755 180 L CB -0.675 41.266 42.059 -0.197 0.000 0.904 180 L HN 0.486 nan 8.230 nan 0.000 0.435 181 C N -0.039 119.173 119.300 -0.147 0.000 2.436 181 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 181 C C 2.940 177.928 174.990 -0.003 0.000 1.241 181 C CA 0.743 59.717 59.018 -0.074 0.000 1.721 181 C CB -0.907 26.826 27.740 -0.011 0.000 2.043 181 C HN 0.439 nan 8.230 nan 0.000 0.472 182 R N 0.969 121.483 120.500 0.024 0.000 2.105 182 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 182 R C 2.291 178.594 176.300 0.005 0.000 1.135 182 R CA 1.502 57.622 56.100 0.034 0.000 0.967 182 R CB -0.500 29.834 30.300 0.058 0.000 0.861 182 R HN 0.567 nan 8.270 nan 0.000 0.442 183 A N 0.912 123.738 122.820 0.009 0.000 2.070 183 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 183 A C 1.771 179.374 177.584 0.032 0.000 1.159 183 A CA 1.062 53.110 52.037 0.019 0.000 0.656 183 A CB -0.204 18.817 19.000 0.035 0.000 0.800 183 A HN 0.205 nan 8.150 nan 0.000 0.453 184 L N -0.668 120.573 121.223 0.029 0.000 2.741 184 L HA 0.143 4.483 4.340 -0.000 0.000 0.237 184 L C 0.414 177.304 176.870 0.034 0.000 1.178 184 L CA 0.102 54.973 54.840 0.052 0.000 0.973 184 L CB -0.034 42.053 42.059 0.046 0.000 1.255 184 L HN 0.261 nan 8.230 nan 0.000 0.498 185 S N 0.577 116.283 115.700 0.010 0.000 3.698 185 S HA -0.157 4.313 4.470 -0.000 0.000 0.338 185 S C 0.117 174.733 174.600 0.026 0.000 1.089 185 S CA 0.537 58.736 58.200 -0.003 0.000 0.991 185 S CB -1.645 61.551 63.200 -0.006 0.000 0.909 185 S HN 0.362 nan 8.310 nan 0.000 0.485 186 I N 1.616 122.213 120.570 0.045 0.000 2.362 186 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 186 I C -2.382 173.818 176.117 0.137 0.000 0.994 186 I CA -2.541 58.807 61.300 0.080 0.000 1.158 186 I CB 1.763 39.801 38.000 0.064 0.000 1.315 186 I HN -0.138 nan 8.210 nan 0.000 0.451 187 P HA 0.257 nan 4.420 nan 0.000 0.271 187 P C -0.954 176.606 177.300 0.434 0.000 1.216 187 P CA -0.114 63.161 63.100 0.292 0.000 0.771 187 P CB 0.939 32.773 31.700 0.224 0.000 0.864 188 A N 3.063 126.213 122.820 0.550 0.000 2.572 188 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 188 A C -0.840 177.044 177.584 0.501 0.000 1.072 188 A CA -0.694 51.705 52.037 0.603 0.000 0.691 188 A CB 1.733 20.982 19.000 0.415 0.000 1.291 188 A HN 0.657 nan 8.150 nan 0.000 0.404 189 R N 0.232 120.942 120.500 0.350 0.000 2.774 189 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 189 R C -1.757 174.723 176.300 0.300 0.000 1.000 189 R CA -0.698 55.471 56.100 0.114 0.000 0.906 189 R CB 1.072 30.927 30.300 -0.741 0.000 1.227 189 R HN 0.693 nan 8.270 nan 0.000 0.468 190 Y N 1.567 121.976 120.300 0.182 0.000 2.299 190 Y HA 0.454 5.004 4.550 -0.000 0.000 0.326 190 Y C -1.197 174.812 175.900 0.182 0.000 1.164 190 Y CA -0.483 57.755 58.100 0.230 0.000 1.234 190 Y CB 1.012 39.612 38.460 0.233 0.000 1.219 190 Y HN 0.580 nan 8.280 nan 0.000 0.497 191 F N 5.822 125.578 119.950 -0.322 0.000 2.539 191 F HA 0.539 5.066 4.527 -0.000 0.000 0.318 191 F C -0.910 174.638 175.800 -0.420 0.000 1.135 191 F CA -0.424 57.420 58.000 -0.259 0.000 0.915 191 F CB 1.335 40.251 39.000 -0.141 0.000 1.176 191 F HN 0.569 nan 8.300 nan 0.000 0.440 192 T N 2.102 116.315 114.554 -0.569 0.000 2.912 192 T HA 0.979 5.329 4.350 -0.000 0.000 0.288 192 T C -0.342 174.038 174.700 -0.534 0.000 1.030 192 T CA -0.486 61.376 62.100 -0.397 0.000 1.020 192 T CB 1.751 70.454 68.868 -0.275 0.000 1.056 192 T HN 1.131 nan 8.240 nan 0.000 0.480 193 G N 0.112 108.797 108.800 -0.192 0.000 2.495 193 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 193 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 193 G C -2.090 172.788 174.900 -0.036 0.000 1.397 193 G CA -1.028 43.997 45.100 -0.126 0.000 0.790 193 G HN 0.689 nan 8.290 nan 0.000 0.486 194 Y N 0.154 120.479 120.300 0.040 0.000 2.299 194 Y HA 0.563 5.113 4.550 0.000 0.000 0.326 194 Y C 0.789 176.649 175.900 -0.066 0.000 1.164 194 Y CA 0.439 58.547 58.100 0.012 0.000 1.234 194 Y CB 1.997 40.437 38.460 -0.033 0.000 1.219 194 Y HN 0.719 nan 8.280 nan 0.000 0.497 195 A N 4.072 126.928 122.820 0.060 0.000 2.375 195 A HA 0.458 4.778 4.320 -0.000 0.000 0.291 195 A C -1.429 176.131 177.584 -0.040 0.000 1.160 195 A CA -0.609 51.395 52.037 -0.055 0.000 0.747 195 A CB 0.132 19.032 19.000 -0.167 0.000 1.170 195 A HN 0.602 nan 8.150 nan 0.000 0.458 196 F N 3.424 123.238 119.950 -0.226 0.000 2.484 196 F HA 0.433 4.960 4.527 -0.000 0.000 0.360 196 F C 1.236 176.931 175.800 -0.175 0.000 1.101 196 F CA 1.226 59.106 58.000 -0.201 0.000 1.251 196 F CB 0.584 39.440 39.000 -0.241 0.000 1.132 196 F HN 1.395 nan 8.300 nan 0.000 0.570 197 K N 3.339 123.252 120.400 -0.812 0.000 3.512 197 K HA -0.245 4.075 4.320 -0.000 0.000 0.309 197 K C -0.275 176.133 176.600 -0.319 0.000 1.350 197 K CA 1.106 56.983 56.287 -0.683 0.000 0.960 197 K CB -2.914 29.155 32.500 -0.719 0.000 1.290 197 K HN 0.892 nan 8.250 nan 0.000 0.454 198 L N 2.167 123.241 121.223 -0.249 0.000 2.361 198 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 198 L C 0.129 176.910 176.870 -0.149 0.000 1.113 198 L CA -0.163 54.557 54.840 -0.200 0.000 0.849 198 L CB 0.924 42.857 42.059 -0.211 0.000 1.155 198 L HN 0.450 nan 8.230 nan 0.000 0.452 199 N N 6.283 124.902 118.700 -0.134 0.000 2.399 199 N HA 0.472 5.212 4.740 -0.000 0.000 0.284 199 N C -2.606 172.848 175.510 -0.093 0.000 1.025 199 N CA -1.196 51.792 53.050 -0.103 0.000 0.885 199 N CB 1.772 40.203 38.487 -0.095 0.000 1.339 199 N HN 0.533 nan 8.380 nan 0.000 0.487 200 P HA 0.383 nan 4.420 nan 0.000 0.274 200 P C -2.847 174.408 177.300 -0.075 0.000 1.231 200 P CA -1.087 61.973 63.100 -0.066 0.000 0.790 200 P CB -0.030 31.638 31.700 -0.053 0.000 0.951 201 P HA 0.269 nan 4.420 nan 0.000 0.271 201 P C -0.451 176.778 177.300 -0.118 0.000 1.220 201 P CA 0.536 63.582 63.100 -0.090 0.000 0.768 201 P CB 0.455 32.114 31.700 -0.067 0.000 0.848 202 D N 1.302 121.622 120.400 -0.133 0.000 2.692 202 D HA 0.317 4.957 4.640 -0.000 0.000 0.290 202 D C -1.028 175.149 176.300 -0.205 0.000 1.281 202 D CA -0.550 53.350 54.000 -0.167 0.000 0.804 202 D CB 0.779 41.563 40.800 -0.027 0.000 1.331 202 D HN -0.041 nan 8.370 nan 0.000 0.432 203 F N 1.088 120.996 119.950 -0.069 0.000 2.506 203 F HA 0.313 4.840 4.527 -0.000 0.000 0.351 203 F C 0.873 176.677 175.800 0.005 0.000 1.136 203 F CA 0.295 58.215 58.000 -0.133 0.000 1.298 203 F CB 0.450 39.346 39.000 -0.175 0.000 1.145 203 F HN 0.223 nan 8.300 nan 0.000 0.593 204 H N 0.585 119.706 119.070 0.085 0.000 2.679 204 H HA 0.782 5.338 4.556 0.000 0.000 0.367 204 H C -1.376 173.970 175.328 0.030 0.000 1.162 204 H CA -0.869 55.210 56.048 0.052 0.000 1.181 204 H CB 1.623 31.404 29.762 0.032 0.000 1.693 204 H HN 0.709 nan 8.280 nan 0.000 0.538 205 A N 2.311 124.837 122.820 -0.490 0.000 2.414 205 A HA 0.689 5.009 4.320 -0.000 0.000 0.306 205 A C -0.577 176.736 177.584 -0.452 0.000 1.054 205 A CA 0.058 51.842 52.037 -0.423 0.000 0.724 205 A CB 0.147 18.912 19.000 -0.392 0.000 1.267 205 A HN 1.044 nan 8.150 nan 0.000 0.418 206 C N -0.540 118.630 119.300 -0.216 0.000 3.174 206 C HA 0.992 5.452 4.460 -0.000 0.000 0.367 206 C C -0.821 174.265 174.990 0.160 0.000 3.462 206 C CA -0.545 58.474 59.018 0.002 0.000 1.281 206 C CB 0.344 28.074 27.740 -0.017 0.000 3.899 206 C HN 1.637 nan 8.230 nan 0.000 0.452 207 F N -0.401 119.596 119.950 0.077 0.000 2.643 207 F HA 0.888 5.415 4.527 0.000 0.000 0.314 207 F C -1.015 174.925 175.800 0.232 0.000 1.096 207 F CA -0.745 57.354 58.000 0.166 0.000 0.953 207 F CB 1.180 40.315 39.000 0.225 0.000 1.345 207 F HN 0.712 nan 8.300 nan 0.000 0.468 208 E N 1.032 121.455 120.200 0.372 0.000 2.266 208 E HA 0.719 5.069 4.350 -0.000 0.000 0.268 208 E C -1.393 175.651 176.600 0.739 0.000 0.879 208 E CA -1.471 55.171 56.400 0.404 0.000 0.762 208 E CB 2.363 32.274 29.700 0.352 0.000 1.199 208 E HN 0.910 nan 8.360 nan 0.000 0.422 209 A N 2.092 125.348 122.820 0.727 0.000 2.350 209 A HA 0.422 4.742 4.320 -0.000 0.000 0.324 209 A C -1.721 176.097 177.584 0.390 0.000 1.118 209 A CA -0.531 51.877 52.037 0.617 0.000 0.783 209 A CB 0.654 19.919 19.000 0.442 0.000 1.236 209 A HN 0.673 nan 8.150 nan 0.000 0.457 210 Y N 2.660 122.886 120.300 -0.123 0.000 2.477 210 Y HA 0.589 5.139 4.550 -0.000 0.000 0.349 210 Y C -0.601 175.172 175.900 -0.212 0.000 0.977 210 Y CA -0.376 57.379 58.100 -0.576 0.000 1.214 210 Y CB 0.269 38.090 38.460 -1.066 0.000 1.124 210 Y HN 0.463 nan 8.280 nan 0.000 0.521 211 I N 5.026 125.357 120.570 -0.399 0.000 2.447 211 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 211 I C 0.747 176.657 176.117 -0.345 0.000 1.023 211 I CA -0.923 60.249 61.300 -0.213 0.000 1.083 211 I CB 1.862 39.877 38.000 0.026 0.000 1.245 211 I HN 0.814 nan 8.210 nan 0.000 0.434 212 G N 4.217 112.850 108.800 -0.278 0.000 2.341 212 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.292 212 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.292 212 G C 0.965 175.658 174.900 -0.344 0.000 1.021 212 G CA 0.740 45.704 45.100 -0.227 0.000 0.905 212 G HN 1.610 nan 8.290 nan 0.000 0.508 213 G N -1.998 106.388 108.800 -0.690 0.000 2.157 213 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 213 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 213 G C -0.065 174.410 174.900 -0.709 0.000 0.982 213 G CA 0.503 45.213 45.100 -0.650 0.000 0.650 213 G HN 1.318 nan 8.290 nan 0.000 0.527 214 N N -0.999 117.204 118.700 -0.829 0.000 2.238 214 N HA 0.554 5.294 4.740 -0.000 0.000 0.302 214 N C -0.829 174.445 175.510 -0.392 0.000 1.072 214 N CA -0.764 52.029 53.050 -0.427 0.000 0.792 214 N CB 1.011 39.358 38.487 -0.233 0.000 1.425 214 N HN 0.269 nan 8.380 nan 0.000 0.478 215 W N 2.708 124.036 121.300 0.046 0.000 2.485 215 W HA 0.312 4.972 4.660 -0.000 0.000 0.315 215 W C -0.368 176.171 176.519 0.032 0.000 1.304 215 W CA -0.486 56.939 57.345 0.134 0.000 1.345 215 W CB 0.348 29.917 29.460 0.181 0.000 1.368 215 W HN 0.149 nan 8.180 nan 0.000 0.497 216 I N 5.638 126.364 120.570 0.260 0.000 2.336 216 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 216 I C 0.139 176.252 176.117 -0.006 0.000 0.991 216 I CA -1.570 59.770 61.300 0.066 0.000 1.227 216 I CB 0.861 38.924 38.000 0.105 0.000 1.366 216 I HN 0.290 nan 8.210 nan 0.000 0.466 217 I N 6.735 127.161 120.570 -0.239 0.000 2.575 217 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 217 I C -0.977 174.787 176.117 -0.589 0.000 1.085 217 I CA 0.533 61.630 61.300 -0.339 0.000 1.403 217 I CB 0.352 38.106 38.000 -0.410 0.000 1.409 217 I HN 0.289 nan 8.210 nan 0.000 0.557 218 F N 4.833 124.539 119.950 -0.407 0.000 2.613 218 F HA 0.425 4.952 4.527 0.000 0.000 0.310 218 F C -0.767 174.826 175.800 -0.345 0.000 1.085 218 F CA -0.817 56.962 58.000 -0.369 0.000 0.945 218 F CB 1.744 40.306 39.000 -0.730 0.000 1.298 218 F HN 0.282 nan 8.300 nan 0.000 0.455 219 D N 1.086 121.575 120.400 0.148 0.000 2.478 219 D HA 0.440 5.080 4.640 -0.000 0.000 0.240 219 D C 0.028 176.546 176.300 0.364 0.000 1.364 219 D CA -0.291 53.848 54.000 0.231 0.000 0.987 219 D CB 1.767 42.670 40.800 0.173 0.000 1.328 219 D HN 0.581 nan 8.370 nan 0.000 0.584 220 A N 2.456 125.585 122.820 0.516 0.000 2.168 220 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 220 A C 1.882 179.872 177.584 0.678 0.000 1.152 220 A CA 1.673 54.078 52.037 0.614 0.000 0.716 220 A CB -0.539 18.877 19.000 0.694 0.000 0.794 220 A HN 0.619 nan 8.150 nan 0.000 0.465 221 T N -3.566 111.239 114.554 0.419 0.000 2.995 221 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 221 T C 1.037 175.879 174.700 0.237 0.000 1.091 221 T CA 0.711 62.891 62.100 0.135 0.000 1.128 221 T CB -0.417 68.379 68.868 -0.121 0.000 0.891 221 T HN 0.557 nan 8.240 nan 0.000 0.492 222 R N -0.149 120.483 120.500 0.221 0.000 3.758 222 R HA -0.139 4.201 4.340 -0.000 0.000 0.299 222 R C 0.753 177.167 176.300 0.189 0.000 1.182 222 R CA 0.736 56.926 56.100 0.150 0.000 0.809 222 R CB -2.300 27.852 30.300 -0.246 0.000 1.249 222 R HN 0.463 nan 8.270 nan 0.000 0.497 223 L N -0.032 121.268 121.223 0.128 0.000 2.446 223 L HA 0.075 4.415 4.340 -0.000 0.000 0.219 223 L C 0.978 177.885 176.870 0.062 0.000 1.116 223 L CA 0.595 55.443 54.840 0.013 0.000 0.844 223 L CB 0.565 42.527 42.059 -0.162 0.000 0.970 223 L HN 0.157 nan 8.230 nan 0.000 0.457 224 V N -4.539 115.397 119.914 0.037 0.000 2.925 224 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 224 V C -2.828 172.917 176.094 -0.583 0.000 1.104 224 V CA -2.451 59.733 62.300 -0.195 0.000 0.954 224 V CB 1.561 33.159 31.823 -0.376 0.000 1.022 224 V HN -0.185 nan 8.190 nan 0.000 0.427 225 P HA 0.311 nan 4.420 nan 0.000 0.267 225 P C 0.938 177.926 177.300 -0.521 0.000 1.205 225 P CA -0.012 62.455 63.100 -1.055 0.000 0.765 225 P CB 0.793 32.249 31.700 -0.407 0.000 0.828 226 L N 2.111 123.009 121.223 -0.542 0.000 2.201 226 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 226 L C 1.912 178.621 176.870 -0.269 0.000 1.105 226 L CA 1.270 55.885 54.840 -0.375 0.000 0.775 226 L CB -0.759 41.011 42.059 -0.481 0.000 0.913 226 L HN 0.457 nan 8.230 nan 0.000 0.440 227 N N 0.161 118.685 118.700 -0.295 0.000 2.461 227 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 227 N C 1.327 176.998 175.510 0.269 0.000 1.134 227 N CA 0.950 53.831 53.050 -0.282 0.000 0.878 227 N CB -0.237 37.928 38.487 -0.537 0.000 0.972 227 N HN 0.168 nan 8.380 nan 0.000 0.456 228 G N 0.087 109.041 108.800 0.256 0.000 3.284 228 G HA2 0.277 4.237 3.960 -0.000 0.000 0.236 228 G HA3 0.277 4.237 3.960 -0.000 0.000 0.236 228 G C 0.047 174.824 174.900 -0.205 0.000 1.158 228 G CA -0.397 44.844 45.100 0.235 0.000 0.774 228 G HN 0.200 nan 8.290 nan 0.000 0.545 229 L N 1.098 122.246 121.223 -0.125 0.000 2.312 229 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 229 L C -0.474 176.169 176.870 -0.379 0.000 1.070 229 L CA -0.751 53.977 54.840 -0.187 0.000 0.805 229 L CB 2.168 44.198 42.059 -0.048 0.000 1.174 229 L HN -0.215 nan 8.230 nan 0.000 0.434 230 V N 3.485 123.239 119.914 -0.267 0.000 2.378 230 V HA 0.231 4.351 4.120 -0.000 0.000 0.288 230 V C 0.163 176.189 176.094 -0.113 0.000 1.016 230 V CA -0.881 61.287 62.300 -0.220 0.000 0.840 230 V CB 1.522 33.242 31.823 -0.171 0.000 0.994 230 V HN 0.622 nan 8.190 nan 0.000 0.431 231 K N 4.125 124.384 120.400 -0.235 0.000 2.379 231 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 231 K C 0.369 176.777 176.600 -0.321 0.000 1.044 231 K CA -0.121 55.899 56.287 -0.445 0.000 0.974 231 K CB 0.730 32.965 32.500 -0.441 0.000 0.962 231 K HN 0.629 nan 8.250 nan 0.000 0.474 232 I N 2.551 122.875 120.570 -0.409 0.000 2.499 232 I HA 0.079 4.249 4.170 -0.000 0.000 0.243 232 I C 0.597 176.482 176.117 -0.385 0.000 1.085 232 I CA 0.281 61.398 61.300 -0.305 0.000 1.422 232 I CB 0.325 38.139 38.000 -0.309 0.000 1.165 232 I HN 0.642 nan 8.210 nan 0.000 0.440 233 A N 0.073 122.606 122.820 -0.478 0.000 2.606 233 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 233 A C -0.534 176.824 177.584 -0.376 0.000 1.082 233 A CA -0.358 51.447 52.037 -0.386 0.000 0.685 233 A CB 1.184 19.991 19.000 -0.323 0.000 1.284 233 A HN 0.183 nan 8.150 nan 0.000 0.408 234 T N -1.326 113.089 114.554 -0.232 0.000 2.924 234 T HA 0.944 5.294 4.350 -0.000 0.000 0.291 234 T C 0.107 174.826 174.700 0.032 0.000 1.045 234 T CA -0.162 61.867 62.100 -0.119 0.000 1.015 234 T CB 1.874 70.612 68.868 -0.215 0.000 1.103 234 T HN 2.296 nan 8.240 nan 0.000 0.496 235 G N 0.171 109.074 108.800 0.170 0.000 2.489 235 G HA2 0.386 4.346 3.960 -0.000 0.000 0.305 235 G HA3 0.386 4.346 3.960 -0.000 0.000 0.305 235 G C -0.015 175.173 174.900 0.480 0.000 1.311 235 G CA -0.922 44.375 45.100 0.328 0.000 0.813 235 G HN 0.635 nan 8.290 nan 0.000 0.480 236 R N -0.209 120.581 120.500 0.482 0.000 2.092 236 R HA 0.168 4.508 4.340 -0.000 0.000 0.231 236 R C 0.439 176.948 176.300 0.347 0.000 1.119 236 R CA 1.993 58.368 56.100 0.458 0.000 0.970 236 R CB -0.142 30.306 30.300 0.246 0.000 0.864 236 R HN 0.737 nan 8.270 nan 0.000 0.440 237 D N -3.764 116.768 120.400 0.220 0.000 2.879 237 D HA 0.104 4.744 4.640 -0.000 0.000 0.346 237 D C -0.130 175.992 176.300 -0.295 0.000 1.390 237 D CA -0.124 53.888 54.000 0.020 0.000 0.838 237 D CB -0.073 40.791 40.800 0.107 0.000 1.416 237 D HN -0.152 nan 8.370 nan 0.000 0.493 238 A N -0.188 122.360 122.820 -0.452 0.000 2.070 238 A HA 0.259 4.579 4.320 -0.000 0.000 0.220 238 A C 2.095 179.692 177.584 0.021 0.000 1.159 238 A CA 2.357 54.144 52.037 -0.416 0.000 0.656 238 A CB -1.260 17.531 19.000 -0.348 0.000 0.800 238 A HN 0.872 nan 8.150 nan 0.000 0.453 239 A N -0.008 122.948 122.820 0.228 0.000 1.978 239 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 239 A C 1.468 179.176 177.584 0.207 0.000 1.170 239 A CA 1.797 53.978 52.037 0.241 0.000 0.636 239 A CB -0.326 18.776 19.000 0.170 0.000 0.810 239 A HN 0.444 nan 8.150 nan 0.000 0.448 240 D N -1.347 119.182 120.400 0.214 0.000 2.349 240 D HA 0.377 5.017 4.640 -0.000 0.000 0.214 240 D C 0.628 177.110 176.300 0.304 0.000 1.063 240 D CA 0.963 55.155 54.000 0.319 0.000 0.847 240 D CB 0.512 41.501 40.800 0.315 0.000 0.933 240 D HN 0.396 nan 8.370 nan 0.000 0.513 241 A N 0.212 123.167 122.820 0.224 0.000 2.958 241 A HA 0.571 4.891 4.320 -0.000 0.000 0.214 241 A C 0.320 177.990 177.584 0.144 0.000 0.902 241 A CA -0.374 51.770 52.037 0.178 0.000 1.136 241 A CB 0.008 19.137 19.000 0.214 0.000 1.250 241 A HN 0.056 nan 8.150 nan 0.000 0.497 242 A N -0.199 122.719 122.820 0.163 0.000 2.407 242 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 242 A C 1.444 179.073 177.584 0.076 0.000 1.082 242 A CA 0.282 52.379 52.037 0.100 0.000 0.785 242 A CB 0.226 19.278 19.000 0.086 0.000 1.020 242 A HN 0.884 nan 8.150 nan 0.000 0.489 243 V N 1.352 121.273 119.914 0.011 0.000 2.295 243 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 243 V C 1.295 177.512 176.094 0.204 0.000 1.049 243 V CA 2.208 64.485 62.300 -0.038 0.000 1.024 243 V CB -1.210 30.558 31.823 -0.092 0.000 0.648 243 V HN 1.197 nan 8.190 nan 0.000 0.447 244 A N -0.822 122.125 122.820 0.212 0.000 2.429 244 A HA 0.663 4.983 4.320 -0.000 0.000 0.289 244 A C -0.471 177.124 177.584 0.019 0.000 1.043 244 A CA -0.294 51.857 52.037 0.190 0.000 0.722 244 A CB 1.539 20.801 19.000 0.436 0.000 1.243 244 A HN 0.131 nan 8.150 nan 0.000 0.415 245 S N 2.644 118.290 115.700 -0.091 0.000 2.429 245 S HA 0.587 5.057 4.470 -0.000 0.000 0.302 245 S C -0.185 174.156 174.600 -0.433 0.000 1.115 245 S CA -0.469 57.582 58.200 -0.248 0.000 1.095 245 S CB 0.490 63.580 63.200 -0.183 0.000 0.987 245 S HN 0.512 nan 8.310 nan 0.000 0.474 246 I N 3.560 123.782 120.570 -0.580 0.000 2.339 246 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 246 I C -0.949 174.728 176.117 -0.733 0.000 0.994 246 I CA -0.775 60.135 61.300 -0.651 0.000 1.191 246 I CB 0.340 38.057 38.000 -0.472 0.000 1.343 246 I HN 0.496 nan 8.210 nan 0.000 0.458 247 F N 4.979 124.707 119.950 -0.370 0.000 2.311 247 F HA 0.688 5.215 4.527 -0.000 0.000 0.371 247 F C 0.924 176.579 175.800 -0.242 0.000 1.083 247 F CA -0.160 57.695 58.000 -0.241 0.000 1.113 247 F CB 1.256 40.142 39.000 -0.191 0.000 1.349 247 F HN 0.750 nan 8.300 nan 0.000 0.470 248 G N 2.408 111.155 108.800 -0.089 0.000 2.247 248 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.229 248 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.229 248 G C -1.674 173.171 174.900 -0.092 0.000 1.345 248 G CA -1.071 43.980 45.100 -0.082 0.000 1.100 248 G HN 0.275 nan 8.290 nan 0.000 0.473 249 N N 1.351 120.016 118.700 -0.057 0.000 2.576 249 N HA 0.662 5.402 4.740 -0.000 0.000 0.269 249 N C -0.496 175.035 175.510 0.035 0.000 1.058 249 N CA 0.463 53.504 53.050 -0.014 0.000 0.860 249 N CB 1.486 39.982 38.487 0.015 0.000 1.249 249 N HN 1.212 nan 8.380 nan 0.000 0.525 250 A N 0.964 123.811 122.820 0.045 0.000 2.549 250 A HA 0.801 5.121 4.320 -0.000 0.000 0.297 250 A C -0.713 177.025 177.584 0.256 0.000 1.061 250 A CA -0.628 51.526 52.037 0.196 0.000 0.690 250 A CB 1.258 20.444 19.000 0.310 0.000 1.287 250 A HN 0.421 nan 8.150 nan 0.000 0.402 251 S N 0.342 116.243 115.700 0.336 0.000 2.536 251 S HA 0.743 5.213 4.470 -0.000 0.000 0.287 251 S C -0.150 174.640 174.600 0.318 0.000 1.101 251 S CA -0.474 57.909 58.200 0.305 0.000 0.950 251 S CB 1.610 64.906 63.200 0.160 0.000 1.056 251 S HN 1.258 nan 8.310 nan 0.000 0.481 252 S N 0.717 116.520 115.700 0.171 0.000 2.576 252 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 252 S C 1.184 175.713 174.600 -0.118 0.000 1.339 252 S CA 0.251 58.312 58.200 -0.231 0.000 1.039 252 S CB 0.320 63.367 63.200 -0.256 0.000 0.902 252 S HN 1.002 nan 8.310 nan 0.000 0.516 253 T N 1.261 115.708 114.554 -0.177 0.000 2.964 253 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 253 T C 0.427 175.075 174.700 -0.087 0.000 0.982 253 T CA -0.291 61.757 62.100 -0.088 0.000 0.959 253 T CB -0.175 68.660 68.868 -0.055 0.000 1.141 253 T HN 0.522 nan 8.240 nan 0.000 0.494 257 V N 1.613 121.462 119.914 -0.109 0.000 2.623 257 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 257 V C -0.117 175.953 176.094 -0.040 0.000 1.054 257 V CA -0.571 61.606 62.300 -0.205 0.000 0.882 257 V CB 1.530 32.971 31.823 -0.635 0.000 1.002 257 V HN 0.922 nan 8.190 nan 0.000 0.424 258 E N 1.017 121.267 120.200 0.084 0.000 2.367 258 E HA 0.784 5.134 4.350 -0.000 0.000 0.273 258 E C -1.160 175.515 176.600 0.124 0.000 0.903 258 E CA -0.418 56.041 56.400 0.097 0.000 0.764 258 E CB 2.128 31.891 29.700 0.104 0.000 1.252 258 E HN 1.133 nan 8.360 nan 0.000 0.446 259 C N 1.187 120.560 119.300 0.122 0.000 2.608 259 C HA 0.960 5.420 4.460 -0.000 0.000 0.325 259 C C -0.835 174.293 174.990 0.229 0.000 1.147 259 C CA 0.438 59.531 59.018 0.124 0.000 1.359 259 C CB -0.116 27.693 27.740 0.116 0.000 1.912 259 C HN 1.483 nan 8.230 nan 0.000 0.466 260 A N 3.826 126.720 122.820 0.123 0.000 2.386 260 A HA 0.791 5.111 4.320 -0.000 0.000 0.311 260 A C -0.337 177.062 177.584 -0.308 0.000 1.068 260 A CA -0.204 51.834 52.037 0.002 0.000 0.743 260 A CB 1.586 20.591 19.000 0.009 0.000 1.258 260 A HN 1.384 nan 8.150 nan 0.000 0.429 261 S N 1.336 116.410 115.700 -1.044 0.000 2.523 261 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 261 S C 0.440 174.721 174.600 -0.531 0.000 1.281 261 S CA -0.471 57.123 58.200 -1.012 0.000 1.050 261 S CB -0.121 62.208 63.200 -1.452 0.000 0.937 261 S HN 0.569 nan 8.310 nan 0.000 0.492 262 L N 3.086 124.037 121.223 -0.454 0.000 2.693 262 L HA 0.337 4.677 4.340 -0.000 0.000 0.235 262 L C 0.169 176.912 176.870 -0.211 0.000 1.127 262 L CA -0.253 54.430 54.840 -0.262 0.000 0.914 262 L CB 0.011 41.949 42.059 -0.201 0.000 1.193 262 L HN 0.512 nan 8.230 nan 0.000 0.502 263 D N 0.093 120.347 120.400 -0.243 0.000 2.339 263 D HA -0.022 4.618 4.640 -0.000 0.000 0.245 263 D C 1.323 177.584 176.300 -0.065 0.000 1.115 263 D CA 0.206 54.124 54.000 -0.137 0.000 0.917 263 D CB 1.949 42.680 40.800 -0.116 0.000 1.192 263 D HN -0.126 nan 8.370 nan 0.000 0.428 264 T N -0.762 113.769 114.554 -0.039 0.000 2.833 264 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 264 T C 0.345 175.055 174.700 0.017 0.000 1.054 264 T CA 1.802 63.894 62.100 -0.014 0.000 1.135 264 T CB -0.250 68.610 68.868 -0.014 0.000 0.869 264 T HN 0.547 nan 8.240 nan 0.000 0.466 265 D N 0.027 120.445 120.400 0.031 0.000 2.386 265 D HA 0.471 5.111 4.640 -0.000 0.000 0.247 265 D C -1.126 175.240 176.300 0.109 0.000 1.336 265 D CA -0.710 53.329 54.000 0.065 0.000 0.976 265 D CB 0.040 40.860 40.800 0.034 0.000 1.257 265 D HN 0.343 nan 8.370 nan 0.000 0.570 266 F N 2.332 122.297 119.950 0.025 0.000 2.424 266 F HA 0.548 5.075 4.527 -0.000 0.000 0.356 266 F C 0.607 176.475 175.800 0.113 0.000 1.110 266 F CA -0.207 57.835 58.000 0.070 0.000 1.161 266 F CB 2.105 41.178 39.000 0.122 0.000 1.115 266 F HN 0.274 nan 8.300 nan 0.000 0.507 267 T N 8.689 122.922 114.554 -0.536 0.000 2.809 267 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 267 T C -2.677 171.620 174.700 -0.671 0.000 1.015 267 T CA -2.165 59.693 62.100 -0.404 0.000 0.954 267 T CB 0.430 69.205 68.868 -0.155 0.000 0.950 267 T HN 0.413 nan 8.240 nan 0.000 0.450 268 P HA 0.172 nan 4.420 nan 0.000 0.268 268 P C -0.949 176.181 177.300 -0.283 0.000 1.204 268 P CA -0.248 62.624 63.100 -0.380 0.000 0.768 268 P CB 0.236 31.953 31.700 0.029 0.000 0.842 269 F N 3.992 123.620 119.950 -0.536 0.000 2.415 269 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 269 F C -0.960 174.462 175.800 -0.631 0.000 1.119 269 F CA -0.110 57.631 58.000 -0.430 0.000 1.069 269 F CB 0.807 39.565 39.000 -0.404 0.000 1.124 269 F HN 0.299 nan 8.300 nan 0.000 0.472 270 W N 5.244 126.144 121.300 -0.667 0.000 2.915 270 W HA 0.428 5.088 4.660 -0.000 0.000 0.337 270 W C -1.364 174.815 176.519 -0.568 0.000 1.102 270 W CA -0.798 56.265 57.345 -0.470 0.000 1.224 270 W CB 0.976 30.276 29.460 -0.268 0.000 1.416 270 W HN 0.269 nan 8.180 nan 0.000 0.503 271 Y N 2.093 122.394 120.300 0.001 0.000 2.379 271 Y HA 0.235 4.785 4.550 0.000 0.000 0.337 271 Y C 0.441 176.345 175.900 0.006 0.000 1.238 271 Y CA -0.426 57.674 58.100 -0.000 0.000 1.405 271 Y CB 0.517 39.065 38.460 0.147 0.000 1.310 271 Y HN 0.238 nan 8.280 nan 0.000 0.569 272 D N 0.147 120.666 120.400 0.198 0.000 2.787 272 D HA 0.315 4.955 4.640 -0.000 0.000 0.246 272 D C 0.586 176.959 176.300 0.122 0.000 1.150 272 D CA -0.296 53.767 54.000 0.105 0.000 0.864 272 D CB 1.447 42.268 40.800 0.036 0.000 1.481 272 D HN 0.485 nan 8.370 nan 0.000 0.509 273 K N 2.705 123.165 120.400 0.100 0.000 2.160 273 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 273 K C 1.207 177.864 176.600 0.095 0.000 1.047 273 K CA 1.727 58.073 56.287 0.098 0.000 0.930 273 K CB -0.916 31.630 32.500 0.076 0.000 0.720 273 K HN 0.640 nan 8.250 nan 0.000 0.450 274 N N 0.017 118.759 118.700 0.070 0.000 2.336 274 N HA 0.033 4.773 4.740 -0.000 0.000 0.189 274 N C -0.428 175.112 175.510 0.050 0.000 1.113 274 N CA 0.210 53.292 53.050 0.054 0.000 0.858 274 N CB 0.696 39.202 38.487 0.033 0.000 0.970 274 N HN 0.251 nan 8.380 nan 0.000 0.471 275 S N 1.087 116.825 115.700 0.064 0.000 2.520 275 S HA 0.393 4.863 4.470 -0.000 0.000 0.324 275 S C 0.432 175.052 174.600 0.033 0.000 1.069 275 S CA -0.524 57.701 58.200 0.042 0.000 1.121 275 S CB 0.687 63.909 63.200 0.037 0.000 0.971 275 S HN 0.130 nan 8.310 nan 0.000 0.463 276 L N 4.893 126.105 121.223 -0.019 0.000 2.480 276 L HA 0.321 4.661 4.340 -0.000 0.000 0.243 276 L C 0.093 176.767 176.870 -0.327 0.000 1.315 276 L CA 0.141 54.898 54.840 -0.139 0.000 1.231 276 L CB -0.631 41.406 42.059 -0.037 0.000 1.444 276 L HN 0.358 nan 8.230 nan 0.000 0.409 277 K N 0.779 120.935 120.400 -0.407 0.000 2.427 277 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 277 K C -0.124 176.241 176.600 -0.393 0.000 0.931 277 K CA -0.625 55.499 56.287 -0.271 0.000 0.793 277 K CB 2.723 35.252 32.500 0.047 0.000 1.211 277 K HN 0.297 nan 8.250 nan 0.000 0.426 278 G N 1.917 110.528 108.800 -0.314 0.000 2.461 278 G HA2 0.515 4.475 3.960 -0.000 0.000 0.323 278 G HA3 0.515 4.475 3.960 -0.000 0.000 0.323 278 G C -1.404 173.450 174.900 -0.077 0.000 1.229 278 G CA -0.699 44.296 45.100 -0.176 0.000 0.941 278 G HN 0.507 nan 8.290 nan 0.000 0.477 279 L N 1.931 123.109 121.223 -0.074 0.000 2.292 279 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 279 L C 0.194 176.801 176.870 -0.439 0.000 1.065 279 L CA -0.366 54.203 54.840 -0.453 0.000 0.806 279 L CB 1.620 43.153 42.059 -0.877 0.000 1.175 279 L HN 0.462 nan 8.230 nan 0.000 0.431 280 S N 4.291 119.748 115.700 -0.405 0.000 2.605 280 S HA 0.490 4.960 4.470 -0.000 0.000 0.308 280 S C -0.758 173.681 174.600 -0.269 0.000 1.113 280 S CA -0.612 57.422 58.200 -0.277 0.000 1.049 280 S CB 0.465 63.581 63.200 -0.141 0.000 1.001 280 S HN 0.404 nan 8.310 nan 0.000 0.480 281 F N 5.465 125.432 119.950 0.027 0.000 2.512 281 F HA 0.360 4.887 4.527 -0.000 0.000 0.350 281 F C 1.033 176.878 175.800 0.074 0.000 1.212 281 F CA 0.193 58.239 58.000 0.076 0.000 1.099 281 F CB -0.074 38.984 39.000 0.098 0.000 1.238 281 F HN 0.654 nan 8.300 nan 0.000 0.600 282 Q N 0.000 119.916 119.800 0.193 0.000 2.315 282 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 282 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 282 Q CB 0.000 28.771 28.738 0.056 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481