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 1nij_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPIAVTLLTG FLGAGKTTLL RHILNEQHGY KIAVIENEFG EVSVDDQLIG DATA SEQUENCE DRATQIKTLT NGCICCSRSN ELEDALLDLL DNLDKGNIQF DRLVIECTGM DATA SEQUENCE ADPGPIIQTF FSHEVLCQRY LLDGVIALVD AVHADEQMNQ FTIAQSQVGY DATA SEQUENCE ADRILLTKTD VAGEAEKLHE RLARINARAP VYTVTHGDID LGLLFNTNGF DATA SEQUENCE MLEENVVSTK PRFHFIADKQ NDISSIVVEL DYPVDISEVS RVMENLLLES DATA SEQUENCE ADKLLRYKGM LWIDGEPNRL LFQGVQRLYS ADWDRPWGDE KPHSTMVFIG DATA SEQUENCE IQLPEEEIRA AFAGLRK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.436 175.510 -0.123 0.000 1.280 2 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 2 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 3 P HA 0.321 nan 4.420 nan 0.000 0.271 3 P C 0.136 177.366 177.300 -0.116 0.000 1.218 3 P CA -0.115 62.908 63.100 -0.128 0.000 0.780 3 P CB 1.501 33.148 31.700 -0.088 0.000 0.901 4 I N 1.346 121.838 120.570 -0.130 0.000 2.441 4 I HA 0.232 4.404 4.170 0.004 0.000 0.287 4 I C 0.951 177.106 176.117 0.063 0.000 1.049 4 I CA -0.607 60.671 61.300 -0.036 0.000 1.381 4 I CB 0.912 38.903 38.000 -0.015 0.000 1.409 4 I HN 0.384 nan 8.210 nan 0.000 0.523 5 A N 7.020 129.836 122.820 -0.006 0.000 2.454 5 A HA 0.472 4.795 4.320 0.004 0.000 0.260 5 A C -0.237 177.326 177.584 -0.035 0.000 1.106 5 A CA -0.250 51.758 52.037 -0.048 0.000 0.780 5 A CB 0.123 19.062 19.000 -0.100 0.000 1.044 5 A HN 0.493 nan 8.150 nan 0.000 0.498 6 V N 3.259 123.102 119.914 -0.118 0.000 2.398 6 V HA 0.462 4.584 4.120 0.004 0.000 0.286 6 V C 0.336 176.340 176.094 -0.150 0.000 1.026 6 V CA -0.296 61.886 62.300 -0.197 0.000 0.868 6 V CB 1.677 33.167 31.823 -0.555 0.000 0.982 6 V HN 0.915 nan 8.190 nan 0.000 0.443 7 T N 6.552 121.091 114.554 -0.026 0.000 2.797 7 T HA 0.660 5.013 4.350 0.004 0.000 0.279 7 T C -0.443 174.263 174.700 0.009 0.000 0.991 7 T CA -0.317 61.818 62.100 0.059 0.000 0.979 7 T CB 0.889 69.889 68.868 0.219 0.000 0.943 7 T HN 0.397 nan 8.240 nan 0.000 0.444 8 L N 3.757 124.988 121.223 0.014 0.000 2.305 8 L HA 0.596 4.939 4.340 0.004 0.000 0.284 8 L C -0.745 176.142 176.870 0.029 0.000 1.013 8 L CA -1.097 53.752 54.840 0.014 0.000 0.819 8 L CB 1.192 43.260 42.059 0.014 0.000 1.227 8 L HN 0.323 nan 8.230 nan 0.000 0.417 9 L N 3.158 124.388 121.223 0.011 0.000 2.265 9 L HA 0.634 4.976 4.340 0.004 0.000 0.289 9 L C 0.038 176.904 176.870 -0.005 0.000 1.033 9 L CA 0.608 55.450 54.840 0.003 0.000 0.814 9 L CB 1.498 43.550 42.059 -0.011 0.000 1.203 9 L HN 0.690 nan 8.230 nan 0.000 0.423 10 T N 2.840 117.398 114.554 0.007 0.000 2.773 10 T HA 0.961 5.313 4.350 0.004 0.000 0.278 10 T C -0.471 174.238 174.700 0.015 0.000 1.011 10 T CA -0.055 62.047 62.100 0.003 0.000 1.014 10 T CB 1.393 70.274 68.868 0.021 0.000 1.293 10 T HN 1.167 nan 8.240 nan 0.000 0.554 11 G N 0.434 109.248 108.800 0.023 0.000 2.340 11 G HA2 0.221 4.184 3.960 0.004 0.000 0.527 11 G HA3 0.221 4.184 3.960 0.004 0.000 0.527 11 G C -1.440 173.494 174.900 0.058 0.000 1.381 11 G CA -0.771 44.370 45.100 0.068 0.000 1.001 11 G HN 0.700 nan 8.290 nan 0.000 0.626 12 F N 0.656 120.589 119.950 -0.028 0.000 2.406 12 F HA 0.575 5.104 4.527 0.004 0.000 0.327 12 F C 1.501 177.265 175.800 -0.061 0.000 1.153 12 F CA -0.188 57.777 58.000 -0.058 0.000 1.218 12 F CB 0.643 39.615 39.000 -0.046 0.000 1.215 12 F HN 0.590 nan 8.300 nan 0.000 0.570 13 L N 2.625 123.608 121.223 -0.399 0.000 2.615 13 L HA 0.287 4.630 4.340 0.004 0.000 0.284 13 L C 0.745 177.610 176.870 -0.008 0.000 1.237 13 L CA 0.134 54.843 54.840 -0.218 0.000 0.905 13 L CB -1.310 40.554 42.059 -0.326 0.000 1.149 13 L HN 0.887 nan 8.230 nan 0.000 0.499 14 G N 1.713 110.500 108.800 -0.022 0.000 2.392 14 G HA2 0.075 4.037 3.960 0.004 0.000 0.290 14 G HA3 0.075 4.037 3.960 0.004 0.000 0.290 14 G C 0.521 175.459 174.900 0.063 0.000 1.032 14 G CA 0.269 45.379 45.100 0.017 0.000 1.269 14 G HN 1.379 nan 8.290 nan 0.000 0.511 15 A N -0.155 122.691 122.820 0.043 0.000 2.138 15 A HA 0.745 5.067 4.320 0.004 0.000 0.203 15 A C 1.951 179.548 177.584 0.020 0.000 1.286 15 A CA 1.438 53.505 52.037 0.052 0.000 0.929 15 A CB 0.454 19.485 19.000 0.053 0.000 0.975 15 A HN 2.521 nan 8.150 nan 0.000 0.480 16 G N 0.556 109.357 108.800 0.002 0.000 2.207 16 G HA2 -0.105 3.857 3.960 0.004 0.000 0.193 16 G HA3 -0.105 3.857 3.960 0.004 0.000 0.193 16 G C 0.769 175.650 174.900 -0.032 0.000 1.050 16 G CA 0.495 45.586 45.100 -0.015 0.000 0.780 16 G HN 0.542 nan 8.290 nan 0.000 0.504 17 K N 0.046 120.428 120.400 -0.029 0.000 2.067 17 K HA -0.049 4.273 4.320 0.004 0.000 0.203 17 K C 2.343 178.924 176.600 -0.032 0.000 1.048 17 K CA 2.022 58.287 56.287 -0.037 0.000 0.954 17 K CB -1.118 31.360 32.500 -0.036 0.000 0.737 17 K HN 0.461 nan 8.250 nan 0.000 0.444 18 T N 0.322 114.862 114.554 -0.023 0.000 2.649 18 T HA -0.224 4.129 4.350 0.004 0.000 0.268 18 T C 2.070 176.772 174.700 0.002 0.000 1.036 18 T CA 2.438 64.532 62.100 -0.009 0.000 1.157 18 T CB -1.438 67.425 68.868 -0.007 0.000 0.861 18 T HN 0.294 nan 8.240 nan 0.000 0.445 19 T N 1.858 116.405 114.554 -0.013 0.000 2.849 19 T HA 0.045 4.397 4.350 0.004 0.000 0.270 19 T C 1.744 176.411 174.700 -0.055 0.000 1.066 19 T CA 1.259 63.347 62.100 -0.021 0.000 1.130 19 T CB -0.393 68.436 68.868 -0.064 0.000 0.864 19 T HN 0.379 nan 8.240 nan 0.000 0.481 20 L N 0.006 121.190 121.223 -0.065 0.000 2.202 20 L HA 0.298 4.641 4.340 0.004 0.000 0.205 20 L C 1.965 178.836 176.870 0.003 0.000 1.083 20 L CA 1.250 56.038 54.840 -0.087 0.000 0.790 20 L CB -0.346 41.651 42.059 -0.103 0.000 0.942 20 L HN 0.160 nan 8.230 nan 0.000 0.452 21 L N -0.508 120.724 121.223 0.014 0.000 2.027 21 L HA -0.115 4.228 4.340 0.004 0.000 0.206 21 L C 2.743 179.664 176.870 0.084 0.000 1.074 21 L CA 1.270 56.135 54.840 0.041 0.000 0.745 21 L CB -0.562 41.509 42.059 0.021 0.000 0.898 21 L HN 0.173 nan 8.230 nan 0.000 0.433 22 R N -1.092 119.461 120.500 0.088 0.000 2.159 22 R HA -0.177 4.166 4.340 0.004 0.000 0.237 22 R C 2.295 178.685 176.300 0.149 0.000 1.131 22 R CA 1.123 57.286 56.100 0.105 0.000 0.982 22 R CB -0.239 30.118 30.300 0.096 0.000 0.868 22 R HN 0.501 nan 8.270 nan 0.000 0.453 23 H N -0.762 118.322 119.070 0.023 0.000 2.333 23 H HA -0.031 4.528 4.556 0.004 0.000 0.302 23 H C 2.050 177.427 175.328 0.083 0.000 1.075 23 H CA 1.324 57.392 56.048 0.033 0.000 1.348 23 H CB 0.205 29.965 29.762 -0.003 0.000 1.393 23 H HN 0.163 nan 8.280 nan 0.000 0.509 24 I N 0.766 121.449 120.570 0.188 0.000 2.761 24 I HA -0.200 3.973 4.170 0.004 0.000 0.261 24 I C 1.749 178.018 176.117 0.253 0.000 1.198 24 I CA 0.588 61.991 61.300 0.172 0.000 1.482 24 I CB 0.201 38.247 38.000 0.076 0.000 1.100 24 I HN 0.158 nan 8.210 nan 0.000 0.445 25 L N -0.445 120.875 121.223 0.161 0.000 2.253 25 L HA 0.036 4.378 4.340 0.004 0.000 0.205 25 L C 1.844 178.763 176.870 0.081 0.000 1.078 25 L CA 0.663 55.577 54.840 0.123 0.000 0.805 25 L CB -0.384 41.733 42.059 0.097 0.000 0.963 25 L HN 0.186 nan 8.230 nan 0.000 0.459 26 N N -0.676 118.060 118.700 0.061 0.000 2.414 26 N HA 0.067 4.810 4.740 0.004 0.000 0.177 26 N C 0.274 175.770 175.510 -0.023 0.000 1.062 26 N CA 0.283 53.340 53.050 0.012 0.000 0.890 26 N CB 0.495 38.984 38.487 0.004 0.000 1.070 26 N HN 0.351 nan 8.380 nan 0.000 0.454 27 E N 1.118 121.307 120.200 -0.018 0.000 2.349 27 E HA 0.141 4.493 4.350 0.004 0.000 0.265 27 E C -0.057 176.475 176.600 -0.113 0.000 1.064 27 E CA -0.178 56.188 56.400 -0.057 0.000 0.886 27 E CB 0.833 30.486 29.700 -0.079 0.000 1.036 27 E HN 0.104 nan 8.360 nan 0.000 0.413 28 Q N 1.930 121.666 119.800 -0.105 0.000 3.170 28 Q HA 0.009 4.351 4.340 0.004 0.000 0.346 28 Q C 0.412 176.342 176.000 -0.116 0.000 1.333 28 Q CA -0.071 55.646 55.803 -0.144 0.000 0.958 28 Q CB -0.423 28.271 28.738 -0.072 0.000 1.600 28 Q HN 0.547 nan 8.270 nan 0.000 0.482 29 H N -1.379 117.708 119.070 0.027 0.000 2.561 29 H HA 0.083 4.642 4.556 0.004 0.000 0.278 29 H C 1.403 176.818 175.328 0.144 0.000 1.014 29 H CA 0.894 56.960 56.048 0.030 0.000 1.211 29 H CB 0.009 29.745 29.762 -0.043 0.000 1.365 29 H HN 0.519 nan 8.280 nan 0.000 0.594 30 G N -0.901 107.915 108.800 0.027 0.000 2.234 30 G HA2 -0.343 3.620 3.960 0.004 0.000 0.260 30 G HA3 -0.343 3.620 3.960 0.004 0.000 0.260 30 G C -0.244 174.914 174.900 0.429 0.000 0.987 30 G CA 0.372 45.602 45.100 0.216 0.000 0.625 30 G HN 0.436 nan 8.290 nan 0.000 0.532 31 Y N 0.808 121.389 120.300 0.467 0.000 2.346 31 Y HA 0.528 5.081 4.550 0.004 0.000 0.330 31 Y C 1.019 177.120 175.900 0.335 0.000 1.178 31 Y CA -0.709 57.611 58.100 0.368 0.000 1.331 31 Y CB 0.841 39.476 38.460 0.293 0.000 1.253 31 Y HN 0.044 nan 8.280 nan 0.000 0.529 32 K N 4.269 124.840 120.400 0.285 0.000 2.229 32 K HA 0.432 4.754 4.320 0.004 0.000 0.247 32 K C -1.014 175.749 176.600 0.272 0.000 1.117 32 K CA 0.194 56.615 56.287 0.224 0.000 1.036 32 K CB 0.001 32.574 32.500 0.122 0.000 1.654 32 K HN 0.462 nan 8.250 nan 0.000 0.405 33 I N 1.465 122.214 120.570 0.299 0.000 2.474 33 I HA 0.497 4.670 4.170 0.004 0.000 0.294 33 I C -0.330 175.861 176.117 0.123 0.000 1.005 33 I CA -1.180 60.266 61.300 0.243 0.000 1.113 33 I CB 2.042 40.215 38.000 0.289 0.000 1.289 33 I HN 0.387 nan 8.210 nan 0.000 0.436 34 A N 6.142 128.939 122.820 -0.039 0.000 2.318 34 A HA 0.772 5.095 4.320 0.004 0.000 0.317 34 A C -0.819 176.688 177.584 -0.128 0.000 1.159 34 A CA -0.494 51.394 52.037 -0.248 0.000 0.799 34 A CB 1.243 19.685 19.000 -0.929 0.000 1.194 34 A HN 0.437 nan 8.150 nan 0.000 0.479 35 V N 3.877 123.753 119.914 -0.064 0.000 2.448 35 V HA 0.385 4.507 4.120 0.004 0.000 0.295 35 V C -0.299 175.765 176.094 -0.050 0.000 1.025 35 V CA -0.206 62.078 62.300 -0.027 0.000 0.859 35 V CB 1.407 33.242 31.823 0.021 0.000 0.988 35 V HN 0.758 nan 8.190 nan 0.000 0.431 36 I N 5.684 126.214 120.570 -0.067 0.000 2.330 36 I HA 0.428 4.600 4.170 0.004 0.000 0.286 36 I C 0.361 176.417 176.117 -0.101 0.000 1.025 36 I CA -0.075 61.171 61.300 -0.089 0.000 1.197 36 I CB 0.865 38.813 38.000 -0.088 0.000 1.358 36 I HN 0.829 nan 8.210 nan 0.000 0.467 37 E N 5.278 125.389 120.200 -0.149 0.000 2.355 37 E HA 0.422 4.775 4.350 0.004 0.000 0.261 37 E C -0.405 176.061 176.600 -0.225 0.000 0.943 37 E CA -0.906 55.401 56.400 -0.155 0.000 0.806 37 E CB 1.190 30.810 29.700 -0.133 0.000 1.286 37 E HN 0.391 nan 8.360 nan 0.000 0.424 38 N N 0.371 118.957 118.700 -0.190 0.000 2.084 38 N HA -0.131 4.611 4.740 0.004 0.000 0.190 38 N C -0.069 175.284 175.510 -0.261 0.000 1.030 38 N CA 1.655 54.589 53.050 -0.194 0.000 0.849 38 N CB -0.027 38.373 38.487 -0.145 0.000 1.012 38 N HN 0.636 nan 8.380 nan 0.000 0.423 39 E N -0.443 119.591 120.200 -0.277 0.000 2.392 39 E HA 0.336 4.688 4.350 0.004 0.000 0.279 39 E C -1.283 175.150 176.600 -0.278 0.000 0.964 39 E CA -0.777 55.436 56.400 -0.312 0.000 0.777 39 E CB 0.884 30.501 29.700 -0.138 0.000 1.249 39 E HN -0.193 nan 8.360 nan 0.000 0.449 40 F N 0.769 120.709 119.950 -0.017 0.000 2.435 40 F HA 0.588 5.118 4.527 0.004 0.000 0.316 40 F C 1.167 176.961 175.800 -0.010 0.000 1.220 40 F CA 0.948 58.941 58.000 -0.012 0.000 1.241 40 F CB 1.230 40.224 39.000 -0.011 0.000 1.234 40 F HN 0.649 nan 8.300 nan 0.000 0.569 41 G N 0.133 109.061 108.800 0.213 0.000 2.193 41 G HA2 0.315 4.277 3.960 0.004 0.000 0.305 41 G HA3 0.315 4.277 3.960 0.004 0.000 0.305 41 G C -1.083 173.866 174.900 0.082 0.000 1.427 41 G CA -0.913 44.253 45.100 0.110 0.000 1.137 41 G HN 0.607 nan 8.290 nan 0.000 0.576 42 E N -0.390 119.845 120.200 0.058 0.000 2.183 42 E HA -0.189 4.163 4.350 0.004 0.000 0.196 42 E C -0.156 176.465 176.600 0.036 0.000 1.364 42 E CA 0.866 57.288 56.400 0.036 0.000 0.700 42 E CB -1.174 28.544 29.700 0.030 0.000 1.106 42 E HN 0.427 nan 8.360 nan 0.000 0.347 43 V N 0.944 120.879 119.914 0.035 0.000 2.709 43 V HA 0.197 4.319 4.120 0.004 0.000 0.308 43 V C 0.393 176.492 176.094 0.008 0.000 1.062 43 V CA -0.630 61.688 62.300 0.031 0.000 0.901 43 V CB 2.101 33.957 31.823 0.055 0.000 1.003 43 V HN 0.328 nan 8.190 nan 0.000 0.425 44 S N 3.784 119.486 115.700 0.002 0.000 2.506 44 S HA 0.217 4.689 4.470 0.004 0.000 0.291 44 S C -0.278 174.313 174.600 -0.016 0.000 1.230 44 S CA -0.315 57.879 58.200 -0.010 0.000 1.107 44 S CB -0.143 63.051 63.200 -0.010 0.000 0.942 44 S HN 0.492 nan 8.310 nan 0.000 0.502 45 V N 6.169 126.065 119.914 -0.030 0.000 2.465 45 V HA 0.243 4.365 4.120 0.004 0.000 0.279 45 V C 0.880 176.954 176.094 -0.033 0.000 1.045 45 V CA -0.592 61.683 62.300 -0.042 0.000 0.938 45 V CB 1.615 33.392 31.823 -0.077 0.000 0.986 45 V HN 0.779 nan 8.190 nan 0.000 0.467 46 D N 1.583 121.967 120.400 -0.026 0.000 2.146 46 D HA 0.063 4.706 4.640 0.004 0.000 0.209 46 D C 0.402 176.686 176.300 -0.026 0.000 0.973 46 D CA 1.298 55.285 54.000 -0.021 0.000 0.860 46 D CB 0.357 41.150 40.800 -0.012 0.000 1.015 46 D HN 0.674 nan 8.370 nan 0.000 0.465 47 D N -1.411 118.971 120.400 -0.029 0.000 2.610 47 D HA 0.317 4.959 4.640 0.004 0.000 0.271 47 D C -1.332 174.941 176.300 -0.044 0.000 1.174 47 D CA -0.498 53.484 54.000 -0.030 0.000 0.949 47 D CB 1.639 42.429 40.800 -0.016 0.000 1.430 47 D HN 0.020 nan 8.370 nan 0.000 0.467 48 Q N 0.407 120.181 119.800 -0.045 0.000 2.456 48 Q HA 0.676 5.018 4.340 0.004 0.000 0.284 48 Q C -1.958 174.024 176.000 -0.029 0.000 1.061 48 Q CA -0.945 54.827 55.803 -0.053 0.000 0.799 48 Q CB 2.240 30.918 28.738 -0.099 0.000 1.445 48 Q HN 0.260 nan 8.270 nan 0.000 0.411 49 L N 1.947 123.159 121.223 -0.017 0.000 2.401 49 L HA 0.617 4.959 4.340 0.004 0.000 0.266 49 L C -1.437 175.436 176.870 0.006 0.000 0.991 49 L CA -1.043 53.797 54.840 0.001 0.000 0.818 49 L CB 2.284 44.353 42.059 0.016 0.000 1.321 49 L HN 0.827 nan 8.230 nan 0.000 0.413 50 I N 3.200 123.775 120.570 0.009 0.000 2.382 50 I HA 0.403 4.575 4.170 0.004 0.000 0.286 50 I C 0.614 176.743 176.117 0.019 0.000 1.002 50 I CA -0.439 60.870 61.300 0.015 0.000 1.135 50 I CB 1.619 39.625 38.000 0.009 0.000 1.288 50 I HN 0.686 nan 8.210 nan 0.000 0.448 51 G N 3.661 112.476 108.800 0.026 0.000 2.580 51 G HA2 0.124 4.087 3.960 0.004 0.000 0.278 51 G HA3 0.124 4.087 3.960 0.004 0.000 0.278 51 G C 0.519 175.432 174.900 0.021 0.000 1.212 51 G CA -0.305 44.811 45.100 0.026 0.000 0.939 51 G HN 0.626 nan 8.290 nan 0.000 0.513 52 D N -0.378 120.034 120.400 0.020 0.000 2.322 52 D HA -0.097 4.546 4.640 0.004 0.000 0.210 52 D C 1.749 178.059 176.300 0.016 0.000 0.983 52 D CA 0.977 54.987 54.000 0.017 0.000 0.902 52 D CB 0.195 41.005 40.800 0.017 0.000 0.905 52 D HN 0.374 nan 8.370 nan 0.000 0.483 53 R N -0.846 119.664 120.500 0.017 0.000 2.613 53 R HA 0.488 4.830 4.340 0.004 0.000 0.361 53 R C 0.660 176.967 176.300 0.013 0.000 1.072 53 R CA 0.393 56.501 56.100 0.013 0.000 1.089 53 R CB 0.837 31.143 30.300 0.010 0.000 1.343 53 R HN -0.007 nan 8.270 nan 0.000 0.571 54 A N -0.292 122.538 122.820 0.017 0.000 3.383 54 A HA -0.174 4.148 4.320 0.004 0.000 0.264 54 A C 0.503 178.104 177.584 0.029 0.000 1.154 54 A CA 1.225 53.274 52.037 0.020 0.000 1.179 54 A CB -2.027 16.982 19.000 0.015 0.000 1.133 54 A HN 0.266 nan 8.150 nan 0.000 0.933 55 T N 1.400 115.972 114.554 0.029 0.000 2.751 55 T HA 0.354 4.706 4.350 0.004 0.000 0.290 55 T C 0.172 174.905 174.700 0.056 0.000 0.919 55 T CA 0.706 62.831 62.100 0.043 0.000 1.136 55 T CB 0.814 69.703 68.868 0.034 0.000 0.875 55 T HN 0.570 nan 8.240 nan 0.000 0.532 56 Q N 4.256 124.107 119.800 0.086 0.000 2.325 56 Q HA 0.244 4.586 4.340 0.004 0.000 0.256 56 Q C -0.764 175.296 176.000 0.099 0.000 1.142 56 Q CA -0.042 55.807 55.803 0.077 0.000 0.902 56 Q CB -0.134 28.666 28.738 0.103 0.000 1.350 56 Q HN 0.641 nan 8.270 nan 0.000 0.449 57 I N 5.055 125.656 120.570 0.052 0.000 2.307 57 I HA 0.248 4.421 4.170 0.004 0.000 0.289 57 I C -0.224 175.901 176.117 0.013 0.000 1.021 57 I CA -0.458 60.875 61.300 0.054 0.000 1.224 57 I CB 1.135 39.165 38.000 0.051 0.000 1.376 57 I HN 0.384 nan 8.210 nan 0.000 0.470 58 K N 4.641 125.042 120.400 0.000 0.000 2.156 58 K HA 0.446 4.768 4.320 0.004 0.000 0.271 58 K C -0.440 176.156 176.600 -0.008 0.000 0.995 58 K CA -0.568 55.687 56.287 -0.053 0.000 0.890 58 K CB 1.472 33.880 32.500 -0.153 0.000 1.073 58 K HN 0.414 nan 8.250 nan 0.000 0.454 59 T N 4.123 118.671 114.554 -0.010 0.000 2.733 59 T HA 0.244 4.597 4.350 0.004 0.000 0.294 59 T C -0.169 174.531 174.700 0.000 0.000 0.956 59 T CA -0.770 61.337 62.100 0.010 0.000 0.987 59 T CB 0.301 69.179 68.868 0.016 0.000 0.920 59 T HN 0.104 nan 8.240 nan 0.000 0.470 60 L N 3.084 124.315 121.223 0.013 0.000 2.421 60 L HA 0.353 4.695 4.340 0.004 0.000 0.263 60 L C 2.011 178.881 176.870 0.001 0.000 1.122 60 L CA 0.074 54.919 54.840 0.007 0.000 0.804 60 L CB -0.063 42.010 42.059 0.024 0.000 1.150 60 L HN 0.637 nan 8.230 nan 0.000 0.457 61 T N 0.648 115.197 114.554 -0.008 0.000 2.803 61 T HA -0.155 4.197 4.350 0.004 0.000 0.269 61 T C 1.319 176.005 174.700 -0.022 0.000 1.052 61 T CA 1.669 63.761 62.100 -0.014 0.000 1.136 61 T CB -0.350 68.508 68.868 -0.016 0.000 0.864 61 T HN 0.720 nan 8.240 nan 0.000 0.467 62 N N 1.384 120.065 118.700 -0.032 0.000 2.571 62 N HA 0.101 4.844 4.740 0.004 0.000 0.189 62 N C 1.329 176.799 175.510 -0.067 0.000 1.154 62 N CA 0.984 53.989 53.050 -0.074 0.000 0.907 62 N CB -0.632 37.782 38.487 -0.123 0.000 0.977 62 N HN 0.525 nan 8.380 nan 0.000 0.449 63 G N -1.412 107.380 108.800 -0.013 0.000 2.175 63 G HA2 -0.263 3.699 3.960 0.004 0.000 0.244 63 G HA3 -0.263 3.699 3.960 0.004 0.000 0.244 63 G C 0.024 174.962 174.900 0.063 0.000 0.982 63 G CA 0.162 45.274 45.100 0.019 0.000 0.641 63 G HN 0.507 nan 8.290 nan 0.000 0.527 64 C N 1.164 120.504 119.300 0.068 0.000 2.422 64 C HA 0.759 5.221 4.460 0.004 0.000 0.364 64 C C 0.821 175.860 174.990 0.082 0.000 1.251 64 C CA -0.683 58.405 59.018 0.117 0.000 2.441 64 C CB 0.537 28.372 27.740 0.159 0.000 2.393 64 C HN 0.392 nan 8.230 nan 0.000 0.606 65 I N 1.708 122.314 120.570 0.059 0.000 2.441 65 I HA 0.341 4.514 4.170 0.004 0.000 0.295 65 I C -0.152 175.974 176.117 0.015 0.000 0.994 65 I CA 0.004 61.316 61.300 0.020 0.000 1.144 65 I CB 1.291 39.274 38.000 -0.029 0.000 1.314 65 I HN 0.622 nan 8.210 nan 0.000 0.445 66 C N 6.567 125.906 119.300 0.065 0.000 2.369 66 C HA 0.707 5.169 4.460 0.004 0.000 0.322 66 C C 0.110 175.253 174.990 0.255 0.000 1.258 66 C CA -0.157 58.953 59.018 0.153 0.000 1.487 66 C CB 0.103 27.969 27.740 0.210 0.000 2.165 66 C HN 0.934 nan 8.230 nan 0.000 0.483 67 C N 3.473 122.883 119.300 0.184 0.000 2.562 67 C HA 0.868 5.330 4.460 0.004 0.000 0.332 67 C C 0.544 175.451 174.990 -0.139 0.000 1.201 67 C CA -0.302 58.814 59.018 0.165 0.000 1.803 67 C CB 1.785 29.533 27.740 0.013 0.000 2.328 67 C HN 1.008 nan 8.230 nan 0.000 0.500 68 S N 1.486 117.024 115.700 -0.269 0.000 2.687 68 S HA 0.461 4.933 4.470 0.004 0.000 0.283 68 S C 0.405 174.847 174.600 -0.264 0.000 1.170 68 S CA -0.253 57.582 58.200 -0.608 0.000 1.008 68 S CB 0.803 63.585 63.200 -0.696 0.000 1.026 68 S HN 0.692 nan 8.310 nan 0.000 0.541 69 R N 1.042 121.391 120.500 -0.251 0.000 2.480 69 R HA 0.181 4.523 4.340 0.004 0.000 0.277 69 R C 1.695 177.924 176.300 -0.118 0.000 1.008 69 R CA 0.457 56.464 56.100 -0.155 0.000 1.090 69 R CB -0.870 29.343 30.300 -0.144 0.000 1.234 69 R HN 0.852 nan 8.270 nan 0.000 0.549 70 S N -0.965 114.669 115.700 -0.111 0.000 2.481 70 S HA -0.008 4.465 4.470 0.004 0.000 0.231 70 S C 0.666 175.240 174.600 -0.042 0.000 0.996 70 S CA 0.155 58.317 58.200 -0.063 0.000 0.942 70 S CB 0.060 63.240 63.200 -0.033 0.000 0.768 70 S HN 0.267 nan 8.310 nan 0.000 0.520 71 N N 1.238 119.910 118.700 -0.046 0.000 2.408 71 N HA 0.336 5.079 4.740 0.004 0.000 0.260 71 N C -0.590 174.891 175.510 -0.048 0.000 1.242 71 N CA -0.358 52.670 53.050 -0.036 0.000 0.959 71 N CB 0.524 38.991 38.487 -0.034 0.000 1.201 71 N HN 0.192 nan 8.380 nan 0.000 0.511 72 E N 0.786 120.961 120.200 -0.043 0.000 2.338 72 E HA 0.060 4.413 4.350 0.004 0.000 0.272 72 E C 0.472 177.027 176.600 -0.075 0.000 1.029 72 E CA -0.274 56.094 56.400 -0.054 0.000 0.872 72 E CB 0.702 30.378 29.700 -0.041 0.000 1.015 72 E HN 0.393 nan 8.360 nan 0.000 0.417 73 L N 4.119 125.283 121.223 -0.098 0.000 1.978 73 L HA -0.241 4.101 4.340 0.004 0.000 0.218 73 L C 1.772 178.536 176.870 -0.176 0.000 1.075 73 L CA 2.189 56.945 54.840 -0.140 0.000 0.767 73 L CB -0.725 41.233 42.059 -0.169 0.000 0.890 73 L HN 0.852 nan 8.230 nan 0.000 0.434 74 E N -0.871 119.215 120.200 -0.191 0.000 2.136 74 E HA -0.291 4.061 4.350 0.004 0.000 0.202 74 E C 1.774 178.271 176.600 -0.172 0.000 1.019 74 E CA 1.899 58.162 56.400 -0.228 0.000 0.819 74 E CB -0.053 29.562 29.700 -0.141 0.000 0.739 74 E HN 0.602 nan 8.360 nan 0.000 0.458 75 D N -0.918 119.424 120.400 -0.098 0.000 2.162 75 D HA -0.068 4.575 4.640 0.004 0.000 0.203 75 D C 1.748 178.023 176.300 -0.042 0.000 0.967 75 D CA 1.071 55.039 54.000 -0.054 0.000 0.840 75 D CB -0.120 40.663 40.800 -0.027 0.000 0.972 75 D HN 0.250 nan 8.370 nan 0.000 0.482 76 A N 0.721 123.509 122.820 -0.054 0.000 1.968 76 A HA -0.049 4.274 4.320 0.004 0.000 0.217 76 A C 2.313 179.888 177.584 -0.014 0.000 1.169 76 A CA 0.644 52.663 52.037 -0.030 0.000 0.638 76 A CB -0.557 18.415 19.000 -0.047 0.000 0.812 76 A HN 0.168 nan 8.150 nan 0.000 0.446 77 L N -0.899 120.286 121.223 -0.062 0.000 2.240 77 L HA -0.034 4.308 4.340 0.004 0.000 0.211 77 L C 2.244 179.184 176.870 0.118 0.000 1.106 77 L CA 0.561 55.400 54.840 -0.002 0.000 0.793 77 L CB -0.340 41.593 42.059 -0.210 0.000 0.927 77 L HN 0.328 nan 8.230 nan 0.000 0.446 78 L N -0.872 120.355 121.223 0.008 0.000 2.209 78 L HA -0.068 4.275 4.340 0.004 0.000 0.207 78 L C 1.919 178.823 176.870 0.057 0.000 1.094 78 L CA 0.455 55.311 54.840 0.026 0.000 0.790 78 L CB -0.367 41.674 42.059 -0.031 0.000 0.932 78 L HN 0.173 nan 8.230 nan 0.000 0.447 79 D N 0.346 120.776 120.400 0.050 0.000 2.178 79 D HA -0.117 4.525 4.640 0.004 0.000 0.202 79 D C 2.336 178.696 176.300 0.101 0.000 0.974 79 D CA 1.096 55.132 54.000 0.059 0.000 0.841 79 D CB 0.041 40.867 40.800 0.043 0.000 0.953 79 D HN 0.238 nan 8.370 nan 0.000 0.478 80 L N 0.026 121.338 121.223 0.149 0.000 2.156 80 L HA -0.062 4.280 4.340 0.004 0.000 0.208 80 L C 2.396 179.438 176.870 0.287 0.000 1.095 80 L CA 0.496 55.485 54.840 0.248 0.000 0.770 80 L CB -0.084 42.148 42.059 0.287 0.000 0.914 80 L HN 0.030 nan 8.230 nan 0.000 0.439 81 L N -0.912 120.434 121.223 0.205 0.000 2.072 81 L HA -0.179 4.164 4.340 0.004 0.000 0.205 81 L C 2.179 179.071 176.870 0.037 0.000 1.079 81 L CA 0.848 55.738 54.840 0.083 0.000 0.752 81 L CB -0.572 41.501 42.059 0.024 0.000 0.906 81 L HN 0.239 nan 8.230 nan 0.000 0.436 82 D N 0.499 120.929 120.400 0.050 0.000 2.116 82 D HA -0.194 4.448 4.640 0.004 0.000 0.193 82 D C 1.850 178.169 176.300 0.033 0.000 0.998 82 D CA 1.489 55.508 54.000 0.032 0.000 0.836 82 D CB -0.312 40.510 40.800 0.036 0.000 0.951 82 D HN 0.309 nan 8.370 nan 0.000 0.449 83 N N -0.021 118.715 118.700 0.060 0.000 2.331 83 N HA -0.005 4.737 4.740 0.004 0.000 0.180 83 N C 1.811 177.353 175.510 0.053 0.000 1.019 83 N CA 0.065 53.151 53.050 0.061 0.000 0.881 83 N CB -0.006 38.530 38.487 0.082 0.000 0.972 83 N HN 0.133 nan 8.380 nan 0.000 0.435 84 L N 0.644 121.897 121.223 0.051 0.000 1.976 84 L HA -0.199 4.143 4.340 0.004 0.000 0.209 84 L C 1.118 177.955 176.870 -0.056 0.000 1.071 84 L CA 1.624 56.445 54.840 -0.032 0.000 0.746 84 L CB -0.198 41.774 42.059 -0.145 0.000 0.890 84 L HN 0.171 nan 8.230 nan 0.000 0.432 85 D N -0.278 120.092 120.400 -0.051 0.000 2.178 85 D HA -0.159 4.483 4.640 0.004 0.000 0.202 85 D C 2.083 178.365 176.300 -0.031 0.000 0.974 85 D CA 1.064 55.033 54.000 -0.051 0.000 0.841 85 D CB -0.026 40.745 40.800 -0.048 0.000 0.953 85 D HN 0.306 nan 8.370 nan 0.000 0.478 86 K N -0.464 119.927 120.400 -0.014 0.000 2.365 86 K HA 0.088 4.410 4.320 0.004 0.000 0.199 86 K C 1.210 177.805 176.600 -0.008 0.000 1.045 86 K CA 0.732 57.015 56.287 -0.008 0.000 0.962 86 K CB 0.339 32.840 32.500 0.003 0.000 0.759 86 K HN 0.190 nan 8.250 nan 0.000 0.469 87 G N 1.368 110.162 108.800 -0.010 0.000 2.159 87 G HA2 -0.204 3.758 3.960 0.004 0.000 0.227 87 G HA3 -0.204 3.758 3.960 0.004 0.000 0.227 87 G C 0.428 175.331 174.900 0.005 0.000 0.986 87 G CA 0.166 45.260 45.100 -0.010 0.000 0.651 87 G HN 0.209 nan 8.290 nan 0.000 0.523 88 N N -0.176 118.534 118.700 0.018 0.000 2.457 88 N HA 0.218 4.960 4.740 0.004 0.000 0.180 88 N C 0.682 176.220 175.510 0.046 0.000 1.050 88 N CA 1.107 54.173 53.050 0.028 0.000 0.906 88 N CB 0.319 38.825 38.487 0.031 0.000 0.968 88 N HN 0.619 nan 8.380 nan 0.000 0.445 89 I N -0.885 119.723 120.570 0.062 0.000 3.006 89 I HA 0.183 4.355 4.170 0.004 0.000 0.306 89 I C -0.923 175.245 176.117 0.084 0.000 1.250 89 I CA -0.941 60.423 61.300 0.107 0.000 0.996 89 I CB 2.403 40.517 38.000 0.190 0.000 1.261 89 I HN -0.160 nan 8.210 nan 0.000 0.442 90 Q N 4.206 124.070 119.800 0.107 0.000 2.372 90 Q HA 0.857 5.200 4.340 0.004 0.000 0.273 90 Q C -1.641 174.463 176.000 0.173 0.000 1.078 90 Q CA -0.606 55.218 55.803 0.034 0.000 0.806 90 Q CB 2.475 31.217 28.738 0.006 0.000 1.332 90 Q HN 0.515 nan 8.270 nan 0.000 0.435 91 F N -0.056 119.898 119.950 0.007 0.000 2.669 91 F HA 0.452 4.982 4.527 0.004 0.000 0.315 91 F C -1.195 174.601 175.800 -0.006 0.000 1.109 91 F CA -0.862 57.151 58.000 0.022 0.000 1.028 91 F CB 1.145 40.178 39.000 0.054 0.000 1.287 91 F HN 0.551 nan 8.300 nan 0.000 0.452 92 D N 1.380 121.867 120.400 0.145 0.000 2.301 92 D HA 0.162 4.804 4.640 0.004 0.000 0.206 92 D C 0.212 176.558 176.300 0.076 0.000 0.979 92 D CA 0.831 54.835 54.000 0.007 0.000 0.874 92 D CB 0.457 41.222 40.800 -0.058 0.000 0.968 92 D HN 0.517 nan 8.370 nan 0.000 0.510 93 R N -0.128 120.505 120.500 0.223 0.000 2.808 93 R HA 0.563 4.905 4.340 0.004 0.000 0.272 93 R C -1.568 174.858 176.300 0.211 0.000 0.995 93 R CA -0.814 55.349 56.100 0.106 0.000 0.917 93 R CB 2.422 32.651 30.300 -0.119 0.000 1.217 93 R HN -0.112 nan 8.270 nan 0.000 0.471 94 L N 1.381 122.682 121.223 0.130 0.000 2.438 94 L HA 0.511 4.853 4.340 0.004 0.000 0.270 94 L C -1.669 175.237 176.870 0.060 0.000 0.972 94 L CA -0.568 54.312 54.840 0.066 0.000 0.831 94 L CB 2.329 44.436 42.059 0.080 0.000 1.273 94 L HN 0.348 nan 8.230 nan 0.000 0.405 95 V N 6.485 126.434 119.914 0.058 0.000 2.384 95 V HA 0.498 4.620 4.120 0.004 0.000 0.287 95 V C 0.012 176.110 176.094 0.007 0.000 1.020 95 V CA -0.348 61.991 62.300 0.065 0.000 0.850 95 V CB 1.455 33.334 31.823 0.092 0.000 0.987 95 V HN 0.607 nan 8.190 nan 0.000 0.436 96 I N 3.982 124.550 120.570 -0.003 0.000 2.330 96 I HA 0.358 4.531 4.170 0.004 0.000 0.289 96 I C 0.461 176.565 176.117 -0.022 0.000 1.001 96 I CA -0.327 60.962 61.300 -0.018 0.000 1.193 96 I CB 1.459 39.463 38.000 0.006 0.000 1.345 96 I HN 0.670 nan 8.210 nan 0.000 0.461 97 E N 6.570 126.745 120.200 -0.042 0.000 2.344 97 E HA 0.182 4.535 4.350 0.004 0.000 0.270 97 E C -0.752 175.812 176.600 -0.060 0.000 1.021 97 E CA -0.471 55.898 56.400 -0.051 0.000 0.887 97 E CB 0.669 30.328 29.700 -0.069 0.000 0.997 97 E HN 0.806 nan 8.360 nan 0.000 0.429 98 C N 2.889 122.156 119.300 -0.056 0.000 3.517 98 C HA 0.419 4.882 4.460 0.004 0.000 0.202 98 C C 0.264 175.207 174.990 -0.079 0.000 1.370 98 C CA -0.781 58.196 59.018 -0.068 0.000 1.308 98 C CB -1.542 26.165 27.740 -0.055 0.000 1.840 98 C HN 0.652 nan 8.230 nan 0.000 0.525 99 T N -1.195 113.296 114.554 -0.104 0.000 2.893 99 T HA 0.893 5.245 4.350 0.004 0.000 0.279 99 T C 0.966 175.531 174.700 -0.224 0.000 0.991 99 T CA 0.570 62.590 62.100 -0.134 0.000 0.950 99 T CB 1.068 69.865 68.868 -0.119 0.000 1.223 99 T HN 2.205 nan 8.240 nan 0.000 0.585 100 G N 0.574 109.151 108.800 -0.372 0.000 2.523 100 G HA2 -0.241 3.721 3.960 0.004 0.000 0.271 100 G HA3 -0.241 3.721 3.960 0.004 0.000 0.271 100 G C 0.654 175.167 174.900 -0.645 0.000 1.146 100 G CA 0.208 44.953 45.100 -0.591 0.000 0.961 100 G HN 0.707 nan 8.290 nan 0.000 0.549 101 M N 1.968 121.313 119.600 -0.424 0.000 2.561 101 M HA 0.437 4.919 4.480 0.004 0.000 0.238 101 M C 1.725 177.954 176.300 -0.118 0.000 1.131 101 M CA 0.720 55.874 55.300 -0.245 0.000 1.046 101 M CB -1.045 31.453 32.600 -0.171 0.000 1.532 101 M HN 1.077 nan 8.290 nan 0.000 0.497 102 A N 1.538 124.278 122.820 -0.134 0.000 2.520 102 A HA 0.103 4.425 4.320 0.004 0.000 0.235 102 A C -0.016 177.538 177.584 -0.051 0.000 1.065 102 A CA 0.108 52.093 52.037 -0.086 0.000 0.764 102 A CB -0.027 18.915 19.000 -0.096 0.000 1.002 102 A HN 0.290 nan 8.150 nan 0.000 0.502 103 D N 1.978 122.350 120.400 -0.048 0.000 2.329 103 D HA 0.433 5.075 4.640 0.004 0.000 0.232 103 D C -1.850 174.360 176.300 -0.149 0.000 1.088 103 D CA -1.974 51.991 54.000 -0.058 0.000 0.835 103 D CB 1.488 42.277 40.800 -0.017 0.000 1.078 103 D HN 0.099 nan 8.370 nan 0.000 0.495 104 P HA -0.016 nan 4.420 nan 0.000 0.217 104 P C 1.345 178.331 177.300 -0.524 0.000 1.150 104 P CA 0.934 63.812 63.100 -0.369 0.000 0.832 104 P CB 0.248 31.654 31.700 -0.490 0.000 0.787 105 G N 1.103 109.402 108.800 -0.836 0.000 2.631 105 G HA2 -0.249 3.713 3.960 0.004 0.000 0.219 105 G HA3 -0.249 3.713 3.960 0.004 0.000 0.219 105 G C -0.777 174.054 174.900 -0.115 0.000 1.214 105 G CA 1.499 46.347 45.100 -0.420 0.000 0.785 105 G HN 0.282 nan 8.290 nan 0.000 0.596 106 P HA 0.037 nan 4.420 nan 0.000 0.221 106 P C 1.895 179.187 177.300 -0.013 0.000 1.150 106 P CA 0.660 63.749 63.100 -0.019 0.000 0.800 106 P CB -0.049 31.638 31.700 -0.021 0.000 0.787 107 I N -1.258 119.298 120.570 -0.023 0.000 2.233 107 I HA -0.186 3.987 4.170 0.004 0.000 0.243 107 I C 2.265 178.480 176.117 0.164 0.000 1.093 107 I CA 1.305 62.618 61.300 0.021 0.000 1.380 107 I CB -0.658 37.362 38.000 0.033 0.000 1.067 107 I HN -0.134 nan 8.210 nan 0.000 0.413 108 I N 1.069 121.734 120.570 0.158 0.000 2.163 108 I HA -0.343 3.829 4.170 0.004 0.000 0.243 108 I C 2.842 179.167 176.117 0.346 0.000 1.085 108 I CA 1.723 63.193 61.300 0.283 0.000 1.347 108 I CB -0.527 37.605 38.000 0.218 0.000 1.044 108 I HN 0.393 nan 8.210 nan 0.000 0.408 109 Q N 0.566 120.469 119.800 0.172 0.000 2.167 109 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 109 Q C 1.889 177.994 176.000 0.177 0.000 0.970 109 Q CA 2.017 57.912 55.803 0.152 0.000 0.855 109 Q CB -0.363 28.416 28.738 0.068 0.000 0.911 109 Q HN 0.357 nan 8.270 nan 0.000 0.438 110 T N 0.446 115.041 114.554 0.068 0.000 2.915 110 T HA -0.050 4.302 4.350 0.004 0.000 0.269 110 T C 0.894 175.527 174.700 -0.110 0.000 1.071 110 T CA 0.880 62.946 62.100 -0.056 0.000 1.132 110 T CB -0.211 68.527 68.868 -0.216 0.000 0.878 110 T HN 0.277 nan 8.240 nan 0.000 0.479 111 F N -0.179 119.829 119.950 0.097 0.000 2.367 111 F HA 0.213 4.742 4.527 0.004 0.000 0.298 111 F C 1.493 177.284 175.800 -0.015 0.000 1.094 111 F CA 0.440 58.442 58.000 0.003 0.000 1.409 111 F CB -0.246 38.694 39.000 -0.101 0.000 1.064 111 F HN 0.180 nan 8.300 nan 0.000 0.528 112 F N -1.968 118.073 119.950 0.153 0.000 2.437 112 F HA 0.039 4.568 4.527 0.004 0.000 0.288 112 F C 2.475 178.323 175.800 0.080 0.000 1.085 112 F CA 0.704 58.769 58.000 0.109 0.000 1.430 112 F CB -0.799 38.256 39.000 0.091 0.000 1.120 112 F HN -0.317 nan 8.300 nan 0.000 0.556 113 S N -1.963 113.894 115.700 0.262 0.000 2.414 113 S HA -0.086 4.387 4.470 0.004 0.000 0.227 113 S C 0.775 175.434 174.600 0.099 0.000 1.022 113 S CA 0.173 58.461 58.200 0.147 0.000 0.958 113 S CB -0.416 62.846 63.200 0.104 0.000 0.797 113 S HN 0.190 nan 8.310 nan 0.000 0.493 114 H N 2.298 121.386 119.070 0.031 0.000 2.886 114 H HA 0.083 4.642 4.556 0.005 0.000 0.329 114 H C 1.138 176.479 175.328 0.022 0.000 1.044 114 H CA 0.418 56.470 56.048 0.008 0.000 1.456 114 H CB 0.713 30.458 29.762 -0.029 0.000 1.464 114 H HN 0.264 nan 8.280 nan 0.000 0.573 115 E N 3.681 123.841 120.200 -0.067 0.000 2.051 115 E HA -0.128 4.225 4.350 0.004 0.000 0.192 115 E C 2.164 178.839 176.600 0.125 0.000 0.991 115 E CA 0.842 57.250 56.400 0.015 0.000 0.799 115 E CB 0.102 29.768 29.700 -0.057 0.000 0.748 115 E HN 0.470 nan 8.360 nan 0.000 0.449 116 V N 1.640 121.717 119.914 0.271 0.000 2.229 116 V HA -0.251 3.872 4.120 0.004 0.000 0.243 116 V C 2.551 178.750 176.094 0.175 0.000 1.042 116 V CA 1.625 64.057 62.300 0.220 0.000 1.000 116 V CB -0.592 31.379 31.823 0.247 0.000 0.637 116 V HN 0.192 nan 8.190 nan 0.000 0.446 117 L N -0.914 120.438 121.223 0.215 0.000 2.265 117 L HA -0.201 4.142 4.340 0.004 0.000 0.215 117 L C 2.575 179.584 176.870 0.232 0.000 1.117 117 L CA 1.041 56.033 54.840 0.253 0.000 0.782 117 L CB -1.058 41.093 42.059 0.152 0.000 0.914 117 L HN 0.391 nan 8.230 nan 0.000 0.441 118 C N -0.223 119.164 119.300 0.146 0.000 2.413 118 C HA -0.202 4.260 4.460 0.004 0.000 0.276 118 C C 3.017 178.016 174.990 0.015 0.000 1.248 118 C CA 1.406 60.454 59.018 0.049 0.000 1.742 118 C CB -0.497 27.267 27.740 0.039 0.000 2.017 118 C HN 0.606 nan 8.230 nan 0.000 0.481 119 Q N -0.659 119.157 119.800 0.027 0.000 2.123 119 Q HA -0.041 4.301 4.340 0.004 0.000 0.196 119 Q C 2.284 178.255 176.000 -0.049 0.000 0.958 119 Q CA 0.784 56.578 55.803 -0.014 0.000 0.841 119 Q CB -0.036 28.694 28.738 -0.014 0.000 0.915 119 Q HN 0.529 nan 8.270 nan 0.000 0.455 120 R N -0.989 119.472 120.500 -0.065 0.000 2.210 120 R HA 0.084 4.426 4.340 0.004 0.000 0.203 120 R C 0.016 176.119 176.300 -0.327 0.000 1.010 120 R CA 0.494 56.461 56.100 -0.220 0.000 1.008 120 R CB 0.105 30.226 30.300 -0.298 0.000 0.923 120 R HN 0.164 nan 8.270 nan 0.000 0.469 121 Y N -0.624 119.680 120.300 0.006 0.000 2.587 121 Y HA 0.539 5.091 4.550 0.004 0.000 0.337 121 Y C -0.440 175.392 175.900 -0.113 0.000 1.065 121 Y CA -1.353 56.742 58.100 -0.009 0.000 1.126 121 Y CB 1.629 40.169 38.460 0.135 0.000 1.279 121 Y HN -0.227 nan 8.280 nan 0.000 0.489 122 L N 2.319 123.537 121.223 -0.009 0.000 2.528 122 L HA 0.498 4.841 4.340 0.004 0.000 0.267 122 L C -1.780 174.921 176.870 -0.281 0.000 0.961 122 L CA -0.275 54.468 54.840 -0.162 0.000 0.866 122 L CB 1.089 43.087 42.059 -0.102 0.000 1.248 122 L HN 0.546 nan 8.230 nan 0.000 0.404 123 L N 4.216 125.137 121.223 -0.503 0.000 2.462 123 L HA 0.151 4.493 4.340 0.004 0.000 0.272 123 L C 0.726 177.416 176.870 -0.300 0.000 1.166 123 L CA 0.276 54.740 54.840 -0.626 0.000 0.880 123 L CB 0.763 42.136 42.059 -1.143 0.000 1.142 123 L HN 0.759 nan 8.230 nan 0.000 0.473 124 D N 1.251 121.583 120.400 -0.113 0.000 2.323 124 D HA 0.195 4.837 4.640 0.004 0.000 0.218 124 D C 0.477 176.939 176.300 0.270 0.000 0.973 124 D CA 0.662 54.713 54.000 0.086 0.000 0.890 124 D CB 0.641 41.487 40.800 0.077 0.000 1.011 124 D HN 0.583 nan 8.370 nan 0.000 0.499 125 G N -0.865 108.086 108.800 0.252 0.000 2.519 125 G HA2 0.426 4.389 3.960 0.004 0.000 0.292 125 G HA3 0.426 4.389 3.960 0.004 0.000 0.292 125 G C -1.907 173.154 174.900 0.268 0.000 1.507 125 G CA -0.603 44.695 45.100 0.330 0.000 0.806 125 G HN 0.029 nan 8.290 nan 0.000 0.523 126 V N 2.009 122.081 119.914 0.262 0.000 2.370 126 V HA 0.481 4.604 4.120 0.004 0.000 0.283 126 V C -0.317 175.842 176.094 0.109 0.000 1.023 126 V CA -0.794 61.612 62.300 0.177 0.000 0.857 126 V CB 1.306 33.251 31.823 0.203 0.000 0.985 126 V HN 0.567 nan 8.190 nan 0.000 0.443 127 I N 4.441 125.057 120.570 0.077 0.000 2.339 127 I HA 0.592 4.765 4.170 0.004 0.000 0.290 127 I C 0.468 176.609 176.117 0.039 0.000 0.994 127 I CA -0.503 60.825 61.300 0.048 0.000 1.191 127 I CB 1.417 39.433 38.000 0.027 0.000 1.343 127 I HN 0.646 nan 8.210 nan 0.000 0.458 128 A N 7.950 130.791 122.820 0.035 0.000 2.274 128 A HA 0.720 5.043 4.320 0.004 0.000 0.309 128 A C -0.256 177.339 177.584 0.018 0.000 1.226 128 A CA -0.545 51.513 52.037 0.034 0.000 0.853 128 A CB 0.591 19.620 19.000 0.048 0.000 1.146 128 A HN 0.704 nan 8.150 nan 0.000 0.518 129 L N 3.103 124.337 121.223 0.018 0.000 2.276 129 L HA 0.484 4.827 4.340 0.004 0.000 0.286 129 L C -0.714 176.172 176.870 0.028 0.000 1.061 129 L CA -0.629 54.218 54.840 0.012 0.000 0.807 129 L CB 1.184 43.246 42.059 0.005 0.000 1.177 129 L HN 0.380 nan 8.230 nan 0.000 0.429 130 V N 2.022 121.944 119.914 0.013 0.000 2.483 130 V HA 0.155 4.278 4.120 0.004 0.000 0.297 130 V C -0.330 175.767 176.094 0.004 0.000 1.027 130 V CA -0.663 61.647 62.300 0.016 0.000 0.855 130 V CB 2.065 33.882 31.823 -0.010 0.000 0.995 130 V HN 0.658 nan 8.190 nan 0.000 0.424 131 D N 4.311 124.731 120.400 0.034 0.000 2.344 131 D HA 0.281 4.924 4.640 0.004 0.000 0.253 131 D C 1.130 177.413 176.300 -0.029 0.000 1.255 131 D CA 0.342 54.359 54.000 0.028 0.000 0.894 131 D CB 1.767 42.640 40.800 0.121 0.000 1.067 131 D HN 0.608 nan 8.370 nan 0.000 0.492 132 A N 3.600 126.374 122.820 -0.076 0.000 1.986 132 A HA -0.154 4.169 4.320 0.004 0.000 0.220 132 A C 2.230 179.728 177.584 -0.143 0.000 1.171 132 A CA 1.313 53.280 52.037 -0.118 0.000 0.640 132 A CB -0.327 18.594 19.000 -0.132 0.000 0.811 132 A HN 0.518 nan 8.150 nan 0.000 0.451 133 V N -0.984 118.807 119.914 -0.205 0.000 2.379 133 V HA -0.216 3.907 4.120 0.004 0.000 0.245 133 V C 1.999 177.816 176.094 -0.462 0.000 1.044 133 V CA 2.348 64.420 62.300 -0.381 0.000 1.036 133 V CB -0.812 30.664 31.823 -0.579 0.000 0.664 133 V HN 0.812 nan 8.190 nan 0.000 0.453 134 H N -1.288 117.772 119.070 -0.018 0.000 2.874 134 H HA 0.445 5.003 4.556 0.004 0.000 0.264 134 H C 2.047 177.349 175.328 -0.044 0.000 1.007 134 H CA 0.557 56.594 56.048 -0.019 0.000 1.207 134 H CB 0.100 29.865 29.762 0.006 0.000 1.487 134 H HN 0.350 nan 8.280 nan 0.000 0.505 135 A N 1.091 123.932 122.820 0.034 0.000 1.917 135 A HA -0.308 4.015 4.320 0.004 0.000 0.219 135 A C 1.882 179.445 177.584 -0.035 0.000 1.182 135 A CA 2.351 54.383 52.037 -0.008 0.000 0.633 135 A CB -0.612 18.373 19.000 -0.024 0.000 0.819 135 A HN 0.477 nan 8.150 nan 0.000 0.448 136 D N -0.418 119.962 120.400 -0.033 0.000 2.092 136 D HA -0.198 4.444 4.640 0.004 0.000 0.193 136 D C 1.932 178.209 176.300 -0.039 0.000 0.994 136 D CA 1.833 55.810 54.000 -0.038 0.000 0.828 136 D CB -0.127 40.650 40.800 -0.038 0.000 0.963 136 D HN 0.718 nan 8.370 nan 0.000 0.450 137 E N 0.021 120.208 120.200 -0.023 0.000 2.072 137 E HA -0.211 4.141 4.350 0.004 0.000 0.191 137 E C 2.310 178.870 176.600 -0.066 0.000 0.985 137 E CA 0.795 57.176 56.400 -0.031 0.000 0.801 137 E CB -0.310 29.395 29.700 0.007 0.000 0.750 137 E HN 0.428 nan 8.360 nan 0.000 0.452 138 Q N 0.705 120.452 119.800 -0.088 0.000 2.014 138 Q HA -0.187 4.156 4.340 0.004 0.000 0.207 138 Q C 2.330 178.232 176.000 -0.164 0.000 0.993 138 Q CA 1.946 57.609 55.803 -0.232 0.000 0.850 138 Q CB -0.285 28.161 28.738 -0.486 0.000 0.916 138 Q HN 0.300 nan 8.270 nan 0.000 0.417 139 M N 0.605 120.129 119.600 -0.127 0.000 2.195 139 M HA -0.207 4.276 4.480 0.004 0.000 0.260 139 M C 1.381 177.647 176.300 -0.056 0.000 1.066 139 M CA 1.098 56.360 55.300 -0.064 0.000 1.089 139 M CB -0.145 32.430 32.600 -0.041 0.000 1.377 139 M HN 0.179 nan 8.290 nan 0.000 0.411 140 N N -0.561 118.092 118.700 -0.079 0.000 2.396 140 N HA -0.122 4.621 4.740 0.004 0.000 0.180 140 N C 1.518 176.942 175.510 -0.142 0.000 1.028 140 N CA 0.947 53.945 53.050 -0.087 0.000 0.893 140 N CB -0.047 38.393 38.487 -0.078 0.000 0.967 140 N HN 0.532 nan 8.380 nan 0.000 0.440 141 Q N -1.125 118.537 119.800 -0.230 0.000 2.387 141 Q HA 0.180 4.522 4.340 0.004 0.000 0.208 141 Q C -0.605 175.043 176.000 -0.587 0.000 0.935 141 Q CA 0.407 55.917 55.803 -0.488 0.000 0.891 141 Q CB 0.452 28.739 28.738 -0.751 0.000 1.007 141 Q HN 0.110 nan 8.270 nan 0.000 0.548 142 F N 0.349 120.256 119.950 -0.072 0.000 2.375 142 F HA 0.301 4.830 4.527 0.004 0.000 0.361 142 F C 1.114 176.921 175.800 0.011 0.000 1.117 142 F CA -0.632 57.370 58.000 0.002 0.000 1.037 142 F CB 1.506 40.554 39.000 0.079 0.000 1.192 142 F HN -0.080 nan 8.300 nan 0.000 0.452 143 T N 1.760 116.412 114.554 0.164 0.000 2.701 143 T HA -0.322 4.030 4.350 0.004 0.000 0.265 143 T C 1.949 176.751 174.700 0.170 0.000 1.032 143 T CA 2.000 64.178 62.100 0.130 0.000 1.158 143 T CB -0.265 68.670 68.868 0.113 0.000 0.854 143 T HN 0.580 nan 8.240 nan 0.000 0.463 144 I N 0.767 121.480 120.570 0.238 0.000 3.111 144 I HA 0.135 4.308 4.170 0.004 0.000 0.272 144 I C 2.283 178.549 176.117 0.248 0.000 1.268 144 I CA 0.408 61.843 61.300 0.226 0.000 1.467 144 I CB -0.342 37.779 38.000 0.201 0.000 1.087 144 I HN 0.192 nan 8.210 nan 0.000 0.467 145 A N -0.371 122.605 122.820 0.260 0.000 1.969 145 A HA -0.195 4.127 4.320 0.004 0.000 0.218 145 A C 2.203 179.861 177.584 0.122 0.000 1.169 145 A CA 1.517 53.669 52.037 0.192 0.000 0.635 145 A CB -0.419 18.557 19.000 -0.039 0.000 0.810 145 A HN 0.576 nan 8.150 nan 0.000 0.445 146 Q N -0.666 119.194 119.800 0.100 0.000 2.212 146 Q HA -0.017 4.325 4.340 0.004 0.000 0.199 146 Q C 2.324 178.375 176.000 0.085 0.000 0.950 146 Q CA 1.173 57.017 55.803 0.068 0.000 0.863 146 Q CB -0.059 28.705 28.738 0.043 0.000 0.944 146 Q HN 0.599 nan 8.270 nan 0.000 0.465 147 S N 1.433 117.208 115.700 0.125 0.000 2.359 147 S HA -0.220 4.252 4.470 0.004 0.000 0.224 147 S C 1.896 176.647 174.600 0.251 0.000 1.035 147 S CA 1.320 59.617 58.200 0.162 0.000 1.018 147 S CB -0.210 63.134 63.200 0.239 0.000 0.876 147 S HN 0.363 nan 8.310 nan 0.000 0.448 148 Q N 0.243 120.188 119.800 0.241 0.000 2.135 148 Q HA -0.104 4.238 4.340 0.004 0.000 0.204 148 Q C 2.250 178.358 176.000 0.180 0.000 0.981 148 Q CA 1.421 57.361 55.803 0.229 0.000 0.856 148 Q CB -0.362 28.476 28.738 0.166 0.000 0.902 148 Q HN 0.360 nan 8.270 nan 0.000 0.425 149 V N 0.170 120.156 119.914 0.120 0.000 2.427 149 V HA -0.163 3.959 4.120 0.004 0.000 0.248 149 V C 2.164 178.287 176.094 0.049 0.000 1.051 149 V CA 1.888 64.229 62.300 0.069 0.000 1.048 149 V CB -0.921 30.926 31.823 0.039 0.000 0.666 149 V HN 0.532 nan 8.190 nan 0.000 0.456 150 G N -1.984 106.837 108.800 0.034 0.000 2.471 150 G HA2 -0.243 3.720 3.960 0.004 0.000 0.219 150 G HA3 -0.243 3.720 3.960 0.004 0.000 0.219 150 G C 1.339 176.199 174.900 -0.066 0.000 1.125 150 G CA 0.435 45.510 45.100 -0.042 0.000 0.775 150 G HN 0.541 nan 8.290 nan 0.000 0.548 151 Y N 1.051 121.366 120.300 0.025 0.000 2.511 151 Y HA 0.506 5.058 4.550 0.004 0.000 0.279 151 Y C 1.944 177.846 175.900 0.004 0.000 1.157 151 Y CA -0.649 57.465 58.100 0.023 0.000 1.300 151 Y CB 0.068 38.563 38.460 0.059 0.000 1.052 151 Y HN 0.224 nan 8.280 nan 0.000 0.529 152 A N 0.132 123.027 122.820 0.126 0.000 2.445 152 A HA 0.077 4.399 4.320 0.004 0.000 0.242 152 A C 0.856 178.445 177.584 0.008 0.000 1.075 152 A CA 0.109 52.187 52.037 0.069 0.000 0.777 152 A CB 0.195 19.218 19.000 0.038 0.000 1.013 152 A HN 0.388 nan 8.150 nan 0.000 0.493 153 D N -0.017 120.390 120.400 0.011 0.000 2.366 153 D HA 0.090 4.732 4.640 0.004 0.000 0.205 153 D C 0.440 176.722 176.300 -0.031 0.000 1.022 153 D CA 0.703 54.688 54.000 -0.026 0.000 0.868 153 D CB 0.443 41.243 40.800 -0.001 0.000 0.953 153 D HN 0.556 nan 8.370 nan 0.000 0.514 154 R N 0.879 121.365 120.500 -0.023 0.000 2.518 154 R HA 0.364 4.706 4.340 0.004 0.000 0.287 154 R C -1.581 174.683 176.300 -0.060 0.000 1.135 154 R CA -0.402 55.661 56.100 -0.062 0.000 0.967 154 R CB 1.207 31.523 30.300 0.027 0.000 1.212 154 R HN -0.153 nan 8.270 nan 0.000 0.422 155 I N 5.883 126.380 120.570 -0.122 0.000 2.331 155 I HA 0.278 4.450 4.170 0.004 0.000 0.292 155 I C -0.206 175.874 176.117 -0.061 0.000 0.998 155 I CA -0.670 60.586 61.300 -0.072 0.000 1.267 155 I CB 1.415 39.369 38.000 -0.078 0.000 1.386 155 I HN 0.385 nan 8.210 nan 0.000 0.476 156 L N 7.188 128.404 121.223 -0.010 0.000 2.262 156 L HA 0.406 4.749 4.340 0.004 0.000 0.288 156 L C -0.593 176.275 176.870 -0.004 0.000 1.035 156 L CA -0.682 54.168 54.840 0.017 0.000 0.820 156 L CB 1.117 43.191 42.059 0.025 0.000 1.204 156 L HN 0.410 nan 8.230 nan 0.000 0.424 157 L N 4.586 125.804 121.223 -0.007 0.000 2.257 157 L HA 0.510 4.852 4.340 0.004 0.000 0.290 157 L C 0.477 177.325 176.870 -0.036 0.000 1.044 157 L CA 0.359 55.173 54.840 -0.044 0.000 0.810 157 L CB 1.215 43.220 42.059 -0.090 0.000 1.193 157 L HN 0.732 nan 8.230 nan 0.000 0.425 158 T N 0.744 115.275 114.554 -0.038 0.000 2.919 158 T HA 0.530 4.882 4.350 0.004 0.000 0.282 158 T C 0.185 174.856 174.700 -0.049 0.000 1.020 158 T CA -0.538 61.541 62.100 -0.036 0.000 0.994 158 T CB 1.124 69.976 68.868 -0.026 0.000 1.180 158 T HN 0.590 nan 8.240 nan 0.000 0.566 159 K N -0.870 119.501 120.400 -0.047 0.000 3.160 159 K HA -0.192 4.131 4.320 0.004 0.000 0.280 159 K C 1.054 177.612 176.600 -0.070 0.000 1.154 159 K CA 0.776 57.030 56.287 -0.055 0.000 0.822 159 K CB -2.293 30.174 32.500 -0.054 0.000 1.239 159 K HN 0.728 nan 8.250 nan 0.000 0.489 160 T N 1.504 116.017 114.554 -0.069 0.000 2.881 160 T HA -0.136 4.216 4.350 0.004 0.000 0.270 160 T C 1.440 176.103 174.700 -0.062 0.000 1.068 160 T CA 1.782 63.843 62.100 -0.065 0.000 1.131 160 T CB -0.137 68.705 68.868 -0.044 0.000 0.871 160 T HN 0.537 nan 8.240 nan 0.000 0.479 161 D N 0.148 120.505 120.400 -0.072 0.000 2.347 161 D HA -0.015 4.628 4.640 0.004 0.000 0.215 161 D C 1.592 177.862 176.300 -0.050 0.000 0.976 161 D CA 0.518 54.476 54.000 -0.070 0.000 0.884 161 D CB -0.294 40.453 40.800 -0.088 0.000 0.915 161 D HN 0.354 nan 8.370 nan 0.000 0.526 162 V N -0.094 119.788 119.914 -0.053 0.000 3.635 162 V HA 0.348 4.470 4.120 0.004 0.000 0.266 162 V C 1.098 177.155 176.094 -0.061 0.000 1.316 162 V CA 0.218 62.488 62.300 -0.050 0.000 1.060 162 V CB 0.256 32.049 31.823 -0.050 0.000 0.820 162 V HN 0.364 nan 8.190 nan 0.000 0.447 163 A N 0.486 123.263 122.820 -0.071 0.000 2.362 163 A HA 0.576 4.898 4.320 0.004 0.000 0.276 163 A C 1.537 179.091 177.584 -0.050 0.000 1.153 163 A CA 0.441 52.432 52.037 -0.078 0.000 0.813 163 A CB 0.845 19.788 19.000 -0.096 0.000 1.081 163 A HN 0.374 nan 8.150 nan 0.000 0.507 164 G N 0.630 109.405 108.800 -0.043 0.000 2.421 164 G HA2 0.061 4.024 3.960 0.004 0.000 0.217 164 G HA3 0.061 4.024 3.960 0.004 0.000 0.217 164 G C 0.599 175.490 174.900 -0.014 0.000 1.143 164 G CA 0.759 45.843 45.100 -0.025 0.000 0.784 164 G HN 0.745 nan 8.290 nan 0.000 0.541 165 E N -0.532 119.659 120.200 -0.015 0.000 3.554 165 E HA 0.331 4.684 4.350 0.004 0.000 0.286 165 E C 0.261 176.866 176.600 0.007 0.000 1.173 165 E CA -0.241 56.160 56.400 0.002 0.000 1.117 165 E CB 0.825 30.525 29.700 0.000 0.000 1.323 165 E HN 0.206 nan 8.360 nan 0.000 0.394 166 A N 0.915 123.741 122.820 0.011 0.000 2.327 166 A HA 0.069 4.391 4.320 0.004 0.000 0.228 166 A C 1.409 179.072 177.584 0.131 0.000 1.275 166 A CA 0.090 52.120 52.037 -0.011 0.000 0.875 166 A CB -0.161 18.771 19.000 -0.114 0.000 0.925 166 A HN 0.345 nan 8.150 nan 0.000 0.493 167 E N 0.185 120.494 120.200 0.181 0.000 2.110 167 E HA -0.215 4.137 4.350 0.004 0.000 0.193 167 E C 1.690 178.376 176.600 0.144 0.000 0.988 167 E CA 1.515 58.040 56.400 0.207 0.000 0.804 167 E CB -0.031 29.714 29.700 0.076 0.000 0.745 167 E HN 0.606 nan 8.360 nan 0.000 0.458 168 K N 0.323 120.763 120.400 0.067 0.000 2.001 168 K HA -0.135 4.188 4.320 0.004 0.000 0.208 168 K C 2.051 178.657 176.600 0.010 0.000 1.048 168 K CA 0.729 57.030 56.287 0.022 0.000 0.932 168 K CB -0.213 32.287 32.500 -0.001 0.000 0.715 168 K HN 0.000 nan 8.250 nan 0.000 0.437 169 L N 1.036 122.249 121.223 -0.016 0.000 1.989 169 L HA -0.230 4.113 4.340 0.004 0.000 0.211 169 L C 2.077 178.926 176.870 -0.036 0.000 1.071 169 L CA 1.936 56.743 54.840 -0.055 0.000 0.749 169 L CB -0.724 41.265 42.059 -0.116 0.000 0.890 169 L HN 0.331 nan 8.230 nan 0.000 0.431 170 H N 0.119 119.171 119.070 -0.030 0.000 2.255 170 H HA -0.256 4.302 4.556 0.004 0.000 0.290 170 H C 2.239 177.547 175.328 -0.032 0.000 1.087 170 H CA 2.397 58.428 56.048 -0.028 0.000 1.213 170 H CB -0.207 29.542 29.762 -0.021 0.000 1.349 170 H HN 0.539 nan 8.280 nan 0.000 0.487 171 E N 0.175 120.452 120.200 0.129 0.000 2.268 171 E HA -0.122 4.230 4.350 0.004 0.000 0.195 171 E C 2.418 179.013 176.600 -0.009 0.000 0.995 171 E CA 0.078 56.502 56.400 0.040 0.000 0.836 171 E CB 0.127 29.832 29.700 0.009 0.000 0.763 171 E HN 0.281 nan 8.360 nan 0.000 0.491 172 R N 0.530 121.020 120.500 -0.016 0.000 2.153 172 R HA -0.059 4.284 4.340 0.004 0.000 0.218 172 R C 2.169 178.455 176.300 -0.025 0.000 1.072 172 R CA 0.426 56.504 56.100 -0.036 0.000 0.990 172 R CB -0.000 30.276 30.300 -0.040 0.000 0.889 172 R HN 0.154 nan 8.270 nan 0.000 0.452 173 L N 0.462 121.676 121.223 -0.015 0.000 2.093 173 L HA -0.078 4.265 4.340 0.004 0.000 0.208 173 L C 2.750 179.611 176.870 -0.015 0.000 1.085 173 L CA 1.256 56.086 54.840 -0.017 0.000 0.755 173 L CB -0.569 41.476 42.059 -0.024 0.000 0.904 173 L HN 0.225 nan 8.230 nan 0.000 0.435 174 A N 0.266 123.083 122.820 -0.005 0.000 1.883 174 A HA -0.256 4.067 4.320 0.004 0.000 0.217 174 A C 2.435 180.012 177.584 -0.012 0.000 1.186 174 A CA 1.873 53.905 52.037 -0.007 0.000 0.624 174 A CB -0.557 18.447 19.000 0.007 0.000 0.822 174 A HN 0.305 nan 8.150 nan 0.000 0.444 175 R N -0.706 119.784 120.500 -0.018 0.000 2.073 175 R HA -0.081 4.262 4.340 0.004 0.000 0.234 175 R C 2.085 178.374 176.300 -0.019 0.000 1.134 175 R CA 1.692 57.779 56.100 -0.022 0.000 0.952 175 R CB -0.482 29.793 30.300 -0.043 0.000 0.850 175 R HN 0.626 nan 8.270 nan 0.000 0.433 176 I N 0.385 120.944 120.570 -0.020 0.000 2.127 176 I HA -0.245 3.927 4.170 0.004 0.000 0.241 176 I C 0.948 177.054 176.117 -0.018 0.000 1.075 176 I CA 0.984 62.274 61.300 -0.016 0.000 1.334 176 I CB -0.179 37.814 38.000 -0.013 0.000 1.040 176 I HN 0.121 nan 8.210 nan 0.000 0.405 177 N N 0.563 119.249 118.700 -0.023 0.000 2.626 177 N HA 0.338 5.080 4.740 0.004 0.000 0.249 177 N C 0.080 175.568 175.510 -0.037 0.000 1.021 177 N CA -0.051 52.980 53.050 -0.032 0.000 0.886 177 N CB 1.631 40.097 38.487 -0.035 0.000 1.149 177 N HN 0.124 nan 8.380 nan 0.000 0.517 178 A N 3.249 126.048 122.820 -0.035 0.000 2.238 178 A HA 0.096 4.419 4.320 0.004 0.000 0.208 178 A C 1.735 179.287 177.584 -0.053 0.000 1.177 178 A CA 0.448 52.464 52.037 -0.036 0.000 0.804 178 A CB 0.101 19.085 19.000 -0.026 0.000 0.823 178 A HN 0.654 nan 8.150 nan 0.000 0.482 179 R N -0.256 120.204 120.500 -0.068 0.000 2.128 179 R HA 0.298 4.640 4.340 0.004 0.000 0.211 179 R C 0.882 177.131 176.300 -0.085 0.000 1.067 179 R CA 0.683 56.732 56.100 -0.085 0.000 1.010 179 R CB -0.099 30.138 30.300 -0.106 0.000 0.922 179 R HN 0.347 nan 8.270 nan 0.000 0.457 180 A N 3.515 126.283 122.820 -0.087 0.000 2.328 180 A HA 0.368 4.691 4.320 0.004 0.000 0.284 180 A C -2.273 175.220 177.584 -0.152 0.000 1.160 180 A CA -1.680 50.292 52.037 -0.109 0.000 0.818 180 A CB 0.074 19.018 19.000 -0.094 0.000 1.087 180 A HN -0.051 nan 8.150 nan 0.000 0.504 181 P HA 0.237 nan 4.420 nan 0.000 0.271 181 P C -0.640 176.355 177.300 -0.508 0.000 1.216 181 P CA -0.073 62.802 63.100 -0.374 0.000 0.776 181 P CB 0.820 32.205 31.700 -0.525 0.000 0.881 182 V N 4.583 124.275 119.914 -0.369 0.000 2.350 182 V HA 0.180 4.303 4.120 0.004 0.000 0.276 182 V C -0.377 175.571 176.094 -0.243 0.000 1.028 182 V CA -0.324 61.826 62.300 -0.251 0.000 0.860 182 V CB -0.294 31.507 31.823 -0.036 0.000 0.990 182 V HN 0.348 nan 8.190 nan 0.000 0.453 183 Y N 2.197 122.514 120.300 0.029 0.000 2.328 183 Y HA 0.477 5.030 4.550 0.004 0.000 0.337 183 Y C 0.884 176.799 175.900 0.025 0.000 1.008 183 Y CA -0.955 57.160 58.100 0.025 0.000 1.129 183 Y CB 1.463 39.926 38.460 0.007 0.000 1.185 183 Y HN 0.484 nan 8.280 nan 0.000 0.476 184 T N 3.779 118.460 114.554 0.211 0.000 2.767 184 T HA 0.313 4.665 4.350 0.004 0.000 0.288 184 T C -0.103 174.643 174.700 0.076 0.000 0.963 184 T CA -0.724 61.449 62.100 0.122 0.000 1.019 184 T CB 0.415 69.379 68.868 0.159 0.000 0.923 184 T HN 0.500 nan 8.240 nan 0.000 0.468 185 V N 3.073 123.007 119.914 0.033 0.000 2.229 185 V HA 0.245 4.368 4.120 0.004 0.000 0.245 185 V C 1.095 177.171 176.094 -0.031 0.000 1.243 185 V CA -0.100 62.202 62.300 0.004 0.000 1.176 185 V CB -0.640 31.176 31.823 -0.013 0.000 1.323 185 V HN 0.863 nan 8.190 nan 0.000 0.499 186 T N 2.474 117.008 114.554 -0.033 0.000 2.896 186 T HA 0.021 4.374 4.350 0.004 0.000 0.263 186 T C 1.288 175.809 174.700 -0.297 0.000 1.050 186 T CA 2.389 64.412 62.100 -0.127 0.000 1.140 186 T CB -0.061 68.772 68.868 -0.058 0.000 0.877 186 T HN 0.905 nan 8.240 nan 0.000 0.457 187 H N -0.990 118.078 119.070 -0.004 0.000 2.074 187 H HA 0.441 4.999 4.556 0.004 0.000 0.198 187 H C 1.642 176.962 175.328 -0.012 0.000 0.938 187 H CA 0.277 56.321 56.048 -0.007 0.000 1.125 187 H CB -0.010 29.749 29.762 -0.005 0.000 1.195 187 H HN 0.296 nan 8.280 nan 0.000 0.430 188 G N 0.196 109.068 108.800 0.121 0.000 2.546 188 G HA2 0.081 4.043 3.960 0.004 0.000 0.239 188 G HA3 0.081 4.043 3.960 0.004 0.000 0.239 188 G C -0.334 174.564 174.900 -0.003 0.000 1.476 188 G CA -0.237 44.894 45.100 0.051 0.000 1.064 188 G HN 0.194 nan 8.290 nan 0.000 0.561 189 D N -0.987 119.388 120.400 -0.042 0.000 2.506 189 D HA 0.339 4.981 4.640 0.004 0.000 0.272 189 D C 0.212 176.448 176.300 -0.107 0.000 1.214 189 D CA -0.245 53.689 54.000 -0.111 0.000 1.067 189 D CB 1.040 41.696 40.800 -0.241 0.000 1.117 189 D HN 0.078 nan 8.370 nan 0.000 0.578 190 I N 0.679 121.163 120.570 -0.143 0.000 2.416 190 I HA 0.022 4.194 4.170 0.004 0.000 0.288 190 I C 0.312 176.337 176.117 -0.155 0.000 1.051 190 I CA -0.173 61.052 61.300 -0.125 0.000 1.375 190 I CB 0.630 38.559 38.000 -0.119 0.000 1.407 190 I HN 0.148 nan 8.210 nan 0.000 0.516 191 D N 5.120 125.442 120.400 -0.129 0.000 2.348 191 D HA 0.154 4.797 4.640 0.004 0.000 0.253 191 D C 1.294 177.464 176.300 -0.217 0.000 1.161 191 D CA -0.445 53.472 54.000 -0.138 0.000 0.876 191 D CB 1.012 41.749 40.800 -0.104 0.000 1.160 191 D HN 0.431 nan 8.370 nan 0.000 0.459 192 L N 2.683 123.748 121.223 -0.264 0.000 2.230 192 L HA -0.095 4.247 4.340 0.004 0.000 0.217 192 L C 2.094 178.597 176.870 -0.612 0.000 1.090 192 L CA 1.911 56.486 54.840 -0.441 0.000 0.771 192 L CB -1.202 40.591 42.059 -0.443 0.000 0.892 192 L HN 0.491 nan 8.230 nan 0.000 0.438 193 G N 0.887 109.480 108.800 -0.344 0.000 2.529 193 G HA2 -0.251 3.712 3.960 0.004 0.000 0.219 193 G HA3 -0.251 3.712 3.960 0.004 0.000 0.219 193 G C 1.544 176.319 174.900 -0.208 0.000 1.177 193 G CA 1.132 46.114 45.100 -0.198 0.000 0.773 193 G HN 0.428 nan 8.290 nan 0.000 0.573 194 L N 0.062 121.173 121.223 -0.187 0.000 2.556 194 L HA 0.001 4.344 4.340 0.004 0.000 0.230 194 L C 2.383 179.182 176.870 -0.119 0.000 1.163 194 L CA 0.477 55.251 54.840 -0.110 0.000 0.819 194 L CB -0.187 41.817 42.059 -0.091 0.000 0.939 194 L HN 0.300 nan 8.230 nan 0.000 0.452 195 L N -2.253 118.783 121.223 -0.311 0.000 2.515 195 L HA 0.113 4.455 4.340 0.004 0.000 0.223 195 L C 0.383 177.204 176.870 -0.083 0.000 1.079 195 L CA -0.122 54.539 54.840 -0.298 0.000 0.857 195 L CB 0.155 41.849 42.059 -0.608 0.000 1.050 195 L HN -0.019 nan 8.230 nan 0.000 0.476 196 F N -0.289 119.689 119.950 0.046 0.000 2.457 196 F HA 0.362 4.891 4.527 0.004 0.000 0.330 196 F C 0.928 176.765 175.800 0.061 0.000 1.069 196 F CA -1.993 56.042 58.000 0.058 0.000 1.009 196 F CB 0.139 39.185 39.000 0.078 0.000 1.276 196 F HN -0.027 nan 8.300 nan 0.000 0.492 197 N N 0.077 118.940 118.700 0.272 0.000 2.714 197 N HA -0.183 4.560 4.740 0.004 0.000 0.253 197 N C 0.769 176.359 175.510 0.134 0.000 1.024 197 N CA 0.997 54.142 53.050 0.158 0.000 0.726 197 N CB -1.225 37.345 38.487 0.138 0.000 0.908 197 N HN 0.860 nan 8.380 nan 0.000 0.542 198 T N -3.514 111.123 114.554 0.139 0.000 3.044 198 T HA 0.030 4.383 4.350 0.004 0.000 0.250 198 T C 0.861 175.618 174.700 0.094 0.000 1.081 198 T CA 0.541 62.712 62.100 0.119 0.000 1.040 198 T CB 0.235 69.178 68.868 0.127 0.000 0.962 198 T HN 0.270 nan 8.240 nan 0.000 0.506 199 N N 0.940 119.700 118.700 0.101 0.000 2.708 199 N HA -0.148 4.594 4.740 0.004 0.000 0.251 199 N C 0.993 176.547 175.510 0.075 0.000 1.123 199 N CA 0.925 54.025 53.050 0.084 0.000 0.739 199 N CB -1.797 36.720 38.487 0.051 0.000 1.113 199 N HN 0.678 nan 8.380 nan 0.000 0.561 200 G N -1.579 107.281 108.800 0.099 0.000 2.509 200 G HA2 -0.035 3.928 3.960 0.004 0.000 0.218 200 G HA3 -0.035 3.928 3.960 0.004 0.000 0.218 200 G C 0.722 175.531 174.900 -0.153 0.000 1.124 200 G CA 0.348 45.436 45.100 -0.020 0.000 0.776 200 G HN 0.397 nan 8.290 nan 0.000 0.547 201 F N 0.066 120.037 119.950 0.035 0.000 2.668 201 F HA 0.492 5.021 4.527 0.004 0.000 0.301 201 F C 0.647 176.478 175.800 0.051 0.000 1.106 201 F CA -0.486 57.554 58.000 0.066 0.000 1.289 201 F CB 0.454 39.519 39.000 0.109 0.000 1.006 201 F HN -0.096 nan 8.300 nan 0.000 0.535 202 M N 0.696 120.371 119.600 0.124 0.000 2.444 202 M HA 0.361 4.843 4.480 0.004 0.000 0.319 202 M C 0.012 176.317 176.300 0.008 0.000 1.183 202 M CA -0.916 54.426 55.300 0.069 0.000 1.032 202 M CB 1.257 33.886 32.600 0.048 0.000 1.569 202 M HN -0.111 nan 8.290 nan 0.000 0.468 203 L N 1.487 122.709 121.223 -0.001 0.000 2.456 203 L HA 0.102 4.445 4.340 0.004 0.000 0.272 203 L C 0.321 177.145 176.870 -0.076 0.000 1.189 203 L CA 0.424 55.234 54.840 -0.049 0.000 0.846 203 L CB 0.080 42.115 42.059 -0.041 0.000 1.111 203 L HN 0.574 nan 8.230 nan 0.000 0.475 204 E N 1.115 121.240 120.200 -0.125 0.000 2.256 204 E HA 0.102 4.455 4.350 0.004 0.000 0.268 204 E C -0.081 176.423 176.600 -0.160 0.000 0.877 204 E CA -0.361 55.964 56.400 -0.125 0.000 0.757 204 E CB 2.048 31.670 29.700 -0.130 0.000 1.183 204 E HN 0.682 nan 8.360 nan 0.000 0.418 205 E N 2.222 122.342 120.200 -0.133 0.000 2.190 205 E HA -0.065 4.288 4.350 0.004 0.000 0.191 205 E C 0.181 176.709 176.600 -0.119 0.000 0.978 205 E CA 0.372 56.684 56.400 -0.148 0.000 0.839 205 E CB 0.120 29.737 29.700 -0.139 0.000 0.787 205 E HN 0.184 nan 8.360 nan 0.000 0.473 206 N N 0.564 119.211 118.700 -0.089 0.000 2.602 206 N HA 0.090 4.832 4.740 0.004 0.000 0.238 206 N C 0.052 175.507 175.510 -0.092 0.000 1.084 206 N CA -0.101 52.910 53.050 -0.065 0.000 0.952 206 N CB 1.440 39.906 38.487 -0.035 0.000 1.244 206 N HN -0.021 nan 8.380 nan 0.000 0.512 207 V N 2.091 121.934 119.914 -0.119 0.000 2.500 207 V HA 0.086 4.209 4.120 0.004 0.000 0.243 207 V C 0.414 176.434 176.094 -0.123 0.000 1.039 207 V CA 0.787 62.991 62.300 -0.160 0.000 1.053 207 V CB 0.360 32.042 31.823 -0.234 0.000 0.695 207 V HN 0.319 nan 8.190 nan 0.000 0.463 208 V N -0.111 119.751 119.914 -0.087 0.000 2.439 208 V HA 0.288 4.410 4.120 0.004 0.000 0.282 208 V C 1.052 177.120 176.094 -0.043 0.000 1.039 208 V CA 0.295 62.557 62.300 -0.063 0.000 0.913 208 V CB 1.389 33.185 31.823 -0.045 0.000 0.983 208 V HN 0.263 nan 8.190 nan 0.000 0.460 209 S N 2.414 118.087 115.700 -0.045 0.000 2.387 209 S HA 0.029 4.502 4.470 0.004 0.000 0.221 209 S C 0.809 175.395 174.600 -0.023 0.000 1.041 209 S CA 0.634 58.812 58.200 -0.036 0.000 0.959 209 S CB 0.333 63.500 63.200 -0.055 0.000 0.843 209 S HN 0.838 nan 8.310 nan 0.000 0.488 210 T N 3.369 117.910 114.554 -0.022 0.000 2.977 210 T HA 0.288 4.640 4.350 0.004 0.000 0.346 210 T C -0.800 173.900 174.700 -0.001 0.000 1.140 210 T CA -0.653 61.442 62.100 -0.008 0.000 1.040 210 T CB 1.042 69.906 68.868 -0.006 0.000 1.046 210 T HN -0.017 nan 8.240 nan 0.000 0.494 211 K N 3.874 124.276 120.400 0.004 0.000 2.451 211 K HA 0.174 4.496 4.320 0.004 0.000 0.280 211 K C -2.211 174.401 176.600 0.021 0.000 1.020 211 K CA -1.251 55.042 56.287 0.010 0.000 1.008 211 K CB 0.286 32.793 32.500 0.012 0.000 0.917 211 K HN 0.339 nan 8.250 nan 0.000 0.478 212 P HA 0.137 nan 4.420 nan 0.000 0.269 212 P C 0.322 177.648 177.300 0.042 0.000 1.215 212 P CA -0.139 62.982 63.100 0.035 0.000 0.780 212 P CB 0.804 32.511 31.700 0.012 0.000 0.898 213 R N 0.473 121.012 120.500 0.064 0.000 2.583 213 R HA 0.375 4.717 4.340 0.004 0.000 0.212 213 R C 0.836 177.096 176.300 -0.067 0.000 1.350 213 R CA -0.455 55.616 56.100 -0.048 0.000 0.985 213 R CB -0.464 29.720 30.300 -0.193 0.000 2.068 213 R HN 0.361 nan 8.270 nan 0.000 0.516 214 F N 0.891 120.508 119.950 -0.556 0.000 2.383 214 F HA 0.060 4.590 4.527 0.004 0.000 0.287 214 F C 0.499 176.186 175.800 -0.188 0.000 1.069 214 F CA 0.115 57.934 58.000 -0.301 0.000 1.402 214 F CB -0.498 38.404 39.000 -0.164 0.000 1.116 214 F HN 0.391 nan 8.300 nan 0.000 0.549 215 H N -1.067 118.093 119.070 0.150 0.000 3.214 215 H HA -0.079 4.480 4.556 0.004 0.000 0.291 215 H C 0.372 175.681 175.328 -0.032 0.000 0.926 215 H CA -0.067 56.032 56.048 0.085 0.000 1.409 215 H CB -0.888 28.913 29.762 0.065 0.000 1.406 215 H HN 0.132 nan 8.280 nan 0.000 0.561 216 F N 1.634 121.629 119.950 0.075 0.000 2.582 216 F HA 0.154 4.683 4.527 0.004 0.000 0.290 216 F C 1.810 177.621 175.800 0.018 0.000 1.115 216 F CA 0.156 58.162 58.000 0.010 0.000 1.445 216 F CB 0.117 39.076 39.000 -0.068 0.000 1.126 216 F HN 0.430 nan 8.300 nan 0.000 0.574 217 I N -0.226 120.458 120.570 0.190 0.000 2.353 217 I HA -0.189 3.983 4.170 0.004 0.000 0.248 217 I C 2.560 178.703 176.117 0.044 0.000 1.119 217 I CA 1.126 62.487 61.300 0.103 0.000 1.417 217 I CB -0.798 37.248 38.000 0.077 0.000 1.078 217 I HN 0.053 nan 8.210 nan 0.000 0.421 218 A N 0.724 123.553 122.820 0.015 0.000 1.917 218 A HA -0.285 4.037 4.320 0.004 0.000 0.219 218 A C 1.945 179.491 177.584 -0.062 0.000 1.182 218 A CA 2.394 54.392 52.037 -0.065 0.000 0.633 218 A CB -0.790 18.086 19.000 -0.207 0.000 0.819 218 A HN 0.370 nan 8.150 nan 0.000 0.448 219 D N 0.299 120.669 120.400 -0.051 0.000 2.123 219 D HA -0.137 4.505 4.640 0.004 0.000 0.196 219 D C 1.693 177.982 176.300 -0.018 0.000 0.992 219 D CA 1.470 55.443 54.000 -0.045 0.000 0.833 219 D CB -0.241 40.519 40.800 -0.065 0.000 0.954 219 D HN 0.510 nan 8.370 nan 0.000 0.455 220 K N 0.887 121.289 120.400 0.004 0.000 2.585 220 K HA -0.151 4.172 4.320 0.004 0.000 0.194 220 K C 1.767 178.366 176.600 -0.002 0.000 1.037 220 K CA 0.361 56.654 56.287 0.010 0.000 0.964 220 K CB -0.245 32.272 32.500 0.028 0.000 0.787 220 K HN 0.338 nan 8.250 nan 0.000 0.488 221 Q N 1.196 120.988 119.800 -0.013 0.000 2.224 221 Q HA -0.048 4.295 4.340 0.004 0.000 0.203 221 Q C 0.077 176.066 176.000 -0.019 0.000 0.970 221 Q CA 0.881 56.672 55.803 -0.019 0.000 0.865 221 Q CB 0.292 29.012 28.738 -0.030 0.000 0.922 221 Q HN 0.178 nan 8.270 nan 0.000 0.445 222 N N 0.455 119.145 118.700 -0.016 0.000 2.417 222 N HA 0.078 4.820 4.740 0.004 0.000 0.300 222 N C -0.614 174.893 175.510 -0.005 0.000 1.102 222 N CA -0.329 52.714 53.050 -0.013 0.000 0.886 222 N CB 1.624 40.102 38.487 -0.015 0.000 1.203 222 N HN 0.122 nan 8.380 nan 0.000 0.496 223 D N 0.702 121.101 120.400 -0.000 0.000 2.216 223 D HA 0.108 4.750 4.640 0.004 0.000 0.208 223 D C 0.331 176.636 176.300 0.008 0.000 0.960 223 D CA 0.790 54.794 54.000 0.006 0.000 0.861 223 D CB 0.680 41.486 40.800 0.010 0.000 0.985 223 D HN 0.405 nan 8.370 nan 0.000 0.493 224 I N 1.152 121.727 120.570 0.008 0.000 2.365 224 I HA 0.052 4.225 4.170 0.004 0.000 0.291 224 I C 0.217 176.334 176.117 -0.001 0.000 1.004 224 I CA 0.195 61.498 61.300 0.004 0.000 1.311 224 I CB 1.456 39.457 38.000 0.001 0.000 1.401 224 I HN -0.173 nan 8.210 nan 0.000 0.491 225 S N 2.877 118.579 115.700 0.004 0.000 2.671 225 S HA 0.614 5.087 4.470 0.004 0.000 0.277 225 S C -0.806 173.805 174.600 0.019 0.000 1.165 225 S CA -0.985 57.217 58.200 0.004 0.000 0.822 225 S CB 1.566 64.766 63.200 0.001 0.000 1.150 225 S HN 0.353 nan 8.310 nan 0.000 0.479 226 S N 0.430 116.141 115.700 0.017 0.000 2.462 226 S HA 0.605 5.078 4.470 0.004 0.000 0.294 226 S C -0.696 173.936 174.600 0.054 0.000 1.144 226 S CA -0.596 57.625 58.200 0.035 0.000 1.088 226 S CB 0.132 63.336 63.200 0.008 0.000 1.009 226 S HN 0.525 nan 8.310 nan 0.000 0.484 227 I N 3.364 124.002 120.570 0.115 0.000 2.355 227 I HA 0.338 4.511 4.170 0.004 0.000 0.288 227 I C -0.824 175.386 176.117 0.156 0.000 0.999 227 I CA -0.589 60.792 61.300 0.136 0.000 1.163 227 I CB 1.514 39.626 38.000 0.186 0.000 1.316 227 I HN 0.248 nan 8.210 nan 0.000 0.454 228 V N 7.514 127.477 119.914 0.082 0.000 2.370 228 V HA 0.360 4.483 4.120 0.004 0.000 0.279 228 V C -0.004 176.122 176.094 0.053 0.000 1.029 228 V CA -0.663 61.663 62.300 0.045 0.000 0.870 228 V CB 1.771 33.599 31.823 0.009 0.000 0.984 228 V HN 0.353 nan 8.190 nan 0.000 0.451 229 V N 5.001 124.933 119.914 0.029 0.000 2.370 229 V HA 0.472 4.594 4.120 0.004 0.000 0.283 229 V C -0.126 175.944 176.094 -0.040 0.000 1.023 229 V CA -0.598 61.699 62.300 -0.004 0.000 0.857 229 V CB 1.606 33.379 31.823 -0.084 0.000 0.985 229 V HN 0.836 nan 8.190 nan 0.000 0.443 230 E N 4.990 125.197 120.200 0.012 0.000 2.145 230 E HA 0.480 4.833 4.350 0.004 0.000 0.262 230 E C -1.449 175.187 176.600 0.060 0.000 0.883 230 E CA -0.796 55.629 56.400 0.043 0.000 0.748 230 E CB 2.550 32.298 29.700 0.081 0.000 1.140 230 E HN 0.303 nan 8.360 nan 0.000 0.417 231 L N 2.398 123.633 121.223 0.020 0.000 2.322 231 L HA 0.249 4.591 4.340 0.004 0.000 0.281 231 L C 0.743 177.667 176.870 0.090 0.000 1.014 231 L CA -0.114 54.690 54.840 -0.061 0.000 0.815 231 L CB 1.314 43.133 42.059 -0.401 0.000 1.247 231 L HN 0.364 nan 8.230 nan 0.000 0.421 232 D N 1.883 122.409 120.400 0.210 0.000 2.463 232 D HA 0.099 4.741 4.640 0.004 0.000 0.224 232 D C -0.983 175.557 176.300 0.399 0.000 1.174 232 D CA 0.288 54.498 54.000 0.351 0.000 0.829 232 D CB 0.122 41.090 40.800 0.280 0.000 0.993 232 D HN 0.381 nan 8.370 nan 0.000 0.497 233 Y N -1.415 118.908 120.300 0.038 0.000 2.545 233 Y HA 0.699 5.251 4.550 0.003 0.000 0.348 233 Y C -2.908 172.592 175.900 -0.666 0.000 1.002 233 Y CA -3.253 54.612 58.100 -0.391 0.000 1.039 233 Y CB 0.513 38.843 38.460 -0.217 0.000 1.271 233 Y HN -0.265 nan 8.280 nan 0.000 0.467 234 P HA 0.332 nan 4.420 nan 0.000 0.277 234 P C -0.673 176.434 177.300 -0.321 0.000 1.240 234 P CA -0.288 62.163 63.100 -1.083 0.000 0.798 234 P CB 2.268 33.130 31.700 -1.398 0.000 0.979 235 V N -1.805 118.036 119.914 -0.121 0.000 3.113 235 V HA 0.531 4.654 4.120 0.004 0.000 0.316 235 V C -0.258 175.870 176.094 0.057 0.000 1.125 235 V CA -1.249 61.068 62.300 0.029 0.000 1.026 235 V CB 1.353 33.228 31.823 0.086 0.000 1.080 235 V HN 0.515 nan 8.190 nan 0.000 0.444 236 D N 0.116 120.557 120.400 0.069 0.000 2.351 236 D HA 0.222 4.865 4.640 0.004 0.000 0.251 236 D C 0.869 177.223 176.300 0.091 0.000 1.137 236 D CA -0.038 54.006 54.000 0.074 0.000 0.879 236 D CB 1.388 42.220 40.800 0.053 0.000 1.181 236 D HN 0.665 nan 8.370 nan 0.000 0.448 237 I N 2.960 123.602 120.570 0.121 0.000 2.208 237 I HA -0.252 3.920 4.170 0.004 0.000 0.245 237 I C 1.789 177.950 176.117 0.073 0.000 1.097 237 I CA 1.360 62.734 61.300 0.123 0.000 1.363 237 I CB 0.037 38.151 38.000 0.190 0.000 1.051 237 I HN 0.447 nan 8.210 nan 0.000 0.413 238 S N 0.083 115.820 115.700 0.063 0.000 2.387 238 S HA -0.139 4.333 4.470 0.004 0.000 0.226 238 S C 1.807 176.413 174.600 0.010 0.000 1.026 238 S CA 1.080 59.301 58.200 0.035 0.000 0.972 238 S CB -0.287 62.934 63.200 0.035 0.000 0.814 238 S HN 0.502 nan 8.310 nan 0.000 0.477 239 E N 0.457 120.666 120.200 0.015 0.000 2.058 239 E HA -0.139 4.213 4.350 0.004 0.000 0.194 239 E C 2.100 178.683 176.600 -0.029 0.000 0.997 239 E CA 1.269 57.666 56.400 -0.005 0.000 0.801 239 E CB -0.284 29.424 29.700 0.013 0.000 0.746 239 E HN 0.251 nan 8.360 nan 0.000 0.450 240 V N 0.703 120.618 119.914 0.001 0.000 2.515 240 V HA -0.203 3.919 4.120 0.004 0.000 0.250 240 V C 2.023 178.078 176.094 -0.065 0.000 1.058 240 V CA 1.783 64.076 62.300 -0.012 0.000 1.064 240 V CB -0.120 31.751 31.823 0.079 0.000 0.675 240 V HN 0.198 nan 8.190 nan 0.000 0.461 241 S N 0.452 116.124 115.700 -0.046 0.000 2.359 241 S HA -0.250 4.223 4.470 0.004 0.000 0.224 241 S C 1.992 176.532 174.600 -0.101 0.000 1.035 241 S CA 1.936 60.093 58.200 -0.072 0.000 1.018 241 S CB -0.487 62.696 63.200 -0.028 0.000 0.876 241 S HN 0.682 nan 8.310 nan 0.000 0.448 242 R N 1.816 122.266 120.500 -0.083 0.000 2.083 242 R HA -0.052 4.290 4.340 0.004 0.000 0.237 242 R C 1.915 178.120 176.300 -0.159 0.000 1.137 242 R CA 1.703 57.743 56.100 -0.099 0.000 0.951 242 R CB -1.204 29.050 30.300 -0.076 0.000 0.851 242 R HN 0.248 nan 8.270 nan 0.000 0.434 243 V N 0.729 120.523 119.914 -0.200 0.000 2.295 243 V HA -0.266 3.856 4.120 0.004 0.000 0.246 243 V C 2.441 178.319 176.094 -0.359 0.000 1.049 243 V CA 2.056 64.165 62.300 -0.319 0.000 1.024 243 V CB -0.457 31.096 31.823 -0.450 0.000 0.648 243 V HN 0.358 nan 8.190 nan 0.000 0.447 244 M N -0.661 118.750 119.600 -0.315 0.000 2.132 244 M HA -0.167 4.316 4.480 0.004 0.000 0.263 244 M C 2.219 178.318 176.300 -0.334 0.000 1.065 244 M CA 1.613 56.714 55.300 -0.332 0.000 1.122 244 M CB -1.090 31.301 32.600 -0.347 0.000 1.365 244 M HN 0.473 nan 8.290 nan 0.000 0.411 245 E N 0.256 120.295 120.200 -0.268 0.000 2.110 245 E HA -0.202 4.150 4.350 0.004 0.000 0.193 245 E C 1.573 178.064 176.600 -0.182 0.000 0.988 245 E CA 1.027 57.295 56.400 -0.220 0.000 0.804 245 E CB 0.177 29.802 29.700 -0.125 0.000 0.745 245 E HN 0.458 nan 8.360 nan 0.000 0.458 246 N N 0.952 119.541 118.700 -0.185 0.000 2.135 246 N HA -0.151 4.592 4.740 0.004 0.000 0.186 246 N C 1.998 177.392 175.510 -0.194 0.000 1.027 246 N CA 0.668 53.620 53.050 -0.163 0.000 0.849 246 N CB -0.504 37.885 38.487 -0.164 0.000 1.002 246 N HN 0.237 nan 8.380 nan 0.000 0.425 247 L N 0.767 121.833 121.223 -0.263 0.000 2.017 247 L HA -0.098 4.244 4.340 0.004 0.000 0.208 247 L C 1.803 178.506 176.870 -0.278 0.000 1.073 247 L CA 1.124 55.783 54.840 -0.302 0.000 0.745 247 L CB -0.190 41.626 42.059 -0.404 0.000 0.894 247 L HN 0.076 nan 8.230 nan 0.000 0.432 248 L N -0.189 120.858 121.223 -0.294 0.000 2.131 248 L HA -0.235 4.108 4.340 0.004 0.000 0.210 248 L C 2.562 179.360 176.870 -0.121 0.000 1.092 248 L CA 1.638 56.328 54.840 -0.250 0.000 0.759 248 L CB -1.082 40.787 42.059 -0.318 0.000 0.903 248 L HN 0.431 nan 8.230 nan 0.000 0.435 249 L N -0.136 121.023 121.223 -0.108 0.000 2.056 249 L HA -0.209 4.133 4.340 0.004 0.000 0.207 249 L C 2.580 179.416 176.870 -0.056 0.000 1.078 249 L CA 1.285 56.091 54.840 -0.055 0.000 0.749 249 L CB -0.025 42.001 42.059 -0.055 0.000 0.901 249 L HN 0.161 nan 8.230 nan 0.000 0.433 250 E N -0.589 119.559 120.200 -0.087 0.000 2.107 250 E HA -0.100 4.252 4.350 0.004 0.000 0.191 250 E C 1.105 177.664 176.600 -0.068 0.000 0.982 250 E CA 1.260 57.614 56.400 -0.077 0.000 0.809 250 E CB 0.149 29.792 29.700 -0.095 0.000 0.756 250 E HN 0.335 nan 8.360 nan 0.000 0.459 251 S N -0.067 115.580 115.700 -0.087 0.000 2.581 251 S HA 0.445 4.918 4.470 0.004 0.000 0.245 251 S C 0.868 175.447 174.600 -0.035 0.000 1.115 251 S CA 0.082 58.243 58.200 -0.066 0.000 1.093 251 S CB 1.006 64.150 63.200 -0.093 0.000 0.853 251 S HN 0.404 nan 8.310 nan 0.000 0.479 252 A N 2.127 124.940 122.820 -0.013 0.000 1.877 252 A HA -0.118 4.205 4.320 0.004 0.000 0.216 252 A C 1.539 179.160 177.584 0.062 0.000 1.186 252 A CA 1.353 53.409 52.037 0.031 0.000 0.620 252 A CB -0.277 18.751 19.000 0.046 0.000 0.822 252 A HN 0.387 nan 8.150 nan 0.000 0.443 253 D N -0.723 119.706 120.400 0.049 0.000 2.336 253 D HA 0.059 4.702 4.640 0.004 0.000 0.229 253 D C 1.228 177.563 176.300 0.059 0.000 1.061 253 D CA 0.503 54.541 54.000 0.063 0.000 0.875 253 D CB 0.174 41.005 40.800 0.051 0.000 0.904 253 D HN 0.577 nan 8.370 nan 0.000 0.525 254 K N -0.390 120.036 120.400 0.043 0.000 2.365 254 K HA 0.182 4.504 4.320 0.004 0.000 0.195 254 K C 0.788 177.411 176.600 0.039 0.000 1.079 254 K CA -0.086 56.221 56.287 0.033 0.000 0.979 254 K CB 1.078 33.583 32.500 0.009 0.000 0.929 254 K HN -0.009 nan 8.250 nan 0.000 0.523 255 L N 1.908 123.167 121.223 0.061 0.000 2.397 255 L HA 0.123 4.466 4.340 0.004 0.000 0.271 255 L C 1.126 178.057 176.870 0.102 0.000 1.148 255 L CA -0.156 54.748 54.840 0.106 0.000 0.825 255 L CB 0.726 42.864 42.059 0.133 0.000 1.117 255 L HN 0.061 nan 8.230 nan 0.000 0.456 256 L N 1.668 122.891 121.223 0.000 0.000 2.453 256 L HA 0.331 4.674 4.340 0.004 0.000 0.190 256 L C 0.535 177.328 176.870 -0.129 0.000 1.093 256 L CA 0.078 54.735 54.840 -0.304 0.000 0.834 256 L CB 0.094 41.661 42.059 -0.819 0.000 1.090 256 L HN 0.526 nan 8.230 nan 0.000 0.489 257 R N -0.586 119.885 120.500 -0.048 0.000 2.698 257 R HA 0.543 4.886 4.340 0.004 0.000 0.275 257 R C -1.953 174.421 176.300 0.123 0.000 1.001 257 R CA -0.630 55.428 56.100 -0.070 0.000 0.896 257 R CB 2.495 32.695 30.300 -0.166 0.000 1.218 257 R HN -0.001 nan 8.270 nan 0.000 0.462 258 Y N -1.345 118.948 120.300 -0.011 0.000 2.521 258 Y HA 0.602 5.154 4.550 0.004 0.000 0.332 258 Y C -1.325 174.536 175.900 -0.066 0.000 1.121 258 Y CA -1.212 56.863 58.100 -0.043 0.000 1.037 258 Y CB 1.665 40.194 38.460 0.116 0.000 1.330 258 Y HN 0.267 nan 8.280 nan 0.000 0.452 259 K N 1.411 121.720 120.400 -0.152 0.000 2.527 259 K HA 0.819 5.142 4.320 0.004 0.000 0.260 259 K C -1.043 175.000 176.600 -0.929 0.000 0.937 259 K CA -1.057 54.962 56.287 -0.447 0.000 0.826 259 K CB 3.174 35.455 32.500 -0.366 0.000 1.359 259 K HN 1.109 nan 8.250 nan 0.000 0.434 260 G N 0.911 108.661 108.800 -1.750 0.000 2.692 260 G HA2 0.624 4.586 3.960 0.004 0.000 0.291 260 G HA3 0.624 4.586 3.960 0.004 0.000 0.291 260 G C -1.781 172.598 174.900 -0.868 0.000 1.423 260 G CA -0.691 43.534 45.100 -1.460 0.000 0.843 260 G HN 0.457 nan 8.290 nan 0.000 0.486 261 M N 1.562 120.899 119.600 -0.438 0.000 2.190 261 M HA 0.669 5.151 4.480 0.004 0.000 0.312 261 M C -1.688 174.576 176.300 -0.060 0.000 0.990 261 M CA -0.721 54.436 55.300 -0.237 0.000 0.927 261 M CB 1.379 33.840 32.600 -0.232 0.000 1.571 261 M HN 0.354 nan 8.290 nan 0.000 0.427 262 L N 4.091 125.358 121.223 0.072 0.000 2.346 262 L HA 0.514 4.857 4.340 0.004 0.000 0.274 262 L C -1.307 175.844 176.870 0.467 0.000 1.007 262 L CA -0.652 54.326 54.840 0.229 0.000 0.818 262 L CB 1.761 43.962 42.059 0.236 0.000 1.284 262 L HN 0.723 nan 8.230 nan 0.000 0.424 263 W N 5.430 126.924 121.300 0.323 0.000 2.357 263 W HA 0.406 5.069 4.660 0.005 0.000 0.317 263 W C -1.016 175.676 176.519 0.288 0.000 1.101 263 W CA -0.974 56.632 57.345 0.434 0.000 1.380 263 W CB 0.354 29.880 29.460 0.111 0.000 1.266 263 W HN 0.130 nan 8.180 nan 0.000 0.419 264 I N 5.257 126.220 120.570 0.656 0.000 2.488 264 I HA 0.031 4.204 4.170 0.004 0.000 0.299 264 I C 0.428 176.721 176.117 0.293 0.000 0.984 264 I CA -0.945 60.593 61.300 0.398 0.000 1.250 264 I CB 0.927 39.222 38.000 0.492 0.000 1.389 264 I HN 0.256 nan 8.210 nan 0.000 0.488 265 D N 4.177 124.656 120.400 0.133 0.000 2.426 265 D HA 0.235 4.878 4.640 0.004 0.000 0.261 265 D C 1.107 177.491 176.300 0.140 0.000 1.245 265 D CA 1.245 55.288 54.000 0.072 0.000 0.917 265 D CB 0.359 41.182 40.800 0.040 0.000 1.123 265 D HN 0.847 nan 8.370 nan 0.000 0.508 266 G N 3.370 112.260 108.800 0.149 0.000 2.137 266 G HA2 -0.208 3.755 3.960 0.004 0.000 0.237 266 G HA3 -0.208 3.755 3.960 0.004 0.000 0.237 266 G C -0.122 174.856 174.900 0.130 0.000 1.002 266 G CA -0.102 45.075 45.100 0.127 0.000 0.702 266 G HN 0.534 nan 8.290 nan 0.000 0.515 267 E N -0.437 119.892 120.200 0.215 0.000 2.263 267 E HA 0.295 4.647 4.350 0.004 0.000 0.268 267 E C -2.147 174.647 176.600 0.322 0.000 0.884 267 E CA -1.624 54.870 56.400 0.157 0.000 0.766 267 E CB 2.718 32.457 29.700 0.065 0.000 1.196 267 E HN 0.125 nan 8.360 nan 0.000 0.416 268 P HA 0.063 nan 4.420 nan 0.000 0.249 268 P C -0.246 177.231 177.300 0.294 0.000 1.229 268 P CA 0.132 63.423 63.100 0.318 0.000 0.788 268 P CB 0.511 32.303 31.700 0.153 0.000 1.072 269 N N 1.073 119.869 118.700 0.160 0.000 2.342 269 N HA 0.178 4.920 4.740 0.004 0.000 0.293 269 N C 0.068 175.602 175.510 0.040 0.000 1.026 269 N CA -0.643 52.407 53.050 -0.001 0.000 0.857 269 N CB 1.659 40.151 38.487 0.008 0.000 1.256 269 N HN 0.091 nan 8.380 nan 0.000 0.484 270 R N 1.755 122.015 120.500 -0.400 0.000 2.641 270 R HA 0.354 4.696 4.340 0.004 0.000 0.269 270 R C -0.602 175.705 176.300 0.012 0.000 1.074 270 R CA -0.333 55.532 56.100 -0.391 0.000 1.133 270 R CB 0.786 30.514 30.300 -0.953 0.000 1.029 270 R HN 0.374 nan 8.270 nan 0.000 0.488 271 L N 4.670 125.905 121.223 0.020 0.000 2.287 271 L HA 0.413 4.756 4.340 0.004 0.000 0.287 271 L C -1.056 175.747 176.870 -0.111 0.000 1.022 271 L CA -0.876 53.877 54.840 -0.145 0.000 0.814 271 L CB 1.273 43.174 42.059 -0.263 0.000 1.217 271 L HN 0.675 nan 8.230 nan 0.000 0.420 272 L N 5.459 126.603 121.223 -0.132 0.000 2.334 272 L HA 0.572 4.915 4.340 0.004 0.000 0.276 272 L C -0.697 176.153 176.870 -0.033 0.000 1.014 272 L CA -0.770 53.985 54.840 -0.142 0.000 0.815 272 L CB 1.759 43.728 42.059 -0.150 0.000 1.268 272 L HN 0.494 nan 8.230 nan 0.000 0.428 273 F N 0.539 120.446 119.950 -0.073 0.000 2.599 273 F HA 0.757 5.287 4.527 0.006 0.000 0.311 273 F C -0.832 174.949 175.800 -0.033 0.000 1.076 273 F CA -0.789 57.195 58.000 -0.027 0.000 0.937 273 F CB 1.664 40.674 39.000 0.017 0.000 1.282 273 F HN 0.569 nan 8.300 nan 0.000 0.460 274 Q N 1.740 121.686 119.800 0.244 0.000 2.377 274 Q HA 0.812 5.155 4.340 0.004 0.000 0.279 274 Q C -1.644 174.371 176.000 0.025 0.000 1.049 274 Q CA -1.085 54.755 55.803 0.063 0.000 0.825 274 Q CB 2.494 31.190 28.738 -0.071 0.000 1.401 274 Q HN 1.389 nan 8.270 nan 0.000 0.404 275 G N 0.320 108.871 108.800 -0.415 0.000 2.677 275 G HA2 0.575 4.537 3.960 0.004 0.000 0.291 275 G HA3 0.575 4.537 3.960 0.004 0.000 0.291 275 G C -1.708 172.626 174.900 -0.943 0.000 1.435 275 G CA -0.618 44.062 45.100 -0.699 0.000 0.826 275 G HN 0.485 nan 8.290 nan 0.000 0.491 276 V N 1.751 121.418 119.914 -0.411 0.000 2.524 276 V HA 0.406 4.529 4.120 0.004 0.000 0.297 276 V C 0.645 176.800 176.094 0.102 0.000 1.035 276 V CA -0.383 61.840 62.300 -0.129 0.000 0.867 276 V CB 0.417 32.224 31.823 -0.026 0.000 1.004 276 V HN 1.117 nan 8.190 nan 0.000 0.426 277 Q N 2.751 122.722 119.800 0.284 0.000 2.146 277 Q HA -0.338 4.005 4.340 0.004 0.000 0.412 277 Q C 1.293 177.510 176.000 0.361 0.000 0.668 277 Q CA 2.374 58.362 55.803 0.308 0.000 0.931 277 Q CB -0.540 28.325 28.738 0.212 0.000 2.824 277 Q HN 0.708 nan 8.270 nan 0.000 0.873 278 R N 0.566 121.202 120.500 0.227 0.000 2.297 278 R HA 0.176 4.518 4.340 0.004 0.000 0.197 278 R C 0.345 176.752 176.300 0.178 0.000 0.943 278 R CA 0.168 56.406 56.100 0.230 0.000 1.038 278 R CB 0.033 30.407 30.300 0.123 0.000 0.957 278 R HN 0.332 nan 8.270 nan 0.000 0.484 279 L N 0.688 121.961 121.223 0.084 0.000 2.287 279 L HA 0.361 4.704 4.340 0.004 0.000 0.287 279 L C -1.085 175.771 176.870 -0.022 0.000 1.022 279 L CA -0.726 54.033 54.840 -0.134 0.000 0.814 279 L CB 0.720 42.650 42.059 -0.215 0.000 1.217 279 L HN -0.040 nan 8.230 nan 0.000 0.420 280 Y N 1.802 122.151 120.300 0.081 0.000 2.638 280 Y HA 0.940 5.492 4.550 0.003 0.000 0.339 280 Y C -0.403 175.563 175.900 0.110 0.000 1.084 280 Y CA -0.624 57.543 58.100 0.112 0.000 1.068 280 Y CB 1.262 39.862 38.460 0.235 0.000 1.294 280 Y HN 0.677 nan 8.280 nan 0.000 0.480 281 S N 0.227 116.122 115.700 0.325 0.000 2.656 281 S HA 0.992 5.464 4.470 0.004 0.000 0.273 281 S C -1.249 173.491 174.600 0.233 0.000 1.168 281 S CA -0.440 57.901 58.200 0.234 0.000 0.817 281 S CB 1.695 64.994 63.200 0.165 0.000 1.146 281 S HN 1.734 nan 8.310 nan 0.000 0.475 282 A N 0.218 123.125 122.820 0.145 0.000 2.606 282 A HA 0.893 5.216 4.320 0.004 0.000 0.293 282 A C -1.945 175.633 177.584 -0.011 0.000 1.082 282 A CA -0.431 51.653 52.037 0.078 0.000 0.685 282 A CB 1.839 20.864 19.000 0.042 0.000 1.284 282 A HN 0.861 nan 8.150 nan 0.000 0.408 283 D N -0.838 119.510 120.400 -0.086 0.000 2.706 283 D HA 0.431 5.073 4.640 0.004 0.000 0.225 283 D C -1.656 174.550 176.300 -0.157 0.000 1.241 283 D CA -0.162 53.781 54.000 -0.094 0.000 0.784 283 D CB 0.886 41.695 40.800 0.015 0.000 1.521 283 D HN 0.458 nan 8.370 nan 0.000 0.461 284 W N 1.508 122.827 121.300 0.031 0.000 2.216 284 W HA 0.353 5.014 4.660 0.002 0.000 0.326 284 W C 0.830 177.329 176.519 -0.033 0.000 1.319 284 W CA 0.078 57.424 57.345 0.002 0.000 1.213 284 W CB 0.558 30.025 29.460 0.011 0.000 1.171 284 W HN 0.336 nan 8.180 nan 0.000 0.557 285 D N 0.331 120.823 120.400 0.152 0.000 2.898 285 D HA 0.328 4.970 4.640 0.004 0.000 0.266 285 D C -0.422 175.856 176.300 -0.036 0.000 1.173 285 D CA -0.907 53.106 54.000 0.022 0.000 1.078 285 D CB 0.827 41.594 40.800 -0.055 0.000 1.326 285 D HN 0.337 nan 8.370 nan 0.000 0.622 286 R N 0.089 120.530 120.500 -0.098 0.000 2.643 286 R HA 0.310 4.653 4.340 0.004 0.000 0.270 286 R C -2.382 173.804 176.300 -0.189 0.000 1.061 286 R CA -0.991 55.044 56.100 -0.109 0.000 1.107 286 R CB 0.016 30.263 30.300 -0.088 0.000 0.999 286 R HN 0.118 nan 8.270 nan 0.000 0.460 287 P HA -0.143 nan 4.420 nan 0.000 0.261 287 P C -0.341 176.909 177.300 -0.083 0.000 1.165 287 P CA 0.383 63.430 63.100 -0.088 0.000 0.759 287 P CB 0.207 31.898 31.700 -0.016 0.000 0.772 288 W N 3.176 124.470 121.300 -0.010 0.000 2.468 288 W HA -0.132 4.530 4.660 0.003 0.000 0.262 288 W C 2.065 178.556 176.519 -0.046 0.000 1.241 288 W CA 1.107 58.421 57.345 -0.052 0.000 1.232 288 W CB -0.704 28.694 29.460 -0.104 0.000 1.124 288 W HN 0.620 nan 8.180 nan 0.000 0.597 289 G N 1.951 110.851 108.800 0.166 0.000 2.678 289 G HA2 -0.511 3.451 3.960 0.004 0.000 0.362 289 G HA3 -0.511 3.451 3.960 0.004 0.000 0.362 289 G C 0.498 175.452 174.900 0.089 0.000 1.169 289 G CA 1.834 46.993 45.100 0.097 0.000 0.933 289 G HN 0.335 nan 8.290 nan 0.000 0.587 290 D N 1.977 122.416 120.400 0.066 0.000 2.360 290 D HA 0.241 4.883 4.640 0.004 0.000 0.210 290 D C 0.921 177.235 176.300 0.024 0.000 1.047 290 D CA 0.782 54.803 54.000 0.035 0.000 0.854 290 D CB 0.005 40.819 40.800 0.022 0.000 0.936 290 D HN 0.812 nan 8.370 nan 0.000 0.514 291 E N 1.214 121.454 120.200 0.067 0.000 2.366 291 E HA 0.151 4.504 4.350 0.004 0.000 0.266 291 E C -0.117 176.436 176.600 -0.078 0.000 1.051 291 E CA -0.548 55.881 56.400 0.049 0.000 0.884 291 E CB 1.141 30.941 29.700 0.166 0.000 1.006 291 E HN -0.057 nan 8.360 nan 0.000 0.417 292 K N 2.924 123.227 120.400 -0.162 0.000 2.430 292 K HA 0.049 4.371 4.320 0.004 0.000 0.280 292 K C -2.214 174.035 176.600 -0.584 0.000 1.063 292 K CA -1.180 54.904 56.287 -0.339 0.000 1.071 292 K CB 0.076 32.409 32.500 -0.277 0.000 0.899 292 K HN 0.295 nan 8.250 nan 0.000 0.473 293 P HA 0.078 nan 4.420 nan 0.000 0.275 293 P C -1.051 175.327 177.300 -1.537 0.000 1.228 293 P CA 0.076 61.619 63.100 -2.595 0.000 0.786 293 P CB 0.822 30.224 31.700 -3.830 0.000 0.927 294 H N -1.664 116.769 119.070 -1.062 0.000 2.904 294 H HA 0.488 5.047 4.556 0.004 0.000 0.290 294 H C -1.759 173.715 175.328 0.244 0.000 1.437 294 H CA -0.857 55.143 56.048 -0.081 0.000 1.147 294 H CB -0.011 29.719 29.762 -0.053 0.000 1.824 294 H HN 0.193 nan 8.280 nan 0.000 0.505 295 S N 0.169 115.920 115.700 0.085 0.000 2.521 295 S HA 0.628 5.100 4.470 0.004 0.000 0.295 295 S C -0.915 173.637 174.600 -0.080 0.000 1.098 295 S CA -0.497 57.697 58.200 -0.011 0.000 0.999 295 S CB 1.716 64.944 63.200 0.046 0.000 1.034 295 S HN 0.647 nan 8.310 nan 0.000 0.483 296 T N 3.783 118.248 114.554 -0.149 0.000 2.937 296 T HA 0.546 4.898 4.350 0.004 0.000 0.297 296 T C -0.818 173.754 174.700 -0.213 0.000 0.991 296 T CA -0.410 61.608 62.100 -0.137 0.000 0.990 296 T CB 0.766 69.563 68.868 -0.119 0.000 0.991 296 T HN 0.460 nan 8.240 nan 0.000 0.440 297 M N 2.716 122.184 119.600 -0.219 0.000 2.518 297 M HA 0.714 5.196 4.480 0.004 0.000 0.300 297 M C -1.170 174.921 176.300 -0.348 0.000 1.175 297 M CA -1.129 53.962 55.300 -0.348 0.000 0.890 297 M CB 2.888 35.315 32.600 -0.289 0.000 1.710 297 M HN 0.366 nan 8.290 nan 0.000 0.453 298 V N 3.085 122.712 119.914 -0.479 0.000 2.638 298 V HA 0.666 4.789 4.120 0.004 0.000 0.306 298 V C -2.012 173.822 176.094 -0.434 0.000 1.052 298 V CA -0.375 61.735 62.300 -0.316 0.000 0.885 298 V CB 1.823 33.538 31.823 -0.180 0.000 0.999 298 V HN 0.708 nan 8.190 nan 0.000 0.424 299 F N 6.709 126.706 119.950 0.079 0.000 2.477 299 F HA 0.635 5.165 4.527 0.004 0.000 0.335 299 F C 0.109 175.944 175.800 0.059 0.000 1.130 299 F CA -0.569 57.498 58.000 0.112 0.000 0.948 299 F CB 1.750 40.789 39.000 0.065 0.000 1.154 299 F HN 0.248 nan 8.300 nan 0.000 0.439 300 I N 2.908 123.602 120.570 0.207 0.000 2.378 300 I HA 0.818 4.990 4.170 0.004 0.000 0.291 300 I C 0.277 176.426 176.117 0.053 0.000 0.992 300 I CA -0.350 60.999 61.300 0.081 0.000 1.154 300 I CB 1.581 39.575 38.000 -0.009 0.000 1.315 300 I HN 0.751 nan 8.210 nan 0.000 0.448 301 G N 5.579 114.396 108.800 0.028 0.000 2.495 301 G HA2 0.557 4.520 3.960 0.004 0.000 0.294 301 G HA3 0.557 4.520 3.960 0.004 0.000 0.294 301 G C -1.414 173.489 174.900 0.006 0.000 1.397 301 G CA -0.800 44.307 45.100 0.011 0.000 0.790 301 G HN 0.466 nan 8.290 nan 0.000 0.486 302 I N -0.978 119.597 120.570 0.008 0.000 2.325 302 I HA 0.491 4.663 4.170 0.004 0.000 0.291 302 I C 0.401 176.523 176.117 0.009 0.000 1.019 302 I CA -0.535 60.772 61.300 0.013 0.000 1.302 302 I CB 1.576 39.589 38.000 0.023 0.000 1.401 302 I HN 0.327 nan 8.210 nan 0.000 0.485 303 Q N 3.575 123.379 119.800 0.007 0.000 2.475 303 Q HA -0.142 4.201 4.340 0.004 0.000 0.280 303 Q C -0.680 175.318 176.000 -0.004 0.000 1.234 303 Q CA 0.684 56.489 55.803 0.003 0.000 0.873 303 Q CB -1.369 27.371 28.738 0.004 0.000 1.256 303 Q HN 0.734 nan 8.270 nan 0.000 0.475 304 L N 1.572 122.793 121.223 -0.004 0.000 2.439 304 L HA 0.183 4.525 4.340 0.004 0.000 0.269 304 L C -1.109 175.747 176.870 -0.024 0.000 1.179 304 L CA -1.238 53.590 54.840 -0.020 0.000 0.828 304 L CB 0.170 42.220 42.059 -0.015 0.000 1.106 304 L HN -0.029 nan 8.230 nan 0.000 0.467 305 P HA 0.096 nan 4.420 nan 0.000 0.232 305 P C 0.176 177.452 177.300 -0.040 0.000 1.814 305 P CA -0.148 62.928 63.100 -0.040 0.000 1.085 305 P CB 0.673 32.340 31.700 -0.055 0.000 1.901 306 E N 2.367 122.559 120.200 -0.014 0.000 2.031 306 E HA -0.213 4.140 4.350 0.004 0.000 0.193 306 E C 1.443 178.053 176.600 0.016 0.000 0.994 306 E CA 1.054 57.456 56.400 0.003 0.000 0.800 306 E CB -0.009 29.709 29.700 0.029 0.000 0.752 306 E HN 0.358 nan 8.360 nan 0.000 0.447 307 E N 0.163 120.377 120.200 0.022 0.000 2.132 307 E HA -0.293 4.060 4.350 0.004 0.000 0.218 307 E C 1.995 178.599 176.600 0.007 0.000 1.058 307 E CA 2.279 58.692 56.400 0.022 0.000 0.882 307 E CB -0.149 29.559 29.700 0.012 0.000 0.774 307 E HN 0.460 nan 8.360 nan 0.000 0.467 308 E N 0.005 120.194 120.200 -0.019 0.000 2.106 308 E HA -0.152 4.200 4.350 0.004 0.000 0.192 308 E C 2.317 178.883 176.600 -0.056 0.000 0.984 308 E CA 0.840 57.215 56.400 -0.041 0.000 0.806 308 E CB -0.247 29.416 29.700 -0.061 0.000 0.750 308 E HN 0.332 nan 8.360 nan 0.000 0.458 309 I N 1.535 122.067 120.570 -0.064 0.000 2.163 309 I HA -0.290 3.883 4.170 0.004 0.000 0.243 309 I C 2.669 178.853 176.117 0.112 0.000 1.085 309 I CA 1.420 62.681 61.300 -0.066 0.000 1.347 309 I CB -0.277 37.632 38.000 -0.152 0.000 1.044 309 I HN 0.040 nan 8.210 nan 0.000 0.408 310 R N 0.849 121.428 120.500 0.131 0.000 2.066 310 R HA -0.094 4.249 4.340 0.004 0.000 0.232 310 R C 2.486 178.887 176.300 0.168 0.000 1.131 310 R CA 1.332 57.550 56.100 0.198 0.000 0.955 310 R CB -0.706 29.675 30.300 0.135 0.000 0.851 310 R HN 0.358 nan 8.270 nan 0.000 0.432 311 A N 2.071 124.940 122.820 0.083 0.000 1.881 311 A HA -0.275 4.048 4.320 0.004 0.000 0.219 311 A C 2.511 180.110 177.584 0.024 0.000 1.215 311 A CA 2.303 54.367 52.037 0.045 0.000 0.648 311 A CB -0.987 18.017 19.000 0.006 0.000 0.832 311 A HN 0.438 nan 8.150 nan 0.000 0.455 312 A N -1.591 121.202 122.820 -0.044 0.000 1.908 312 A HA -0.054 4.268 4.320 0.004 0.000 0.218 312 A C 1.991 179.486 177.584 -0.148 0.000 1.181 312 A CA 1.824 53.765 52.037 -0.160 0.000 0.627 312 A CB -0.762 18.046 19.000 -0.320 0.000 0.818 312 A HN 0.506 nan 8.150 nan 0.000 0.445 313 F N -0.101 119.868 119.950 0.031 0.000 2.206 313 F HA 0.048 4.579 4.527 0.006 0.000 0.298 313 F C 2.786 178.697 175.800 0.185 0.000 1.090 313 F CA 0.680 58.737 58.000 0.094 0.000 1.323 313 F CB -0.651 38.410 39.000 0.102 0.000 1.028 313 F HN 0.248 nan 8.300 nan 0.000 0.492 314 A N 0.207 123.225 122.820 0.331 0.000 1.927 314 A HA -0.168 4.154 4.320 0.004 0.000 0.220 314 A C 2.336 179.991 177.584 0.118 0.000 1.185 314 A CA 1.882 54.057 52.037 0.230 0.000 0.639 314 A CB -1.566 17.516 19.000 0.136 0.000 0.820 314 A HN 0.381 nan 8.150 nan 0.000 0.451 315 G N -1.167 107.681 108.800 0.080 0.000 3.327 315 G HA2 0.365 4.328 3.960 0.004 0.000 0.240 315 G HA3 0.365 4.328 3.960 0.004 0.000 0.240 315 G C 0.863 175.784 174.900 0.035 0.000 1.222 315 G CA -0.059 45.053 45.100 0.020 0.000 0.871 315 G HN 0.417 nan 8.290 nan 0.000 0.525 316 L N -0.644 120.657 121.223 0.129 0.000 2.567 316 L HA 0.247 4.589 4.340 0.004 0.000 0.225 316 L C 1.439 178.392 176.870 0.137 0.000 1.119 316 L CA -0.394 54.550 54.840 0.174 0.000 0.871 316 L CB -0.049 42.191 42.059 0.302 0.000 1.036 316 L HN 0.086 nan 8.230 nan 0.000 0.459 317 R N 2.059 122.509 120.500 -0.083 0.000 2.500 317 R HA -0.051 4.292 4.340 0.004 0.000 0.281 317 R C -0.041 176.174 176.300 -0.142 0.000 0.953 317 R CA 0.764 56.671 56.100 -0.321 0.000 1.108 317 R CB 0.286 30.345 30.300 -0.403 0.000 0.901 317 R HN 0.201 nan 8.270 nan 0.000 0.410 318 K N 0.000 120.321 120.400 -0.131 0.000 2.780 318 K HA 0.000 4.322 4.320 0.004 0.000 0.191 318 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 318 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543