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 3krp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKSS KELGKXXXXX XXXXXXTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 F N 2.657 122.622 119.950 0.025 0.000 2.529 2 F HA 0.614 5.139 4.527 -0.004 0.000 0.320 2 F C -0.831 175.020 175.800 0.084 0.000 1.118 2 F CA -0.604 57.407 58.000 0.019 0.000 0.915 2 F CB 1.113 40.102 39.000 -0.017 0.000 1.161 2 F HN 0.631 nan 8.300 nan 0.000 0.445 3 D N 6.218 126.230 120.400 -0.646 0.000 2.456 3 D HA 0.144 4.782 4.640 -0.004 0.000 0.219 3 D C 0.767 176.604 176.300 -0.771 0.000 1.126 3 D CA -0.364 53.268 54.000 -0.613 0.000 0.890 3 D CB 0.083 40.607 40.800 -0.460 0.000 1.025 3 D HN 0.387 nan 8.370 nan 0.000 0.511 4 F N 1.431 121.170 119.950 -0.352 0.000 2.084 4 F HA -0.011 4.514 4.527 -0.004 0.000 0.296 4 F C 1.585 177.332 175.800 -0.089 0.000 1.111 4 F CA 0.524 58.454 58.000 -0.117 0.000 1.224 4 F CB -0.788 38.256 39.000 0.073 0.000 0.991 4 F HN 0.146 nan 8.300 nan 0.000 0.471 5 D N 0.875 120.956 120.400 -0.531 0.000 2.172 5 D HA -0.122 4.516 4.640 -0.004 0.000 0.196 5 D C 2.443 178.600 176.300 -0.238 0.000 0.999 5 D CA 1.808 55.612 54.000 -0.327 0.000 0.856 5 D CB -0.617 39.935 40.800 -0.412 0.000 0.934 5 D HN 0.488 nan 8.370 nan 0.000 0.453 6 G N -0.443 108.186 108.800 -0.285 0.000 2.404 6 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.213 6 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.213 6 G C 1.429 176.250 174.900 -0.131 0.000 1.189 6 G CA 0.500 45.479 45.100 -0.202 0.000 0.796 6 G HN 0.316 nan 8.290 nan 0.000 0.532 7 Y N 1.162 121.307 120.300 -0.259 0.000 2.102 7 Y HA -0.236 4.312 4.550 -0.004 0.000 0.280 7 Y C 2.772 178.641 175.900 -0.052 0.000 1.178 7 Y CA 2.375 60.387 58.100 -0.146 0.000 1.146 7 Y CB -0.175 38.213 38.460 -0.120 0.000 0.968 7 Y HN 0.185 nan 8.280 nan 0.000 0.504 8 M N -1.181 118.429 119.600 0.017 0.000 2.200 8 M HA -0.116 4.362 4.480 -0.004 0.000 0.265 8 M C 2.071 178.297 176.300 -0.123 0.000 1.066 8 M CA 1.228 56.494 55.300 -0.058 0.000 1.127 8 M CB -0.323 32.297 32.600 0.032 0.000 1.379 8 M HN 0.365 nan 8.290 nan 0.000 0.420 9 L N 0.953 122.105 121.223 -0.119 0.000 2.131 9 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 9 L C 2.582 179.386 176.870 -0.110 0.000 1.092 9 L CA 1.848 56.624 54.840 -0.107 0.000 0.759 9 L CB -0.455 41.539 42.059 -0.108 0.000 0.903 9 L HN 0.286 nan 8.230 nan 0.000 0.435 10 R N -1.982 118.431 120.500 -0.145 0.000 2.140 10 R HA -0.006 4.332 4.340 -0.004 0.000 0.213 10 R C 1.915 178.118 176.300 -0.161 0.000 1.059 10 R CA 0.363 56.381 56.100 -0.137 0.000 1.000 10 R CB -0.403 29.816 30.300 -0.135 0.000 0.910 10 R HN 0.061 nan 8.270 nan 0.000 0.455 11 K N 1.363 121.614 120.400 -0.248 0.000 2.097 11 K HA 0.021 4.339 4.320 -0.004 0.000 0.206 11 K C 2.141 178.669 176.600 -0.121 0.000 1.049 11 K CA 1.586 57.730 56.287 -0.239 0.000 0.933 11 K CB -0.394 31.882 32.500 -0.374 0.000 0.717 11 K HN 0.327 nan 8.250 nan 0.000 0.442 12 A N 1.424 124.188 122.820 -0.094 0.000 1.898 12 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 12 A C 2.087 179.649 177.584 -0.036 0.000 1.181 12 A CA 1.617 53.629 52.037 -0.042 0.000 0.620 12 A CB -0.243 18.742 19.000 -0.025 0.000 0.819 12 A HN 0.106 nan 8.150 nan 0.000 0.442 13 K N -0.079 120.291 120.400 -0.050 0.000 2.026 13 K HA -0.062 4.256 4.320 -0.004 0.000 0.208 13 K C 2.405 178.986 176.600 -0.033 0.000 1.048 13 K CA 1.472 57.735 56.287 -0.039 0.000 0.929 13 K CB -0.698 31.775 32.500 -0.046 0.000 0.713 13 K HN 0.396 nan 8.250 nan 0.000 0.439 14 S N -0.209 115.464 115.700 -0.044 0.000 2.368 14 S HA -0.107 4.361 4.470 -0.004 0.000 0.225 14 S C 1.897 176.487 174.600 -0.017 0.000 1.030 14 S CA 1.260 59.440 58.200 -0.033 0.000 0.999 14 S CB -0.216 62.954 63.200 -0.049 0.000 0.844 14 S HN 0.072 nan 8.310 nan 0.000 0.459 15 V N 2.630 122.532 119.914 -0.020 0.000 2.453 15 V HA -0.092 4.026 4.120 -0.004 0.000 0.247 15 V C 2.237 178.335 176.094 0.005 0.000 1.048 15 V CA 1.635 63.934 62.300 -0.002 0.000 1.049 15 V CB -0.686 31.136 31.823 -0.002 0.000 0.672 15 V HN 0.499 nan 8.190 nan 0.000 0.457 16 N N 0.126 118.825 118.700 -0.001 0.000 2.244 16 N HA -0.160 4.578 4.740 -0.004 0.000 0.183 16 N C 1.817 177.328 175.510 0.001 0.000 1.016 16 N CA 1.223 54.274 53.050 0.001 0.000 0.866 16 N CB -0.161 38.324 38.487 -0.003 0.000 0.980 16 N HN 0.522 nan 8.380 nan 0.000 0.430 17 K N 1.040 121.440 120.400 -0.000 0.000 2.007 17 K HA 0.033 4.351 4.320 -0.004 0.000 0.206 17 K C 2.009 178.616 176.600 0.012 0.000 1.047 17 K CA 1.128 57.416 56.287 0.003 0.000 0.937 17 K CB -0.101 32.399 32.500 0.000 0.000 0.718 17 K HN 0.026 nan 8.250 nan 0.000 0.438 18 A N 1.344 124.176 122.820 0.021 0.000 1.908 18 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 18 A C 2.122 179.724 177.584 0.030 0.000 1.181 18 A CA 1.510 53.572 52.037 0.041 0.000 0.627 18 A CB -0.706 18.329 19.000 0.059 0.000 0.818 18 A HN 0.329 nan 8.150 nan 0.000 0.445 19 L N -0.967 120.266 121.223 0.016 0.000 1.976 19 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 19 L C 2.757 179.617 176.870 -0.017 0.000 1.071 19 L CA 1.625 56.463 54.840 -0.004 0.000 0.746 19 L CB -0.645 41.416 42.059 0.002 0.000 0.890 19 L HN 0.411 nan 8.230 nan 0.000 0.432 20 E N 0.680 120.874 120.200 -0.009 0.000 2.147 20 E HA -0.293 4.054 4.350 -0.004 0.000 0.199 20 E C 2.019 178.611 176.600 -0.012 0.000 1.005 20 E CA 1.890 58.283 56.400 -0.011 0.000 0.810 20 E CB 0.040 29.738 29.700 -0.005 0.000 0.736 20 E HN 0.477 nan 8.360 nan 0.000 0.460 21 A N 0.643 123.462 122.820 -0.001 0.000 1.930 21 A HA 0.139 4.457 4.320 -0.004 0.000 0.215 21 A C 2.391 179.978 177.584 0.006 0.000 1.176 21 A CA 1.546 53.588 52.037 0.009 0.000 0.632 21 A CB -0.503 18.514 19.000 0.028 0.000 0.819 21 A HN 0.323 nan 8.150 nan 0.000 0.445 22 A N -0.647 122.166 122.820 -0.011 0.000 2.019 22 A HA 0.202 4.520 4.320 -0.004 0.000 0.219 22 A C 0.806 178.331 177.584 -0.098 0.000 1.164 22 A CA 1.405 53.419 52.037 -0.039 0.000 0.644 22 A CB -0.332 18.541 19.000 -0.213 0.000 0.805 22 A HN 0.495 nan 8.150 nan 0.000 0.449 23 V N 2.043 121.878 119.914 -0.132 0.000 2.276 23 V HA 0.222 4.340 4.120 -0.004 0.000 0.268 23 V C -0.694 175.350 176.094 -0.083 0.000 1.032 23 V CA -0.778 61.403 62.300 -0.199 0.000 0.810 23 V CB 0.760 32.439 31.823 -0.240 0.000 1.060 23 V HN 0.398 nan 8.190 nan 0.000 0.446 24 Q N 2.656 122.423 119.800 -0.055 0.000 2.260 24 Q HA 0.524 4.862 4.340 -0.004 0.000 0.238 24 Q C -0.027 175.947 176.000 -0.043 0.000 0.948 24 Q CA -0.615 55.166 55.803 -0.036 0.000 0.895 24 Q CB 1.517 30.233 28.738 -0.038 0.000 1.218 24 Q HN 0.426 nan 8.270 nan 0.000 0.470 25 M N 2.006 121.577 119.600 -0.049 0.000 2.228 25 M HA 0.167 4.644 4.480 -0.004 0.000 0.351 25 M C 0.064 176.254 176.300 -0.185 0.000 1.233 25 M CA 0.731 55.987 55.300 -0.074 0.000 1.129 25 M CB -0.130 32.451 32.600 -0.031 0.000 1.604 25 M HN 0.546 nan 8.290 nan 0.000 0.457 26 K N 0.978 121.169 120.400 -0.349 0.000 2.660 26 K HA 0.332 4.650 4.320 -0.004 0.000 0.285 26 K C -1.252 175.102 176.600 -0.411 0.000 0.997 26 K CA -0.967 55.096 56.287 -0.373 0.000 0.861 26 K CB 1.063 33.318 32.500 -0.407 0.000 1.469 26 K HN 0.324 nan 8.250 nan 0.000 0.395 27 E N 2.631 122.705 120.200 -0.211 0.000 2.465 27 E HA 0.080 4.428 4.350 -0.004 0.000 0.260 27 E C -1.967 174.582 176.600 -0.084 0.000 0.980 27 E CA -1.075 55.260 56.400 -0.108 0.000 0.927 27 E CB 0.190 29.858 29.700 -0.054 0.000 0.934 27 E HN 0.387 nan 8.360 nan 0.000 0.459 28 P HA 0.129 nan 4.420 nan 0.000 0.287 28 P C 0.905 178.261 177.300 0.094 0.000 1.294 28 P CA -0.204 62.931 63.100 0.058 0.000 0.776 28 P CB 0.869 32.613 31.700 0.074 0.000 0.889 29 L N 2.708 123.950 121.223 0.031 0.000 1.963 29 L HA -0.263 4.075 4.340 -0.004 0.000 0.220 29 L C 2.634 179.543 176.870 0.065 0.000 1.076 29 L CA 2.046 56.908 54.840 0.036 0.000 0.772 29 L CB -0.972 41.102 42.059 0.024 0.000 0.892 29 L HN 0.428 nan 8.230 nan 0.000 0.435 30 K N 0.041 120.476 120.400 0.059 0.000 2.089 30 K HA -0.232 4.086 4.320 -0.004 0.000 0.210 30 K C 2.092 178.651 176.600 -0.068 0.000 1.048 30 K CA 1.492 57.806 56.287 0.046 0.000 0.926 30 K CB -0.008 32.541 32.500 0.081 0.000 0.714 30 K HN 0.189 nan 8.250 nan 0.000 0.448 31 I N 0.709 121.264 120.570 -0.026 0.000 2.179 31 I HA -0.240 3.927 4.170 -0.004 0.000 0.242 31 I C 2.070 178.081 176.117 -0.177 0.000 1.088 31 I CA 1.715 62.951 61.300 -0.106 0.000 1.357 31 I CB -1.278 36.684 38.000 -0.062 0.000 1.051 31 I HN 0.300 nan 8.210 nan 0.000 0.409 32 H N 0.256 119.246 119.070 -0.133 0.000 2.389 32 H HA -0.138 4.416 4.556 -0.004 0.000 0.299 32 H C 2.151 177.390 175.328 -0.147 0.000 1.081 32 H CA 1.482 57.446 56.048 -0.141 0.000 1.345 32 H CB -0.136 29.558 29.762 -0.113 0.000 1.393 32 H HN 0.391 nan 8.280 nan 0.000 0.520 33 E N 0.034 120.223 120.200 -0.018 0.000 2.153 33 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 33 E C 2.249 178.689 176.600 -0.268 0.000 0.988 33 E CA 1.121 57.499 56.400 -0.036 0.000 0.811 33 E CB -0.014 29.730 29.700 0.073 0.000 0.746 33 E HN 0.321 nan 8.360 nan 0.000 0.466 34 S N -0.402 114.927 115.700 -0.618 0.000 2.387 34 S HA -0.109 4.359 4.470 -0.004 0.000 0.226 34 S C 1.989 176.389 174.600 -0.333 0.000 1.026 34 S CA 1.021 58.652 58.200 -0.948 0.000 0.972 34 S CB -0.131 62.509 63.200 -0.933 0.000 0.814 34 S HN 0.296 nan 8.310 nan 0.000 0.477 35 M N 0.717 120.172 119.600 -0.242 0.000 2.065 35 M HA -0.112 4.366 4.480 -0.004 0.000 0.259 35 M C 2.523 178.782 176.300 -0.069 0.000 1.069 35 M CA 1.775 56.980 55.300 -0.158 0.000 1.110 35 M CB -0.450 32.011 32.600 -0.230 0.000 1.328 35 M HN 0.250 nan 8.290 nan 0.000 0.405 36 R N -0.926 119.548 120.500 -0.044 0.000 2.096 36 R HA -0.187 4.151 4.340 -0.004 0.000 0.235 36 R C 2.191 178.531 176.300 0.067 0.000 1.127 36 R CA 1.741 57.844 56.100 0.006 0.000 0.968 36 R CB -0.717 29.595 30.300 0.019 0.000 0.861 36 R HN 0.372 nan 8.270 nan 0.000 0.440 37 Y N 1.366 121.657 120.300 -0.015 0.000 2.069 37 Y HA -0.319 4.229 4.550 -0.004 0.000 0.278 37 Y C 2.273 178.205 175.900 0.054 0.000 1.175 37 Y CA 2.080 60.222 58.100 0.070 0.000 1.134 37 Y CB -0.187 38.390 38.460 0.195 0.000 0.965 37 Y HN -0.068 nan 8.280 nan 0.000 0.498 38 S N -0.185 115.660 115.700 0.241 0.000 2.388 38 S HA -0.084 4.384 4.470 -0.004 0.000 0.223 38 S C 1.806 176.421 174.600 0.025 0.000 1.034 38 S CA 0.931 59.208 58.200 0.129 0.000 0.963 38 S CB -0.534 62.761 63.200 0.159 0.000 0.827 38 S HN 0.448 nan 8.310 nan 0.000 0.481 39 L N 1.719 122.952 121.223 0.015 0.000 2.027 39 L HA 0.141 4.479 4.340 -0.004 0.000 0.206 39 L C 1.492 178.361 176.870 -0.002 0.000 1.074 39 L CA 1.755 56.596 54.840 0.002 0.000 0.745 39 L CB -0.338 41.711 42.059 -0.016 0.000 0.898 39 L HN 0.249 nan 8.230 nan 0.000 0.433 40 L N -0.461 120.753 121.223 -0.014 0.000 2.611 40 L HA 0.207 4.545 4.340 -0.004 0.000 0.229 40 L C 2.188 179.037 176.870 -0.036 0.000 1.137 40 L CA 0.372 55.202 54.840 -0.017 0.000 0.901 40 L CB -0.719 41.331 42.059 -0.015 0.000 1.098 40 L HN 0.275 nan 8.230 nan 0.000 0.456 41 A N 0.569 123.351 122.820 -0.063 0.000 2.178 41 A HA 0.229 4.547 4.320 -0.004 0.000 0.218 41 A C 1.373 178.926 177.584 -0.050 0.000 1.157 41 A CA 0.881 52.854 52.037 -0.106 0.000 0.689 41 A CB -0.514 18.385 19.000 -0.169 0.000 0.787 41 A HN 0.514 nan 8.150 nan 0.000 0.465 42 G N -2.467 106.324 108.800 -0.015 0.000 3.307 42 G HA2 0.367 4.325 3.960 -0.004 0.000 0.686 42 G HA3 0.367 4.325 3.960 -0.004 0.000 0.686 42 G C 0.187 175.108 174.900 0.034 0.000 0.983 42 G CA -0.097 45.008 45.100 0.009 0.000 0.804 42 G HN 1.327 nan 8.290 nan 0.000 0.531 43 G N 0.568 109.405 108.800 0.061 0.000 3.252 43 G HA2 0.733 4.690 3.960 -0.004 0.000 0.181 43 G HA3 0.733 4.690 3.960 -0.004 0.000 0.181 43 G C 0.777 175.740 174.900 0.106 0.000 1.187 43 G CA 0.148 45.306 45.100 0.096 0.000 0.886 43 G HN 0.704 nan 8.290 nan 0.000 0.615 44 K N -0.445 120.038 120.400 0.139 0.000 2.354 44 K HA 0.145 4.463 4.320 -0.004 0.000 0.194 44 K C 0.279 176.969 176.600 0.150 0.000 1.045 44 K CA -0.352 56.041 56.287 0.176 0.000 1.026 44 K CB 0.531 33.181 32.500 0.251 0.000 0.866 44 K HN 0.159 nan 8.250 nan 0.000 0.530 45 R N 0.188 120.750 120.500 0.104 0.000 3.651 45 R HA -0.134 4.203 4.340 -0.004 0.000 0.292 45 R C 0.956 177.294 176.300 0.063 0.000 1.161 45 R CA 0.391 56.529 56.100 0.063 0.000 0.787 45 R CB -3.339 26.991 30.300 0.051 0.000 1.249 45 R HN 0.109 nan 8.270 nan 0.000 0.476 46 V N 0.188 120.145 119.914 0.072 0.000 2.287 46 V HA -0.301 3.817 4.120 -0.004 0.000 0.248 46 V C 2.544 178.630 176.094 -0.013 0.000 1.053 46 V CA 2.496 64.848 62.300 0.087 0.000 1.027 46 V CB -0.279 31.611 31.823 0.112 0.000 0.646 46 V HN 0.406 nan 8.190 nan 0.000 0.447 47 R N 0.487 120.907 120.500 -0.134 0.000 2.066 47 R HA -0.087 4.251 4.340 -0.004 0.000 0.232 47 R C 0.077 176.342 176.300 -0.058 0.000 1.131 47 R CA 1.822 57.835 56.100 -0.144 0.000 0.955 47 R CB -1.737 28.422 30.300 -0.235 0.000 0.851 47 R HN 0.518 nan 8.270 nan 0.000 0.432 48 P HA -0.152 nan 4.420 nan 0.000 0.218 48 P C 1.142 178.450 177.300 0.013 0.000 1.149 48 P CA 1.529 64.625 63.100 -0.006 0.000 0.817 48 P CB -0.026 31.677 31.700 0.005 0.000 0.785 49 M N -1.093 118.526 119.600 0.033 0.000 2.175 49 M HA -0.073 4.405 4.480 -0.004 0.000 0.264 49 M C 2.387 178.744 176.300 0.095 0.000 1.063 49 M CA 1.489 56.829 55.300 0.067 0.000 1.119 49 M CB -0.772 31.893 32.600 0.109 0.000 1.377 49 M HN -0.111 nan 8.290 nan 0.000 0.415 50 L N -0.590 120.678 121.223 0.076 0.000 2.042 50 L HA -0.292 4.046 4.340 -0.004 0.000 0.210 50 L C 2.837 179.738 176.870 0.051 0.000 1.076 50 L CA 1.162 56.048 54.840 0.078 0.000 0.749 50 L CB -0.676 41.408 42.059 0.042 0.000 0.893 50 L HN 0.505 nan 8.230 nan 0.000 0.432 51 C N 0.464 119.778 119.300 0.023 0.000 2.413 51 C HA -0.186 4.271 4.460 -0.004 0.000 0.277 51 C C 2.726 177.727 174.990 0.019 0.000 1.228 51 C CA 0.799 59.823 59.018 0.011 0.000 1.731 51 C CB -0.669 27.069 27.740 -0.004 0.000 2.042 51 C HN 0.427 nan 8.230 nan 0.000 0.468 52 I N 1.259 121.846 120.570 0.029 0.000 2.264 52 I HA -0.193 3.975 4.170 -0.004 0.000 0.248 52 I C 2.793 178.946 176.117 0.059 0.000 1.111 52 I CA 1.662 62.983 61.300 0.035 0.000 1.382 52 I CB -0.470 37.546 38.000 0.028 0.000 1.060 52 I HN 0.472 nan 8.210 nan 0.000 0.418 53 A N 0.532 123.405 122.820 0.089 0.000 1.898 53 A HA -0.086 4.232 4.320 -0.004 0.000 0.216 53 A C 2.538 180.114 177.584 -0.012 0.000 1.181 53 A CA 1.570 53.662 52.037 0.092 0.000 0.620 53 A CB -0.787 18.288 19.000 0.124 0.000 0.819 53 A HN 0.408 nan 8.150 nan 0.000 0.442 54 A N -1.141 121.667 122.820 -0.021 0.000 1.933 54 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 54 A C 2.367 179.916 177.584 -0.057 0.000 1.175 54 A CA 1.679 53.675 52.037 -0.069 0.000 0.628 54 A CB -1.322 17.663 19.000 -0.024 0.000 0.814 54 A HN 0.730 nan 8.150 nan 0.000 0.444 55 C N -0.187 119.101 119.300 -0.019 0.000 2.473 55 C HA -0.084 4.374 4.460 -0.004 0.000 0.279 55 C C 2.583 177.567 174.990 -0.010 0.000 1.250 55 C CA 1.504 60.516 59.018 -0.009 0.000 1.713 55 C CB -1.272 26.469 27.740 0.002 0.000 2.066 55 C HN 0.707 nan 8.230 nan 0.000 0.474 56 E N 0.225 120.425 120.200 0.000 0.000 2.085 56 E HA -0.268 4.080 4.350 -0.004 0.000 0.194 56 E C 1.950 178.536 176.600 -0.022 0.000 0.994 56 E CA 1.471 57.875 56.400 0.008 0.000 0.801 56 E CB -0.450 29.276 29.700 0.042 0.000 0.743 56 E HN 0.620 nan 8.360 nan 0.000 0.453 57 L N 1.190 122.366 121.223 -0.077 0.000 2.043 57 L HA -0.171 4.167 4.340 -0.004 0.000 0.212 57 L C 2.227 179.040 176.870 -0.094 0.000 1.075 57 L CA 1.680 56.424 54.840 -0.161 0.000 0.752 57 L CB -0.350 41.496 42.059 -0.354 0.000 0.891 57 L HN 0.120 nan 8.230 nan 0.000 0.432 58 V N -3.279 116.610 119.914 -0.042 0.000 3.633 58 V HA 0.562 4.679 4.120 -0.004 0.000 0.283 58 V C 1.476 177.602 176.094 0.053 0.000 1.305 58 V CA 0.549 62.883 62.300 0.056 0.000 1.153 58 V CB -0.477 31.395 31.823 0.081 0.000 0.950 58 V HN 0.628 nan 8.190 nan 0.000 0.432 59 G N -0.564 108.252 108.800 0.027 0.000 2.699 59 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.198 59 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.198 59 G C 0.675 175.586 174.900 0.018 0.000 1.033 59 G CA -0.048 45.067 45.100 0.025 0.000 0.728 59 G HN 1.156 nan 8.290 nan 0.000 0.484 60 G N 0.642 109.451 108.800 0.015 0.000 2.621 60 G HA2 0.514 4.472 3.960 -0.004 0.000 0.271 60 G HA3 0.514 4.472 3.960 -0.004 0.000 0.271 60 G C -0.329 174.579 174.900 0.012 0.000 1.236 60 G CA 0.705 45.812 45.100 0.012 0.000 0.958 60 G HN 0.790 nan 8.290 nan 0.000 0.512 61 D N -2.304 118.102 120.400 0.010 0.000 2.419 61 D HA 0.185 4.823 4.640 -0.004 0.000 0.234 61 D C 0.883 177.189 176.300 0.010 0.000 1.014 61 D CA -0.860 53.148 54.000 0.013 0.000 0.919 61 D CB 1.717 42.524 40.800 0.012 0.000 1.366 61 D HN 0.501 nan 8.370 nan 0.000 0.490 62 E N 0.618 120.826 120.200 0.013 0.000 2.086 62 E HA -0.362 3.986 4.350 -0.004 0.000 0.205 62 E C 1.655 178.257 176.600 0.003 0.000 1.027 62 E CA 2.665 59.070 56.400 0.008 0.000 0.830 62 E CB -0.098 29.605 29.700 0.005 0.000 0.751 62 E HN 0.508 nan 8.360 nan 0.000 0.456 63 S N -0.565 115.136 115.700 0.002 0.000 2.389 63 S HA -0.259 4.209 4.470 -0.004 0.000 0.231 63 S C 2.056 176.650 174.600 -0.009 0.000 1.052 63 S CA 2.253 60.453 58.200 -0.001 0.000 1.053 63 S CB -1.072 62.127 63.200 -0.001 0.000 0.886 63 S HN 0.377 nan 8.310 nan 0.000 0.456 64 T N 1.771 116.319 114.554 -0.010 0.000 2.867 64 T HA 0.230 4.578 4.350 -0.004 0.000 0.268 64 T C 2.002 176.687 174.700 -0.024 0.000 1.057 64 T CA 1.287 63.376 62.100 -0.018 0.000 1.136 64 T CB -0.563 68.298 68.868 -0.012 0.000 0.874 64 T HN 0.677 nan 8.240 nan 0.000 0.466 65 A N 0.445 123.257 122.820 -0.014 0.000 2.195 65 A HA 0.297 4.615 4.320 -0.004 0.000 0.210 65 A C 2.013 179.591 177.584 -0.010 0.000 1.165 65 A CA 0.316 52.344 52.037 -0.014 0.000 0.806 65 A CB -0.418 18.580 19.000 -0.004 0.000 0.847 65 A HN 0.325 nan 8.150 nan 0.000 0.482 66 M N 0.914 120.512 119.600 -0.003 0.000 2.082 66 M HA -0.046 4.431 4.480 -0.004 0.000 0.258 66 M C -1.063 175.262 176.300 0.041 0.000 1.069 66 M CA 1.664 56.976 55.300 0.020 0.000 1.102 66 M CB -1.232 31.386 32.600 0.029 0.000 1.336 66 M HN 0.117 nan 8.290 nan 0.000 0.404 67 P HA -0.080 nan 4.420 nan 0.000 0.214 67 P C 1.210 178.521 177.300 0.019 0.000 1.163 67 P CA 2.385 65.450 63.100 -0.060 0.000 0.883 67 P CB -0.332 31.157 31.700 -0.352 0.000 0.788 68 A N -0.317 122.476 122.820 -0.045 0.000 1.972 68 A HA -0.125 4.193 4.320 -0.004 0.000 0.219 68 A C 2.266 179.838 177.584 -0.020 0.000 1.169 68 A CA 2.043 54.051 52.037 -0.048 0.000 0.635 68 A CB -1.618 17.348 19.000 -0.057 0.000 0.810 68 A HN 0.183 nan 8.150 nan 0.000 0.446 69 A N -0.818 122.002 122.820 0.000 0.000 1.865 69 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 69 A C 2.323 179.921 177.584 0.022 0.000 1.191 69 A CA 1.748 53.789 52.037 0.007 0.000 0.623 69 A CB -1.379 17.629 19.000 0.014 0.000 0.826 69 A HN 0.593 nan 8.150 nan 0.000 0.444 70 C N -1.054 118.282 119.300 0.061 0.000 2.425 70 C HA 0.072 4.530 4.460 -0.004 0.000 0.277 70 C C 3.314 178.342 174.990 0.063 0.000 1.280 70 C CA 0.647 59.710 59.018 0.076 0.000 1.744 70 C CB -1.428 26.388 27.740 0.126 0.000 1.989 70 C HN 0.693 nan 8.230 nan 0.000 0.491 71 A N 1.164 124.020 122.820 0.061 0.000 1.865 71 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 71 A C 2.328 179.884 177.584 -0.047 0.000 1.191 71 A CA 2.524 54.555 52.037 -0.010 0.000 0.623 71 A CB -1.060 17.884 19.000 -0.094 0.000 0.826 71 A HN 0.695 nan 8.150 nan 0.000 0.444 72 V N -1.697 118.186 119.914 -0.051 0.000 2.568 72 V HA -0.221 3.897 4.120 -0.004 0.000 0.253 72 V C 2.094 178.194 176.094 0.010 0.000 1.072 72 V CA 2.796 65.069 62.300 -0.045 0.000 1.084 72 V CB -0.892 30.897 31.823 -0.056 0.000 0.676 72 V HN 0.560 nan 8.190 nan 0.000 0.469 73 E N 0.058 120.274 120.200 0.026 0.000 2.216 73 E HA -0.030 4.318 4.350 -0.004 0.000 0.192 73 E C 2.014 178.667 176.600 0.089 0.000 0.988 73 E CA 1.281 57.729 56.400 0.079 0.000 0.834 73 E CB -0.367 29.367 29.700 0.057 0.000 0.772 73 E HN 0.661 nan 8.360 nan 0.000 0.479 74 M N -0.407 119.220 119.600 0.045 0.000 2.077 74 M HA -0.060 4.418 4.480 -0.004 0.000 0.261 74 M C 1.997 178.303 176.300 0.009 0.000 1.070 74 M CA 1.347 56.665 55.300 0.030 0.000 1.125 74 M CB -0.169 32.462 32.600 0.052 0.000 1.339 74 M HN 0.164 nan 8.290 nan 0.000 0.409 75 I N -0.947 119.624 120.570 0.002 0.000 2.394 75 I HA -0.301 3.867 4.170 -0.004 0.000 0.251 75 I C 2.438 178.558 176.117 0.005 0.000 1.136 75 I CA 1.247 62.541 61.300 -0.010 0.000 1.425 75 I CB -0.571 37.416 38.000 -0.023 0.000 1.079 75 I HN 0.365 nan 8.210 nan 0.000 0.425 76 H N 0.679 119.724 119.070 -0.041 0.000 2.389 76 H HA -0.117 4.437 4.556 -0.004 0.000 0.299 76 H C 2.140 177.456 175.328 -0.019 0.000 1.081 76 H CA 2.100 58.128 56.048 -0.034 0.000 1.345 76 H CB -0.134 29.603 29.762 -0.041 0.000 1.393 76 H HN 0.081 nan 8.280 nan 0.000 0.520 77 T N 0.971 115.425 114.554 -0.167 0.000 2.701 77 T HA -0.155 4.193 4.350 -0.004 0.000 0.263 77 T C 2.026 176.627 174.700 -0.165 0.000 1.040 77 T CA 1.800 63.787 62.100 -0.187 0.000 1.147 77 T CB -0.308 68.529 68.868 -0.052 0.000 0.865 77 T HN 0.583 nan 8.240 nan 0.000 0.426 78 M N 2.450 121.965 119.600 -0.142 0.000 2.279 78 M HA -0.027 4.451 4.480 -0.004 0.000 0.264 78 M C 2.186 178.324 176.300 -0.270 0.000 1.062 78 M CA 2.048 57.222 55.300 -0.210 0.000 1.099 78 M CB -1.018 31.445 32.600 -0.229 0.000 1.394 78 M HN 0.179 nan 8.290 nan 0.000 0.426 79 S N 0.903 116.488 115.700 -0.190 0.000 2.383 79 S HA -0.046 4.422 4.470 -0.004 0.000 0.227 79 S C 1.946 176.503 174.600 -0.073 0.000 1.026 79 S CA 1.323 59.452 58.200 -0.120 0.000 0.981 79 S CB -1.169 61.992 63.200 -0.065 0.000 0.818 79 S HN 0.679 nan 8.310 nan 0.000 0.472 80 L N 0.153 121.295 121.223 -0.134 0.000 2.156 80 L HA 0.074 4.412 4.340 -0.004 0.000 0.208 80 L C 2.884 179.769 176.870 0.025 0.000 1.095 80 L CA 1.116 55.917 54.840 -0.065 0.000 0.770 80 L CB -0.558 41.422 42.059 -0.131 0.000 0.914 80 L HN 0.321 nan 8.230 nan 0.000 0.439 81 M N -1.201 118.413 119.600 0.023 0.000 2.159 81 M HA -0.208 4.270 4.480 -0.004 0.000 0.263 81 M C 2.136 178.561 176.300 0.209 0.000 1.063 81 M CA 1.748 57.118 55.300 0.118 0.000 1.110 81 M CB -0.467 32.188 32.600 0.092 0.000 1.374 81 M HN 0.301 nan 8.290 nan 0.000 0.411 82 H N -1.498 117.575 119.070 0.004 0.000 2.436 82 H HA -0.109 4.444 4.556 -0.004 0.000 0.294 82 H C 1.520 176.839 175.328 -0.015 0.000 1.048 82 H CA 0.957 57.000 56.048 -0.009 0.000 1.353 82 H CB 0.111 29.871 29.762 -0.003 0.000 1.414 82 H HN 0.383 nan 8.280 nan 0.000 0.536 83 D N 0.398 120.874 120.400 0.126 0.000 2.218 83 D HA -0.133 4.505 4.640 -0.004 0.000 0.204 83 D C 1.398 177.728 176.300 0.050 0.000 0.976 83 D CA 1.027 55.071 54.000 0.074 0.000 0.853 83 D CB 0.077 40.918 40.800 0.068 0.000 0.939 83 D HN 0.257 nan 8.370 nan 0.000 0.481 84 D N -0.241 120.198 120.400 0.065 0.000 2.277 84 D HA -0.004 4.633 4.640 -0.004 0.000 0.208 84 D C 0.739 176.996 176.300 -0.072 0.000 0.962 84 D CA 0.088 54.134 54.000 0.077 0.000 0.865 84 D CB -0.015 40.898 40.800 0.189 0.000 0.939 84 D HN 0.327 nan 8.370 nan 0.000 0.510 85 L N 1.251 122.340 121.223 -0.223 0.000 2.503 85 L HA -0.048 4.290 4.340 -0.004 0.000 0.287 85 L C -1.041 175.643 176.870 -0.311 0.000 1.252 85 L CA -0.941 53.600 54.840 -0.498 0.000 0.835 85 L CB 0.013 41.889 42.059 -0.305 0.000 1.099 85 L HN -0.177 nan 8.230 nan 0.000 0.516 86 P HA -0.157 nan 4.420 nan 0.000 0.215 86 P C 1.515 178.769 177.300 -0.077 0.000 1.153 86 P CA 1.327 64.358 63.100 -0.116 0.000 0.853 86 P CB -0.045 31.611 31.700 -0.074 0.000 0.788 87 C N -3.873 115.371 119.300 -0.093 0.000 2.449 87 C HA 0.117 4.575 4.460 -0.004 0.000 0.283 87 C C 1.876 176.836 174.990 -0.050 0.000 1.453 87 C CA 0.196 59.176 59.018 -0.063 0.000 1.779 87 C CB -1.727 25.971 27.740 -0.071 0.000 1.779 87 C HN 0.065 nan 8.230 nan 0.000 0.546 88 M N 1.070 120.636 119.600 -0.057 0.000 2.371 88 M HA 0.234 4.712 4.480 -0.004 0.000 0.183 88 M C 1.310 177.604 176.300 -0.010 0.000 1.550 88 M CA 0.639 55.922 55.300 -0.027 0.000 1.726 88 M CB -1.100 31.487 32.600 -0.022 0.000 0.963 88 M HN 0.027 nan 8.290 nan 0.000 0.795 89 D N 0.178 120.578 120.400 0.001 0.000 2.271 89 D HA 0.025 4.663 4.640 -0.004 0.000 0.206 89 D C -0.062 176.254 176.300 0.027 0.000 0.967 89 D CA 0.509 54.523 54.000 0.022 0.000 0.867 89 D CB -0.064 40.761 40.800 0.042 0.000 0.960 89 D HN 0.539 nan 8.370 nan 0.000 0.509 90 N N 0.927 119.635 118.700 0.013 0.000 2.681 90 N HA -0.154 4.584 4.740 -0.004 0.000 0.259 90 N C -1.609 173.963 175.510 0.104 0.000 1.066 90 N CA 0.298 53.377 53.050 0.048 0.000 0.717 90 N CB -0.473 38.036 38.487 0.037 0.000 0.885 90 N HN -0.005 nan 8.380 nan 0.000 0.547 91 D N 0.153 120.641 120.400 0.145 0.000 2.268 91 D HA 0.325 4.963 4.640 -0.004 0.000 0.249 91 D C 0.402 176.797 176.300 0.159 0.000 1.008 91 D CA -0.264 53.818 54.000 0.136 0.000 0.939 91 D CB 1.004 41.875 40.800 0.119 0.000 1.170 91 D HN 0.330 nan 8.370 nan 0.000 0.468 92 D N -0.563 119.893 120.400 0.093 0.000 2.500 92 D HA 0.157 4.794 4.640 -0.004 0.000 0.217 92 D C -0.520 175.810 176.300 0.049 0.000 1.159 92 D CA -0.134 53.896 54.000 0.050 0.000 0.828 92 D CB 0.757 41.575 40.800 0.030 0.000 1.039 92 D HN -0.015 nan 8.370 nan 0.000 0.512 93 L N 0.676 121.939 121.223 0.067 0.000 2.401 93 L HA 0.739 5.077 4.340 -0.004 0.000 0.266 93 L C -1.684 175.233 176.870 0.078 0.000 0.991 93 L CA -0.801 54.077 54.840 0.064 0.000 0.818 93 L CB 1.769 43.858 42.059 0.049 0.000 1.321 93 L HN -0.153 nan 8.230 nan 0.000 0.413 94 R N 3.469 124.015 120.500 0.076 0.000 2.725 94 R HA 0.516 4.854 4.340 -0.004 0.000 0.276 94 R C -0.831 175.501 176.300 0.053 0.000 1.189 94 R CA -0.194 55.953 56.100 0.077 0.000 1.083 94 R CB 0.449 30.812 30.300 0.105 0.000 1.262 94 R HN 0.646 nan 8.270 nan 0.000 0.415 95 R N 3.145 123.672 120.500 0.046 0.000 3.651 95 R HA -0.188 4.150 4.340 -0.004 0.000 0.292 95 R C 0.598 176.903 176.300 0.009 0.000 1.161 95 R CA 1.044 57.160 56.100 0.027 0.000 0.787 95 R CB -1.859 28.448 30.300 0.011 0.000 1.249 95 R HN 1.327 nan 8.270 nan 0.000 0.476 96 G N -0.367 108.446 108.800 0.021 0.000 2.155 96 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.257 96 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.257 96 G C 0.021 174.927 174.900 0.009 0.000 0.983 96 G CA 1.154 46.263 45.100 0.015 0.000 0.676 96 G HN 0.431 nan 8.290 nan 0.000 0.528 97 K N -0.401 120.008 120.400 0.015 0.000 2.466 97 K HA 0.578 4.896 4.320 -0.004 0.000 0.260 97 K C -2.912 173.741 176.600 0.088 0.000 1.011 97 K CA -2.427 53.879 56.287 0.031 0.000 0.871 97 K CB 2.096 34.575 32.500 -0.036 0.000 1.404 97 K HN -0.112 nan 8.250 nan 0.000 0.450 98 P HA -0.035 nan 4.420 nan 0.000 0.268 98 P C -0.693 176.701 177.300 0.156 0.000 1.204 98 P CA -0.080 63.075 63.100 0.091 0.000 0.768 98 P CB 0.194 31.923 31.700 0.048 0.000 0.842 99 T N 0.071 114.661 114.554 0.061 0.000 2.939 99 T HA -0.075 4.273 4.350 -0.004 0.000 0.319 99 T C 1.401 176.135 174.700 0.056 0.000 1.082 99 T CA -0.344 61.811 62.100 0.092 0.000 1.133 99 T CB 0.238 69.141 68.868 0.058 0.000 1.019 99 T HN 0.393 nan 8.240 nan 0.000 0.548 100 N N 1.928 120.760 118.700 0.220 0.000 2.061 100 N HA -0.260 4.477 4.740 -0.004 0.000 0.193 100 N C 1.878 177.464 175.510 0.127 0.000 1.030 100 N CA 2.233 55.384 53.050 0.169 0.000 0.856 100 N CB -0.448 38.177 38.487 0.230 0.000 1.023 100 N HN 0.942 nan 8.380 nan 0.000 0.424 101 H N -0.381 118.743 119.070 0.090 0.000 2.423 101 H HA -0.026 4.528 4.556 -0.003 0.000 0.297 101 H C 2.116 177.457 175.328 0.021 0.000 1.075 101 H CA 0.757 56.844 56.048 0.064 0.000 1.342 101 H CB -0.708 29.080 29.762 0.043 0.000 1.395 101 H HN 0.272 nan 8.280 nan 0.000 0.530 102 M N 0.673 119.877 119.600 -0.661 0.000 2.175 102 M HA -0.009 4.468 4.480 -0.004 0.000 0.264 102 M C 2.457 178.587 176.300 -0.284 0.000 1.063 102 M CA 1.533 56.570 55.300 -0.439 0.000 1.119 102 M CB -0.039 32.319 32.600 -0.403 0.000 1.377 102 M HN 0.462 nan 8.290 nan 0.000 0.415 103 A N -1.425 121.195 122.820 -0.333 0.000 2.030 103 A HA 0.027 4.345 4.320 -0.004 0.000 0.215 103 A C 1.131 178.197 177.584 -0.862 0.000 1.164 103 A CA 0.867 52.541 52.037 -0.604 0.000 0.697 103 A CB -0.204 18.255 19.000 -0.902 0.000 0.827 103 A HN 0.536 nan 8.150 nan 0.000 0.457 104 F N -1.416 118.404 119.950 -0.216 0.000 2.817 104 F HA 0.459 4.984 4.527 -0.002 0.000 0.333 104 F C 1.037 176.798 175.800 -0.065 0.000 1.085 104 F CA 0.288 58.206 58.000 -0.137 0.000 1.170 104 F CB 0.692 39.603 39.000 -0.147 0.000 1.066 104 F HN 0.348 nan 8.300 nan 0.000 0.564 105 G N 1.053 109.912 108.800 0.098 0.000 2.712 105 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.686 105 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.686 105 G C 0.253 175.238 174.900 0.141 0.000 1.181 105 G CA -0.529 44.628 45.100 0.096 0.000 0.762 105 G HN 0.229 nan 8.290 nan 0.000 0.641 106 E N 0.132 120.410 120.200 0.131 0.000 2.130 106 E HA -0.202 4.146 4.350 -0.004 0.000 0.196 106 E C 2.734 179.360 176.600 0.044 0.000 0.998 106 E CA 1.722 58.177 56.400 0.090 0.000 0.806 106 E CB -0.022 29.697 29.700 0.032 0.000 0.738 106 E HN 0.582 nan 8.360 nan 0.000 0.459 107 S N 0.224 115.948 115.700 0.041 0.000 2.345 107 S HA -0.135 4.333 4.470 -0.004 0.000 0.220 107 S C 2.175 176.791 174.600 0.028 0.000 1.031 107 S CA 1.214 59.428 58.200 0.023 0.000 0.996 107 S CB -0.257 62.956 63.200 0.023 0.000 0.882 107 S HN 0.106 nan 8.310 nan 0.000 0.445 108 V N 2.647 122.589 119.914 0.047 0.000 2.287 108 V HA -0.170 3.947 4.120 -0.004 0.000 0.248 108 V C 3.030 179.127 176.094 0.004 0.000 1.053 108 V CA 1.896 64.210 62.300 0.022 0.000 1.027 108 V CB -1.582 30.274 31.823 0.055 0.000 0.646 108 V HN 0.665 nan 8.190 nan 0.000 0.447 109 A N -0.210 122.644 122.820 0.057 0.000 1.884 109 A HA -0.228 4.090 4.320 -0.004 0.000 0.219 109 A C 2.404 180.046 177.584 0.097 0.000 1.197 109 A CA 2.566 54.651 52.037 0.080 0.000 0.637 109 A CB -0.887 18.209 19.000 0.159 0.000 0.827 109 A HN 0.347 nan 8.150 nan 0.000 0.450 110 V N -0.006 119.943 119.914 0.058 0.000 2.237 110 V HA -0.275 3.843 4.120 -0.004 0.000 0.245 110 V C 2.588 178.761 176.094 0.132 0.000 1.046 110 V CA 2.059 64.397 62.300 0.063 0.000 1.007 110 V CB -0.823 30.954 31.823 -0.077 0.000 0.638 110 V HN 0.581 nan 8.190 nan 0.000 0.445 111 L N -0.017 121.234 121.223 0.047 0.000 2.079 111 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 111 L C 2.640 179.509 176.870 -0.002 0.000 1.081 111 L CA 1.665 56.519 54.840 0.024 0.000 0.752 111 L CB -0.720 41.339 42.059 -0.000 0.000 0.896 111 L HN 0.402 nan 8.230 nan 0.000 0.433 112 A N -0.158 122.643 122.820 -0.031 0.000 2.014 112 A HA -0.028 4.290 4.320 -0.004 0.000 0.218 112 A C 2.347 179.899 177.584 -0.054 0.000 1.163 112 A CA 1.365 53.345 52.037 -0.095 0.000 0.652 112 A CB -0.846 18.058 19.000 -0.160 0.000 0.808 112 A HN 0.440 nan 8.150 nan 0.000 0.449 113 G N -0.217 108.602 108.800 0.032 0.000 2.394 113 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.215 113 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.215 113 G C 1.096 175.969 174.900 -0.046 0.000 1.165 113 G CA 1.024 46.109 45.100 -0.026 0.000 0.784 113 G HN 0.419 nan 8.290 nan 0.000 0.535 114 D N 1.100 121.546 120.400 0.077 0.000 2.178 114 D HA -0.028 4.610 4.640 -0.004 0.000 0.201 114 D C 2.753 179.079 176.300 0.045 0.000 0.980 114 D CA 1.053 55.096 54.000 0.072 0.000 0.842 114 D CB -0.234 40.626 40.800 0.098 0.000 0.948 114 D HN 0.306 nan 8.370 nan 0.000 0.472 115 A N 0.740 123.565 122.820 0.009 0.000 1.873 115 A HA -0.115 4.203 4.320 -0.004 0.000 0.215 115 A C 2.394 180.007 177.584 0.047 0.000 1.186 115 A CA 0.830 52.866 52.037 -0.001 0.000 0.616 115 A CB -0.771 18.161 19.000 -0.114 0.000 0.823 115 A HN 0.188 nan 8.150 nan 0.000 0.442 116 L N -0.937 120.286 121.223 -0.000 0.000 2.046 116 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 116 L C 2.583 179.509 176.870 0.093 0.000 1.077 116 L CA 1.326 56.189 54.840 0.038 0.000 0.747 116 L CB -0.612 41.430 42.059 -0.028 0.000 0.896 116 L HN 0.513 nan 8.230 nan 0.000 0.432 117 L N -0.817 120.443 121.223 0.062 0.000 1.989 117 L HA -0.239 4.098 4.340 -0.004 0.000 0.211 117 L C 2.669 179.685 176.870 0.244 0.000 1.071 117 L CA 2.182 57.092 54.840 0.117 0.000 0.749 117 L CB -0.769 41.347 42.059 0.095 0.000 0.890 117 L HN 0.139 nan 8.230 nan 0.000 0.431 118 S N -1.390 114.442 115.700 0.220 0.000 2.355 118 S HA -0.222 4.246 4.470 -0.004 0.000 0.222 118 S C 1.997 176.765 174.600 0.279 0.000 1.031 118 S CA 1.320 59.676 58.200 0.260 0.000 0.993 118 S CB -0.701 62.595 63.200 0.160 0.000 0.859 118 S HN 0.558 nan 8.310 nan 0.000 0.453 119 F N 2.180 122.185 119.950 0.092 0.000 2.269 119 F HA -0.011 4.515 4.527 -0.003 0.000 0.301 119 F C 2.116 177.958 175.800 0.071 0.000 1.082 119 F CA 0.965 59.006 58.000 0.068 0.000 1.360 119 F CB -0.412 38.590 39.000 0.002 0.000 1.041 119 F HN 0.272 nan 8.300 nan 0.000 0.512 120 A N -0.252 122.606 122.820 0.063 0.000 1.972 120 A HA -0.152 4.166 4.320 -0.004 0.000 0.219 120 A C 1.915 179.332 177.584 -0.278 0.000 1.169 120 A CA 1.560 53.521 52.037 -0.126 0.000 0.635 120 A CB -1.244 17.633 19.000 -0.204 0.000 0.810 120 A HN 0.430 nan 8.150 nan 0.000 0.446 121 F N -0.343 119.568 119.950 -0.064 0.000 2.187 121 F HA -0.016 4.513 4.527 0.004 0.000 0.295 121 F C 2.327 178.053 175.800 -0.122 0.000 1.091 121 F CA 1.393 59.352 58.000 -0.068 0.000 1.308 121 F CB -0.288 38.690 39.000 -0.037 0.000 1.030 121 F HN 0.337 nan 8.300 nan 0.000 0.487 122 E N -0.332 119.852 120.200 -0.025 0.000 2.023 122 E HA -0.326 4.022 4.350 -0.004 0.000 0.196 122 E C 2.200 178.666 176.600 -0.223 0.000 1.003 122 E CA 1.694 58.012 56.400 -0.136 0.000 0.809 122 E CB -0.299 29.268 29.700 -0.222 0.000 0.755 122 E HN 0.410 nan 8.360 nan 0.000 0.449 123 H N 0.042 118.766 119.070 -0.577 0.000 2.319 123 H HA -0.138 4.416 4.556 -0.004 0.000 0.297 123 H C 1.977 177.176 175.328 -0.215 0.000 1.097 123 H CA 2.132 57.907 56.048 -0.454 0.000 1.285 123 H CB -0.317 29.129 29.762 -0.526 0.000 1.368 123 H HN 0.052 nan 8.280 nan 0.000 0.495 124 V N 0.272 120.059 119.914 -0.211 0.000 2.427 124 V HA -0.202 3.916 4.120 -0.004 0.000 0.248 124 V C 2.688 178.692 176.094 -0.149 0.000 1.051 124 V CA 1.544 63.724 62.300 -0.200 0.000 1.048 124 V CB -1.149 30.586 31.823 -0.147 0.000 0.666 124 V HN 0.660 nan 8.190 nan 0.000 0.456 125 A N -0.251 122.510 122.820 -0.097 0.000 1.897 125 A HA 0.086 4.404 4.320 -0.004 0.000 0.215 125 A C 2.256 179.798 177.584 -0.070 0.000 1.181 125 A CA 1.867 53.872 52.037 -0.052 0.000 0.620 125 A CB -0.448 18.549 19.000 -0.004 0.000 0.821 125 A HN 0.553 nan 8.150 nan 0.000 0.443 126 A N -1.388 121.374 122.820 -0.097 0.000 2.115 126 A HA 0.581 4.899 4.320 -0.004 0.000 0.211 126 A C 2.093 179.612 177.584 -0.108 0.000 1.169 126 A CA 1.125 53.115 52.037 -0.079 0.000 0.787 126 A CB -0.302 18.669 19.000 -0.049 0.000 0.858 126 A HN 0.868 nan 8.150 nan 0.000 0.474 127 A N -0.749 121.943 122.820 -0.212 0.000 2.169 127 A HA 0.267 4.585 4.320 -0.004 0.000 0.210 127 A C 1.004 178.462 177.584 -0.209 0.000 1.168 127 A CA 0.649 52.534 52.037 -0.254 0.000 0.813 127 A CB -0.455 18.204 19.000 -0.568 0.000 0.861 127 A HN 0.220 nan 8.150 nan 0.000 0.481 128 T N 2.728 117.169 114.554 -0.188 0.000 2.751 128 T HA 0.252 4.599 4.350 -0.004 0.000 0.290 128 T C -0.322 174.332 174.700 -0.077 0.000 0.919 128 T CA 0.246 62.271 62.100 -0.125 0.000 1.136 128 T CB 0.148 68.954 68.868 -0.103 0.000 0.875 128 T HN 0.071 nan 8.240 nan 0.000 0.532 129 K N 2.214 122.578 120.400 -0.060 0.000 2.274 129 K HA 0.595 4.913 4.320 -0.004 0.000 0.262 129 K C 0.777 177.360 176.600 -0.027 0.000 0.961 129 K CA -0.749 55.516 56.287 -0.037 0.000 0.833 129 K CB 1.706 34.190 32.500 -0.028 0.000 1.102 129 K HN 0.810 nan 8.250 nan 0.000 0.436 130 G N 0.801 109.589 108.800 -0.020 0.000 2.237 130 G HA2 0.144 4.101 3.960 -0.004 0.000 0.153 130 G HA3 0.144 4.101 3.960 -0.004 0.000 0.153 130 G C -0.462 174.430 174.900 -0.012 0.000 1.039 130 G CA -0.230 44.862 45.100 -0.013 0.000 0.719 130 G HN 0.818 nan 8.290 nan 0.000 0.491 131 A N 0.012 122.824 122.820 -0.013 0.000 2.547 131 A HA 0.848 5.166 4.320 -0.004 0.000 0.298 131 A C -2.559 175.020 177.584 -0.009 0.000 1.062 131 A CA -0.613 51.418 52.037 -0.010 0.000 0.748 131 A CB 1.857 20.849 19.000 -0.014 0.000 1.288 131 A HN 0.481 nan 8.150 nan 0.000 0.396 132 P HA 0.210 nan 4.420 nan 0.000 0.268 132 P C -2.171 175.127 177.300 -0.004 0.000 1.208 132 P CA -0.736 62.363 63.100 -0.003 0.000 0.777 132 P CB 0.392 32.093 31.700 0.000 0.000 0.875 133 P HA -0.233 nan 4.420 nan 0.000 0.214 133 P C 1.291 178.592 177.300 0.001 0.000 1.169 133 P CA 1.871 64.969 63.100 -0.002 0.000 0.908 133 P CB -0.148 31.551 31.700 -0.001 0.000 0.791 134 E N -0.629 119.573 120.200 0.003 0.000 2.171 134 E HA -0.209 4.139 4.350 -0.004 0.000 0.197 134 E C 2.069 178.673 176.600 0.007 0.000 0.997 134 E CA 1.134 57.537 56.400 0.006 0.000 0.810 134 E CB -0.840 28.864 29.700 0.006 0.000 0.738 134 E HN 0.229 nan 8.360 nan 0.000 0.467 135 R N 0.442 120.945 120.500 0.005 0.000 2.073 135 R HA 0.040 4.378 4.340 -0.004 0.000 0.229 135 R C 2.207 178.509 176.300 0.004 0.000 1.120 135 R CA 0.971 57.075 56.100 0.006 0.000 0.967 135 R CB -0.121 30.181 30.300 0.004 0.000 0.862 135 R HN 0.208 nan 8.270 nan 0.000 0.436 136 I N 0.252 120.822 120.570 -0.001 0.000 2.226 136 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 136 I C 2.222 178.345 176.117 0.010 0.000 1.100 136 I CA 1.013 62.311 61.300 -0.004 0.000 1.374 136 I CB -0.285 37.707 38.000 -0.012 0.000 1.057 136 I HN 0.035 nan 8.210 nan 0.000 0.413 137 V N 1.056 120.978 119.914 0.014 0.000 2.287 137 V HA -0.314 3.804 4.120 -0.004 0.000 0.248 137 V C 2.706 178.819 176.094 0.032 0.000 1.053 137 V CA 2.149 64.464 62.300 0.025 0.000 1.027 137 V CB -0.798 31.036 31.823 0.017 0.000 0.646 137 V HN 0.437 nan 8.190 nan 0.000 0.447 138 R N -0.130 120.383 120.500 0.023 0.000 2.113 138 R HA -0.191 4.147 4.340 -0.004 0.000 0.244 138 R C 2.164 178.482 176.300 0.030 0.000 1.142 138 R CA 2.208 58.323 56.100 0.024 0.000 0.953 138 R CB -0.424 29.887 30.300 0.018 0.000 0.860 138 R HN 0.407 nan 8.270 nan 0.000 0.438 139 V N 1.407 121.336 119.914 0.024 0.000 2.295 139 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 139 V C 2.445 178.564 176.094 0.042 0.000 1.049 139 V CA 1.836 64.147 62.300 0.020 0.000 1.024 139 V CB -0.463 31.360 31.823 -0.000 0.000 0.648 139 V HN 0.349 nan 8.190 nan 0.000 0.447 140 L N 0.526 121.790 121.223 0.068 0.000 2.081 140 L HA -0.169 4.169 4.340 -0.004 0.000 0.212 140 L C 2.623 179.610 176.870 0.195 0.000 1.080 140 L CA 1.866 56.802 54.840 0.161 0.000 0.754 140 L CB -1.171 40.996 42.059 0.180 0.000 0.893 140 L HN 0.493 nan 8.230 nan 0.000 0.433 141 G N -0.882 107.984 108.800 0.110 0.000 2.402 141 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.216 141 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.216 141 G C 1.487 176.439 174.900 0.086 0.000 1.162 141 G CA 0.282 45.435 45.100 0.088 0.000 0.777 141 G HN 0.255 nan 8.290 nan 0.000 0.539 142 E N 0.034 120.273 120.200 0.065 0.000 2.077 142 E HA -0.086 4.262 4.350 -0.004 0.000 0.193 142 E C 2.494 179.127 176.600 0.055 0.000 0.989 142 E CA 0.632 57.060 56.400 0.047 0.000 0.800 142 E CB -0.350 29.366 29.700 0.026 0.000 0.746 142 E HN 0.397 nan 8.360 nan 0.000 0.452 143 L N 0.744 122.006 121.223 0.065 0.000 2.093 143 L HA -0.063 4.274 4.340 -0.004 0.000 0.208 143 L C 2.164 179.127 176.870 0.155 0.000 1.085 143 L CA 1.845 56.713 54.840 0.046 0.000 0.755 143 L CB -0.514 41.505 42.059 -0.065 0.000 0.904 143 L HN 0.017 nan 8.230 nan 0.000 0.435 144 A N -1.029 121.953 122.820 0.270 0.000 1.858 144 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 144 A C 2.239 179.908 177.584 0.142 0.000 1.190 144 A CA 1.972 54.176 52.037 0.278 0.000 0.617 144 A CB -1.153 17.950 19.000 0.173 0.000 0.827 144 A HN 0.266 nan 8.150 nan 0.000 0.443 145 V N 1.270 121.242 119.914 0.097 0.000 2.282 145 V HA -0.291 3.827 4.120 -0.004 0.000 0.249 145 V C 2.936 179.064 176.094 0.057 0.000 1.057 145 V CA 2.571 64.909 62.300 0.064 0.000 1.032 145 V CB -1.106 30.744 31.823 0.045 0.000 0.645 145 V HN 0.793 nan 8.190 nan 0.000 0.447 146 S N 0.770 116.499 115.700 0.047 0.000 2.469 146 S HA -0.075 4.393 4.470 -0.004 0.000 0.238 146 S C 1.658 176.282 174.600 0.040 0.000 0.998 146 S CA 1.590 59.805 58.200 0.024 0.000 0.957 146 S CB -0.602 62.598 63.200 -0.000 0.000 0.764 146 S HN 0.822 nan 8.310 nan 0.000 0.514 147 I N -2.130 118.485 120.570 0.075 0.000 4.082 147 I HA 0.535 4.703 4.170 -0.004 0.000 0.337 147 I C 1.004 177.180 176.117 0.098 0.000 1.352 147 I CA -0.485 60.866 61.300 0.086 0.000 1.097 147 I CB -0.068 37.992 38.000 0.100 0.000 1.048 147 I HN 0.188 nan 8.210 nan 0.000 0.393 148 G N 1.081 109.938 108.800 0.095 0.000 2.975 148 G HA2 0.165 4.123 3.960 -0.004 0.000 0.159 148 G HA3 0.165 4.123 3.960 -0.004 0.000 0.159 148 G C 0.533 175.490 174.900 0.094 0.000 1.525 148 G CA 0.235 45.387 45.100 0.088 0.000 1.075 148 G HN 0.166 nan 8.290 nan 0.000 0.574 149 S N -0.058 115.692 115.700 0.084 0.000 2.522 149 S HA 0.043 4.511 4.470 -0.004 0.000 0.227 149 S C 1.358 176.037 174.600 0.132 0.000 0.986 149 S CA 0.738 58.994 58.200 0.093 0.000 0.929 149 S CB 0.007 63.246 63.200 0.066 0.000 0.769 149 S HN 0.570 nan 8.310 nan 0.000 0.529 150 E N 0.159 120.438 120.200 0.133 0.000 2.624 150 E HA 0.286 4.634 4.350 -0.004 0.000 0.210 150 E C 0.874 177.577 176.600 0.172 0.000 0.997 150 E CA -0.250 56.251 56.400 0.168 0.000 0.999 150 E CB 1.020 30.781 29.700 0.101 0.000 1.040 150 E HN 0.406 nan 8.360 nan 0.000 0.469 151 G N 0.479 109.381 108.800 0.170 0.000 3.310 151 G HA2 0.145 4.103 3.960 -0.004 0.000 0.174 151 G HA3 0.145 4.103 3.960 -0.004 0.000 0.174 151 G C 0.537 175.529 174.900 0.154 0.000 1.097 151 G CA -0.556 44.610 45.100 0.109 0.000 0.795 151 G HN 0.102 nan 8.290 nan 0.000 0.670 152 L N 0.330 121.614 121.223 0.102 0.000 1.971 152 L HA -0.122 4.216 4.340 -0.004 0.000 0.215 152 L C 2.912 179.849 176.870 0.112 0.000 1.072 152 L CA 1.818 56.719 54.840 0.102 0.000 0.758 152 L CB -0.423 41.681 42.059 0.075 0.000 0.889 152 L HN 0.211 nan 8.230 nan 0.000 0.433 153 V N 0.250 120.225 119.914 0.102 0.000 2.332 153 V HA -0.354 3.764 4.120 -0.004 0.000 0.248 153 V C 2.812 178.967 176.094 0.101 0.000 1.055 153 V CA 1.788 64.145 62.300 0.095 0.000 1.038 153 V CB -1.000 30.875 31.823 0.086 0.000 0.651 153 V HN 0.660 nan 8.190 nan 0.000 0.450 154 A N 0.299 123.194 122.820 0.125 0.000 1.883 154 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 154 A C 2.433 180.102 177.584 0.142 0.000 1.186 154 A CA 2.163 54.282 52.037 0.137 0.000 0.624 154 A CB -1.286 17.828 19.000 0.190 0.000 0.822 154 A HN 0.550 nan 8.150 nan 0.000 0.444 155 G N -1.338 107.547 108.800 0.142 0.000 2.418 155 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 155 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 155 G C 1.621 176.580 174.900 0.098 0.000 1.158 155 G CA 1.275 46.453 45.100 0.129 0.000 0.771 155 G HN 0.544 nan 8.290 nan 0.000 0.545 156 Q N 0.150 120.005 119.800 0.093 0.000 2.119 156 Q HA -0.074 4.264 4.340 -0.004 0.000 0.201 156 Q C 2.776 178.809 176.000 0.055 0.000 0.972 156 Q CA 1.865 57.712 55.803 0.074 0.000 0.847 156 Q CB -0.257 28.527 28.738 0.078 0.000 0.903 156 Q HN 0.464 nan 8.270 nan 0.000 0.433 157 V N -3.346 116.598 119.914 0.050 0.000 2.407 157 V HA -0.081 4.037 4.120 -0.004 0.000 0.245 157 V C 2.013 178.111 176.094 0.008 0.000 1.041 157 V CA 1.511 63.828 62.300 0.028 0.000 1.040 157 V CB -0.924 30.914 31.823 0.025 0.000 0.671 157 V HN 0.154 nan 8.190 nan 0.000 0.455 158 V N 1.637 121.546 119.914 -0.008 0.000 2.469 158 V HA -0.281 3.837 4.120 -0.004 0.000 0.251 158 V C 2.475 178.556 176.094 -0.021 0.000 1.064 158 V CA 2.646 64.903 62.300 -0.072 0.000 1.066 158 V CB -1.022 30.683 31.823 -0.196 0.000 0.667 158 V HN 0.746 nan 8.190 nan 0.000 0.461 159 D N 0.582 120.987 120.400 0.008 0.000 2.077 159 D HA -0.174 4.464 4.640 -0.004 0.000 0.193 159 D C 2.098 178.421 176.300 0.039 0.000 0.989 159 D CA 2.155 56.174 54.000 0.032 0.000 0.831 159 D CB -0.158 40.666 40.800 0.039 0.000 0.979 159 D HN 0.317 nan 8.370 nan 0.000 0.449 160 V N -0.919 119.013 119.914 0.030 0.000 2.490 160 V HA -0.156 3.962 4.120 -0.004 0.000 0.250 160 V C 2.326 178.429 176.094 0.016 0.000 1.061 160 V CA 1.421 63.735 62.300 0.022 0.000 1.064 160 V CB -1.117 30.716 31.823 0.018 0.000 0.670 160 V HN 0.376 nan 8.190 nan 0.000 0.461 161 C N 1.843 121.152 119.300 0.014 0.000 2.539 161 C HA 0.174 4.632 4.460 -0.004 0.000 0.271 161 C C 2.327 177.325 174.990 0.014 0.000 1.412 161 C CA 0.979 60.000 59.018 0.006 0.000 1.729 161 C CB -1.835 25.902 27.740 -0.006 0.000 1.739 161 C HN 0.851 nan 8.230 nan 0.000 0.570 162 S N -0.987 114.735 115.700 0.036 0.000 2.651 162 S HA 0.181 4.648 4.470 -0.004 0.000 0.246 162 S C -0.225 174.372 174.600 -0.005 0.000 1.039 162 S CA -0.175 58.042 58.200 0.029 0.000 1.013 162 S CB -0.358 62.938 63.200 0.161 0.000 0.861 162 S HN 0.529 nan 8.310 nan 0.000 0.485 163 E N 1.263 121.461 120.200 -0.003 0.000 1.791 163 E HA 0.511 4.859 4.350 -0.004 0.000 0.263 163 E C 0.981 177.568 176.600 -0.021 0.000 1.213 163 E CA 0.600 56.995 56.400 -0.008 0.000 0.991 163 E CB -0.507 29.192 29.700 -0.001 0.000 1.068 163 E HN 0.615 nan 8.360 nan 0.000 0.417 164 G N 3.763 112.542 108.800 -0.035 0.000 4.332 164 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.198 164 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.198 164 G C 0.266 175.130 174.900 -0.061 0.000 1.460 164 G CA -0.249 44.827 45.100 -0.040 0.000 0.900 164 G HN 0.483 nan 8.290 nan 0.000 0.325 165 M N 2.905 122.453 119.600 -0.086 0.000 2.997 165 M HA 0.318 4.796 4.480 -0.004 0.000 0.401 165 M C 1.189 177.411 176.300 -0.130 0.000 1.798 165 M CA 0.886 56.109 55.300 -0.129 0.000 1.286 165 M CB 0.106 32.581 32.600 -0.209 0.000 2.036 165 M HN 0.576 nan 8.290 nan 0.000 0.480 166 A N 3.844 126.608 122.820 -0.093 0.000 2.412 166 A HA 0.131 4.449 4.320 -0.004 0.000 0.253 166 A C 0.833 178.367 177.584 -0.083 0.000 1.334 166 A CA -0.011 51.980 52.037 -0.078 0.000 0.929 166 A CB -0.327 18.641 19.000 -0.053 0.000 0.983 166 A HN 0.891 nan 8.150 nan 0.000 0.508 167 E N -0.792 119.340 120.200 -0.114 0.000 2.447 167 E HA 0.073 4.421 4.350 -0.004 0.000 0.204 167 E C 0.765 177.293 176.600 -0.119 0.000 0.977 167 E CA 0.516 56.853 56.400 -0.104 0.000 0.950 167 E CB -0.120 29.515 29.700 -0.108 0.000 0.975 167 E HN 0.595 nan 8.360 nan 0.000 0.496 168 V N 0.233 120.047 119.914 -0.166 0.000 5.605 168 V HA -0.203 3.915 4.120 -0.004 0.000 0.135 168 V C 0.715 176.755 176.094 -0.089 0.000 0.768 168 V CA 0.505 62.709 62.300 -0.159 0.000 0.541 168 V CB -2.001 29.757 31.823 -0.109 0.000 0.237 168 V HN 0.152 nan 8.190 nan 0.000 0.328 169 G N 2.935 111.696 108.800 -0.066 0.000 2.606 169 G HA2 0.446 4.404 3.960 -0.004 0.000 0.252 169 G HA3 0.446 4.404 3.960 -0.004 0.000 0.252 169 G C 0.609 175.506 174.900 -0.005 0.000 1.206 169 G CA -0.645 44.442 45.100 -0.022 0.000 0.861 169 G HN 0.717 nan 8.290 nan 0.000 0.561 170 L N 0.137 121.357 121.223 -0.004 0.000 2.551 170 L HA 0.001 4.339 4.340 -0.004 0.000 0.228 170 L C 1.536 178.435 176.870 0.048 0.000 1.153 170 L CA 0.541 55.378 54.840 -0.005 0.000 0.851 170 L CB -0.102 41.974 42.059 0.029 0.000 0.959 170 L HN 0.490 nan 8.230 nan 0.000 0.451 171 D N -1.516 118.924 120.400 0.068 0.000 2.277 171 D HA -0.120 4.518 4.640 -0.004 0.000 0.209 171 D C 1.804 178.173 176.300 0.116 0.000 0.970 171 D CA 0.761 54.821 54.000 0.099 0.000 0.874 171 D CB 0.221 41.069 40.800 0.081 0.000 0.982 171 D HN 0.370 nan 8.370 nan 0.000 0.504 172 H N 0.815 119.878 119.070 -0.012 0.000 2.307 172 H HA -0.016 4.538 4.556 -0.003 0.000 0.303 172 H C 1.971 177.278 175.328 -0.034 0.000 1.073 172 H CA 0.961 56.985 56.048 -0.040 0.000 1.338 172 H CB -0.111 29.600 29.762 -0.086 0.000 1.389 172 H HN -0.045 nan 8.280 nan 0.000 0.503 173 L N 0.697 121.932 121.223 0.019 0.000 2.191 173 L HA -0.074 4.264 4.340 -0.004 0.000 0.212 173 L C 2.038 178.799 176.870 -0.182 0.000 1.103 173 L CA 1.713 56.431 54.840 -0.205 0.000 0.769 173 L CB -0.430 41.437 42.059 -0.320 0.000 0.908 173 L HN 0.337 nan 8.230 nan 0.000 0.438 174 E N -1.323 118.900 120.200 0.039 0.000 2.076 174 E HA -0.223 4.125 4.350 -0.004 0.000 0.190 174 E C 1.971 178.706 176.600 0.225 0.000 0.979 174 E CA 1.144 57.670 56.400 0.210 0.000 0.807 174 E CB -0.326 29.513 29.700 0.232 0.000 0.761 174 E HN 0.488 nan 8.360 nan 0.000 0.454 175 F N 0.797 120.755 119.950 0.014 0.000 2.134 175 F HA -0.135 4.390 4.527 -0.005 0.000 0.299 175 F C 1.722 177.518 175.800 -0.007 0.000 1.097 175 F CA 1.363 59.352 58.000 -0.017 0.000 1.264 175 F CB -0.114 38.747 39.000 -0.231 0.000 1.001 175 F HN 0.032 nan 8.300 nan 0.000 0.479 176 I N -0.524 120.114 120.570 0.113 0.000 2.113 176 I HA -0.354 3.814 4.170 -0.004 0.000 0.238 176 I C 2.534 178.694 176.117 0.071 0.000 1.070 176 I CA 1.447 62.760 61.300 0.020 0.000 1.332 176 I CB -0.879 37.027 38.000 -0.156 0.000 1.044 176 I HN 0.152 nan 8.210 nan 0.000 0.402 177 H N -0.432 118.729 119.070 0.151 0.000 2.387 177 H HA -0.222 4.331 4.556 -0.004 0.000 0.299 177 H C 2.242 177.657 175.328 0.145 0.000 1.099 177 H CA 1.650 57.791 56.048 0.156 0.000 1.315 177 H CB -0.864 29.017 29.762 0.198 0.000 1.380 177 H HN 0.421 nan 8.280 nan 0.000 0.513 178 H N 0.771 119.944 119.070 0.172 0.000 2.387 178 H HA -0.120 4.434 4.556 -0.004 0.000 0.299 178 H C 1.564 176.802 175.328 -0.150 0.000 1.099 178 H CA 1.922 57.968 56.048 -0.002 0.000 1.315 178 H CB 0.264 29.989 29.762 -0.061 0.000 1.380 178 H HN 0.456 nan 8.280 nan 0.000 0.513 179 H N -0.343 118.730 119.070 0.005 0.000 2.406 179 H HA 0.130 4.683 4.556 -0.004 0.000 0.304 179 H C 2.351 177.684 175.328 0.009 0.000 1.042 179 H CA 0.894 56.913 56.048 -0.048 0.000 1.360 179 H CB -0.013 29.609 29.762 -0.234 0.000 1.448 179 H HN 0.147 nan 8.280 nan 0.000 0.553 180 K N 0.282 120.789 120.400 0.180 0.000 2.280 180 K HA -0.094 4.224 4.320 -0.004 0.000 0.202 180 K C 0.544 177.217 176.600 0.122 0.000 1.047 180 K CA 1.794 58.166 56.287 0.142 0.000 0.942 180 K CB 0.249 32.835 32.500 0.144 0.000 0.739 180 K HN 0.323 nan 8.250 nan 0.000 0.457 181 T N -1.215 113.407 114.554 0.114 0.000 3.232 181 T HA 0.200 4.548 4.350 -0.004 0.000 0.259 181 T C 1.692 176.359 174.700 -0.056 0.000 0.987 181 T CA 0.271 62.403 62.100 0.054 0.000 1.096 181 T CB -0.045 68.899 68.868 0.127 0.000 1.131 181 T HN 0.200 nan 8.240 nan 0.000 0.445 182 A N 1.865 124.646 122.820 -0.066 0.000 1.930 182 A HA 0.293 4.611 4.320 -0.004 0.000 0.217 182 A C 2.559 180.027 177.584 -0.194 0.000 1.175 182 A CA 1.899 53.824 52.037 -0.186 0.000 0.627 182 A CB -1.188 17.623 19.000 -0.314 0.000 0.815 182 A HN 0.507 nan 8.150 nan 0.000 0.443 183 A N -0.287 122.451 122.820 -0.136 0.000 1.896 183 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 183 A C 2.141 179.673 177.584 -0.087 0.000 1.206 183 A CA 2.109 54.084 52.037 -0.104 0.000 0.647 183 A CB -0.732 18.239 19.000 -0.049 0.000 0.828 183 A HN 0.730 nan 8.150 nan 0.000 0.455 184 L N -0.497 120.679 121.223 -0.079 0.000 2.156 184 L HA 0.029 4.367 4.340 -0.004 0.000 0.208 184 L C 2.250 179.045 176.870 -0.126 0.000 1.095 184 L CA 1.374 56.166 54.840 -0.080 0.000 0.770 184 L CB -0.503 41.521 42.059 -0.058 0.000 0.914 184 L HN 0.422 nan 8.230 nan 0.000 0.439 185 L N -1.068 120.046 121.223 -0.181 0.000 2.093 185 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 185 L C 2.561 179.344 176.870 -0.145 0.000 1.085 185 L CA 1.377 56.093 54.840 -0.207 0.000 0.755 185 L CB -0.542 41.350 42.059 -0.279 0.000 0.904 185 L HN 0.421 nan 8.230 nan 0.000 0.435 186 Q N 0.248 119.964 119.800 -0.140 0.000 2.046 186 Q HA -0.152 4.185 4.340 -0.004 0.000 0.200 186 Q C 2.240 178.204 176.000 -0.060 0.000 0.975 186 Q CA 1.739 57.479 55.803 -0.104 0.000 0.836 186 Q CB -0.259 28.407 28.738 -0.120 0.000 0.896 186 Q HN 0.473 nan 8.270 nan 0.000 0.428 187 G N -0.257 108.508 108.800 -0.059 0.000 2.440 187 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.218 187 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.218 187 G C 1.495 176.372 174.900 -0.038 0.000 1.154 187 G CA 0.998 46.075 45.100 -0.038 0.000 0.767 187 G HN 0.369 nan 8.290 nan 0.000 0.552 188 S N 0.059 115.726 115.700 -0.054 0.000 2.353 188 S HA -0.147 4.321 4.470 -0.004 0.000 0.222 188 S C 2.511 177.100 174.600 -0.019 0.000 1.035 188 S CA 1.386 59.558 58.200 -0.046 0.000 1.025 188 S CB -0.429 62.730 63.200 -0.068 0.000 0.902 188 S HN 0.196 nan 8.310 nan 0.000 0.440 189 V N 1.461 121.371 119.914 -0.006 0.000 2.343 189 V HA -0.126 3.992 4.120 -0.004 0.000 0.247 189 V C 2.304 178.411 176.094 0.021 0.000 1.051 189 V CA 1.342 63.659 62.300 0.029 0.000 1.036 189 V CB -0.775 31.095 31.823 0.078 0.000 0.654 189 V HN 0.326 nan 8.190 nan 0.000 0.451 190 V N -0.071 119.851 119.914 0.012 0.000 2.307 190 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 190 V C 2.342 178.440 176.094 0.007 0.000 1.045 190 V CA 1.854 64.162 62.300 0.014 0.000 1.024 190 V CB -0.543 31.285 31.823 0.009 0.000 0.651 190 V HN 0.438 nan 8.190 nan 0.000 0.449 191 L N 0.416 121.636 121.223 -0.005 0.000 2.043 191 L HA -0.156 4.182 4.340 -0.004 0.000 0.212 191 L C 2.660 179.527 176.870 -0.006 0.000 1.075 191 L CA 1.995 56.828 54.840 -0.010 0.000 0.752 191 L CB -1.459 40.583 42.059 -0.027 0.000 0.891 191 L HN 0.490 nan 8.230 nan 0.000 0.432 192 G N -0.302 108.496 108.800 -0.004 0.000 2.433 192 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 192 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 192 G C 1.810 176.711 174.900 0.002 0.000 1.186 192 G CA 0.928 46.027 45.100 -0.002 0.000 0.779 192 G HN 0.466 nan 8.290 nan 0.000 0.543 193 A N 0.904 123.728 122.820 0.008 0.000 1.873 193 A HA -0.062 4.255 4.320 -0.004 0.000 0.218 193 A C 2.443 180.044 177.584 0.028 0.000 1.193 193 A CA 1.631 53.680 52.037 0.021 0.000 0.629 193 A CB -0.502 18.522 19.000 0.040 0.000 0.826 193 A HN 0.386 nan 8.150 nan 0.000 0.447 194 I N -0.360 120.224 120.570 0.024 0.000 2.127 194 I HA -0.276 3.891 4.170 -0.004 0.000 0.241 194 I C 2.350 178.476 176.117 0.015 0.000 1.075 194 I CA 1.343 62.656 61.300 0.021 0.000 1.334 194 I CB -0.428 37.582 38.000 0.017 0.000 1.040 194 I HN 0.288 nan 8.210 nan 0.000 0.405 195 L N 0.455 121.682 121.223 0.007 0.000 2.187 195 L HA -0.158 4.180 4.340 -0.004 0.000 0.213 195 L C 2.392 179.265 176.870 0.004 0.000 1.100 195 L CA 1.339 56.179 54.840 0.000 0.000 0.765 195 L CB -0.896 41.158 42.059 -0.009 0.000 0.904 195 L HN 0.353 nan 8.230 nan 0.000 0.437 196 G N -1.500 107.306 108.800 0.010 0.000 2.880 196 G HA2 0.255 4.213 3.960 -0.004 0.000 0.209 196 G HA3 0.255 4.213 3.960 -0.004 0.000 0.209 196 G C 1.162 176.075 174.900 0.021 0.000 1.157 196 G CA 0.520 45.628 45.100 0.013 0.000 0.779 196 G HN 0.499 nan 8.290 nan 0.000 0.539 197 G N -1.153 107.662 108.800 0.025 0.000 2.138 197 G HA2 0.063 4.021 3.960 -0.004 0.000 0.193 197 G HA3 0.063 4.021 3.960 -0.004 0.000 0.193 197 G C 0.632 175.558 174.900 0.045 0.000 0.998 197 G CA 0.046 45.164 45.100 0.030 0.000 0.668 197 G HN 1.001 nan 8.290 nan 0.000 0.516 198 G N 0.338 109.171 108.800 0.055 0.000 2.340 198 G HA2 0.450 4.408 3.960 -0.004 0.000 0.245 198 G HA3 0.450 4.408 3.960 -0.004 0.000 0.245 198 G C 0.365 175.308 174.900 0.072 0.000 1.294 198 G CA 0.089 45.240 45.100 0.084 0.000 0.896 198 G HN 0.504 nan 8.290 nan 0.000 0.522 199 K N 1.468 121.916 120.400 0.080 0.000 2.355 199 K HA 0.049 4.367 4.320 -0.004 0.000 0.270 199 K C 1.215 177.845 176.600 0.049 0.000 1.003 199 K CA -0.198 56.123 56.287 0.057 0.000 0.957 199 K CB 0.956 33.490 32.500 0.057 0.000 0.939 199 K HN 0.555 nan 8.250 nan 0.000 0.482 200 E N 1.917 122.135 120.200 0.030 0.000 2.169 200 E HA -0.283 4.064 4.350 -0.004 0.000 0.202 200 E C 1.405 178.009 176.600 0.006 0.000 1.016 200 E CA 1.711 58.123 56.400 0.019 0.000 0.817 200 E CB 0.069 29.776 29.700 0.011 0.000 0.736 200 E HN 0.608 nan 8.360 nan 0.000 0.462 201 E N -0.385 119.810 120.200 -0.007 0.000 2.106 201 E HA -0.174 4.174 4.350 -0.004 0.000 0.192 201 E C 1.791 178.333 176.600 -0.096 0.000 0.984 201 E CA 1.018 57.375 56.400 -0.070 0.000 0.806 201 E CB 0.022 29.676 29.700 -0.077 0.000 0.750 201 E HN 0.356 nan 8.360 nan 0.000 0.458 202 E N -0.339 119.873 120.200 0.020 0.000 2.150 202 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 202 E C 2.064 178.773 176.600 0.182 0.000 0.985 202 E CA 0.959 57.466 56.400 0.178 0.000 0.814 202 E CB 0.268 30.165 29.700 0.328 0.000 0.752 202 E HN 0.127 nan 8.360 nan 0.000 0.466 203 V N 1.168 121.141 119.914 0.097 0.000 2.453 203 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 203 V C 2.280 178.407 176.094 0.055 0.000 1.048 203 V CA 1.647 63.991 62.300 0.074 0.000 1.049 203 V CB -0.606 31.245 31.823 0.048 0.000 0.672 203 V HN 0.289 nan 8.190 nan 0.000 0.457 204 A N -0.221 122.612 122.820 0.022 0.000 1.858 204 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 204 A C 2.316 179.908 177.584 0.013 0.000 1.190 204 A CA 1.673 53.712 52.037 0.003 0.000 0.617 204 A CB -0.463 18.520 19.000 -0.029 0.000 0.827 204 A HN 0.355 nan 8.150 nan 0.000 0.443 205 K N -0.266 120.126 120.400 -0.012 0.000 2.103 205 K HA -0.044 4.273 4.320 -0.004 0.000 0.207 205 K C 1.878 178.570 176.600 0.154 0.000 1.048 205 K CA 1.218 57.516 56.287 0.019 0.000 0.930 205 K CB -0.585 31.855 32.500 -0.100 0.000 0.716 205 K HN 0.571 nan 8.250 nan 0.000 0.444 206 L N 0.010 121.342 121.223 0.181 0.000 2.156 206 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 206 L C 2.728 179.720 176.870 0.203 0.000 1.095 206 L CA 0.662 55.626 54.840 0.205 0.000 0.770 206 L CB -0.291 41.843 42.059 0.126 0.000 0.914 206 L HN 0.152 nan 8.230 nan 0.000 0.439 207 R N 0.761 121.327 120.500 0.111 0.000 2.070 207 R HA -0.197 4.141 4.340 -0.004 0.000 0.232 207 R C 2.384 178.706 176.300 0.036 0.000 1.138 207 R CA 1.636 57.768 56.100 0.054 0.000 0.936 207 R CB -0.103 30.214 30.300 0.030 0.000 0.839 207 R HN 0.141 nan 8.270 nan 0.000 0.429 208 K N -0.388 120.043 120.400 0.052 0.000 2.113 208 K HA -0.214 4.104 4.320 -0.004 0.000 0.208 208 K C 1.999 178.625 176.600 0.043 0.000 1.047 208 K CA 1.813 58.120 56.287 0.033 0.000 0.928 208 K CB -0.275 32.251 32.500 0.043 0.000 0.716 208 K HN 0.156 nan 8.250 nan 0.000 0.446 209 F N 1.031 120.968 119.950 -0.021 0.000 2.084 209 F HA -0.148 4.376 4.527 -0.004 0.000 0.296 209 F C 2.022 177.795 175.800 -0.045 0.000 1.111 209 F CA 1.481 59.467 58.000 -0.023 0.000 1.224 209 F CB -0.666 38.335 39.000 0.002 0.000 0.991 209 F HN 0.006 nan 8.300 nan 0.000 0.471 210 A N 0.843 123.497 122.820 -0.276 0.000 1.883 210 A HA -0.305 4.013 4.320 -0.004 0.000 0.217 210 A C 2.200 179.559 177.584 -0.375 0.000 1.186 210 A CA 2.004 53.805 52.037 -0.393 0.000 0.624 210 A CB -1.420 17.516 19.000 -0.107 0.000 0.822 210 A HN 0.603 nan 8.150 nan 0.000 0.444 211 N N 0.241 118.786 118.700 -0.258 0.000 2.094 211 N HA -0.193 4.545 4.740 -0.004 0.000 0.191 211 N C 1.684 177.025 175.510 -0.282 0.000 1.023 211 N CA 2.169 55.054 53.050 -0.274 0.000 0.857 211 N CB -0.998 37.369 38.487 -0.201 0.000 1.013 211 N HN 0.509 nan 8.380 nan 0.000 0.426 212 C N 1.111 120.241 119.300 -0.283 0.000 2.442 212 C HA -0.048 4.410 4.460 -0.004 0.000 0.279 212 C C 2.563 177.373 174.990 -0.300 0.000 1.237 212 C CA 0.745 59.605 59.018 -0.263 0.000 1.722 212 C CB -1.357 26.248 27.740 -0.224 0.000 2.056 212 C HN 0.673 nan 8.230 nan 0.000 0.469 213 I N 0.482 120.793 120.570 -0.432 0.000 3.241 213 I HA 0.098 4.266 4.170 -0.004 0.000 0.280 213 I C 1.841 177.843 176.117 -0.192 0.000 1.320 213 I CA 1.158 62.267 61.300 -0.318 0.000 1.413 213 I CB -1.032 36.726 38.000 -0.403 0.000 1.060 213 I HN 0.301 nan 8.210 nan 0.000 0.500 214 G N 2.204 110.871 108.800 -0.222 0.000 2.551 214 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.214 214 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.214 214 G C 1.271 176.128 174.900 -0.071 0.000 1.250 214 G CA 0.234 45.238 45.100 -0.160 0.000 0.825 214 G HN 0.333 nan 8.290 nan 0.000 0.549 215 L N 0.384 121.559 121.223 -0.079 0.000 2.450 215 L HA -0.029 4.309 4.340 -0.004 0.000 0.225 215 L C 2.420 179.260 176.870 -0.050 0.000 1.145 215 L CA 0.650 55.498 54.840 0.013 0.000 0.801 215 L CB -0.533 41.569 42.059 0.073 0.000 0.924 215 L HN 0.230 nan 8.230 nan 0.000 0.447 216 L N -1.688 119.474 121.223 -0.102 0.000 2.121 216 L HA -0.030 4.308 4.340 -0.004 0.000 0.200 216 L C 2.268 179.087 176.870 -0.085 0.000 1.077 216 L CA 1.263 56.021 54.840 -0.136 0.000 0.766 216 L CB -0.711 41.245 42.059 -0.172 0.000 0.931 216 L HN 0.129 nan 8.230 nan 0.000 0.452 217 F N 0.238 120.086 119.950 -0.171 0.000 2.115 217 F HA -0.346 4.179 4.527 -0.002 0.000 0.300 217 F C 2.586 178.313 175.800 -0.121 0.000 1.092 217 F CA 2.209 60.121 58.000 -0.147 0.000 1.245 217 F CB -0.049 38.871 39.000 -0.134 0.000 0.995 217 F HN 0.310 nan 8.300 nan 0.000 0.481 218 Q N 0.041 119.911 119.800 0.116 0.000 2.137 218 Q HA -0.070 4.268 4.340 -0.004 0.000 0.198 218 Q C 2.036 177.955 176.000 -0.134 0.000 0.960 218 Q CA 1.581 57.389 55.803 0.008 0.000 0.847 218 Q CB -0.602 28.113 28.738 -0.038 0.000 0.915 218 Q HN 0.317 nan 8.270 nan 0.000 0.448 219 V N -0.248 119.581 119.914 -0.141 0.000 2.594 219 V HA -0.202 3.916 4.120 -0.004 0.000 0.253 219 V C 2.078 178.113 176.094 -0.097 0.000 1.069 219 V CA 1.513 63.761 62.300 -0.087 0.000 1.082 219 V CB -0.298 31.471 31.823 -0.091 0.000 0.680 219 V HN 0.238 nan 8.190 nan 0.000 0.469 220 V N -0.137 119.679 119.914 -0.163 0.000 2.346 220 V HA -0.209 3.909 4.120 -0.004 0.000 0.244 220 V C 2.263 178.251 176.094 -0.177 0.000 1.037 220 V CA 2.017 64.189 62.300 -0.212 0.000 1.029 220 V CB -0.702 30.910 31.823 -0.353 0.000 0.663 220 V HN 0.580 nan 8.190 nan 0.000 0.454 221 D N 0.564 120.863 120.400 -0.169 0.000 2.149 221 D HA -0.241 4.397 4.640 -0.004 0.000 0.194 221 D C 1.716 178.001 176.300 -0.024 0.000 1.001 221 D CA 1.796 55.748 54.000 -0.080 0.000 0.849 221 D CB -0.083 40.736 40.800 0.031 0.000 0.939 221 D HN 0.430 nan 8.370 nan 0.000 0.449 222 D N -0.498 119.897 120.400 -0.007 0.000 2.097 222 D HA -0.070 4.568 4.640 -0.004 0.000 0.197 222 D C 2.237 178.543 176.300 0.011 0.000 0.984 222 D CA 0.595 54.614 54.000 0.032 0.000 0.826 222 D CB -0.257 40.589 40.800 0.076 0.000 0.973 222 D HN 0.378 nan 8.370 nan 0.000 0.460 223 I N 0.421 120.980 120.570 -0.020 0.000 2.394 223 I HA -0.169 3.999 4.170 -0.004 0.000 0.251 223 I C 2.222 178.318 176.117 -0.035 0.000 1.136 223 I CA 0.554 61.838 61.300 -0.027 0.000 1.425 223 I CB -0.025 37.943 38.000 -0.052 0.000 1.079 223 I HN -0.036 nan 8.210 nan 0.000 0.425 224 L N 0.230 121.420 121.223 -0.055 0.000 2.179 224 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 224 L C 2.105 178.963 176.870 -0.019 0.000 1.096 224 L CA 1.070 55.881 54.840 -0.049 0.000 0.779 224 L CB -0.394 41.615 42.059 -0.084 0.000 0.922 224 L HN 0.234 nan 8.230 nan 0.000 0.443 225 D N -0.501 119.895 120.400 -0.007 0.000 2.183 225 D HA -0.151 4.487 4.640 -0.004 0.000 0.203 225 D C 1.534 177.843 176.300 0.016 0.000 0.969 225 D CA 0.657 54.665 54.000 0.013 0.000 0.842 225 D CB 0.337 41.154 40.800 0.028 0.000 0.957 225 D HN 0.020 nan 8.370 nan 0.000 0.484 226 V N 0.187 120.109 119.914 0.013 0.000 3.110 226 V HA 0.315 4.433 4.120 -0.004 0.000 0.368 226 V C 0.781 176.880 176.094 0.010 0.000 1.332 226 V CA 1.229 63.539 62.300 0.016 0.000 1.287 226 V CB -0.156 31.681 31.823 0.023 0.000 1.277 226 V HN 0.557 nan 8.190 nan 0.000 0.502 227 T N -3.853 110.704 114.554 0.005 0.000 3.608 227 T HA 0.238 4.586 4.350 -0.004 0.000 0.293 227 T C 0.921 175.624 174.700 0.005 0.000 0.933 227 T CA -0.330 61.772 62.100 0.004 0.000 1.081 227 T CB 0.309 69.175 68.868 -0.003 0.000 1.166 227 T HN 0.159 nan 8.240 nan 0.000 0.500 228 K N 2.890 123.291 120.400 0.003 0.000 2.462 228 K HA 0.559 4.877 4.320 -0.004 0.000 0.257 228 K C 0.691 177.298 176.600 0.012 0.000 1.062 228 K CA 0.283 56.574 56.287 0.007 0.000 0.923 228 K CB 0.127 32.630 32.500 0.004 0.000 1.210 228 K HN 0.636 nan 8.250 nan 0.000 0.502 229 S N -1.644 114.064 115.700 0.015 0.000 2.607 229 S HA 0.254 4.722 4.470 -0.004 0.000 0.303 229 S C 0.696 175.308 174.600 0.020 0.000 1.086 229 S CA -0.732 57.479 58.200 0.017 0.000 0.995 229 S CB 1.699 64.909 63.200 0.017 0.000 1.084 229 S HN 0.325 nan 8.310 nan 0.000 0.507 230 S N 0.834 116.547 115.700 0.022 0.000 2.500 230 S HA -0.004 4.463 4.470 -0.004 0.000 0.239 230 S C 1.389 176.005 174.600 0.026 0.000 0.989 230 S CA 0.758 58.973 58.200 0.026 0.000 0.951 230 S CB -0.280 62.936 63.200 0.027 0.000 0.759 230 S HN 0.687 nan 8.310 nan 0.000 0.523 231 K N 0.655 121.069 120.400 0.023 0.000 2.276 231 K HA 0.125 4.443 4.320 -0.004 0.000 0.198 231 K C 1.858 178.472 176.600 0.023 0.000 1.052 231 K CA 0.401 56.701 56.287 0.022 0.000 0.984 231 K CB 0.114 32.625 32.500 0.019 0.000 0.836 231 K HN 0.372 nan 8.250 nan 0.000 0.490 232 E N 1.102 121.316 120.200 0.023 0.000 2.046 232 E HA -0.099 4.249 4.350 -0.004 0.000 0.190 232 E C 2.072 178.689 176.600 0.028 0.000 0.982 232 E CA 0.752 57.167 56.400 0.024 0.000 0.800 232 E CB 0.001 29.715 29.700 0.022 0.000 0.756 232 E HN 0.167 nan 8.360 nan 0.000 0.449 233 L N -0.358 120.881 121.223 0.026 0.000 2.012 233 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 233 L C 2.004 178.897 176.870 0.039 0.000 1.073 233 L CA 1.400 56.258 54.840 0.029 0.000 0.748 233 L CB -0.437 41.639 42.059 0.028 0.000 0.891 233 L HN 0.450 nan 8.230 nan 0.000 0.431 234 G N -0.400 108.423 108.800 0.038 0.000 2.218 234 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.216 234 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.216 234 G C 0.322 175.250 174.900 0.047 0.000 0.994 234 G CA 0.300 45.424 45.100 0.040 0.000 0.637 234 G HN 0.457 nan 8.290 nan 0.000 0.505 248 Y N 1.372 121.784 120.300 0.187 0.000 2.102 248 Y HA 0.055 4.603 4.550 -0.004 0.000 0.280 248 Y C -1.087 174.838 175.900 0.041 0.000 1.178 248 Y CA 1.470 59.623 58.100 0.089 0.000 1.146 248 Y CB -1.588 36.910 38.460 0.063 0.000 0.968 248 Y HN 0.512 nan 8.280 nan 0.000 0.504 249 P HA -0.016 nan 4.420 nan 0.000 0.262 249 P C 0.420 177.765 177.300 0.075 0.000 1.647 249 P CA 1.079 64.244 63.100 0.109 0.000 0.865 249 P CB -0.275 31.473 31.700 0.080 0.000 1.834 250 K N -0.955 119.488 120.400 0.072 0.000 2.988 250 K HA 0.148 4.466 4.320 -0.004 0.000 0.198 250 K C 1.348 177.966 176.600 0.030 0.000 1.634 250 K CA -0.066 56.245 56.287 0.040 0.000 1.307 250 K CB -0.328 32.189 32.500 0.028 0.000 1.949 250 K HN -0.028 nan 8.250 nan 0.000 0.596 251 L N 2.171 123.411 121.223 0.029 0.000 2.109 251 L HA 0.062 4.400 4.340 -0.004 0.000 0.207 251 L C 2.046 178.937 176.870 0.034 0.000 1.086 251 L CA 1.190 56.041 54.840 0.018 0.000 0.760 251 L CB -0.050 42.006 42.059 -0.005 0.000 0.910 251 L HN 0.370 nan 8.230 nan 0.000 0.437 252 I N -3.309 117.300 120.570 0.065 0.000 3.974 252 I HA 0.494 4.662 4.170 -0.004 0.000 0.334 252 I C 0.747 176.891 176.117 0.045 0.000 1.437 252 I CA -0.229 61.103 61.300 0.052 0.000 1.113 252 I CB -0.125 37.910 38.000 0.059 0.000 1.063 252 I HN 0.121 nan 8.210 nan 0.000 0.400 253 G N 1.463 110.292 108.800 0.047 0.000 2.814 253 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.677 253 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.677 253 G C 0.089 175.014 174.900 0.042 0.000 1.429 253 G CA -0.338 44.784 45.100 0.037 0.000 0.868 253 G HN 0.034 nan 8.290 nan 0.000 0.553 254 V N 0.445 120.378 119.914 0.031 0.000 2.970 254 V HA -0.023 4.095 4.120 -0.004 0.000 0.260 254 V C 2.359 178.463 176.094 0.016 0.000 1.100 254 V CA 2.437 64.752 62.300 0.025 0.000 1.122 254 V CB -0.230 31.604 31.823 0.018 0.000 0.721 254 V HN 0.686 nan 8.190 nan 0.000 0.483 255 E N 0.478 120.687 120.200 0.016 0.000 2.127 255 E HA -0.014 4.334 4.350 -0.004 0.000 0.191 255 E C 1.994 178.602 176.600 0.013 0.000 0.964 255 E CA 0.523 56.930 56.400 0.011 0.000 0.832 255 E CB -0.067 29.640 29.700 0.012 0.000 0.790 255 E HN 0.519 nan 8.360 nan 0.000 0.465 256 K N 0.823 121.233 120.400 0.017 0.000 2.555 256 K HA 0.098 4.416 4.320 -0.004 0.000 0.193 256 K C 1.708 178.317 176.600 0.014 0.000 1.032 256 K CA 0.221 56.517 56.287 0.016 0.000 1.004 256 K CB 0.164 32.671 32.500 0.012 0.000 0.804 256 K HN -0.116 nan 8.250 nan 0.000 0.496 257 S N 0.639 116.349 115.700 0.016 0.000 2.528 257 S HA 0.005 4.473 4.470 -0.004 0.000 0.219 257 S C 1.463 176.061 174.600 -0.002 0.000 0.985 257 S CA 0.700 58.905 58.200 0.008 0.000 0.914 257 S CB 0.176 63.395 63.200 0.032 0.000 0.776 257 S HN 0.110 nan 8.310 nan 0.000 0.526 258 K N 1.580 121.975 120.400 -0.007 0.000 2.358 258 K HA 0.210 4.528 4.320 -0.004 0.000 0.197 258 K C 1.208 177.796 176.600 -0.020 0.000 1.025 258 K CA 0.320 56.585 56.287 -0.036 0.000 1.104 258 K CB 0.200 32.678 32.500 -0.037 0.000 0.855 258 K HN 0.275 nan 8.250 nan 0.000 0.531 259 E N -1.174 119.038 120.200 0.019 0.000 2.276 259 E HA -0.014 4.334 4.350 -0.004 0.000 0.193 259 E C 0.994 177.635 176.600 0.068 0.000 0.983 259 E CA 0.343 56.762 56.400 0.033 0.000 0.861 259 E CB -0.036 29.690 29.700 0.042 0.000 0.817 259 E HN 0.177 nan 8.360 nan 0.000 0.485 260 F N 1.885 121.765 119.950 -0.117 0.000 2.188 260 F HA 0.188 4.713 4.527 -0.004 0.000 0.289 260 F C 2.283 177.985 175.800 -0.163 0.000 1.082 260 F CA 0.998 58.907 58.000 -0.153 0.000 1.282 260 F CB -0.526 38.327 39.000 -0.245 0.000 1.060 260 F HN -0.056 nan 8.300 nan 0.000 0.493 261 A N 0.148 122.872 122.820 -0.160 0.000 2.042 261 A HA -0.247 4.071 4.320 -0.004 0.000 0.222 261 A C 1.949 179.368 177.584 -0.274 0.000 1.167 261 A CA 2.243 54.116 52.037 -0.273 0.000 0.649 261 A CB -1.001 17.878 19.000 -0.203 0.000 0.809 261 A HN 0.520 nan 8.150 nan 0.000 0.457 262 D N -0.883 119.398 120.400 -0.199 0.000 2.106 262 D HA -0.130 4.508 4.640 -0.004 0.000 0.203 262 D C 2.088 178.290 176.300 -0.163 0.000 0.977 262 D CA 1.330 55.244 54.000 -0.143 0.000 0.844 262 D CB -0.447 40.309 40.800 -0.073 0.000 1.002 262 D HN 0.575 nan 8.370 nan 0.000 0.461 263 R N 1.067 121.457 120.500 -0.184 0.000 2.159 263 R HA -0.207 4.131 4.340 -0.004 0.000 0.252 263 R C 2.458 178.620 176.300 -0.230 0.000 1.144 263 R CA 1.446 57.435 56.100 -0.184 0.000 0.961 263 R CB -0.537 29.644 30.300 -0.198 0.000 0.877 263 R HN 0.173 nan 8.270 nan 0.000 0.444 264 L N 0.690 121.688 121.223 -0.375 0.000 1.994 264 L HA -0.216 4.121 4.340 -0.004 0.000 0.208 264 L C 2.720 179.478 176.870 -0.187 0.000 1.071 264 L CA 1.637 56.282 54.840 -0.326 0.000 0.745 264 L CB -1.067 40.725 42.059 -0.445 0.000 0.892 264 L HN 0.447 nan 8.230 nan 0.000 0.431 265 N N 0.728 119.329 118.700 -0.166 0.000 2.060 265 N HA -0.247 4.491 4.740 -0.004 0.000 0.195 265 N C 2.035 177.536 175.510 -0.016 0.000 1.028 265 N CA 1.842 54.848 53.050 -0.074 0.000 0.861 265 N CB 0.003 38.458 38.487 -0.053 0.000 1.029 265 N HN 0.286 nan 8.380 nan 0.000 0.428 266 R N 0.384 120.865 120.500 -0.032 0.000 2.064 266 R HA -0.139 4.199 4.340 -0.004 0.000 0.228 266 R C 2.108 178.410 176.300 0.003 0.000 1.144 266 R CA 1.568 57.665 56.100 -0.006 0.000 0.932 266 R CB -0.471 29.820 30.300 -0.016 0.000 0.833 266 R HN 0.255 nan 8.270 nan 0.000 0.429 267 E N 0.844 121.029 120.200 -0.025 0.000 2.253 267 E HA -0.245 4.102 4.350 -0.004 0.000 0.202 267 E C 1.473 178.090 176.600 0.029 0.000 1.014 267 E CA 1.870 58.262 56.400 -0.013 0.000 0.823 267 E CB -0.130 29.540 29.700 -0.050 0.000 0.736 267 E HN 0.399 nan 8.360 nan 0.000 0.478 268 A N 0.189 123.033 122.820 0.040 0.000 1.854 268 A HA -0.132 4.186 4.320 -0.004 0.000 0.214 268 A C 2.185 179.957 177.584 0.313 0.000 1.192 268 A CA 1.455 53.587 52.037 0.159 0.000 0.611 268 A CB -0.559 18.474 19.000 0.054 0.000 0.832 268 A HN 0.362 nan 8.150 nan 0.000 0.442 269 Q N -0.802 119.118 119.800 0.199 0.000 2.437 269 Q HA -0.143 4.195 4.340 -0.004 0.000 0.210 269 Q C 1.816 177.854 176.000 0.063 0.000 0.972 269 Q CA 1.085 56.959 55.803 0.118 0.000 0.903 269 Q CB -0.010 28.769 28.738 0.068 0.000 0.967 269 Q HN 0.833 nan 8.270 nan 0.000 0.486 270 E N 0.012 120.254 120.200 0.070 0.000 2.274 270 E HA -0.171 4.177 4.350 -0.004 0.000 0.194 270 E C 1.574 178.210 176.600 0.060 0.000 0.996 270 E CA 0.486 56.913 56.400 0.046 0.000 0.840 270 E CB 0.359 30.079 29.700 0.033 0.000 0.772 270 E HN 0.280 nan 8.360 nan 0.000 0.491 271 Q N 0.094 119.952 119.800 0.097 0.000 2.172 271 Q HA -0.053 4.285 4.340 -0.004 0.000 0.200 271 Q C 2.258 178.330 176.000 0.120 0.000 0.964 271 Q CA 0.666 56.535 55.803 0.109 0.000 0.855 271 Q CB -0.034 28.813 28.738 0.181 0.000 0.918 271 Q HN 0.408 nan 8.270 nan 0.000 0.444 272 L N 0.284 121.546 121.223 0.064 0.000 2.376 272 L HA -0.067 4.271 4.340 -0.004 0.000 0.219 272 L C 2.032 178.995 176.870 0.154 0.000 1.133 272 L CA 0.239 55.131 54.840 0.087 0.000 0.816 272 L CB -0.401 41.569 42.059 -0.148 0.000 0.933 272 L HN 0.150 nan 8.230 nan 0.000 0.449 273 L N -0.558 120.711 121.223 0.076 0.000 2.551 273 L HA -0.240 4.098 4.340 -0.004 0.000 0.230 273 L C 2.391 179.272 176.870 0.017 0.000 1.163 273 L CA 0.601 55.460 54.840 0.031 0.000 0.826 273 L CB -0.586 41.478 42.059 0.009 0.000 0.943 273 L HN 0.334 nan 8.230 nan 0.000 0.452 274 H N -0.390 118.631 119.070 -0.082 0.000 2.457 274 H HA -0.012 4.542 4.556 -0.003 0.000 0.294 274 H C 0.246 175.324 175.328 -0.417 0.000 1.064 274 H CA 0.776 56.643 56.048 -0.301 0.000 1.330 274 H CB 0.163 29.632 29.762 -0.488 0.000 1.395 274 H HN 0.089 nan 8.280 nan 0.000 0.541 275 F N -0.726 119.195 119.950 -0.050 0.000 2.497 275 F HA 0.211 4.736 4.527 -0.004 0.000 0.331 275 F C 0.637 176.410 175.800 -0.045 0.000 1.060 275 F CA -1.174 56.785 58.000 -0.068 0.000 0.989 275 F CB 0.374 39.358 39.000 -0.027 0.000 1.245 275 F HN 0.060 nan 8.300 nan 0.000 0.486 276 H N 4.959 124.099 119.070 0.117 0.000 3.046 276 H HA 0.032 4.586 4.556 -0.004 0.000 0.303 276 H C -1.585 173.770 175.328 0.045 0.000 1.002 276 H CA -1.490 54.588 56.048 0.051 0.000 1.460 276 H CB 1.163 30.953 29.762 0.046 0.000 1.493 276 H HN 0.278 nan 8.280 nan 0.000 0.559 277 P HA -0.261 nan 4.420 nan 0.000 0.218 277 P C 1.485 178.858 177.300 0.121 0.000 1.150 277 P CA 1.461 64.571 63.100 0.016 0.000 0.841 277 P CB 0.057 31.706 31.700 -0.085 0.000 0.784 278 H N 0.716 119.994 119.070 0.347 0.000 2.326 278 H HA -0.005 4.549 4.556 -0.004 0.000 0.301 278 H C 2.163 177.458 175.328 -0.055 0.000 1.081 278 H CA 1.473 57.585 56.048 0.107 0.000 1.334 278 H CB 0.034 29.814 29.762 0.030 0.000 1.385 278 H HN 0.042 nan 8.280 nan 0.000 0.504 279 R N 0.000 120.571 120.500 0.118 0.000 2.092 279 R HA -0.006 4.332 4.340 -0.004 0.000 0.231 279 R C 2.447 178.632 176.300 -0.192 0.000 1.119 279 R CA 0.921 57.005 56.100 -0.027 0.000 0.970 279 R CB -0.150 30.168 30.300 0.029 0.000 0.864 279 R HN 0.261 nan 8.270 nan 0.000 0.440 280 A N 0.987 123.707 122.820 -0.167 0.000 2.168 280 A HA 0.026 4.344 4.320 -0.004 0.000 0.215 280 A C 2.214 179.568 177.584 -0.384 0.000 1.152 280 A CA 1.109 52.984 52.037 -0.270 0.000 0.716 280 A CB -0.368 18.530 19.000 -0.169 0.000 0.794 280 A HN 0.379 nan 8.150 nan 0.000 0.465 281 A N 0.991 123.509 122.820 -0.503 0.000 1.903 281 A HA -0.146 4.172 4.320 -0.004 0.000 0.219 281 A C 0.242 177.208 177.584 -1.029 0.000 1.191 281 A CA 2.154 53.694 52.037 -0.828 0.000 0.638 281 A CB -1.619 16.664 19.000 -1.195 0.000 0.823 281 A HN 0.465 nan 8.150 nan 0.000 0.451 282 P HA -0.100 nan 4.420 nan 0.000 0.215 282 P C 1.601 178.710 177.300 -0.319 0.000 1.157 282 P CA 0.797 63.455 63.100 -0.737 0.000 0.863 282 P CB -0.118 31.145 31.700 -0.727 0.000 0.787 283 L N -1.232 119.822 121.223 -0.282 0.000 2.017 283 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 283 L C 2.424 179.225 176.870 -0.114 0.000 1.073 283 L CA 1.448 56.184 54.840 -0.173 0.000 0.745 283 L CB -0.879 40.947 42.059 -0.389 0.000 0.894 283 L HN -0.061 nan 8.230 nan 0.000 0.432 284 I N -0.085 120.359 120.570 -0.210 0.000 2.151 284 I HA -0.348 3.820 4.170 -0.004 0.000 0.243 284 I C 2.794 178.880 176.117 -0.052 0.000 1.080 284 I CA 1.372 62.598 61.300 -0.124 0.000 1.339 284 I CB -0.546 37.350 38.000 -0.174 0.000 1.039 284 I HN 0.243 nan 8.210 nan 0.000 0.409 285 A N 1.083 123.842 122.820 -0.101 0.000 1.828 285 A HA -0.172 4.146 4.320 -0.004 0.000 0.215 285 A C 2.287 179.944 177.584 0.121 0.000 1.203 285 A CA 1.327 53.364 52.037 0.000 0.000 0.614 285 A CB -1.149 17.917 19.000 0.110 0.000 0.844 285 A HN 0.366 nan 8.150 nan 0.000 0.445 286 L N -0.672 120.655 121.223 0.174 0.000 2.283 286 L HA -0.314 4.024 4.340 -0.004 0.000 0.217 286 L C 2.863 179.895 176.870 0.269 0.000 1.104 286 L CA 1.009 56.017 54.840 0.279 0.000 0.772 286 L CB -0.364 41.856 42.059 0.268 0.000 0.899 286 L HN 0.535 nan 8.230 nan 0.000 0.439 287 A N -0.707 122.251 122.820 0.230 0.000 1.970 287 A HA -0.123 4.194 4.320 -0.004 0.000 0.216 287 A C 1.946 179.632 177.584 0.171 0.000 1.170 287 A CA 1.213 53.384 52.037 0.225 0.000 0.645 287 A CB -0.258 18.927 19.000 0.308 0.000 0.816 287 A HN 0.443 nan 8.150 nan 0.000 0.447 288 N N -1.861 116.947 118.700 0.181 0.000 2.415 288 N HA -0.028 4.710 4.740 -0.004 0.000 0.176 288 N C 1.315 177.023 175.510 0.331 0.000 1.042 288 N CA 0.756 53.958 53.050 0.252 0.000 0.902 288 N CB -0.217 38.324 38.487 0.090 0.000 0.986 288 N HN 0.749 nan 8.380 nan 0.000 0.447 289 Y N 1.099 121.477 120.300 0.131 0.000 2.457 289 Y HA 0.103 4.651 4.550 -0.004 0.000 0.292 289 Y C 1.966 177.929 175.900 0.104 0.000 1.125 289 Y CA 0.587 58.767 58.100 0.134 0.000 1.254 289 Y CB 0.076 38.630 38.460 0.156 0.000 1.012 289 Y HN -0.086 nan 8.280 nan 0.000 0.555 290 I N -0.075 120.493 120.570 -0.004 0.000 2.277 290 I HA -0.181 3.987 4.170 -0.004 0.000 0.243 290 I C 2.603 178.584 176.117 -0.226 0.000 1.094 290 I CA 1.030 62.242 61.300 -0.146 0.000 1.393 290 I CB -0.458 37.575 38.000 0.056 0.000 1.078 290 I HN 0.276 nan 8.210 nan 0.000 0.417 291 A N 0.046 122.788 122.820 -0.131 0.000 1.968 291 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 291 A C 0.242 177.513 177.584 -0.523 0.000 1.169 291 A CA 1.155 52.983 52.037 -0.348 0.000 0.638 291 A CB -0.371 18.406 19.000 -0.372 0.000 0.812 291 A HN 0.451 nan 8.150 nan 0.000 0.446 292 Y N 0.306 120.546 120.300 -0.099 0.000 2.526 292 Y HA 0.570 5.118 4.550 -0.004 0.000 0.328 292 Y C 0.223 176.099 175.900 -0.040 0.000 0.995 292 Y CA -0.949 57.116 58.100 -0.059 0.000 1.304 292 Y CB 0.910 39.363 38.460 -0.011 0.000 1.096 292 Y HN 0.417 nan 8.280 nan 0.000 0.499 293 R N -0.693 119.798 120.500 -0.015 0.000 2.752 293 R HA 0.588 4.926 4.340 -0.004 0.000 0.271 293 R C -1.391 174.893 176.300 -0.027 0.000 1.026 293 R CA -0.970 55.106 56.100 -0.041 0.000 0.901 293 R CB 1.246 31.252 30.300 -0.489 0.000 1.243 293 R HN 0.295 nan 8.270 nan 0.000 0.463 294 D N -0.105 120.317 120.400 0.036 0.000 2.424 294 D HA 0.171 4.809 4.640 -0.004 0.000 0.220 294 D C -0.926 175.374 176.300 -0.000 0.000 1.150 294 D CA 0.113 54.127 54.000 0.022 0.000 0.831 294 D CB 0.154 40.991 40.800 0.061 0.000 0.981 294 D HN 0.630 nan 8.370 nan 0.000 0.500 295 N N 0.000 118.673 118.700 -0.044 0.000 1.763 295 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 295 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 295 N CB 0.000 38.499 38.487 0.020 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667