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 3kc4_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.965 174.900 0.109 0.000 0.946 1 G CA 0.000 45.166 45.100 0.110 0.000 0.502 2 Q N 1.241 121.104 119.800 0.105 0.000 2.347 2 Q HA 0.804 5.144 4.340 0.000 0.000 0.262 2 Q C -0.493 175.572 176.000 0.108 0.000 0.980 2 Q CA -0.615 55.242 55.803 0.090 0.000 0.867 2 Q CB 1.467 30.241 28.738 0.060 0.000 1.242 2 Q HN 0.455 nan 8.270 nan 0.000 0.453 3 K N 2.103 122.583 120.400 0.133 0.000 2.738 3 K HA 0.397 4.717 4.320 0.000 0.000 0.278 3 K C -2.406 174.325 176.600 0.218 0.000 1.069 3 K CA -0.428 55.952 56.287 0.157 0.000 0.942 3 K CB 0.850 33.492 32.500 0.235 0.000 1.381 3 K HN 0.423 nan 8.250 nan 0.000 0.399 4 V N 4.719 124.739 119.914 0.177 0.000 2.732 4 V HA 0.564 4.684 4.120 0.000 0.000 0.310 4 V C -0.331 175.958 176.094 0.324 0.000 1.053 4 V CA -0.400 62.025 62.300 0.209 0.000 0.957 4 V CB 1.221 33.099 31.823 0.091 0.000 1.018 4 V HN 0.866 nan 8.190 nan 0.000 0.452 5 H N 6.445 125.653 119.070 0.229 0.000 2.897 5 H HA 0.201 4.757 4.556 0.000 0.000 0.347 5 H C -1.872 173.528 175.328 0.119 0.000 1.068 5 H CA -1.079 55.146 56.048 0.294 0.000 1.426 5 H CB 0.938 30.835 29.762 0.225 0.000 1.410 5 H HN 0.554 nan 8.280 nan 0.000 0.597 6 P HA 0.067 nan 4.420 nan 0.000 0.270 6 P C -0.442 176.917 177.300 0.099 0.000 1.754 6 P CA -0.117 63.036 63.100 0.089 0.000 1.202 6 P CB -0.058 31.651 31.700 0.016 0.000 1.592 7 N N -1.669 117.119 118.700 0.147 0.000 2.184 7 N HA 0.102 4.842 4.740 0.000 0.000 0.206 7 N C 1.570 177.105 175.510 0.041 0.000 1.151 7 N CA -0.014 53.081 53.050 0.074 0.000 0.878 7 N CB -0.609 37.908 38.487 0.051 0.000 1.014 7 N HN -0.043 nan 8.380 nan 0.000 0.512 8 G N 0.215 109.054 108.800 0.065 0.000 2.539 8 G HA2 0.032 3.993 3.960 0.000 0.000 0.215 8 G HA3 0.032 3.993 3.960 0.000 0.000 0.215 8 G C 1.077 175.981 174.900 0.006 0.000 1.141 8 G CA -0.028 45.084 45.100 0.020 0.000 0.806 8 G HN 0.358 nan 8.290 nan 0.000 0.533 9 I N -0.351 120.228 120.570 0.015 0.000 3.860 9 I HA 0.191 4.361 4.170 0.000 0.000 0.319 9 I C 2.270 178.398 176.117 0.019 0.000 1.279 9 I CA -0.101 61.209 61.300 0.016 0.000 1.220 9 I CB 0.218 38.225 38.000 0.012 0.000 1.027 9 I HN -0.088 nan 8.210 nan 0.000 0.428 10 R N 0.808 121.313 120.500 0.008 0.000 2.075 10 R HA 0.042 4.382 4.340 0.000 0.000 0.232 10 R C 1.005 177.291 176.300 -0.023 0.000 1.126 10 R CA 0.442 56.542 56.100 -0.000 0.000 0.963 10 R CB -0.793 29.497 30.300 -0.017 0.000 0.858 10 R HN 0.307 nan 8.270 nan 0.000 0.435 11 L N 1.077 122.258 121.223 -0.071 0.000 2.540 11 L HA -0.005 4.335 4.340 0.000 0.000 0.276 11 L C 0.896 177.802 176.870 0.060 0.000 1.212 11 L CA 1.280 56.036 54.840 -0.140 0.000 0.893 11 L CB 0.438 42.405 42.059 -0.153 0.000 1.138 11 L HN 0.663 nan 8.230 nan 0.000 0.491 12 G N 3.765 112.746 108.800 0.301 0.000 2.176 12 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 12 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 12 G C 0.495 175.632 174.900 0.395 0.000 0.986 12 G CA 0.336 45.725 45.100 0.482 0.000 0.643 12 G HN 0.615 nan 8.290 nan 0.000 0.522 13 I N -0.995 119.807 120.570 0.388 0.000 4.193 13 I HA 0.297 4.467 4.170 0.000 0.000 0.287 13 I C 1.187 177.535 176.117 0.384 0.000 1.175 13 I CA 0.744 62.215 61.300 0.284 0.000 1.320 13 I CB 0.683 38.773 38.000 0.150 0.000 1.523 13 I HN 0.288 nan 8.210 nan 0.000 0.450 14 V N -1.437 118.636 119.914 0.265 0.000 3.105 14 V HA 0.723 4.843 4.120 0.000 0.000 0.311 14 V C -0.861 175.067 176.094 -0.277 0.000 1.282 14 V CA -1.167 61.221 62.300 0.148 0.000 1.065 14 V CB 1.376 33.241 31.823 0.069 0.000 1.136 14 V HN 0.254 nan 8.190 nan 0.000 0.469 15 K N -0.337 119.828 120.400 -0.392 0.000 6.750 15 K HA -0.065 4.255 4.320 0.000 0.000 0.600 15 K C -2.844 173.107 176.600 -1.081 0.000 2.563 15 K CA 0.519 56.478 56.287 -0.547 0.000 2.004 15 K CB -1.605 30.649 32.500 -0.410 0.000 2.501 15 K HN 0.816 nan 8.250 nan 0.000 0.183 16 P HA 0.113 nan 4.420 nan 0.000 0.273 16 P C -0.383 176.478 177.300 -0.733 0.000 1.252 16 P CA 0.145 62.939 63.100 -0.511 0.000 0.809 16 P CB 0.266 31.839 31.700 -0.212 0.000 1.017 17 W N -0.784 120.515 121.300 -0.001 0.000 3.075 17 W HA 0.286 4.946 4.660 0.000 0.000 0.334 17 W C 0.391 176.908 176.519 -0.003 0.000 1.243 17 W CA -0.059 57.279 57.345 -0.012 0.000 1.170 17 W CB 1.681 31.129 29.460 -0.020 0.000 1.452 17 W HN 0.270 nan 8.180 nan 0.000 0.572 18 N N -0.372 118.442 118.700 0.190 0.000 2.002 18 N HA 0.003 4.743 4.740 0.000 0.000 0.222 18 N C -0.594 174.950 175.510 0.057 0.000 1.396 18 N CA 0.289 53.421 53.050 0.137 0.000 0.725 18 N CB 0.690 39.254 38.487 0.128 0.000 1.183 18 N HN 0.236 nan 8.380 nan 0.000 0.540 19 S N -0.112 115.467 115.700 -0.202 0.000 2.885 19 S HA 0.021 4.491 4.470 0.000 0.000 0.238 19 S C -0.240 173.485 174.600 -1.459 0.000 0.766 19 S CA -0.364 57.263 58.200 -0.955 0.000 1.089 19 S CB 0.869 63.361 63.200 -1.180 0.000 1.396 19 S HN 0.148 nan 8.310 nan 0.000 0.509 20 T N 4.784 119.007 114.554 -0.552 0.000 2.825 20 T HA 0.343 4.693 4.350 0.000 0.000 0.270 20 T C -0.579 174.096 174.700 -0.042 0.000 0.919 20 T CA 0.417 62.362 62.100 -0.258 0.000 1.159 20 T CB -0.520 68.300 68.868 -0.080 0.000 0.889 20 T HN 0.585 nan 8.240 nan 0.000 0.565 21 W N 3.106 124.438 121.300 0.054 0.000 3.399 21 W HA 0.239 4.899 4.660 0.000 0.000 0.326 21 W C -2.523 174.099 176.519 0.172 0.000 0.779 21 W CA -1.499 55.878 57.345 0.053 0.000 0.826 21 W CB -0.481 28.954 29.460 -0.041 0.000 1.318 21 W HN 0.337 nan 8.180 nan 0.000 0.521 22 F N 1.545 121.746 119.950 0.419 0.000 2.613 22 F HA 0.809 5.336 4.527 0.000 0.000 0.342 22 F C 0.298 176.347 175.800 0.416 0.000 1.066 22 F CA -0.730 57.535 58.000 0.441 0.000 1.002 22 F CB 2.083 41.252 39.000 0.283 0.000 1.319 22 F HN 0.655 nan 8.300 nan 0.000 0.495 23 A N 2.413 125.273 122.820 0.068 0.000 2.701 23 A HA 0.265 4.585 4.320 0.000 0.000 0.197 23 A C -0.072 177.440 177.584 -0.120 0.000 1.464 23 A CA 0.063 52.096 52.037 -0.006 0.000 1.393 23 A CB -1.045 17.922 19.000 -0.055 0.000 1.108 23 A HN 0.784 nan 8.150 nan 0.000 0.570 24 N N 0.252 118.679 118.700 -0.456 0.000 2.909 24 N HA -0.199 4.541 4.740 0.000 0.000 0.242 24 N C 0.510 175.853 175.510 -0.279 0.000 0.975 24 N CA 2.850 55.702 53.050 -0.330 0.000 0.921 24 N CB -2.256 36.168 38.487 -0.105 0.000 1.112 24 N HN 1.858 nan 8.380 nan 0.000 0.581 25 T N -3.495 110.885 114.554 -0.289 0.000 4.096 25 T HA -0.319 4.031 4.350 0.000 0.000 0.343 25 T C 0.534 175.192 174.700 -0.070 0.000 0.756 25 T CA 2.297 64.266 62.100 -0.218 0.000 1.914 25 T CB -2.027 66.669 68.868 -0.286 0.000 1.873 25 T HN 0.956 nan 8.240 nan 0.000 0.850 26 K N -1.702 118.713 120.400 0.026 0.000 2.473 26 K HA 0.296 4.616 4.320 0.000 0.000 0.183 26 K C 1.214 177.841 176.600 0.045 0.000 1.854 26 K CA -0.032 56.270 56.287 0.025 0.000 1.084 26 K CB 0.182 32.677 32.500 -0.008 0.000 1.684 26 K HN 0.338 nan 8.250 nan 0.000 0.565 27 E N 0.337 120.570 120.200 0.055 0.000 2.434 27 E HA 0.185 4.535 4.350 0.000 0.000 0.207 27 E C 0.851 177.462 176.600 0.018 0.000 0.929 27 E CA -0.228 56.175 56.400 0.005 0.000 1.001 27 E CB 0.039 29.713 29.700 -0.043 0.000 1.016 27 E HN 0.080 nan 8.360 nan 0.000 0.502 28 F N 2.590 122.516 119.950 -0.040 0.000 2.054 28 F HA -0.405 4.122 4.527 0.000 0.000 0.294 28 F C 2.290 178.147 175.800 0.094 0.000 1.126 28 F CA 2.153 60.224 58.000 0.118 0.000 1.226 28 F CB -0.746 38.321 39.000 0.111 0.000 0.947 28 F HN 0.050 nan 8.300 nan 0.000 0.509 29 A N -0.448 122.595 122.820 0.373 0.000 1.884 29 A HA -0.367 3.953 4.320 0.000 0.000 0.219 29 A C 1.939 179.581 177.584 0.097 0.000 1.197 29 A CA 2.491 54.657 52.037 0.215 0.000 0.637 29 A CB -1.567 17.497 19.000 0.107 0.000 0.827 29 A HN 0.611 nan 8.150 nan 0.000 0.450 30 D N -0.659 119.759 120.400 0.030 0.000 2.108 30 D HA -0.209 4.431 4.640 0.000 0.000 0.190 30 D C 1.596 177.835 176.300 -0.102 0.000 0.995 30 D CA 2.066 56.044 54.000 -0.037 0.000 0.834 30 D CB -0.474 40.294 40.800 -0.053 0.000 0.967 30 D HN 0.545 nan 8.370 nan 0.000 0.446 31 N N -0.732 117.887 118.700 -0.135 0.000 2.258 31 N HA -0.125 4.615 4.740 0.000 0.000 0.187 31 N C 1.686 177.029 175.510 -0.278 0.000 1.012 31 N CA 0.773 53.691 53.050 -0.220 0.000 0.870 31 N CB -0.083 38.202 38.487 -0.338 0.000 0.977 31 N HN 0.278 nan 8.380 nan 0.000 0.434 32 L N 0.214 121.292 121.223 -0.242 0.000 1.937 32 L HA -0.188 4.152 4.340 0.000 0.000 0.213 32 L C 2.107 178.137 176.870 -1.399 0.000 1.077 32 L CA 1.330 55.817 54.840 -0.589 0.000 0.758 32 L CB -0.650 41.374 42.059 -0.059 0.000 0.888 32 L HN 0.157 nan 8.230 nan 0.000 0.433 33 D N -0.106 119.904 120.400 -0.650 0.000 2.116 33 D HA -0.169 4.471 4.640 0.000 0.000 0.193 33 D C 2.270 178.386 176.300 -0.307 0.000 0.998 33 D CA 1.667 55.459 54.000 -0.348 0.000 0.836 33 D CB 0.042 40.813 40.800 -0.049 0.000 0.951 33 D HN 0.162 nan 8.370 nan 0.000 0.449 34 S N 0.232 115.778 115.700 -0.256 0.000 2.365 34 S HA -0.220 4.250 4.470 0.000 0.000 0.225 34 S C 1.633 176.147 174.600 -0.144 0.000 1.039 34 S CA 1.443 59.551 58.200 -0.154 0.000 1.033 34 S CB -0.474 62.642 63.200 -0.140 0.000 0.887 34 S HN 0.417 nan 8.310 nan 0.000 0.447 35 D N 0.839 121.092 120.400 -0.246 0.000 2.092 35 D HA -0.147 4.493 4.640 0.000 0.000 0.193 35 D C 1.771 178.092 176.300 0.035 0.000 0.994 35 D CA 1.324 55.256 54.000 -0.114 0.000 0.828 35 D CB -0.310 40.417 40.800 -0.121 0.000 0.963 35 D HN 0.510 nan 8.370 nan 0.000 0.450 36 F N 0.845 120.790 119.950 -0.008 0.000 2.192 36 F HA -0.175 4.352 4.527 0.000 0.000 0.301 36 F C 2.657 178.375 175.800 -0.136 0.000 1.079 36 F CA 0.545 58.517 58.000 -0.047 0.000 1.303 36 F CB -0.121 38.866 39.000 -0.022 0.000 1.024 36 F HN -0.067 nan 8.300 nan 0.000 0.494 37 K N 0.620 121.041 120.400 0.036 0.000 2.015 37 K HA -0.220 4.100 4.320 0.000 0.000 0.216 37 K C 1.936 178.181 176.600 -0.592 0.000 1.052 37 K CA 1.871 58.081 56.287 -0.127 0.000 0.937 37 K CB -0.824 31.729 32.500 0.089 0.000 0.719 37 K HN 0.062 nan 8.250 nan 0.000 0.446 38 V N 1.694 121.473 119.914 -0.225 0.000 2.282 38 V HA -0.292 3.828 4.120 0.000 0.000 0.249 38 V C 2.278 178.190 176.094 -0.304 0.000 1.057 38 V CA 1.791 63.991 62.300 -0.166 0.000 1.032 38 V CB -0.532 31.318 31.823 0.046 0.000 0.645 38 V HN 0.324 nan 8.190 nan 0.000 0.447 39 R N -0.417 119.970 120.500 -0.188 0.000 2.120 39 R HA -0.206 4.134 4.340 0.000 0.000 0.234 39 R C 2.313 178.518 176.300 -0.160 0.000 1.123 39 R CA 1.539 57.578 56.100 -0.103 0.000 0.975 39 R CB -0.358 29.933 30.300 -0.015 0.000 0.866 39 R HN 0.644 nan 8.270 nan 0.000 0.446 40 Q N -0.198 119.408 119.800 -0.324 0.000 2.016 40 Q HA -0.158 4.183 4.340 0.000 0.000 0.200 40 Q C 1.887 177.797 176.000 -0.149 0.000 0.978 40 Q CA 1.813 57.455 55.803 -0.268 0.000 0.833 40 Q CB -0.322 28.189 28.738 -0.379 0.000 0.895 40 Q HN 0.508 nan 8.270 nan 0.000 0.427 41 Y N 0.809 121.129 120.300 0.032 0.000 2.128 41 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 41 Y C 2.231 178.143 175.900 0.020 0.000 1.154 41 Y CA 0.358 58.472 58.100 0.024 0.000 1.149 41 Y CB -0.401 38.072 38.460 0.023 0.000 0.976 41 Y HN 0.047 nan 8.280 nan 0.000 0.505 42 L N 0.141 121.431 121.223 0.112 0.000 1.941 42 L HA -0.300 4.040 4.340 0.000 0.000 0.224 42 L C 2.795 179.698 176.870 0.054 0.000 1.081 42 L CA 2.357 57.241 54.840 0.073 0.000 0.784 42 L CB -1.496 40.583 42.059 0.034 0.000 0.894 42 L HN 0.374 nan 8.230 nan 0.000 0.436 43 T N -2.355 112.218 114.554 0.032 0.000 2.802 43 T HA -0.272 4.078 4.350 0.000 0.000 0.269 43 T C 1.836 176.557 174.700 0.034 0.000 1.062 43 T CA 1.582 63.697 62.100 0.026 0.000 1.133 43 T CB -0.291 68.582 68.868 0.009 0.000 0.852 43 T HN 0.213 nan 8.240 nan 0.000 0.485 44 K N 1.520 121.952 120.400 0.053 0.000 2.076 44 K HA -0.027 4.293 4.320 0.000 0.000 0.204 44 K C 1.947 178.580 176.600 0.055 0.000 1.051 44 K CA 1.386 57.709 56.287 0.060 0.000 0.949 44 K CB -0.203 32.353 32.500 0.094 0.000 0.726 44 K HN 0.521 nan 8.250 nan 0.000 0.443 45 E N 0.563 120.801 120.200 0.064 0.000 2.482 45 E HA 0.071 4.421 4.350 0.000 0.000 0.196 45 E C 0.162 176.784 176.600 0.037 0.000 1.047 45 E CA -0.041 56.389 56.400 0.050 0.000 0.869 45 E CB 0.223 29.957 29.700 0.057 0.000 0.836 45 E HN 0.195 nan 8.360 nan 0.000 0.520 46 L N -0.360 120.885 121.223 0.035 0.000 2.379 46 L HA 0.491 4.832 4.340 0.000 0.000 0.269 46 L C 0.562 177.446 176.870 0.024 0.000 1.084 46 L CA -0.315 54.541 54.840 0.027 0.000 0.802 46 L CB 1.480 43.554 42.059 0.025 0.000 1.175 46 L HN -0.008 nan 8.230 nan 0.000 0.448 47 A N 1.136 123.968 122.820 0.020 0.000 2.487 47 A HA 0.113 4.433 4.320 0.000 0.000 0.192 47 A C 1.034 178.627 177.584 0.016 0.000 1.709 47 A CA -0.320 51.728 52.037 0.018 0.000 1.105 47 A CB 0.086 19.097 19.000 0.018 0.000 1.081 47 A HN 0.730 nan 8.150 nan 0.000 0.445 48 K N 0.247 120.656 120.400 0.015 0.000 2.379 48 K HA 0.532 4.852 4.320 0.000 0.000 0.194 48 K C 0.452 177.061 176.600 0.014 0.000 1.031 48 K CA 0.962 57.257 56.287 0.014 0.000 1.037 48 K CB 0.624 33.131 32.500 0.013 0.000 0.824 48 K HN 0.576 nan 8.250 nan 0.000 0.516 49 A N 0.878 123.707 122.820 0.015 0.000 2.594 49 A HA 0.341 4.661 4.320 0.000 0.000 0.296 49 A C -0.765 176.827 177.584 0.015 0.000 1.061 49 A CA -0.900 51.146 52.037 0.015 0.000 0.689 49 A CB 1.057 20.067 19.000 0.016 0.000 1.280 49 A HN 0.097 nan 8.150 nan 0.000 0.406 50 S N 0.579 116.286 115.700 0.012 0.000 2.549 50 S HA 0.430 4.900 4.470 0.000 0.000 0.286 50 S C 0.434 175.040 174.600 0.009 0.000 1.314 50 S CA 0.085 58.289 58.200 0.007 0.000 1.062 50 S CB 0.330 63.530 63.200 0.001 0.000 0.865 50 S HN 1.956 nan 8.310 nan 0.000 0.498 51 V N 0.867 120.784 119.914 0.005 0.000 2.567 51 V HA 0.699 4.819 4.120 0.000 0.000 0.289 51 V C 0.183 176.275 176.094 -0.003 0.000 1.049 51 V CA -0.751 61.559 62.300 0.015 0.000 0.969 51 V CB 1.009 32.843 31.823 0.018 0.000 0.995 51 V HN 0.880 nan 8.190 nan 0.000 0.471 52 S N 2.681 118.390 115.700 0.015 0.000 2.651 52 S HA 0.525 4.996 4.470 0.000 0.000 0.291 52 S C 0.112 174.660 174.600 -0.086 0.000 1.141 52 S CA -0.823 57.355 58.200 -0.038 0.000 1.027 52 S CB 1.122 64.310 63.200 -0.020 0.000 1.043 52 S HN 0.942 nan 8.310 nan 0.000 0.530 53 R N 1.643 122.035 120.500 -0.180 0.000 2.501 53 R HA 0.018 4.358 4.340 0.000 0.000 0.319 53 R C -0.513 175.623 176.300 -0.274 0.000 0.913 53 R CA 0.317 56.291 56.100 -0.210 0.000 1.104 53 R CB -0.290 29.876 30.300 -0.224 0.000 0.901 53 R HN 0.594 nan 8.270 nan 0.000 0.407 54 I N 6.804 127.326 120.570 -0.080 0.000 2.325 54 I HA 0.214 4.384 4.170 0.000 0.000 0.291 54 I C -0.655 175.483 176.117 0.036 0.000 1.019 54 I CA -0.516 60.842 61.300 0.097 0.000 1.302 54 I CB 0.843 38.909 38.000 0.110 0.000 1.401 54 I HN 0.479 nan 8.210 nan 0.000 0.485 55 V N 5.979 125.982 119.914 0.148 0.000 3.188 55 V HA 0.690 4.810 4.120 0.000 0.000 0.305 55 V C -0.668 175.548 176.094 0.203 0.000 1.232 55 V CA -0.825 61.539 62.300 0.107 0.000 1.043 55 V CB 1.813 33.648 31.823 0.021 0.000 1.068 55 V HN 0.719 nan 8.190 nan 0.000 0.439 56 I N -1.891 118.776 120.570 0.162 0.000 2.918 56 I HA 0.579 4.749 4.170 0.000 0.000 0.301 56 I C 0.732 176.951 176.117 0.170 0.000 1.312 56 I CA -0.621 60.776 61.300 0.163 0.000 1.007 56 I CB 2.532 40.625 38.000 0.155 0.000 1.281 56 I HN 0.860 nan 8.210 nan 0.000 0.440 57 E N 3.200 123.500 120.200 0.165 0.000 2.046 57 E HA 0.027 4.377 4.350 0.000 0.000 0.190 57 E C -0.205 176.515 176.600 0.199 0.000 0.982 57 E CA 0.584 57.088 56.400 0.174 0.000 0.800 57 E CB 0.233 30.019 29.700 0.143 0.000 0.756 57 E HN 0.622 nan 8.360 nan 0.000 0.449 58 R N 0.789 121.425 120.500 0.226 0.000 2.690 58 R HA -0.088 4.252 4.340 0.000 0.000 0.306 58 R C -2.557 173.962 176.300 0.365 0.000 0.979 58 R CA 0.402 56.700 56.100 0.329 0.000 0.761 58 R CB -1.351 29.283 30.300 0.556 0.000 2.077 58 R HN 0.301 nan 8.270 nan 0.000 0.486 59 P HA 0.194 nan 4.420 nan 0.000 0.284 59 P C 0.052 177.443 177.300 0.152 0.000 1.432 59 P CA 0.376 63.591 63.100 0.191 0.000 0.929 59 P CB 1.544 33.306 31.700 0.103 0.000 1.158 60 A N 4.006 126.967 122.820 0.236 0.000 2.687 60 A HA -0.257 4.064 4.320 0.000 0.000 0.299 60 A C 0.388 177.764 177.584 -0.348 0.000 1.497 60 A CA 1.019 53.019 52.037 -0.062 0.000 0.751 60 A CB -2.564 16.408 19.000 -0.047 0.000 1.048 60 A HN 0.634 nan 8.150 nan 0.000 0.464 61 K N -2.146 117.973 120.400 -0.470 0.000 4.215 61 K HA -0.091 4.229 4.320 0.000 0.000 0.318 61 K C -0.423 176.080 176.600 -0.161 0.000 1.077 61 K CA 0.888 56.890 56.287 -0.474 0.000 0.979 61 K CB -1.829 30.158 32.500 -0.855 0.000 1.497 61 K HN 1.083 nan 8.250 nan 0.000 0.436 62 S N 1.356 117.064 115.700 0.013 0.000 2.619 62 S HA 0.431 4.902 4.470 0.000 0.000 0.280 62 S C -0.252 174.387 174.600 0.065 0.000 1.150 62 S CA -0.890 57.318 58.200 0.014 0.000 0.978 62 S CB 1.935 65.144 63.200 0.014 0.000 1.041 62 S HN 0.432 nan 8.310 nan 0.000 0.485 63 I N 3.009 123.607 120.570 0.047 0.000 2.696 63 I HA 0.288 4.458 4.170 0.000 0.000 0.284 63 I C 0.516 176.661 176.117 0.047 0.000 1.129 63 I CA -0.139 61.199 61.300 0.063 0.000 1.410 63 I CB 0.423 38.456 38.000 0.056 0.000 1.399 63 I HN 0.696 nan 8.210 nan 0.000 0.579 64 R N 4.972 125.500 120.500 0.047 0.000 2.616 64 R HA 0.254 4.594 4.340 0.000 0.000 0.427 64 R C -0.273 176.034 176.300 0.011 0.000 1.030 64 R CA -0.230 55.889 56.100 0.031 0.000 1.133 64 R CB 0.617 30.942 30.300 0.041 0.000 1.444 64 R HN 0.573 nan 8.270 nan 0.000 0.578 65 V N 0.844 120.766 119.914 0.013 0.000 5.306 65 V HA -0.229 3.891 4.120 0.000 0.000 0.296 65 V C -0.219 175.858 176.094 -0.029 0.000 0.463 65 V CA 1.682 63.983 62.300 0.001 0.000 0.715 65 V CB -2.249 29.575 31.823 0.001 0.000 0.548 65 V HN 0.422 nan 8.190 nan 0.000 1.307 66 T N 2.123 116.654 114.554 -0.037 0.000 2.743 66 T HA 0.721 5.071 4.350 0.000 0.000 0.292 66 T C -0.244 174.375 174.700 -0.135 0.000 0.972 66 T CA -0.152 61.871 62.100 -0.128 0.000 0.967 66 T CB 1.804 70.612 68.868 -0.101 0.000 0.926 66 T HN 0.511 nan 8.240 nan 0.000 0.459 67 I N 3.656 124.104 120.570 -0.203 0.000 2.500 67 I HA 0.402 4.572 4.170 0.000 0.000 0.286 67 I C -1.079 174.933 176.117 -0.176 0.000 1.063 67 I CA -0.799 60.440 61.300 -0.102 0.000 1.062 67 I CB 1.052 39.033 38.000 -0.031 0.000 1.223 67 I HN 0.591 nan 8.210 nan 0.000 0.435 68 H N 4.334 123.403 119.070 -0.001 0.000 2.481 68 H HA 0.836 5.392 4.556 0.000 0.000 0.339 68 H C -0.158 175.166 175.328 -0.006 0.000 1.131 68 H CA -0.172 55.874 56.048 -0.003 0.000 1.301 68 H CB 1.343 31.100 29.762 -0.010 0.000 1.476 68 H HN 0.636 nan 8.280 nan 0.000 0.529 69 T N -1.636 112.986 114.554 0.114 0.000 2.956 69 T HA 0.556 4.906 4.350 0.000 0.000 0.312 69 T C 0.881 175.612 174.700 0.053 0.000 1.151 69 T CA -0.521 61.615 62.100 0.061 0.000 1.024 69 T CB 1.703 70.591 68.868 0.033 0.000 1.140 69 T HN 0.600 nan 8.240 nan 0.000 0.473 70 A N 1.782 124.622 122.820 0.034 0.000 1.877 70 A HA 0.140 4.460 4.320 0.000 0.000 0.216 70 A C 1.072 178.669 177.584 0.021 0.000 1.186 70 A CA 0.920 52.971 52.037 0.023 0.000 0.620 70 A CB -0.379 18.629 19.000 0.013 0.000 0.822 70 A HN 0.734 nan 8.150 nan 0.000 0.443 71 R N -0.244 120.267 120.500 0.019 0.000 2.310 71 R HA 0.324 4.664 4.340 0.000 0.000 0.316 71 R C -2.272 174.038 176.300 0.015 0.000 1.004 71 R CA -1.831 54.278 56.100 0.016 0.000 0.900 71 R CB 1.159 31.466 30.300 0.013 0.000 1.152 71 R HN 0.243 nan 8.270 nan 0.000 0.513 72 P HA -0.095 nan 4.420 nan 0.000 0.230 72 P C 0.915 178.221 177.300 0.009 0.000 1.158 72 P CA 0.847 63.953 63.100 0.011 0.000 0.769 72 P CB 0.391 32.097 31.700 0.011 0.000 0.807 73 G N -0.132 108.673 108.800 0.009 0.000 2.559 73 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 73 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 73 G C 1.386 176.291 174.900 0.008 0.000 1.126 73 G CA 0.334 45.439 45.100 0.008 0.000 0.778 73 G HN 0.319 nan 8.290 nan 0.000 0.543 74 I N -0.861 119.714 120.570 0.008 0.000 4.124 74 I HA 0.081 4.251 4.170 0.000 0.000 0.311 74 I C 2.242 178.364 176.117 0.008 0.000 1.259 74 I CA 0.044 61.349 61.300 0.008 0.000 1.315 74 I CB 0.437 38.442 38.000 0.009 0.000 1.223 74 I HN -0.086 nan 8.210 nan 0.000 0.441 75 V N 0.966 120.885 119.914 0.008 0.000 2.427 75 V HA -0.139 3.981 4.120 0.000 0.000 0.248 75 V C 1.729 177.826 176.094 0.006 0.000 1.051 75 V CA 1.954 64.258 62.300 0.008 0.000 1.048 75 V CB 0.113 31.941 31.823 0.008 0.000 0.666 75 V HN 0.491 nan 8.190 nan 0.000 0.456 76 I N -1.437 119.135 120.570 0.004 0.000 4.604 76 I HA 0.291 4.461 4.170 0.000 0.000 0.384 76 I C 1.601 177.720 176.117 0.003 0.000 1.155 76 I CA 0.827 62.129 61.300 0.003 0.000 1.313 76 I CB 0.111 38.111 38.000 -0.000 0.000 2.167 76 I HN 0.058 nan 8.210 nan 0.000 0.704 77 G N 1.007 109.810 108.800 0.005 0.000 2.920 77 G HA2 0.069 4.029 3.960 0.000 0.000 0.208 77 G HA3 0.069 4.029 3.960 0.000 0.000 0.208 77 G C 0.529 175.432 174.900 0.005 0.000 1.159 77 G CA 0.116 45.219 45.100 0.005 0.000 0.784 77 G HN 0.236 nan 8.290 nan 0.000 0.535 78 K N 0.795 121.198 120.400 0.005 0.000 2.463 78 K HA 0.480 4.800 4.320 0.000 0.000 0.255 78 K C -0.730 175.873 176.600 0.005 0.000 0.942 78 K CA -0.638 55.652 56.287 0.005 0.000 0.814 78 K CB 1.872 34.375 32.500 0.006 0.000 1.122 78 K HN 0.117 nan 8.250 nan 0.000 0.425 79 K N -0.216 120.187 120.400 0.004 0.000 5.504 79 K HA -0.174 4.146 4.320 0.000 0.000 0.578 79 K C 0.340 176.942 176.600 0.003 0.000 2.575 79 K CA 0.531 56.820 56.287 0.004 0.000 2.024 79 K CB -0.614 31.889 32.500 0.004 0.000 2.552 79 K HN 0.986 nan 8.250 nan 0.000 0.185 80 G N 0.917 109.719 108.800 0.003 0.000 3.342 80 G HA2 0.058 4.018 3.960 0.000 0.000 0.252 80 G HA3 0.058 4.018 3.960 0.000 0.000 0.252 80 G C 0.661 175.562 174.900 0.002 0.000 1.011 80 G CA 0.086 45.187 45.100 0.002 0.000 0.869 80 G HN 0.598 nan 8.290 nan 0.000 0.514 81 E N 1.425 121.626 120.200 0.002 0.000 2.086 81 E HA -0.182 4.168 4.350 0.000 0.000 0.200 81 E C 1.585 178.187 176.600 0.003 0.000 1.012 81 E CA 1.506 57.907 56.400 0.003 0.000 0.812 81 E CB 0.011 29.713 29.700 0.003 0.000 0.743 81 E HN 0.360 nan 8.360 nan 0.000 0.453 82 D N 0.630 121.032 120.400 0.004 0.000 2.137 82 D HA -0.196 4.444 4.640 0.000 0.000 0.193 82 D C 2.316 178.619 176.300 0.006 0.000 0.993 82 D CA 2.085 56.088 54.000 0.006 0.000 0.846 82 D CB -0.929 39.874 40.800 0.006 0.000 0.990 82 D HN 0.258 nan 8.370 nan 0.000 0.448 83 V N 0.013 119.929 119.914 0.004 0.000 2.380 83 V HA -0.288 3.832 4.120 0.000 0.000 0.251 83 V C 2.074 178.170 176.094 0.004 0.000 1.063 83 V CA 2.034 64.336 62.300 0.002 0.000 1.055 83 V CB -1.070 30.752 31.823 -0.003 0.000 0.657 83 V HN 0.142 nan 8.190 nan 0.000 0.455 84 E N 1.060 121.262 120.200 0.003 0.000 2.033 84 E HA -0.266 4.084 4.350 0.000 0.000 0.199 84 E C 2.253 178.856 176.600 0.005 0.000 1.011 84 E CA 1.905 58.306 56.400 0.003 0.000 0.815 84 E CB -0.385 29.316 29.700 0.002 0.000 0.755 84 E HN 0.656 nan 8.360 nan 0.000 0.451 85 K N 0.748 121.151 120.400 0.005 0.000 2.074 85 K HA -0.166 4.154 4.320 0.000 0.000 0.209 85 K C 2.276 178.883 176.600 0.011 0.000 1.048 85 K CA 1.261 57.552 56.287 0.007 0.000 0.926 85 K CB -0.264 32.239 32.500 0.006 0.000 0.713 85 K HN 0.124 nan 8.250 nan 0.000 0.444 86 L N 0.722 121.954 121.223 0.014 0.000 2.027 86 L HA -0.153 4.187 4.340 0.000 0.000 0.206 86 L C 2.433 179.317 176.870 0.023 0.000 1.074 86 L CA 1.194 56.048 54.840 0.023 0.000 0.745 86 L CB -0.593 41.480 42.059 0.023 0.000 0.898 86 L HN 0.168 nan 8.230 nan 0.000 0.433 87 R N 0.566 121.075 120.500 0.015 0.000 2.154 87 R HA -0.247 4.093 4.340 0.000 0.000 0.248 87 R C 2.227 178.535 176.300 0.014 0.000 1.155 87 R CA 1.701 57.809 56.100 0.013 0.000 0.979 87 R CB -0.512 29.792 30.300 0.007 0.000 0.869 87 R HN 0.430 nan 8.270 nan 0.000 0.452 88 K N 1.259 121.666 120.400 0.012 0.000 1.991 88 K HA -0.088 4.232 4.320 0.000 0.000 0.207 88 K C 2.087 178.696 176.600 0.015 0.000 1.045 88 K CA 1.290 57.582 56.287 0.009 0.000 0.937 88 K CB -0.025 32.478 32.500 0.005 0.000 0.720 88 K HN -0.028 nan 8.250 nan 0.000 0.438 89 V N 1.575 121.501 119.914 0.020 0.000 2.317 89 V HA -0.292 3.828 4.120 0.000 0.000 0.251 89 V C 2.493 178.619 176.094 0.054 0.000 1.065 89 V CA 1.854 64.173 62.300 0.031 0.000 1.049 89 V CB -0.459 31.384 31.823 0.034 0.000 0.651 89 V HN 0.205 nan 8.190 nan 0.000 0.450 90 V N 0.221 120.169 119.914 0.056 0.000 2.233 90 V HA -0.314 3.806 4.120 0.000 0.000 0.247 90 V C 2.764 178.887 176.094 0.048 0.000 1.050 90 V CA 2.258 64.596 62.300 0.063 0.000 1.010 90 V CB -1.335 30.516 31.823 0.046 0.000 0.637 90 V HN 0.582 nan 8.190 nan 0.000 0.444 91 A N 0.113 122.949 122.820 0.028 0.000 1.927 91 A HA -0.321 3.999 4.320 0.000 0.000 0.220 91 A C 1.946 179.540 177.584 0.015 0.000 1.185 91 A CA 2.385 54.431 52.037 0.015 0.000 0.639 91 A CB -0.739 18.265 19.000 0.006 0.000 0.820 91 A HN 0.634 nan 8.150 nan 0.000 0.451 92 D N 0.109 120.521 120.400 0.021 0.000 2.077 92 D HA -0.124 4.516 4.640 0.000 0.000 0.196 92 D C 2.027 178.345 176.300 0.030 0.000 0.986 92 D CA 1.486 55.496 54.000 0.017 0.000 0.829 92 D CB -0.399 40.407 40.800 0.010 0.000 0.983 92 D HN 0.423 nan 8.370 nan 0.000 0.453 93 I N 1.455 122.064 120.570 0.065 0.000 2.141 93 I HA -0.023 4.147 4.170 0.000 0.000 0.236 93 I C 1.469 177.639 176.117 0.088 0.000 1.071 93 I CA 0.167 61.532 61.300 0.108 0.000 1.345 93 I CB -1.754 36.395 38.000 0.248 0.000 1.066 93 I HN -0.183 nan 8.210 nan 0.000 0.406 94 A N 1.116 123.982 122.820 0.077 0.000 2.498 94 A HA 0.380 4.700 4.320 0.000 0.000 0.239 94 A C 1.270 178.851 177.584 -0.005 0.000 1.068 94 A CA 0.473 52.529 52.037 0.031 0.000 0.766 94 A CB -0.171 18.843 19.000 0.023 0.000 1.003 94 A HN 0.530 nan 8.150 nan 0.000 0.497 95 G N 0.613 109.390 108.800 -0.039 0.000 3.383 95 G HA2 0.430 4.390 3.960 0.000 0.000 0.251 95 G HA3 0.430 4.390 3.960 0.000 0.000 0.251 95 G C 0.145 174.990 174.900 -0.093 0.000 1.203 95 G CA 0.717 45.779 45.100 -0.064 0.000 0.852 95 G HN 1.574 nan 8.290 nan 0.000 0.531 96 V N -3.847 116.021 119.914 -0.076 0.000 3.114 96 V HA 0.799 4.919 4.120 0.000 0.000 0.308 96 V C -2.922 173.146 176.094 -0.044 0.000 1.168 96 V CA -2.850 59.399 62.300 -0.085 0.000 1.015 96 V CB 2.649 34.412 31.823 -0.101 0.000 1.050 96 V HN -0.067 nan 8.190 nan 0.000 0.433 97 P HA 0.515 nan 4.420 nan 0.000 0.290 97 P C -0.432 176.864 177.300 -0.006 0.000 1.275 97 P CA -0.250 62.836 63.100 -0.022 0.000 0.841 97 P CB 1.749 33.432 31.700 -0.029 0.000 1.042 98 A N 3.347 126.168 122.820 0.002 0.000 2.520 98 A HA 0.287 4.607 4.320 0.000 0.000 0.245 98 A C 0.110 177.697 177.584 0.005 0.000 1.072 98 A CA 0.380 52.422 52.037 0.009 0.000 0.761 98 A CB -0.347 18.660 19.000 0.011 0.000 1.004 98 A HN 0.467 nan 8.150 nan 0.000 0.499 99 Q N 1.189 120.994 119.800 0.008 0.000 2.340 99 Q HA 0.314 4.654 4.340 0.000 0.000 0.276 99 Q C -0.913 175.091 176.000 0.007 0.000 1.048 99 Q CA -0.507 55.300 55.803 0.007 0.000 0.832 99 Q CB 2.224 30.968 28.738 0.010 0.000 1.373 99 Q HN 0.827 nan 8.270 nan 0.000 0.409 100 I N 1.819 122.392 120.570 0.005 0.000 2.452 100 I HA 0.114 4.284 4.170 0.000 0.000 0.287 100 I C -0.310 175.809 176.117 0.003 0.000 1.079 100 I CA 0.698 61.998 61.300 0.002 0.000 1.387 100 I CB 0.107 38.107 38.000 0.000 0.000 1.404 100 I HN 0.730 nan 8.210 nan 0.000 0.522 101 N N 5.745 124.443 118.700 -0.002 0.000 2.706 101 N HA 0.181 4.921 4.740 0.000 0.000 0.219 101 N C -0.626 174.870 175.510 -0.023 0.000 1.336 101 N CA -0.412 52.638 53.050 -0.000 0.000 1.663 101 N CB 0.206 38.703 38.487 0.017 0.000 1.373 101 N HN 0.607 nan 8.380 nan 0.000 0.619 102 I N 1.458 122.005 120.570 -0.039 0.000 2.710 102 I HA 0.381 4.551 4.170 0.000 0.000 0.286 102 I C -0.324 175.733 176.117 -0.101 0.000 1.181 102 I CA 0.279 61.530 61.300 -0.081 0.000 1.430 102 I CB 0.474 38.437 38.000 -0.062 0.000 1.367 102 I HN 0.262 nan 8.210 nan 0.000 0.577 103 A N 7.447 130.142 122.820 -0.209 0.000 2.488 103 A HA 0.711 5.031 4.320 0.000 0.000 0.298 103 A C -1.310 176.107 177.584 -0.279 0.000 1.044 103 A CA -0.597 51.336 52.037 -0.173 0.000 0.693 103 A CB 1.365 20.313 19.000 -0.087 0.000 1.272 103 A HN 0.744 nan 8.150 nan 0.000 0.402 104 E N 1.291 121.461 120.200 -0.050 0.000 2.352 104 E HA 0.548 4.898 4.350 0.000 0.000 0.280 104 E C -1.134 175.517 176.600 0.085 0.000 0.930 104 E CA -1.035 55.386 56.400 0.035 0.000 0.765 104 E CB 1.526 31.224 29.700 -0.003 0.000 1.219 104 E HN 0.327 nan 8.360 nan 0.000 0.434 105 V N 2.417 122.401 119.914 0.116 0.000 2.872 105 V HA 0.011 4.131 4.120 0.000 0.000 0.307 105 V C 1.112 177.232 176.094 0.043 0.000 1.072 105 V CA -0.133 62.211 62.300 0.074 0.000 1.148 105 V CB 0.382 32.238 31.823 0.055 0.000 0.954 105 V HN 0.706 nan 8.190 nan 0.000 0.490 106 R N 1.849 122.368 120.500 0.032 0.000 2.335 106 R HA 0.156 4.496 4.340 0.000 0.000 0.210 106 R C 0.441 176.751 176.300 0.016 0.000 0.892 106 R CA 0.076 56.189 56.100 0.022 0.000 1.048 106 R CB -0.058 30.254 30.300 0.019 0.000 1.067 106 R HN 0.835 nan 8.270 nan 0.000 0.524 107 K N 1.186 121.595 120.400 0.015 0.000 2.156 107 K HA 0.442 4.762 4.320 0.000 0.000 0.250 107 K C -2.230 174.376 176.600 0.010 0.000 0.955 107 K CA -1.673 54.620 56.287 0.010 0.000 0.855 107 K CB 2.226 34.729 32.500 0.006 0.000 1.101 107 K HN -0.281 nan 8.250 nan 0.000 0.434 108 P HA 0.152 nan 4.420 nan 0.000 0.291 108 P C -0.003 177.301 177.300 0.006 0.000 1.341 108 P CA 0.069 63.174 63.100 0.008 0.000 0.999 108 P CB 0.661 32.367 31.700 0.009 0.000 1.501 109 E N 0.170 120.373 120.200 0.005 0.000 2.076 109 E HA 0.046 4.396 4.350 0.000 0.000 0.190 109 E C 0.716 177.319 176.600 0.004 0.000 0.979 109 E CA 0.937 57.341 56.400 0.007 0.000 0.807 109 E CB -0.045 29.660 29.700 0.009 0.000 0.761 109 E HN 0.229 nan 8.360 nan 0.000 0.454 110 L N -3.754 117.467 121.223 -0.004 0.000 2.892 110 L HA 0.567 4.907 4.340 0.000 0.000 0.269 110 L C -0.777 176.078 176.870 -0.024 0.000 1.058 110 L CA -0.703 54.130 54.840 -0.011 0.000 0.923 110 L CB 1.678 43.735 42.059 -0.004 0.000 1.518 110 L HN -0.160 nan 8.230 nan 0.000 0.402 111 D N -1.333 119.042 120.400 -0.040 0.000 2.599 111 D HA 0.478 5.118 4.640 0.000 0.000 0.472 111 D C 0.811 177.062 176.300 -0.081 0.000 1.161 111 D CA 1.315 55.278 54.000 -0.061 0.000 1.048 111 D CB 0.892 41.648 40.800 -0.073 0.000 1.602 111 D HN 1.304 nan 8.370 nan 0.000 0.380 112 A N 0.965 123.740 122.820 -0.074 0.000 1.282 112 A HA -0.424 3.896 4.320 0.000 0.000 0.220 112 A C 1.574 179.070 177.584 -0.147 0.000 0.471 112 A CA 1.816 53.788 52.037 -0.109 0.000 1.097 112 A CB -1.886 17.034 19.000 -0.134 0.000 1.470 112 A HN 0.237 nan 8.150 nan 0.000 0.723 113 K N 0.068 120.371 120.400 -0.162 0.000 2.147 113 K HA 0.030 4.350 4.320 0.000 0.000 0.205 113 K C 2.056 178.593 176.600 -0.104 0.000 1.049 113 K CA 1.602 57.795 56.287 -0.156 0.000 0.936 113 K CB -0.273 32.135 32.500 -0.154 0.000 0.722 113 K HN 0.697 nan 8.250 nan 0.000 0.446 114 L N 0.659 121.836 121.223 -0.077 0.000 2.042 114 L HA -0.181 4.159 4.340 0.000 0.000 0.210 114 L C 1.821 178.668 176.870 -0.039 0.000 1.076 114 L CA 1.425 56.237 54.840 -0.046 0.000 0.749 114 L CB 0.014 42.054 42.059 -0.032 0.000 0.893 114 L HN 0.098 nan 8.230 nan 0.000 0.432 115 V N -3.593 116.294 119.914 -0.045 0.000 3.471 115 V HA 0.220 4.340 4.120 0.000 0.000 0.258 115 V C 2.380 178.449 176.094 -0.041 0.000 1.192 115 V CA 0.604 62.886 62.300 -0.029 0.000 1.116 115 V CB -0.870 30.945 31.823 -0.013 0.000 0.792 115 V HN 0.365 nan 8.190 nan 0.000 0.459 116 A N 1.997 124.771 122.820 -0.077 0.000 1.844 116 A HA -0.277 4.043 4.320 0.000 0.000 0.214 116 A C 1.945 179.495 177.584 -0.057 0.000 1.217 116 A CA 2.457 54.437 52.037 -0.095 0.000 0.644 116 A CB -1.161 17.743 19.000 -0.160 0.000 0.850 116 A HN 0.497 nan 8.150 nan 0.000 0.456 117 D N 0.024 120.389 120.400 -0.057 0.000 2.190 117 D HA -0.169 4.471 4.640 0.000 0.000 0.200 117 D C 2.406 178.701 176.300 -0.009 0.000 0.992 117 D CA 1.816 55.795 54.000 -0.035 0.000 0.854 117 D CB -0.602 40.178 40.800 -0.033 0.000 0.936 117 D HN 0.609 nan 8.370 nan 0.000 0.462 118 S N 0.942 116.638 115.700 -0.006 0.000 2.353 118 S HA -0.170 4.300 4.470 0.000 0.000 0.222 118 S C 2.222 176.842 174.600 0.034 0.000 1.035 118 S CA 0.949 59.155 58.200 0.010 0.000 1.025 118 S CB -0.828 62.374 63.200 0.004 0.000 0.902 118 S HN 0.338 nan 8.310 nan 0.000 0.440 119 I N 2.688 123.275 120.570 0.030 0.000 2.546 119 I HA -0.094 4.076 4.170 0.000 0.000 0.255 119 I C 2.886 179.113 176.117 0.184 0.000 1.163 119 I CA 1.312 62.647 61.300 0.060 0.000 1.457 119 I CB -1.099 36.877 38.000 -0.041 0.000 1.092 119 I HN 0.531 nan 8.210 nan 0.000 0.434 120 T N -1.701 112.921 114.554 0.112 0.000 2.732 120 T HA -0.098 4.252 4.350 0.000 0.000 0.261 120 T C 2.030 176.778 174.700 0.080 0.000 1.040 120 T CA 1.401 63.563 62.100 0.103 0.000 1.145 120 T CB -0.654 68.220 68.868 0.010 0.000 0.866 120 T HN 0.202 nan 8.240 nan 0.000 0.427 121 S N 1.678 117.410 115.700 0.053 0.000 2.402 121 S HA -0.220 4.250 4.470 0.000 0.000 0.233 121 S C 2.144 176.784 174.600 0.067 0.000 1.030 121 S CA 1.520 59.745 58.200 0.043 0.000 1.003 121 S CB -0.561 62.657 63.200 0.031 0.000 0.813 121 S HN 0.699 nan 8.310 nan 0.000 0.477 122 Q N 0.680 120.556 119.800 0.126 0.000 2.002 122 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 122 Q C 2.192 178.280 176.000 0.147 0.000 0.988 122 Q CA 1.456 57.351 55.803 0.153 0.000 0.843 122 Q CB -0.331 28.535 28.738 0.212 0.000 0.908 122 Q HN 0.448 nan 8.270 nan 0.000 0.420 123 L N 1.073 122.397 121.223 0.168 0.000 2.187 123 L HA -0.161 4.179 4.340 0.000 0.000 0.213 123 L C 1.296 178.139 176.870 -0.044 0.000 1.100 123 L CA 1.872 56.693 54.840 -0.031 0.000 0.765 123 L CB -0.152 41.662 42.059 -0.409 0.000 0.904 123 L HN 0.288 nan 8.230 nan 0.000 0.437 124 E N -1.261 118.928 120.200 -0.018 0.000 2.489 124 E HA 0.000 4.351 4.350 0.000 0.000 0.193 124 E C 1.726 178.327 176.600 0.003 0.000 1.057 124 E CA -0.053 56.336 56.400 -0.017 0.000 0.866 124 E CB 0.131 29.822 29.700 -0.015 0.000 0.916 124 E HN 0.500 nan 8.360 nan 0.000 0.500 125 R N 0.407 120.917 120.500 0.017 0.000 2.280 125 R HA 0.160 4.500 4.340 0.000 0.000 0.195 125 R C 0.198 176.508 176.300 0.017 0.000 0.935 125 R CA 0.027 56.139 56.100 0.020 0.000 1.033 125 R CB 0.419 30.737 30.300 0.029 0.000 0.964 125 R HN -0.060 nan 8.270 nan 0.000 0.489 126 R N -1.077 119.431 120.500 0.014 0.000 3.862 126 R HA -0.102 4.239 4.340 0.000 0.000 0.398 126 R C -0.578 175.737 176.300 0.025 0.000 1.110 126 R CA 0.448 56.555 56.100 0.012 0.000 1.010 126 R CB -2.813 27.493 30.300 0.010 0.000 1.613 126 R HN 0.047 nan 8.270 nan 0.000 0.530 127 V N 1.762 121.701 119.914 0.041 0.000 2.785 127 V HA 0.183 4.303 4.120 0.000 0.000 0.300 127 V C 2.302 178.448 176.094 0.087 0.000 1.062 127 V CA 0.257 62.590 62.300 0.055 0.000 1.029 127 V CB 1.485 33.341 31.823 0.055 0.000 1.024 127 V HN 0.260 nan 8.190 nan 0.000 0.477 128 M N 2.880 122.529 119.600 0.082 0.000 2.149 128 M HA -0.090 4.390 4.480 0.000 0.000 0.261 128 M C 1.232 177.650 176.300 0.197 0.000 1.064 128 M CA 2.259 57.616 55.300 0.095 0.000 1.102 128 M CB -0.142 32.490 32.600 0.053 0.000 1.369 128 M HN 0.805 nan 8.290 nan 0.000 0.408 129 F N -2.098 117.843 119.950 -0.015 0.000 2.508 129 F HA -0.470 4.057 4.527 0.000 0.000 0.766 129 F C 1.516 177.301 175.800 -0.025 0.000 0.485 129 F CA 2.121 60.114 58.000 -0.012 0.000 0.780 129 F CB -1.585 37.414 39.000 -0.001 0.000 1.695 129 F HN 0.147 nan 8.300 nan 0.000 0.281 130 R N 1.458 122.009 120.500 0.085 0.000 2.103 130 R HA -0.098 4.242 4.340 0.000 0.000 0.234 130 R C 2.044 178.249 176.300 -0.158 0.000 1.132 130 R CA 2.768 58.811 56.100 -0.094 0.000 0.925 130 R CB -0.631 29.687 30.300 0.030 0.000 0.842 130 R HN 0.513 nan 8.270 nan 0.000 0.430 131 R N 0.184 120.632 120.500 -0.086 0.000 2.153 131 R HA 0.146 4.486 4.340 0.000 0.000 0.218 131 R C 2.093 178.317 176.300 -0.127 0.000 1.072 131 R CA 1.013 57.041 56.100 -0.120 0.000 0.990 131 R CB -0.964 29.299 30.300 -0.061 0.000 0.889 131 R HN 0.377 nan 8.270 nan 0.000 0.452 132 A N 2.087 124.859 122.820 -0.081 0.000 1.851 132 A HA -0.211 4.109 4.320 0.000 0.000 0.216 132 A C 2.293 179.811 177.584 -0.110 0.000 1.195 132 A CA 1.824 53.822 52.037 -0.064 0.000 0.622 132 A CB -0.612 18.381 19.000 -0.011 0.000 0.831 132 A HN 0.336 nan 8.150 nan 0.000 0.444 133 M N -0.578 118.923 119.600 -0.166 0.000 2.106 133 M HA -0.261 4.219 4.480 0.000 0.000 0.259 133 M C 1.929 178.059 176.300 -0.283 0.000 1.068 133 M CA 2.384 57.568 55.300 -0.193 0.000 1.100 133 M CB -0.256 32.178 32.600 -0.275 0.000 1.351 133 M HN 0.395 nan 8.290 nan 0.000 0.404 134 K N -0.136 119.958 120.400 -0.510 0.000 2.026 134 K HA -0.129 4.191 4.320 0.000 0.000 0.208 134 K C 2.023 178.400 176.600 -0.371 0.000 1.048 134 K CA 1.856 57.581 56.287 -0.938 0.000 0.929 134 K CB -0.200 31.799 32.500 -0.835 0.000 0.713 134 K HN 0.427 nan 8.250 nan 0.000 0.439 135 R N 0.323 120.710 120.500 -0.188 0.000 2.075 135 R HA -0.045 4.295 4.340 0.000 0.000 0.232 135 R C 2.186 178.477 176.300 -0.015 0.000 1.126 135 R CA 1.268 57.329 56.100 -0.064 0.000 0.963 135 R CB -0.273 29.996 30.300 -0.050 0.000 0.858 135 R HN 0.165 nan 8.270 nan 0.000 0.435 136 A N 0.318 123.122 122.820 -0.027 0.000 2.239 136 A HA 0.017 4.337 4.320 0.000 0.000 0.209 136 A C 1.868 179.479 177.584 0.045 0.000 1.171 136 A CA 0.681 52.721 52.037 0.005 0.000 0.768 136 A CB 0.191 19.186 19.000 -0.008 0.000 0.790 136 A HN 0.111 nan 8.150 nan 0.000 0.478 137 V N -1.067 118.905 119.914 0.096 0.000 3.263 137 V HA -0.105 4.015 4.120 0.000 0.000 0.248 137 V C 2.232 178.439 176.094 0.190 0.000 1.145 137 V CA 1.160 63.578 62.300 0.197 0.000 1.107 137 V CB -0.236 31.822 31.823 0.391 0.000 0.797 137 V HN 0.601 nan 8.190 nan 0.000 0.467 138 Q N 0.319 120.218 119.800 0.166 0.000 2.119 138 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 138 Q C 2.014 178.057 176.000 0.072 0.000 0.972 138 Q CA 1.478 57.355 55.803 0.123 0.000 0.847 138 Q CB -0.169 28.624 28.738 0.091 0.000 0.903 138 Q HN 0.624 nan 8.270 nan 0.000 0.433 139 N N 1.341 120.074 118.700 0.055 0.000 2.013 139 N HA -0.175 4.565 4.740 0.000 0.000 0.195 139 N C 1.829 177.360 175.510 0.035 0.000 1.051 139 N CA 1.654 54.725 53.050 0.036 0.000 0.851 139 N CB -0.581 37.922 38.487 0.027 0.000 1.044 139 N HN 0.244 nan 8.380 nan 0.000 0.422 140 A N 1.419 124.265 122.820 0.042 0.000 2.024 140 A HA -0.167 4.153 4.320 0.000 0.000 0.220 140 A C 2.167 179.768 177.584 0.029 0.000 1.164 140 A CA 2.060 54.118 52.037 0.035 0.000 0.643 140 A CB -0.562 18.464 19.000 0.043 0.000 0.806 140 A HN 0.501 nan 8.150 nan 0.000 0.451 141 M N -1.481 118.142 119.600 0.038 0.000 2.476 141 M HA 0.200 4.680 4.480 0.000 0.000 0.262 141 M C 1.630 177.934 176.300 0.006 0.000 1.111 141 M CA 1.143 56.457 55.300 0.023 0.000 1.127 141 M CB -0.202 32.417 32.600 0.031 0.000 1.376 141 M HN 0.204 nan 8.290 nan 0.000 0.465 142 R N 1.427 121.934 120.500 0.011 0.000 2.070 142 R HA 0.146 4.486 4.340 0.000 0.000 0.233 142 R C 0.182 176.475 176.300 -0.011 0.000 1.137 142 R CA 0.993 57.093 56.100 0.001 0.000 0.945 142 R CB -0.678 29.626 30.300 0.007 0.000 0.845 142 R HN 0.363 nan 8.270 nan 0.000 0.430 143 L N 0.187 121.407 121.223 -0.005 0.000 2.298 143 L HA 0.399 4.739 4.340 0.000 0.000 0.284 143 L C 0.433 177.295 176.870 -0.013 0.000 1.013 143 L CA -0.332 54.503 54.840 -0.009 0.000 0.824 143 L CB 1.921 43.979 42.059 -0.002 0.000 1.221 143 L HN 0.583 nan 8.230 nan 0.000 0.418 144 G N 2.423 111.208 108.800 -0.024 0.000 2.141 144 G HA2 -0.066 3.894 3.960 0.000 0.000 0.242 144 G HA3 -0.066 3.894 3.960 0.000 0.000 0.242 144 G C -0.015 174.861 174.900 -0.040 0.000 0.982 144 G CA 0.086 45.169 45.100 -0.028 0.000 0.662 144 G HN 1.019 nan 8.290 nan 0.000 0.527 145 A N -0.883 121.905 122.820 -0.054 0.000 2.609 145 A HA 0.839 5.159 4.320 0.000 0.000 0.291 145 A C -0.168 177.346 177.584 -0.116 0.000 1.096 145 A CA -0.236 51.758 52.037 -0.071 0.000 0.684 145 A CB 0.987 19.972 19.000 -0.025 0.000 1.282 145 A HN 0.424 nan 8.150 nan 0.000 0.412 146 K N 0.970 121.252 120.400 -0.197 0.000 3.202 146 K HA 0.504 4.824 4.320 0.000 0.000 0.206 146 K C 0.020 176.553 176.600 -0.111 0.000 1.142 146 K CA 0.226 56.355 56.287 -0.263 0.000 0.979 146 K CB 1.084 33.223 32.500 -0.602 0.000 0.863 146 K HN 1.920 nan 8.250 nan 0.000 0.479 147 G N 1.728 110.524 108.800 -0.006 0.000 2.911 147 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 147 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 147 G C -1.208 173.738 174.900 0.076 0.000 1.136 147 G CA -0.957 44.184 45.100 0.067 0.000 0.764 147 G HN 0.312 nan 8.290 nan 0.000 0.626 148 I N 0.642 121.236 120.570 0.040 0.000 2.730 148 I HA 0.934 5.104 4.170 0.000 0.000 0.298 148 I C -0.668 175.455 176.117 0.009 0.000 1.089 148 I CA -1.433 59.894 61.300 0.044 0.000 1.041 148 I CB 2.003 40.028 38.000 0.041 0.000 1.235 148 I HN 0.705 nan 8.210 nan 0.000 0.423 149 K N 7.379 127.798 120.400 0.031 0.000 2.601 149 K HA 0.521 4.841 4.320 0.000 0.000 0.249 149 K C -1.627 175.020 176.600 0.078 0.000 0.966 149 K CA -0.670 55.605 56.287 -0.019 0.000 0.827 149 K CB 1.778 34.184 32.500 -0.157 0.000 1.178 149 K HN 0.532 nan 8.250 nan 0.000 0.437 150 V N 0.144 120.110 119.914 0.086 0.000 2.713 150 V HA 0.659 4.779 4.120 0.000 0.000 0.307 150 V C -0.573 175.599 176.094 0.130 0.000 1.052 150 V CA -0.549 61.815 62.300 0.106 0.000 0.967 150 V CB 1.566 33.447 31.823 0.097 0.000 1.019 150 V HN 0.931 nan 8.190 nan 0.000 0.459 151 E N 1.727 122.011 120.200 0.140 0.000 2.308 151 E HA 0.646 4.996 4.350 0.000 0.000 0.275 151 E C -1.504 175.182 176.600 0.142 0.000 0.890 151 E CA -0.889 55.623 56.400 0.188 0.000 0.754 151 E CB 2.470 32.312 29.700 0.238 0.000 1.207 151 E HN 0.998 nan 8.360 nan 0.000 0.426 152 V N 1.161 121.161 119.914 0.144 0.000 2.384 152 V HA 0.691 4.811 4.120 0.000 0.000 0.287 152 V C -0.512 175.703 176.094 0.202 0.000 1.020 152 V CA -0.648 61.742 62.300 0.150 0.000 0.850 152 V CB 1.482 33.378 31.823 0.121 0.000 0.987 152 V HN 0.531 nan 8.190 nan 0.000 0.436 153 S N 3.584 119.390 115.700 0.176 0.000 2.566 153 S HA 0.856 5.326 4.470 0.000 0.000 0.324 153 S C 0.379 175.056 174.600 0.128 0.000 1.081 153 S CA 0.025 58.320 58.200 0.158 0.000 1.105 153 S CB 0.844 64.132 63.200 0.146 0.000 0.981 153 S HN 2.142 nan 8.310 nan 0.000 0.464 154 G N 2.896 111.769 108.800 0.123 0.000 3.172 154 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 154 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 154 G C -0.149 174.791 174.900 0.068 0.000 1.009 154 G CA -0.790 44.363 45.100 0.090 0.000 0.787 154 G HN 0.764 nan 8.290 nan 0.000 0.559 155 R N -0.841 119.693 120.500 0.057 0.000 3.641 155 R HA -0.187 4.153 4.340 0.000 0.000 0.286 155 R C 1.165 177.471 176.300 0.010 0.000 1.153 155 R CA 1.079 57.201 56.100 0.038 0.000 0.775 155 R CB -1.817 28.508 30.300 0.041 0.000 1.215 155 R HN 0.714 nan 8.270 nan 0.000 0.474 156 L N 0.195 121.434 121.223 0.028 0.000 2.514 156 L HA 0.043 4.383 4.340 0.000 0.000 0.280 156 L C 1.817 178.631 176.870 -0.094 0.000 1.223 156 L CA 1.264 56.097 54.840 -0.010 0.000 0.864 156 L CB 0.292 42.442 42.059 0.152 0.000 1.118 156 L HN 0.522 nan 8.230 nan 0.000 0.494 157 G N 1.513 110.137 108.800 -0.294 0.000 2.196 157 G HA2 -0.211 3.749 3.960 0.000 0.000 0.268 157 G HA3 -0.211 3.749 3.960 0.000 0.000 0.268 157 G C 0.959 175.775 174.900 -0.140 0.000 0.975 157 G CA 0.460 45.417 45.100 -0.239 0.000 0.648 157 G HN 1.579 nan 8.290 nan 0.000 0.538 158 G N -1.325 107.412 108.800 -0.106 0.000 2.176 158 G HA2 0.179 4.139 3.960 0.000 0.000 0.253 158 G HA3 0.179 4.139 3.960 0.000 0.000 0.253 158 G C 0.943 175.864 174.900 0.036 0.000 0.979 158 G CA 1.158 46.251 45.100 -0.012 0.000 0.641 158 G HN 2.327 nan 8.290 nan 0.000 0.530 159 A N 0.216 123.037 122.820 0.002 0.000 2.483 159 A HA 0.550 4.870 4.320 0.000 0.000 0.238 159 A C 1.480 179.086 177.584 0.037 0.000 1.070 159 A CA 1.052 53.095 52.037 0.010 0.000 0.770 159 A CB 0.335 19.338 19.000 0.004 0.000 1.008 159 A HN 0.272 nan 8.150 nan 0.000 0.497 160 E N 1.015 121.236 120.200 0.034 0.000 2.077 160 E HA -0.154 4.196 4.350 0.000 0.000 0.193 160 E C 0.990 177.617 176.600 0.045 0.000 0.989 160 E CA 1.133 57.564 56.400 0.052 0.000 0.800 160 E CB -0.653 29.067 29.700 0.034 0.000 0.746 160 E HN 0.796 nan 8.360 nan 0.000 0.452 161 I N -0.076 120.514 120.570 0.033 0.000 2.710 161 I HA 0.156 4.327 4.170 0.000 0.000 0.286 161 I C 0.446 176.589 176.117 0.043 0.000 1.181 161 I CA -0.489 60.832 61.300 0.035 0.000 1.430 161 I CB 0.505 38.521 38.000 0.028 0.000 1.367 161 I HN -0.217 nan 8.210 nan 0.000 0.577 162 A N 6.739 129.589 122.820 0.049 0.000 2.462 162 A HA 0.544 4.864 4.320 0.000 0.000 0.243 162 A C 0.227 177.848 177.584 0.063 0.000 1.076 162 A CA -0.248 51.824 52.037 0.058 0.000 0.773 162 A CB 0.254 19.290 19.000 0.060 0.000 1.010 162 A HN 0.903 nan 8.150 nan 0.000 0.493 163 R N 0.355 120.903 120.500 0.079 0.000 2.584 163 R HA 0.469 4.809 4.340 0.000 0.000 0.276 163 R C -1.371 174.997 176.300 0.114 0.000 1.046 163 R CA -0.469 55.683 56.100 0.087 0.000 0.906 163 R CB 2.418 32.771 30.300 0.088 0.000 1.215 163 R HN 0.679 nan 8.270 nan 0.000 0.449 164 T N 1.995 116.615 114.554 0.110 0.000 2.749 164 T HA 0.341 4.691 4.350 0.000 0.000 0.287 164 T C -0.739 174.045 174.700 0.140 0.000 0.970 164 T CA -0.503 61.682 62.100 0.141 0.000 0.980 164 T CB 1.078 70.023 68.868 0.129 0.000 0.924 164 T HN 0.533 nan 8.240 nan 0.000 0.456 165 E N 2.604 122.922 120.200 0.196 0.000 2.352 165 E HA 0.529 4.879 4.350 0.000 0.000 0.280 165 E C -1.930 174.853 176.600 0.305 0.000 0.930 165 E CA -0.930 55.580 56.400 0.184 0.000 0.765 165 E CB 1.865 31.668 29.700 0.170 0.000 1.219 165 E HN 0.662 nan 8.360 nan 0.000 0.434 166 W N 4.061 125.409 121.300 0.080 0.000 3.213 166 W HA 0.616 5.276 4.660 0.000 0.000 0.318 166 W C -2.703 173.909 176.519 0.156 0.000 1.248 166 W CA -1.087 56.316 57.345 0.096 0.000 1.187 166 W CB 0.451 29.955 29.460 0.074 0.000 1.403 166 W HN 0.454 nan 8.180 nan 0.000 0.556 167 Y N 4.013 124.560 120.300 0.412 0.000 2.354 167 Y HA 0.667 5.217 4.550 0.000 0.000 0.330 167 Y C -0.564 175.488 175.900 0.254 0.000 1.011 167 Y CA -1.465 56.821 58.100 0.310 0.000 1.099 167 Y CB 1.415 39.940 38.460 0.108 0.000 1.179 167 Y HN 0.813 nan 8.280 nan 0.000 0.442 168 R N 3.337 123.675 120.500 -0.269 0.000 2.939 168 R HA 0.720 5.060 4.340 0.000 0.000 0.254 168 R C -1.635 174.290 176.300 -0.626 0.000 1.123 168 R CA -0.711 55.218 56.100 -0.286 0.000 1.020 168 R CB 1.902 32.161 30.300 -0.069 0.000 1.206 168 R HN 0.810 nan 8.270 nan 0.000 0.491 169 E N 0.518 120.521 120.200 -0.329 0.000 2.522 169 E HA 0.374 4.724 4.350 0.000 0.000 0.315 169 E C -0.856 175.693 176.600 -0.085 0.000 0.917 169 E CA 0.322 56.574 56.400 -0.246 0.000 0.796 169 E CB 1.238 30.802 29.700 -0.226 0.000 1.323 169 E HN 0.891 nan 8.360 nan 0.000 0.397 170 G N 3.900 112.678 108.800 -0.036 0.000 2.713 170 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 170 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 170 G C -1.041 173.876 174.900 0.028 0.000 1.265 170 G CA -0.125 44.983 45.100 0.014 0.000 1.204 170 G HN 0.741 nan 8.290 nan 0.000 0.545 171 R N -1.711 118.828 120.500 0.065 0.000 2.690 171 R HA 0.681 5.021 4.340 0.000 0.000 0.269 171 R C -1.916 174.415 176.300 0.052 0.000 1.037 171 R CA -0.908 55.219 56.100 0.045 0.000 0.877 171 R CB 1.820 32.161 30.300 0.069 0.000 1.255 171 R HN 1.032 nan 8.270 nan 0.000 0.467 172 V N 1.873 121.723 119.914 -0.107 0.000 2.559 172 V HA 0.378 4.498 4.120 0.000 0.000 0.289 172 V C -2.248 173.614 176.094 -0.387 0.000 1.036 172 V CA -1.282 60.850 62.300 -0.281 0.000 0.887 172 V CB 1.870 33.562 31.823 -0.217 0.000 1.022 172 V HN 0.782 nan 8.190 nan 0.000 0.442 173 P HA 0.377 nan 4.420 nan 0.000 0.280 173 P C 0.216 177.251 177.300 -0.441 0.000 1.244 173 P CA -0.162 62.680 63.100 -0.429 0.000 0.784 173 P CB 1.696 33.148 31.700 -0.414 0.000 0.913 174 L N -0.068 121.010 121.223 -0.241 0.000 3.066 174 L HA 0.324 4.664 4.340 0.000 0.000 0.272 174 L C 1.256 178.034 176.870 -0.153 0.000 1.101 174 L CA -0.074 54.627 54.840 -0.233 0.000 1.022 174 L CB -0.301 41.583 42.059 -0.291 0.000 1.600 174 L HN 0.146 nan 8.230 nan 0.000 0.559 175 H N 1.713 120.676 119.070 -0.178 0.000 2.562 175 H HA 0.150 4.706 4.556 0.000 0.000 0.267 175 H C 0.696 175.962 175.328 -0.104 0.000 0.959 175 H CA 0.881 56.852 56.048 -0.128 0.000 1.204 175 H CB 0.145 29.841 29.762 -0.111 0.000 1.430 175 H HN 0.438 nan 8.280 nan 0.000 0.545 176 T N -0.063 114.493 114.554 0.004 0.000 2.902 176 T HA 0.111 4.461 4.350 0.000 0.000 0.301 176 T C 0.455 175.136 174.700 -0.031 0.000 1.012 176 T CA -0.256 61.828 62.100 -0.027 0.000 1.151 176 T CB 0.596 69.427 68.868 -0.061 0.000 0.946 176 T HN 0.194 nan 8.240 nan 0.000 0.542 177 L N 3.296 124.514 121.223 -0.008 0.000 2.701 177 L HA 0.493 4.833 4.340 0.000 0.000 0.237 177 L C 0.652 177.533 176.870 0.020 0.000 1.204 177 L CA -0.407 54.434 54.840 0.001 0.000 1.109 177 L CB -0.163 41.899 42.059 0.005 0.000 1.409 177 L HN 0.673 nan 8.230 nan 0.000 0.428 178 R N 1.685 122.204 120.500 0.031 0.000 3.021 178 R HA 0.445 4.785 4.340 0.000 0.000 0.206 178 R C -0.460 175.917 176.300 0.128 0.000 1.593 178 R CA 0.496 56.636 56.100 0.067 0.000 1.243 178 R CB 0.551 30.887 30.300 0.060 0.000 1.573 178 R HN 0.311 nan 8.270 nan 0.000 0.640 179 A N 0.844 123.754 122.820 0.150 0.000 2.679 179 A HA 0.245 4.565 4.320 0.000 0.000 0.168 179 A C -0.524 177.218 177.584 0.263 0.000 1.561 179 A CA 0.279 52.500 52.037 0.306 0.000 1.139 179 A CB 0.190 19.250 19.000 0.101 0.000 1.395 179 A HN 0.407 nan 8.150 nan 0.000 0.483 180 D N 0.640 121.120 120.400 0.133 0.000 2.737 180 D HA -0.142 4.498 4.640 0.000 0.000 0.238 180 D C -0.303 176.051 176.300 0.091 0.000 1.157 180 D CA 0.879 54.931 54.000 0.086 0.000 0.694 180 D CB -1.139 39.697 40.800 0.060 0.000 1.021 180 D HN 0.396 nan 8.370 nan 0.000 0.420 181 I N 1.289 121.913 120.570 0.091 0.000 2.301 181 I HA 0.173 4.343 4.170 0.000 0.000 0.292 181 I C 0.961 177.129 176.117 0.085 0.000 1.046 181 I CA -0.182 61.186 61.300 0.113 0.000 1.282 181 I CB 0.526 38.598 38.000 0.120 0.000 1.409 181 I HN -0.066 nan 8.210 nan 0.000 0.484 182 D N 6.202 126.635 120.400 0.055 0.000 2.312 182 D HA 0.500 5.140 4.640 0.000 0.000 0.248 182 D C -0.789 175.509 176.300 -0.004 0.000 1.086 182 D CA 0.324 54.320 54.000 -0.007 0.000 0.948 182 D CB 1.161 41.926 40.800 -0.058 0.000 1.162 182 D HN 0.442 nan 8.370 nan 0.000 0.446 183 Y N 0.633 120.725 120.300 -0.347 0.000 2.393 183 Y HA 0.352 4.902 4.550 0.000 0.000 0.320 183 Y C -2.108 173.380 175.900 -0.686 0.000 1.241 183 Y CA -0.752 56.977 58.100 -0.619 0.000 1.122 183 Y CB 0.526 38.574 38.460 -0.688 0.000 1.322 183 Y HN 0.527 nan 8.280 nan 0.000 0.441 184 N N 1.482 119.538 118.700 -1.075 0.000 2.647 184 N HA 0.759 5.499 4.740 0.000 0.000 0.266 184 N C -1.433 173.519 175.510 -0.929 0.000 1.373 184 N CA -0.743 51.722 53.050 -0.974 0.000 0.807 184 N CB 2.319 40.509 38.487 -0.496 0.000 1.513 184 N HN 0.654 nan 8.380 nan 0.000 0.505 185 T N -2.488 111.701 114.554 -0.610 0.000 2.916 185 T HA 0.903 5.254 4.350 0.000 0.000 0.292 185 T C -0.865 173.708 174.700 -0.211 0.000 1.055 185 T CA -0.481 61.402 62.100 -0.362 0.000 1.009 185 T CB 1.466 70.184 68.868 -0.250 0.000 1.118 185 T HN 0.381 nan 8.240 nan 0.000 0.497 186 S N 0.456 116.081 115.700 -0.125 0.000 2.688 186 S HA 0.774 5.244 4.470 0.000 0.000 0.275 186 S C -1.671 172.893 174.600 -0.059 0.000 1.175 186 S CA -1.136 57.015 58.200 -0.081 0.000 0.818 186 S CB 1.843 64.999 63.200 -0.073 0.000 1.157 186 S HN 1.016 nan 8.310 nan 0.000 0.482 187 E N -0.470 119.681 120.200 -0.082 0.000 2.445 187 E HA 0.810 5.160 4.350 0.000 0.000 0.279 187 E C -1.006 175.411 176.600 -0.306 0.000 1.018 187 E CA -1.177 55.112 56.400 -0.184 0.000 0.816 187 E CB 1.775 31.356 29.700 -0.198 0.000 1.356 187 E HN 0.777 nan 8.360 nan 0.000 0.462 188 A N 0.169 122.662 122.820 -0.544 0.000 2.564 188 A HA 0.727 5.047 4.320 0.000 0.000 0.288 188 A C -1.050 176.047 177.584 -0.812 0.000 1.164 188 A CA -0.647 51.106 52.037 -0.473 0.000 0.712 188 A CB 1.372 20.260 19.000 -0.187 0.000 1.303 188 A HN 0.714 nan 8.150 nan 0.000 0.418 189 H N 0.175 119.236 119.070 -0.015 0.000 3.407 189 H HA 0.140 4.696 4.556 0.000 0.000 0.222 189 H C -0.354 174.947 175.328 -0.045 0.000 1.357 189 H CA 0.151 56.183 56.048 -0.027 0.000 1.145 189 H CB -0.373 29.374 29.762 -0.026 0.000 2.622 189 H HN 0.699 nan 8.280 nan 0.000 0.556 190 T N 0.626 115.183 114.554 0.004 0.000 2.779 190 T HA -0.093 4.257 4.350 0.000 0.000 0.348 190 T C 1.651 176.316 174.700 -0.059 0.000 1.090 190 T CA 0.956 63.044 62.100 -0.020 0.000 1.111 190 T CB 0.972 69.823 68.868 -0.029 0.000 1.026 190 T HN 0.282 nan 8.240 nan 0.000 0.547 191 T N 0.356 114.858 114.554 -0.085 0.000 2.849 191 T HA -0.045 4.305 4.350 0.000 0.000 0.270 191 T C -0.012 174.351 174.700 -0.562 0.000 1.066 191 T CA 1.485 63.448 62.100 -0.229 0.000 1.130 191 T CB -0.280 68.520 68.868 -0.113 0.000 0.864 191 T HN 0.556 nan 8.240 nan 0.000 0.481 192 Y N -0.335 119.960 120.300 -0.009 0.000 2.354 192 Y HA 0.568 5.118 4.550 0.000 0.000 0.330 192 Y C 0.407 176.293 175.900 -0.023 0.000 1.011 192 Y CA -0.818 57.276 58.100 -0.010 0.000 1.099 192 Y CB 2.215 40.666 38.460 -0.015 0.000 1.179 192 Y HN 0.145 nan 8.280 nan 0.000 0.442 193 G N 0.617 109.458 108.800 0.068 0.000 2.318 193 G HA2 0.327 4.287 3.960 0.000 0.000 0.302 193 G HA3 0.327 4.287 3.960 0.000 0.000 0.302 193 G C -1.904 172.999 174.900 0.005 0.000 1.633 193 G CA -0.886 44.227 45.100 0.023 0.000 0.965 193 G HN 0.531 nan 8.290 nan 0.000 0.698 194 V N 2.882 122.791 119.914 -0.008 0.000 2.575 194 V HA 0.246 4.366 4.120 0.000 0.000 0.281 194 V C 0.419 176.463 176.094 -0.084 0.000 1.087 194 V CA -0.743 61.532 62.300 -0.042 0.000 1.193 194 V CB 0.616 32.472 31.823 0.056 0.000 1.426 194 V HN 0.721 nan 8.190 nan 0.000 0.623 195 I N 2.386 122.896 120.570 -0.101 0.000 2.664 195 I HA 0.245 4.415 4.170 0.000 0.000 0.284 195 I C 1.203 177.309 176.117 -0.019 0.000 1.154 195 I CA 0.995 62.274 61.300 -0.035 0.000 1.402 195 I CB -0.136 37.841 38.000 -0.038 0.000 1.395 195 I HN 0.420 nan 8.210 nan 0.000 0.545 196 G N 5.115 113.940 108.800 0.042 0.000 2.511 196 G HA2 0.586 4.546 3.960 0.000 0.000 0.316 196 G HA3 0.586 4.546 3.960 0.000 0.000 0.316 196 G C -0.874 174.070 174.900 0.074 0.000 1.210 196 G CA -0.465 44.656 45.100 0.036 0.000 0.969 196 G HN 0.492 nan 8.290 nan 0.000 0.492 197 V N -0.579 119.354 119.914 0.032 0.000 3.048 197 V HA 0.771 4.891 4.120 0.000 0.000 0.303 197 V C -1.484 174.585 176.094 -0.041 0.000 1.214 197 V CA -0.926 61.385 62.300 0.018 0.000 0.984 197 V CB 2.340 34.162 31.823 -0.001 0.000 1.054 197 V HN 0.837 nan 8.190 nan 0.000 0.430 198 K N 4.036 124.402 120.400 -0.056 0.000 2.550 198 K HA 0.719 5.039 4.320 0.000 0.000 0.252 198 K C -1.961 174.473 176.600 -0.278 0.000 0.943 198 K CA -0.623 55.511 56.287 -0.254 0.000 0.806 198 K CB 2.555 34.899 32.500 -0.259 0.000 1.289 198 K HN 0.443 nan 8.250 nan 0.000 0.435 199 V N 2.287 121.955 119.914 -0.410 0.000 2.531 199 V HA 0.492 4.612 4.120 0.000 0.000 0.301 199 V C -1.041 174.950 176.094 -0.172 0.000 1.034 199 V CA -0.768 61.443 62.300 -0.148 0.000 0.865 199 V CB 1.577 33.347 31.823 -0.088 0.000 0.995 199 V HN 0.713 nan 8.190 nan 0.000 0.424 200 W N 5.669 126.962 121.300 -0.012 0.000 2.543 200 W HA 0.635 5.295 4.660 0.000 0.000 0.318 200 W C -0.977 175.518 176.519 -0.040 0.000 1.002 200 W CA -0.511 56.809 57.345 -0.043 0.000 1.302 200 W CB 1.875 31.242 29.460 -0.155 0.000 1.299 200 W HN 0.400 nan 8.180 nan 0.000 0.424 201 I N 3.480 124.173 120.570 0.204 0.000 2.441 201 I HA 0.287 4.457 4.170 0.000 0.000 0.295 201 I C -0.521 175.712 176.117 0.193 0.000 0.994 201 I CA -0.986 60.401 61.300 0.146 0.000 1.144 201 I CB 1.895 39.938 38.000 0.071 0.000 1.314 201 I HN 0.140 nan 8.210 nan 0.000 0.445 202 F N 7.806 127.761 119.950 0.008 0.000 2.359 202 F HA 0.382 4.909 4.527 0.000 0.000 0.355 202 F C -0.252 175.546 175.800 -0.005 0.000 1.132 202 F CA -1.238 56.759 58.000 -0.005 0.000 1.246 202 F CB -0.124 38.862 39.000 -0.023 0.000 1.569 202 F HN 0.351 nan 8.300 nan 0.000 0.561 203 K N 3.821 124.192 120.400 -0.049 0.000 2.397 203 K HA 0.772 5.092 4.320 0.000 0.000 0.253 203 K C 0.254 176.790 176.600 -0.107 0.000 0.932 203 K CA -0.613 55.588 56.287 -0.144 0.000 0.795 203 K CB 1.670 34.133 32.500 -0.061 0.000 1.159 203 K HN 0.699 nan 8.250 nan 0.000 0.424 204 G N 2.331 111.037 108.800 -0.157 0.000 2.806 204 G HA2 -0.308 3.652 3.960 0.000 0.000 0.236 204 G HA3 -0.308 3.652 3.960 0.000 0.000 0.236 204 G C -0.008 174.872 174.900 -0.033 0.000 1.387 204 G CA 0.459 45.508 45.100 -0.086 0.000 0.884 204 G HN 1.148 nan 8.290 nan 0.000 0.560 205 E N -2.251 117.960 120.200 0.019 0.000 2.316 205 E HA 0.011 4.361 4.350 0.000 0.000 0.094 205 E C 0.552 177.182 176.600 0.050 0.000 0.743 205 E CA 0.073 56.517 56.400 0.074 0.000 1.438 205 E CB -1.122 28.653 29.700 0.126 0.000 1.396 205 E HN 1.018 nan 8.360 nan 0.000 0.456 206 I N 0.000 120.589 120.570 0.032 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.319 61.300 0.032 0.000 1.566 206 I CB 0.000 38.013 38.000 0.021 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494