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 1nvm_1_E DATA FIRST_RESID 2 DATA SEQUENCE TFNPSKKLYI SDVTLRDGSH AIRHQYTLDD VRAIARALDK AKVDSIEVAH DATA SEQUENCE GDGLQGSSFN YGFGRHTDLE YIEAVAGEIS HAQIATLLLP GIGSVHDLKN DATA SEQUENCE AYQAGARVVR VATHCTEADV SKQHIEYARN LGMDTVGFLM MSHMIPAEKL DATA SEQUENCE AEQGKLMESY GATCIYMADS GGAMSMNDIR DRMRAFKAVL KPETQVGMHA DATA SEQUENCE HHNLSLGVAN SIVAVEEGCD RVDASLAGMG AGAGNAPLEV FIAVAERLGW DATA SEQUENCE NHGTDLYTLM DAADDIVRPL QDRPVRVDRE TLGLGYAGVY SSFLRHAEIA DATA SEQUENCE AAKYNLKTLD ILVELGHRRM VGGQEDMIVD VALDLLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.076 0.000 1.109 2 T CA 0.000 62.127 62.100 0.046 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 F N 3.856 123.795 119.950 -0.018 0.000 2.410 3 F HA 0.603 5.130 4.527 0.000 0.000 0.334 3 F C 0.195 175.969 175.800 -0.042 0.000 1.134 3 F CA -0.141 57.837 58.000 -0.037 0.000 1.227 3 F CB 0.537 39.521 39.000 -0.027 0.000 1.194 3 F HN 0.276 nan 8.300 nan 0.000 0.571 4 N N 6.343 124.276 118.700 -1.278 0.000 2.478 4 N HA 0.288 5.029 4.740 0.000 0.000 0.291 4 N C -2.633 172.179 175.510 -1.163 0.000 1.090 4 N CA -1.573 50.892 53.050 -0.975 0.000 0.911 4 N CB 2.576 40.798 38.487 -0.441 0.000 1.546 4 N HN 0.354 nan 8.380 nan 0.000 0.500 5 P HA 0.112 nan 4.420 nan 0.000 0.261 5 P C 0.772 177.951 177.300 -0.202 0.000 1.268 5 P CA 0.195 63.012 63.100 -0.472 0.000 0.833 5 P CB 0.277 31.922 31.700 -0.092 0.000 1.231 6 S N -1.013 114.580 115.700 -0.179 0.000 2.527 6 S HA 0.014 4.484 4.470 0.000 0.000 0.222 6 S C 1.076 175.618 174.600 -0.097 0.000 0.985 6 S CA -0.186 57.959 58.200 -0.092 0.000 0.921 6 S CB -0.621 62.534 63.200 -0.076 0.000 0.772 6 S HN 0.077 nan 8.310 nan 0.000 0.529 7 K N 2.902 123.210 120.400 -0.153 0.000 2.504 7 K HA -0.050 4.270 4.320 0.000 0.000 0.278 7 K C 0.040 176.604 176.600 -0.060 0.000 1.025 7 K CA 0.136 56.351 56.287 -0.119 0.000 1.093 7 K CB 0.317 32.714 32.500 -0.171 0.000 0.873 7 K HN 0.206 nan 8.250 nan 0.000 0.483 8 K N 5.764 126.154 120.400 -0.017 0.000 2.379 8 K HA 0.080 4.400 4.320 0.000 0.000 0.284 8 K C -0.431 176.209 176.600 0.066 0.000 1.044 8 K CA -0.277 56.026 56.287 0.026 0.000 0.974 8 K CB 0.397 32.919 32.500 0.036 0.000 0.962 8 K HN 0.526 nan 8.250 nan 0.000 0.474 9 L N 4.180 125.472 121.223 0.115 0.000 2.399 9 L HA 0.225 4.565 4.340 0.000 0.000 0.266 9 L C -0.262 176.744 176.870 0.226 0.000 1.114 9 L CA -0.932 54.014 54.840 0.177 0.000 0.804 9 L CB 0.395 42.615 42.059 0.269 0.000 1.146 9 L HN 0.575 nan 8.230 nan 0.000 0.451 10 Y N 3.259 123.615 120.300 0.094 0.000 2.353 10 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 10 Y C -0.407 175.563 175.900 0.117 0.000 0.972 10 Y CA -0.935 57.223 58.100 0.097 0.000 1.157 10 Y CB 0.681 39.181 38.460 0.065 0.000 1.157 10 Y HN 0.223 nan 8.280 nan 0.000 0.495 11 I N 5.921 126.567 120.570 0.127 0.000 2.307 11 I HA 0.162 4.332 4.170 0.000 0.000 0.289 11 I C 0.026 176.212 176.117 0.114 0.000 1.021 11 I CA -0.309 61.084 61.300 0.155 0.000 1.224 11 I CB 0.780 38.867 38.000 0.144 0.000 1.376 11 I HN 0.601 nan 8.210 nan 0.000 0.470 12 S N 6.389 122.231 115.700 0.237 0.000 2.461 12 S HA 0.204 4.674 4.470 0.000 0.000 0.322 12 S C -0.302 174.378 174.600 0.133 0.000 1.063 12 S CA -0.693 57.655 58.200 0.247 0.000 1.120 12 S CB 0.429 63.883 63.200 0.423 0.000 0.968 12 S HN 0.621 nan 8.310 nan 0.000 0.467 13 D N 3.563 124.011 120.400 0.080 0.000 2.256 13 D HA 0.194 4.835 4.640 0.000 0.000 0.250 13 D C 0.817 177.140 176.300 0.039 0.000 1.093 13 D CA -0.395 53.630 54.000 0.042 0.000 0.882 13 D CB 1.573 42.386 40.800 0.021 0.000 1.185 13 D HN 0.499 nan 8.370 nan 0.000 0.437 14 V N 1.086 121.019 119.914 0.030 0.000 3.070 14 V HA 0.147 4.267 4.120 0.000 0.000 0.345 14 V C 1.437 177.552 176.094 0.034 0.000 1.403 14 V CA -0.273 62.052 62.300 0.042 0.000 1.155 14 V CB -0.060 31.822 31.823 0.098 0.000 1.140 14 V HN 0.486 nan 8.190 nan 0.000 0.505 15 T N 1.852 116.414 114.554 0.013 0.000 2.759 15 T HA 0.009 4.360 4.350 0.000 0.000 0.269 15 T C 1.440 176.158 174.700 0.029 0.000 1.042 15 T CA 2.051 64.167 62.100 0.026 0.000 1.140 15 T CB -0.280 68.585 68.868 -0.005 0.000 0.864 15 T HN 0.519 nan 8.240 nan 0.000 0.455 16 L N 0.169 121.351 121.223 -0.068 0.000 2.629 16 L HA 0.316 4.656 4.340 0.000 0.000 0.230 16 L C 2.236 179.069 176.870 -0.061 0.000 1.151 16 L CA 0.003 54.743 54.840 -0.168 0.000 0.924 16 L CB -0.060 41.825 42.059 -0.290 0.000 1.137 16 L HN 0.033 nan 8.230 nan 0.000 0.457 17 R N -0.263 120.239 120.500 0.003 0.000 3.609 17 R HA 0.006 4.346 4.340 0.000 0.000 0.149 17 R C 1.330 177.629 176.300 -0.002 0.000 0.948 17 R CA 0.456 56.550 56.100 -0.009 0.000 1.014 17 R CB -0.296 29.991 30.300 -0.021 0.000 1.404 17 R HN 0.015 nan 8.270 nan 0.000 0.493 18 D N 0.353 120.799 120.400 0.077 0.000 2.144 18 D HA -0.068 4.572 4.640 0.000 0.000 0.199 18 D C 1.501 177.895 176.300 0.157 0.000 0.984 18 D CA 1.554 55.663 54.000 0.181 0.000 0.834 18 D CB -0.211 40.752 40.800 0.272 0.000 0.955 18 D HN 0.509 nan 8.370 nan 0.000 0.465 19 G N -0.159 108.713 108.800 0.119 0.000 2.448 19 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 19 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 19 G C 1.673 176.587 174.900 0.024 0.000 1.127 19 G CA 1.047 46.218 45.100 0.118 0.000 0.766 19 G HN 0.316 nan 8.290 nan 0.000 0.552 20 S N -0.086 115.629 115.700 0.025 0.000 2.387 20 S HA -0.207 4.264 4.470 0.000 0.000 0.230 20 S C 2.200 176.546 174.600 -0.424 0.000 1.035 20 S CA 1.482 59.574 58.200 -0.180 0.000 1.014 20 S CB -0.464 62.719 63.200 -0.028 0.000 0.836 20 S HN 0.573 nan 8.310 nan 0.000 0.466 21 H N 0.937 119.895 119.070 -0.187 0.000 2.352 21 H HA -0.033 4.523 4.556 0.000 0.000 0.299 21 H C 2.475 177.642 175.328 -0.267 0.000 1.097 21 H CA 1.487 57.400 56.048 -0.224 0.000 1.311 21 H CB -0.935 28.838 29.762 0.019 0.000 1.377 21 H HN 0.552 nan 8.280 nan 0.000 0.504 22 A N 0.553 123.340 122.820 -0.055 0.000 2.015 22 A HA -0.056 4.264 4.320 0.000 0.000 0.219 22 A C 2.295 179.767 177.584 -0.187 0.000 1.163 22 A CA 0.960 52.944 52.037 -0.089 0.000 0.646 22 A CB -0.419 18.555 19.000 -0.043 0.000 0.806 22 A HN 0.418 nan 8.150 nan 0.000 0.448 23 I N -1.615 118.762 120.570 -0.323 0.000 3.904 23 I HA 0.166 4.337 4.170 0.000 0.000 0.333 23 I C 0.048 175.959 176.117 -0.344 0.000 1.361 23 I CA -0.204 60.885 61.300 -0.352 0.000 1.116 23 I CB -0.163 37.501 38.000 -0.560 0.000 1.028 23 I HN 0.286 nan 8.210 nan 0.000 0.398 24 R N 1.745 121.995 120.500 -0.418 0.000 3.416 24 R HA -0.218 4.122 4.340 0.000 0.000 0.263 24 R C -0.350 175.720 176.300 -0.383 0.000 1.053 24 R CA 0.836 56.674 56.100 -0.438 0.000 0.705 24 R CB -2.477 27.720 30.300 -0.171 0.000 1.124 24 R HN 0.650 nan 8.270 nan 0.000 0.444 25 H N -2.138 116.846 119.070 -0.142 0.000 2.791 25 H HA -0.150 4.406 4.556 0.000 0.000 0.302 25 H C 0.196 175.538 175.328 0.024 0.000 1.198 25 H CA 1.154 57.139 56.048 -0.104 0.000 1.145 25 H CB -0.997 28.726 29.762 -0.065 0.000 1.385 25 H HN 0.487 nan 8.280 nan 0.000 0.409 26 Q N -0.310 119.459 119.800 -0.051 0.000 2.201 26 Q HA 0.126 4.467 4.340 0.000 0.000 0.236 26 Q C 0.116 176.171 176.000 0.091 0.000 0.857 26 Q CA -0.243 55.588 55.803 0.047 0.000 1.025 26 Q CB 0.109 28.847 28.738 0.000 0.000 1.124 26 Q HN 0.367 nan 8.270 nan 0.000 0.473 27 Y N 1.903 122.269 120.300 0.110 0.000 2.702 27 Y HA -0.049 4.501 4.550 0.000 0.000 0.336 27 Y C 1.612 177.717 175.900 0.340 0.000 1.235 27 Y CA 0.231 58.403 58.100 0.120 0.000 1.492 27 Y CB 0.331 38.742 38.460 -0.081 0.000 1.308 27 Y HN -0.010 nan 8.280 nan 0.000 0.589 28 T N 0.019 114.840 114.554 0.445 0.000 2.847 28 T HA 0.340 4.690 4.350 0.000 0.000 0.279 28 T C 1.199 176.096 174.700 0.329 0.000 0.984 28 T CA -0.814 61.524 62.100 0.397 0.000 0.988 28 T CB 0.703 69.716 68.868 0.242 0.000 1.040 28 T HN 0.611 nan 8.240 nan 0.000 0.528 29 L N -0.007 121.299 121.223 0.140 0.000 2.093 29 L HA 0.008 4.348 4.340 0.000 0.000 0.208 29 L C 2.547 179.441 176.870 0.040 0.000 1.085 29 L CA 1.582 56.428 54.840 0.011 0.000 0.755 29 L CB -0.686 41.258 42.059 -0.193 0.000 0.904 29 L HN 0.804 nan 8.230 nan 0.000 0.435 30 D N 0.056 120.489 120.400 0.054 0.000 2.144 30 D HA -0.201 4.439 4.640 0.000 0.000 0.199 30 D C 1.699 178.024 176.300 0.042 0.000 0.984 30 D CA 1.086 55.111 54.000 0.041 0.000 0.834 30 D CB 0.166 40.995 40.800 0.048 0.000 0.955 30 D HN 0.198 nan 8.370 nan 0.000 0.465 31 D N -0.305 120.142 120.400 0.078 0.000 2.097 31 D HA -0.148 4.492 4.640 0.000 0.000 0.195 31 D C 2.369 178.632 176.300 -0.061 0.000 0.989 31 D CA 1.753 55.788 54.000 0.060 0.000 0.827 31 D CB -0.580 40.336 40.800 0.193 0.000 0.966 31 D HN 0.353 nan 8.370 nan 0.000 0.456 32 V N -0.549 119.307 119.914 -0.096 0.000 2.515 32 V HA -0.126 3.994 4.120 0.000 0.000 0.250 32 V C 2.133 178.169 176.094 -0.096 0.000 1.058 32 V CA 1.208 63.392 62.300 -0.193 0.000 1.064 32 V CB -0.542 31.177 31.823 -0.174 0.000 0.675 32 V HN -0.004 nan 8.190 nan 0.000 0.461 33 R N 1.031 121.507 120.500 -0.039 0.000 2.075 33 R HA 0.099 4.439 4.340 0.000 0.000 0.232 33 R C 2.613 178.895 176.300 -0.029 0.000 1.126 33 R CA 1.493 57.577 56.100 -0.028 0.000 0.963 33 R CB -0.727 29.565 30.300 -0.013 0.000 0.858 33 R HN 0.609 nan 8.270 nan 0.000 0.435 34 A N 1.216 124.022 122.820 -0.024 0.000 1.902 34 A HA -0.135 4.185 4.320 0.000 0.000 0.217 34 A C 2.145 179.712 177.584 -0.029 0.000 1.181 34 A CA 1.241 53.268 52.037 -0.017 0.000 0.623 34 A CB -0.445 18.553 19.000 -0.003 0.000 0.818 34 A HN 0.174 nan 8.150 nan 0.000 0.443 35 I N -0.436 120.100 120.570 -0.056 0.000 2.252 35 I HA -0.220 3.950 4.170 0.000 0.000 0.245 35 I C 2.956 179.037 176.117 -0.059 0.000 1.102 35 I CA 0.912 62.172 61.300 -0.066 0.000 1.385 35 I CB -0.295 37.631 38.000 -0.123 0.000 1.064 35 I HN 0.350 nan 8.210 nan 0.000 0.414 36 A N 0.791 123.570 122.820 -0.067 0.000 1.902 36 A HA -0.206 4.114 4.320 0.000 0.000 0.217 36 A C 2.406 179.977 177.584 -0.022 0.000 1.181 36 A CA 1.423 53.433 52.037 -0.045 0.000 0.623 36 A CB -0.570 18.402 19.000 -0.046 0.000 0.818 36 A HN 0.280 nan 8.150 nan 0.000 0.443 37 R N -0.687 119.802 120.500 -0.018 0.000 2.091 37 R HA -0.155 4.185 4.340 0.000 0.000 0.238 37 R C 2.490 178.789 176.300 -0.003 0.000 1.136 37 R CA 1.352 57.448 56.100 -0.006 0.000 0.959 37 R CB -0.463 29.834 30.300 -0.005 0.000 0.856 37 R HN 0.538 nan 8.270 nan 0.000 0.437 38 A N 0.999 123.815 122.820 -0.007 0.000 1.898 38 A HA -0.112 4.208 4.320 0.000 0.000 0.216 38 A C 2.182 179.765 177.584 -0.001 0.000 1.181 38 A CA 1.062 53.097 52.037 -0.003 0.000 0.620 38 A CB -0.479 18.517 19.000 -0.008 0.000 0.819 38 A HN 0.184 nan 8.150 nan 0.000 0.442 39 L N -0.711 120.509 121.223 -0.005 0.000 2.083 39 L HA -0.186 4.154 4.340 0.000 0.000 0.209 39 L C 2.325 179.204 176.870 0.015 0.000 1.083 39 L CA 1.655 56.496 54.840 0.003 0.000 0.752 39 L CB -0.491 41.567 42.059 -0.002 0.000 0.899 39 L HN 0.403 nan 8.230 nan 0.000 0.433 40 D N 0.236 120.647 120.400 0.018 0.000 2.117 40 D HA -0.221 4.419 4.640 0.000 0.000 0.198 40 D C 2.206 178.513 176.300 0.010 0.000 0.982 40 D CA 1.092 55.116 54.000 0.041 0.000 0.828 40 D CB 0.111 40.935 40.800 0.040 0.000 0.967 40 D HN 0.085 nan 8.370 nan 0.000 0.464 41 K N -0.146 120.254 120.400 0.000 0.000 2.097 41 K HA -0.075 4.245 4.320 0.000 0.000 0.206 41 K C 1.750 178.332 176.600 -0.031 0.000 1.049 41 K CA 1.277 57.556 56.287 -0.014 0.000 0.933 41 K CB -0.151 32.350 32.500 0.002 0.000 0.717 41 K HN 0.107 nan 8.250 nan 0.000 0.442 42 A N 0.983 123.794 122.820 -0.015 0.000 2.206 42 A HA 0.006 4.326 4.320 0.000 0.000 0.211 42 A C 0.160 177.719 177.584 -0.043 0.000 1.158 42 A CA 0.760 52.792 52.037 -0.009 0.000 0.761 42 A CB -0.205 18.804 19.000 0.015 0.000 0.801 42 A HN 0.452 nan 8.150 nan 0.000 0.473 43 K N -1.042 119.294 120.400 -0.107 0.000 3.167 43 K HA -0.122 4.198 4.320 0.000 0.000 0.272 43 K C 0.176 176.768 176.600 -0.013 0.000 1.137 43 K CA 0.531 56.664 56.287 -0.256 0.000 0.800 43 K CB -2.667 29.575 32.500 -0.431 0.000 1.253 43 K HN 0.826 nan 8.250 nan 0.000 0.497 44 V N -2.258 117.689 119.914 0.056 0.000 3.096 44 V HA 0.044 4.164 4.120 0.000 0.000 0.306 44 V C 1.463 177.588 176.094 0.051 0.000 1.088 44 V CA 0.095 62.427 62.300 0.054 0.000 1.129 44 V CB 1.013 32.859 31.823 0.038 0.000 1.014 44 V HN 0.158 nan 8.190 nan 0.000 0.486 45 D N 1.178 121.504 120.400 -0.123 0.000 2.194 45 D HA 0.038 4.678 4.640 0.000 0.000 0.204 45 D C 0.951 177.095 176.300 -0.260 0.000 0.964 45 D CA 1.725 55.511 54.000 -0.356 0.000 0.846 45 D CB 0.488 40.629 40.800 -1.097 0.000 0.962 45 D HN 0.879 nan 8.370 nan 0.000 0.490 46 S N -0.460 115.166 115.700 -0.124 0.000 2.579 46 S HA 0.603 5.073 4.470 0.000 0.000 0.272 46 S C -0.975 173.647 174.600 0.035 0.000 1.141 46 S CA -0.909 57.297 58.200 0.010 0.000 0.843 46 S CB 2.038 65.327 63.200 0.149 0.000 1.122 46 S HN 0.012 nan 8.310 nan 0.000 0.468 47 I N 1.472 122.058 120.570 0.027 0.000 2.439 47 I HA 0.377 4.547 4.170 0.000 0.000 0.283 47 I C -0.119 176.002 176.117 0.007 0.000 1.023 47 I CA -0.289 61.017 61.300 0.011 0.000 1.100 47 I CB 1.693 39.688 38.000 -0.007 0.000 1.238 47 I HN 0.778 nan 8.210 nan 0.000 0.445 48 E N 5.989 126.193 120.200 0.007 0.000 2.289 48 E HA 0.477 4.827 4.350 0.000 0.000 0.278 48 E C -1.392 175.192 176.600 -0.027 0.000 1.032 48 E CA -0.413 55.983 56.400 -0.007 0.000 0.854 48 E CB 1.319 31.013 29.700 -0.011 0.000 1.046 48 E HN 0.331 nan 8.360 nan 0.000 0.409 49 V N 3.136 123.038 119.914 -0.021 0.000 2.569 49 V HA 0.818 4.939 4.120 0.000 0.000 0.301 49 V C -0.462 175.640 176.094 0.013 0.000 1.044 49 V CA -0.312 61.975 62.300 -0.022 0.000 0.874 49 V CB 1.002 32.821 31.823 -0.005 0.000 1.002 49 V HN 0.867 nan 8.190 nan 0.000 0.424 50 A N 2.911 125.741 122.820 0.018 0.000 2.452 50 A HA 0.617 4.937 4.320 0.000 0.000 0.294 50 A C -0.942 176.694 177.584 0.086 0.000 1.010 50 A CA -0.748 51.336 52.037 0.077 0.000 0.613 50 A CB 0.406 19.437 19.000 0.052 0.000 1.363 50 A HN 1.127 nan 8.150 nan 0.000 0.463 51 H N -0.057 119.036 119.070 0.038 0.000 2.913 51 H HA 0.341 4.897 4.556 0.000 0.000 0.365 51 H C 1.658 176.931 175.328 -0.092 0.000 1.155 51 H CA 1.829 57.870 56.048 -0.011 0.000 1.417 51 H CB 0.959 30.680 29.762 -0.069 0.000 1.386 51 H HN 1.004 nan 8.280 nan 0.000 0.614 52 G N 1.932 110.462 108.800 -0.449 0.000 2.469 52 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 52 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 52 G C 0.783 175.639 174.900 -0.072 0.000 1.150 52 G CA 1.252 45.965 45.100 -0.645 0.000 0.763 52 G HN 0.796 nan 8.290 nan 0.000 0.561 53 D N 0.286 120.850 120.400 0.274 0.000 2.413 53 D HA 0.431 5.071 4.640 0.000 0.000 0.237 53 D C 1.226 177.543 176.300 0.028 0.000 1.171 53 D CA 0.877 54.942 54.000 0.109 0.000 0.839 53 D CB 0.088 40.762 40.800 -0.210 0.000 0.950 53 D HN 0.541 nan 8.370 nan 0.000 0.499 54 G N 0.199 109.030 108.800 0.052 0.000 2.725 54 G HA2 -0.257 3.704 3.960 0.000 0.000 0.220 54 G HA3 -0.257 3.704 3.960 0.000 0.000 0.220 54 G C -0.311 174.606 174.900 0.027 0.000 1.357 54 G CA -1.057 44.044 45.100 0.001 0.000 0.866 54 G HN 0.212 nan 8.290 nan 0.000 0.548 55 L N 0.803 122.034 121.223 0.013 0.000 2.540 55 L HA 0.146 4.486 4.340 0.000 0.000 0.276 55 L C 1.405 178.282 176.870 0.012 0.000 1.212 55 L CA 0.687 55.545 54.840 0.030 0.000 0.893 55 L CB 0.407 42.483 42.059 0.029 0.000 1.138 55 L HN 0.749 nan 8.230 nan 0.000 0.491 56 Q N 1.584 121.392 119.800 0.014 0.000 2.494 56 Q HA -0.200 4.140 4.340 0.000 0.000 0.266 56 Q C 1.192 177.144 176.000 -0.080 0.000 1.053 56 Q CA 0.964 56.761 55.803 -0.010 0.000 1.029 56 Q CB -1.872 26.880 28.738 0.022 0.000 1.423 56 Q HN 1.070 nan 8.270 nan 0.000 0.516 57 G N 0.096 108.771 108.800 -0.208 0.000 2.511 57 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 57 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 57 G C 0.578 174.992 174.900 -0.811 0.000 1.133 57 G CA 0.571 45.414 45.100 -0.428 0.000 0.792 57 G HN 0.354 nan 8.290 nan 0.000 0.539 58 S N 0.640 115.910 115.700 -0.716 0.000 2.575 58 S HA 0.403 4.873 4.470 0.000 0.000 0.295 58 S C 0.299 174.789 174.600 -0.184 0.000 1.267 58 S CA 0.584 58.594 58.200 -0.317 0.000 1.074 58 S CB -0.026 63.220 63.200 0.077 0.000 0.829 58 S HN 1.011 nan 8.310 nan 0.000 0.497 59 S N 4.287 119.750 115.700 -0.394 0.000 2.645 59 S HA 0.398 4.868 4.470 0.000 0.000 0.268 59 S C 0.038 173.941 174.600 -1.162 0.000 1.110 59 S CA -0.806 57.040 58.200 -0.590 0.000 0.823 59 S CB -0.153 62.816 63.200 -0.384 0.000 1.091 59 S HN 0.418 nan 8.310 nan 0.000 0.466 60 F N 1.785 121.207 119.950 -0.880 0.000 2.171 60 F HA 0.040 4.567 4.527 0.000 0.000 0.300 60 F C 2.475 177.991 175.800 -0.472 0.000 1.090 60 F CA 1.794 59.416 58.000 -0.630 0.000 1.293 60 F CB -0.792 38.066 39.000 -0.236 0.000 1.013 60 F HN 0.714 nan 8.300 nan 0.000 0.486 61 N N -0.863 117.609 118.700 -0.381 0.000 2.120 61 N HA -0.207 4.533 4.740 0.000 0.000 0.188 61 N C 1.183 176.315 175.510 -0.630 0.000 1.024 61 N CA 1.592 54.270 53.050 -0.619 0.000 0.852 61 N CB -0.272 37.590 38.487 -1.042 0.000 1.003 61 N HN 0.202 nan 8.380 nan 0.000 0.424 62 Y N -1.195 119.045 120.300 -0.100 0.000 2.481 62 Y HA 0.483 5.033 4.550 0.000 0.000 0.247 62 Y C 0.943 177.078 175.900 0.391 0.000 1.151 62 Y CA -0.067 58.098 58.100 0.108 0.000 1.238 62 Y CB 0.256 38.835 38.460 0.198 0.000 1.179 62 Y HN 0.029 nan 8.280 nan 0.000 0.524 63 G N 0.278 109.215 108.800 0.228 0.000 2.911 63 G HA2 -0.120 3.841 3.960 0.000 0.000 0.686 63 G HA3 -0.120 3.841 3.960 0.000 0.000 0.686 63 G C -0.937 174.038 174.900 0.125 0.000 1.136 63 G CA -1.371 43.885 45.100 0.261 0.000 0.764 63 G HN -0.025 nan 8.290 nan 0.000 0.626 64 F N 1.254 121.328 119.950 0.206 0.000 2.389 64 F HA 0.581 5.109 4.527 0.001 0.000 0.337 64 F C 1.512 177.440 175.800 0.214 0.000 1.112 64 F CA 0.753 58.824 58.000 0.118 0.000 1.192 64 F CB 1.243 40.236 39.000 -0.012 0.000 1.185 64 F HN 0.707 nan 8.300 nan 0.000 0.552 65 G N 1.576 110.633 108.800 0.429 0.000 2.507 65 G HA2 0.233 4.193 3.960 0.000 0.000 0.271 65 G HA3 0.233 4.193 3.960 0.000 0.000 0.271 65 G C 0.740 175.784 174.900 0.240 0.000 1.189 65 G CA -0.614 44.726 45.100 0.400 0.000 0.859 65 G HN 0.763 nan 8.290 nan 0.000 0.542 66 R N -0.836 119.791 120.500 0.212 0.000 2.090 66 R HA -0.009 4.331 4.340 0.000 0.000 0.228 66 R C 0.246 176.305 176.300 -0.403 0.000 1.110 66 R CA 0.865 56.935 56.100 -0.050 0.000 0.973 66 R CB -0.044 30.269 30.300 0.023 0.000 0.869 66 R HN 0.661 nan 8.270 nan 0.000 0.440 67 H N -1.170 117.902 119.070 0.004 0.000 2.855 67 H HA 0.183 4.739 4.556 0.000 0.000 0.363 67 H C -0.345 174.870 175.328 -0.188 0.000 1.185 67 H CA -0.233 55.648 56.048 -0.277 0.000 1.174 67 H CB 1.661 30.957 29.762 -0.777 0.000 1.857 67 H HN 0.107 nan 8.280 nan 0.000 0.565 68 T N -1.468 113.060 114.554 -0.043 0.000 2.849 68 T HA 0.030 4.380 4.350 0.000 0.000 0.284 68 T C 0.864 175.609 174.700 0.075 0.000 1.004 68 T CA -0.640 61.483 62.100 0.038 0.000 1.021 68 T CB 0.763 69.647 68.868 0.027 0.000 1.013 68 T HN 0.368 nan 8.240 nan 0.000 0.527 69 D N 0.466 120.976 120.400 0.183 0.000 2.123 69 D HA -0.087 4.553 4.640 0.000 0.000 0.196 69 D C 2.104 178.500 176.300 0.159 0.000 0.992 69 D CA 1.105 55.254 54.000 0.249 0.000 0.833 69 D CB -0.163 40.739 40.800 0.171 0.000 0.954 69 D HN 0.497 nan 8.370 nan 0.000 0.455 70 L N 0.685 121.952 121.223 0.074 0.000 2.093 70 L HA -0.139 4.201 4.340 0.000 0.000 0.208 70 L C 2.376 179.248 176.870 0.003 0.000 1.085 70 L CA 1.031 55.893 54.840 0.036 0.000 0.755 70 L CB -0.382 41.688 42.059 0.018 0.000 0.904 70 L HN -0.019 nan 8.230 nan 0.000 0.435 71 E N -0.589 119.580 120.200 -0.052 0.000 2.051 71 E HA -0.228 4.123 4.350 0.000 0.000 0.192 71 E C 2.136 178.662 176.600 -0.124 0.000 0.991 71 E CA 1.441 57.759 56.400 -0.137 0.000 0.799 71 E CB -0.122 29.435 29.700 -0.239 0.000 0.748 71 E HN 0.386 nan 8.360 nan 0.000 0.449 72 Y N 0.505 120.810 120.300 0.008 0.000 2.181 72 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 72 Y C 2.114 177.997 175.900 -0.028 0.000 1.146 72 Y CA 0.824 58.918 58.100 -0.011 0.000 1.164 72 Y CB -0.386 38.096 38.460 0.036 0.000 0.982 72 Y HN 0.054 nan 8.280 nan 0.000 0.515 73 I N -0.164 120.493 120.570 0.146 0.000 2.179 73 I HA -0.279 3.891 4.170 0.000 0.000 0.242 73 I C 2.263 178.392 176.117 0.020 0.000 1.088 73 I CA 1.509 62.847 61.300 0.063 0.000 1.357 73 I CB -0.351 37.676 38.000 0.046 0.000 1.051 73 I HN 0.262 nan 8.210 nan 0.000 0.409 74 E N 0.795 120.998 120.200 0.005 0.000 2.110 74 E HA -0.215 4.135 4.350 0.000 0.000 0.193 74 E C 2.329 178.917 176.600 -0.020 0.000 0.988 74 E CA 1.315 57.704 56.400 -0.018 0.000 0.804 74 E CB -0.145 29.538 29.700 -0.029 0.000 0.745 74 E HN 0.528 nan 8.360 nan 0.000 0.458 75 A N 1.089 123.900 122.820 -0.015 0.000 1.902 75 A HA -0.128 4.192 4.320 0.000 0.000 0.217 75 A C 2.535 180.114 177.584 -0.009 0.000 1.181 75 A CA 1.119 53.145 52.037 -0.018 0.000 0.623 75 A CB -0.619 18.370 19.000 -0.018 0.000 0.818 75 A HN 0.103 nan 8.150 nan 0.000 0.443 76 V N -0.067 119.848 119.914 0.002 0.000 2.343 76 V HA -0.243 3.877 4.120 0.000 0.000 0.247 76 V C 3.057 179.141 176.094 -0.017 0.000 1.051 76 V CA 1.851 64.143 62.300 -0.013 0.000 1.036 76 V CB -1.242 30.571 31.823 -0.016 0.000 0.654 76 V HN 0.613 nan 8.190 nan 0.000 0.451 77 A N 0.604 123.413 122.820 -0.018 0.000 1.940 77 A HA -0.146 4.174 4.320 0.000 0.000 0.219 77 A C 2.294 179.864 177.584 -0.023 0.000 1.176 77 A CA 1.948 53.969 52.037 -0.026 0.000 0.631 77 A CB -1.070 17.908 19.000 -0.036 0.000 0.814 77 A HN 0.574 nan 8.150 nan 0.000 0.446 78 G N -1.403 107.384 108.800 -0.021 0.000 2.744 78 G HA2 0.061 4.022 3.960 0.000 0.000 0.211 78 G HA3 0.061 4.022 3.960 0.000 0.000 0.211 78 G C 1.088 175.980 174.900 -0.014 0.000 1.143 78 G CA 0.652 45.741 45.100 -0.018 0.000 0.788 78 G HN 0.480 nan 8.290 nan 0.000 0.534 79 E N -0.271 119.921 120.200 -0.013 0.000 2.473 79 E HA 0.182 4.532 4.350 0.000 0.000 0.204 79 E C 1.133 177.731 176.600 -0.003 0.000 0.994 79 E CA -0.150 56.245 56.400 -0.009 0.000 0.945 79 E CB 0.721 30.414 29.700 -0.012 0.000 0.990 79 E HN 0.676 nan 8.360 nan 0.000 0.493 80 I N -1.821 118.748 120.570 -0.003 0.000 2.797 80 I HA 0.466 4.637 4.170 0.000 0.000 0.307 80 I C 0.683 176.805 176.117 0.009 0.000 1.033 80 I CA -0.623 60.681 61.300 0.007 0.000 1.071 80 I CB 2.263 40.267 38.000 0.006 0.000 1.255 80 I HN -0.193 nan 8.210 nan 0.000 0.445 81 S N 0.392 116.110 115.700 0.029 0.000 2.661 81 S HA 0.077 4.547 4.470 0.000 0.000 0.275 81 S C 1.131 175.761 174.600 0.051 0.000 1.075 81 S CA -0.239 57.978 58.200 0.029 0.000 1.251 81 S CB -0.433 62.785 63.200 0.030 0.000 1.167 81 S HN 0.934 nan 8.310 nan 0.000 0.648 82 H N 1.678 120.739 119.070 -0.016 0.000 2.368 82 H HA 0.558 5.114 4.556 0.000 0.000 0.311 82 H C 0.995 176.307 175.328 -0.026 0.000 1.042 82 H CA 0.847 56.884 56.048 -0.019 0.000 1.377 82 H CB 0.159 29.910 29.762 -0.018 0.000 1.473 82 H HN 0.507 nan 8.280 nan 0.000 0.593 83 A N 1.484 124.307 122.820 0.005 0.000 2.332 83 A HA 0.278 4.599 4.320 0.000 0.000 0.258 83 A C 0.006 177.545 177.584 -0.076 0.000 1.087 83 A CA -0.300 51.702 52.037 -0.058 0.000 0.802 83 A CB 0.515 19.534 19.000 0.033 0.000 1.042 83 A HN 0.608 nan 8.150 nan 0.000 0.489 84 Q N -0.239 119.521 119.800 -0.067 0.000 2.221 84 Q HA 0.512 4.852 4.340 0.000 0.000 0.242 84 Q C -0.899 175.100 176.000 -0.001 0.000 0.940 84 Q CA -0.344 55.443 55.803 -0.027 0.000 0.896 84 Q CB 1.607 30.349 28.738 0.006 0.000 1.226 84 Q HN 0.669 nan 8.270 nan 0.000 0.463 85 I N 1.577 122.145 120.570 -0.004 0.000 2.342 85 I HA 0.325 4.495 4.170 0.000 0.000 0.291 85 I C -0.129 176.001 176.117 0.022 0.000 1.010 85 I CA -0.316 60.985 61.300 0.002 0.000 1.308 85 I CB 1.088 39.080 38.000 -0.013 0.000 1.400 85 I HN 0.584 nan 8.210 nan 0.000 0.488 86 A N 4.901 127.739 122.820 0.030 0.000 2.281 86 A HA 0.859 5.179 4.320 0.000 0.000 0.329 86 A C -0.223 177.364 177.584 0.005 0.000 1.122 86 A CA -0.385 51.672 52.037 0.032 0.000 0.850 86 A CB 1.815 20.843 19.000 0.047 0.000 1.207 86 A HN 0.603 nan 8.150 nan 0.000 0.495 87 T N -0.800 113.747 114.554 -0.011 0.000 2.816 87 T HA 0.560 4.910 4.350 0.000 0.000 0.299 87 T C -1.941 172.709 174.700 -0.083 0.000 1.230 87 T CA -0.292 61.792 62.100 -0.028 0.000 1.007 87 T CB 1.107 69.979 68.868 0.007 0.000 1.289 87 T HN 0.938 nan 8.240 nan 0.000 0.508 88 L N 2.831 123.990 121.223 -0.106 0.000 2.365 88 L HA 0.920 5.261 4.340 0.000 0.000 0.273 88 L C -1.790 175.012 176.870 -0.113 0.000 1.000 88 L CA -0.717 54.011 54.840 -0.187 0.000 0.819 88 L CB 1.674 43.572 42.059 -0.268 0.000 1.284 88 L HN 0.589 nan 8.230 nan 0.000 0.418 89 L N 5.218 126.367 121.223 -0.122 0.000 2.404 89 L HA 0.609 4.949 4.340 0.000 0.000 0.272 89 L C -1.807 174.988 176.870 -0.124 0.000 0.980 89 L CA -0.234 54.555 54.840 -0.086 0.000 0.836 89 L CB 1.646 43.680 42.059 -0.042 0.000 1.238 89 L HN 0.519 nan 8.230 nan 0.000 0.408 90 L N 7.785 128.941 121.223 -0.112 0.000 2.276 90 L HA 0.576 4.916 4.340 0.000 0.000 0.286 90 L C -2.099 174.677 176.870 -0.157 0.000 1.024 90 L CA -1.415 53.356 54.840 -0.114 0.000 0.826 90 L CB 1.095 43.110 42.059 -0.074 0.000 1.211 90 L HN 0.472 nan 8.230 nan 0.000 0.422 91 P HA 0.188 nan 4.420 nan 0.000 0.264 91 P C 0.830 178.077 177.300 -0.089 0.000 1.183 91 P CA 0.773 63.689 63.100 -0.306 0.000 0.763 91 P CB 0.798 32.280 31.700 -0.363 0.000 0.807 92 G N 1.994 110.779 108.800 -0.024 0.000 2.232 92 G HA2 -0.250 3.711 3.960 0.000 0.000 0.226 92 G HA3 -0.250 3.711 3.960 0.000 0.000 0.226 92 G C 0.640 175.553 174.900 0.021 0.000 0.996 92 G CA 0.257 45.363 45.100 0.011 0.000 0.626 92 G HN 0.485 nan 8.290 nan 0.000 0.509 93 I N 0.363 120.938 120.570 0.009 0.000 3.623 93 I HA 0.438 4.608 4.170 0.000 0.000 0.253 93 I C 1.688 177.817 176.117 0.021 0.000 1.144 93 I CA 0.522 61.841 61.300 0.033 0.000 1.461 93 I CB 0.296 38.320 38.000 0.039 0.000 1.575 93 I HN 0.281 nan 8.210 nan 0.000 0.445 94 G N 0.687 109.485 108.800 -0.003 0.000 2.461 94 G HA2 0.551 4.511 3.960 0.000 0.000 0.329 94 G HA3 0.551 4.511 3.960 0.000 0.000 0.329 94 G C -0.553 174.373 174.900 0.043 0.000 1.170 94 G CA -0.101 45.009 45.100 0.017 0.000 0.935 94 G HN 0.303 nan 8.290 nan 0.000 0.492 95 S N -0.989 114.764 115.700 0.089 0.000 2.751 95 S HA 0.449 4.919 4.470 0.000 0.000 0.310 95 S C 1.035 175.716 174.600 0.134 0.000 1.128 95 S CA -0.449 57.840 58.200 0.148 0.000 0.931 95 S CB 1.438 64.697 63.200 0.099 0.000 1.177 95 S HN 0.352 nan 8.310 nan 0.000 0.530 96 V N 1.167 121.103 119.914 0.036 0.000 2.343 96 V HA -0.171 3.950 4.120 0.000 0.000 0.247 96 V C 2.499 178.457 176.094 -0.227 0.000 1.051 96 V CA 2.673 64.852 62.300 -0.201 0.000 1.036 96 V CB -1.458 30.063 31.823 -0.503 0.000 0.654 96 V HN 1.071 nan 8.190 nan 0.000 0.451 97 H N 0.600 119.551 119.070 -0.197 0.000 2.352 97 H HA -0.187 4.369 4.556 0.000 0.000 0.299 97 H C 2.025 177.335 175.328 -0.030 0.000 1.097 97 H CA 2.225 58.203 56.048 -0.117 0.000 1.311 97 H CB -0.151 29.567 29.762 -0.074 0.000 1.377 97 H HN 0.436 nan 8.280 nan 0.000 0.504 98 D N 0.014 120.409 120.400 -0.009 0.000 2.144 98 D HA -0.130 4.510 4.640 0.000 0.000 0.200 98 D C 2.259 178.553 176.300 -0.010 0.000 0.978 98 D CA 0.873 54.859 54.000 -0.024 0.000 0.833 98 D CB -0.315 40.515 40.800 0.050 0.000 0.961 98 D HN 0.341 nan 8.370 nan 0.000 0.470 99 L N 1.508 122.750 121.223 0.032 0.000 2.056 99 L HA -0.113 4.227 4.340 0.000 0.000 0.207 99 L C 2.104 179.067 176.870 0.155 0.000 1.078 99 L CA 1.701 56.605 54.840 0.108 0.000 0.749 99 L CB -0.510 41.655 42.059 0.176 0.000 0.901 99 L HN -0.164 nan 8.230 nan 0.000 0.433 100 K N -0.566 119.908 120.400 0.124 0.000 2.020 100 K HA -0.240 4.080 4.320 0.000 0.000 0.212 100 K C 1.924 178.587 176.600 0.106 0.000 1.050 100 K CA 1.894 58.282 56.287 0.169 0.000 0.929 100 K CB -0.145 32.395 32.500 0.067 0.000 0.714 100 K HN 0.406 nan 8.250 nan 0.000 0.443 101 N N 0.509 119.178 118.700 -0.051 0.000 2.166 101 N HA -0.145 4.595 4.740 0.000 0.000 0.186 101 N C 1.637 177.163 175.510 0.028 0.000 1.019 101 N CA 1.374 54.395 53.050 -0.047 0.000 0.856 101 N CB -0.392 38.011 38.487 -0.140 0.000 0.993 101 N HN 0.321 nan 8.380 nan 0.000 0.426 102 A N 0.097 122.948 122.820 0.052 0.000 1.930 102 A HA -0.165 4.155 4.320 0.000 0.000 0.217 102 A C 2.146 179.773 177.584 0.071 0.000 1.175 102 A CA 0.974 53.047 52.037 0.060 0.000 0.627 102 A CB -0.918 18.123 19.000 0.067 0.000 0.815 102 A HN 0.424 nan 8.150 nan 0.000 0.443 103 Y N 0.682 120.996 120.300 0.024 0.000 2.145 103 Y HA -0.265 4.286 4.550 0.000 0.000 0.286 103 Y C 2.477 178.385 175.900 0.013 0.000 1.145 103 Y CA 2.370 60.484 58.100 0.024 0.000 1.148 103 Y CB -0.370 38.112 38.460 0.037 0.000 0.981 103 Y HN 0.430 nan 8.280 nan 0.000 0.507 104 Q N -0.244 119.627 119.800 0.120 0.000 2.170 104 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 104 Q C 2.320 178.277 176.000 -0.071 0.000 0.976 104 Q CA 1.268 57.086 55.803 0.025 0.000 0.858 104 Q CB -0.307 28.482 28.738 0.085 0.000 0.907 104 Q HN 0.617 nan 8.270 nan 0.000 0.433 105 A N -0.341 122.445 122.820 -0.056 0.000 2.167 105 A HA 0.218 4.539 4.320 0.000 0.000 0.214 105 A C 1.550 179.081 177.584 -0.088 0.000 1.151 105 A CA 1.126 53.131 52.037 -0.053 0.000 0.735 105 A CB 0.023 19.012 19.000 -0.018 0.000 0.802 105 A HN 0.481 nan 8.150 nan 0.000 0.467 106 G N -2.716 105.989 108.800 -0.159 0.000 2.318 106 G HA2 0.241 4.202 3.960 0.000 0.000 0.172 106 G HA3 0.241 4.202 3.960 0.000 0.000 0.172 106 G C 0.341 175.149 174.900 -0.153 0.000 1.002 106 G CA -0.027 44.971 45.100 -0.169 0.000 0.697 106 G HN 1.332 nan 8.290 nan 0.000 0.483 107 A N 0.524 123.278 122.820 -0.111 0.000 2.440 107 A HA 0.709 5.029 4.320 0.000 0.000 0.251 107 A C 1.265 178.830 177.584 -0.033 0.000 1.089 107 A CA 0.355 52.368 52.037 -0.040 0.000 0.779 107 A CB 0.336 19.349 19.000 0.021 0.000 1.022 107 A HN 0.235 nan 8.150 nan 0.000 0.492 108 R N 1.291 121.798 120.500 0.012 0.000 2.487 108 R HA 0.195 4.535 4.340 0.000 0.000 0.272 108 R C -0.694 175.662 176.300 0.093 0.000 0.928 108 R CA 0.340 56.477 56.100 0.063 0.000 1.077 108 R CB 0.491 30.806 30.300 0.024 0.000 1.265 108 R HN 0.497 nan 8.270 nan 0.000 0.537 109 V N 1.375 121.337 119.914 0.081 0.000 2.495 109 V HA 0.463 4.583 4.120 0.000 0.000 0.298 109 V C -0.442 175.690 176.094 0.065 0.000 1.031 109 V CA -1.014 61.336 62.300 0.083 0.000 0.871 109 V CB 2.424 34.309 31.823 0.104 0.000 0.988 109 V HN -0.179 nan 8.190 nan 0.000 0.432 110 V N 6.097 126.047 119.914 0.060 0.000 2.638 110 V HA 0.681 4.801 4.120 0.000 0.000 0.306 110 V C -0.696 175.404 176.094 0.009 0.000 1.052 110 V CA -0.689 61.632 62.300 0.036 0.000 0.885 110 V CB 2.154 34.019 31.823 0.070 0.000 0.999 110 V HN 0.942 nan 8.190 nan 0.000 0.424 111 R N 4.616 125.076 120.500 -0.066 0.000 2.265 111 R HA 0.641 4.981 4.340 0.000 0.000 0.328 111 R C -1.018 175.212 176.300 -0.117 0.000 0.969 111 R CA -0.352 55.680 56.100 -0.113 0.000 0.832 111 R CB 1.854 31.968 30.300 -0.309 0.000 1.139 111 R HN 0.577 nan 8.270 nan 0.000 0.457 112 V N 2.961 122.872 119.914 -0.004 0.000 2.348 112 V HA 0.535 4.656 4.120 0.000 0.000 0.270 112 V C 0.078 176.202 176.094 0.051 0.000 1.037 112 V CA -0.720 61.584 62.300 0.006 0.000 0.872 112 V CB 1.175 33.041 31.823 0.072 0.000 1.002 112 V HN 0.852 nan 8.190 nan 0.000 0.464 113 A N 4.341 127.159 122.820 -0.004 0.000 2.304 113 A HA 0.867 5.188 4.320 0.000 0.000 0.323 113 A C 0.280 177.924 177.584 0.100 0.000 1.195 113 A CA -0.322 51.788 52.037 0.122 0.000 0.826 113 A CB 1.125 20.144 19.000 0.032 0.000 1.184 113 A HN 0.871 nan 8.150 nan 0.000 0.496 114 T N -0.502 114.144 114.554 0.153 0.000 2.916 114 T HA 0.552 4.902 4.350 0.000 0.000 0.292 114 T C -0.150 174.649 174.700 0.165 0.000 1.064 114 T CA -0.570 61.608 62.100 0.129 0.000 1.011 114 T CB 0.818 69.754 68.868 0.114 0.000 1.152 114 T HN 0.750 nan 8.240 nan 0.000 0.510 115 H N 0.240 119.345 119.070 0.058 0.000 2.948 115 H HA 0.154 4.710 4.556 0.000 0.000 0.351 115 H C 1.835 177.195 175.328 0.053 0.000 1.079 115 H CA -0.188 55.890 56.048 0.050 0.000 1.407 115 H CB 0.481 30.255 29.762 0.020 0.000 1.373 115 H HN 0.970 nan 8.280 nan 0.000 0.605 116 C N 1.497 120.432 119.300 -0.608 0.000 2.403 116 C HA -0.142 4.318 4.460 0.000 0.000 0.282 116 C C 2.132 176.982 174.990 -0.234 0.000 1.297 116 C CA 1.016 59.821 59.018 -0.355 0.000 1.785 116 C CB -1.676 25.850 27.740 -0.357 0.000 1.963 116 C HN 0.911 nan 8.230 nan 0.000 0.507 117 T N -2.844 111.563 114.554 -0.245 0.000 3.086 117 T HA 0.162 4.512 4.350 0.000 0.000 0.250 117 T C 0.790 175.514 174.700 0.041 0.000 1.074 117 T CA 0.536 62.612 62.100 -0.041 0.000 0.988 117 T CB -0.271 68.613 68.868 0.028 0.000 0.988 117 T HN 0.584 nan 8.240 nan 0.000 0.530 118 E N 0.909 121.152 120.200 0.071 0.000 2.651 118 E HA 0.502 4.852 4.350 0.000 0.000 0.213 118 E C 1.422 178.089 176.600 0.112 0.000 1.028 118 E CA -0.059 56.403 56.400 0.104 0.000 1.183 118 E CB 0.393 30.173 29.700 0.132 0.000 1.188 118 E HN 0.562 nan 8.360 nan 0.000 0.444 119 A N 1.786 124.669 122.820 0.106 0.000 2.019 119 A HA -0.222 4.098 4.320 0.000 0.000 0.219 119 A C 1.754 179.493 177.584 0.258 0.000 1.164 119 A CA 1.776 53.903 52.037 0.151 0.000 0.644 119 A CB -0.342 18.719 19.000 0.101 0.000 0.805 119 A HN 0.244 nan 8.150 nan 0.000 0.449 120 D N 0.428 120.968 120.400 0.234 0.000 2.309 120 D HA -0.135 4.505 4.640 0.000 0.000 0.212 120 D C 1.501 177.898 176.300 0.162 0.000 0.968 120 D CA 1.424 55.595 54.000 0.284 0.000 0.882 120 D CB -1.147 39.776 40.800 0.206 0.000 0.918 120 D HN 0.564 nan 8.370 nan 0.000 0.503 121 V N -1.159 118.838 119.914 0.138 0.000 3.141 121 V HA -0.045 4.075 4.120 0.000 0.000 0.265 121 V C 1.989 178.184 176.094 0.167 0.000 1.126 121 V CA 1.305 63.674 62.300 0.115 0.000 1.141 121 V CB -0.942 30.938 31.823 0.094 0.000 0.743 121 V HN 0.311 nan 8.190 nan 0.000 0.492 122 S N -0.427 115.388 115.700 0.193 0.000 2.593 122 S HA 0.004 4.474 4.470 0.000 0.000 0.217 122 S C 1.806 176.525 174.600 0.198 0.000 0.966 122 S CA 0.771 59.128 58.200 0.262 0.000 0.914 122 S CB -0.293 63.051 63.200 0.240 0.000 0.776 122 S HN 0.724 nan 8.310 nan 0.000 0.523 123 K N 2.101 122.412 120.400 -0.148 0.000 2.032 123 K HA -0.248 4.072 4.320 0.000 0.000 0.209 123 K C 2.525 178.985 176.600 -0.234 0.000 1.048 123 K CA 1.853 57.804 56.287 -0.561 0.000 0.927 123 K CB -0.351 31.541 32.500 -1.013 0.000 0.712 123 K HN 0.748 nan 8.250 nan 0.000 0.441 124 Q N -0.849 118.823 119.800 -0.213 0.000 2.119 124 Q HA -0.204 4.137 4.340 0.000 0.000 0.201 124 Q C 1.540 177.384 176.000 -0.260 0.000 0.972 124 Q CA 1.790 57.430 55.803 -0.271 0.000 0.847 124 Q CB -0.432 28.085 28.738 -0.368 0.000 0.903 124 Q HN 0.549 nan 8.270 nan 0.000 0.433 125 H N 0.904 119.982 119.070 0.014 0.000 2.357 125 H HA 0.038 4.595 4.556 0.000 0.000 0.301 125 H C 1.983 177.374 175.328 0.105 0.000 1.082 125 H CA 1.633 57.720 56.048 0.065 0.000 1.342 125 H CB -0.026 29.765 29.762 0.049 0.000 1.389 125 H HN 0.173 nan 8.280 nan 0.000 0.511 126 I N 0.712 121.403 120.570 0.203 0.000 2.252 126 I HA -0.208 3.962 4.170 0.000 0.000 0.245 126 I C 2.036 178.223 176.117 0.117 0.000 1.102 126 I CA 1.300 62.701 61.300 0.168 0.000 1.385 126 I CB -0.207 37.926 38.000 0.221 0.000 1.064 126 I HN 0.352 nan 8.210 nan 0.000 0.414 127 E N 0.069 120.317 120.200 0.080 0.000 2.085 127 E HA -0.285 4.065 4.350 0.000 0.000 0.194 127 E C 2.097 178.728 176.600 0.052 0.000 0.994 127 E CA 1.583 58.013 56.400 0.050 0.000 0.801 127 E CB -0.236 29.471 29.700 0.012 0.000 0.743 127 E HN 0.505 nan 8.360 nan 0.000 0.453 128 Y N 1.004 121.280 120.300 -0.040 0.000 2.181 128 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 128 Y C 2.300 178.177 175.900 -0.038 0.000 1.146 128 Y CA 1.434 59.505 58.100 -0.048 0.000 1.164 128 Y CB -0.149 38.276 38.460 -0.057 0.000 0.982 128 Y HN 0.016 nan 8.280 nan 0.000 0.515 129 A N 0.548 123.408 122.820 0.066 0.000 1.902 129 A HA -0.195 4.125 4.320 0.000 0.000 0.217 129 A C 2.223 179.765 177.584 -0.071 0.000 1.181 129 A CA 1.672 53.714 52.037 0.007 0.000 0.623 129 A CB -0.498 18.558 19.000 0.092 0.000 0.818 129 A HN 0.361 nan 8.150 nan 0.000 0.443 130 R N -0.313 120.163 120.500 -0.039 0.000 2.092 130 R HA -0.102 4.238 4.340 0.000 0.000 0.231 130 R C 1.896 178.130 176.300 -0.110 0.000 1.119 130 R CA 1.478 57.550 56.100 -0.047 0.000 0.970 130 R CB -1.205 29.091 30.300 -0.006 0.000 0.864 130 R HN 0.813 nan 8.270 nan 0.000 0.440 131 N N 0.457 119.051 118.700 -0.177 0.000 2.309 131 N HA -0.059 4.681 4.740 0.000 0.000 0.182 131 N C 1.602 176.921 175.510 -0.318 0.000 1.018 131 N CA 0.304 53.215 53.050 -0.231 0.000 0.876 131 N CB 0.087 38.419 38.487 -0.259 0.000 0.972 131 N HN 0.112 nan 8.380 nan 0.000 0.434 132 L N -0.488 120.478 121.223 -0.428 0.000 2.395 132 L HA 0.105 4.445 4.340 0.000 0.000 0.218 132 L C 1.216 177.917 176.870 -0.282 0.000 1.130 132 L CA 0.573 55.123 54.840 -0.484 0.000 0.826 132 L CB -0.114 41.566 42.059 -0.632 0.000 0.941 132 L HN 0.335 nan 8.230 nan 0.000 0.451 133 G N 0.158 108.865 108.800 -0.154 0.000 2.149 133 G HA2 -0.282 3.678 3.960 0.000 0.000 0.235 133 G HA3 -0.282 3.678 3.960 0.000 0.000 0.235 133 G C 0.191 175.096 174.900 0.008 0.000 1.018 133 G CA -0.055 45.011 45.100 -0.056 0.000 0.728 133 G HN 0.200 nan 8.290 nan 0.000 0.508 134 M N 0.048 119.654 119.600 0.009 0.000 2.227 134 M HA 0.325 4.805 4.480 0.000 0.000 0.316 134 M C 0.464 176.797 176.300 0.056 0.000 1.144 134 M CA -0.532 54.814 55.300 0.076 0.000 1.121 134 M CB 0.456 33.117 32.600 0.103 0.000 1.440 134 M HN 0.136 nan 8.290 nan 0.000 0.473 135 D N 1.505 121.947 120.400 0.071 0.000 2.342 135 D HA 0.074 4.714 4.640 0.000 0.000 0.260 135 D C -0.989 175.346 176.300 0.057 0.000 1.278 135 D CA 0.353 54.388 54.000 0.059 0.000 0.910 135 D CB 0.471 41.315 40.800 0.072 0.000 1.079 135 D HN 0.391 nan 8.370 nan 0.000 0.496 136 T N 3.752 118.336 114.554 0.049 0.000 2.756 136 T HA 0.435 4.785 4.350 0.000 0.000 0.290 136 T C -0.272 174.466 174.700 0.062 0.000 0.985 136 T CA -0.647 61.489 62.100 0.060 0.000 0.955 136 T CB 1.079 69.983 68.868 0.059 0.000 0.930 136 T HN 0.108 nan 8.240 nan 0.000 0.451 137 V N 2.510 122.469 119.914 0.076 0.000 2.604 137 V HA 0.767 4.887 4.120 0.000 0.000 0.305 137 V C 0.662 176.830 176.094 0.123 0.000 1.043 137 V CA -1.010 61.351 62.300 0.100 0.000 0.888 137 V CB 2.089 33.987 31.823 0.125 0.000 0.995 137 V HN 0.972 nan 8.190 nan 0.000 0.429 138 G N 2.313 111.192 108.800 0.133 0.000 2.356 138 G HA2 0.608 4.568 3.960 0.000 0.000 0.298 138 G HA3 0.608 4.568 3.960 0.000 0.000 0.298 138 G C -1.440 173.596 174.900 0.226 0.000 1.145 138 G CA -0.212 44.977 45.100 0.147 0.000 0.850 138 G HN 0.516 nan 8.290 nan 0.000 0.487 139 F N 2.696 122.659 119.950 0.022 0.000 2.536 139 F HA 0.545 5.073 4.527 0.001 0.000 0.322 139 F C -0.696 175.121 175.800 0.029 0.000 1.144 139 F CA -1.056 56.949 58.000 0.008 0.000 0.924 139 F CB 1.645 40.585 39.000 -0.101 0.000 1.181 139 F HN 0.241 nan 8.300 nan 0.000 0.438 140 L N 7.365 128.551 121.223 -0.061 0.000 2.262 140 L HA 0.447 4.787 4.340 0.000 0.000 0.288 140 L C -0.122 176.710 176.870 -0.062 0.000 1.035 140 L CA -0.334 54.501 54.840 -0.009 0.000 0.820 140 L CB 1.147 43.225 42.059 0.030 0.000 1.204 140 L HN 0.626 nan 8.230 nan 0.000 0.424 141 M N 4.104 123.748 119.600 0.074 0.000 2.247 141 M HA 0.325 4.805 4.480 0.000 0.000 0.326 141 M C 0.482 176.854 176.300 0.121 0.000 1.134 141 M CA -0.525 54.872 55.300 0.161 0.000 1.136 141 M CB 0.907 33.723 32.600 0.359 0.000 1.454 141 M HN 0.522 nan 8.290 nan 0.000 0.467 142 M N -0.014 119.707 119.600 0.202 0.000 2.249 142 M HA -0.193 4.287 4.480 0.000 0.000 0.198 142 M C 0.580 176.890 176.300 0.017 0.000 0.394 142 M CA 0.352 55.769 55.300 0.195 0.000 0.427 142 M CB -2.507 30.289 32.600 0.326 0.000 1.307 142 M HN 0.846 nan 8.290 nan 0.000 0.924 143 S N -0.242 115.485 115.700 0.045 0.000 2.547 143 S HA -0.081 4.389 4.470 0.000 0.000 0.235 143 S C 1.464 176.068 174.600 0.006 0.000 0.980 143 S CA 1.143 59.341 58.200 -0.003 0.000 0.941 143 S CB -0.393 62.829 63.200 0.036 0.000 0.763 143 S HN 0.766 nan 8.310 nan 0.000 0.532 144 H N -0.405 118.661 119.070 -0.006 0.000 2.548 144 H HA 0.230 4.787 4.556 0.000 0.000 0.268 144 H C 1.440 176.759 175.328 -0.014 0.000 0.975 144 H CA 0.411 56.451 56.048 -0.013 0.000 1.195 144 H CB -0.264 29.494 29.762 -0.007 0.000 1.397 144 H HN 0.344 nan 8.280 nan 0.000 0.572 145 M N 1.396 120.682 119.600 -0.522 0.000 2.492 145 M HA 0.193 4.673 4.480 0.000 0.000 0.262 145 M C 1.022 177.212 176.300 -0.184 0.000 1.090 145 M CA 0.452 55.498 55.300 -0.424 0.000 1.110 145 M CB 0.021 32.428 32.600 -0.320 0.000 1.407 145 M HN 0.355 nan 8.290 nan 0.000 0.470 146 I N -2.599 117.880 120.570 -0.151 0.000 2.934 146 I HA 0.577 4.748 4.170 0.000 0.000 0.306 146 I C -2.772 173.290 176.117 -0.092 0.000 1.110 146 I CA -2.500 58.738 61.300 -0.104 0.000 1.019 146 I CB 1.547 39.484 38.000 -0.104 0.000 1.227 146 I HN -0.241 nan 8.210 nan 0.000 0.434 147 P HA 0.175 nan 4.420 nan 0.000 0.269 147 P C 0.565 177.797 177.300 -0.113 0.000 1.215 147 P CA -0.151 62.901 63.100 -0.079 0.000 0.780 147 P CB 0.942 32.603 31.700 -0.064 0.000 0.898 148 A N 2.169 124.911 122.820 -0.130 0.000 1.903 148 A HA -0.277 4.043 4.320 0.000 0.000 0.219 148 A C 1.949 179.397 177.584 -0.225 0.000 1.191 148 A CA 1.845 53.762 52.037 -0.201 0.000 0.638 148 A CB -1.253 17.642 19.000 -0.176 0.000 0.823 148 A HN 0.667 nan 8.150 nan 0.000 0.451 149 E N -0.545 119.565 120.200 -0.150 0.000 2.077 149 E HA -0.189 4.161 4.350 0.000 0.000 0.193 149 E C 1.989 178.521 176.600 -0.114 0.000 0.989 149 E CA 1.184 57.508 56.400 -0.126 0.000 0.800 149 E CB -0.124 29.527 29.700 -0.082 0.000 0.746 149 E HN 0.446 nan 8.360 nan 0.000 0.452 150 K N 0.652 120.991 120.400 -0.101 0.000 2.097 150 K HA -0.117 4.203 4.320 0.000 0.000 0.205 150 K C 2.236 178.782 176.600 -0.091 0.000 1.050 150 K CA 0.451 56.690 56.287 -0.080 0.000 0.938 150 K CB -0.462 31.998 32.500 -0.068 0.000 0.718 150 K HN 0.103 nan 8.250 nan 0.000 0.442 151 L N 1.334 122.474 121.223 -0.137 0.000 2.046 151 L HA -0.116 4.224 4.340 0.000 0.000 0.208 151 L C 2.229 179.038 176.870 -0.102 0.000 1.077 151 L CA 1.861 56.620 54.840 -0.135 0.000 0.747 151 L CB -0.675 41.255 42.059 -0.216 0.000 0.896 151 L HN 0.153 nan 8.230 nan 0.000 0.432 152 A N -1.035 121.641 122.820 -0.240 0.000 1.969 152 A HA -0.202 4.118 4.320 0.000 0.000 0.218 152 A C 2.130 179.735 177.584 0.034 0.000 1.169 152 A CA 1.635 53.604 52.037 -0.112 0.000 0.635 152 A CB -0.571 18.297 19.000 -0.220 0.000 0.810 152 A HN 0.606 nan 8.150 nan 0.000 0.445 153 E N -0.400 119.788 120.200 -0.020 0.000 2.058 153 E HA -0.218 4.133 4.350 0.000 0.000 0.194 153 E C 2.237 178.837 176.600 -0.001 0.000 0.997 153 E CA 1.302 57.695 56.400 -0.011 0.000 0.801 153 E CB -0.164 29.522 29.700 -0.024 0.000 0.746 153 E HN 0.571 nan 8.360 nan 0.000 0.450 154 Q N -0.272 119.534 119.800 0.010 0.000 2.084 154 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 154 Q C 2.367 178.387 176.000 0.033 0.000 0.978 154 Q CA 1.445 57.258 55.803 0.017 0.000 0.844 154 Q CB -0.573 28.175 28.738 0.018 0.000 0.898 154 Q HN 0.375 nan 8.270 nan 0.000 0.426 155 G N 1.273 110.144 108.800 0.118 0.000 2.418 155 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 155 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 155 G C 1.625 176.534 174.900 0.015 0.000 1.158 155 G CA 1.183 46.352 45.100 0.114 0.000 0.771 155 G HN 0.272 nan 8.290 nan 0.000 0.545 156 K N -0.050 120.363 120.400 0.020 0.000 2.147 156 K HA 0.035 4.355 4.320 0.000 0.000 0.205 156 K C 2.235 178.755 176.600 -0.133 0.000 1.049 156 K CA 0.626 56.891 56.287 -0.036 0.000 0.936 156 K CB -0.535 31.956 32.500 -0.014 0.000 0.722 156 K HN 0.235 nan 8.250 nan 0.000 0.446 157 L N 0.535 121.653 121.223 -0.176 0.000 2.017 157 L HA -0.046 4.294 4.340 0.000 0.000 0.208 157 L C 2.057 178.501 176.870 -0.709 0.000 1.073 157 L CA 1.846 56.446 54.840 -0.400 0.000 0.745 157 L CB -0.503 41.390 42.059 -0.277 0.000 0.894 157 L HN 0.288 nan 8.230 nan 0.000 0.432 158 M N -1.019 118.361 119.600 -0.366 0.000 2.108 158 M HA -0.242 4.239 4.480 0.000 0.000 0.261 158 M C 2.199 178.409 176.300 -0.150 0.000 1.066 158 M CA 1.950 57.121 55.300 -0.215 0.000 1.107 158 M CB -0.486 32.112 32.600 -0.003 0.000 1.356 158 M HN 0.350 nan 8.290 nan 0.000 0.406 159 E N 0.248 120.371 120.200 -0.128 0.000 2.085 159 E HA -0.222 4.129 4.350 0.000 0.000 0.194 159 E C 1.979 178.534 176.600 -0.074 0.000 0.994 159 E CA 1.788 58.145 56.400 -0.072 0.000 0.801 159 E CB 0.009 29.672 29.700 -0.062 0.000 0.743 159 E HN 0.517 nan 8.360 nan 0.000 0.453 160 S N -0.458 115.146 115.700 -0.159 0.000 2.419 160 S HA -0.170 4.301 4.470 0.000 0.000 0.233 160 S C 1.700 176.311 174.600 0.020 0.000 1.016 160 S CA 0.892 59.028 58.200 -0.106 0.000 0.974 160 S CB -0.489 62.613 63.200 -0.163 0.000 0.786 160 S HN 0.358 nan 8.310 nan 0.000 0.492 161 Y N 1.747 122.064 120.300 0.030 0.000 2.516 161 Y HA 0.382 4.933 4.550 0.000 0.000 0.291 161 Y C 2.213 178.130 175.900 0.028 0.000 1.131 161 Y CA -0.404 57.715 58.100 0.032 0.000 1.281 161 Y CB -0.725 37.763 38.460 0.046 0.000 1.013 161 Y HN 0.513 nan 8.280 nan 0.000 0.554 162 G N -1.467 107.422 108.800 0.148 0.000 2.273 162 G HA2 0.006 3.967 3.960 0.000 0.000 0.162 162 G HA3 0.006 3.967 3.960 0.000 0.000 0.162 162 G C 0.208 175.149 174.900 0.067 0.000 1.006 162 G CA -0.403 44.752 45.100 0.090 0.000 0.704 162 G HN 0.500 nan 8.290 nan 0.000 0.487 163 A N 0.880 123.743 122.820 0.071 0.000 2.440 163 A HA 0.635 4.956 4.320 0.000 0.000 0.251 163 A C 1.465 179.058 177.584 0.015 0.000 1.089 163 A CA 1.372 53.440 52.037 0.051 0.000 0.779 163 A CB 0.350 19.384 19.000 0.057 0.000 1.022 163 A HN 1.280 nan 8.150 nan 0.000 0.492 164 T N -1.695 112.864 114.554 0.008 0.000 3.069 164 T HA 0.264 4.614 4.350 0.000 0.000 0.252 164 T C 0.242 174.918 174.700 -0.040 0.000 1.053 164 T CA 0.309 62.401 62.100 -0.014 0.000 0.964 164 T CB -0.645 68.218 68.868 -0.008 0.000 1.005 164 T HN 0.798 nan 8.240 nan 0.000 0.532 165 C N 1.778 121.058 119.300 -0.033 0.000 2.686 165 C HA 0.760 5.221 4.460 0.000 0.000 0.318 165 C C -1.670 173.293 174.990 -0.046 0.000 1.160 165 C CA -1.121 57.856 59.018 -0.069 0.000 1.396 165 C CB 0.552 28.259 27.740 -0.056 0.000 1.924 165 C HN 0.465 nan 8.230 nan 0.000 0.471 166 I N 5.610 126.088 120.570 -0.153 0.000 2.418 166 I HA 0.380 4.550 4.170 0.000 0.000 0.287 166 I C -0.777 175.161 176.117 -0.298 0.000 1.008 166 I CA -0.331 60.849 61.300 -0.200 0.000 1.104 166 I CB 1.017 38.791 38.000 -0.376 0.000 1.264 166 I HN 0.638 nan 8.210 nan 0.000 0.438 167 Y N 5.694 125.839 120.300 -0.258 0.000 2.420 167 Y HA 0.554 5.104 4.550 0.001 0.000 0.334 167 Y C 0.542 176.240 175.900 -0.336 0.000 1.094 167 Y CA -0.800 57.122 58.100 -0.296 0.000 1.126 167 Y CB 1.985 40.286 38.460 -0.266 0.000 1.217 167 Y HN 0.494 nan 8.280 nan 0.000 0.462 168 M N 2.089 121.653 119.600 -0.061 0.000 2.238 168 M HA 0.875 5.355 4.480 0.000 0.000 0.350 168 M C -1.024 175.226 176.300 -0.082 0.000 1.138 168 M CA -0.821 54.495 55.300 0.026 0.000 1.040 168 M CB 1.626 34.376 32.600 0.251 0.000 1.639 168 M HN 0.559 nan 8.290 nan 0.000 0.451 169 A N 1.975 124.671 122.820 -0.207 0.000 2.304 169 A HA 0.439 4.759 4.320 0.000 0.000 0.314 169 A C -0.945 176.683 177.584 0.072 0.000 1.187 169 A CA -0.584 51.368 52.037 -0.141 0.000 0.810 169 A CB 0.780 19.477 19.000 -0.505 0.000 1.183 169 A HN 0.834 nan 8.150 nan 0.000 0.487 170 D N 2.659 123.164 120.400 0.176 0.000 2.619 170 D HA 0.213 4.853 4.640 0.000 0.000 0.224 170 D C 0.968 177.388 176.300 0.200 0.000 1.133 170 D CA 0.323 54.424 54.000 0.168 0.000 1.017 170 D CB -0.067 40.809 40.800 0.128 0.000 1.077 170 D HN 0.333 nan 8.370 nan 0.000 0.503 171 S N 0.432 116.213 115.700 0.135 0.000 2.400 171 S HA -0.109 4.361 4.470 0.000 0.000 0.232 171 S C 1.953 176.355 174.600 -0.329 0.000 1.025 171 S CA 1.011 59.142 58.200 -0.116 0.000 0.993 171 S CB 0.071 63.173 63.200 -0.162 0.000 0.808 171 S HN 0.570 nan 8.310 nan 0.000 0.478 172 G N 0.280 109.009 108.800 -0.118 0.000 2.880 172 G HA2 0.371 4.332 3.960 0.000 0.000 0.209 172 G HA3 0.371 4.332 3.960 0.000 0.000 0.209 172 G C 0.936 175.728 174.900 -0.180 0.000 1.157 172 G CA 0.146 45.135 45.100 -0.184 0.000 0.779 172 G HN 0.826 nan 8.290 nan 0.000 0.539 173 G N -0.429 108.322 108.800 -0.082 0.000 2.323 173 G HA2 0.019 3.979 3.960 0.000 0.000 0.292 173 G HA3 0.019 3.979 3.960 0.000 0.000 0.292 173 G C 0.904 175.756 174.900 -0.079 0.000 1.040 173 G CA 0.581 45.679 45.100 -0.003 0.000 0.942 173 G HN 1.197 nan 8.290 nan 0.000 0.506 174 A N -0.933 121.784 122.820 -0.171 0.000 2.288 174 A HA 0.682 5.002 4.320 0.000 0.000 0.216 174 A C 1.303 178.801 177.584 -0.143 0.000 1.199 174 A CA 0.618 52.500 52.037 -0.258 0.000 0.891 174 A CB 0.209 18.781 19.000 -0.713 0.000 0.923 174 A HN 0.530 nan 8.150 nan 0.000 0.500 175 M N 1.124 120.688 119.600 -0.059 0.000 2.342 175 M HA 0.328 4.808 4.480 0.000 0.000 0.332 175 M C 0.497 176.796 176.300 -0.003 0.000 1.166 175 M CA -0.293 55.001 55.300 -0.009 0.000 1.086 175 M CB 1.650 34.269 32.600 0.032 0.000 1.541 175 M HN 0.384 nan 8.290 nan 0.000 0.462 176 S N 1.663 117.363 115.700 0.000 0.000 2.767 176 S HA 0.490 4.960 4.470 0.000 0.000 0.300 176 S C 0.788 175.396 174.600 0.013 0.000 1.123 176 S CA -0.883 57.321 58.200 0.005 0.000 0.992 176 S CB 1.153 64.353 63.200 -0.000 0.000 1.138 176 S HN 0.797 nan 8.310 nan 0.000 0.550 177 M N 1.257 120.867 119.600 0.016 0.000 2.108 177 M HA -0.100 4.380 4.480 0.000 0.000 0.261 177 M C 1.623 177.931 176.300 0.012 0.000 1.066 177 M CA 1.371 56.684 55.300 0.020 0.000 1.107 177 M CB -0.717 31.895 32.600 0.021 0.000 1.356 177 M HN 0.610 nan 8.290 nan 0.000 0.406 178 N N 0.447 119.150 118.700 0.005 0.000 2.309 178 N HA -0.126 4.614 4.740 0.000 0.000 0.182 178 N C 1.051 176.559 175.510 -0.004 0.000 1.018 178 N CA 1.121 54.170 53.050 -0.001 0.000 0.876 178 N CB -0.417 38.068 38.487 -0.004 0.000 0.972 178 N HN 0.375 nan 8.380 nan 0.000 0.434 179 D N 0.866 121.266 120.400 -0.000 0.000 2.178 179 D HA -0.063 4.578 4.640 0.000 0.000 0.202 179 D C 1.958 178.257 176.300 -0.002 0.000 0.974 179 D CA 0.394 54.392 54.000 -0.003 0.000 0.841 179 D CB 0.023 40.828 40.800 0.008 0.000 0.953 179 D HN 0.205 nan 8.370 nan 0.000 0.478 180 I N 1.027 121.604 120.570 0.013 0.000 2.202 180 I HA -0.160 4.011 4.170 0.000 0.000 0.242 180 I C 2.374 178.499 176.117 0.014 0.000 1.091 180 I CA 0.918 62.233 61.300 0.024 0.000 1.368 180 I CB -0.798 37.225 38.000 0.037 0.000 1.058 180 I HN -0.005 nan 8.210 nan 0.000 0.410 181 R N 0.773 121.277 120.500 0.006 0.000 2.083 181 R HA -0.186 4.154 4.340 0.000 0.000 0.237 181 R C 1.924 178.214 176.300 -0.018 0.000 1.137 181 R CA 1.663 57.762 56.100 -0.002 0.000 0.951 181 R CB -0.350 29.947 30.300 -0.005 0.000 0.851 181 R HN 0.391 nan 8.270 nan 0.000 0.434 182 D N 0.277 120.658 120.400 -0.031 0.000 2.104 182 D HA -0.155 4.485 4.640 0.000 0.000 0.194 182 D C 2.024 178.262 176.300 -0.104 0.000 0.994 182 D CA 1.342 55.308 54.000 -0.057 0.000 0.830 182 D CB -0.187 40.578 40.800 -0.057 0.000 0.959 182 D HN 0.197 nan 8.370 nan 0.000 0.452 183 R N -0.325 120.104 120.500 -0.120 0.000 2.075 183 R HA -0.001 4.339 4.340 0.000 0.000 0.232 183 R C 2.398 178.581 176.300 -0.194 0.000 1.126 183 R CA 0.825 56.772 56.100 -0.254 0.000 0.963 183 R CB -0.113 30.075 30.300 -0.187 0.000 0.858 183 R HN 0.147 nan 8.270 nan 0.000 0.435 184 M N 0.359 119.969 119.600 0.017 0.000 2.080 184 M HA -0.166 4.314 4.480 0.000 0.000 0.260 184 M C 2.122 178.462 176.300 0.067 0.000 1.068 184 M CA 1.764 57.140 55.300 0.127 0.000 1.109 184 M CB -0.751 31.900 32.600 0.085 0.000 1.342 184 M HN 0.103 nan 8.290 nan 0.000 0.405 185 R N -0.210 120.290 120.500 0.000 0.000 2.081 185 R HA -0.068 4.272 4.340 0.000 0.000 0.235 185 R C 2.333 178.617 176.300 -0.027 0.000 1.131 185 R CA 1.498 57.595 56.100 -0.006 0.000 0.960 185 R CB -0.563 29.726 30.300 -0.019 0.000 0.856 185 R HN 0.411 nan 8.270 nan 0.000 0.436 186 A N 0.713 123.472 122.820 -0.103 0.000 1.902 186 A HA -0.155 4.165 4.320 0.000 0.000 0.217 186 A C 1.838 179.358 177.584 -0.106 0.000 1.181 186 A CA 1.226 53.172 52.037 -0.151 0.000 0.623 186 A CB -0.546 18.297 19.000 -0.262 0.000 0.818 186 A HN 0.171 nan 8.150 nan 0.000 0.443 187 F N 0.484 120.413 119.950 -0.035 0.000 2.102 187 F HA -0.102 4.425 4.527 0.000 0.000 0.298 187 F C 2.297 178.075 175.800 -0.036 0.000 1.105 187 F CA 1.523 59.499 58.000 -0.040 0.000 1.239 187 F CB -0.289 38.681 39.000 -0.049 0.000 0.991 187 F HN 0.062 nan 8.300 nan 0.000 0.474 188 K N 0.214 120.714 120.400 0.166 0.000 2.211 188 K HA -0.011 4.309 4.320 0.000 0.000 0.203 188 K C 2.213 178.843 176.600 0.049 0.000 1.050 188 K CA 1.073 57.410 56.287 0.082 0.000 0.945 188 K CB -1.027 31.506 32.500 0.056 0.000 0.732 188 K HN 0.246 nan 8.250 nan 0.000 0.451 189 A N 1.038 123.879 122.820 0.036 0.000 1.969 189 A HA -0.095 4.226 4.320 0.000 0.000 0.218 189 A C 2.222 179.816 177.584 0.017 0.000 1.169 189 A CA 1.836 53.882 52.037 0.015 0.000 0.635 189 A CB -0.302 18.696 19.000 -0.003 0.000 0.810 189 A HN 0.171 nan 8.150 nan 0.000 0.445 190 V N -3.482 116.451 119.914 0.033 0.000 3.455 190 V HA 0.370 4.490 4.120 0.000 0.000 0.250 190 V C 0.894 177.007 176.094 0.032 0.000 1.230 190 V CA -0.224 62.092 62.300 0.027 0.000 1.105 190 V CB -0.768 31.068 31.823 0.022 0.000 0.850 190 V HN 0.256 nan 8.190 nan 0.000 0.461 191 L N 1.479 122.731 121.223 0.049 0.000 2.466 191 L HA 0.343 4.683 4.340 0.000 0.000 0.257 191 L C 0.581 177.454 176.870 0.005 0.000 1.189 191 L CA -0.344 54.510 54.840 0.023 0.000 0.813 191 L CB 0.337 42.404 42.059 0.013 0.000 1.118 191 L HN 0.128 nan 8.230 nan 0.000 0.471 192 K N 1.696 122.092 120.400 -0.007 0.000 2.414 192 K HA 0.045 4.365 4.320 0.000 0.000 0.272 192 K C -1.656 174.937 176.600 -0.013 0.000 0.993 192 K CA -1.152 55.129 56.287 -0.009 0.000 0.964 192 K CB 0.205 32.698 32.500 -0.012 0.000 0.925 192 K HN 0.297 nan 8.250 nan 0.000 0.487 193 P HA -0.226 nan 4.420 nan 0.000 0.218 193 P C 0.796 178.084 177.300 -0.020 0.000 1.148 193 P CA 1.185 64.277 63.100 -0.013 0.000 0.822 193 P CB 0.140 31.834 31.700 -0.009 0.000 0.784 194 E N -0.944 119.244 120.200 -0.021 0.000 2.427 194 E HA -0.026 4.324 4.350 0.000 0.000 0.196 194 E C -0.038 176.541 176.600 -0.036 0.000 1.028 194 E CA 0.660 57.045 56.400 -0.025 0.000 0.864 194 E CB -1.131 28.558 29.700 -0.018 0.000 0.813 194 E HN 0.088 nan 8.360 nan 0.000 0.514 195 T N 3.582 118.112 114.554 -0.042 0.000 2.834 195 T HA 0.069 4.419 4.350 0.000 0.000 0.298 195 T C 0.164 174.811 174.700 -0.090 0.000 0.966 195 T CA -0.235 61.829 62.100 -0.060 0.000 1.141 195 T CB 0.964 69.797 68.868 -0.059 0.000 0.905 195 T HN 0.091 nan 8.240 nan 0.000 0.535 196 Q N 2.070 121.805 119.800 -0.108 0.000 2.394 196 Q HA 0.384 4.724 4.340 0.000 0.000 0.248 196 Q C -0.283 175.584 176.000 -0.222 0.000 0.992 196 Q CA -0.238 55.474 55.803 -0.151 0.000 0.888 196 Q CB 1.175 29.814 28.738 -0.164 0.000 1.257 196 Q HN 0.394 nan 8.270 nan 0.000 0.462 197 V N 0.412 120.167 119.914 -0.266 0.000 2.604 197 V HA 0.740 4.860 4.120 0.000 0.000 0.305 197 V C 0.212 176.008 176.094 -0.496 0.000 1.043 197 V CA -0.749 61.323 62.300 -0.380 0.000 0.888 197 V CB 1.970 33.616 31.823 -0.296 0.000 0.995 197 V HN 0.853 nan 8.190 nan 0.000 0.429 198 G N 3.048 111.369 108.800 -0.799 0.000 2.481 198 G HA2 0.702 4.662 3.960 0.000 0.000 0.315 198 G HA3 0.702 4.662 3.960 0.000 0.000 0.315 198 G C -1.284 173.153 174.900 -0.772 0.000 1.231 198 G CA -0.748 43.562 45.100 -1.316 0.000 0.968 198 G HN 0.544 nan 8.290 nan 0.000 0.482 199 M N 1.134 120.497 119.600 -0.396 0.000 2.311 199 M HA 0.530 5.010 4.480 0.000 0.000 0.325 199 M C -1.238 175.194 176.300 0.220 0.000 1.061 199 M CA -0.968 54.311 55.300 -0.034 0.000 0.957 199 M CB 1.577 34.151 32.600 -0.042 0.000 1.646 199 M HN 0.642 nan 8.290 nan 0.000 0.434 200 H N 3.616 122.767 119.070 0.135 0.000 2.675 200 H HA 0.787 5.343 4.556 0.000 0.000 0.258 200 H C -1.365 173.977 175.328 0.022 0.000 1.271 200 H CA -0.421 55.689 56.048 0.104 0.000 1.462 200 H CB 0.555 30.383 29.762 0.110 0.000 1.467 200 H HN 0.872 nan 8.280 nan 0.000 0.501 201 A N 4.076 126.810 122.820 -0.143 0.000 2.302 201 A HA 0.380 4.700 4.320 0.000 0.000 0.285 201 A C -0.624 176.807 177.584 -0.255 0.000 1.105 201 A CA -0.484 51.498 52.037 -0.092 0.000 0.816 201 A CB 0.555 19.523 19.000 -0.053 0.000 1.067 201 A HN 0.817 nan 8.150 nan 0.000 0.489 202 H N -0.555 118.502 119.070 -0.022 0.000 2.670 202 H HA 0.301 4.858 4.556 0.000 0.000 0.361 202 H C -0.673 174.699 175.328 0.074 0.000 1.169 202 H CA -0.237 55.808 56.048 -0.005 0.000 1.198 202 H CB 1.806 31.558 29.762 -0.016 0.000 1.700 202 H HN 0.896 nan 8.280 nan 0.000 0.542 203 H N 1.385 120.501 119.070 0.077 0.000 2.507 203 H HA 0.119 4.675 4.556 0.000 0.000 0.294 203 H C 0.726 176.076 175.328 0.036 0.000 1.064 203 H CA -0.189 55.878 56.048 0.031 0.000 1.138 203 H CB -0.026 29.742 29.762 0.010 0.000 1.515 203 H HN 0.479 nan 8.280 nan 0.000 0.547 204 N N 0.070 118.806 118.700 0.059 0.000 2.289 204 N HA -0.090 4.650 4.740 0.000 0.000 0.184 204 N C 0.963 176.436 175.510 -0.062 0.000 1.016 204 N CA 0.844 53.889 53.050 -0.009 0.000 0.872 204 N CB 0.245 38.726 38.487 -0.010 0.000 0.973 204 N HN 0.469 nan 8.380 nan 0.000 0.433 205 L N 0.739 121.917 121.223 -0.076 0.000 2.818 205 L HA 0.144 4.484 4.340 0.000 0.000 0.243 205 L C 0.584 177.363 176.870 -0.152 0.000 1.185 205 L CA -0.064 54.729 54.840 -0.078 0.000 0.988 205 L CB -0.166 41.872 42.059 -0.036 0.000 1.292 205 L HN 0.081 nan 8.230 nan 0.000 0.519 206 S N -0.666 114.825 115.700 -0.348 0.000 3.382 206 S HA -0.226 4.245 4.470 0.000 0.000 0.293 206 S C 0.382 174.835 174.600 -0.246 0.000 1.262 206 S CA 1.039 58.893 58.200 -0.576 0.000 0.969 206 S CB -2.231 60.790 63.200 -0.298 0.000 1.136 206 S HN 0.488 nan 8.310 nan 0.000 0.635 207 L N 0.379 121.567 121.223 -0.059 0.000 2.965 207 L HA 0.451 4.791 4.340 0.000 0.000 0.254 207 L C 2.323 179.304 176.870 0.186 0.000 1.220 207 L CA 0.104 54.994 54.840 0.082 0.000 1.023 207 L CB -0.387 41.694 42.059 0.037 0.000 1.355 207 L HN 0.433 nan 8.230 nan 0.000 0.545 208 G N 0.515 109.569 108.800 0.424 0.000 2.446 208 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 208 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 208 G C 1.398 176.354 174.900 0.094 0.000 1.168 208 G CA 1.020 46.254 45.100 0.224 0.000 0.771 208 G HN 0.178 nan 8.290 nan 0.000 0.551 209 V N 1.321 121.310 119.914 0.125 0.000 2.346 209 V HA 0.012 4.132 4.120 0.000 0.000 0.244 209 V C 3.291 179.490 176.094 0.175 0.000 1.037 209 V CA 1.698 64.091 62.300 0.154 0.000 1.029 209 V CB -0.776 31.125 31.823 0.131 0.000 0.663 209 V HN 0.470 nan 8.190 nan 0.000 0.454 210 A N 0.854 123.756 122.820 0.135 0.000 1.873 210 A HA -0.290 4.030 4.320 0.000 0.000 0.218 210 A C 2.047 179.696 177.584 0.108 0.000 1.193 210 A CA 2.454 54.553 52.037 0.103 0.000 0.629 210 A CB -0.818 18.226 19.000 0.075 0.000 0.826 210 A HN 0.575 nan 8.150 nan 0.000 0.447 211 N N 0.160 118.918 118.700 0.096 0.000 2.223 211 N HA -0.079 4.661 4.740 0.000 0.000 0.185 211 N C 1.915 177.479 175.510 0.091 0.000 1.016 211 N CA 1.550 54.647 53.050 0.078 0.000 0.863 211 N CB -0.421 38.103 38.487 0.061 0.000 0.983 211 N HN 0.485 nan 8.380 nan 0.000 0.429 212 S N 0.675 116.437 115.700 0.104 0.000 2.387 212 S HA 0.086 4.556 4.470 0.000 0.000 0.226 212 S C 2.059 176.845 174.600 0.310 0.000 1.026 212 S CA 0.387 58.647 58.200 0.100 0.000 0.972 212 S CB -0.029 63.117 63.200 -0.090 0.000 0.814 212 S HN 0.262 nan 8.310 nan 0.000 0.477 213 I N 1.218 122.024 120.570 0.392 0.000 2.179 213 I HA -0.155 4.015 4.170 0.000 0.000 0.242 213 I C 2.210 178.522 176.117 0.325 0.000 1.088 213 I CA 0.988 62.564 61.300 0.460 0.000 1.357 213 I CB -0.488 37.651 38.000 0.232 0.000 1.051 213 I HN 0.138 nan 8.210 nan 0.000 0.409 214 V N 1.027 121.046 119.914 0.175 0.000 2.343 214 V HA -0.306 3.814 4.120 0.000 0.000 0.247 214 V C 2.707 178.840 176.094 0.064 0.000 1.051 214 V CA 1.986 64.339 62.300 0.089 0.000 1.036 214 V CB -1.003 30.854 31.823 0.057 0.000 0.654 214 V HN 0.506 nan 8.190 nan 0.000 0.451 215 A N -0.248 122.621 122.820 0.083 0.000 1.908 215 A HA -0.177 4.143 4.320 0.000 0.000 0.218 215 A C 2.389 179.995 177.584 0.036 0.000 1.181 215 A CA 2.165 54.233 52.037 0.050 0.000 0.627 215 A CB -0.717 18.306 19.000 0.038 0.000 0.818 215 A HN 0.343 nan 8.150 nan 0.000 0.445 216 V N 0.135 120.094 119.914 0.075 0.000 2.407 216 V HA -0.263 3.857 4.120 0.000 0.000 0.248 216 V C 2.348 178.373 176.094 -0.114 0.000 1.055 216 V CA 2.235 64.530 62.300 -0.008 0.000 1.049 216 V CB -0.853 30.950 31.823 -0.033 0.000 0.662 216 V HN 0.640 nan 8.190 nan 0.000 0.455 217 E N -0.257 119.836 120.200 -0.179 0.000 2.204 217 E HA -0.178 4.172 4.350 0.000 0.000 0.195 217 E C 1.736 178.177 176.600 -0.265 0.000 0.990 217 E CA 0.848 56.931 56.400 -0.529 0.000 0.821 217 E CB -0.036 29.441 29.700 -0.371 0.000 0.750 217 E HN 0.550 nan 8.360 nan 0.000 0.477 218 E N -0.486 119.665 120.200 -0.081 0.000 2.445 218 E HA 0.048 4.399 4.350 0.000 0.000 0.189 218 E C 0.829 177.449 176.600 0.033 0.000 1.069 218 E CA 0.406 56.800 56.400 -0.009 0.000 0.871 218 E CB 0.874 30.576 29.700 0.003 0.000 0.991 218 E HN 0.383 nan 8.360 nan 0.000 0.481 219 G N 1.161 109.995 108.800 0.057 0.000 2.144 219 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 219 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 219 G C 0.497 175.398 174.900 0.002 0.000 0.988 219 G CA 0.037 45.170 45.100 0.054 0.000 0.659 219 G HN 0.392 nan 8.290 nan 0.000 0.522 220 C N 0.810 120.102 119.300 -0.012 0.000 2.676 220 C HA 0.503 4.963 4.460 0.000 0.000 0.416 220 C C 1.698 176.648 174.990 -0.066 0.000 1.299 220 C CA 0.498 59.478 59.018 -0.063 0.000 2.048 220 C CB 0.140 27.841 27.740 -0.064 0.000 2.713 220 C HN 0.503 nan 8.230 nan 0.000 0.624 221 D N 1.836 122.169 120.400 -0.111 0.000 2.323 221 D HA 0.086 4.726 4.640 0.000 0.000 0.218 221 D C 0.492 176.765 176.300 -0.046 0.000 0.973 221 D CA 0.822 54.776 54.000 -0.077 0.000 0.890 221 D CB 0.207 40.938 40.800 -0.114 0.000 1.011 221 D HN 0.608 nan 8.370 nan 0.000 0.499 222 R N 0.536 120.943 120.500 -0.154 0.000 2.670 222 R HA 0.629 4.970 4.340 0.000 0.000 0.289 222 R C -0.981 175.266 176.300 -0.088 0.000 0.965 222 R CA -0.644 55.406 56.100 -0.083 0.000 0.899 222 R CB 3.074 33.217 30.300 -0.261 0.000 1.173 222 R HN -0.220 nan 8.270 nan 0.000 0.456 223 V N 2.290 122.234 119.914 0.050 0.000 2.483 223 V HA 0.188 4.308 4.120 0.000 0.000 0.297 223 V C -0.813 175.308 176.094 0.046 0.000 1.027 223 V CA -0.896 61.367 62.300 -0.061 0.000 0.855 223 V CB 1.989 33.598 31.823 -0.357 0.000 0.995 223 V HN 0.649 nan 8.190 nan 0.000 0.424 224 D N 3.367 123.842 120.400 0.124 0.000 2.256 224 D HA 0.817 5.458 4.640 0.000 0.000 0.250 224 D C 0.076 176.310 176.300 -0.110 0.000 1.093 224 D CA 0.484 54.555 54.000 0.118 0.000 0.882 224 D CB 1.936 42.895 40.800 0.266 0.000 1.185 224 D HN 0.915 nan 8.370 nan 0.000 0.437 225 A N 1.023 123.787 122.820 -0.093 0.000 2.564 225 A HA 0.767 5.087 4.320 0.000 0.000 0.291 225 A C -1.211 176.325 177.584 -0.080 0.000 1.102 225 A CA -0.655 51.295 52.037 -0.144 0.000 0.660 225 A CB 1.217 20.130 19.000 -0.146 0.000 1.283 225 A HN 0.540 nan 8.150 nan 0.000 0.430 226 S N -0.570 115.080 115.700 -0.083 0.000 2.556 226 S HA 0.692 5.162 4.470 0.000 0.000 0.271 226 S C -0.894 173.684 174.600 -0.036 0.000 1.135 226 S CA -0.748 57.427 58.200 -0.041 0.000 0.858 226 S CB 0.796 63.980 63.200 -0.026 0.000 1.114 226 S HN 0.900 nan 8.310 nan 0.000 0.468 227 L N 2.120 123.332 121.223 -0.017 0.000 2.513 227 L HA 0.397 4.737 4.340 0.000 0.000 0.272 227 L C 1.359 178.218 176.870 -0.018 0.000 1.187 227 L CA 0.597 55.426 54.840 -0.018 0.000 0.895 227 L CB 0.289 42.342 42.059 -0.011 0.000 1.147 227 L HN 1.339 nan 8.230 nan 0.000 0.483 228 A N 3.048 125.850 122.820 -0.030 0.000 2.945 228 A HA -0.203 4.118 4.320 0.000 0.000 0.263 228 A C 1.450 179.013 177.584 -0.034 0.000 1.293 228 A CA 1.133 53.153 52.037 -0.028 0.000 0.944 228 A CB -2.153 16.840 19.000 -0.011 0.000 1.093 228 A HN 1.728 nan 8.150 nan 0.000 0.786 229 G N -2.937 105.828 108.800 -0.058 0.000 2.168 229 G HA2 -0.152 3.809 3.960 0.000 0.000 0.263 229 G HA3 -0.152 3.809 3.960 0.000 0.000 0.263 229 G C 0.232 175.121 174.900 -0.019 0.000 0.977 229 G CA 1.081 46.138 45.100 -0.073 0.000 0.659 229 G HN 2.124 nan 8.290 nan 0.000 0.533 230 M N 0.996 120.599 119.600 0.005 0.000 2.394 230 M HA 0.436 4.917 4.480 0.000 0.000 0.394 230 M C 0.920 177.254 176.300 0.056 0.000 1.611 230 M CA 1.509 56.830 55.300 0.036 0.000 0.941 230 M CB -0.405 32.232 32.600 0.061 0.000 2.094 230 M HN 1.545 nan 8.290 nan 0.000 0.485 231 G N 3.058 111.907 108.800 0.082 0.000 2.313 231 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 231 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 231 G C -1.707 173.310 174.900 0.195 0.000 1.356 231 G CA -0.556 44.639 45.100 0.158 0.000 0.833 231 G HN 0.983 nan 8.290 nan 0.000 0.552 232 A N -0.668 122.326 122.820 0.289 0.000 2.425 232 A HA 0.790 5.110 4.320 0.000 0.000 0.242 232 A C 1.699 179.306 177.584 0.038 0.000 1.077 232 A CA 1.777 53.865 52.037 0.085 0.000 0.781 232 A CB -0.115 18.777 19.000 -0.181 0.000 1.020 232 A HN 2.888 nan 8.150 nan 0.000 0.494 233 G N 0.444 109.223 108.800 -0.034 0.000 2.591 233 G HA2 0.056 4.017 3.960 0.000 0.000 0.298 233 G HA3 0.056 4.017 3.960 0.000 0.000 0.298 233 G C 1.177 176.104 174.900 0.044 0.000 1.195 233 G CA 1.244 46.331 45.100 -0.022 0.000 0.989 233 G HN 2.204 nan 8.290 nan 0.000 0.551 234 A N 0.869 123.733 122.820 0.072 0.000 2.259 234 A HA 0.619 4.939 4.320 0.000 0.000 0.208 234 A C 1.963 179.641 177.584 0.158 0.000 1.201 234 A CA 1.769 53.866 52.037 0.100 0.000 0.824 234 A CB -1.026 18.021 19.000 0.078 0.000 0.838 234 A HN 2.872 nan 8.150 nan 0.000 0.485 235 G N -0.811 108.097 108.800 0.181 0.000 2.592 235 G HA2 -0.107 3.853 3.960 0.000 0.000 0.684 235 G HA3 -0.107 3.853 3.960 0.000 0.000 0.684 235 G C -0.589 174.358 174.900 0.078 0.000 1.291 235 G CA -0.367 44.817 45.100 0.139 0.000 0.891 235 G HN 0.504 nan 8.290 nan 0.000 0.544 236 N N -0.126 118.491 118.700 -0.139 0.000 2.366 236 N HA 0.616 5.356 4.740 0.000 0.000 0.277 236 N C 0.861 176.194 175.510 -0.294 0.000 1.275 236 N CA 0.322 53.124 53.050 -0.414 0.000 0.964 236 N CB 0.451 38.712 38.487 -0.375 0.000 1.167 236 N HN 1.313 nan 8.380 nan 0.000 0.568 237 A N 1.172 123.798 122.820 -0.322 0.000 2.546 237 A HA 0.171 4.491 4.320 0.000 0.000 0.243 237 A C -2.115 175.322 177.584 -0.246 0.000 1.063 237 A CA -0.777 51.093 52.037 -0.278 0.000 0.757 237 A CB -0.433 18.433 19.000 -0.224 0.000 0.991 237 A HN 0.452 nan 8.150 nan 0.000 0.503 238 P HA 0.043 nan 4.420 nan 0.000 0.276 238 P C 0.798 178.060 177.300 -0.062 0.000 1.264 238 P CA -0.304 62.696 63.100 -0.166 0.000 0.769 238 P CB 0.942 32.522 31.700 -0.200 0.000 0.840 239 L N 5.484 126.685 121.223 -0.037 0.000 1.989 239 L HA -0.224 4.116 4.340 0.000 0.000 0.211 239 L C 2.309 179.206 176.870 0.046 0.000 1.071 239 L CA 2.150 57.007 54.840 0.028 0.000 0.749 239 L CB -1.118 40.947 42.059 0.010 0.000 0.890 239 L HN 0.378 nan 8.230 nan 0.000 0.431 240 E N -0.718 119.477 120.200 -0.008 0.000 2.204 240 E HA -0.161 4.190 4.350 0.000 0.000 0.195 240 E C 1.990 178.564 176.600 -0.044 0.000 0.990 240 E CA 1.805 58.185 56.400 -0.034 0.000 0.821 240 E CB -1.040 28.629 29.700 -0.052 0.000 0.750 240 E HN 0.447 nan 8.360 nan 0.000 0.477 241 V N 0.863 120.761 119.914 -0.027 0.000 2.323 241 V HA -0.176 3.944 4.120 0.000 0.000 0.244 241 V C 2.281 178.357 176.094 -0.031 0.000 1.041 241 V CA 1.692 63.970 62.300 -0.037 0.000 1.025 241 V CB -0.883 30.919 31.823 -0.036 0.000 0.656 241 V HN 0.161 nan 8.190 nan 0.000 0.451 242 F N 0.776 120.669 119.950 -0.095 0.000 2.095 242 F HA -0.212 4.315 4.527 0.000 0.000 0.298 242 F C 2.192 177.934 175.800 -0.097 0.000 1.104 242 F CA 1.696 59.654 58.000 -0.071 0.000 1.232 242 F CB -0.186 38.792 39.000 -0.035 0.000 0.987 242 F HN 0.020 nan 8.300 nan 0.000 0.475 243 I N 0.806 121.284 120.570 -0.153 0.000 2.226 243 I HA -0.246 3.925 4.170 0.000 0.000 0.245 243 I C 2.775 178.646 176.117 -0.410 0.000 1.100 243 I CA 1.388 62.457 61.300 -0.385 0.000 1.374 243 I CB -2.210 35.604 38.000 -0.310 0.000 1.057 243 I HN 0.264 nan 8.210 nan 0.000 0.413 244 A N 0.738 123.407 122.820 -0.252 0.000 1.908 244 A HA -0.157 4.164 4.320 0.000 0.000 0.218 244 A C 2.553 179.991 177.584 -0.244 0.000 1.181 244 A CA 2.017 53.935 52.037 -0.198 0.000 0.627 244 A CB -0.961 17.963 19.000 -0.128 0.000 0.818 244 A HN 0.253 nan 8.150 nan 0.000 0.445 245 V N -0.235 119.492 119.914 -0.311 0.000 2.358 245 V HA -0.211 3.910 4.120 0.000 0.000 0.246 245 V C 3.057 178.835 176.094 -0.527 0.000 1.047 245 V CA 1.829 63.907 62.300 -0.370 0.000 1.035 245 V CB -1.318 30.295 31.823 -0.350 0.000 0.658 245 V HN 0.622 nan 8.190 nan 0.000 0.452 246 A N 0.043 122.472 122.820 -0.651 0.000 1.883 246 A HA -0.305 4.015 4.320 0.000 0.000 0.217 246 A C 2.197 179.642 177.584 -0.232 0.000 1.186 246 A CA 2.291 53.992 52.037 -0.561 0.000 0.624 246 A CB -0.569 18.207 19.000 -0.372 0.000 0.822 246 A HN 0.577 nan 8.150 nan 0.000 0.444 247 E N -0.328 119.795 120.200 -0.128 0.000 2.058 247 E HA -0.197 4.153 4.350 0.000 0.000 0.194 247 E C 2.220 178.787 176.600 -0.056 0.000 0.997 247 E CA 1.385 57.809 56.400 0.040 0.000 0.801 247 E CB -0.097 29.623 29.700 0.034 0.000 0.746 247 E HN 0.373 nan 8.360 nan 0.000 0.450 248 R N -0.022 120.392 120.500 -0.143 0.000 2.096 248 R HA -0.058 4.282 4.340 0.000 0.000 0.235 248 R C 2.350 178.546 176.300 -0.174 0.000 1.127 248 R CA 0.908 56.925 56.100 -0.137 0.000 0.968 248 R CB -0.746 29.463 30.300 -0.151 0.000 0.861 248 R HN 0.346 nan 8.270 nan 0.000 0.440 249 L N -0.307 120.719 121.223 -0.328 0.000 2.551 249 L HA 0.055 4.395 4.340 0.000 0.000 0.228 249 L C 1.121 177.898 176.870 -0.155 0.000 1.153 249 L CA 0.762 55.358 54.840 -0.407 0.000 0.851 249 L CB -0.311 41.103 42.059 -1.074 0.000 0.959 249 L HN 0.408 nan 8.230 nan 0.000 0.451 250 G N -1.646 107.134 108.800 -0.033 0.000 2.136 250 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 250 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 250 G C -0.163 174.909 174.900 0.285 0.000 0.989 250 G CA -0.457 44.711 45.100 0.113 0.000 0.682 250 G HN 0.142 nan 8.290 nan 0.000 0.522 251 W N 0.320 121.656 121.300 0.061 0.000 2.150 251 W HA 0.543 5.203 4.660 0.000 0.000 0.341 251 W C 0.632 177.170 176.519 0.032 0.000 1.276 251 W CA -1.304 56.085 57.345 0.073 0.000 1.238 251 W CB 0.170 29.694 29.460 0.106 0.000 1.128 251 W HN 0.149 nan 8.180 nan 0.000 0.581 252 N N 2.346 121.164 118.700 0.195 0.000 3.034 252 N HA -0.051 4.690 4.740 0.000 0.000 0.265 252 N C 1.240 176.782 175.510 0.054 0.000 1.166 252 N CA 0.034 53.097 53.050 0.022 0.000 1.081 252 N CB -0.404 38.084 38.487 0.001 0.000 1.378 252 N HN 0.437 nan 8.380 nan 0.000 0.520 253 H N 0.950 120.112 119.070 0.155 0.000 2.512 253 H HA 0.152 4.708 4.556 0.000 0.000 0.279 253 H C 1.022 176.418 175.328 0.114 0.000 0.999 253 H CA 0.735 56.884 56.048 0.169 0.000 1.283 253 H CB 0.097 29.964 29.762 0.175 0.000 1.421 253 H HN 0.424 nan 8.280 nan 0.000 0.554 254 G N 1.758 110.454 108.800 -0.173 0.000 2.179 254 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 254 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 254 G C 0.443 175.392 174.900 0.082 0.000 1.010 254 G CA 0.956 46.029 45.100 -0.044 0.000 0.736 254 G HN 0.921 nan 8.290 nan 0.000 0.513 255 T N -3.173 111.575 114.554 0.324 0.000 2.905 255 T HA 0.615 4.966 4.350 0.000 0.000 0.283 255 T C -0.700 174.130 174.700 0.215 0.000 1.031 255 T CA -0.034 62.204 62.100 0.229 0.000 1.002 255 T CB 2.570 71.563 68.868 0.208 0.000 1.200 255 T HN 0.118 nan 8.240 nan 0.000 0.560 256 D N 0.384 120.853 120.400 0.115 0.000 2.454 256 D HA 0.322 4.962 4.640 0.000 0.000 0.225 256 D C 0.997 177.354 176.300 0.096 0.000 1.081 256 D CA -0.748 53.315 54.000 0.106 0.000 0.864 256 D CB 0.854 41.695 40.800 0.068 0.000 1.040 256 D HN 0.449 nan 8.370 nan 0.000 0.517 257 L N 5.370 126.653 121.223 0.100 0.000 2.012 257 L HA -0.124 4.216 4.340 0.000 0.000 0.210 257 L C 1.534 178.440 176.870 0.060 0.000 1.073 257 L CA 1.810 56.671 54.840 0.036 0.000 0.748 257 L CB -0.930 41.139 42.059 0.016 0.000 0.891 257 L HN 0.667 nan 8.230 nan 0.000 0.431 258 Y N 0.097 120.394 120.300 -0.005 0.000 2.165 258 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 258 Y C 2.439 178.335 175.900 -0.007 0.000 1.155 258 Y CA 2.438 60.533 58.100 -0.007 0.000 1.164 258 Y CB -0.553 37.904 38.460 -0.004 0.000 0.978 258 Y HN 0.258 nan 8.280 nan 0.000 0.513 259 T N 1.118 115.762 114.554 0.150 0.000 2.684 259 T HA -0.226 4.124 4.350 0.000 0.000 0.267 259 T C 1.960 176.645 174.700 -0.024 0.000 1.036 259 T CA 1.903 64.041 62.100 0.063 0.000 1.148 259 T CB -0.552 68.357 68.868 0.068 0.000 0.863 259 T HN 0.307 nan 8.240 nan 0.000 0.436 260 L N 0.077 121.287 121.223 -0.022 0.000 2.027 260 L HA -0.061 4.279 4.340 0.000 0.000 0.206 260 L C 2.740 179.561 176.870 -0.080 0.000 1.074 260 L CA 1.292 56.109 54.840 -0.039 0.000 0.745 260 L CB -0.581 41.464 42.059 -0.024 0.000 0.898 260 L HN 0.285 nan 8.230 nan 0.000 0.433 261 M N -0.455 119.070 119.600 -0.125 0.000 2.108 261 M HA -0.225 4.255 4.480 0.000 0.000 0.261 261 M C 1.803 177.987 176.300 -0.193 0.000 1.066 261 M CA 1.608 56.810 55.300 -0.164 0.000 1.107 261 M CB -0.506 31.968 32.600 -0.210 0.000 1.356 261 M HN 0.203 nan 8.290 nan 0.000 0.406 262 D N 0.476 120.716 120.400 -0.268 0.000 2.117 262 D HA -0.058 4.582 4.640 0.000 0.000 0.198 262 D C 2.037 178.272 176.300 -0.107 0.000 0.982 262 D CA 1.601 55.470 54.000 -0.217 0.000 0.828 262 D CB -0.237 40.418 40.800 -0.242 0.000 0.967 262 D HN 0.327 nan 8.370 nan 0.000 0.464 263 A N 1.061 123.834 122.820 -0.078 0.000 1.933 263 A HA -0.048 4.272 4.320 0.000 0.000 0.218 263 A C 2.303 179.865 177.584 -0.037 0.000 1.175 263 A CA 2.120 54.131 52.037 -0.042 0.000 0.628 263 A CB -0.674 18.308 19.000 -0.030 0.000 0.814 263 A HN 0.227 nan 8.150 nan 0.000 0.444 264 A N -0.155 122.636 122.820 -0.047 0.000 1.883 264 A HA -0.186 4.134 4.320 0.000 0.000 0.217 264 A C 1.724 179.290 177.584 -0.031 0.000 1.186 264 A CA 2.066 54.081 52.037 -0.036 0.000 0.624 264 A CB -0.444 18.529 19.000 -0.045 0.000 0.822 264 A HN 0.445 nan 8.150 nan 0.000 0.444 265 D N -0.996 119.377 120.400 -0.046 0.000 2.338 265 D HA 0.030 4.671 4.640 0.000 0.000 0.208 265 D C 0.776 177.060 176.300 -0.027 0.000 0.997 265 D CA 0.654 54.633 54.000 -0.036 0.000 0.880 265 D CB -0.088 40.684 40.800 -0.046 0.000 0.980 265 D HN 0.334 nan 8.370 nan 0.000 0.509 266 D N -0.561 119.820 120.400 -0.031 0.000 2.366 266 D HA 0.167 4.808 4.640 0.000 0.000 0.205 266 D C 1.828 178.125 176.300 -0.005 0.000 1.022 266 D CA 0.245 54.234 54.000 -0.018 0.000 0.868 266 D CB 0.974 41.761 40.800 -0.023 0.000 0.953 266 D HN 0.266 nan 8.370 nan 0.000 0.514 267 I N -0.752 119.816 120.570 -0.004 0.000 3.570 267 I HA -0.035 4.135 4.170 0.000 0.000 0.270 267 I C 2.001 178.133 176.117 0.026 0.000 1.162 267 I CA 0.207 61.514 61.300 0.010 0.000 1.413 267 I CB 0.307 38.309 38.000 0.004 0.000 1.437 267 I HN -0.227 nan 8.210 nan 0.000 0.457 268 V N 0.966 120.893 119.914 0.023 0.000 2.379 268 V HA -0.059 4.061 4.120 0.000 0.000 0.243 268 V C 2.491 178.606 176.094 0.034 0.000 1.035 268 V CA 1.410 63.737 62.300 0.045 0.000 1.035 268 V CB -0.637 31.209 31.823 0.037 0.000 0.673 268 V HN 0.268 nan 8.190 nan 0.000 0.457 269 R N 0.172 120.680 120.500 0.014 0.000 2.091 269 R HA -0.158 4.182 4.340 0.000 0.000 0.238 269 R C -0.031 176.274 176.300 0.009 0.000 1.136 269 R CA 1.989 58.094 56.100 0.007 0.000 0.959 269 R CB -1.497 28.802 30.300 -0.001 0.000 0.856 269 R HN 0.443 nan 8.270 nan 0.000 0.437 270 P HA -0.127 nan 4.420 nan 0.000 0.221 270 P C 0.703 178.012 177.300 0.016 0.000 1.145 270 P CA 1.176 64.283 63.100 0.013 0.000 0.795 270 P CB 0.048 31.758 31.700 0.017 0.000 0.775 271 L N -1.760 119.478 121.223 0.024 0.000 2.558 271 L HA 0.032 4.372 4.340 0.000 0.000 0.225 271 L C 0.977 177.835 176.870 -0.020 0.000 1.128 271 L CA 0.255 55.105 54.840 0.018 0.000 0.868 271 L CB -0.534 41.562 42.059 0.062 0.000 1.006 271 L HN 0.009 nan 8.230 nan 0.000 0.454 272 Q N 0.982 120.772 119.800 -0.016 0.000 2.296 272 Q HA -0.013 4.327 4.340 0.000 0.000 0.262 272 Q C 0.380 176.363 176.000 -0.028 0.000 0.981 272 Q CA -0.200 55.585 55.803 -0.030 0.000 0.905 272 Q CB 1.234 29.963 28.738 -0.015 0.000 1.186 272 Q HN 0.205 nan 8.270 nan 0.000 0.399 273 D N 2.094 122.470 120.400 -0.040 0.000 2.269 273 D HA -0.080 4.560 4.640 0.000 0.000 0.220 273 D C 0.360 176.645 176.300 -0.024 0.000 0.962 273 D CA 0.477 54.459 54.000 -0.030 0.000 0.884 273 D CB 0.302 41.081 40.800 -0.035 0.000 1.023 273 D HN 0.173 nan 8.370 nan 0.000 0.484 274 R N 1.619 122.101 120.500 -0.029 0.000 2.215 274 R HA 0.343 4.683 4.340 0.000 0.000 0.336 274 R C -2.659 173.634 176.300 -0.013 0.000 0.996 274 R CA -1.956 54.133 56.100 -0.019 0.000 0.847 274 R CB 0.696 30.981 30.300 -0.024 0.000 1.127 274 R HN -0.081 nan 8.270 nan 0.000 0.465 275 P HA -0.095 nan 4.420 nan 0.000 0.261 275 P C -0.597 176.708 177.300 0.008 0.000 1.165 275 P CA 0.098 63.199 63.100 0.002 0.000 0.759 275 P CB 0.421 32.124 31.700 0.004 0.000 0.772 276 V N 5.843 125.765 119.914 0.015 0.000 2.356 276 V HA 0.291 4.411 4.120 0.000 0.000 0.258 276 V C 0.847 176.969 176.094 0.047 0.000 1.065 276 V CA 0.306 62.624 62.300 0.030 0.000 0.935 276 V CB -0.905 30.936 31.823 0.030 0.000 1.061 276 V HN 0.657 nan 8.190 nan 0.000 0.484 277 R N 2.721 123.250 120.500 0.049 0.000 2.733 277 R HA 0.703 5.043 4.340 0.000 0.000 0.272 277 R C -1.868 174.455 176.300 0.038 0.000 1.029 277 R CA -1.046 55.087 56.100 0.055 0.000 0.888 277 R CB 1.711 32.030 30.300 0.032 0.000 1.251 277 R HN 0.079 nan 8.270 nan 0.000 0.464 278 V N 2.472 122.396 119.914 0.017 0.000 2.408 278 V HA 0.232 4.352 4.120 0.000 0.000 0.267 278 V C -0.568 175.517 176.094 -0.015 0.000 1.047 278 V CA 0.230 62.518 62.300 -0.020 0.000 0.937 278 V CB 0.196 31.971 31.823 -0.079 0.000 0.999 278 V HN 0.908 nan 8.190 nan 0.000 0.472 279 D N 3.416 123.809 120.400 -0.010 0.000 2.798 279 D HA 0.276 4.916 4.640 0.000 0.000 0.308 279 D C 1.018 177.310 176.300 -0.013 0.000 1.187 279 D CA -0.918 53.076 54.000 -0.011 0.000 1.033 279 D CB 0.724 41.521 40.800 -0.004 0.000 1.445 279 D HN 0.076 nan 8.370 nan 0.000 0.550 280 R N -0.307 120.185 120.500 -0.014 0.000 2.096 280 R HA -0.215 4.126 4.340 0.000 0.000 0.240 280 R C 1.237 177.531 176.300 -0.010 0.000 1.139 280 R CA 2.040 58.129 56.100 -0.020 0.000 0.952 280 R CB -0.139 30.149 30.300 -0.020 0.000 0.854 280 R HN 0.461 nan 8.270 nan 0.000 0.436 281 E N -0.658 119.543 120.200 0.002 0.000 2.072 281 E HA -0.105 4.245 4.350 0.000 0.000 0.190 281 E C 1.998 178.609 176.600 0.018 0.000 0.982 281 E CA 1.944 58.354 56.400 0.016 0.000 0.803 281 E CB -0.133 29.580 29.700 0.022 0.000 0.755 281 E HN 0.605 nan 8.360 nan 0.000 0.453 282 T N -0.867 113.694 114.554 0.011 0.000 2.985 282 T HA -0.031 4.319 4.350 0.000 0.000 0.266 282 T C 1.812 176.515 174.700 0.004 0.000 1.076 282 T CA 0.475 62.580 62.100 0.009 0.000 1.135 282 T CB -0.188 68.687 68.868 0.011 0.000 0.890 282 T HN 0.064 nan 8.240 nan 0.000 0.480 283 L N 2.226 123.449 121.223 -0.000 0.000 2.093 283 L HA 0.296 4.637 4.340 0.000 0.000 0.208 283 L C 2.595 179.487 176.870 0.037 0.000 1.085 283 L CA 1.854 56.697 54.840 0.004 0.000 0.755 283 L CB -1.217 40.832 42.059 -0.016 0.000 0.904 283 L HN 0.354 nan 8.230 nan 0.000 0.435 284 G N -0.221 108.597 108.800 0.029 0.000 2.440 284 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 284 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 284 G C 1.577 176.529 174.900 0.087 0.000 1.154 284 G CA 1.218 46.354 45.100 0.060 0.000 0.767 284 G HN 0.459 nan 8.290 nan 0.000 0.552 285 L N 0.767 122.017 121.223 0.045 0.000 2.012 285 L HA -0.009 4.331 4.340 0.000 0.000 0.210 285 L C 3.183 180.044 176.870 -0.014 0.000 1.073 285 L CA 1.211 56.058 54.840 0.012 0.000 0.748 285 L CB -0.768 41.270 42.059 -0.034 0.000 0.891 285 L HN 0.307 nan 8.230 nan 0.000 0.431 286 G N -1.287 107.509 108.800 -0.006 0.000 2.402 286 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 286 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 286 G C 1.524 176.411 174.900 -0.022 0.000 1.162 286 G CA 0.696 45.775 45.100 -0.036 0.000 0.777 286 G HN 0.350 nan 8.290 nan 0.000 0.539 287 Y N 1.655 121.919 120.300 -0.059 0.000 2.220 287 Y HA 0.182 4.732 4.550 0.000 0.000 0.291 287 Y C 2.795 178.678 175.900 -0.028 0.000 1.129 287 Y CA 1.402 59.478 58.100 -0.040 0.000 1.161 287 Y CB -0.029 38.419 38.460 -0.021 0.000 0.997 287 Y HN 0.223 nan 8.280 nan 0.000 0.522 288 A N -0.449 122.441 122.820 0.118 0.000 2.132 288 A HA 0.291 4.611 4.320 0.000 0.000 0.213 288 A C 1.670 179.260 177.584 0.009 0.000 1.154 288 A CA 0.744 52.827 52.037 0.077 0.000 0.753 288 A CB -1.133 17.958 19.000 0.151 0.000 0.826 288 A HN 0.866 nan 8.150 nan 0.000 0.469 289 G N -0.619 108.131 108.800 -0.083 0.000 2.289 289 G HA2 -0.119 3.842 3.960 0.000 0.000 0.280 289 G HA3 -0.119 3.842 3.960 0.000 0.000 0.280 289 G C -0.129 174.786 174.900 0.024 0.000 1.089 289 G CA 0.182 45.163 45.100 -0.199 0.000 0.939 289 G HN 0.815 nan 8.290 nan 0.000 0.499 290 V N 0.520 120.427 119.914 -0.012 0.000 2.472 290 V HA 0.455 4.575 4.120 0.000 0.000 0.290 290 V C 0.705 176.691 176.094 -0.179 0.000 1.037 290 V CA -1.310 60.976 62.300 -0.024 0.000 0.908 290 V CB 1.485 33.339 31.823 0.052 0.000 0.985 290 V HN 0.382 nan 8.190 nan 0.000 0.454 291 Y N 3.005 122.991 120.300 -0.523 0.000 2.865 291 Y HA -0.124 4.426 4.550 0.000 0.000 0.338 291 Y C 1.814 177.359 175.900 -0.591 0.000 1.269 291 Y CA 0.912 58.632 58.100 -0.634 0.000 1.585 291 Y CB 0.784 38.657 38.460 -0.980 0.000 1.224 291 Y HN 0.780 nan 8.280 nan 0.000 0.554 292 S N 2.082 117.337 115.700 -0.741 0.000 2.419 292 S HA -0.201 4.269 4.470 0.000 0.000 0.233 292 S C 2.083 176.482 174.600 -0.336 0.000 1.016 292 S CA 1.297 59.191 58.200 -0.509 0.000 0.974 292 S CB -0.355 62.410 63.200 -0.724 0.000 0.786 292 S HN 0.847 nan 8.310 nan 0.000 0.492 293 S N 0.901 116.394 115.700 -0.345 0.000 2.507 293 S HA 0.019 4.489 4.470 0.000 0.000 0.235 293 S C 1.288 176.083 174.600 0.324 0.000 0.988 293 S CA 0.425 58.512 58.200 -0.187 0.000 0.944 293 S CB -0.607 62.416 63.200 -0.295 0.000 0.762 293 S HN 0.377 nan 8.310 nan 0.000 0.526 294 F N 1.363 121.406 119.950 0.155 0.000 2.546 294 F HA 0.209 4.737 4.527 0.000 0.000 0.298 294 F C 1.856 177.746 175.800 0.151 0.000 1.120 294 F CA -0.751 57.370 58.000 0.201 0.000 1.456 294 F CB -1.310 37.786 39.000 0.159 0.000 1.088 294 F HN 0.286 nan 8.300 nan 0.000 0.572 295 L N 0.995 122.359 121.223 0.235 0.000 1.971 295 L HA -0.224 4.117 4.340 0.000 0.000 0.215 295 L C 2.540 179.467 176.870 0.096 0.000 1.072 295 L CA 1.988 56.905 54.840 0.129 0.000 0.758 295 L CB -0.458 41.631 42.059 0.049 0.000 0.889 295 L HN -0.088 nan 8.230 nan 0.000 0.433 296 R N -1.176 119.342 120.500 0.031 0.000 2.148 296 R HA -0.055 4.285 4.340 0.000 0.000 0.223 296 R C 2.212 178.474 176.300 -0.063 0.000 1.088 296 R CA 1.057 57.123 56.100 -0.057 0.000 0.985 296 R CB -0.873 29.340 30.300 -0.146 0.000 0.880 296 R HN 0.623 nan 8.270 nan 0.000 0.451 297 H N 0.471 119.611 119.070 0.117 0.000 2.395 297 H HA 0.081 4.638 4.556 0.000 0.000 0.299 297 H C 1.935 177.310 175.328 0.078 0.000 1.070 297 H CA 1.356 57.464 56.048 0.100 0.000 1.356 297 H CB 0.079 29.903 29.762 0.104 0.000 1.401 297 H HN 0.196 nan 8.280 nan 0.000 0.524 298 A N 1.161 124.101 122.820 0.200 0.000 1.968 298 A HA -0.120 4.200 4.320 0.000 0.000 0.217 298 A C 2.255 179.904 177.584 0.109 0.000 1.169 298 A CA 1.118 53.240 52.037 0.142 0.000 0.638 298 A CB -0.185 18.906 19.000 0.152 0.000 0.812 298 A HN 0.397 nan 8.150 nan 0.000 0.446 299 E N -0.294 119.958 120.200 0.086 0.000 2.106 299 E HA -0.105 4.245 4.350 0.000 0.000 0.192 299 E C 1.778 178.410 176.600 0.054 0.000 0.984 299 E CA 1.049 57.483 56.400 0.057 0.000 0.806 299 E CB -0.231 29.488 29.700 0.033 0.000 0.750 299 E HN 0.704 nan 8.360 nan 0.000 0.458 300 I N 1.045 121.651 120.570 0.059 0.000 2.252 300 I HA -0.225 3.946 4.170 0.000 0.000 0.245 300 I C 2.507 178.667 176.117 0.071 0.000 1.102 300 I CA 0.916 62.248 61.300 0.054 0.000 1.385 300 I CB -0.216 37.822 38.000 0.064 0.000 1.064 300 I HN 0.060 nan 8.210 nan 0.000 0.414 301 A N 0.666 123.564 122.820 0.130 0.000 1.930 301 A HA -0.068 4.252 4.320 0.000 0.000 0.217 301 A C 2.535 180.244 177.584 0.207 0.000 1.175 301 A CA 1.555 53.727 52.037 0.225 0.000 0.627 301 A CB -0.720 18.437 19.000 0.262 0.000 0.815 301 A HN 0.406 nan 8.150 nan 0.000 0.443 302 A N -0.002 122.895 122.820 0.129 0.000 1.877 302 A HA 0.140 4.460 4.320 0.000 0.000 0.216 302 A C 2.475 180.102 177.584 0.073 0.000 1.186 302 A CA 2.122 54.220 52.037 0.102 0.000 0.620 302 A CB -0.943 18.100 19.000 0.071 0.000 0.822 302 A HN 1.026 nan 8.150 nan 0.000 0.443 303 A N -0.806 122.039 122.820 0.041 0.000 1.968 303 A HA -0.056 4.264 4.320 0.000 0.000 0.217 303 A C 2.132 179.698 177.584 -0.030 0.000 1.169 303 A CA 1.688 53.731 52.037 0.009 0.000 0.638 303 A CB -0.336 18.665 19.000 0.001 0.000 0.812 303 A HN 0.505 nan 8.150 nan 0.000 0.446 304 K N -1.442 118.915 120.400 -0.072 0.000 2.062 304 K HA -0.102 4.218 4.320 0.000 0.000 0.205 304 K C 0.783 177.171 176.600 -0.353 0.000 1.051 304 K CA 1.329 57.468 56.287 -0.246 0.000 0.941 304 K CB -0.165 32.109 32.500 -0.377 0.000 0.719 304 K HN 0.555 nan 8.250 nan 0.000 0.440 305 Y N 0.555 120.858 120.300 0.006 0.000 2.493 305 Y HA 0.141 4.691 4.550 0.001 0.000 0.275 305 Y C 0.057 175.959 175.900 0.004 0.000 1.183 305 Y CA -0.260 57.842 58.100 0.003 0.000 1.258 305 Y CB -0.066 38.394 38.460 0.000 0.000 1.108 305 Y HN 0.211 nan 8.280 nan 0.000 0.521 306 N N 0.953 119.705 118.700 0.085 0.000 2.708 306 N HA -0.200 4.541 4.740 0.000 0.000 0.255 306 N C -1.466 174.085 175.510 0.068 0.000 1.046 306 N CA 0.522 53.606 53.050 0.058 0.000 0.715 306 N CB -1.237 37.274 38.487 0.039 0.000 0.895 306 N HN 0.416 nan 8.380 nan 0.000 0.545 307 L N -0.469 120.800 121.223 0.076 0.000 2.230 307 L HA 0.545 4.885 4.340 0.000 0.000 0.255 307 L C 0.455 177.353 176.870 0.048 0.000 1.039 307 L CA -1.145 53.731 54.840 0.061 0.000 0.846 307 L CB 1.177 43.277 42.059 0.068 0.000 1.419 307 L HN -0.026 nan 8.230 nan 0.000 0.435 308 K N -0.270 120.153 120.400 0.037 0.000 2.227 308 K HA 0.267 4.588 4.320 0.000 0.000 0.280 308 K C 0.517 177.141 176.600 0.040 0.000 1.041 308 K CA -0.320 55.986 56.287 0.032 0.000 0.905 308 K CB 1.551 34.063 32.500 0.020 0.000 1.068 308 K HN 0.516 nan 8.250 nan 0.000 0.470 309 T N 2.522 117.102 114.554 0.043 0.000 2.653 309 T HA -0.213 4.137 4.350 0.000 0.000 0.268 309 T C 1.666 176.398 174.700 0.053 0.000 1.035 309 T CA 1.388 63.520 62.100 0.054 0.000 1.154 309 T CB -0.114 68.784 68.868 0.050 0.000 0.862 309 T HN 0.462 nan 8.240 nan 0.000 0.441 310 L N 1.548 122.794 121.223 0.038 0.000 2.079 310 L HA -0.134 4.206 4.340 0.000 0.000 0.210 310 L C 1.858 178.752 176.870 0.040 0.000 1.081 310 L CA 1.884 56.745 54.840 0.034 0.000 0.752 310 L CB -0.717 41.348 42.059 0.010 0.000 0.896 310 L HN 0.126 nan 8.230 nan 0.000 0.433 311 D N -0.546 119.874 120.400 0.033 0.000 2.144 311 D HA -0.152 4.488 4.640 0.000 0.000 0.200 311 D C 2.343 178.671 176.300 0.046 0.000 0.978 311 D CA 1.616 55.636 54.000 0.032 0.000 0.833 311 D CB -0.063 40.750 40.800 0.022 0.000 0.961 311 D HN 0.438 nan 8.370 nan 0.000 0.470 312 I N 0.596 121.198 120.570 0.054 0.000 2.179 312 I HA -0.229 3.941 4.170 0.000 0.000 0.242 312 I C 2.405 178.577 176.117 0.092 0.000 1.088 312 I CA 0.674 62.011 61.300 0.062 0.000 1.357 312 I CB -0.126 37.912 38.000 0.063 0.000 1.051 312 I HN -0.031 nan 8.210 nan 0.000 0.409 313 L N -0.189 121.098 121.223 0.107 0.000 2.046 313 L HA -0.201 4.139 4.340 0.000 0.000 0.208 313 L C 2.601 179.554 176.870 0.137 0.000 1.077 313 L CA 1.034 55.957 54.840 0.139 0.000 0.747 313 L CB -0.672 41.461 42.059 0.124 0.000 0.896 313 L HN 0.094 nan 8.230 nan 0.000 0.432 314 V N -0.084 119.897 119.914 0.112 0.000 2.343 314 V HA -0.272 3.848 4.120 0.000 0.000 0.247 314 V C 2.543 178.718 176.094 0.135 0.000 1.051 314 V CA 2.009 64.382 62.300 0.121 0.000 1.036 314 V CB -0.403 31.473 31.823 0.088 0.000 0.654 314 V HN 0.439 nan 8.190 nan 0.000 0.451 315 E N 0.412 120.679 120.200 0.112 0.000 2.072 315 E HA -0.168 4.182 4.350 0.000 0.000 0.191 315 E C 2.021 178.716 176.600 0.158 0.000 0.985 315 E CA 1.366 57.843 56.400 0.128 0.000 0.801 315 E CB -0.434 29.313 29.700 0.078 0.000 0.750 315 E HN 0.551 nan 8.360 nan 0.000 0.452 316 L N -0.413 120.899 121.223 0.147 0.000 2.079 316 L HA -0.110 4.231 4.340 0.000 0.000 0.210 316 L C 2.438 179.419 176.870 0.184 0.000 1.081 316 L CA 1.389 56.334 54.840 0.175 0.000 0.752 316 L CB -0.685 41.525 42.059 0.252 0.000 0.896 316 L HN 0.329 nan 8.230 nan 0.000 0.433 317 G N -1.837 107.072 108.800 0.181 0.000 2.408 317 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 317 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 317 G C 1.510 176.504 174.900 0.156 0.000 1.150 317 G CA 0.566 45.763 45.100 0.162 0.000 0.776 317 G HN 0.453 nan 8.290 nan 0.000 0.542 318 H N 0.855 119.971 119.070 0.077 0.000 2.387 318 H HA 0.052 4.608 4.556 0.000 0.000 0.299 318 H C 2.436 177.793 175.328 0.049 0.000 1.090 318 H CA 0.971 57.054 56.048 0.058 0.000 1.332 318 H CB 0.144 29.936 29.762 0.050 0.000 1.386 318 H HN 0.253 nan 8.280 nan 0.000 0.516 319 R N 0.277 120.777 120.500 0.000 0.000 2.307 319 R HA 0.037 4.377 4.340 0.000 0.000 0.199 319 R C 0.284 176.562 176.300 -0.037 0.000 1.000 319 R CA 0.157 56.224 56.100 -0.054 0.000 1.023 319 R CB 0.212 30.526 30.300 0.023 0.000 0.908 319 R HN 0.316 nan 8.270 nan 0.000 0.473 320 R N 0.332 120.833 120.500 0.000 0.000 3.332 320 R HA -0.129 4.211 4.340 0.000 0.000 0.263 320 R C -0.442 175.872 176.300 0.023 0.000 1.053 320 R CA 0.427 56.535 56.100 0.014 0.000 0.705 320 R CB -1.431 28.854 30.300 -0.024 0.000 1.166 320 R HN 0.159 nan 8.270 nan 0.000 0.427 321 M N 0.683 120.332 119.600 0.081 0.000 2.243 321 M HA 0.244 4.725 4.480 0.000 0.000 0.341 321 M C 1.272 177.618 176.300 0.077 0.000 1.130 321 M CA 0.076 55.442 55.300 0.110 0.000 1.162 321 M CB 0.711 33.462 32.600 0.252 0.000 1.497 321 M HN 0.149 nan 8.290 nan 0.000 0.456 322 V N -0.272 119.634 119.914 -0.014 0.000 3.284 322 V HA 0.937 5.058 4.120 0.000 0.000 0.309 322 V C 0.479 176.462 176.094 -0.185 0.000 1.190 322 V CA -0.992 61.214 62.300 -0.157 0.000 1.038 322 V CB 0.645 32.153 31.823 -0.525 0.000 1.198 322 V HN 0.921 nan 8.190 nan 0.000 0.465 323 G N -0.578 107.937 108.800 -0.475 0.000 2.484 323 G HA2 0.460 4.420 3.960 0.000 0.000 0.235 323 G HA3 0.460 4.420 3.960 0.000 0.000 0.235 323 G C 1.113 175.730 174.900 -0.472 0.000 1.282 323 G CA 0.406 44.804 45.100 -1.169 0.000 0.857 323 G HN 2.432 nan 8.290 nan 0.000 0.571 324 G N 0.557 109.147 108.800 -0.350 0.000 2.179 324 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 324 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 324 G C 0.775 175.799 174.900 0.207 0.000 0.977 324 G CA 0.595 45.678 45.100 -0.027 0.000 0.641 324 G HN 0.777 nan 8.290 nan 0.000 0.533 325 Q N -0.100 119.806 119.800 0.176 0.000 2.399 325 Q HA 0.343 4.683 4.340 0.000 0.000 0.307 325 Q C 1.315 177.152 176.000 -0.271 0.000 0.933 325 Q CA -0.157 55.659 55.803 0.021 0.000 0.995 325 Q CB 0.320 29.089 28.738 0.053 0.000 1.191 325 Q HN 0.491 nan 8.270 nan 0.000 0.426 326 E N 1.371 121.428 120.200 -0.238 0.000 2.209 326 E HA -0.210 4.141 4.350 0.000 0.000 0.196 326 E C 1.461 177.848 176.600 -0.354 0.000 0.993 326 E CA 1.465 57.585 56.400 -0.466 0.000 0.819 326 E CB 0.114 29.616 29.700 -0.329 0.000 0.745 326 E HN 0.516 nan 8.360 nan 0.000 0.477 327 D N -0.188 120.064 120.400 -0.246 0.000 2.218 327 D HA -0.194 4.446 4.640 0.000 0.000 0.204 327 D C 1.395 177.589 176.300 -0.177 0.000 0.976 327 D CA 0.823 54.707 54.000 -0.194 0.000 0.853 327 D CB -0.200 40.507 40.800 -0.156 0.000 0.939 327 D HN 0.191 nan 8.370 nan 0.000 0.481 328 M N 0.179 119.662 119.600 -0.196 0.000 2.557 328 M HA 0.093 4.574 4.480 0.000 0.000 0.259 328 M C 2.220 178.415 176.300 -0.174 0.000 1.086 328 M CA 0.275 55.480 55.300 -0.160 0.000 1.096 328 M CB -0.472 32.055 32.600 -0.121 0.000 1.424 328 M HN 0.116 nan 8.290 nan 0.000 0.488 329 I N -0.746 119.680 120.570 -0.241 0.000 2.252 329 I HA -0.214 3.956 4.170 0.000 0.000 0.245 329 I C 2.266 178.316 176.117 -0.110 0.000 1.102 329 I CA 0.840 62.036 61.300 -0.175 0.000 1.385 329 I CB -0.371 37.516 38.000 -0.189 0.000 1.064 329 I HN -0.006 nan 8.210 nan 0.000 0.414 330 V N 0.743 120.590 119.914 -0.112 0.000 2.548 330 V HA -0.278 3.843 4.120 0.000 0.000 0.249 330 V C 2.117 178.093 176.094 -0.196 0.000 1.055 330 V CA 2.119 64.343 62.300 -0.127 0.000 1.065 330 V CB -0.591 31.197 31.823 -0.058 0.000 0.681 330 V HN 0.439 nan 8.190 nan 0.000 0.462 331 D N -0.013 120.299 120.400 -0.147 0.000 2.097 331 D HA -0.154 4.486 4.640 0.000 0.000 0.195 331 D C 2.062 178.286 176.300 -0.127 0.000 0.989 331 D CA 1.416 55.338 54.000 -0.130 0.000 0.827 331 D CB -0.038 40.703 40.800 -0.098 0.000 0.966 331 D HN 0.185 nan 8.370 nan 0.000 0.456 332 V N 0.550 120.401 119.914 -0.104 0.000 2.295 332 V HA -0.209 3.911 4.120 0.000 0.000 0.246 332 V C 2.514 178.546 176.094 -0.103 0.000 1.049 332 V CA 1.790 64.047 62.300 -0.072 0.000 1.024 332 V CB -0.846 30.958 31.823 -0.033 0.000 0.648 332 V HN 0.350 nan 8.190 nan 0.000 0.447 333 A N -0.302 122.426 122.820 -0.154 0.000 1.908 333 A HA -0.188 4.132 4.320 0.000 0.000 0.218 333 A C 2.185 179.585 177.584 -0.306 0.000 1.181 333 A CA 1.925 53.838 52.037 -0.207 0.000 0.627 333 A CB -0.574 18.271 19.000 -0.258 0.000 0.818 333 A HN 0.515 nan 8.150 nan 0.000 0.445 334 L N -0.566 120.416 121.223 -0.400 0.000 2.083 334 L HA -0.182 4.158 4.340 0.000 0.000 0.209 334 L C 1.958 178.732 176.870 -0.159 0.000 1.083 334 L CA 1.357 56.005 54.840 -0.319 0.000 0.752 334 L CB -0.583 41.303 42.059 -0.289 0.000 0.899 334 L HN 0.287 nan 8.230 nan 0.000 0.433 335 D N -0.048 120.280 120.400 -0.121 0.000 2.149 335 D HA -0.103 4.538 4.640 0.000 0.000 0.201 335 D C 2.407 178.676 176.300 -0.051 0.000 0.972 335 D CA 1.023 54.981 54.000 -0.069 0.000 0.835 335 D CB -0.046 40.725 40.800 -0.047 0.000 0.966 335 D HN 0.258 nan 8.370 nan 0.000 0.476 336 L N 0.195 121.385 121.223 -0.055 0.000 2.056 336 L HA -0.092 4.249 4.340 0.000 0.000 0.207 336 L C 2.535 179.390 176.870 -0.026 0.000 1.078 336 L CA 0.509 55.330 54.840 -0.032 0.000 0.749 336 L CB -0.259 41.786 42.059 -0.023 0.000 0.901 336 L HN 0.046 nan 8.230 nan 0.000 0.433 337 L N -0.342 120.857 121.223 -0.040 0.000 1.989 337 L HA -0.244 4.096 4.340 0.000 0.000 0.211 337 L C 2.879 179.741 176.870 -0.014 0.000 1.071 337 L CA 1.447 56.278 54.840 -0.015 0.000 0.749 337 L CB -0.611 41.439 42.059 -0.014 0.000 0.890 337 L HN 0.269 nan 8.230 nan 0.000 0.431 338 A N -0.210 122.594 122.820 -0.027 0.000 1.908 338 A HA -0.027 4.294 4.320 0.000 0.000 0.218 338 A C 1.542 179.118 177.584 -0.013 0.000 1.181 338 A CA 1.298 53.324 52.037 -0.019 0.000 0.627 338 A CB -0.658 18.326 19.000 -0.026 0.000 0.818 338 A HN 0.413 nan 8.150 nan 0.000 0.445 339 A N 0.000 122.811 122.820 -0.015 0.000 2.254 339 A HA 0.000 4.320 4.320 0.000 0.000 0.244 339 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 339 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486