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 3n8h_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXIIADNIKQ FHSIRNSLIK QQKIGFVPTX GALHNGHISL IKKAKSENDV DATA SEQUENCE VIVSIFVNPT QFNNPNDYQT YPNQLQQDIQ ILASLDVDVL FNPSEKDIYP DATA SEQUENCE DGNLLRIEPK LEIANILEGK SRPGHFSGXL TVVLKLLQIT KPNNLYLGEK DATA SEQUENCE DYQQVXLIKQ LVKDFFINTK IIVCPTQRQP SGLPLSSRNK NLTSTDIEIA DATA SEQUENCE NKIYEILRQD DFSNLEELTN KINSTGAKLQ YIQKLNNRIF LAFYIGKVRL DATA SEQUENCE IDNFLKETGP SC 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.014 0.000 1.274 0 A CA 0.000 52.043 52.037 0.010 0.000 0.836 0 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 I N 5.054 125.666 120.570 0.070 0.000 2.355 3 I HA 0.623 4.820 4.170 0.044 0.000 0.288 3 I C 0.244 176.430 176.117 0.113 0.000 0.999 3 I CA -0.449 60.908 61.300 0.094 0.000 1.163 3 I CB 1.795 39.834 38.000 0.066 0.000 1.316 3 I HN 0.640 nan 8.210 nan 0.000 0.454 4 A N 4.341 127.273 122.820 0.187 0.000 2.273 4 A HA 0.339 4.686 4.320 0.044 0.000 0.320 4 A C 0.284 177.991 177.584 0.206 0.000 1.358 4 A CA -0.483 51.692 52.037 0.230 0.000 0.910 4 A CB 0.209 19.432 19.000 0.372 0.000 1.159 4 A HN 0.679 nan 8.150 nan 0.000 0.526 5 D N 1.202 121.669 120.400 0.111 0.000 2.363 5 D HA 0.023 4.689 4.640 0.044 0.000 0.220 5 D C 0.197 176.508 176.300 0.018 0.000 0.994 5 D CA 1.203 55.228 54.000 0.042 0.000 0.890 5 D CB 0.092 40.913 40.800 0.034 0.000 0.906 5 D HN 0.845 nan 8.370 nan 0.000 0.530 6 N N -2.230 116.526 118.700 0.093 0.000 3.046 6 N HA 0.145 4.911 4.740 0.044 0.000 0.243 6 N C 0.315 175.948 175.510 0.204 0.000 1.452 6 N CA -0.678 52.422 53.050 0.084 0.000 0.882 6 N CB 0.473 38.991 38.487 0.051 0.000 1.425 6 N HN -0.305 nan 8.380 nan 0.000 0.517 7 I N -0.126 120.524 120.570 0.133 0.000 2.179 7 I HA -0.192 4.005 4.170 0.044 0.000 0.242 7 I C 2.106 178.188 176.117 -0.060 0.000 1.088 7 I CA 1.162 62.471 61.300 0.015 0.000 1.357 7 I CB -0.432 37.524 38.000 -0.073 0.000 1.051 7 I HN 0.650 nan 8.210 nan 0.000 0.409 8 K N 0.885 121.329 120.400 0.073 0.000 2.034 8 K HA -0.264 4.083 4.320 0.044 0.000 0.214 8 K C 2.211 178.870 176.600 0.098 0.000 1.051 8 K CA 1.911 58.276 56.287 0.130 0.000 0.931 8 K CB -0.121 32.439 32.500 0.100 0.000 0.715 8 K HN 0.361 nan 8.250 nan 0.000 0.446 9 Q N -0.751 119.101 119.800 0.087 0.000 2.096 9 Q HA -0.199 4.168 4.340 0.044 0.000 0.204 9 Q C 2.034 178.059 176.000 0.042 0.000 0.982 9 Q CA 1.778 57.623 55.803 0.069 0.000 0.850 9 Q CB -0.249 28.542 28.738 0.090 0.000 0.901 9 Q HN 0.301 nan 8.270 nan 0.000 0.422 10 F N 1.052 120.948 119.950 -0.090 0.000 2.102 10 F HA -0.260 4.292 4.527 0.042 0.000 0.298 10 F C 2.272 177.937 175.800 -0.225 0.000 1.105 10 F CA 1.596 59.458 58.000 -0.229 0.000 1.239 10 F CB -0.109 38.567 39.000 -0.539 0.000 0.991 10 F HN 0.141 nan 8.300 nan 0.000 0.474 11 H N -0.239 118.848 119.070 0.028 0.000 2.319 11 H HA -0.152 4.431 4.556 0.044 0.000 0.297 11 H C 2.540 177.778 175.328 -0.150 0.000 1.097 11 H CA 1.680 57.695 56.048 -0.054 0.000 1.285 11 H CB -0.969 28.792 29.762 -0.003 0.000 1.368 11 H HN 0.254 nan 8.280 nan 0.000 0.495 12 S N 0.537 116.247 115.700 0.016 0.000 2.359 12 S HA -0.138 4.358 4.470 0.044 0.000 0.223 12 S C 2.493 177.014 174.600 -0.131 0.000 1.039 12 S CA 1.403 59.577 58.200 -0.044 0.000 1.042 12 S CB -0.391 62.795 63.200 -0.023 0.000 0.915 12 S HN 0.283 nan 8.310 nan 0.000 0.439 13 I N 1.045 121.480 120.570 -0.225 0.000 2.179 13 I HA -0.194 4.002 4.170 0.044 0.000 0.242 13 I C 2.701 178.597 176.117 -0.367 0.000 1.088 13 I CA 1.245 62.366 61.300 -0.299 0.000 1.357 13 I CB -0.276 37.487 38.000 -0.396 0.000 1.051 13 I HN 0.133 nan 8.210 nan 0.000 0.409 14 R N 1.584 121.758 120.500 -0.543 0.000 2.092 14 R HA -0.109 4.257 4.340 0.044 0.000 0.231 14 R C 1.811 177.991 176.300 -0.200 0.000 1.119 14 R CA 1.540 57.377 56.100 -0.439 0.000 0.970 14 R CB -0.611 29.396 30.300 -0.487 0.000 0.864 14 R HN 0.303 nan 8.270 nan 0.000 0.440 15 N N -0.203 118.410 118.700 -0.145 0.000 2.453 15 N HA -0.093 4.674 4.740 0.044 0.000 0.183 15 N C 1.046 176.507 175.510 -0.081 0.000 1.041 15 N CA 1.312 54.310 53.050 -0.087 0.000 0.900 15 N CB -0.064 38.386 38.487 -0.062 0.000 0.961 15 N HN 0.407 nan 8.380 nan 0.000 0.443 16 S N -0.502 115.138 115.700 -0.099 0.000 2.593 16 S HA 0.148 4.644 4.470 0.044 0.000 0.217 16 S C 0.641 175.199 174.600 -0.070 0.000 0.966 16 S CA -0.270 57.883 58.200 -0.077 0.000 0.914 16 S CB -0.203 62.950 63.200 -0.078 0.000 0.776 16 S HN 0.090 nan 8.310 nan 0.000 0.523 17 L N 3.075 124.251 121.223 -0.079 0.000 2.312 17 L HA 0.539 4.905 4.340 0.044 0.000 0.281 17 L C 0.431 177.275 176.870 -0.042 0.000 1.070 17 L CA -1.013 53.791 54.840 -0.060 0.000 0.805 17 L CB 1.097 43.114 42.059 -0.070 0.000 1.174 17 L HN 0.323 nan 8.230 nan 0.000 0.434 18 I N -0.240 120.312 120.570 -0.029 0.000 2.581 18 I HA 0.153 4.349 4.170 0.044 0.000 0.288 18 I C 1.170 177.278 176.117 -0.014 0.000 1.047 18 I CA -0.536 60.752 61.300 -0.021 0.000 1.374 18 I CB 0.991 38.981 38.000 -0.016 0.000 1.423 18 I HN 0.741 nan 8.210 nan 0.000 0.549 19 K N 3.504 123.897 120.400 -0.011 0.000 2.281 19 K HA -0.182 4.164 4.320 0.044 0.000 0.203 19 K C 1.671 178.272 176.600 0.001 0.000 1.046 19 K CA 1.803 58.087 56.287 -0.005 0.000 0.938 19 K CB 0.040 32.538 32.500 -0.004 0.000 0.737 19 K HN 0.816 nan 8.250 nan 0.000 0.458 20 Q N 0.386 120.186 119.800 -0.000 0.000 2.167 20 Q HA -0.130 4.237 4.340 0.044 0.000 0.202 20 Q C 0.082 176.087 176.000 0.008 0.000 0.970 20 Q CA 0.912 56.718 55.803 0.004 0.000 0.855 20 Q CB 0.013 28.752 28.738 0.002 0.000 0.911 20 Q HN 0.414 nan 8.270 nan 0.000 0.438 21 Q N 1.485 121.289 119.800 0.006 0.000 2.311 21 Q HA 0.107 4.473 4.340 0.044 0.000 0.272 21 Q C -0.763 175.250 176.000 0.022 0.000 1.012 21 Q CA 0.241 56.050 55.803 0.011 0.000 0.891 21 Q CB 0.611 29.352 28.738 0.004 0.000 1.201 21 Q HN -0.023 nan 8.270 nan 0.000 0.391 22 K N 2.774 123.194 120.400 0.033 0.000 2.379 22 K HA 0.221 4.567 4.320 0.044 0.000 0.284 22 K C -0.579 176.059 176.600 0.064 0.000 1.044 22 K CA 0.068 56.386 56.287 0.051 0.000 0.974 22 K CB 0.495 33.031 32.500 0.059 0.000 0.962 22 K HN 0.503 nan 8.250 nan 0.000 0.474 23 I N 2.443 123.059 120.570 0.077 0.000 2.362 23 I HA 0.254 4.451 4.170 0.044 0.000 0.289 23 I C 0.558 176.775 176.117 0.166 0.000 0.994 23 I CA -0.639 60.720 61.300 0.098 0.000 1.158 23 I CB 1.858 39.901 38.000 0.071 0.000 1.315 23 I HN 0.606 nan 8.210 nan 0.000 0.451 24 G N 5.698 114.625 108.800 0.213 0.000 2.400 24 G HA2 0.611 4.598 3.960 0.044 0.000 0.333 24 G HA3 0.611 4.598 3.960 0.044 0.000 0.333 24 G C -1.563 173.576 174.900 0.399 0.000 1.143 24 G CA -0.408 44.903 45.100 0.352 0.000 0.914 24 G HN 0.510 nan 8.290 nan 0.000 0.480 25 F N 2.242 122.357 119.950 0.275 0.000 2.529 25 F HA 0.606 5.158 4.527 0.041 0.000 0.320 25 F C -0.964 174.985 175.800 0.248 0.000 1.118 25 F CA -0.978 57.144 58.000 0.204 0.000 0.915 25 F CB 2.240 41.324 39.000 0.140 0.000 1.161 25 F HN 0.332 nan 8.300 nan 0.000 0.445 26 V N 6.775 126.540 119.914 -0.247 0.000 2.380 26 V HA 0.361 4.507 4.120 0.044 0.000 0.286 26 V C -2.389 173.319 176.094 -0.642 0.000 1.015 26 V CA -1.681 60.404 62.300 -0.357 0.000 0.834 26 V CB 1.197 32.984 31.823 -0.060 0.000 1.009 26 V HN 0.536 nan 8.190 nan 0.000 0.428 27 P HA 0.496 nan 4.420 nan 0.000 0.285 27 P C -0.283 176.952 177.300 -0.110 0.000 1.259 27 P CA 0.163 62.987 63.100 -0.460 0.000 0.794 27 P CB 1.644 33.130 31.700 -0.357 0.000 0.940 31 A N -0.854 121.946 122.820 -0.032 0.000 2.416 31 A HA -0.085 4.262 4.320 0.044 0.000 0.293 31 A C 0.331 177.905 177.584 -0.017 0.000 1.452 31 A CA 1.123 53.160 52.037 -0.001 0.000 0.738 31 A CB -2.135 16.882 19.000 0.028 0.000 1.123 31 A HN 1.420 nan 8.150 nan 0.000 0.389 32 L N 1.799 122.954 121.223 -0.113 0.000 2.380 32 L HA 0.615 4.982 4.340 0.044 0.000 0.273 32 L C 0.912 177.834 176.870 0.087 0.000 1.138 32 L CA -0.179 54.557 54.840 -0.174 0.000 0.832 32 L CB 0.565 42.509 42.059 -0.193 0.000 1.124 32 L HN 0.869 nan 8.230 nan 0.000 0.454 33 H N -0.196 119.130 119.070 0.427 0.000 3.043 33 H HA 0.412 4.994 4.556 0.043 0.000 0.302 33 H C 0.151 175.548 175.328 0.114 0.000 1.506 33 H CA -1.039 55.109 56.048 0.168 0.000 1.282 33 H CB 0.191 30.003 29.762 0.084 0.000 1.914 33 H HN 0.235 nan 8.280 nan 0.000 0.625 34 N N -0.468 118.412 118.700 0.301 0.000 2.381 34 N HA -0.058 4.709 4.740 0.044 0.000 0.182 34 N C 1.871 177.483 175.510 0.170 0.000 1.025 34 N CA 1.180 54.330 53.050 0.166 0.000 0.888 34 N CB -0.552 37.987 38.487 0.086 0.000 0.965 34 N HN 0.810 nan 8.380 nan 0.000 0.438 35 G N 0.217 109.212 108.800 0.324 0.000 2.453 35 G HA2 -0.252 3.734 3.960 0.044 0.000 0.215 35 G HA3 -0.252 3.734 3.960 0.044 0.000 0.215 35 G C 1.216 176.137 174.900 0.034 0.000 1.201 35 G CA 0.930 46.129 45.100 0.166 0.000 0.784 35 G HN 0.441 nan 8.290 nan 0.000 0.545 36 H N 0.232 119.287 119.070 -0.025 0.000 2.352 36 H HA 0.024 4.605 4.556 0.042 0.000 0.299 36 H C 2.575 177.878 175.328 -0.042 0.000 1.097 36 H CA 1.344 57.331 56.048 -0.102 0.000 1.311 36 H CB -0.088 29.533 29.762 -0.235 0.000 1.377 36 H HN 0.311 nan 8.280 nan 0.000 0.504 37 I N 0.431 121.066 120.570 0.108 0.000 2.286 37 I HA -0.270 3.927 4.170 0.044 0.000 0.248 37 I C 2.487 178.625 176.117 0.035 0.000 1.115 37 I CA 1.327 62.662 61.300 0.060 0.000 1.392 37 I CB -0.317 37.717 38.000 0.056 0.000 1.065 37 I HN 0.378 nan 8.210 nan 0.000 0.418 38 S N 1.062 116.788 115.700 0.043 0.000 2.399 38 S HA -0.153 4.344 4.470 0.044 0.000 0.231 38 S C 1.913 176.519 174.600 0.010 0.000 1.022 38 S CA 0.889 59.105 58.200 0.026 0.000 0.983 38 S CB -0.551 62.671 63.200 0.036 0.000 0.803 38 S HN 0.262 nan 8.310 nan 0.000 0.480 39 L N 1.190 122.427 121.223 0.023 0.000 2.072 39 L HA 0.243 4.610 4.340 0.044 0.000 0.205 39 L C 2.450 179.265 176.870 -0.092 0.000 1.079 39 L CA 1.261 56.108 54.840 0.013 0.000 0.752 39 L CB -0.678 41.421 42.059 0.066 0.000 0.906 39 L HN 0.315 nan 8.230 nan 0.000 0.436 40 I N -0.849 119.688 120.570 -0.055 0.000 2.226 40 I HA -0.327 3.870 4.170 0.044 0.000 0.245 40 I C 2.370 178.415 176.117 -0.121 0.000 1.100 40 I CA 1.293 62.541 61.300 -0.087 0.000 1.374 40 I CB -0.319 37.664 38.000 -0.028 0.000 1.057 40 I HN 0.198 nan 8.210 nan 0.000 0.413 41 K N 0.510 120.864 120.400 -0.077 0.000 2.057 41 K HA -0.236 4.110 4.320 0.044 0.000 0.207 41 K C 2.168 178.705 176.600 -0.105 0.000 1.049 41 K CA 1.263 57.509 56.287 -0.068 0.000 0.931 41 K CB -0.123 32.359 32.500 -0.029 0.000 0.714 41 K HN -0.004 nan 8.250 nan 0.000 0.440 42 K N 1.348 121.666 120.400 -0.137 0.000 2.026 42 K HA -0.105 4.242 4.320 0.044 0.000 0.208 42 K C 1.820 178.199 176.600 -0.369 0.000 1.048 42 K CA 1.726 57.914 56.287 -0.165 0.000 0.929 42 K CB -0.469 31.980 32.500 -0.086 0.000 0.713 42 K HN 0.124 nan 8.250 nan 0.000 0.439 43 A N 0.927 123.325 122.820 -0.703 0.000 1.930 43 A HA -0.116 4.231 4.320 0.044 0.000 0.217 43 A C 1.872 179.282 177.584 -0.291 0.000 1.175 43 A CA 1.465 52.978 52.037 -0.873 0.000 0.627 43 A CB -0.397 18.070 19.000 -0.889 0.000 0.815 43 A HN 0.223 nan 8.150 nan 0.000 0.443 44 K N 0.602 120.891 120.400 -0.185 0.000 2.211 44 K HA -0.083 4.264 4.320 0.044 0.000 0.203 44 K C 2.144 178.714 176.600 -0.050 0.000 1.050 44 K CA 1.423 57.662 56.287 -0.080 0.000 0.945 44 K CB -0.347 32.121 32.500 -0.054 0.000 0.732 44 K HN 0.673 nan 8.250 nan 0.000 0.451 45 S N 0.121 115.785 115.700 -0.059 0.000 2.522 45 S HA 0.017 4.514 4.470 0.044 0.000 0.227 45 S C 1.342 175.945 174.600 0.005 0.000 0.986 45 S CA 0.519 58.707 58.200 -0.020 0.000 0.929 45 S CB 0.123 63.314 63.200 -0.015 0.000 0.769 45 S HN 0.297 nan 8.310 nan 0.000 0.529 46 E N 0.233 120.439 120.200 0.010 0.000 2.606 46 E HA 0.268 4.644 4.350 0.044 0.000 0.224 46 E C -0.478 176.169 176.600 0.078 0.000 0.930 46 E CA -0.218 56.221 56.400 0.065 0.000 1.125 46 E CB 0.465 30.250 29.700 0.142 0.000 1.123 46 E HN 0.467 nan 8.360 nan 0.000 0.522 47 N N 0.472 119.203 118.700 0.052 0.000 2.312 47 N HA 0.127 4.894 4.740 0.044 0.000 0.296 47 N C -0.310 175.223 175.510 0.039 0.000 1.193 47 N CA -0.375 52.713 53.050 0.064 0.000 0.773 47 N CB 1.841 40.384 38.487 0.092 0.000 1.435 47 N HN -0.108 nan 8.380 nan 0.000 0.484 48 D N 0.019 120.443 120.400 0.039 0.000 2.213 48 D HA 0.040 4.707 4.640 0.044 0.000 0.205 48 D C 0.250 176.565 176.300 0.025 0.000 0.961 48 D CA 1.257 55.273 54.000 0.026 0.000 0.853 48 D CB 0.709 41.523 40.800 0.022 0.000 0.967 48 D HN 0.129 nan 8.370 nan 0.000 0.496 49 V N 1.466 121.402 119.914 0.037 0.000 2.525 49 V HA 0.275 4.422 4.120 0.044 0.000 0.299 49 V C -0.280 175.854 176.094 0.067 0.000 1.034 49 V CA -0.808 61.516 62.300 0.039 0.000 0.863 49 V CB 2.717 34.555 31.823 0.025 0.000 0.999 49 V HN -0.279 nan 8.190 nan 0.000 0.423 50 V N 6.250 126.203 119.914 0.066 0.000 2.417 50 V HA 0.534 4.680 4.120 0.044 0.000 0.291 50 V C -0.134 176.043 176.094 0.138 0.000 1.024 50 V CA -0.378 61.979 62.300 0.096 0.000 0.861 50 V CB 1.780 33.628 31.823 0.042 0.000 0.985 50 V HN 0.681 nan 8.190 nan 0.000 0.436 51 I N 5.016 125.723 120.570 0.229 0.000 2.412 51 I HA 0.555 4.751 4.170 0.044 0.000 0.296 51 I C -0.629 175.729 176.117 0.403 0.000 0.987 51 I CA -0.808 60.680 61.300 0.313 0.000 1.180 51 I CB 2.012 40.221 38.000 0.349 0.000 1.340 51 I HN 0.248 nan 8.210 nan 0.000 0.455 52 V N 4.543 124.653 119.914 0.327 0.000 2.540 52 V HA 0.378 4.525 4.120 0.044 0.000 0.302 52 V C 0.001 176.295 176.094 0.332 0.000 1.035 52 V CA -0.531 61.924 62.300 0.258 0.000 0.873 52 V CB 2.073 33.965 31.823 0.115 0.000 0.992 52 V HN 0.893 nan 8.190 nan 0.000 0.428 53 S N 5.133 121.052 115.700 0.365 0.000 2.565 53 S HA 0.825 5.321 4.470 0.044 0.000 0.290 53 S C -0.714 173.973 174.600 0.145 0.000 1.150 53 S CA -0.687 57.710 58.200 0.328 0.000 1.058 53 S CB 1.676 65.175 63.200 0.498 0.000 1.032 53 S HN 0.510 nan 8.310 nan 0.000 0.510 54 I N 2.456 123.082 120.570 0.093 0.000 2.439 54 I HA 0.484 4.680 4.170 0.044 0.000 0.283 54 I C -1.412 174.786 176.117 0.135 0.000 1.023 54 I CA -0.401 60.940 61.300 0.069 0.000 1.100 54 I CB 1.250 39.265 38.000 0.025 0.000 1.238 54 I HN 0.789 nan 8.210 nan 0.000 0.445 55 F N 6.757 126.686 119.950 -0.034 0.000 2.787 55 F HA 0.378 4.931 4.527 0.043 0.000 0.340 55 F C -1.017 174.799 175.800 0.026 0.000 1.232 55 F CA -0.720 57.260 58.000 -0.034 0.000 1.051 55 F CB 1.197 40.159 39.000 -0.064 0.000 1.330 55 F HN -0.014 nan 8.300 nan 0.000 0.522 56 V N 6.014 125.654 119.914 -0.458 0.000 2.352 56 V HA 0.014 4.160 4.120 0.044 0.000 0.253 56 V C 0.455 176.142 176.094 -0.678 0.000 1.083 56 V CA -0.211 61.846 62.300 -0.405 0.000 0.993 56 V CB 0.246 31.883 31.823 -0.311 0.000 1.111 56 V HN 0.749 nan 8.190 nan 0.000 0.490 57 N N 7.198 125.614 118.700 -0.473 0.000 2.406 57 N HA 0.099 4.866 4.740 0.044 0.000 0.265 57 N C -1.542 173.993 175.510 0.042 0.000 1.203 57 N CA -1.410 51.437 53.050 -0.338 0.000 0.945 57 N CB 1.564 40.105 38.487 0.090 0.000 1.165 57 N HN 0.291 nan 8.380 nan 0.000 0.485 58 P HA -0.135 nan 4.420 nan 0.000 0.218 58 P C 1.243 178.462 177.300 -0.135 0.000 1.148 58 P CA 1.343 64.263 63.100 -0.300 0.000 0.822 58 P CB -0.016 31.444 31.700 -0.399 0.000 0.784 59 T N -2.824 111.690 114.554 -0.065 0.000 3.085 59 T HA -0.120 4.256 4.350 0.044 0.000 0.263 59 T C 1.574 176.272 174.700 -0.003 0.000 1.127 59 T CA 0.525 62.574 62.100 -0.085 0.000 1.103 59 T CB -0.858 67.930 68.868 -0.134 0.000 0.921 59 T HN 0.347 nan 8.240 nan 0.000 0.510 60 Q N -0.358 119.476 119.800 0.056 0.000 2.280 60 Q HA 0.274 4.641 4.340 0.044 0.000 0.201 60 Q C -0.583 175.435 176.000 0.030 0.000 0.890 60 Q CA -0.483 55.322 55.803 0.005 0.000 0.947 60 Q CB -0.203 28.471 28.738 -0.107 0.000 1.081 60 Q HN 0.493 nan 8.270 nan 0.000 0.502 61 F N 3.482 123.432 119.950 -0.001 0.000 2.334 61 F HA 0.246 4.799 4.527 0.044 0.000 0.367 61 F C 1.028 176.818 175.800 -0.017 0.000 1.115 61 F CA -0.911 57.095 58.000 0.011 0.000 1.116 61 F CB 0.973 39.969 39.000 -0.006 0.000 1.230 61 F HN 0.160 nan 8.300 nan 0.000 0.484 62 N N 1.743 120.506 118.700 0.105 0.000 2.446 62 N HA -0.097 4.669 4.740 0.044 0.000 0.179 62 N C -0.140 175.425 175.510 0.092 0.000 1.054 62 N CA 0.359 53.449 53.050 0.066 0.000 0.905 62 N CB 0.097 38.597 38.487 0.023 0.000 0.973 62 N HN 0.406 nan 8.380 nan 0.000 0.448 63 N N 0.994 119.790 118.700 0.160 0.000 2.443 63 N HA 0.252 5.018 4.740 0.044 0.000 0.269 63 N C -2.149 173.492 175.510 0.219 0.000 0.985 63 N CA -1.638 51.513 53.050 0.167 0.000 0.921 63 N CB 2.499 41.090 38.487 0.174 0.000 1.195 63 N HN -0.212 nan 8.380 nan 0.000 0.492 64 P HA -0.016 nan 4.420 nan 0.000 0.217 64 P C 0.848 178.239 177.300 0.153 0.000 1.150 64 P CA 0.988 64.166 63.100 0.130 0.000 0.832 64 P CB 0.508 32.252 31.700 0.072 0.000 0.787 65 N N -0.400 118.375 118.700 0.126 0.000 2.106 65 N HA -0.151 4.616 4.740 0.044 0.000 0.188 65 N C 1.564 177.155 175.510 0.136 0.000 1.029 65 N CA 1.243 54.355 53.050 0.103 0.000 0.848 65 N CB -1.174 37.360 38.487 0.079 0.000 1.007 65 N HN 0.116 nan 8.380 nan 0.000 0.423 66 D N 0.476 121.003 120.400 0.213 0.000 2.126 66 D HA -0.236 4.431 4.640 0.044 0.000 0.190 66 D C 1.923 178.409 176.300 0.310 0.000 1.001 66 D CA 1.195 55.388 54.000 0.320 0.000 0.841 66 D CB -0.402 40.652 40.800 0.424 0.000 0.949 66 D HN 0.276 nan 8.370 nan 0.000 0.446 67 Y N 0.959 121.272 120.300 0.023 0.000 2.128 67 Y HA -0.221 4.355 4.550 0.043 0.000 0.284 67 Y C 2.441 178.166 175.900 -0.293 0.000 1.154 67 Y CA 2.273 60.023 58.100 -0.583 0.000 1.149 67 Y CB -0.547 37.550 38.460 -0.606 0.000 0.976 67 Y HN 0.125 nan 8.280 nan 0.000 0.505 68 Q N -1.727 117.977 119.800 -0.159 0.000 2.170 68 Q HA -0.165 4.202 4.340 0.044 0.000 0.203 68 Q C 1.968 177.868 176.000 -0.167 0.000 0.976 68 Q CA 1.749 57.434 55.803 -0.196 0.000 0.858 68 Q CB -0.205 28.511 28.738 -0.037 0.000 0.907 68 Q HN 0.368 nan 8.270 nan 0.000 0.433 69 T N -0.864 113.646 114.554 -0.073 0.000 3.122 69 T HA 0.019 4.396 4.350 0.044 0.000 0.250 69 T C -0.396 174.288 174.700 -0.027 0.000 1.067 69 T CA -0.411 61.666 62.100 -0.039 0.000 0.966 69 T CB -0.134 68.736 68.868 0.004 0.000 1.002 69 T HN 0.169 nan 8.240 nan 0.000 0.542 70 Y N 3.466 123.670 120.300 -0.160 0.000 2.526 70 Y HA 0.307 4.883 4.550 0.043 0.000 0.330 70 Y C -2.114 173.737 175.900 -0.080 0.000 1.156 70 Y CA -2.218 55.835 58.100 -0.079 0.000 1.419 70 Y CB 0.495 38.895 38.460 -0.101 0.000 1.250 70 Y HN 0.176 nan 8.280 nan 0.000 0.540 71 P HA 0.059 nan 4.420 nan 0.000 0.267 71 P C -1.356 175.910 177.300 -0.056 0.000 1.200 71 P CA 0.186 63.150 63.100 -0.227 0.000 0.772 71 P CB 0.486 32.010 31.700 -0.294 0.000 0.855 72 N N 1.687 120.365 118.700 -0.037 0.000 2.519 72 N HA 0.264 5.031 4.740 0.044 0.000 0.291 72 N C -1.603 173.898 175.510 -0.015 0.000 1.107 72 N CA -0.547 52.499 53.050 -0.008 0.000 0.904 72 N CB 1.061 39.533 38.487 -0.024 0.000 1.500 72 N HN 0.424 nan 8.380 nan 0.000 0.510 73 Q N 3.711 123.506 119.800 -0.007 0.000 3.576 73 Q HA 0.209 4.576 4.340 0.044 0.000 0.249 73 Q C -0.382 175.615 176.000 -0.006 0.000 0.771 73 Q CA -0.406 55.392 55.803 -0.009 0.000 0.897 73 Q CB -0.012 28.721 28.738 -0.009 0.000 1.551 73 Q HN 0.493 nan 8.270 nan 0.000 0.388 74 L N 0.381 121.601 121.223 -0.004 0.000 2.012 74 L HA -0.231 4.135 4.340 0.044 0.000 0.210 74 L C 1.806 178.676 176.870 -0.001 0.000 1.073 74 L CA 1.757 56.596 54.840 -0.002 0.000 0.748 74 L CB 0.084 42.143 42.059 0.001 0.000 0.891 74 L HN 0.612 nan 8.230 nan 0.000 0.431 75 Q N -0.380 119.420 119.800 -0.000 0.000 2.084 75 Q HA -0.249 4.117 4.340 0.044 0.000 0.202 75 Q C 2.092 178.093 176.000 0.002 0.000 0.978 75 Q CA 1.596 57.400 55.803 0.002 0.000 0.844 75 Q CB -0.380 28.359 28.738 0.002 0.000 0.898 75 Q HN 0.554 nan 8.270 nan 0.000 0.426 76 Q N 0.715 120.515 119.800 -0.000 0.000 2.084 76 Q HA -0.138 4.229 4.340 0.044 0.000 0.202 76 Q C 1.750 177.748 176.000 -0.003 0.000 0.978 76 Q CA 1.424 57.227 55.803 0.000 0.000 0.844 76 Q CB -0.192 28.546 28.738 0.001 0.000 0.898 76 Q HN 0.333 nan 8.270 nan 0.000 0.426 77 D N 0.053 120.448 120.400 -0.009 0.000 2.104 77 D HA -0.153 4.514 4.640 0.044 0.000 0.194 77 D C 1.814 178.109 176.300 -0.009 0.000 0.994 77 D CA 1.013 55.001 54.000 -0.020 0.000 0.830 77 D CB -0.207 40.574 40.800 -0.031 0.000 0.959 77 D HN 0.237 nan 8.370 nan 0.000 0.452 78 I N 0.778 121.348 120.570 0.001 0.000 2.163 78 I HA -0.315 3.881 4.170 0.044 0.000 0.243 78 I C 2.463 178.586 176.117 0.010 0.000 1.085 78 I CA 1.216 62.522 61.300 0.010 0.000 1.347 78 I CB -0.213 37.795 38.000 0.014 0.000 1.044 78 I HN 0.015 nan 8.210 nan 0.000 0.408 79 Q N 0.350 120.154 119.800 0.007 0.000 2.135 79 Q HA -0.210 4.156 4.340 0.044 0.000 0.204 79 Q C 2.318 178.323 176.000 0.008 0.000 0.981 79 Q CA 1.601 57.408 55.803 0.008 0.000 0.856 79 Q CB -0.157 28.585 28.738 0.007 0.000 0.902 79 Q HN 0.553 nan 8.270 nan 0.000 0.425 80 I N 0.308 120.881 120.570 0.005 0.000 2.202 80 I HA -0.288 3.908 4.170 0.044 0.000 0.242 80 I C 2.104 178.225 176.117 0.006 0.000 1.091 80 I CA 1.059 62.362 61.300 0.005 0.000 1.368 80 I CB -0.174 37.826 38.000 0.001 0.000 1.058 80 I HN 0.198 nan 8.210 nan 0.000 0.410 81 L N 0.350 121.576 121.223 0.005 0.000 2.046 81 L HA -0.203 4.164 4.340 0.044 0.000 0.208 81 L C 2.822 179.702 176.870 0.017 0.000 1.077 81 L CA 1.353 56.200 54.840 0.012 0.000 0.747 81 L CB -0.764 41.306 42.059 0.019 0.000 0.896 81 L HN 0.246 nan 8.230 nan 0.000 0.432 82 A N -0.973 121.857 122.820 0.017 0.000 1.933 82 A HA -0.227 4.119 4.320 0.044 0.000 0.218 82 A C 2.539 180.131 177.584 0.013 0.000 1.175 82 A CA 1.970 54.017 52.037 0.016 0.000 0.628 82 A CB -0.661 18.349 19.000 0.016 0.000 0.814 82 A HN 0.356 nan 8.150 nan 0.000 0.444 83 S N -0.504 115.203 115.700 0.011 0.000 2.382 83 S HA -0.057 4.439 4.470 0.044 0.000 0.228 83 S C 1.635 176.240 174.600 0.008 0.000 1.027 83 S CA 1.291 59.496 58.200 0.009 0.000 0.991 83 S CB -0.420 62.785 63.200 0.009 0.000 0.823 83 S HN 0.500 nan 8.310 nan 0.000 0.469 84 L N 1.021 122.249 121.223 0.008 0.000 2.599 84 L HA 0.094 4.461 4.340 0.044 0.000 0.230 84 L C 0.103 176.976 176.870 0.006 0.000 1.141 84 L CA 0.237 55.080 54.840 0.005 0.000 0.877 84 L CB -0.390 41.671 42.059 0.004 0.000 1.009 84 L HN 0.198 nan 8.230 nan 0.000 0.447 85 D N -0.318 120.087 120.400 0.009 0.000 2.870 85 D HA -0.141 4.526 4.640 0.044 0.000 0.228 85 D C 0.091 176.400 176.300 0.015 0.000 1.147 85 D CA 0.383 54.389 54.000 0.011 0.000 0.757 85 D CB -1.478 39.326 40.800 0.007 0.000 1.091 85 D HN -0.008 nan 8.370 nan 0.000 0.429 86 V N 1.059 120.986 119.914 0.021 0.000 2.673 86 V HA -0.073 4.074 4.120 0.044 0.000 0.303 86 V C 1.781 177.900 176.094 0.042 0.000 1.046 86 V CA 0.468 62.789 62.300 0.034 0.000 1.126 86 V CB 1.018 32.867 31.823 0.044 0.000 0.934 86 V HN 0.120 nan 8.190 nan 0.000 0.487 87 D N 2.749 123.178 120.400 0.048 0.000 2.120 87 D HA 0.003 4.670 4.640 0.044 0.000 0.202 87 D C 0.210 176.542 176.300 0.054 0.000 0.972 87 D CA 1.312 55.337 54.000 0.041 0.000 0.837 87 D CB 0.484 41.303 40.800 0.031 0.000 0.989 87 D HN 0.376 nan 8.370 nan 0.000 0.469 88 V N 1.686 121.654 119.914 0.090 0.000 2.638 88 V HA 0.292 4.438 4.120 0.044 0.000 0.306 88 V C -0.373 175.833 176.094 0.187 0.000 1.052 88 V CA -0.753 61.623 62.300 0.127 0.000 0.885 88 V CB 3.074 34.973 31.823 0.126 0.000 0.999 88 V HN 0.049 nan 8.190 nan 0.000 0.424 89 L N 4.797 126.131 121.223 0.185 0.000 2.282 89 L HA 0.597 4.963 4.340 0.044 0.000 0.288 89 L C -1.419 175.635 176.870 0.305 0.000 1.033 89 L CA -0.486 54.477 54.840 0.206 0.000 0.807 89 L CB 1.281 43.415 42.059 0.126 0.000 1.209 89 L HN 0.696 nan 8.230 nan 0.000 0.423 90 F N 6.145 126.170 119.950 0.124 0.000 2.388 90 F HA 0.351 4.904 4.527 0.043 0.000 0.358 90 F C -0.144 175.665 175.800 0.014 0.000 1.122 90 F CA -0.906 57.120 58.000 0.043 0.000 1.056 90 F CB 0.763 39.667 39.000 -0.159 0.000 1.155 90 F HN 0.504 nan 8.300 nan 0.000 0.461 91 N N 8.450 126.968 118.700 -0.304 0.000 2.752 91 N HA 0.276 5.042 4.740 0.044 0.000 0.260 91 N C -3.135 172.158 175.510 -0.362 0.000 1.562 91 N CA -1.512 51.383 53.050 -0.257 0.000 0.788 91 N CB 1.322 39.773 38.487 -0.059 0.000 1.192 91 N HN 0.254 nan 8.380 nan 0.000 0.503 92 P HA 0.143 nan 4.420 nan 0.000 0.278 92 P C -0.071 177.085 177.300 -0.241 0.000 1.258 92 P CA -0.127 62.610 63.100 -0.605 0.000 0.811 92 P CB 1.354 32.421 31.700 -1.055 0.000 1.063 93 S N -0.780 114.840 115.700 -0.134 0.000 2.669 93 S HA 0.118 4.615 4.470 0.044 0.000 0.270 93 S C 1.320 175.973 174.600 0.088 0.000 1.225 93 S CA -0.413 57.808 58.200 0.035 0.000 0.991 93 S CB 0.807 64.025 63.200 0.029 0.000 0.987 93 S HN 0.599 nan 8.310 nan 0.000 0.552 94 E N 0.879 121.243 120.200 0.274 0.000 2.085 94 E HA -0.193 4.184 4.350 0.044 0.000 0.194 94 E C 1.667 178.396 176.600 0.216 0.000 0.994 94 E CA 1.309 57.935 56.400 0.376 0.000 0.801 94 E CB -0.158 29.734 29.700 0.319 0.000 0.743 94 E HN 0.701 nan 8.360 nan 0.000 0.453 95 K N 0.227 120.700 120.400 0.121 0.000 2.211 95 K HA -0.108 4.238 4.320 0.044 0.000 0.203 95 K C 1.713 178.327 176.600 0.023 0.000 1.050 95 K CA 1.138 57.474 56.287 0.083 0.000 0.945 95 K CB 0.071 32.608 32.500 0.061 0.000 0.732 95 K HN 0.143 nan 8.250 nan 0.000 0.451 96 D N 0.943 121.322 120.400 -0.034 0.000 2.117 96 D HA -0.128 4.538 4.640 0.044 0.000 0.197 96 D C 1.772 177.975 176.300 -0.161 0.000 0.987 96 D CA 1.041 54.988 54.000 -0.089 0.000 0.829 96 D CB 0.087 40.800 40.800 -0.145 0.000 0.961 96 D HN 0.101 nan 8.370 nan 0.000 0.460 97 I N -0.754 119.646 120.570 -0.283 0.000 2.585 97 I HA -0.120 4.077 4.170 0.044 0.000 0.254 97 I C 0.248 176.037 176.117 -0.546 0.000 1.129 97 I CA 0.699 61.693 61.300 -0.510 0.000 1.455 97 I CB -0.416 37.063 38.000 -0.870 0.000 1.111 97 I HN -0.050 nan 8.210 nan 0.000 0.433 98 Y N 1.195 121.484 120.300 -0.019 0.000 2.837 98 Y HA 0.341 4.918 4.550 0.045 0.000 0.356 98 Y C -1.620 174.286 175.900 0.010 0.000 1.035 98 Y CA -2.190 55.916 58.100 0.010 0.000 1.165 98 Y CB 0.017 38.499 38.460 0.038 0.000 1.147 98 Y HN -0.018 nan 8.280 nan 0.000 0.628 99 P HA -0.160 nan 4.420 nan 0.000 0.216 99 P C 0.325 177.669 177.300 0.073 0.000 1.150 99 P CA 1.721 64.860 63.100 0.065 0.000 0.843 99 P CB 0.433 32.155 31.700 0.037 0.000 0.787 100 D N -1.516 118.935 120.400 0.086 0.000 2.593 100 D HA 0.315 4.981 4.640 0.044 0.000 0.241 100 D C 1.086 177.427 176.300 0.069 0.000 1.257 100 D CA 0.369 54.408 54.000 0.064 0.000 0.828 100 D CB 0.663 41.492 40.800 0.048 0.000 1.049 100 D HN 0.100 nan 8.370 nan 0.000 0.490 101 G N 1.996 110.855 108.800 0.099 0.000 2.681 101 G HA2 -0.272 3.715 3.960 0.044 0.000 0.220 101 G HA3 -0.272 3.715 3.960 0.044 0.000 0.220 101 G C -0.211 174.723 174.900 0.056 0.000 1.353 101 G CA -0.776 44.351 45.100 0.046 0.000 0.872 101 G HN 0.243 nan 8.290 nan 0.000 0.557 102 N N 0.796 119.452 118.700 -0.074 0.000 3.083 102 N HA 0.479 5.246 4.740 0.044 0.000 0.260 102 N C 1.523 177.031 175.510 -0.004 0.000 1.163 102 N CA -0.139 52.864 53.050 -0.079 0.000 1.060 102 N CB -0.173 38.157 38.487 -0.261 0.000 1.345 102 N HN 0.498 nan 8.380 nan 0.000 0.515 103 L N 0.346 121.596 121.223 0.045 0.000 2.221 103 L HA 0.242 4.609 4.340 0.044 0.000 0.202 103 L C 0.250 177.138 176.870 0.030 0.000 1.074 103 L CA 0.581 55.438 54.840 0.029 0.000 0.795 103 L CB 0.050 42.128 42.059 0.033 0.000 0.960 103 L HN 0.302 nan 8.230 nan 0.000 0.458 104 L N 1.231 122.480 121.223 0.044 0.000 2.298 104 L HA 0.429 4.796 4.340 0.044 0.000 0.284 104 L C -0.576 176.318 176.870 0.039 0.000 1.013 104 L CA -0.288 54.569 54.840 0.030 0.000 0.824 104 L CB 1.365 43.433 42.059 0.015 0.000 1.221 104 L HN 0.118 nan 8.230 nan 0.000 0.418 105 R N 3.788 124.305 120.500 0.029 0.000 2.637 105 R HA 0.585 4.952 4.340 0.044 0.000 0.291 105 R C -0.823 175.491 176.300 0.024 0.000 0.963 105 R CA -1.048 55.073 56.100 0.036 0.000 0.901 105 R CB 2.469 32.788 30.300 0.032 0.000 1.160 105 R HN 0.384 nan 8.270 nan 0.000 0.457 106 I N 2.782 123.367 120.570 0.024 0.000 2.452 106 I HA 0.065 4.261 4.170 0.044 0.000 0.287 106 I C 0.233 176.384 176.117 0.057 0.000 1.079 106 I CA 0.291 61.614 61.300 0.038 0.000 1.387 106 I CB 0.561 38.585 38.000 0.039 0.000 1.404 106 I HN 0.451 nan 8.210 nan 0.000 0.522 107 E N 8.519 128.757 120.200 0.064 0.000 2.113 107 E HA 0.378 4.754 4.350 0.044 0.000 0.273 107 E C -2.143 174.493 176.600 0.060 0.000 0.924 107 E CA -1.701 54.735 56.400 0.059 0.000 0.764 107 E CB 1.561 31.290 29.700 0.048 0.000 1.104 107 E HN 0.344 nan 8.360 nan 0.000 0.406 108 P HA 0.332 nan 4.420 nan 0.000 0.287 108 P C -0.674 176.643 177.300 0.028 0.000 1.281 108 P CA -0.695 62.425 63.100 0.034 0.000 0.781 108 P CB 0.868 32.581 31.700 0.021 0.000 0.903 109 K N 4.039 124.447 120.400 0.012 0.000 2.606 109 K HA 0.392 4.739 4.320 0.044 0.000 0.196 109 K C -0.745 175.849 176.600 -0.010 0.000 1.048 109 K CA -0.254 56.037 56.287 0.007 0.000 1.017 109 K CB 0.109 32.614 32.500 0.010 0.000 1.413 109 K HN 0.341 nan 8.250 nan 0.000 0.568 110 L N -2.003 119.211 121.223 -0.016 0.000 2.710 110 L HA 0.539 4.905 4.340 0.044 0.000 0.260 110 L C 0.831 177.682 176.870 -0.032 0.000 0.993 110 L CA -0.750 54.072 54.840 -0.031 0.000 0.877 110 L CB 0.835 42.864 42.059 -0.049 0.000 1.461 110 L HN -0.021 nan 8.230 nan 0.000 0.413 111 E N 0.511 120.688 120.200 -0.038 0.000 2.049 111 E HA -0.197 4.179 4.350 0.044 0.000 0.198 111 E C 1.695 178.264 176.600 -0.052 0.000 1.007 111 E CA 2.065 58.441 56.400 -0.041 0.000 0.809 111 E CB 0.021 29.694 29.700 -0.045 0.000 0.749 111 E HN 0.740 nan 8.360 nan 0.000 0.450 112 I N 0.724 121.252 120.570 -0.070 0.000 2.530 112 I HA -0.233 3.963 4.170 0.044 0.000 0.257 112 I C 1.920 177.991 176.117 -0.076 0.000 1.179 112 I CA 1.374 62.619 61.300 -0.092 0.000 1.440 112 I CB -0.163 37.771 38.000 -0.109 0.000 1.087 112 I HN 0.035 nan 8.210 nan 0.000 0.440 113 A N -0.305 122.485 122.820 -0.051 0.000 2.067 113 A HA -0.033 4.313 4.320 0.044 0.000 0.217 113 A C 1.856 179.538 177.584 0.163 0.000 1.156 113 A CA 1.118 53.193 52.037 0.063 0.000 0.683 113 A CB -0.491 18.533 19.000 0.040 0.000 0.808 113 A HN 0.484 nan 8.150 nan 0.000 0.455 114 N N -0.202 118.531 118.700 0.054 0.000 2.373 114 N HA 0.161 4.927 4.740 0.044 0.000 0.181 114 N C 0.615 176.117 175.510 -0.013 0.000 1.082 114 N CA 0.546 53.613 53.050 0.027 0.000 0.885 114 N CB 0.102 38.589 38.487 0.001 0.000 0.977 114 N HN 0.759 nan 8.380 nan 0.000 0.462 115 I N -3.130 117.416 120.570 -0.040 0.000 3.076 115 I HA 0.327 4.523 4.170 0.044 0.000 0.313 115 I C 0.506 176.507 176.117 -0.193 0.000 1.053 115 I CA -0.885 60.337 61.300 -0.130 0.000 1.048 115 I CB 1.061 38.958 38.000 -0.172 0.000 1.264 115 I HN -0.267 nan 8.210 nan 0.000 0.498 116 L N 0.431 121.406 121.223 -0.413 0.000 6.223 116 L HA -0.303 4.063 4.340 0.044 0.000 0.053 116 L C 1.898 178.505 176.870 -0.438 0.000 2.244 116 L CA 1.931 56.321 54.840 -0.750 0.000 1.647 116 L CB -1.896 39.852 42.059 -0.518 0.000 2.769 116 L HN 0.865 nan 8.230 nan 0.000 1.016 117 E N 0.064 120.207 120.200 -0.096 0.000 2.097 117 E HA -0.147 4.229 4.350 0.044 0.000 0.196 117 E C 1.883 178.359 176.600 -0.207 0.000 1.000 117 E CA 1.597 57.985 56.400 -0.021 0.000 0.804 117 E CB -0.476 29.272 29.700 0.081 0.000 0.740 117 E HN 0.771 nan 8.360 nan 0.000 0.454 118 G N 1.215 109.996 108.800 -0.031 0.000 2.440 118 G HA2 -0.321 3.665 3.960 0.044 0.000 0.218 118 G HA3 -0.321 3.665 3.960 0.044 0.000 0.218 118 G C 1.667 176.532 174.900 -0.059 0.000 1.154 118 G CA 1.152 46.239 45.100 -0.022 0.000 0.767 118 G HN 0.287 nan 8.290 nan 0.000 0.552 119 K N 0.096 120.460 120.400 -0.061 0.000 2.076 119 K HA 0.028 4.375 4.320 0.044 0.000 0.204 119 K C 2.633 179.209 176.600 -0.041 0.000 1.051 119 K CA 1.340 57.594 56.287 -0.054 0.000 0.949 119 K CB -0.252 32.198 32.500 -0.083 0.000 0.726 119 K HN 0.236 nan 8.250 nan 0.000 0.443 120 S N 0.178 115.852 115.700 -0.042 0.000 2.428 120 S HA 0.010 4.506 4.470 0.044 0.000 0.230 120 S C 0.332 174.918 174.600 -0.023 0.000 1.014 120 S CA 0.435 58.651 58.200 0.027 0.000 0.957 120 S CB 0.036 63.330 63.200 0.156 0.000 0.784 120 S HN 0.259 nan 8.310 nan 0.000 0.499 121 R N 1.785 122.220 120.500 -0.109 0.000 2.477 121 R HA 0.349 4.716 4.340 0.044 0.000 0.285 121 R C -3.047 173.192 176.300 -0.102 0.000 1.415 121 R CA -1.936 54.083 56.100 -0.135 0.000 1.446 121 R CB 1.308 31.434 30.300 -0.291 0.000 1.110 121 R HN 0.224 nan 8.270 nan 0.000 0.590 122 P HA 0.011 nan 4.420 nan 0.000 0.267 122 P C 0.910 178.206 177.300 -0.006 0.000 1.209 122 P CA 0.816 63.905 63.100 -0.019 0.000 0.763 122 P CB 0.971 32.669 31.700 -0.003 0.000 0.816 123 G N 2.338 111.141 108.800 0.005 0.000 2.234 123 G HA2 -0.373 3.613 3.960 0.044 0.000 0.260 123 G HA3 -0.373 3.613 3.960 0.044 0.000 0.260 123 G C 1.118 176.021 174.900 0.006 0.000 0.987 123 G CA 0.797 45.903 45.100 0.011 0.000 0.625 123 G HN 0.659 nan 8.290 nan 0.000 0.532 124 H N -0.135 118.859 119.070 -0.127 0.000 2.293 124 H HA 0.105 4.687 4.556 0.043 0.000 0.300 124 H C 2.311 177.601 175.328 -0.063 0.000 1.082 124 H CA 2.360 58.300 56.048 -0.179 0.000 1.308 124 H CB -0.339 29.209 29.762 -0.356 0.000 1.375 124 H HN 0.369 nan 8.280 nan 0.000 0.495 125 F N 0.118 119.974 119.950 -0.156 0.000 2.186 125 F HA -0.132 4.422 4.527 0.045 0.000 0.299 125 F C 3.094 178.814 175.800 -0.134 0.000 1.090 125 F CA 1.318 59.206 58.000 -0.187 0.000 1.307 125 F CB -1.255 37.724 39.000 -0.036 0.000 1.019 125 F HN 0.273 nan 8.300 nan 0.000 0.489 126 S N -0.208 115.555 115.700 0.106 0.000 2.359 126 S HA -0.060 4.436 4.470 0.044 0.000 0.224 126 S C 1.652 176.270 174.600 0.030 0.000 1.035 126 S CA 0.981 59.217 58.200 0.060 0.000 1.018 126 S CB -1.046 62.182 63.200 0.047 0.000 0.876 126 S HN 0.327 nan 8.310 nan 0.000 0.448 130 T N 0.045 114.637 114.554 0.063 0.000 2.777 130 T HA -0.149 4.228 4.350 0.044 0.000 0.266 130 T C 1.600 176.348 174.700 0.080 0.000 1.040 130 T CA 1.845 63.989 62.100 0.072 0.000 1.141 130 T CB 0.092 69.035 68.868 0.125 0.000 0.868 130 T HN 0.109 nan 8.240 nan 0.000 0.444 131 V N 1.062 121.055 119.914 0.131 0.000 2.453 131 V HA -0.079 4.067 4.120 0.044 0.000 0.247 131 V C 2.440 178.591 176.094 0.095 0.000 1.048 131 V CA 1.181 63.558 62.300 0.127 0.000 1.049 131 V CB -0.279 31.705 31.823 0.268 0.000 0.672 131 V HN 0.311 nan 8.190 nan 0.000 0.457 132 V N -0.042 119.934 119.914 0.102 0.000 2.358 132 V HA -0.198 3.948 4.120 0.044 0.000 0.246 132 V C 2.424 178.567 176.094 0.082 0.000 1.047 132 V CA 2.050 64.419 62.300 0.115 0.000 1.035 132 V CB -0.605 31.276 31.823 0.098 0.000 0.658 132 V HN 0.577 nan 8.190 nan 0.000 0.452 133 L N 0.327 121.574 121.223 0.039 0.000 2.042 133 L HA -0.196 4.171 4.340 0.044 0.000 0.210 133 L C 2.342 179.195 176.870 -0.029 0.000 1.076 133 L CA 2.039 56.877 54.840 -0.004 0.000 0.749 133 L CB -0.736 41.282 42.059 -0.067 0.000 0.893 133 L HN 0.217 nan 8.230 nan 0.000 0.432 134 K N -0.950 119.423 120.400 -0.045 0.000 2.097 134 K HA -0.080 4.266 4.320 0.044 0.000 0.205 134 K C 2.088 178.636 176.600 -0.086 0.000 1.050 134 K CA 1.438 57.672 56.287 -0.088 0.000 0.938 134 K CB -0.216 32.190 32.500 -0.157 0.000 0.718 134 K HN 0.334 nan 8.250 nan 0.000 0.442 135 L N 0.729 121.931 121.223 -0.035 0.000 2.109 135 L HA -0.143 4.223 4.340 0.044 0.000 0.207 135 L C 2.152 178.944 176.870 -0.130 0.000 1.086 135 L CA 0.849 55.666 54.840 -0.040 0.000 0.760 135 L CB -0.258 41.911 42.059 0.183 0.000 0.910 135 L HN 0.168 nan 8.230 nan 0.000 0.437 136 L N -0.921 120.295 121.223 -0.012 0.000 2.093 136 L HA -0.179 4.188 4.340 0.044 0.000 0.208 136 L C 2.703 179.534 176.870 -0.065 0.000 1.085 136 L CA 0.857 55.683 54.840 -0.023 0.000 0.755 136 L CB -0.435 41.659 42.059 0.058 0.000 0.904 136 L HN 0.322 nan 8.230 nan 0.000 0.435 137 Q N -0.251 119.514 119.800 -0.057 0.000 2.230 137 Q HA -0.076 4.290 4.340 0.044 0.000 0.202 137 Q C 2.249 178.215 176.000 -0.055 0.000 0.963 137 Q CA 1.317 57.094 55.803 -0.044 0.000 0.866 137 Q CB 0.099 28.813 28.738 -0.040 0.000 0.931 137 Q HN 0.586 nan 8.270 nan 0.000 0.452 138 I N 0.375 120.867 120.570 -0.130 0.000 2.339 138 I HA -0.176 4.021 4.170 0.044 0.000 0.245 138 I C 2.384 178.412 176.117 -0.149 0.000 1.096 138 I CA 1.577 62.773 61.300 -0.173 0.000 1.408 138 I CB -0.202 37.550 38.000 -0.413 0.000 1.092 138 I HN 0.198 nan 8.210 nan 0.000 0.423 139 T N -2.427 111.938 114.554 -0.316 0.000 3.014 139 T HA 0.024 4.401 4.350 0.044 0.000 0.263 139 T C 0.869 175.510 174.700 -0.099 0.000 1.078 139 T CA -0.111 61.846 62.100 -0.238 0.000 1.135 139 T CB -0.231 68.170 68.868 -0.779 0.000 0.895 139 T HN 0.168 nan 8.240 nan 0.000 0.480 140 K N 2.041 122.385 120.400 -0.093 0.000 3.730 140 K HA -0.114 4.232 4.320 0.044 0.000 0.276 140 K C -2.651 173.946 176.600 -0.005 0.000 0.904 140 K CA 0.185 56.456 56.287 -0.028 0.000 0.741 140 K CB -1.246 31.249 32.500 -0.008 0.000 1.542 140 K HN 0.481 nan 8.250 nan 0.000 0.446 141 P HA 0.141 nan 4.420 nan 0.000 0.285 141 P C -0.352 176.991 177.300 0.072 0.000 1.269 141 P CA -0.535 62.607 63.100 0.070 0.000 0.844 141 P CB 0.806 32.600 31.700 0.158 0.000 1.094 142 N N -0.020 118.728 118.700 0.080 0.000 2.250 142 N HA -0.010 4.757 4.740 0.044 0.000 0.181 142 N C 0.085 175.627 175.510 0.054 0.000 1.017 142 N CA 0.900 53.987 53.050 0.062 0.000 0.866 142 N CB -0.059 38.465 38.487 0.062 0.000 0.985 142 N HN 0.388 nan 8.380 nan 0.000 0.429 143 N N 0.367 119.120 118.700 0.088 0.000 2.295 143 N HA 0.300 5.066 4.740 0.044 0.000 0.293 143 N C -1.856 173.651 175.510 -0.005 0.000 1.040 143 N CA -0.555 52.492 53.050 -0.004 0.000 0.840 143 N CB 2.669 41.197 38.487 0.068 0.000 1.468 143 N HN -0.044 nan 8.380 nan 0.000 0.478 144 L N 2.633 123.725 121.223 -0.218 0.000 2.333 144 L HA 0.527 4.894 4.340 0.044 0.000 0.280 144 L C -1.615 175.005 176.870 -0.416 0.000 1.004 144 L CA -0.571 54.198 54.840 -0.118 0.000 0.820 144 L CB 0.675 42.727 42.059 -0.011 0.000 1.247 144 L HN 0.398 nan 8.230 nan 0.000 0.416 145 Y N 5.653 125.942 120.300 -0.020 0.000 2.331 145 Y HA 0.689 5.249 4.550 0.015 0.000 0.338 145 Y C -0.418 175.455 175.900 -0.045 0.000 0.992 145 Y CA -0.547 57.539 58.100 -0.023 0.000 1.121 145 Y CB 1.459 39.913 38.460 -0.011 0.000 1.184 145 Y HN 0.421 nan 8.280 nan 0.000 0.469 146 L N 2.367 123.623 121.223 0.055 0.000 2.388 146 L HA 0.722 5.089 4.340 0.044 0.000 0.264 146 L C 0.336 177.237 176.870 0.051 0.000 0.998 146 L CA -1.186 53.672 54.840 0.031 0.000 0.817 146 L CB 2.334 44.384 42.059 -0.014 0.000 1.338 146 L HN 0.786 nan 8.230 nan 0.000 0.414 147 G N -0.133 108.700 108.800 0.055 0.000 2.372 147 G HA2 0.167 4.153 3.960 0.044 0.000 0.283 147 G HA3 0.167 4.153 3.960 0.044 0.000 0.283 147 G C 0.468 175.408 174.900 0.066 0.000 1.177 147 G CA -0.234 44.902 45.100 0.061 0.000 0.842 147 G HN 0.866 nan 8.290 nan 0.000 0.503 148 E N 1.719 121.967 120.200 0.080 0.000 2.268 148 E HA -0.177 4.199 4.350 0.044 0.000 0.195 148 E C 2.088 178.793 176.600 0.174 0.000 0.995 148 E CA 1.068 57.543 56.400 0.126 0.000 0.836 148 E CB 0.056 29.840 29.700 0.140 0.000 0.763 148 E HN 0.612 nan 8.360 nan 0.000 0.491 149 K N 0.950 121.424 120.400 0.123 0.000 2.089 149 K HA -0.159 4.187 4.320 0.044 0.000 0.210 149 K C 0.238 176.936 176.600 0.163 0.000 1.048 149 K CA 1.812 58.170 56.287 0.119 0.000 0.926 149 K CB 0.063 32.610 32.500 0.078 0.000 0.714 149 K HN 0.018 nan 8.250 nan 0.000 0.448 150 D N 0.589 121.087 120.400 0.164 0.000 2.564 150 D HA -0.011 4.656 4.640 0.044 0.000 0.226 150 D C -0.109 176.326 176.300 0.225 0.000 1.149 150 D CA -0.127 53.995 54.000 0.203 0.000 0.994 150 D CB 0.366 41.269 40.800 0.172 0.000 1.029 150 D HN 0.270 nan 8.370 nan 0.000 0.517 151 Y N 1.782 122.193 120.300 0.184 0.000 2.200 151 Y HA -0.211 4.365 4.550 0.044 0.000 0.290 151 Y C 2.305 178.292 175.900 0.145 0.000 1.137 151 Y CA 1.707 59.918 58.100 0.186 0.000 1.163 151 Y CB 0.384 39.035 38.460 0.319 0.000 0.988 151 Y HN 0.197 nan 8.280 nan 0.000 0.518 152 Q N -0.360 119.621 119.800 0.302 0.000 2.119 152 Q HA -0.265 4.102 4.340 0.044 0.000 0.201 152 Q C 2.316 178.228 176.000 -0.146 0.000 0.972 152 Q CA 1.629 57.466 55.803 0.056 0.000 0.847 152 Q CB -0.174 28.641 28.738 0.128 0.000 0.903 152 Q HN 0.602 nan 8.270 nan 0.000 0.433 153 Q N 0.441 120.248 119.800 0.013 0.000 2.096 153 Q HA -0.120 4.247 4.340 0.044 0.000 0.204 153 Q C 0.644 176.593 176.000 -0.086 0.000 0.982 153 Q CA 0.864 56.660 55.803 -0.012 0.000 0.850 153 Q CB 0.074 28.905 28.738 0.154 0.000 0.901 153 Q HN 0.108 nan 8.270 nan 0.000 0.422 157 I N 1.191 121.698 120.570 -0.106 0.000 2.315 157 I HA -0.240 3.956 4.170 0.044 0.000 0.248 157 I C 2.270 178.350 176.117 -0.063 0.000 1.117 157 I CA 1.535 62.801 61.300 -0.056 0.000 1.404 157 I CB -0.128 37.850 38.000 -0.036 0.000 1.071 157 I HN 0.243 nan 8.210 nan 0.000 0.419 158 K N 0.218 120.563 120.400 -0.093 0.000 2.063 158 K HA -0.276 4.070 4.320 0.044 0.000 0.208 158 K C 2.165 178.703 176.600 -0.104 0.000 1.048 158 K CA 1.567 57.796 56.287 -0.096 0.000 0.928 158 K CB -0.173 32.261 32.500 -0.110 0.000 0.713 158 K HN 0.156 nan 8.250 nan 0.000 0.442 159 Q N 1.224 120.956 119.800 -0.113 0.000 2.079 159 Q HA -0.115 4.251 4.340 0.044 0.000 0.200 159 Q C 1.956 177.875 176.000 -0.135 0.000 0.974 159 Q CA 1.084 56.808 55.803 -0.133 0.000 0.840 159 Q CB -0.213 28.448 28.738 -0.127 0.000 0.898 159 Q HN 0.237 nan 8.270 nan 0.000 0.430 160 L N -0.636 120.550 121.223 -0.062 0.000 1.989 160 L HA -0.158 4.208 4.340 0.044 0.000 0.211 160 L C 2.102 178.986 176.870 0.023 0.000 1.071 160 L CA 1.662 56.526 54.840 0.040 0.000 0.749 160 L CB -0.685 41.428 42.059 0.089 0.000 0.890 160 L HN 0.158 nan 8.230 nan 0.000 0.431 161 V N -0.194 119.708 119.914 -0.020 0.000 2.407 161 V HA -0.301 3.845 4.120 0.044 0.000 0.248 161 V C 2.642 178.656 176.094 -0.132 0.000 1.055 161 V CA 2.089 64.371 62.300 -0.029 0.000 1.049 161 V CB -0.639 31.169 31.823 -0.025 0.000 0.662 161 V HN 0.544 nan 8.190 nan 0.000 0.455 162 K N -0.205 120.077 120.400 -0.196 0.000 2.002 162 K HA -0.225 4.122 4.320 0.044 0.000 0.209 162 K C 1.912 178.148 176.600 -0.606 0.000 1.048 162 K CA 1.975 58.074 56.287 -0.314 0.000 0.930 162 K CB -0.239 32.113 32.500 -0.245 0.000 0.714 162 K HN 0.392 nan 8.250 nan 0.000 0.438 163 D N -0.479 119.558 120.400 -0.604 0.000 2.183 163 D HA -0.091 4.575 4.640 0.044 0.000 0.203 163 D C 0.780 176.364 176.300 -1.192 0.000 0.969 163 D CA 0.950 54.393 54.000 -0.927 0.000 0.842 163 D CB 0.142 40.392 40.800 -0.917 0.000 0.957 163 D HN 0.201 nan 8.370 nan 0.000 0.484 164 F N -0.581 119.172 119.950 -0.329 0.000 2.684 164 F HA 0.208 4.761 4.527 0.043 0.000 0.298 164 F C -0.006 175.833 175.800 0.065 0.000 1.120 164 F CA -0.589 57.373 58.000 -0.064 0.000 1.332 164 F CB -0.630 38.375 39.000 0.009 0.000 0.986 164 F HN -0.267 nan 8.300 nan 0.000 0.524 165 F N -0.120 119.863 119.950 0.055 0.000 3.027 165 F HA -0.271 4.283 4.527 0.044 0.000 0.276 165 F C 0.106 175.939 175.800 0.054 0.000 0.967 165 F CA -0.197 57.825 58.000 0.036 0.000 0.929 165 F CB -2.225 36.793 39.000 0.029 0.000 0.873 165 F HN -0.051 nan 8.300 nan 0.000 0.787 166 I N 0.840 121.481 120.570 0.118 0.000 2.325 166 I HA 0.112 4.308 4.170 0.044 0.000 0.291 166 I C 0.922 177.079 176.117 0.066 0.000 1.019 166 I CA -0.372 60.987 61.300 0.098 0.000 1.302 166 I CB 0.988 39.037 38.000 0.083 0.000 1.401 166 I HN 0.131 nan 8.210 nan 0.000 0.485 167 N N 4.963 123.702 118.700 0.066 0.000 3.245 167 N HA 0.150 4.916 4.740 0.044 0.000 0.296 167 N C -1.097 174.434 175.510 0.035 0.000 1.254 167 N CA 0.126 53.206 53.050 0.049 0.000 1.190 167 N CB 0.171 38.688 38.487 0.050 0.000 1.460 167 N HN 0.514 nan 8.380 nan 0.000 0.538 168 T N 0.768 115.337 114.554 0.025 0.000 2.886 168 T HA 0.232 4.608 4.350 0.044 0.000 0.292 168 T C -0.574 174.120 174.700 -0.010 0.000 1.012 168 T CA -0.747 61.364 62.100 0.018 0.000 0.982 168 T CB 1.704 70.593 68.868 0.036 0.000 1.018 168 T HN 0.217 nan 8.240 nan 0.000 0.451 169 K N 3.153 123.536 120.400 -0.029 0.000 2.174 169 K HA 0.538 4.884 4.320 0.044 0.000 0.275 169 K C -0.814 175.712 176.600 -0.124 0.000 1.015 169 K CA -0.513 55.736 56.287 -0.063 0.000 0.933 169 K CB 0.566 33.032 32.500 -0.056 0.000 1.025 169 K HN 0.522 nan 8.250 nan 0.000 0.463 170 I N 5.172 125.668 120.570 -0.124 0.000 2.354 170 I HA 0.248 4.444 4.170 0.044 0.000 0.292 170 I C -0.652 175.352 176.117 -0.188 0.000 0.989 170 I CA -0.822 60.380 61.300 -0.163 0.000 1.188 170 I CB 1.366 39.300 38.000 -0.110 0.000 1.342 170 I HN 0.481 nan 8.210 nan 0.000 0.457 171 I N 7.279 127.675 120.570 -0.290 0.000 2.382 171 I HA 0.267 4.463 4.170 0.044 0.000 0.286 171 I C -0.315 175.750 176.117 -0.087 0.000 1.002 171 I CA -0.461 60.714 61.300 -0.208 0.000 1.135 171 I CB 1.554 39.353 38.000 -0.336 0.000 1.288 171 I HN 0.141 nan 8.210 nan 0.000 0.448 172 V N 5.304 125.200 119.914 -0.030 0.000 2.465 172 V HA 0.339 4.485 4.120 0.044 0.000 0.279 172 V C -0.114 176.011 176.094 0.051 0.000 1.045 172 V CA -0.439 61.863 62.300 0.004 0.000 0.938 172 V CB 1.137 32.949 31.823 -0.018 0.000 0.986 172 V HN 0.789 nan 8.190 nan 0.000 0.467 173 C N 7.155 126.498 119.300 0.072 0.000 2.411 173 C HA 0.585 5.072 4.460 0.044 0.000 0.330 173 C C -2.136 172.896 174.990 0.070 0.000 1.224 173 C CA -1.278 57.790 59.018 0.083 0.000 1.770 173 C CB 1.660 29.463 27.740 0.104 0.000 2.297 173 C HN 0.670 nan 8.230 nan 0.000 0.507 174 P HA 0.143 nan 4.420 nan 0.000 0.272 174 P C -0.229 177.104 177.300 0.055 0.000 1.223 174 P CA 0.305 63.442 63.100 0.061 0.000 0.784 174 P CB 0.378 32.109 31.700 0.051 0.000 0.923 175 T N 0.457 115.045 114.554 0.057 0.000 2.779 175 T HA 0.119 4.496 4.350 0.044 0.000 0.296 175 T C 0.381 175.093 174.700 0.021 0.000 0.938 175 T CA -0.641 61.485 62.100 0.043 0.000 1.119 175 T CB -0.168 68.733 68.868 0.055 0.000 0.891 175 T HN 0.213 nan 8.240 nan 0.000 0.526 176 Q N 3.313 123.117 119.800 0.007 0.000 2.304 176 Q HA 0.370 4.736 4.340 0.044 0.000 0.260 176 Q C 0.127 176.097 176.000 -0.050 0.000 0.965 176 Q CA 0.162 55.959 55.803 -0.010 0.000 0.898 176 Q CB 1.112 29.852 28.738 0.004 0.000 1.196 176 Q HN 0.724 nan 8.270 nan 0.000 0.402 177 R N 1.211 121.677 120.500 -0.056 0.000 2.807 177 R HA 0.353 4.720 4.340 0.044 0.000 0.276 177 R C -0.113 176.128 176.300 -0.097 0.000 0.979 177 R CA -0.825 55.216 56.100 -0.098 0.000 0.928 177 R CB 1.744 31.988 30.300 -0.093 0.000 1.191 177 R HN 0.527 nan 8.270 nan 0.000 0.471 178 Q N 1.310 121.031 119.800 -0.131 0.000 2.524 178 Q HA 0.017 4.383 4.340 0.044 0.000 0.246 178 Q C -1.562 174.385 176.000 -0.090 0.000 1.063 178 Q CA -1.261 54.478 55.803 -0.107 0.000 0.945 178 Q CB 0.240 28.902 28.738 -0.127 0.000 1.292 178 Q HN 0.293 nan 8.270 nan 0.000 0.518 179 P HA -0.234 nan 4.420 nan 0.000 0.216 179 P C 1.315 178.586 177.300 -0.048 0.000 1.150 179 P CA 1.856 64.928 63.100 -0.047 0.000 0.843 179 P CB 0.039 31.718 31.700 -0.034 0.000 0.787 180 S N -2.032 113.632 115.700 -0.060 0.000 2.442 180 S HA 0.019 4.515 4.470 0.044 0.000 0.236 180 S C 1.824 176.399 174.600 -0.041 0.000 1.007 180 S CA 1.366 59.541 58.200 -0.040 0.000 0.965 180 S CB -1.202 61.972 63.200 -0.045 0.000 0.773 180 S HN 0.323 nan 8.310 nan 0.000 0.504 181 G N 0.241 108.967 108.800 -0.124 0.000 2.284 181 G HA2 -0.219 3.768 3.960 0.044 0.000 0.216 181 G HA3 -0.219 3.768 3.960 0.044 0.000 0.216 181 G C -0.035 174.570 174.900 -0.493 0.000 1.009 181 G CA -0.118 44.898 45.100 -0.141 0.000 0.625 181 G HN 0.755 nan 8.290 nan 0.000 0.501 182 L N 4.534 125.238 121.223 -0.865 0.000 2.667 182 L HA 0.364 4.730 4.340 0.044 0.000 0.278 182 L C -1.386 175.213 176.870 -0.453 0.000 1.217 182 L CA -0.948 53.292 54.840 -1.000 0.000 0.935 182 L CB -0.071 41.643 42.059 -0.575 0.000 1.193 182 L HN 0.152 nan 8.230 nan 0.000 0.493 183 P HA 0.070 nan 4.420 nan 0.000 0.271 183 P C -0.663 176.507 177.300 -0.216 0.000 1.218 183 P CA -0.273 62.724 63.100 -0.172 0.000 0.780 183 P CB 0.512 32.175 31.700 -0.062 0.000 0.901 184 L N 1.538 122.609 121.223 -0.253 0.000 2.453 184 L HA 0.302 4.669 4.340 0.044 0.000 0.272 184 L C 1.057 177.571 176.870 -0.594 0.000 1.182 184 L CA 0.684 55.259 54.840 -0.442 0.000 0.858 184 L CB 0.057 41.814 42.059 -0.504 0.000 1.120 184 L HN 0.427 nan 8.230 nan 0.000 0.474 185 S N 0.315 115.679 115.700 -0.559 0.000 2.533 185 S HA 0.249 4.746 4.470 0.044 0.000 0.271 185 S C 0.569 175.113 174.600 -0.093 0.000 1.143 185 S CA -0.590 57.441 58.200 -0.282 0.000 0.891 185 S CB 1.998 65.114 63.200 -0.139 0.000 1.105 185 S HN 0.612 nan 8.310 nan 0.000 0.468 186 S N 2.719 118.531 115.700 0.186 0.000 2.383 186 S HA -0.085 4.411 4.470 0.044 0.000 0.229 186 S C 1.799 176.340 174.600 -0.099 0.000 1.030 186 S CA 1.056 59.341 58.200 0.143 0.000 1.002 186 S CB -0.194 63.112 63.200 0.177 0.000 0.829 186 S HN 0.672 nan 8.310 nan 0.000 0.467 187 R N 1.309 121.738 120.500 -0.118 0.000 2.193 187 R HA 0.013 4.380 4.340 0.044 0.000 0.229 187 R C 1.728 177.967 176.300 -0.102 0.000 1.110 187 R CA 0.848 56.861 56.100 -0.146 0.000 0.988 187 R CB -0.347 29.903 30.300 -0.083 0.000 0.871 187 R HN 0.316 nan 8.270 nan 0.000 0.458 188 N N 1.351 119.997 118.700 -0.090 0.000 2.132 188 N HA -0.241 4.525 4.740 0.044 0.000 0.191 188 N C 1.498 176.973 175.510 -0.057 0.000 1.015 188 N CA 1.373 54.377 53.050 -0.076 0.000 0.864 188 N CB -0.209 38.219 38.487 -0.098 0.000 1.006 188 N HN 0.269 nan 8.380 nan 0.000 0.430 189 K N 0.577 120.940 120.400 -0.061 0.000 2.281 189 K HA -0.048 4.299 4.320 0.044 0.000 0.203 189 K C 0.953 177.525 176.600 -0.047 0.000 1.046 189 K CA 1.127 57.385 56.287 -0.049 0.000 0.938 189 K CB 0.059 32.528 32.500 -0.053 0.000 0.737 189 K HN 0.095 nan 8.250 nan 0.000 0.458 190 N N 0.549 119.215 118.700 -0.056 0.000 2.463 190 N HA 0.010 4.777 4.740 0.044 0.000 0.181 190 N C -0.116 175.385 175.510 -0.015 0.000 1.078 190 N CA 0.369 53.396 53.050 -0.038 0.000 0.902 190 N CB 0.005 38.468 38.487 -0.041 0.000 0.970 190 N HN 0.176 nan 8.380 nan 0.000 0.451 191 L N 1.598 122.813 121.223 -0.013 0.000 2.455 191 L HA 0.054 4.420 4.340 0.044 0.000 0.272 191 L C 1.443 178.316 176.870 0.005 0.000 1.174 191 L CA -0.227 54.616 54.840 0.005 0.000 0.869 191 L CB 0.430 42.494 42.059 0.008 0.000 1.130 191 L HN 0.103 nan 8.230 nan 0.000 0.474 192 T N -0.822 113.740 114.554 0.014 0.000 2.729 192 T HA 0.094 4.471 4.350 0.044 0.000 0.298 192 T C 1.414 176.120 174.700 0.011 0.000 1.013 192 T CA -0.154 61.952 62.100 0.010 0.000 0.957 192 T CB 0.978 69.854 68.868 0.014 0.000 1.130 192 T HN 0.705 nan 8.240 nan 0.000 0.526 193 S N 0.474 116.178 115.700 0.008 0.000 2.359 193 S HA -0.222 4.274 4.470 0.044 0.000 0.222 193 S C 2.295 176.901 174.600 0.011 0.000 1.038 193 S CA 2.030 60.234 58.200 0.007 0.000 1.051 193 S CB -1.973 61.230 63.200 0.005 0.000 0.944 193 S HN 1.101 nan 8.310 nan 0.000 0.433 194 T N 0.128 114.691 114.554 0.014 0.000 2.904 194 T HA -0.064 4.313 4.350 0.044 0.000 0.267 194 T C 1.240 175.956 174.700 0.026 0.000 1.059 194 T CA 1.327 63.437 62.100 0.017 0.000 1.137 194 T CB -0.733 68.145 68.868 0.016 0.000 0.879 194 T HN 0.266 nan 8.240 nan 0.000 0.467 195 D N 1.385 121.805 120.400 0.033 0.000 2.149 195 D HA -0.004 4.662 4.640 0.044 0.000 0.198 195 D C 1.831 178.164 176.300 0.054 0.000 0.990 195 D CA 0.703 54.734 54.000 0.052 0.000 0.839 195 D CB -0.421 40.412 40.800 0.055 0.000 0.948 195 D HN 0.397 nan 8.370 nan 0.000 0.460 196 I N 1.081 121.672 120.570 0.034 0.000 2.394 196 I HA -0.174 4.022 4.170 0.044 0.000 0.251 196 I C 2.124 178.257 176.117 0.028 0.000 1.136 196 I CA 1.126 62.442 61.300 0.027 0.000 1.425 196 I CB -0.211 37.793 38.000 0.007 0.000 1.079 196 I HN 0.011 nan 8.210 nan 0.000 0.425 197 E N 0.172 120.386 120.200 0.023 0.000 2.107 197 E HA -0.142 4.234 4.350 0.044 0.000 0.191 197 E C 2.365 178.980 176.600 0.024 0.000 0.982 197 E CA 1.059 57.470 56.400 0.018 0.000 0.809 197 E CB -0.093 29.614 29.700 0.012 0.000 0.756 197 E HN 0.458 nan 8.360 nan 0.000 0.459 198 I N 1.440 122.029 120.570 0.032 0.000 2.163 198 I HA -0.291 3.906 4.170 0.044 0.000 0.243 198 I C 2.646 178.787 176.117 0.040 0.000 1.085 198 I CA 1.063 62.380 61.300 0.029 0.000 1.347 198 I CB -0.430 37.595 38.000 0.043 0.000 1.044 198 I HN 0.071 nan 8.210 nan 0.000 0.408 199 A N 1.099 123.971 122.820 0.088 0.000 1.908 199 A HA -0.241 4.105 4.320 0.044 0.000 0.218 199 A C 2.038 179.715 177.584 0.156 0.000 1.181 199 A CA 2.149 54.278 52.037 0.153 0.000 0.627 199 A CB -0.713 18.385 19.000 0.163 0.000 0.818 199 A HN 0.445 nan 8.150 nan 0.000 0.445 200 N N -0.052 118.697 118.700 0.082 0.000 2.188 200 N HA -0.103 4.663 4.740 0.044 0.000 0.184 200 N C 1.582 177.132 175.510 0.066 0.000 1.018 200 N CA 1.452 54.545 53.050 0.071 0.000 0.858 200 N CB -0.350 38.152 38.487 0.026 0.000 0.989 200 N HN 0.593 nan 8.380 nan 0.000 0.426 201 K N 0.907 121.324 120.400 0.029 0.000 2.020 201 K HA -0.076 4.270 4.320 0.044 0.000 0.212 201 K C 2.075 178.659 176.600 -0.028 0.000 1.050 201 K CA 1.086 57.370 56.287 -0.005 0.000 0.929 201 K CB -0.275 32.211 32.500 -0.022 0.000 0.714 201 K HN 0.152 nan 8.250 nan 0.000 0.443 202 I N -0.125 120.416 120.570 -0.048 0.000 2.194 202 I HA -0.313 3.884 4.170 0.044 0.000 0.246 202 I C 2.056 178.056 176.117 -0.194 0.000 1.093 202 I CA 1.566 62.768 61.300 -0.163 0.000 1.355 202 I CB -0.318 37.503 38.000 -0.298 0.000 1.046 202 I HN 0.177 nan 8.210 nan 0.000 0.413 203 Y N 0.565 120.821 120.300 -0.073 0.000 2.395 203 Y HA -0.189 4.388 4.550 0.044 0.000 0.293 203 Y C 2.612 178.472 175.900 -0.067 0.000 1.123 203 Y CA 1.326 59.392 58.100 -0.057 0.000 1.227 203 Y CB -0.153 38.282 38.460 -0.042 0.000 1.012 203 Y HN 0.229 nan 8.280 nan 0.000 0.552 204 E N 0.800 121.023 120.200 0.038 0.000 2.077 204 E HA -0.216 4.160 4.350 0.044 0.000 0.193 204 E C 1.917 178.476 176.600 -0.067 0.000 0.989 204 E CA 1.727 58.117 56.400 -0.016 0.000 0.800 204 E CB -0.342 29.349 29.700 -0.014 0.000 0.746 204 E HN 0.501 nan 8.360 nan 0.000 0.452 205 I N 0.936 121.451 120.570 -0.092 0.000 2.179 205 I HA -0.297 3.899 4.170 0.044 0.000 0.242 205 I C 2.477 178.498 176.117 -0.159 0.000 1.088 205 I CA 1.020 62.247 61.300 -0.122 0.000 1.357 205 I CB -0.217 37.707 38.000 -0.126 0.000 1.051 205 I HN 0.221 nan 8.210 nan 0.000 0.409 206 L N 0.005 121.123 121.223 -0.175 0.000 2.131 206 L HA -0.167 4.199 4.340 0.044 0.000 0.210 206 L C 2.578 179.366 176.870 -0.137 0.000 1.092 206 L CA 1.264 56.023 54.840 -0.137 0.000 0.759 206 L CB -0.531 41.399 42.059 -0.215 0.000 0.903 206 L HN 0.172 nan 8.230 nan 0.000 0.435 207 R N -0.403 120.023 120.500 -0.124 0.000 2.236 207 R HA -0.081 4.285 4.340 0.044 0.000 0.208 207 R C 1.960 178.190 176.300 -0.117 0.000 1.036 207 R CA 0.621 56.662 56.100 -0.099 0.000 1.001 207 R CB 0.011 30.275 30.300 -0.060 0.000 0.896 207 R HN 0.504 nan 8.270 nan 0.000 0.464 208 Q N -0.284 119.428 119.800 -0.147 0.000 2.402 208 Q HA 0.017 4.383 4.340 0.044 0.000 0.206 208 Q C -0.279 175.586 176.000 -0.226 0.000 0.919 208 Q CA 0.223 55.936 55.803 -0.149 0.000 0.923 208 Q CB 0.478 29.145 28.738 -0.118 0.000 1.048 208 Q HN 0.175 nan 8.270 nan 0.000 0.515 209 D N 0.527 120.699 120.400 -0.380 0.000 2.255 209 D HA -0.015 4.652 4.640 0.044 0.000 0.249 209 D C 0.022 175.865 176.300 -0.762 0.000 1.078 209 D CA -0.216 53.440 54.000 -0.573 0.000 0.896 209 D CB 1.043 41.403 40.800 -0.732 0.000 1.194 209 D HN 0.067 nan 8.370 nan 0.000 0.429 210 D N 1.989 122.101 120.400 -0.480 0.000 2.349 210 D HA -0.020 4.647 4.640 0.044 0.000 0.214 210 D C 0.171 176.420 176.300 -0.085 0.000 1.063 210 D CA -0.177 53.673 54.000 -0.250 0.000 0.847 210 D CB -0.384 40.366 40.800 -0.084 0.000 0.933 210 D HN 0.472 nan 8.370 nan 0.000 0.513 211 F N -0.023 119.941 119.950 0.023 0.000 3.006 211 F HA -0.291 4.263 4.527 0.045 0.000 0.289 211 F C 1.705 177.517 175.800 0.020 0.000 0.772 211 F CA 0.686 58.703 58.000 0.029 0.000 1.162 211 F CB -2.695 36.334 39.000 0.049 0.000 1.382 211 F HN 0.193 nan 8.300 nan 0.000 0.406 212 S N -1.672 114.087 115.700 0.098 0.000 2.489 212 S HA 0.057 4.554 4.470 0.044 0.000 0.228 212 S C 0.761 175.393 174.600 0.054 0.000 0.995 212 S CA 0.871 59.113 58.200 0.070 0.000 0.934 212 S CB 0.146 63.365 63.200 0.033 0.000 0.771 212 S HN 0.439 nan 8.310 nan 0.000 0.522 213 N N 0.654 119.381 118.700 0.045 0.000 2.716 213 N HA 0.373 5.140 4.740 0.044 0.000 0.253 213 N C 0.247 175.785 175.510 0.046 0.000 1.170 213 N CA -0.336 52.734 53.050 0.034 0.000 0.807 213 N CB 0.651 39.143 38.487 0.009 0.000 1.183 213 N HN 0.211 nan 8.380 nan 0.000 0.524 214 L N 0.807 122.071 121.223 0.067 0.000 2.141 214 L HA -0.042 4.324 4.340 0.044 0.000 0.209 214 L C 2.141 179.044 176.870 0.055 0.000 1.094 214 L CA 0.953 55.841 54.840 0.080 0.000 0.763 214 L CB -0.026 42.088 42.059 0.091 0.000 0.908 214 L HN 0.580 nan 8.230 nan 0.000 0.437 215 E N 0.778 121.002 120.200 0.040 0.000 2.058 215 E HA -0.316 4.061 4.350 0.044 0.000 0.194 215 E C 2.076 178.687 176.600 0.018 0.000 0.997 215 E CA 1.764 58.181 56.400 0.029 0.000 0.801 215 E CB 0.011 29.725 29.700 0.023 0.000 0.746 215 E HN 0.490 nan 8.360 nan 0.000 0.450 216 E N 0.062 120.269 120.200 0.011 0.000 2.106 216 E HA -0.208 4.169 4.350 0.044 0.000 0.192 216 E C 2.247 178.841 176.600 -0.010 0.000 0.984 216 E CA 1.009 57.407 56.400 -0.003 0.000 0.806 216 E CB -0.121 29.573 29.700 -0.010 0.000 0.750 216 E HN 0.313 nan 8.360 nan 0.000 0.458 217 L N 0.975 122.197 121.223 -0.003 0.000 2.056 217 L HA -0.095 4.271 4.340 0.044 0.000 0.207 217 L C 2.202 179.067 176.870 -0.010 0.000 1.078 217 L CA 2.114 56.947 54.840 -0.012 0.000 0.749 217 L CB -0.914 41.154 42.059 0.016 0.000 0.901 217 L HN 0.080 nan 8.230 nan 0.000 0.433 218 T N 0.669 115.231 114.554 0.012 0.000 2.624 218 T HA -0.207 4.170 4.350 0.044 0.000 0.268 218 T C 1.701 176.398 174.700 -0.005 0.000 1.041 218 T CA 1.908 64.014 62.100 0.011 0.000 1.159 218 T CB -0.436 68.451 68.868 0.031 0.000 0.863 218 T HN 0.423 nan 8.240 nan 0.000 0.434 219 N N 0.945 119.642 118.700 -0.004 0.000 2.166 219 N HA -0.039 4.728 4.740 0.044 0.000 0.186 219 N C 1.814 177.310 175.510 -0.024 0.000 1.019 219 N CA 0.994 54.038 53.050 -0.010 0.000 0.856 219 N CB -0.208 38.275 38.487 -0.007 0.000 0.993 219 N HN 0.469 nan 8.380 nan 0.000 0.426 220 K N 0.452 120.831 120.400 -0.034 0.000 2.148 220 K HA 0.070 4.416 4.320 0.044 0.000 0.204 220 K C 1.981 178.542 176.600 -0.065 0.000 1.050 220 K CA 0.644 56.901 56.287 -0.049 0.000 0.942 220 K CB 0.019 32.483 32.500 -0.059 0.000 0.724 220 K HN 0.175 nan 8.250 nan 0.000 0.446 221 I N 1.391 121.916 120.570 -0.076 0.000 2.353 221 I HA -0.214 3.982 4.170 0.044 0.000 0.248 221 I C 1.541 177.602 176.117 -0.093 0.000 1.119 221 I CA 0.778 62.007 61.300 -0.119 0.000 1.417 221 I CB -0.201 37.708 38.000 -0.152 0.000 1.078 221 I HN 0.152 nan 8.210 nan 0.000 0.421 222 N N 0.631 119.302 118.700 -0.048 0.000 2.381 222 N HA -0.122 4.645 4.740 0.044 0.000 0.182 222 N C 1.992 177.491 175.510 -0.018 0.000 1.025 222 N CA 1.545 54.583 53.050 -0.020 0.000 0.888 222 N CB -0.235 38.253 38.487 0.001 0.000 0.965 222 N HN 0.372 nan 8.380 nan 0.000 0.438 223 S N -0.313 115.371 115.700 -0.027 0.000 2.453 223 S HA -0.087 4.410 4.470 0.044 0.000 0.231 223 S C 1.942 176.529 174.600 -0.023 0.000 1.005 223 S CA 1.296 59.483 58.200 -0.021 0.000 0.949 223 S CB -0.750 62.436 63.200 -0.024 0.000 0.774 223 S HN 0.433 nan 8.310 nan 0.000 0.510 224 T N -2.308 112.224 114.554 -0.036 0.000 3.007 224 T HA 0.352 4.728 4.350 0.044 0.000 0.270 224 T C 1.719 176.411 174.700 -0.013 0.000 1.107 224 T CA 1.298 63.378 62.100 -0.033 0.000 1.118 224 T CB -0.590 68.242 68.868 -0.061 0.000 0.889 224 T HN 1.179 nan 8.240 nan 0.000 0.506 225 G N 0.747 109.544 108.800 -0.004 0.000 2.253 225 G HA2 0.058 4.045 3.960 0.044 0.000 0.209 225 G HA3 0.058 4.045 3.960 0.044 0.000 0.209 225 G C 0.380 175.305 174.900 0.041 0.000 0.997 225 G CA -0.129 44.982 45.100 0.017 0.000 0.640 225 G HN 1.094 nan 8.290 nan 0.000 0.496 226 A N 0.270 123.110 122.820 0.034 0.000 2.346 226 A HA 0.652 4.998 4.320 0.044 0.000 0.252 226 A C 0.373 178.016 177.584 0.098 0.000 1.089 226 A CA 0.490 52.582 52.037 0.091 0.000 0.797 226 A CB 0.341 19.344 19.000 0.005 0.000 1.047 226 A HN 0.365 nan 8.150 nan 0.000 0.494 227 K N 0.866 121.380 120.400 0.189 0.000 2.507 227 K HA 0.344 4.691 4.320 0.044 0.000 0.253 227 K C -1.395 175.340 176.600 0.224 0.000 0.969 227 K CA -0.629 55.757 56.287 0.166 0.000 0.908 227 K CB 1.584 34.172 32.500 0.147 0.000 1.127 227 K HN 0.509 nan 8.250 nan 0.000 0.437 228 L N 3.094 124.403 121.223 0.144 0.000 2.462 228 L HA -0.014 4.352 4.340 0.044 0.000 0.272 228 L C 1.311 178.264 176.870 0.138 0.000 1.166 228 L CA 0.921 55.847 54.840 0.143 0.000 0.880 228 L CB 0.636 42.735 42.059 0.066 0.000 1.142 228 L HN 0.663 nan 8.230 nan 0.000 0.473 229 Q N 3.977 123.844 119.800 0.111 0.000 2.134 229 Q HA 0.065 4.431 4.340 0.044 0.000 0.195 229 Q C -0.974 175.127 176.000 0.168 0.000 0.958 229 Q CA 1.049 56.928 55.803 0.126 0.000 0.840 229 Q CB 0.393 29.188 28.738 0.094 0.000 0.918 229 Q HN 0.770 nan 8.270 nan 0.000 0.467 230 Y N -2.582 117.776 120.300 0.096 0.000 2.592 230 Y HA 0.653 5.229 4.550 0.043 0.000 0.334 230 Y C -1.538 174.409 175.900 0.078 0.000 1.136 230 Y CA -1.373 56.769 58.100 0.070 0.000 1.042 230 Y CB 1.135 39.622 38.460 0.045 0.000 1.325 230 Y HN -0.084 nan 8.280 nan 0.000 0.457 231 I N 2.768 123.514 120.570 0.293 0.000 2.644 231 I HA 0.436 4.632 4.170 0.044 0.000 0.291 231 I C -1.876 174.363 176.117 0.204 0.000 1.180 231 I CA -0.418 61.014 61.300 0.220 0.000 1.040 231 I CB 2.099 40.165 38.000 0.111 0.000 1.255 231 I HN 0.879 nan 8.210 nan 0.000 0.422 232 Q N 6.025 125.939 119.800 0.189 0.000 2.345 232 Q HA 0.356 4.722 4.340 0.044 0.000 0.275 232 Q C -1.572 174.477 176.000 0.081 0.000 1.063 232 Q CA -0.981 54.888 55.803 0.109 0.000 0.819 232 Q CB 3.237 32.009 28.738 0.057 0.000 1.356 232 Q HN 0.498 nan 8.270 nan 0.000 0.418 233 K N 3.168 123.592 120.400 0.039 0.000 2.253 233 K HA 0.377 4.724 4.320 0.044 0.000 0.277 233 K C -1.124 175.492 176.600 0.026 0.000 1.053 233 K CA -0.356 55.937 56.287 0.011 0.000 0.892 233 K CB 0.602 33.107 32.500 0.008 0.000 1.102 233 K HN 0.431 nan 8.250 nan 0.000 0.469 234 L N 6.488 127.748 121.223 0.062 0.000 2.366 234 L HA 0.222 4.589 4.340 0.044 0.000 0.266 234 L C 0.030 176.926 176.870 0.043 0.000 1.010 234 L CA 0.039 54.905 54.840 0.044 0.000 0.879 234 L CB 0.375 42.454 42.059 0.034 0.000 1.228 234 L HN 0.984 nan 8.230 nan 0.000 0.439 235 N N 2.307 121.016 118.700 0.014 0.000 2.639 235 N HA -0.288 4.479 4.740 0.044 0.000 0.188 235 N C 0.647 176.157 175.510 0.000 0.000 0.541 235 N CA 2.166 55.223 53.050 0.011 0.000 1.646 235 N CB -0.624 37.876 38.487 0.021 0.000 1.456 235 N HN 0.780 nan 8.380 nan 0.000 0.391 236 N N 1.956 120.648 118.700 -0.012 0.000 2.204 236 N HA 0.122 4.888 4.740 0.044 0.000 0.219 236 N C 0.050 175.507 175.510 -0.089 0.000 1.151 236 N CA 0.152 53.184 53.050 -0.030 0.000 0.867 236 N CB 0.671 39.151 38.487 -0.012 0.000 1.043 236 N HN 0.493 nan 8.380 nan 0.000 0.516 237 R N 0.240 120.662 120.500 -0.130 0.000 2.686 237 R HA 0.541 4.908 4.340 0.044 0.000 0.283 237 R C -1.352 174.731 176.300 -0.363 0.000 0.978 237 R CA -0.663 55.250 56.100 -0.311 0.000 0.897 237 R CB 1.250 31.289 30.300 -0.434 0.000 1.192 237 R HN -0.033 nan 8.270 nan 0.000 0.457 238 I N 4.204 124.362 120.570 -0.685 0.000 2.353 238 I HA 0.322 4.519 4.170 0.044 0.000 0.293 238 I C -0.817 174.776 176.117 -0.872 0.000 0.992 238 I CA -0.085 60.775 61.300 -0.733 0.000 1.268 238 I CB 1.080 38.410 38.000 -1.116 0.000 1.387 238 I HN 0.438 nan 8.210 nan 0.000 0.478 239 F N 6.973 126.709 119.950 -0.356 0.000 2.495 239 F HA 0.741 5.294 4.527 0.044 0.000 0.327 239 F C -0.091 175.700 175.800 -0.015 0.000 1.103 239 F CA -0.801 57.103 58.000 -0.160 0.000 0.949 239 F CB 1.536 40.545 39.000 0.016 0.000 1.142 239 F HN 0.248 nan 8.300 nan 0.000 0.457 240 L N 1.056 122.331 121.223 0.087 0.000 2.491 240 L HA 1.099 5.465 4.340 0.044 0.000 0.254 240 L C -1.624 175.030 176.870 -0.360 0.000 1.048 240 L CA -1.033 53.739 54.840 -0.113 0.000 0.855 240 L CB 2.264 44.312 42.059 -0.018 0.000 1.466 240 L HN 0.660 nan 8.230 nan 0.000 0.409 241 A N 1.206 123.644 122.820 -0.637 0.000 2.589 241 A HA 0.913 5.259 4.320 0.044 0.000 0.296 241 A C -1.377 176.059 177.584 -0.246 0.000 1.062 241 A CA -0.357 51.357 52.037 -0.539 0.000 0.686 241 A CB 1.548 20.073 19.000 -0.791 0.000 1.282 241 A HN 1.334 nan 8.150 nan 0.000 0.404 242 F N -1.268 118.523 119.950 -0.266 0.000 2.741 242 F HA 0.782 5.335 4.527 0.044 0.000 0.311 242 F C -1.947 173.751 175.800 -0.170 0.000 1.149 242 F CA -1.330 56.587 58.000 -0.138 0.000 0.930 242 F CB 0.790 39.755 39.000 -0.059 0.000 1.312 242 F HN 0.467 nan 8.300 nan 0.000 0.450 243 Y N 2.070 122.471 120.300 0.168 0.000 2.360 243 Y HA 0.731 5.308 4.550 0.045 0.000 0.337 243 Y C -0.231 175.816 175.900 0.245 0.000 1.039 243 Y CA -0.882 57.275 58.100 0.095 0.000 1.109 243 Y CB 1.892 40.385 38.460 0.055 0.000 1.201 243 Y HN 0.501 nan 8.280 nan 0.000 0.458 244 I N 3.419 124.190 120.570 0.335 0.000 2.382 244 I HA 0.482 4.679 4.170 0.044 0.000 0.286 244 I C 0.745 176.974 176.117 0.187 0.000 1.002 244 I CA -0.439 61.017 61.300 0.259 0.000 1.135 244 I CB 1.135 39.285 38.000 0.250 0.000 1.288 244 I HN 0.893 nan 8.210 nan 0.000 0.448 245 G N 6.340 115.226 108.800 0.143 0.000 2.622 245 G HA2 -0.364 3.623 3.960 0.044 0.000 0.307 245 G HA3 -0.364 3.623 3.960 0.044 0.000 0.307 245 G C 0.554 175.527 174.900 0.122 0.000 1.226 245 G CA 0.440 45.599 45.100 0.099 0.000 0.997 245 G HN 0.598 nan 8.290 nan 0.000 0.551 246 K N -0.035 120.433 120.400 0.113 0.000 2.374 246 K HA 0.513 4.859 4.320 0.044 0.000 0.196 246 K C 0.513 177.256 176.600 0.238 0.000 1.023 246 K CA 0.226 56.597 56.287 0.141 0.000 1.103 246 K CB 0.759 33.307 32.500 0.079 0.000 0.848 246 K HN 0.359 nan 8.250 nan 0.000 0.528 247 V N 1.762 121.791 119.914 0.191 0.000 2.432 247 V HA 0.276 4.423 4.120 0.044 0.000 0.275 247 V C 0.012 176.074 176.094 -0.054 0.000 1.043 247 V CA -0.857 61.491 62.300 0.079 0.000 0.925 247 V CB 1.312 33.145 31.823 0.016 0.000 0.985 247 V HN 0.105 nan 8.190 nan 0.000 0.466 248 R N 4.515 124.862 120.500 -0.256 0.000 2.207 248 R HA 0.625 4.992 4.340 0.044 0.000 0.334 248 R C -1.572 174.409 176.300 -0.532 0.000 1.013 248 R CA -0.575 55.111 56.100 -0.691 0.000 0.858 248 R CB 0.663 30.468 30.300 -0.825 0.000 1.094 248 R HN 0.580 nan 8.270 nan 0.000 0.457 249 L N 6.436 127.202 121.223 -0.762 0.000 2.346 249 L HA 0.582 4.949 4.340 0.044 0.000 0.274 249 L C -0.072 176.396 176.870 -0.671 0.000 1.007 249 L CA -0.697 53.718 54.840 -0.708 0.000 0.818 249 L CB 1.661 43.192 42.059 -0.879 0.000 1.284 249 L HN 0.592 nan 8.230 nan 0.000 0.424 250 I N -1.912 118.463 120.570 -0.326 0.000 2.892 250 I HA 0.933 5.129 4.170 0.044 0.000 0.306 250 I C -1.316 174.800 176.117 -0.001 0.000 1.078 250 I CA -0.442 60.757 61.300 -0.168 0.000 1.032 250 I CB 2.442 40.392 38.000 -0.084 0.000 1.229 250 I HN 0.493 nan 8.210 nan 0.000 0.435 251 D N 1.803 122.242 120.400 0.064 0.000 2.622 251 D HA 0.481 5.147 4.640 0.044 0.000 0.255 251 D C -1.947 174.320 176.300 -0.055 0.000 1.246 251 D CA -0.363 53.709 54.000 0.120 0.000 0.795 251 D CB 2.393 43.404 40.800 0.352 0.000 1.369 251 D HN 0.971 nan 8.370 nan 0.000 0.425 252 N N -0.072 118.536 118.700 -0.154 0.000 2.405 252 N HA 0.721 5.488 4.740 0.044 0.000 0.274 252 N C -1.572 173.690 175.510 -0.414 0.000 1.170 252 N CA -0.765 51.899 53.050 -0.643 0.000 0.848 252 N CB 1.470 39.382 38.487 -0.959 0.000 1.629 252 N HN 0.252 nan 8.380 nan 0.000 0.481 253 F N -1.531 118.171 119.950 -0.414 0.000 2.741 253 F HA 0.561 5.114 4.527 0.042 0.000 0.311 253 F C -1.652 173.963 175.800 -0.309 0.000 1.149 253 F CA -1.442 56.395 58.000 -0.272 0.000 0.930 253 F CB 0.547 39.463 39.000 -0.141 0.000 1.312 253 F HN 0.274 nan 8.300 nan 0.000 0.450 254 L N 3.244 124.513 121.223 0.077 0.000 2.455 254 L HA 0.195 4.561 4.340 0.044 0.000 0.272 254 L C 1.811 178.729 176.870 0.081 0.000 1.174 254 L CA 0.164 55.010 54.840 0.010 0.000 0.869 254 L CB 0.333 42.412 42.059 0.033 0.000 1.130 254 L HN 0.821 nan 8.230 nan 0.000 0.474 255 K N 2.752 123.128 120.400 -0.040 0.000 2.074 255 K HA -0.239 4.107 4.320 0.044 0.000 0.209 255 K C 1.471 178.160 176.600 0.149 0.000 1.048 255 K CA 1.740 58.012 56.287 -0.024 0.000 0.926 255 K CB 0.302 32.778 32.500 -0.039 0.000 0.713 255 K HN 0.659 nan 8.250 nan 0.000 0.444 256 E N -0.028 120.233 120.200 0.100 0.000 2.150 256 E HA -0.096 4.281 4.350 0.044 0.000 0.193 256 E C 1.669 178.329 176.600 0.100 0.000 0.985 256 E CA 1.950 58.410 56.400 0.100 0.000 0.814 256 E CB -0.130 29.607 29.700 0.061 0.000 0.752 256 E HN 0.507 nan 8.360 nan 0.000 0.466 257 T N -3.408 111.202 114.554 0.092 0.000 3.031 257 T HA 0.353 4.729 4.350 0.044 0.000 0.254 257 T C 1.213 175.932 174.700 0.032 0.000 1.060 257 T CA 0.505 62.638 62.100 0.056 0.000 1.135 257 T CB -0.355 68.535 68.868 0.038 0.000 0.896 257 T HN 0.362 nan 8.240 nan 0.000 0.472 258 G N 2.474 111.308 108.800 0.057 0.000 2.750 258 G HA2 -0.094 3.893 3.960 0.044 0.000 0.228 258 G HA3 -0.094 3.893 3.960 0.044 0.000 0.228 258 G C -2.846 171.728 174.900 -0.542 0.000 1.367 258 G CA -0.538 44.435 45.100 -0.211 0.000 0.871 258 G HN 0.455 nan 8.290 nan 0.000 0.560 259 P HA 0.331 nan 4.420 nan 0.000 0.244 259 P C 0.400 177.601 177.300 -0.165 0.000 1.769 259 P CA 0.309 63.128 63.100 -0.468 0.000 1.102 259 P CB -0.037 31.512 31.700 -0.252 0.000 1.937 260 S N 1.118 116.755 115.700 -0.106 0.000 2.632 260 S HA 0.358 4.854 4.470 0.044 0.000 0.267 260 S C 0.560 175.140 174.600 -0.034 0.000 1.276 260 S CA -0.557 57.610 58.200 -0.055 0.000 0.998 260 S CB 0.272 63.454 63.200 -0.030 0.000 0.953 260 S HN 0.305 nan 8.310 nan 0.000 0.547 261 C N 0.000 119.285 119.300 -0.026 0.000 2.653 261 C HA 0.000 4.486 4.460 0.044 0.000 0.325 261 C CA 0.000 59.006 59.018 -0.020 0.000 1.963 261 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 261 C HN 0.000 nan 8.230 nan 0.000 0.568