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 2bsz_1_A DATA FIRST_RESID 6 DATA SEQUENCE PFDLDAYLAR IGYTGPRNAS LDTLKALHFA HPQAIPFENI DPFLGRPVRL DATA SEQUENCE DLAALQDKIV LGGRGGYCFE HNLLFMHALK ALGFEVGGLA ARVLWGQSED DATA SEQUENCE AITARSHMLL RVELDGRTYI ADVGFGGLTL TAPLLLEPGR EQKTPHEPFR DATA SEQUENCE IVEADDHFRL QAAIGGDWRS LYRFDLQPQY EVDYSVTNYF LSTSPTSHFL DATA SEQUENCE SSVIAARAAP DRRYALRGNR LSIHHLXXXT EQTEIATAAD LADTLQGLLG DATA SEQUENCE IIIPDRTAFE AKVRETKIVE 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.340 177.300 0.067 0.000 1.155 6 P CA 0.000 63.129 63.100 0.049 0.000 0.800 6 P CB 0.000 31.711 31.700 0.018 0.000 0.726 7 F N 2.169 122.087 119.950 -0.053 0.000 2.408 7 F HA 0.434 4.959 4.527 -0.002 0.000 0.344 7 F C 0.209 176.000 175.800 -0.016 0.000 1.112 7 F CA -0.412 57.548 58.000 -0.066 0.000 1.096 7 F CB 1.354 40.310 39.000 -0.073 0.000 1.129 7 F HN 0.185 nan 8.300 nan 0.000 0.486 8 D N 6.719 126.685 120.400 -0.724 0.000 2.524 8 D HA 0.043 4.682 4.640 -0.002 0.000 0.222 8 D C 1.049 177.018 176.300 -0.552 0.000 1.142 8 D CA -0.078 53.645 54.000 -0.461 0.000 0.973 8 D CB 0.490 41.108 40.800 -0.303 0.000 1.025 8 D HN 0.678 nan 8.370 nan 0.000 0.519 9 L N 3.603 124.708 121.223 -0.197 0.000 2.012 9 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 9 L C 1.417 178.365 176.870 0.131 0.000 1.073 9 L CA 1.896 56.817 54.840 0.134 0.000 0.748 9 L CB -0.341 41.894 42.059 0.293 0.000 0.891 9 L HN 0.215 nan 8.230 nan 0.000 0.431 10 D N -0.087 120.348 120.400 0.059 0.000 2.106 10 D HA -0.229 4.410 4.640 -0.002 0.000 0.191 10 D C 2.174 178.492 176.300 0.029 0.000 0.997 10 D CA 1.858 55.889 54.000 0.052 0.000 0.834 10 D CB -0.315 40.494 40.800 0.016 0.000 0.956 10 D HN 0.519 nan 8.370 nan 0.000 0.448 11 A N -0.249 122.556 122.820 -0.026 0.000 1.902 11 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 11 A C 2.222 179.800 177.584 -0.009 0.000 1.181 11 A CA 1.454 53.467 52.037 -0.040 0.000 0.623 11 A CB -1.061 17.889 19.000 -0.083 0.000 0.818 11 A HN 0.394 nan 8.150 nan 0.000 0.443 12 Y N 0.669 120.909 120.300 -0.100 0.000 2.145 12 Y HA -0.164 4.385 4.550 -0.003 0.000 0.286 12 Y C 1.884 177.839 175.900 0.091 0.000 1.145 12 Y CA 1.964 60.069 58.100 0.008 0.000 1.148 12 Y CB -0.292 38.234 38.460 0.111 0.000 0.981 12 Y HN 0.208 nan 8.280 nan 0.000 0.507 13 L N -0.251 121.017 121.223 0.074 0.000 2.141 13 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 13 L C 2.757 179.623 176.870 -0.007 0.000 1.094 13 L CA 0.916 55.792 54.840 0.061 0.000 0.763 13 L CB -0.939 41.291 42.059 0.286 0.000 0.908 13 L HN 0.345 nan 8.230 nan 0.000 0.437 14 A N 0.435 123.243 122.820 -0.021 0.000 1.873 14 A HA -0.230 4.089 4.320 -0.002 0.000 0.215 14 A C 2.360 179.893 177.584 -0.085 0.000 1.186 14 A CA 1.587 53.602 52.037 -0.037 0.000 0.616 14 A CB -0.463 18.521 19.000 -0.028 0.000 0.823 14 A HN 0.283 nan 8.150 nan 0.000 0.442 15 R N 0.807 121.226 120.500 -0.135 0.000 2.139 15 R HA -0.140 4.199 4.340 -0.002 0.000 0.243 15 R C 1.605 177.780 176.300 -0.208 0.000 1.145 15 R CA 2.133 58.131 56.100 -0.169 0.000 0.976 15 R CB -0.764 29.424 30.300 -0.187 0.000 0.866 15 R HN 0.740 nan 8.270 nan 0.000 0.449 16 I N -4.394 116.016 120.570 -0.267 0.000 3.956 16 I HA 0.456 4.625 4.170 -0.002 0.000 0.333 16 I C 0.900 176.990 176.117 -0.046 0.000 1.302 16 I CA 0.426 61.609 61.300 -0.195 0.000 1.122 16 I CB 0.509 38.341 38.000 -0.280 0.000 1.013 16 I HN 0.200 nan 8.210 nan 0.000 0.405 17 G N 1.476 110.264 108.800 -0.021 0.000 2.137 17 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.237 17 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.237 17 G C -0.114 174.836 174.900 0.084 0.000 1.002 17 G CA 0.264 45.376 45.100 0.020 0.000 0.702 17 G HN 0.608 nan 8.290 nan 0.000 0.515 18 Y N 1.937 122.236 120.300 -0.002 0.000 2.383 18 Y HA 0.484 5.032 4.550 -0.002 0.000 0.344 18 Y C 1.497 177.426 175.900 0.048 0.000 0.986 18 Y CA 0.327 58.456 58.100 0.048 0.000 1.175 18 Y CB 1.191 39.700 38.460 0.082 0.000 1.152 18 Y HN 0.290 nan 8.280 nan 0.000 0.511 19 T N 1.282 115.518 114.554 -0.530 0.000 3.044 19 T HA 0.365 4.714 4.350 -0.002 0.000 0.260 19 T C 0.919 175.263 174.700 -0.594 0.000 1.019 19 T CA 0.101 61.946 62.100 -0.425 0.000 0.921 19 T CB -0.186 68.570 68.868 -0.188 0.000 1.053 19 T HN 0.716 nan 8.240 nan 0.000 0.533 20 G N 2.434 110.495 108.800 -1.231 0.000 2.570 20 G HA2 0.512 4.471 3.960 -0.002 0.000 0.276 20 G HA3 0.512 4.471 3.960 -0.002 0.000 0.276 20 G C -2.544 172.236 174.900 -0.201 0.000 1.346 20 G CA -1.314 43.411 45.100 -0.625 0.000 1.034 20 G HN 0.228 nan 8.290 nan 0.000 0.512 21 P HA 0.222 nan 4.420 nan 0.000 0.269 21 P C -0.523 176.932 177.300 0.258 0.000 1.209 21 P CA 0.035 63.214 63.100 0.132 0.000 0.776 21 P CB 0.538 32.304 31.700 0.111 0.000 0.876 22 R N 2.884 123.493 120.500 0.181 0.000 2.369 22 R HA 0.377 4.716 4.340 -0.002 0.000 0.310 22 R C -0.028 176.321 176.300 0.081 0.000 1.141 22 R CA -0.415 55.793 56.100 0.180 0.000 1.116 22 R CB -0.187 30.210 30.300 0.161 0.000 1.135 22 R HN 0.639 nan 8.270 nan 0.000 0.529 23 N N -0.480 118.248 118.700 0.045 0.000 3.106 23 N HA 0.260 4.998 4.740 -0.002 0.000 0.253 23 N C -1.243 174.111 175.510 -0.260 0.000 1.506 23 N CA -1.010 51.992 53.050 -0.080 0.000 0.876 23 N CB 0.926 39.384 38.487 -0.049 0.000 1.452 23 N HN 0.144 nan 8.380 nan 0.000 0.542 24 A N -0.369 122.152 122.820 -0.499 0.000 3.159 24 A HA 0.523 4.842 4.320 -0.002 0.000 0.301 24 A C 0.036 177.153 177.584 -0.779 0.000 1.271 24 A CA -0.201 51.076 52.037 -1.267 0.000 0.998 24 A CB -1.421 16.955 19.000 -1.040 0.000 1.101 24 A HN 0.793 nan 8.150 nan 0.000 0.610 25 S N -0.845 114.699 115.700 -0.259 0.000 2.651 25 S HA 0.465 4.933 4.470 -0.002 0.000 0.291 25 S C 0.901 175.597 174.600 0.160 0.000 1.141 25 S CA -0.453 57.738 58.200 -0.016 0.000 1.027 25 S CB 1.040 64.244 63.200 0.008 0.000 1.043 25 S HN 0.555 nan 8.310 nan 0.000 0.530 26 L N 1.045 122.316 121.223 0.079 0.000 2.083 26 L HA -0.036 4.303 4.340 -0.002 0.000 0.209 26 L C 1.751 178.642 176.870 0.036 0.000 1.083 26 L CA 2.084 56.932 54.840 0.013 0.000 0.752 26 L CB -0.987 41.047 42.059 -0.042 0.000 0.899 26 L HN 0.793 nan 8.230 nan 0.000 0.433 27 D N -0.990 119.447 120.400 0.061 0.000 2.123 27 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 27 D C 2.065 178.437 176.300 0.120 0.000 0.992 27 D CA 1.920 55.967 54.000 0.078 0.000 0.833 27 D CB -0.250 40.599 40.800 0.081 0.000 0.954 27 D HN 0.388 nan 8.370 nan 0.000 0.455 28 T N 1.220 115.868 114.554 0.157 0.000 2.708 28 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 28 T C 1.927 176.688 174.700 0.101 0.000 1.037 28 T CA 0.537 62.739 62.100 0.170 0.000 1.146 28 T CB -0.367 68.637 68.868 0.226 0.000 0.865 28 T HN 0.033 nan 8.240 nan 0.000 0.435 29 L N 1.249 122.549 121.223 0.128 0.000 2.042 29 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 29 L C 2.180 179.080 176.870 0.050 0.000 1.076 29 L CA 1.845 56.636 54.840 -0.081 0.000 0.749 29 L CB -0.480 41.433 42.059 -0.243 0.000 0.893 29 L HN 0.109 nan 8.230 nan 0.000 0.432 30 K N -0.830 119.602 120.400 0.052 0.000 2.057 30 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 30 K C 2.082 178.784 176.600 0.170 0.000 1.049 30 K CA 1.291 57.628 56.287 0.084 0.000 0.931 30 K CB -0.358 32.158 32.500 0.028 0.000 0.714 30 K HN 0.490 nan 8.250 nan 0.000 0.440 31 A N 1.257 124.176 122.820 0.164 0.000 1.898 31 A HA -0.102 4.216 4.320 -0.002 0.000 0.216 31 A C 2.090 179.813 177.584 0.232 0.000 1.181 31 A CA 1.157 53.345 52.037 0.252 0.000 0.620 31 A CB -0.576 18.622 19.000 0.331 0.000 0.819 31 A HN 0.143 nan 8.150 nan 0.000 0.442 32 L N -1.823 119.453 121.223 0.087 0.000 2.093 32 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 32 L C 2.543 179.642 176.870 0.382 0.000 1.085 32 L CA 1.741 56.689 54.840 0.180 0.000 0.755 32 L CB -0.726 41.399 42.059 0.109 0.000 0.904 32 L HN 0.569 nan 8.230 nan 0.000 0.435 33 H N -1.156 118.077 119.070 0.272 0.000 2.491 33 H HA -0.187 4.368 4.556 -0.002 0.000 0.290 33 H C 1.970 177.378 175.328 0.133 0.000 1.050 33 H CA 1.116 57.221 56.048 0.094 0.000 1.309 33 H CB 0.285 30.072 29.762 0.042 0.000 1.392 33 H HN 0.247 nan 8.280 nan 0.000 0.554 34 F N 0.195 120.276 119.950 0.218 0.000 2.179 34 F HA 0.129 4.655 4.527 -0.002 0.000 0.292 34 F C 2.334 178.238 175.800 0.174 0.000 1.089 34 F CA 1.020 59.129 58.000 0.181 0.000 1.295 34 F CB -0.688 38.405 39.000 0.155 0.000 1.041 34 F HN 0.147 nan 8.300 nan 0.000 0.487 35 A N -0.382 122.541 122.820 0.171 0.000 1.930 35 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 35 A C 2.350 179.966 177.584 0.054 0.000 1.175 35 A CA 1.645 53.713 52.037 0.052 0.000 0.627 35 A CB -1.391 17.713 19.000 0.174 0.000 0.815 35 A HN 0.622 nan 8.150 nan 0.000 0.443 36 H N 0.942 120.030 119.070 0.029 0.000 2.267 36 H HA -0.074 4.480 4.556 -0.002 0.000 0.297 36 H C -0.967 174.358 175.328 -0.004 0.000 1.080 36 H CA 2.255 58.321 56.048 0.029 0.000 1.278 36 H CB -1.092 28.702 29.762 0.053 0.000 1.365 36 H HN 0.303 nan 8.280 nan 0.000 0.489 37 P HA 0.004 nan 4.420 nan 0.000 0.237 37 P C 1.266 178.577 177.300 0.019 0.000 1.178 37 P CA 1.001 64.169 63.100 0.112 0.000 0.766 37 P CB -0.178 31.531 31.700 0.014 0.000 0.876 38 Q N -0.753 119.022 119.800 -0.042 0.000 2.212 38 Q HA 0.076 4.415 4.340 -0.002 0.000 0.199 38 Q C 2.011 177.985 176.000 -0.043 0.000 0.950 38 Q CA 1.276 57.040 55.803 -0.066 0.000 0.863 38 Q CB -0.283 28.355 28.738 -0.167 0.000 0.944 38 Q HN 0.203 nan 8.270 nan 0.000 0.465 39 A N 0.297 123.081 122.820 -0.061 0.000 1.997 39 A HA 0.160 4.478 4.320 -0.002 0.000 0.212 39 A C 0.955 178.487 177.584 -0.087 0.000 1.178 39 A CA 0.267 52.255 52.037 -0.082 0.000 0.698 39 A CB 0.431 19.361 19.000 -0.117 0.000 0.842 39 A HN 0.177 nan 8.150 nan 0.000 0.458 40 I N 2.093 122.614 120.570 -0.081 0.000 2.382 40 I HA 0.282 4.450 4.170 -0.002 0.000 0.285 40 I C -2.569 173.647 176.117 0.166 0.000 1.007 40 I CA -2.421 58.856 61.300 -0.039 0.000 1.142 40 I CB 2.177 40.051 38.000 -0.211 0.000 1.289 40 I HN 0.071 nan 8.210 nan 0.000 0.453 41 P HA 0.057 nan 4.420 nan 0.000 0.274 41 P C -0.755 176.741 177.300 0.326 0.000 1.231 41 P CA -0.203 62.993 63.100 0.161 0.000 0.790 41 P CB 0.827 32.565 31.700 0.063 0.000 0.951 42 F N 2.661 122.699 119.950 0.147 0.000 2.427 42 F HA 0.272 4.799 4.527 -0.001 0.000 0.352 42 F C 0.218 176.088 175.800 0.117 0.000 1.100 42 F CA 0.513 58.608 58.000 0.159 0.000 1.191 42 F CB 0.550 39.532 39.000 -0.030 0.000 1.128 42 F HN 0.385 nan 8.300 nan 0.000 0.533 43 E N 2.869 122.887 120.200 -0.303 0.000 2.388 43 E HA 0.213 4.562 4.350 -0.002 0.000 0.280 43 E C -1.620 174.807 176.600 -0.289 0.000 1.019 43 E CA -0.998 55.325 56.400 -0.129 0.000 0.806 43 E CB 0.674 30.347 29.700 -0.045 0.000 1.246 43 E HN 0.406 nan 8.360 nan 0.000 0.443 44 N N 2.516 121.154 118.700 -0.103 0.000 2.467 44 N HA 0.111 4.849 4.740 -0.002 0.000 0.278 44 N C -0.002 175.494 175.510 -0.024 0.000 1.306 44 N CA -0.319 52.647 53.050 -0.142 0.000 0.905 44 N CB 0.047 38.615 38.487 0.135 0.000 1.236 44 N HN 0.450 nan 8.380 nan 0.000 0.509 45 I N 1.041 121.595 120.570 -0.027 0.000 2.163 45 I HA -0.229 3.940 4.170 -0.002 0.000 0.243 45 I C 1.499 177.672 176.117 0.092 0.000 1.085 45 I CA 1.238 62.590 61.300 0.087 0.000 1.347 45 I CB -0.726 37.286 38.000 0.020 0.000 1.044 45 I HN 0.130 nan 8.210 nan 0.000 0.408 46 D N 0.566 120.942 120.400 -0.040 0.000 2.092 46 D HA -0.128 4.510 4.640 -0.002 0.000 0.193 46 D C -0.345 175.926 176.300 -0.049 0.000 0.994 46 D CA 1.551 55.518 54.000 -0.055 0.000 0.828 46 D CB -1.604 39.130 40.800 -0.110 0.000 0.963 46 D HN 0.208 nan 8.370 nan 0.000 0.450 47 P HA -0.136 nan 4.420 nan 0.000 0.216 47 P C 1.530 178.863 177.300 0.056 0.000 1.153 47 P CA 0.804 63.868 63.100 -0.060 0.000 0.858 47 P CB -0.192 31.440 31.700 -0.114 0.000 0.789 48 F N 0.300 120.237 119.950 -0.021 0.000 2.126 48 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 48 F C 1.730 177.529 175.800 -0.002 0.000 1.096 48 F CA 1.427 59.434 58.000 0.011 0.000 1.255 48 F CB -0.858 38.178 39.000 0.059 0.000 0.997 48 F HN -0.247 nan 8.300 nan 0.000 0.479 49 L N 0.016 121.237 121.223 -0.002 0.000 2.610 49 L HA 0.162 4.501 4.340 -0.002 0.000 0.232 49 L C 1.627 178.433 176.870 -0.107 0.000 1.149 49 L CA 0.605 55.390 54.840 -0.091 0.000 0.872 49 L CB -1.192 40.894 42.059 0.045 0.000 0.992 49 L HN 0.438 nan 8.230 nan 0.000 0.447 50 G N 0.929 109.667 108.800 -0.103 0.000 2.160 50 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.251 50 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.251 50 G C 0.234 175.098 174.900 -0.060 0.000 1.008 50 G CA -0.043 45.004 45.100 -0.088 0.000 0.724 50 G HN 0.440 nan 8.290 nan 0.000 0.514 51 R N -0.096 120.374 120.500 -0.050 0.000 2.598 51 R HA 0.550 4.889 4.340 -0.002 0.000 0.279 51 R C -2.698 173.573 176.300 -0.049 0.000 0.984 51 R CA -1.988 54.088 56.100 -0.040 0.000 0.999 51 R CB 1.136 31.417 30.300 -0.032 0.000 1.114 51 R HN 0.089 nan 8.270 nan 0.000 0.493 52 P HA 0.108 nan 4.420 nan 0.000 0.278 52 P C -0.629 176.653 177.300 -0.030 0.000 1.238 52 P CA -0.451 62.639 63.100 -0.016 0.000 0.794 52 P CB 0.737 32.447 31.700 0.017 0.000 0.955 53 V N 4.858 124.758 119.914 -0.023 0.000 2.350 53 V HA 0.297 4.415 4.120 -0.002 0.000 0.276 53 V C 0.498 176.618 176.094 0.043 0.000 1.028 53 V CA -0.521 61.768 62.300 -0.018 0.000 0.860 53 V CB 0.544 32.340 31.823 -0.045 0.000 0.990 53 V HN 0.423 nan 8.190 nan 0.000 0.453 54 R N 4.891 125.412 120.500 0.034 0.000 2.297 54 R HA 0.490 4.829 4.340 -0.002 0.000 0.308 54 R C 0.435 176.775 176.300 0.066 0.000 1.029 54 R CA -0.568 55.562 56.100 0.050 0.000 0.929 54 R CB 1.146 31.466 30.300 0.034 0.000 1.046 54 R HN 0.644 nan 8.270 nan 0.000 0.461 55 L N 1.318 122.590 121.223 0.081 0.000 2.616 55 L HA 0.098 4.437 4.340 -0.002 0.000 0.229 55 L C 0.690 177.625 176.870 0.109 0.000 1.110 55 L CA -0.056 54.846 54.840 0.104 0.000 0.884 55 L CB -0.111 42.012 42.059 0.107 0.000 1.115 55 L HN 0.611 nan 8.230 nan 0.000 0.481 56 D N 0.659 121.107 120.400 0.082 0.000 2.423 56 D HA -0.079 4.560 4.640 -0.002 0.000 0.238 56 D C 1.228 177.560 176.300 0.053 0.000 1.142 56 D CA -0.369 53.674 54.000 0.072 0.000 0.884 56 D CB 2.178 43.006 40.800 0.047 0.000 1.199 56 D HN -0.120 nan 8.370 nan 0.000 0.438 57 L N 2.958 124.190 121.223 0.015 0.000 2.079 57 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 57 L C 2.436 179.291 176.870 -0.025 0.000 1.081 57 L CA 2.325 57.123 54.840 -0.070 0.000 0.752 57 L CB -1.138 40.751 42.059 -0.283 0.000 0.896 57 L HN 0.685 nan 8.230 nan 0.000 0.433 58 A N -0.700 122.111 122.820 -0.015 0.000 1.898 58 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 58 A C 2.456 180.037 177.584 -0.005 0.000 1.181 58 A CA 1.737 53.766 52.037 -0.014 0.000 0.620 58 A CB -1.133 17.860 19.000 -0.011 0.000 0.819 58 A HN 0.543 nan 8.150 nan 0.000 0.442 59 A N -0.280 122.543 122.820 0.006 0.000 1.933 59 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 59 A C 2.170 179.761 177.584 0.012 0.000 1.175 59 A CA 1.517 53.559 52.037 0.009 0.000 0.628 59 A CB -0.580 18.430 19.000 0.017 0.000 0.814 59 A HN 0.482 nan 8.150 nan 0.000 0.444 60 L N -0.950 120.291 121.223 0.030 0.000 2.056 60 L HA -0.245 4.094 4.340 -0.002 0.000 0.207 60 L C 2.927 179.822 176.870 0.041 0.000 1.078 60 L CA 1.604 56.472 54.840 0.047 0.000 0.749 60 L CB -0.614 41.502 42.059 0.095 0.000 0.901 60 L HN 0.500 nan 8.230 nan 0.000 0.433 61 Q N -0.351 119.467 119.800 0.030 0.000 2.079 61 Q HA -0.239 4.100 4.340 -0.002 0.000 0.200 61 Q C 1.751 177.742 176.000 -0.016 0.000 0.974 61 Q CA 1.766 57.571 55.803 0.003 0.000 0.840 61 Q CB -0.210 28.496 28.738 -0.054 0.000 0.898 61 Q HN 0.437 nan 8.270 nan 0.000 0.430 62 D N 0.876 121.265 120.400 -0.019 0.000 2.106 62 D HA -0.203 4.436 4.640 -0.002 0.000 0.191 62 D C 1.862 178.147 176.300 -0.026 0.000 0.997 62 D CA 1.446 55.432 54.000 -0.024 0.000 0.834 62 D CB 0.111 40.899 40.800 -0.020 0.000 0.956 62 D HN 0.049 nan 8.370 nan 0.000 0.448 63 K N -0.514 119.872 120.400 -0.024 0.000 2.031 63 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 63 K C 2.108 178.682 176.600 -0.044 0.000 1.049 63 K CA 1.014 57.280 56.287 -0.036 0.000 0.939 63 K CB -0.004 32.471 32.500 -0.041 0.000 0.717 63 K HN 0.217 nan 8.250 nan 0.000 0.438 64 I N -0.156 120.394 120.570 -0.034 0.000 2.810 64 I HA -0.131 4.037 4.170 -0.002 0.000 0.262 64 I C 1.977 178.074 176.117 -0.034 0.000 1.131 64 I CA 0.207 61.480 61.300 -0.046 0.000 1.453 64 I CB 0.389 38.367 38.000 -0.038 0.000 1.161 64 I HN -0.045 nan 8.210 nan 0.000 0.444 65 V N 1.008 120.918 119.914 -0.007 0.000 2.283 65 V HA -0.125 3.994 4.120 -0.002 0.000 0.239 65 V C 2.228 178.299 176.094 -0.038 0.000 1.035 65 V CA 1.303 63.596 62.300 -0.011 0.000 1.018 65 V CB -0.379 31.452 31.823 0.013 0.000 0.658 65 V HN 0.255 nan 8.190 nan 0.000 0.459 66 L N 0.604 121.804 121.223 -0.038 0.000 2.044 66 L HA 0.008 4.346 4.340 -0.002 0.000 0.205 66 L C 2.477 179.323 176.870 -0.040 0.000 1.075 66 L CA 1.806 56.621 54.840 -0.041 0.000 0.747 66 L CB -1.061 40.974 42.059 -0.040 0.000 0.903 66 L HN 0.505 nan 8.230 nan 0.000 0.435 67 G N -1.257 107.519 108.800 -0.040 0.000 2.813 67 G HA2 0.173 4.131 3.960 -0.002 0.000 0.209 67 G HA3 0.173 4.131 3.960 -0.002 0.000 0.209 67 G C 1.273 176.143 174.900 -0.050 0.000 1.150 67 G CA 0.502 45.577 45.100 -0.043 0.000 0.785 67 G HN 0.548 nan 8.290 nan 0.000 0.535 68 G N -0.311 108.456 108.800 -0.055 0.000 2.153 68 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.252 68 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.252 68 G C 0.674 175.531 174.900 -0.071 0.000 0.994 68 G CA 0.532 45.594 45.100 -0.063 0.000 0.698 68 G HN 0.665 nan 8.290 nan 0.000 0.521 69 R N -0.485 119.971 120.500 -0.074 0.000 2.524 69 R HA 0.660 4.999 4.340 -0.002 0.000 0.236 69 R C 1.176 177.415 176.300 -0.102 0.000 1.240 69 R CA -0.049 56.001 56.100 -0.084 0.000 1.111 69 R CB 0.487 30.738 30.300 -0.083 0.000 1.436 69 R HN 0.274 nan 8.270 nan 0.000 0.573 70 G N -1.600 107.132 108.800 -0.113 0.000 3.212 70 G HA2 0.674 4.633 3.960 -0.002 0.000 0.188 70 G HA3 0.674 4.633 3.960 -0.002 0.000 0.188 70 G C -0.864 173.909 174.900 -0.212 0.000 1.254 70 G CA -0.297 44.717 45.100 -0.142 0.000 0.957 70 G HN 0.685 nan 8.290 nan 0.000 0.596 71 G N -2.107 106.545 108.800 -0.247 0.000 2.430 71 G HA2 0.550 4.509 3.960 -0.002 0.000 0.300 71 G HA3 0.550 4.509 3.960 -0.002 0.000 0.300 71 G C -0.993 173.732 174.900 -0.293 0.000 1.330 71 G CA -0.208 44.725 45.100 -0.278 0.000 0.813 71 G HN 1.068 nan 8.290 nan 0.000 0.487 72 Y N -1.976 118.035 120.300 -0.481 0.000 2.780 72 Y HA 0.441 4.990 4.550 -0.002 0.000 0.340 72 Y C 2.330 178.104 175.900 -0.209 0.000 1.216 72 Y CA -0.260 57.372 58.100 -0.780 0.000 1.245 72 Y CB 0.358 38.240 38.460 -0.963 0.000 1.492 72 Y HN 0.884 nan 8.280 nan 0.000 0.660 73 C N -0.614 118.584 119.300 -0.170 0.000 2.413 73 C HA -0.184 4.274 4.460 -0.002 0.000 0.276 73 C C 2.209 176.997 174.990 -0.337 0.000 1.236 73 C CA 0.717 59.619 59.018 -0.194 0.000 1.735 73 C CB -2.123 25.448 27.740 -0.282 0.000 2.031 73 C HN 0.818 nan 8.230 nan 0.000 0.474 74 F N 2.044 121.883 119.950 -0.184 0.000 2.186 74 F HA -0.011 4.515 4.527 -0.002 0.000 0.299 74 F C 2.681 178.435 175.800 -0.076 0.000 1.090 74 F CA 1.922 59.789 58.000 -0.220 0.000 1.307 74 F CB -0.654 38.246 39.000 -0.168 0.000 1.019 74 F HN 0.302 nan 8.300 nan 0.000 0.489 75 E N -0.740 119.579 120.200 0.199 0.000 2.072 75 E HA -0.172 4.177 4.350 -0.002 0.000 0.190 75 E C 2.043 178.684 176.600 0.068 0.000 0.982 75 E CA 1.033 57.503 56.400 0.117 0.000 0.803 75 E CB -0.300 29.431 29.700 0.053 0.000 0.755 75 E HN 0.484 nan 8.360 nan 0.000 0.453 76 H N 0.572 119.687 119.070 0.076 0.000 2.321 76 H HA -0.012 4.543 4.556 -0.002 0.000 0.300 76 H C 1.894 177.226 175.328 0.007 0.000 1.087 76 H CA 1.174 57.290 56.048 0.114 0.000 1.319 76 H CB 0.129 29.937 29.762 0.077 0.000 1.379 76 H HN 0.119 nan 8.280 nan 0.000 0.501 77 N N 0.587 119.307 118.700 0.034 0.000 2.300 77 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 77 N C 2.298 177.758 175.510 -0.083 0.000 1.016 77 N CA 0.195 53.195 53.050 -0.084 0.000 0.876 77 N CB -0.094 38.258 38.487 -0.224 0.000 0.979 77 N HN 0.253 nan 8.380 nan 0.000 0.432 78 L N 0.454 121.634 121.223 -0.073 0.000 2.046 78 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 78 L C 2.270 179.156 176.870 0.027 0.000 1.077 78 L CA 0.734 55.538 54.840 -0.060 0.000 0.747 78 L CB -0.399 41.686 42.059 0.043 0.000 0.896 78 L HN 0.115 nan 8.230 nan 0.000 0.432 79 L N -0.944 120.360 121.223 0.135 0.000 2.017 79 L HA -0.254 4.084 4.340 -0.002 0.000 0.208 79 L C 2.340 179.191 176.870 -0.032 0.000 1.073 79 L CA 1.763 56.706 54.840 0.172 0.000 0.745 79 L CB -0.638 41.585 42.059 0.274 0.000 0.894 79 L HN 0.074 nan 8.230 nan 0.000 0.432 80 F N -0.499 119.352 119.950 -0.165 0.000 2.161 80 F HA -0.272 4.253 4.527 -0.002 0.000 0.300 80 F C 2.489 178.075 175.800 -0.356 0.000 1.089 80 F CA 2.043 59.870 58.000 -0.288 0.000 1.282 80 F CB -0.287 38.500 39.000 -0.355 0.000 1.010 80 F HN 0.211 nan 8.300 nan 0.000 0.485 81 M N -0.885 118.556 119.600 -0.264 0.000 2.086 81 M HA -0.246 4.233 4.480 -0.002 0.000 0.261 81 M C 2.409 178.410 176.300 -0.498 0.000 1.067 81 M CA 1.862 56.935 55.300 -0.378 0.000 1.116 81 M CB -0.605 31.792 32.600 -0.339 0.000 1.348 81 M HN 0.122 nan 8.290 nan 0.000 0.407 82 H N -0.034 118.734 119.070 -0.503 0.000 2.352 82 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 82 H C 2.145 176.786 175.328 -1.145 0.000 1.097 82 H CA 1.859 57.421 56.048 -0.810 0.000 1.311 82 H CB -0.602 28.550 29.762 -1.017 0.000 1.377 82 H HN 0.571 nan 8.280 nan 0.000 0.504 83 A N 1.213 123.399 122.820 -1.058 0.000 1.898 83 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 83 A C 2.757 180.102 177.584 -0.398 0.000 1.181 83 A CA 0.959 52.562 52.037 -0.723 0.000 0.620 83 A CB -0.823 17.720 19.000 -0.762 0.000 0.819 83 A HN 0.253 nan 8.150 nan 0.000 0.442 84 L N -0.862 120.059 121.223 -0.504 0.000 2.046 84 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 84 L C 2.588 179.445 176.870 -0.021 0.000 1.077 84 L CA 1.733 56.396 54.840 -0.295 0.000 0.747 84 L CB -0.483 41.217 42.059 -0.598 0.000 0.896 84 L HN 0.361 nan 8.230 nan 0.000 0.432 85 K N 0.144 120.450 120.400 -0.157 0.000 2.063 85 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 85 K C 2.176 178.750 176.600 -0.044 0.000 1.048 85 K CA 1.436 57.675 56.287 -0.080 0.000 0.928 85 K CB -0.258 32.171 32.500 -0.119 0.000 0.713 85 K HN 0.287 nan 8.250 nan 0.000 0.442 86 A N 0.791 123.565 122.820 -0.077 0.000 2.015 86 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 86 A C 1.887 179.501 177.584 0.049 0.000 1.163 86 A CA 1.105 53.155 52.037 0.023 0.000 0.646 86 A CB -0.360 18.714 19.000 0.124 0.000 0.806 86 A HN 0.177 nan 8.150 nan 0.000 0.448 87 L N -1.621 119.635 121.223 0.056 0.000 2.558 87 L HA 0.210 4.549 4.340 -0.002 0.000 0.225 87 L C 1.611 178.426 176.870 -0.092 0.000 1.128 87 L CA 0.640 55.508 54.840 0.046 0.000 0.868 87 L CB 0.052 42.202 42.059 0.152 0.000 1.006 87 L HN 0.560 nan 8.230 nan 0.000 0.454 88 G N -0.902 107.859 108.800 -0.065 0.000 2.148 88 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.203 88 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.203 88 G C 0.095 174.886 174.900 -0.183 0.000 0.993 88 G CA -0.672 44.351 45.100 -0.129 0.000 0.661 88 G HN 0.098 nan 8.290 nan 0.000 0.518 89 F N 1.093 120.992 119.950 -0.085 0.000 2.410 89 F HA 0.481 5.007 4.527 -0.002 0.000 0.334 89 F C 1.061 176.817 175.800 -0.072 0.000 1.134 89 F CA -0.018 57.930 58.000 -0.087 0.000 1.227 89 F CB 0.801 39.723 39.000 -0.130 0.000 1.194 89 F HN 0.124 nan 8.300 nan 0.000 0.571 90 E N 2.226 122.523 120.200 0.161 0.000 2.130 90 E HA 0.470 4.819 4.350 -0.002 0.000 0.284 90 E C -1.527 175.117 176.600 0.073 0.000 1.018 90 E CA -0.464 55.986 56.400 0.084 0.000 0.817 90 E CB 1.277 31.017 29.700 0.067 0.000 1.078 90 E HN 0.486 nan 8.360 nan 0.000 0.396 91 V N 3.372 123.302 119.914 0.027 0.000 2.888 91 V HA 0.884 5.003 4.120 -0.002 0.000 0.309 91 V C -0.706 175.377 176.094 -0.019 0.000 1.114 91 V CA -0.021 62.270 62.300 -0.015 0.000 0.940 91 V CB 1.906 33.680 31.823 -0.082 0.000 1.021 91 V HN 0.693 nan 8.190 nan 0.000 0.426 92 G N 2.993 111.780 108.800 -0.022 0.000 2.619 92 G HA2 0.686 4.645 3.960 -0.002 0.000 0.296 92 G HA3 0.686 4.645 3.960 -0.002 0.000 0.296 92 G C -0.293 174.587 174.900 -0.034 0.000 1.334 92 G CA -0.318 44.771 45.100 -0.019 0.000 0.934 92 G HN 1.329 nan 8.290 nan 0.000 0.476 93 G N -0.641 108.143 108.800 -0.026 0.000 2.395 93 G HA2 0.572 4.531 3.960 -0.002 0.000 0.283 93 G HA3 0.572 4.531 3.960 -0.002 0.000 0.283 93 G C -0.329 174.568 174.900 -0.004 0.000 1.178 93 G CA -0.334 44.796 45.100 0.050 0.000 0.837 93 G HN 0.574 nan 8.290 nan 0.000 0.518 94 L N 0.349 121.592 121.223 0.033 0.000 2.257 94 L HA 0.858 5.196 4.340 -0.002 0.000 0.257 94 L C 0.243 177.147 176.870 0.058 0.000 1.033 94 L CA -1.207 53.632 54.840 -0.001 0.000 0.835 94 L CB 2.263 44.273 42.059 -0.081 0.000 1.398 94 L HN 0.653 nan 8.230 nan 0.000 0.429 95 A N 0.421 123.274 122.820 0.055 0.000 2.454 95 A HA 0.962 5.281 4.320 -0.002 0.000 0.302 95 A C -1.319 176.312 177.584 0.078 0.000 1.079 95 A CA -0.370 51.714 52.037 0.080 0.000 0.731 95 A CB 1.946 21.015 19.000 0.116 0.000 1.299 95 A HN 0.766 nan 8.150 nan 0.000 0.413 96 A N 0.990 123.835 122.820 0.042 0.000 2.498 96 A HA 0.786 5.104 4.320 -0.002 0.000 0.298 96 A C -0.580 177.096 177.584 0.152 0.000 1.075 96 A CA -0.765 51.339 52.037 0.111 0.000 0.714 96 A CB 1.165 20.084 19.000 -0.135 0.000 1.299 96 A HN 0.802 nan 8.150 nan 0.000 0.407 97 R N 0.814 121.425 120.500 0.185 0.000 2.254 97 R HA 0.484 4.823 4.340 -0.002 0.000 0.318 97 R C -0.904 175.539 176.300 0.238 0.000 1.031 97 R CA -0.588 55.615 56.100 0.173 0.000 0.905 97 R CB 1.447 31.805 30.300 0.098 0.000 1.050 97 R HN 0.413 nan 8.270 nan 0.000 0.456 98 V N 5.512 125.583 119.914 0.261 0.000 2.488 98 V HA 0.047 4.166 4.120 -0.002 0.000 0.277 98 V C 1.130 177.387 176.094 0.272 0.000 1.046 98 V CA 0.172 62.676 62.300 0.339 0.000 0.986 98 V CB 0.986 33.033 31.823 0.375 0.000 0.989 98 V HN 0.757 nan 8.190 nan 0.000 0.475 99 L N 3.800 125.204 121.223 0.302 0.000 2.575 99 L HA 0.219 4.558 4.340 -0.002 0.000 0.228 99 L C 1.073 178.093 176.870 0.250 0.000 1.075 99 L CA -0.035 54.933 54.840 0.214 0.000 0.867 99 L CB 0.132 42.290 42.059 0.165 0.000 1.097 99 L HN 0.620 nan 8.230 nan 0.000 0.485 100 W N 3.431 124.827 121.300 0.160 0.000 2.443 100 W HA 0.240 4.898 4.660 -0.002 0.000 0.335 100 W C 0.737 177.296 176.519 0.066 0.000 1.382 100 W CA 1.928 59.360 57.345 0.145 0.000 1.305 100 W CB 0.040 29.690 29.460 0.316 0.000 1.283 100 W HN 0.286 nan 8.180 nan 0.000 0.567 101 G N 4.405 113.033 108.800 -0.287 0.000 2.632 101 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.224 101 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.224 101 G C -0.992 173.848 174.900 -0.099 0.000 1.341 101 G CA -0.471 44.499 45.100 -0.216 0.000 0.880 101 G HN 0.653 nan 8.290 nan 0.000 0.566 102 Q N -0.253 119.501 119.800 -0.075 0.000 2.322 102 Q HA 0.601 4.939 4.340 -0.002 0.000 0.265 102 Q C -0.328 175.652 176.000 -0.032 0.000 0.985 102 Q CA -0.211 55.562 55.803 -0.051 0.000 0.849 102 Q CB 1.621 30.327 28.738 -0.053 0.000 1.274 102 Q HN 0.715 nan 8.270 nan 0.000 0.449 103 S N 1.911 117.603 115.700 -0.013 0.000 2.532 103 S HA 0.228 4.697 4.470 -0.002 0.000 0.301 103 S C 0.319 174.921 174.600 0.004 0.000 1.083 103 S CA -0.506 57.692 58.200 -0.003 0.000 1.025 103 S CB 1.356 64.566 63.200 0.017 0.000 1.056 103 S HN 0.727 nan 8.310 nan 0.000 0.494 104 E N 1.149 121.356 120.200 0.011 0.000 2.511 104 E HA 0.026 4.374 4.350 -0.002 0.000 0.196 104 E C -0.574 176.041 176.600 0.025 0.000 1.066 104 E CA 0.454 56.865 56.400 0.018 0.000 0.871 104 E CB 0.215 29.929 29.700 0.024 0.000 0.863 104 E HN 0.538 nan 8.360 nan 0.000 0.520 105 D N -0.781 119.637 120.400 0.029 0.000 2.185 105 D HA 0.210 4.849 4.640 -0.002 0.000 0.247 105 D C 0.552 176.866 176.300 0.024 0.000 1.027 105 D CA -0.139 53.880 54.000 0.031 0.000 0.861 105 D CB 1.936 42.761 40.800 0.042 0.000 1.202 105 D HN -0.075 nan 8.370 nan 0.000 0.453 106 A N 2.870 125.702 122.820 0.020 0.000 1.877 106 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 106 A C 1.071 178.664 177.584 0.016 0.000 1.186 106 A CA 0.969 53.016 52.037 0.016 0.000 0.620 106 A CB -0.177 18.831 19.000 0.013 0.000 0.822 106 A HN 0.620 nan 8.150 nan 0.000 0.443 107 I N 0.987 121.567 120.570 0.016 0.000 2.378 107 I HA 0.268 4.437 4.170 -0.002 0.000 0.291 107 I C 0.303 176.437 176.117 0.028 0.000 0.992 107 I CA -0.515 60.793 61.300 0.013 0.000 1.154 107 I CB 1.963 39.966 38.000 0.005 0.000 1.315 107 I HN 0.279 nan 8.210 nan 0.000 0.448 108 T N 2.718 117.297 114.554 0.042 0.000 2.881 108 T HA 0.717 5.065 4.350 -0.002 0.000 0.278 108 T C 0.319 175.060 174.700 0.069 0.000 0.982 108 T CA -0.859 61.281 62.100 0.067 0.000 0.989 108 T CB 1.548 70.472 68.868 0.094 0.000 1.058 108 T HN 0.607 nan 8.240 nan 0.000 0.529 109 A N 0.993 123.863 122.820 0.083 0.000 2.406 109 A HA 0.338 4.657 4.320 -0.002 0.000 0.243 109 A C 0.831 178.481 177.584 0.110 0.000 1.082 109 A CA -0.587 51.487 52.037 0.063 0.000 0.786 109 A CB -0.129 18.889 19.000 0.029 0.000 1.029 109 A HN 0.837 nan 8.150 nan 0.000 0.495 110 R N 1.563 122.119 120.500 0.093 0.000 4.154 110 R HA 0.063 4.402 4.340 -0.002 0.000 0.186 110 R C 0.841 177.261 176.300 0.200 0.000 1.750 110 R CA 0.627 56.805 56.100 0.131 0.000 1.431 110 R CB -0.180 30.178 30.300 0.097 0.000 1.383 110 R HN 0.819 nan 8.270 nan 0.000 0.788 111 S N -1.150 114.700 115.700 0.250 0.000 2.548 111 S HA -0.029 4.440 4.470 -0.002 0.000 0.215 111 S C 0.437 175.213 174.600 0.293 0.000 0.976 111 S CA -0.056 58.352 58.200 0.347 0.000 0.908 111 S CB -0.001 63.438 63.200 0.399 0.000 0.781 111 S HN 0.536 nan 8.310 nan 0.000 0.519 112 H N 1.058 120.168 119.070 0.067 0.000 2.569 112 H HA 0.693 5.247 4.556 -0.002 0.000 0.357 112 H C -0.779 174.453 175.328 -0.160 0.000 1.153 112 H CA -0.981 54.978 56.048 -0.148 0.000 1.193 112 H CB 1.604 31.290 29.762 -0.128 0.000 1.602 112 H HN 0.290 nan 8.280 nan 0.000 0.523 113 M N 6.609 125.636 119.600 -0.956 0.000 2.364 113 M HA 0.488 4.966 4.480 -0.002 0.000 0.334 113 M C -1.661 174.082 176.300 -0.927 0.000 1.107 113 M CA -0.741 54.159 55.300 -0.667 0.000 0.988 113 M CB 1.055 33.257 32.600 -0.663 0.000 1.673 113 M HN 0.701 nan 8.290 nan 0.000 0.441 114 L N 2.253 123.151 121.223 -0.542 0.000 2.223 114 L HA 0.814 5.153 4.340 -0.002 0.000 0.243 114 L C -2.009 174.714 176.870 -0.245 0.000 1.105 114 L CA -1.139 53.453 54.840 -0.414 0.000 0.943 114 L CB 1.830 43.643 42.059 -0.410 0.000 1.542 114 L HN 0.711 nan 8.230 nan 0.000 0.437 115 L N 0.625 121.737 121.223 -0.186 0.000 2.388 115 L HA 0.666 5.004 4.340 -0.002 0.000 0.264 115 L C -0.876 175.937 176.870 -0.096 0.000 0.998 115 L CA -0.728 54.044 54.840 -0.114 0.000 0.817 115 L CB 2.255 44.267 42.059 -0.078 0.000 1.338 115 L HN 0.748 nan 8.230 nan 0.000 0.414 116 R N 1.126 121.590 120.500 -0.060 0.000 2.589 116 R HA 0.840 5.178 4.340 -0.002 0.000 0.293 116 R C -1.770 174.533 176.300 0.004 0.000 0.963 116 R CA -0.685 55.402 56.100 -0.022 0.000 0.905 116 R CB 1.993 32.288 30.300 -0.008 0.000 1.144 116 R HN 0.333 nan 8.270 nan 0.000 0.459 117 V N 2.602 122.547 119.914 0.052 0.000 2.525 117 V HA 0.266 4.385 4.120 -0.002 0.000 0.299 117 V C -0.628 175.556 176.094 0.149 0.000 1.034 117 V CA -0.879 61.461 62.300 0.066 0.000 0.863 117 V CB 1.819 33.635 31.823 -0.012 0.000 0.999 117 V HN 0.792 nan 8.190 nan 0.000 0.423 118 E N 4.220 124.500 120.200 0.133 0.000 2.081 118 E HA 0.441 4.790 4.350 -0.002 0.000 0.281 118 E C -1.270 175.430 176.600 0.166 0.000 0.986 118 E CA -0.672 55.813 56.400 0.143 0.000 0.796 118 E CB 2.222 31.976 29.700 0.091 0.000 1.085 118 E HN 0.307 nan 8.360 nan 0.000 0.398 119 L N 3.458 124.809 121.223 0.213 0.000 2.343 119 L HA 0.199 4.537 4.340 -0.002 0.000 0.278 119 L C -0.221 176.741 176.870 0.153 0.000 0.996 119 L CA -0.326 54.624 54.840 0.184 0.000 0.831 119 L CB 0.988 43.160 42.059 0.189 0.000 1.232 119 L HN 0.494 nan 8.230 nan 0.000 0.413 120 D N 4.191 124.646 120.400 0.091 0.000 2.686 120 D HA -0.191 4.448 4.640 -0.002 0.000 0.235 120 D C 1.237 177.579 176.300 0.069 0.000 1.160 120 D CA 1.641 55.682 54.000 0.068 0.000 0.645 120 D CB -0.796 40.044 40.800 0.067 0.000 1.039 120 D HN 1.189 nan 8.370 nan 0.000 0.423 121 G N 0.117 108.957 108.800 0.067 0.000 2.168 121 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.263 121 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.263 121 G C 0.333 175.263 174.900 0.051 0.000 0.977 121 G CA 0.777 45.909 45.100 0.053 0.000 0.659 121 G HN 0.909 nan 8.290 nan 0.000 0.533 122 R N -0.151 120.397 120.500 0.080 0.000 2.604 122 R HA 0.650 4.989 4.340 -0.002 0.000 0.287 122 R C -0.786 175.552 176.300 0.064 0.000 0.970 122 R CA -0.277 55.846 56.100 0.040 0.000 0.946 122 R CB 1.133 31.441 30.300 0.014 0.000 1.127 122 R HN 0.021 nan 8.270 nan 0.000 0.473 123 T N 3.540 118.069 114.554 -0.041 0.000 2.767 123 T HA 0.288 4.636 4.350 -0.002 0.000 0.288 123 T C -1.026 173.589 174.700 -0.143 0.000 0.963 123 T CA -0.029 62.060 62.100 -0.019 0.000 1.019 123 T CB 0.193 69.034 68.868 -0.045 0.000 0.923 123 T HN 0.396 nan 8.240 nan 0.000 0.468 124 Y N 1.965 122.253 120.300 -0.020 0.000 2.528 124 Y HA 0.639 5.188 4.550 -0.002 0.000 0.335 124 Y C 0.635 176.504 175.900 -0.053 0.000 1.093 124 Y CA -1.450 56.630 58.100 -0.034 0.000 1.134 124 Y CB 1.149 39.597 38.460 -0.020 0.000 1.253 124 Y HN 0.572 nan 8.280 nan 0.000 0.478 125 I N 0.337 120.955 120.570 0.079 0.000 2.676 125 I HA 0.978 5.147 4.170 -0.002 0.000 0.309 125 I C -0.734 175.419 176.117 0.061 0.000 0.990 125 I CA -0.800 60.499 61.300 -0.002 0.000 1.168 125 I CB 1.869 39.793 38.000 -0.127 0.000 1.343 125 I HN 0.547 nan 8.210 nan 0.000 0.482 126 A N 2.905 125.756 122.820 0.053 0.000 2.475 126 A HA 0.732 5.051 4.320 -0.002 0.000 0.301 126 A C -1.556 176.058 177.584 0.049 0.000 1.059 126 A CA -0.320 51.832 52.037 0.192 0.000 0.710 126 A CB 1.584 20.697 19.000 0.188 0.000 1.288 126 A HN 0.797 nan 8.150 nan 0.000 0.408 127 D N 1.352 121.784 120.400 0.053 0.000 2.296 127 D HA 0.211 4.850 4.640 -0.002 0.000 0.224 127 D C -0.170 176.009 176.300 -0.201 0.000 1.324 127 D CA 0.110 54.053 54.000 -0.095 0.000 0.940 127 D CB 1.060 41.903 40.800 0.072 0.000 1.492 127 D HN 0.744 nan 8.370 nan 0.000 0.531 128 V N 1.741 121.321 119.914 -0.555 0.000 3.342 128 V HA 0.618 4.736 4.120 -0.002 0.000 0.322 128 V C 1.109 176.985 176.094 -0.362 0.000 1.370 128 V CA 0.616 62.552 62.300 -0.607 0.000 1.170 128 V CB 0.656 31.720 31.823 -1.265 0.000 1.101 128 V HN 0.474 nan 8.190 nan 0.000 0.442 129 G N -0.540 108.169 108.800 -0.151 0.000 3.969 129 G HA2 0.271 4.230 3.960 -0.002 0.000 0.291 129 G HA3 0.271 4.230 3.960 -0.002 0.000 0.291 129 G C -0.337 174.699 174.900 0.227 0.000 1.016 129 G CA -0.188 44.895 45.100 -0.030 0.000 0.819 129 G HN 0.336 nan 8.290 nan 0.000 0.493 130 F N 2.226 122.142 119.950 -0.056 0.000 2.424 130 F HA 0.532 5.058 4.527 -0.002 0.000 0.356 130 F C 1.341 176.778 175.800 -0.605 0.000 1.110 130 F CA -0.523 57.308 58.000 -0.282 0.000 1.161 130 F CB 1.653 40.500 39.000 -0.254 0.000 1.115 130 F HN -0.036 nan 8.300 nan 0.000 0.507 131 G N 3.762 111.561 108.800 -1.668 0.000 2.408 131 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.217 131 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.217 131 G C 1.658 175.775 174.900 -1.304 0.000 1.150 131 G CA 0.584 44.395 45.100 -2.148 0.000 0.776 131 G HN 0.920 nan 8.290 nan 0.000 0.542 132 G N -0.383 107.414 108.800 -1.672 0.000 2.442 132 G HA2 0.109 4.068 3.960 -0.002 0.000 0.219 132 G HA3 0.109 4.068 3.960 -0.002 0.000 0.219 132 G C 0.370 174.679 174.900 -0.986 0.000 1.141 132 G CA 1.156 45.435 45.100 -1.367 0.000 0.763 132 G HN 0.762 nan 8.290 nan 0.000 0.554 133 L N 0.842 121.678 121.223 -0.645 0.000 3.096 133 L HA 0.283 4.622 4.340 -0.002 0.000 0.242 133 L C -0.176 176.661 176.870 -0.054 0.000 0.957 133 L CA -0.379 54.254 54.840 -0.344 0.000 1.141 133 L CB 0.628 42.376 42.059 -0.517 0.000 1.584 133 L HN 0.091 nan 8.230 nan 0.000 0.570 134 T N 1.700 116.192 114.554 -0.104 0.000 2.779 134 T HA 0.465 4.814 4.350 -0.002 0.000 0.296 134 T C 0.193 174.881 174.700 -0.019 0.000 0.938 134 T CA -0.499 61.572 62.100 -0.047 0.000 1.119 134 T CB 0.967 69.775 68.868 -0.101 0.000 0.891 134 T HN 0.521 nan 8.240 nan 0.000 0.526 135 L N 4.404 125.607 121.223 -0.035 0.000 2.490 135 L HA 0.313 4.652 4.340 -0.002 0.000 0.274 135 L C 1.269 178.091 176.870 -0.081 0.000 1.201 135 L CA 0.901 55.601 54.840 -0.234 0.000 0.869 135 L CB 0.705 42.532 42.059 -0.387 0.000 1.123 135 L HN 0.991 nan 8.230 nan 0.000 0.484 136 T N 1.469 115.959 114.554 -0.106 0.000 3.132 136 T HA 0.759 5.108 4.350 -0.002 0.000 0.274 136 T C 0.075 174.761 174.700 -0.024 0.000 1.011 136 T CA 0.160 62.340 62.100 0.135 0.000 0.899 136 T CB -0.052 69.056 68.868 0.400 0.000 1.089 136 T HN 0.806 nan 8.240 nan 0.000 0.543 137 A N 1.964 124.463 122.820 -0.533 0.000 2.594 137 A HA 0.823 5.142 4.320 -0.002 0.000 0.295 137 A C -3.163 173.916 177.584 -0.840 0.000 1.071 137 A CA -1.851 49.874 52.037 -0.520 0.000 0.685 137 A CB 1.387 20.266 19.000 -0.201 0.000 1.285 137 A HN 0.088 nan 8.150 nan 0.000 0.405 138 P HA 0.478 nan 4.420 nan 0.000 0.272 138 P C -0.981 176.319 177.300 0.000 0.000 1.230 138 P CA 0.026 63.036 63.100 -0.149 0.000 0.788 138 P CB 0.749 32.436 31.700 -0.021 0.000 0.949 139 L N 1.551 122.829 121.223 0.092 0.000 2.386 139 L HA 0.382 4.721 4.340 -0.002 0.000 0.271 139 L C 0.221 177.086 176.870 -0.009 0.000 0.993 139 L CA -1.352 53.512 54.840 0.039 0.000 0.819 139 L CB 2.019 44.037 42.059 -0.068 0.000 1.294 139 L HN 0.246 nan 8.230 nan 0.000 0.414 140 L N 3.070 124.182 121.223 -0.184 0.000 2.416 140 L HA 0.160 4.499 4.340 -0.002 0.000 0.272 140 L C -0.045 176.658 176.870 -0.278 0.000 1.161 140 L CA 0.062 54.601 54.840 -0.502 0.000 0.845 140 L CB 0.892 42.668 42.059 -0.472 0.000 1.119 140 L HN 0.496 nan 8.230 nan 0.000 0.464 141 L N 5.505 126.553 121.223 -0.292 0.000 2.384 141 L HA 0.301 4.640 4.340 -0.002 0.000 0.258 141 L C -0.292 176.445 176.870 -0.221 0.000 1.266 141 L CA 0.578 55.271 54.840 -0.245 0.000 1.162 141 L CB -0.675 41.220 42.059 -0.273 0.000 1.375 141 L HN 0.752 nan 8.230 nan 0.000 0.420 142 E N 4.427 124.531 120.200 -0.159 0.000 2.255 142 E HA 0.450 4.798 4.350 -0.002 0.000 0.256 142 E C -2.634 173.928 176.600 -0.063 0.000 0.887 142 E CA -2.262 54.077 56.400 -0.102 0.000 0.782 142 E CB 1.419 31.060 29.700 -0.099 0.000 1.214 142 E HN 0.258 nan 8.360 nan 0.000 0.417 143 P HA 0.166 nan 4.420 nan 0.000 0.268 143 P C 0.627 177.896 177.300 -0.051 0.000 1.204 143 P CA 0.894 63.995 63.100 0.003 0.000 0.768 143 P CB 1.086 32.827 31.700 0.068 0.000 0.842 144 G N 2.251 110.994 108.800 -0.095 0.000 2.336 144 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.233 144 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.233 144 G C 0.454 175.264 174.900 -0.149 0.000 1.053 144 G CA -0.037 44.982 45.100 -0.135 0.000 0.625 144 G HN 0.741 nan 8.290 nan 0.000 0.511 145 R N 1.958 122.396 120.500 -0.104 0.000 2.401 145 R HA 0.428 4.767 4.340 -0.002 0.000 0.299 145 R C -0.232 176.025 176.300 -0.072 0.000 1.064 145 R CA -0.049 56.007 56.100 -0.072 0.000 1.000 145 R CB 0.172 30.441 30.300 -0.052 0.000 0.973 145 R HN 0.485 nan 8.270 nan 0.000 0.438 146 E N 3.716 123.897 120.200 -0.032 0.000 2.229 146 E HA 0.072 4.421 4.350 -0.002 0.000 0.283 146 E C -0.769 175.894 176.600 0.105 0.000 1.030 146 E CA -0.140 56.291 56.400 0.052 0.000 0.836 146 E CB 1.482 31.278 29.700 0.159 0.000 1.068 146 E HN 0.508 nan 8.360 nan 0.000 0.401 147 Q N 2.530 122.426 119.800 0.159 0.000 2.321 147 Q HA 0.308 4.647 4.340 -0.002 0.000 0.270 147 Q C -0.961 175.145 176.000 0.176 0.000 1.032 147 Q CA -1.018 54.865 55.803 0.133 0.000 0.784 147 Q CB 1.970 30.764 28.738 0.094 0.000 1.264 147 Q HN 0.121 nan 8.270 nan 0.000 0.448 148 K N 1.800 122.274 120.400 0.123 0.000 2.326 148 K HA 0.268 4.587 4.320 -0.002 0.000 0.275 148 K C -0.058 176.599 176.600 0.095 0.000 1.018 148 K CA 0.281 56.634 56.287 0.110 0.000 0.962 148 K CB 0.775 33.314 32.500 0.065 0.000 0.953 148 K HN 0.732 nan 8.250 nan 0.000 0.475 149 T N -0.310 114.314 114.554 0.116 0.000 2.831 149 T HA 0.470 4.819 4.350 -0.002 0.000 0.287 149 T C -1.974 172.756 174.700 0.050 0.000 1.070 149 T CA -1.747 60.401 62.100 0.079 0.000 1.010 149 T CB 1.275 70.217 68.868 0.123 0.000 1.264 149 T HN 0.269 nan 8.240 nan 0.000 0.532 150 P HA 0.083 nan 4.420 nan 0.000 0.226 150 P C -0.049 177.122 177.300 -0.214 0.000 1.146 150 P CA 1.253 64.291 63.100 -0.102 0.000 0.773 150 P CB -0.025 31.613 31.700 -0.102 0.000 0.772 151 H N -1.997 117.157 119.070 0.139 0.000 4.610 151 H HA 0.308 4.862 4.556 -0.002 0.000 0.219 151 H C 0.317 175.717 175.328 0.119 0.000 1.417 151 H CA -0.490 55.640 56.048 0.136 0.000 0.949 151 H CB -0.599 29.257 29.762 0.157 0.000 1.289 151 H HN -0.247 nan 8.280 nan 0.000 0.502 152 E N 1.891 122.262 120.200 0.285 0.000 2.404 152 E HA 0.181 4.530 4.350 -0.002 0.000 0.261 152 E C -2.379 174.332 176.600 0.185 0.000 1.074 152 E CA -1.443 55.021 56.400 0.107 0.000 0.917 152 E CB -0.044 29.601 29.700 -0.092 0.000 0.965 152 E HN 0.231 nan 8.360 nan 0.000 0.433 153 P HA 0.094 nan 4.420 nan 0.000 0.271 153 P C -0.995 176.464 177.300 0.264 0.000 1.218 153 P CA 0.284 63.508 63.100 0.207 0.000 0.780 153 P CB 0.419 32.202 31.700 0.138 0.000 0.901 154 F N 1.058 121.173 119.950 0.274 0.000 2.620 154 F HA 0.660 5.186 4.527 -0.002 0.000 0.320 154 F C 0.692 176.618 175.800 0.211 0.000 1.069 154 F CA -0.640 57.535 58.000 0.291 0.000 0.953 154 F CB 2.282 41.341 39.000 0.098 0.000 1.322 154 F HN 0.211 nan 8.300 nan 0.000 0.479 155 R N 0.906 121.550 120.500 0.241 0.000 2.710 155 R HA 0.725 5.063 4.340 -0.002 0.000 0.270 155 R C -2.328 173.957 176.300 -0.024 0.000 1.021 155 R CA -0.827 55.245 56.100 -0.047 0.000 0.889 155 R CB 1.638 31.658 30.300 -0.467 0.000 1.243 155 R HN 0.619 nan 8.270 nan 0.000 0.464 156 I N 2.349 122.900 120.570 -0.031 0.000 2.359 156 I HA 0.370 4.538 4.170 -0.002 0.000 0.294 156 I C 0.027 176.126 176.117 -0.029 0.000 0.987 156 I CA -1.012 60.297 61.300 0.014 0.000 1.225 156 I CB 2.052 40.076 38.000 0.040 0.000 1.366 156 I HN 0.523 nan 8.210 nan 0.000 0.466 157 V N 2.104 122.010 119.914 -0.013 0.000 2.667 157 V HA 0.579 4.698 4.120 -0.002 0.000 0.308 157 V C -0.458 175.631 176.094 -0.009 0.000 1.048 157 V CA -0.717 61.555 62.300 -0.047 0.000 0.928 157 V CB 1.751 33.511 31.823 -0.104 0.000 1.004 157 V HN 0.812 nan 8.190 nan 0.000 0.444 158 E N 2.151 122.315 120.200 -0.061 0.000 2.134 158 E HA 0.703 5.052 4.350 -0.002 0.000 0.278 158 E C -0.017 176.405 176.600 -0.298 0.000 0.959 158 E CA -0.392 55.891 56.400 -0.196 0.000 0.783 158 E CB 1.585 31.203 29.700 -0.137 0.000 1.095 158 E HN 1.131 nan 8.360 nan 0.000 0.399 159 A N 3.804 126.331 122.820 -0.489 0.000 2.580 159 A HA 0.259 4.578 4.320 -0.002 0.000 0.275 159 A C 0.421 177.718 177.584 -0.480 0.000 1.321 159 A CA -0.096 51.636 52.037 -0.508 0.000 0.924 159 A CB 0.171 18.708 19.000 -0.772 0.000 1.512 159 A HN 0.754 nan 8.150 nan 0.000 0.492 160 D N 0.043 120.214 120.400 -0.381 0.000 2.103 160 D HA -0.086 4.553 4.640 -0.002 0.000 0.190 160 D C -0.174 175.969 176.300 -0.262 0.000 0.997 160 D CA 1.931 55.782 54.000 -0.247 0.000 0.833 160 D CB 0.028 40.742 40.800 -0.144 0.000 0.961 160 D HN 0.441 nan 8.370 nan 0.000 0.447 161 D N -0.312 119.930 120.400 -0.263 0.000 2.952 161 D HA 0.111 4.750 4.640 -0.002 0.000 0.373 161 D C -0.471 175.738 176.300 -0.151 0.000 1.360 161 D CA -0.239 53.643 54.000 -0.195 0.000 0.788 161 D CB 0.377 41.132 40.800 -0.075 0.000 1.192 161 D HN 0.491 nan 8.370 nan 0.000 0.462 162 H N -2.376 116.474 119.070 -0.367 0.000 2.950 162 H HA 0.319 4.873 4.556 -0.002 0.000 0.307 162 H C -1.523 173.408 175.328 -0.662 0.000 1.403 162 H CA -0.708 55.085 56.048 -0.425 0.000 1.145 162 H CB 0.262 29.909 29.762 -0.192 0.000 1.844 162 H HN -0.248 nan 8.280 nan 0.000 0.515 163 F N 0.549 120.287 119.950 -0.354 0.000 2.458 163 F HA 0.593 5.119 4.527 -0.002 0.000 0.330 163 F C 0.656 176.289 175.800 -0.278 0.000 1.082 163 F CA -0.788 56.913 58.000 -0.498 0.000 0.995 163 F CB 1.904 40.312 39.000 -0.986 0.000 1.170 163 F HN 0.203 nan 8.300 nan 0.000 0.478 164 R N 2.203 122.758 120.500 0.091 0.000 2.437 164 R HA 0.496 4.835 4.340 -0.002 0.000 0.310 164 R C -1.464 174.903 176.300 0.112 0.000 0.955 164 R CA -1.090 55.094 56.100 0.141 0.000 0.851 164 R CB 1.767 32.141 30.300 0.123 0.000 1.161 164 R HN 0.491 nan 8.270 nan 0.000 0.446 165 L N 3.336 124.610 121.223 0.084 0.000 2.290 165 L HA 0.268 4.607 4.340 -0.002 0.000 0.284 165 L C -0.789 176.055 176.870 -0.044 0.000 1.078 165 L CA 0.569 55.397 54.840 -0.020 0.000 0.815 165 L CB 1.008 42.864 42.059 -0.339 0.000 1.162 165 L HN 0.573 nan 8.230 nan 0.000 0.435 166 Q N 4.031 123.873 119.800 0.070 0.000 2.413 166 Q HA 0.860 5.199 4.340 -0.002 0.000 0.276 166 Q C -1.269 174.794 176.000 0.106 0.000 1.099 166 Q CA -1.070 54.803 55.803 0.117 0.000 0.814 166 Q CB 2.109 30.953 28.738 0.176 0.000 1.379 166 Q HN 0.808 nan 8.270 nan 0.000 0.436 167 A N 0.662 123.448 122.820 -0.056 0.000 2.374 167 A HA 0.810 5.128 4.320 -0.002 0.000 0.317 167 A C -1.011 176.410 177.584 -0.272 0.000 1.094 167 A CA -0.656 51.087 52.037 -0.490 0.000 0.765 167 A CB 1.468 19.936 19.000 -0.888 0.000 1.268 167 A HN 0.717 nan 8.150 nan 0.000 0.438 168 A N 2.293 124.765 122.820 -0.580 0.000 2.343 168 A HA 0.614 4.932 4.320 -0.002 0.000 0.305 168 A C -0.388 176.923 177.584 -0.456 0.000 1.308 168 A CA 0.004 51.526 52.037 -0.858 0.000 0.949 168 A CB -0.620 17.688 19.000 -1.154 0.000 1.148 168 A HN 0.654 nan 8.150 nan 0.000 0.545 169 I N 2.044 122.418 120.570 -0.326 0.000 2.478 169 I HA 0.440 4.608 4.170 -0.002 0.000 0.287 169 I C 1.071 177.088 176.117 -0.166 0.000 1.042 169 I CA -0.192 60.995 61.300 -0.187 0.000 1.067 169 I CB 1.828 39.772 38.000 -0.093 0.000 1.233 169 I HN 0.910 nan 8.210 nan 0.000 0.431 170 G N 4.157 112.882 108.800 -0.126 0.000 2.198 170 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.260 170 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.260 170 G C 0.984 175.810 174.900 -0.124 0.000 1.025 170 G CA 0.596 45.637 45.100 -0.098 0.000 0.769 170 G HN 1.556 nan 8.290 nan 0.000 0.507 171 G N -1.604 107.089 108.800 -0.179 0.000 2.179 171 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 171 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 171 G C -0.033 174.727 174.900 -0.234 0.000 0.977 171 G CA 0.790 45.774 45.100 -0.193 0.000 0.641 171 G HN 0.948 nan 8.290 nan 0.000 0.533 172 D N -0.694 119.559 120.400 -0.246 0.000 2.252 172 D HA 0.506 5.145 4.640 -0.002 0.000 0.245 172 D C -0.180 175.930 176.300 -0.316 0.000 1.009 172 D CA -0.555 53.322 54.000 -0.206 0.000 0.870 172 D CB 0.623 41.358 40.800 -0.108 0.000 1.251 172 D HN 0.258 nan 8.370 nan 0.000 0.460 173 W N 1.853 123.120 121.300 -0.055 0.000 2.437 173 W HA 0.248 4.907 4.660 -0.002 0.000 0.312 173 W C 0.717 177.201 176.519 -0.058 0.000 1.242 173 W CA -0.591 56.718 57.345 -0.061 0.000 1.340 173 W CB 0.634 30.067 29.460 -0.045 0.000 1.327 173 W HN -0.186 nan 8.180 nan 0.000 0.476 174 R N 2.375 122.960 120.500 0.143 0.000 2.445 174 R HA 0.369 4.708 4.340 -0.002 0.000 0.308 174 R C -0.359 176.030 176.300 0.149 0.000 0.961 174 R CA -0.923 55.222 56.100 0.074 0.000 0.862 174 R CB 1.762 32.030 30.300 -0.054 0.000 1.144 174 R HN 0.244 nan 8.270 nan 0.000 0.447 175 S N 3.017 118.789 115.700 0.120 0.000 2.499 175 S HA 0.127 4.596 4.470 -0.002 0.000 0.275 175 S C 1.380 176.110 174.600 0.218 0.000 1.257 175 S CA -0.445 57.831 58.200 0.126 0.000 1.050 175 S CB 0.728 63.987 63.200 0.099 0.000 0.937 175 S HN 0.342 nan 8.310 nan 0.000 0.490 176 L N 2.922 124.191 121.223 0.077 0.000 2.084 176 L HA 0.245 4.583 4.340 -0.002 0.000 0.202 176 L C 0.212 177.094 176.870 0.020 0.000 1.074 176 L CA 1.240 56.066 54.840 -0.023 0.000 0.757 176 L CB -0.539 41.091 42.059 -0.715 0.000 0.918 176 L HN 0.840 nan 8.230 nan 0.000 0.444 177 Y N -2.591 117.707 120.300 -0.004 0.000 2.713 177 Y HA 0.624 5.173 4.550 -0.002 0.000 0.335 177 Y C -0.868 175.136 175.900 0.173 0.000 1.222 177 Y CA -2.456 55.687 58.100 0.072 0.000 1.061 177 Y CB 0.636 39.102 38.460 0.010 0.000 1.314 177 Y HN 0.017 nan 8.280 nan 0.000 0.453 178 R N 1.414 122.185 120.500 0.451 0.000 2.670 178 R HA 0.880 5.218 4.340 -0.002 0.000 0.289 178 R C -1.775 174.769 176.300 0.406 0.000 0.965 178 R CA -0.696 55.594 56.100 0.316 0.000 0.899 178 R CB 2.508 32.760 30.300 -0.079 0.000 1.173 178 R HN 0.839 nan 8.270 nan 0.000 0.456 179 F N -0.934 119.189 119.950 0.289 0.000 2.668 179 F HA 0.578 5.104 4.527 -0.002 0.000 0.309 179 F C -1.573 174.408 175.800 0.302 0.000 1.117 179 F CA -1.214 56.935 58.000 0.249 0.000 0.951 179 F CB 1.555 40.703 39.000 0.247 0.000 1.323 179 F HN 0.664 nan 8.300 nan 0.000 0.451 180 D N 0.973 121.584 120.400 0.352 0.000 2.650 180 D HA 0.392 5.031 4.640 -0.002 0.000 0.255 180 D C -0.187 176.363 176.300 0.417 0.000 1.135 180 D CA -0.743 53.431 54.000 0.289 0.000 1.099 180 D CB 1.096 41.979 40.800 0.138 0.000 1.273 180 D HN 0.688 nan 8.370 nan 0.000 0.628 181 L N -0.817 120.589 121.223 0.305 0.000 2.685 181 L HA 0.189 4.528 4.340 -0.002 0.000 0.233 181 L C 0.976 177.923 176.870 0.127 0.000 1.173 181 L CA -0.266 54.721 54.840 0.246 0.000 0.961 181 L CB -0.474 41.723 42.059 0.230 0.000 1.217 181 L HN 0.393 nan 8.230 nan 0.000 0.478 182 Q N 3.244 123.105 119.800 0.102 0.000 2.274 182 Q HA 0.111 4.449 4.340 -0.002 0.000 0.280 182 Q C -2.102 173.876 176.000 -0.037 0.000 1.047 182 Q CA -1.556 54.266 55.803 0.031 0.000 0.907 182 Q CB 0.909 29.660 28.738 0.021 0.000 1.171 182 Q HN 0.015 nan 8.270 nan 0.000 0.381 183 P HA 0.025 nan 4.420 nan 0.000 0.271 183 P C -1.202 175.795 177.300 -0.506 0.000 1.218 183 P CA 0.107 63.049 63.100 -0.264 0.000 0.780 183 P CB 0.885 32.438 31.700 -0.245 0.000 0.901 184 Q N 1.765 121.182 119.800 -0.638 0.000 2.365 184 Q HA 0.436 4.775 4.340 -0.002 0.000 0.269 184 Q C -0.642 174.766 176.000 -0.987 0.000 1.061 184 Q CA -0.536 54.798 55.803 -0.782 0.000 0.816 184 Q CB 1.555 29.869 28.738 -0.706 0.000 1.325 184 Q HN 0.428 nan 8.270 nan 0.000 0.446 185 Y N -0.270 119.840 120.300 -0.316 0.000 2.602 185 Y HA 0.233 4.781 4.550 -0.002 0.000 0.330 185 Y C 1.641 177.422 175.900 -0.197 0.000 1.114 185 Y CA -0.968 57.029 58.100 -0.172 0.000 1.182 185 Y CB 0.835 39.238 38.460 -0.096 0.000 1.305 185 Y HN 0.590 nan 8.280 nan 0.000 0.502 186 E N 0.080 120.395 120.200 0.193 0.000 2.147 186 E HA -0.227 4.122 4.350 -0.002 0.000 0.199 186 E C 1.942 178.602 176.600 0.100 0.000 1.005 186 E CA 1.807 58.334 56.400 0.213 0.000 0.810 186 E CB -0.087 29.725 29.700 0.187 0.000 0.736 186 E HN 0.504 nan 8.360 nan 0.000 0.460 187 V N 1.768 121.718 119.914 0.059 0.000 2.407 187 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 187 V C 1.404 177.475 176.094 -0.038 0.000 1.055 187 V CA 2.102 64.412 62.300 0.016 0.000 1.049 187 V CB -0.220 31.614 31.823 0.018 0.000 0.662 187 V HN 0.234 nan 8.190 nan 0.000 0.455 188 D N -0.899 119.429 120.400 -0.119 0.000 2.117 188 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 188 D C 2.032 178.208 176.300 -0.208 0.000 0.982 188 D CA 1.623 55.499 54.000 -0.207 0.000 0.828 188 D CB -0.336 40.252 40.800 -0.353 0.000 0.967 188 D HN 0.566 nan 8.370 nan 0.000 0.464 189 Y N 1.600 121.833 120.300 -0.113 0.000 2.242 189 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 189 Y C 2.766 178.417 175.900 -0.415 0.000 1.137 189 Y CA 0.828 58.736 58.100 -0.319 0.000 1.181 189 Y CB -0.988 37.344 38.460 -0.214 0.000 0.989 189 Y HN -0.023 nan 8.280 nan 0.000 0.527 190 S N -0.605 115.069 115.700 -0.043 0.000 2.419 190 S HA -0.135 4.334 4.470 -0.002 0.000 0.233 190 S C 2.018 176.614 174.600 -0.008 0.000 1.016 190 S CA 1.367 59.546 58.200 -0.035 0.000 0.974 190 S CB -0.946 62.263 63.200 0.014 0.000 0.786 190 S HN 0.171 nan 8.310 nan 0.000 0.492 191 V N 1.819 121.724 119.914 -0.014 0.000 2.323 191 V HA -0.108 4.011 4.120 -0.002 0.000 0.244 191 V C 2.888 179.051 176.094 0.114 0.000 1.041 191 V CA 2.212 64.540 62.300 0.047 0.000 1.025 191 V CB -1.374 30.456 31.823 0.011 0.000 0.656 191 V HN 0.600 nan 8.190 nan 0.000 0.451 192 T N 0.290 114.855 114.554 0.020 0.000 2.821 192 T HA -0.190 4.158 4.350 -0.002 0.000 0.267 192 T C 1.832 176.594 174.700 0.105 0.000 1.046 192 T CA 1.788 63.946 62.100 0.097 0.000 1.139 192 T CB -0.444 68.490 68.868 0.110 0.000 0.871 192 T HN 0.510 nan 8.240 nan 0.000 0.454 193 N N 0.508 119.072 118.700 -0.227 0.000 2.120 193 N HA -0.150 4.588 4.740 -0.002 0.000 0.188 193 N C 1.613 177.235 175.510 0.186 0.000 1.024 193 N CA 1.238 54.232 53.050 -0.092 0.000 0.852 193 N CB -0.444 37.906 38.487 -0.227 0.000 1.003 193 N HN 0.483 nan 8.380 nan 0.000 0.424 194 Y N -0.195 120.154 120.300 0.081 0.000 2.145 194 Y HA -0.176 4.372 4.550 -0.003 0.000 0.286 194 Y C 2.072 178.079 175.900 0.177 0.000 1.145 194 Y CA 1.842 60.011 58.100 0.114 0.000 1.148 194 Y CB -0.793 37.720 38.460 0.088 0.000 0.981 194 Y HN 0.167 nan 8.280 nan 0.000 0.507 195 F N 0.325 120.357 119.950 0.137 0.000 2.069 195 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 195 F C 1.954 177.816 175.800 0.104 0.000 1.113 195 F CA 2.003 60.062 58.000 0.097 0.000 1.214 195 F CB -0.687 38.416 39.000 0.171 0.000 0.978 195 F HN 0.042 nan 8.300 nan 0.000 0.474 196 L N -0.118 121.261 121.223 0.259 0.000 2.201 196 L HA -0.157 4.181 4.340 -0.002 0.000 0.212 196 L C 2.384 179.381 176.870 0.212 0.000 1.105 196 L CA 1.401 56.407 54.840 0.276 0.000 0.775 196 L CB -0.723 41.629 42.059 0.489 0.000 0.913 196 L HN 0.359 nan 8.230 nan 0.000 0.440 197 S N -2.893 112.887 115.700 0.132 0.000 2.535 197 S HA -0.014 4.455 4.470 -0.002 0.000 0.214 197 S C 1.457 175.985 174.600 -0.119 0.000 0.980 197 S CA 0.487 58.703 58.200 0.026 0.000 0.907 197 S CB 0.050 63.263 63.200 0.023 0.000 0.790 197 S HN 0.509 nan 8.310 nan 0.000 0.510 198 T N -2.517 111.890 114.554 -0.246 0.000 2.992 198 T HA 0.296 4.645 4.350 -0.002 0.000 0.255 198 T C 0.527 175.055 174.700 -0.287 0.000 0.938 198 T CA 0.261 62.171 62.100 -0.317 0.000 0.895 198 T CB -0.188 68.348 68.868 -0.553 0.000 1.221 198 T HN 0.199 nan 8.240 nan 0.000 0.512 199 S N 2.998 118.479 115.700 -0.366 0.000 2.488 199 S HA 0.318 4.787 4.470 -0.002 0.000 0.278 199 S C -1.631 172.832 174.600 -0.229 0.000 1.259 199 S CA -1.212 56.784 58.200 -0.340 0.000 1.061 199 S CB 0.898 63.696 63.200 -0.669 0.000 0.910 199 S HN 0.062 nan 8.310 nan 0.000 0.491 200 P HA -0.129 nan 4.420 nan 0.000 0.219 200 P C 1.305 178.577 177.300 -0.047 0.000 1.144 200 P CA 1.384 64.444 63.100 -0.068 0.000 0.806 200 P CB -0.111 31.567 31.700 -0.035 0.000 0.771 201 T N -6.178 108.335 114.554 -0.069 0.000 3.088 201 T HA 0.065 4.414 4.350 -0.002 0.000 0.259 201 T C 0.995 175.693 174.700 -0.003 0.000 1.122 201 T CA -0.090 62.008 62.100 -0.003 0.000 1.095 201 T CB -0.562 68.353 68.868 0.078 0.000 0.930 201 T HN -0.028 nan 8.240 nan 0.000 0.508 202 S N 2.212 117.838 115.700 -0.123 0.000 2.531 202 S HA 0.060 4.529 4.470 -0.002 0.000 0.279 202 S C 1.517 176.158 174.600 0.068 0.000 1.305 202 S CA -0.667 57.529 58.200 -0.007 0.000 1.058 202 S CB 0.190 63.349 63.200 -0.068 0.000 0.899 202 S HN 0.659 nan 8.310 nan 0.000 0.493 203 H N 4.551 123.596 119.070 -0.042 0.000 2.521 203 H HA -0.037 4.518 4.556 -0.002 0.000 0.286 203 H C 1.006 176.261 175.328 -0.122 0.000 1.034 203 H CA 0.949 56.928 56.048 -0.114 0.000 1.278 203 H CB -0.569 29.071 29.762 -0.203 0.000 1.386 203 H HN 0.702 nan 8.280 nan 0.000 0.567 204 F N 0.423 120.164 119.950 -0.348 0.000 2.604 204 F HA 0.039 4.564 4.527 -0.002 0.000 0.298 204 F C 1.865 177.685 175.800 0.034 0.000 1.131 204 F CA 0.305 58.227 58.000 -0.131 0.000 1.457 204 F CB -0.045 38.953 39.000 -0.004 0.000 1.095 204 F HN 0.149 nan 8.300 nan 0.000 0.574 205 L N -1.089 120.224 121.223 0.151 0.000 2.463 205 L HA 0.051 4.390 4.340 -0.002 0.000 0.219 205 L C 2.149 179.110 176.870 0.152 0.000 1.088 205 L CA 0.841 55.754 54.840 0.121 0.000 0.849 205 L CB -0.374 41.693 42.059 0.013 0.000 1.012 205 L HN 0.047 nan 8.230 nan 0.000 0.468 206 S N -3.526 112.265 115.700 0.152 0.000 2.556 206 S HA 0.294 4.763 4.470 -0.002 0.000 0.216 206 S C 0.698 175.440 174.600 0.236 0.000 0.970 206 S CA 0.003 58.294 58.200 0.151 0.000 0.912 206 S CB 0.273 63.526 63.200 0.089 0.000 0.790 206 S HN 0.183 nan 8.310 nan 0.000 0.504 207 S N -0.301 115.560 115.700 0.269 0.000 2.611 207 S HA 0.586 5.055 4.470 -0.002 0.000 0.268 207 S C -1.617 172.916 174.600 -0.111 0.000 1.156 207 S CA -0.581 57.679 58.200 0.100 0.000 0.817 207 S CB 1.303 64.535 63.200 0.053 0.000 1.122 207 S HN 0.135 nan 8.310 nan 0.000 0.466 208 V N 2.792 122.521 119.914 -0.308 0.000 2.472 208 V HA 0.611 4.730 4.120 -0.002 0.000 0.290 208 V C -0.590 175.481 176.094 -0.039 0.000 1.037 208 V CA -0.337 61.777 62.300 -0.310 0.000 0.908 208 V CB 1.004 32.580 31.823 -0.412 0.000 0.985 208 V HN 0.685 nan 8.190 nan 0.000 0.454 209 I N 4.015 124.643 120.570 0.096 0.000 2.478 209 I HA 0.808 4.976 4.170 -0.002 0.000 0.287 209 I C -0.131 176.182 176.117 0.328 0.000 1.042 209 I CA -0.380 61.052 61.300 0.221 0.000 1.067 209 I CB 1.907 40.115 38.000 0.347 0.000 1.233 209 I HN 0.700 nan 8.210 nan 0.000 0.431 210 A N 4.739 127.708 122.820 0.249 0.000 2.572 210 A HA 1.023 5.342 4.320 -0.002 0.000 0.295 210 A C -1.379 176.324 177.584 0.198 0.000 1.072 210 A CA -0.489 51.707 52.037 0.266 0.000 0.691 210 A CB 2.076 21.149 19.000 0.123 0.000 1.291 210 A HN 0.961 nan 8.150 nan 0.000 0.404 211 A N 0.734 123.687 122.820 0.221 0.000 2.605 211 A HA 0.908 5.227 4.320 -0.002 0.000 0.294 211 A C -0.779 176.892 177.584 0.144 0.000 1.062 211 A CA -0.447 51.670 52.037 0.133 0.000 0.682 211 A CB 1.429 20.420 19.000 -0.014 0.000 1.278 211 A HN 1.325 nan 8.150 nan 0.000 0.410 212 R N 0.621 121.208 120.500 0.146 0.000 2.604 212 R HA 0.663 5.002 4.340 -0.002 0.000 0.270 212 R C -0.868 175.524 176.300 0.152 0.000 1.052 212 R CA -0.104 56.075 56.100 0.133 0.000 0.902 212 R CB 1.899 32.260 30.300 0.102 0.000 1.233 212 R HN 1.539 nan 8.270 nan 0.000 0.455 213 A N 2.206 125.060 122.820 0.057 0.000 2.302 213 A HA 0.821 5.140 4.320 -0.002 0.000 0.285 213 A C -0.718 176.911 177.584 0.075 0.000 1.105 213 A CA -0.038 51.995 52.037 -0.006 0.000 0.816 213 A CB 1.243 20.172 19.000 -0.118 0.000 1.067 213 A HN 0.844 nan 8.150 nan 0.000 0.489 214 A N 1.938 124.827 122.820 0.115 0.000 2.485 214 A HA 0.827 5.146 4.320 -0.002 0.000 0.292 214 A C -2.250 175.462 177.584 0.214 0.000 1.147 214 A CA -1.579 50.541 52.037 0.139 0.000 0.750 214 A CB 0.437 19.548 19.000 0.185 0.000 1.331 214 A HN 0.442 nan 8.150 nan 0.000 0.419 215 P HA -0.159 nan 4.420 nan 0.000 0.215 215 P C 0.238 177.622 177.300 0.141 0.000 1.157 215 P CA 2.064 65.281 63.100 0.196 0.000 0.874 215 P CB 0.049 31.848 31.700 0.165 0.000 0.790 216 D N -1.750 118.724 120.400 0.122 0.000 2.360 216 D HA 0.040 4.678 4.640 -0.002 0.000 0.210 216 D C 0.895 177.255 176.300 0.100 0.000 1.047 216 D CA 0.180 54.237 54.000 0.096 0.000 0.854 216 D CB 0.048 40.909 40.800 0.100 0.000 0.936 216 D HN 0.328 nan 8.370 nan 0.000 0.514 217 R N -1.538 119.019 120.500 0.095 0.000 2.728 217 R HA 0.597 4.936 4.340 -0.002 0.000 0.274 217 R C -1.382 174.865 176.300 -0.088 0.000 1.030 217 R CA -0.948 55.116 56.100 -0.061 0.000 0.876 217 R CB 1.392 31.500 30.300 -0.320 0.000 1.259 217 R HN -0.229 nan 8.270 nan 0.000 0.468 218 R N 0.681 121.063 120.500 -0.196 0.000 2.670 218 R HA 0.427 4.766 4.340 -0.002 0.000 0.289 218 R C -1.366 174.763 176.300 -0.284 0.000 0.965 218 R CA -0.805 55.198 56.100 -0.162 0.000 0.899 218 R CB 1.878 32.143 30.300 -0.059 0.000 1.173 218 R HN 0.482 nan 8.270 nan 0.000 0.456 219 Y N 0.337 120.646 120.300 0.015 0.000 2.360 219 Y HA 0.638 5.187 4.550 -0.002 0.000 0.337 219 Y C 0.099 176.022 175.900 0.038 0.000 1.039 219 Y CA -0.671 57.436 58.100 0.011 0.000 1.109 219 Y CB 2.271 40.728 38.460 -0.004 0.000 1.201 219 Y HN 0.615 nan 8.280 nan 0.000 0.458 220 A N 3.507 126.446 122.820 0.198 0.000 2.427 220 A HA 0.722 5.041 4.320 -0.002 0.000 0.298 220 A C -2.190 175.464 177.584 0.116 0.000 1.036 220 A CA -0.577 51.547 52.037 0.145 0.000 0.701 220 A CB 1.216 20.326 19.000 0.182 0.000 1.250 220 A HN 0.661 nan 8.150 nan 0.000 0.412 221 L N 1.842 123.122 121.223 0.095 0.000 2.381 221 L HA 0.785 5.123 4.340 -0.002 0.000 0.274 221 L C -0.299 176.610 176.870 0.066 0.000 0.988 221 L CA -0.209 54.675 54.840 0.073 0.000 0.824 221 L CB 1.599 43.694 42.059 0.060 0.000 1.263 221 L HN 0.738 nan 8.230 nan 0.000 0.410 222 R N 3.955 124.488 120.500 0.055 0.000 2.507 222 R HA 0.582 4.921 4.340 -0.002 0.000 0.298 222 R C 0.474 176.790 176.300 0.027 0.000 1.087 222 R CA 0.355 56.483 56.100 0.047 0.000 0.917 222 R CB 1.136 31.472 30.300 0.060 0.000 1.173 222 R HN 1.006 nan 8.270 nan 0.000 0.472 223 G N 3.779 112.581 108.800 0.003 0.000 2.602 223 G HA2 -0.444 3.514 3.960 -0.002 0.000 0.310 223 G HA3 -0.444 3.514 3.960 -0.002 0.000 0.310 223 G C 0.273 175.171 174.900 -0.003 0.000 1.183 223 G CA 0.604 45.696 45.100 -0.013 0.000 0.979 223 G HN 0.721 nan 8.290 nan 0.000 0.545 224 N N 1.160 119.865 118.700 0.009 0.000 2.251 224 N HA 0.088 4.827 4.740 -0.002 0.000 0.217 224 N C 0.652 176.175 175.510 0.022 0.000 1.124 224 N CA 0.535 53.595 53.050 0.017 0.000 0.843 224 N CB 0.324 38.820 38.487 0.016 0.000 1.024 224 N HN 0.826 nan 8.380 nan 0.000 0.501 225 R N 0.875 121.390 120.500 0.025 0.000 2.288 225 R HA 0.339 4.677 4.340 -0.002 0.000 0.326 225 R C -1.328 174.993 176.300 0.035 0.000 0.959 225 R CA -0.704 55.413 56.100 0.028 0.000 0.834 225 R CB 0.619 30.937 30.300 0.030 0.000 1.157 225 R HN 0.129 nan 8.270 nan 0.000 0.470 226 L N 3.314 124.555 121.223 0.031 0.000 2.289 226 L HA 0.435 4.773 4.340 -0.002 0.000 0.285 226 L C -1.153 175.723 176.870 0.009 0.000 1.049 226 L CA 0.285 55.148 54.840 0.039 0.000 0.804 226 L CB 1.916 44.003 42.059 0.047 0.000 1.195 226 L HN 0.580 nan 8.230 nan 0.000 0.428 227 S N 5.835 121.528 115.700 -0.010 0.000 2.500 227 S HA 0.687 5.155 4.470 -0.002 0.000 0.301 227 S C -0.608 173.852 174.600 -0.234 0.000 1.092 227 S CA -0.428 57.676 58.200 -0.161 0.000 1.030 227 S CB 1.341 64.423 63.200 -0.196 0.000 1.031 227 S HN 0.496 nan 8.310 nan 0.000 0.483 228 I N 3.497 123.847 120.570 -0.367 0.000 2.382 228 I HA 0.306 4.474 4.170 -0.002 0.000 0.286 228 I C -0.527 175.172 176.117 -0.696 0.000 1.002 228 I CA -0.568 60.432 61.300 -0.500 0.000 1.135 228 I CB 0.993 38.750 38.000 -0.405 0.000 1.288 228 I HN 0.543 nan 8.210 nan 0.000 0.448 229 H N 5.633 124.469 119.070 -0.390 0.000 2.640 229 H HA 0.341 4.896 4.556 -0.002 0.000 0.297 229 H C -0.376 174.761 175.328 -0.318 0.000 1.073 229 H CA -0.460 55.437 56.048 -0.252 0.000 1.305 229 H CB 0.721 30.416 29.762 -0.112 0.000 1.404 229 H HN 0.461 nan 8.280 nan 0.000 0.459 230 H N 2.551 121.645 119.070 0.040 0.000 2.525 230 H HA 0.008 4.563 4.556 -0.002 0.000 0.339 230 H C 0.709 176.068 175.328 0.052 0.000 1.109 230 H CA -0.632 55.428 56.048 0.020 0.000 1.352 230 H CB 1.973 31.732 29.762 -0.006 0.000 1.461 230 H HN 0.365 nan 8.280 nan 0.000 0.533 236 E N 2.311 122.537 120.200 0.043 0.000 2.344 236 E HA 0.242 4.591 4.350 -0.002 0.000 0.270 236 E C -0.024 176.551 176.600 -0.041 0.000 1.021 236 E CA -0.049 56.368 56.400 0.029 0.000 0.887 236 E CB 1.211 30.974 29.700 0.105 0.000 0.997 236 E HN 0.565 nan 8.360 nan 0.000 0.429 237 Q N 1.206 120.995 119.800 -0.018 0.000 2.330 237 Q HA 0.367 4.706 4.340 -0.002 0.000 0.269 237 Q C -1.009 174.992 176.000 0.003 0.000 1.022 237 Q CA -0.447 55.345 55.803 -0.019 0.000 0.796 237 Q CB 2.159 30.887 28.738 -0.016 0.000 1.271 237 Q HN 0.339 nan 8.270 nan 0.000 0.450 238 T N 1.612 116.171 114.554 0.009 0.000 2.824 238 T HA 0.263 4.612 4.350 -0.002 0.000 0.282 238 T C -0.753 173.957 174.700 0.017 0.000 0.993 238 T CA -0.925 61.185 62.100 0.017 0.000 0.967 238 T CB 1.075 69.959 68.868 0.025 0.000 0.960 238 T HN 0.561 nan 8.240 nan 0.000 0.441 239 E N 3.616 123.826 120.200 0.016 0.000 2.146 239 E HA 0.418 4.767 4.350 -0.002 0.000 0.282 239 E C -0.883 175.728 176.600 0.019 0.000 0.989 239 E CA -0.660 55.750 56.400 0.017 0.000 0.799 239 E CB 0.785 30.493 29.700 0.014 0.000 1.088 239 E HN 0.529 nan 8.360 nan 0.000 0.397 240 I N 3.310 123.893 120.570 0.023 0.000 2.371 240 I HA 0.128 4.297 4.170 -0.002 0.000 0.290 240 I C 0.893 177.025 176.117 0.025 0.000 1.028 240 I CA -0.114 61.201 61.300 0.026 0.000 1.345 240 I CB 1.526 39.545 38.000 0.032 0.000 1.407 240 I HN 0.807 nan 8.210 nan 0.000 0.501 241 A N 4.304 127.138 122.820 0.025 0.000 2.169 241 A HA 0.165 4.484 4.320 -0.002 0.000 0.210 241 A C 0.870 178.469 177.584 0.024 0.000 1.168 241 A CA 0.775 52.825 52.037 0.021 0.000 0.813 241 A CB 0.009 19.020 19.000 0.018 0.000 0.861 241 A HN 0.688 nan 8.150 nan 0.000 0.481 242 T N -5.769 108.804 114.554 0.032 0.000 2.883 242 T HA 0.619 4.968 4.350 -0.002 0.000 0.301 242 T C 0.905 175.640 174.700 0.058 0.000 1.158 242 T CA 0.107 62.229 62.100 0.037 0.000 1.007 242 T CB 1.453 70.341 68.868 0.035 0.000 1.186 242 T HN 0.554 nan 8.240 nan 0.000 0.499 243 A N 1.634 124.490 122.820 0.061 0.000 1.883 243 A HA 0.203 4.522 4.320 -0.002 0.000 0.217 243 A C 2.599 180.283 177.584 0.167 0.000 1.186 243 A CA 2.343 54.441 52.037 0.103 0.000 0.624 243 A CB -1.553 17.485 19.000 0.063 0.000 0.822 243 A HN 1.484 nan 8.150 nan 0.000 0.444 244 A N -0.017 122.869 122.820 0.110 0.000 1.883 244 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 244 A C 1.786 179.415 177.584 0.075 0.000 1.186 244 A CA 2.092 54.184 52.037 0.092 0.000 0.624 244 A CB -0.718 18.316 19.000 0.058 0.000 0.822 244 A HN 0.472 nan 8.150 nan 0.000 0.444 245 D N -0.585 119.853 120.400 0.063 0.000 2.117 245 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 245 D C 1.816 178.150 176.300 0.057 0.000 0.987 245 D CA 1.182 55.211 54.000 0.047 0.000 0.829 245 D CB -0.438 40.386 40.800 0.039 0.000 0.961 245 D HN 0.317 nan 8.370 nan 0.000 0.460 246 L N 0.877 122.158 121.223 0.097 0.000 2.012 246 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 246 L C 2.105 179.037 176.870 0.104 0.000 1.073 246 L CA 1.919 56.833 54.840 0.125 0.000 0.748 246 L CB -0.878 41.298 42.059 0.195 0.000 0.891 246 L HN 0.002 nan 8.230 nan 0.000 0.431 247 A N -0.970 121.932 122.820 0.137 0.000 1.902 247 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 247 A C 1.971 179.501 177.584 -0.090 0.000 1.181 247 A CA 1.828 53.824 52.037 -0.069 0.000 0.623 247 A CB -0.776 18.210 19.000 -0.023 0.000 0.818 247 A HN 0.550 nan 8.150 nan 0.000 0.443 248 D N -0.500 119.884 120.400 -0.027 0.000 2.117 248 D HA -0.083 4.556 4.640 -0.002 0.000 0.198 248 D C 1.998 178.270 176.300 -0.047 0.000 0.982 248 D CA 1.792 55.770 54.000 -0.036 0.000 0.828 248 D CB -0.772 40.021 40.800 -0.012 0.000 0.967 248 D HN 0.391 nan 8.370 nan 0.000 0.464 249 T N 1.479 116.014 114.554 -0.030 0.000 2.708 249 T HA -0.089 4.259 4.350 -0.002 0.000 0.266 249 T C 2.277 176.934 174.700 -0.073 0.000 1.037 249 T CA 0.618 62.695 62.100 -0.039 0.000 1.146 249 T CB -0.342 68.521 68.868 -0.009 0.000 0.865 249 T HN 0.103 nan 8.240 nan 0.000 0.435 250 L N 0.586 121.760 121.223 -0.082 0.000 1.989 250 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 250 L C 2.953 179.743 176.870 -0.133 0.000 1.071 250 L CA 1.613 56.383 54.840 -0.116 0.000 0.749 250 L CB -0.534 41.420 42.059 -0.174 0.000 0.890 250 L HN 0.317 nan 8.230 nan 0.000 0.431 251 Q N -0.839 118.877 119.800 -0.140 0.000 2.096 251 Q HA -0.065 4.273 4.340 -0.002 0.000 0.197 251 Q C 2.196 178.134 176.000 -0.104 0.000 0.964 251 Q CA 1.229 56.956 55.803 -0.127 0.000 0.838 251 Q CB -0.231 28.431 28.738 -0.126 0.000 0.906 251 Q HN 0.592 nan 8.270 nan 0.000 0.444 252 G N 0.867 109.610 108.800 -0.094 0.000 2.518 252 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.213 252 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.213 252 G C 1.292 176.126 174.900 -0.111 0.000 1.226 252 G CA 0.199 45.249 45.100 -0.084 0.000 0.822 252 G HN 0.179 nan 8.290 nan 0.000 0.546 253 L N 0.444 121.591 121.223 -0.127 0.000 2.017 253 L HA 0.133 4.472 4.340 -0.002 0.000 0.208 253 L C 2.485 179.168 176.870 -0.311 0.000 1.073 253 L CA 1.567 56.287 54.840 -0.199 0.000 0.745 253 L CB -0.317 41.637 42.059 -0.175 0.000 0.894 253 L HN 0.205 nan 8.230 nan 0.000 0.432 254 L N -0.986 120.087 121.223 -0.250 0.000 2.592 254 L HA 0.306 4.645 4.340 -0.002 0.000 0.227 254 L C 1.334 178.106 176.870 -0.162 0.000 1.127 254 L CA 0.397 55.088 54.840 -0.249 0.000 0.884 254 L CB -0.647 41.317 42.059 -0.159 0.000 1.065 254 L HN 0.466 nan 8.230 nan 0.000 0.457 255 G N 1.723 110.439 108.800 -0.140 0.000 2.273 255 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.280 255 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.280 255 G C 0.039 174.884 174.900 -0.093 0.000 1.047 255 G CA 0.119 45.156 45.100 -0.106 0.000 0.869 255 G HN 0.330 nan 8.290 nan 0.000 0.502 256 I N 0.697 121.205 120.570 -0.102 0.000 2.392 256 I HA 0.348 4.517 4.170 -0.002 0.000 0.295 256 I C 0.532 176.578 176.117 -0.118 0.000 0.985 256 I CA -1.285 59.955 61.300 -0.100 0.000 1.221 256 I CB 1.224 39.167 38.000 -0.095 0.000 1.366 256 I HN -0.099 nan 8.210 nan 0.000 0.467 257 I N 7.021 127.526 120.570 -0.107 0.000 2.371 257 I HA 0.251 4.419 4.170 -0.002 0.000 0.290 257 I C 0.156 176.195 176.117 -0.130 0.000 1.028 257 I CA -0.179 61.056 61.300 -0.108 0.000 1.345 257 I CB 0.558 38.508 38.000 -0.084 0.000 1.407 257 I HN 0.360 nan 8.210 nan 0.000 0.501 258 I N 8.734 129.209 120.570 -0.160 0.000 2.330 258 I HA 0.217 4.386 4.170 -0.002 0.000 0.286 258 I C -1.304 174.760 176.117 -0.088 0.000 1.025 258 I CA -1.355 59.841 61.300 -0.173 0.000 1.197 258 I CB 1.308 39.101 38.000 -0.344 0.000 1.358 258 I HN 0.388 nan 8.210 nan 0.000 0.467 259 P HA -0.009 nan 4.420 nan 0.000 0.233 259 P C -0.049 177.248 177.300 -0.005 0.000 1.167 259 P CA 0.958 64.043 63.100 -0.026 0.000 0.770 259 P CB 0.269 31.957 31.700 -0.020 0.000 0.837 260 D N -0.668 119.744 120.400 0.020 0.000 2.319 260 D HA 0.096 4.735 4.640 -0.002 0.000 0.237 260 D C 0.711 177.065 176.300 0.089 0.000 1.353 260 D CA -0.381 53.644 54.000 0.042 0.000 0.992 260 D CB 1.068 41.894 40.800 0.043 0.000 1.368 260 D HN -0.345 nan 8.370 nan 0.000 0.564 261 R N 1.436 121.975 120.500 0.066 0.000 2.092 261 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 261 R C 1.956 178.354 176.300 0.165 0.000 1.119 261 R CA 2.641 58.802 56.100 0.101 0.000 0.970 261 R CB -0.395 29.929 30.300 0.040 0.000 0.864 261 R HN 0.450 nan 8.270 nan 0.000 0.440 262 T N -2.600 112.016 114.554 0.102 0.000 2.851 262 T HA 0.107 4.456 4.350 -0.002 0.000 0.262 262 T C 2.018 176.763 174.700 0.075 0.000 1.043 262 T CA 0.778 62.927 62.100 0.081 0.000 1.140 262 T CB -0.510 68.384 68.868 0.044 0.000 0.872 262 T HN 0.200 nan 8.240 nan 0.000 0.446 263 A N 0.941 123.804 122.820 0.072 0.000 1.940 263 A HA 0.061 4.380 4.320 -0.002 0.000 0.219 263 A C 2.032 179.659 177.584 0.073 0.000 1.176 263 A CA 1.521 53.585 52.037 0.045 0.000 0.631 263 A CB -1.202 17.819 19.000 0.033 0.000 0.814 263 A HN 0.543 nan 8.150 nan 0.000 0.446 264 F N 0.938 120.909 119.950 0.034 0.000 2.046 264 F HA -0.179 4.346 4.527 -0.003 0.000 0.297 264 F C 2.325 178.196 175.800 0.118 0.000 1.123 264 F CA 2.317 60.382 58.000 0.108 0.000 1.199 264 F CB -0.349 38.720 39.000 0.115 0.000 0.972 264 F HN 0.339 nan 8.300 nan 0.000 0.474 265 E N 0.272 120.550 120.200 0.131 0.000 2.118 265 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 265 E C 2.335 178.900 176.600 -0.058 0.000 0.992 265 E CA 1.048 57.460 56.400 0.019 0.000 0.804 265 E CB -0.511 29.255 29.700 0.111 0.000 0.741 265 E HN 0.533 nan 8.360 nan 0.000 0.458 266 A N 1.715 124.512 122.820 -0.040 0.000 1.933 266 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 266 A C 2.066 179.571 177.584 -0.132 0.000 1.175 266 A CA 1.186 53.182 52.037 -0.068 0.000 0.628 266 A CB -0.187 18.784 19.000 -0.049 0.000 0.814 266 A HN -0.026 nan 8.150 nan 0.000 0.444 267 K N -0.285 119.987 120.400 -0.215 0.000 2.097 267 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 267 K C 1.962 178.415 176.600 -0.245 0.000 1.050 267 K CA 1.201 57.268 56.287 -0.367 0.000 0.938 267 K CB -0.552 31.494 32.500 -0.756 0.000 0.718 267 K HN 0.343 nan 8.250 nan 0.000 0.442 268 V N 1.323 121.140 119.914 -0.162 0.000 2.392 268 V HA -0.258 3.861 4.120 -0.002 0.000 0.249 268 V C 2.386 178.462 176.094 -0.030 0.000 1.059 268 V CA 1.687 63.962 62.300 -0.042 0.000 1.051 268 V CB -0.429 31.262 31.823 -0.221 0.000 0.658 268 V HN 0.302 nan 8.190 nan 0.000 0.455 269 R N -0.291 120.173 120.500 -0.060 0.000 2.062 269 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 269 R C 2.360 178.637 176.300 -0.038 0.000 1.128 269 R CA 1.483 57.561 56.100 -0.038 0.000 0.960 269 R CB -0.296 29.983 30.300 -0.035 0.000 0.855 269 R HN 0.594 nan 8.270 nan 0.000 0.432 270 E N -0.094 120.067 120.200 -0.065 0.000 2.070 270 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 270 E C 1.905 178.479 176.600 -0.043 0.000 1.004 270 E CA 2.011 58.371 56.400 -0.066 0.000 0.805 270 E CB -0.157 29.478 29.700 -0.107 0.000 0.744 270 E HN 0.456 nan 8.360 nan 0.000 0.451 271 T N -1.507 113.028 114.554 -0.031 0.000 3.085 271 T HA 0.024 4.373 4.350 -0.002 0.000 0.263 271 T C 0.630 175.352 174.700 0.037 0.000 1.127 271 T CA 0.414 62.528 62.100 0.024 0.000 1.103 271 T CB -0.150 68.791 68.868 0.122 0.000 0.921 271 T HN 0.039 nan 8.240 nan 0.000 0.510 272 K N 0.258 120.670 120.400 0.020 0.000 3.035 272 K HA -0.169 4.149 4.320 -0.002 0.000 0.262 272 K C 0.825 177.441 176.600 0.026 0.000 1.024 272 K CA 0.600 56.898 56.287 0.017 0.000 0.748 272 K CB -2.206 30.301 32.500 0.010 0.000 1.247 272 K HN 0.474 nan 8.250 nan 0.000 0.482 273 I N -0.894 119.700 120.570 0.040 0.000 2.264 273 I HA -0.279 3.889 4.170 -0.002 0.000 0.248 273 I C 1.912 178.039 176.117 0.016 0.000 1.111 273 I CA 1.508 62.826 61.300 0.030 0.000 1.382 273 I CB -0.098 37.912 38.000 0.017 0.000 1.060 273 I HN 0.225 nan 8.210 nan 0.000 0.418 274 V N -0.153 119.769 119.914 0.013 0.000 3.565 274 V HA 0.056 4.175 4.120 -0.002 0.000 0.260 274 V C 1.163 177.264 176.094 0.012 0.000 1.231 274 V CA 0.360 62.667 62.300 0.013 0.000 1.100 274 V CB -0.027 31.804 31.823 0.014 0.000 0.807 274 V HN 0.289 nan 8.190 nan 0.000 0.454 275 E N 0.000 120.206 120.200 0.011 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.405 56.400 0.009 0.000 0.976 275 E CB 0.000 29.704 29.700 0.006 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440