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 1ycn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SATLKVSDSV PAPSDDAEQL RTAFEXXXXX EDLIISILAH RSAEQRKVIR DATA SEQUENCE QAYHETYGED LLKTLDKELS NDFERAILLW TLEPGERDAL LANEATKRWT DATA SEQUENCE SSNQVLMEVA CTRTSTQLLH ARQAYHARYK KSLEEDVAHH TTGDFRKLLV DATA SEQUENCE SLVTSYRYEG DEVNMTLAKQ EAKLVHEKIK DKHYNDEDVI RILSTRSKAQ DATA SEQUENCE INATFNRYQD DHGEEILKSL EEGDDDDKFL ALLRSTIQCL TRPELYFVDV DATA SEQUENCE LRSAINKTGT DEGALTRIVT TRAEIDLKVI GEEYQRRNSI PLEKAITKDT DATA SEQUENCE RGDYEKMLVA LLGEDDA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.220 58.200 0.034 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 A N 1.738 124.579 122.820 0.035 0.000 2.327 2 A HA 0.654 4.977 4.320 0.005 0.000 0.283 2 A C 1.293 178.898 177.584 0.035 0.000 1.127 2 A CA 0.367 52.429 52.037 0.042 0.000 0.810 2 A CB 0.436 19.469 19.000 0.055 0.000 1.066 2 A HN 0.386 nan 8.150 nan 0.000 0.492 3 T N 0.798 115.370 114.554 0.029 0.000 3.034 3 T HA 0.114 4.467 4.350 0.005 0.000 0.248 3 T C 0.748 175.466 174.700 0.029 0.000 1.040 3 T CA 0.197 62.306 62.100 0.014 0.000 1.107 3 T CB -0.653 68.204 68.868 -0.018 0.000 0.932 3 T HN 0.572 nan 8.240 nan 0.000 0.474 4 L N 2.506 123.760 121.223 0.051 0.000 2.615 4 L HA 0.159 4.502 4.340 0.005 0.000 0.284 4 L C -0.289 176.648 176.870 0.111 0.000 1.237 4 L CA 0.701 55.594 54.840 0.089 0.000 0.905 4 L CB 0.036 42.211 42.059 0.194 0.000 1.149 4 L HN 0.153 nan 8.230 nan 0.000 0.499 5 K N 4.980 125.469 120.400 0.149 0.000 2.404 5 K HA 0.403 4.726 4.320 0.005 0.000 0.257 5 K C -1.103 175.614 176.600 0.194 0.000 1.026 5 K CA -0.706 55.666 56.287 0.143 0.000 0.951 5 K CB 1.358 33.923 32.500 0.109 0.000 1.203 5 K HN 0.422 nan 8.250 nan 0.000 0.446 6 V N 2.473 122.469 119.914 0.138 0.000 2.498 6 V HA 0.067 4.190 4.120 0.005 0.000 0.279 6 V C 0.314 176.454 176.094 0.078 0.000 1.048 6 V CA -0.579 61.800 62.300 0.132 0.000 0.967 6 V CB 1.474 33.360 31.823 0.106 0.000 0.988 6 V HN 0.716 nan 8.190 nan 0.000 0.473 7 S N 3.763 119.506 115.700 0.072 0.000 2.555 7 S HA -0.023 4.450 4.470 0.005 0.000 0.293 7 S C 1.124 175.741 174.600 0.029 0.000 1.248 7 S CA -0.248 57.968 58.200 0.028 0.000 1.096 7 S CB 0.133 63.350 63.200 0.029 0.000 0.881 7 S HN 0.959 nan 8.310 nan 0.000 0.498 8 D N 1.508 121.918 120.400 0.017 0.000 2.411 8 D HA -0.074 4.569 4.640 0.005 0.000 0.226 8 D C -0.203 176.106 176.300 0.015 0.000 0.988 8 D CA 0.363 54.373 54.000 0.016 0.000 0.938 8 D CB -0.061 40.745 40.800 0.010 0.000 0.883 8 D HN 0.251 nan 8.370 nan 0.000 0.525 9 S N -0.470 115.239 115.700 0.016 0.000 2.653 9 S HA 0.380 4.853 4.470 0.005 0.000 0.268 9 S C -0.860 173.753 174.600 0.022 0.000 1.153 9 S CA -0.825 57.385 58.200 0.016 0.000 1.036 9 S CB 1.964 65.170 63.200 0.010 0.000 1.103 9 S HN 0.017 nan 8.310 nan 0.000 0.466 10 V N 5.043 124.973 119.914 0.027 0.000 2.667 10 V HA 0.610 4.733 4.120 0.005 0.000 0.308 10 V C -1.524 174.587 176.094 0.029 0.000 1.048 10 V CA -1.643 60.677 62.300 0.034 0.000 0.928 10 V CB 1.429 33.278 31.823 0.044 0.000 1.004 10 V HN 0.702 nan 8.190 nan 0.000 0.444 11 P HA 0.318 nan 4.420 nan 0.000 0.282 11 P C -0.540 176.775 177.300 0.025 0.000 1.286 11 P CA -0.339 62.777 63.100 0.028 0.000 0.777 11 P CB 0.597 32.317 31.700 0.033 0.000 1.184 12 A N 1.070 123.902 122.820 0.021 0.000 2.425 12 A HA 0.288 4.611 4.320 0.005 0.000 0.249 12 A C -0.979 176.618 177.584 0.021 0.000 1.084 12 A CA -1.105 50.942 52.037 0.016 0.000 0.781 12 A CB -0.581 18.424 19.000 0.009 0.000 1.019 12 A HN 0.449 nan 8.150 nan 0.000 0.490 13 P HA -0.251 nan 4.420 nan 0.000 0.216 13 P C 1.502 178.821 177.300 0.031 0.000 1.150 13 P CA 2.201 65.316 63.100 0.026 0.000 0.843 13 P CB -0.115 31.595 31.700 0.018 0.000 0.787 14 S N -0.522 115.186 115.700 0.013 0.000 2.382 14 S HA -0.160 4.313 4.470 0.005 0.000 0.228 14 S C 1.755 176.366 174.600 0.020 0.000 1.027 14 S CA 1.314 59.514 58.200 -0.001 0.000 0.991 14 S CB -1.163 62.021 63.200 -0.027 0.000 0.823 14 S HN 0.096 nan 8.310 nan 0.000 0.469 15 D N 1.794 122.210 120.400 0.026 0.000 2.149 15 D HA -0.050 4.593 4.640 0.005 0.000 0.201 15 D C 1.455 177.790 176.300 0.057 0.000 0.972 15 D CA 1.075 55.097 54.000 0.037 0.000 0.835 15 D CB -0.362 40.457 40.800 0.031 0.000 0.966 15 D HN 0.412 nan 8.370 nan 0.000 0.476 16 D N 0.916 121.353 120.400 0.060 0.000 2.117 16 D HA -0.081 4.562 4.640 0.005 0.000 0.198 16 D C 2.094 178.452 176.300 0.098 0.000 0.982 16 D CA 0.932 54.975 54.000 0.072 0.000 0.828 16 D CB -0.093 40.745 40.800 0.064 0.000 0.967 16 D HN 0.075 nan 8.370 nan 0.000 0.464 17 A N 1.384 124.278 122.820 0.124 0.000 1.883 17 A HA -0.241 4.082 4.320 0.005 0.000 0.217 17 A C 2.094 179.827 177.584 0.248 0.000 1.186 17 A CA 1.704 53.883 52.037 0.237 0.000 0.624 17 A CB -0.637 18.489 19.000 0.210 0.000 0.822 17 A HN 0.219 nan 8.150 nan 0.000 0.444 18 E N -0.430 119.867 120.200 0.163 0.000 2.038 18 E HA -0.261 4.092 4.350 0.005 0.000 0.195 18 E C 2.370 179.045 176.600 0.126 0.000 1.000 18 E CA 1.590 58.087 56.400 0.161 0.000 0.803 18 E CB -0.267 29.491 29.700 0.097 0.000 0.750 18 E HN 0.730 nan 8.360 nan 0.000 0.448 19 Q N 0.406 120.268 119.800 0.102 0.000 2.061 19 Q HA -0.173 4.170 4.340 0.005 0.000 0.204 19 Q C 2.456 178.516 176.000 0.099 0.000 0.984 19 Q CA 1.157 57.015 55.803 0.092 0.000 0.846 19 Q CB -0.208 28.581 28.738 0.084 0.000 0.902 19 Q HN 0.323 nan 8.270 nan 0.000 0.421 20 L N 0.222 121.495 121.223 0.084 0.000 2.083 20 L HA -0.206 4.137 4.340 0.005 0.000 0.209 20 L C 2.611 179.477 176.870 -0.006 0.000 1.083 20 L CA 1.061 55.903 54.840 0.004 0.000 0.752 20 L CB -0.337 41.646 42.059 -0.127 0.000 0.899 20 L HN 0.141 nan 8.230 nan 0.000 0.433 21 R N 0.002 120.560 120.500 0.097 0.000 2.081 21 R HA -0.137 4.206 4.340 0.005 0.000 0.235 21 R C 2.166 178.498 176.300 0.053 0.000 1.131 21 R CA 2.112 58.239 56.100 0.045 0.000 0.960 21 R CB -0.727 29.451 30.300 -0.203 0.000 0.856 21 R HN 0.191 nan 8.270 nan 0.000 0.436 22 T N 0.040 114.639 114.554 0.074 0.000 2.777 22 T HA -0.030 4.323 4.350 0.005 0.000 0.266 22 T C 1.750 176.531 174.700 0.134 0.000 1.040 22 T CA 1.334 63.483 62.100 0.082 0.000 1.141 22 T CB -0.409 68.503 68.868 0.074 0.000 0.868 22 T HN 0.426 nan 8.240 nan 0.000 0.444 23 A N 0.580 123.513 122.820 0.188 0.000 2.015 23 A HA 0.037 4.360 4.320 0.005 0.000 0.219 23 A C 1.807 179.607 177.584 0.360 0.000 1.163 23 A CA 1.119 53.309 52.037 0.254 0.000 0.646 23 A CB -0.735 18.441 19.000 0.295 0.000 0.806 23 A HN 0.435 nan 8.150 nan 0.000 0.448 24 F N 0.719 120.699 119.950 0.050 0.000 2.416 24 F HA 0.091 4.621 4.527 0.005 0.000 0.296 24 F C 1.516 177.329 175.800 0.022 0.000 1.099 24 F CA 0.158 58.179 58.000 0.036 0.000 1.427 24 F CB -0.361 38.653 39.000 0.023 0.000 1.079 24 F HN 0.469 nan 8.300 nan 0.000 0.536 32 D N 0.472 120.893 120.400 0.036 0.000 2.371 32 D HA -0.020 4.623 4.640 0.005 0.000 0.221 32 D C 1.516 177.869 176.300 0.088 0.000 0.986 32 D CA 0.419 54.443 54.000 0.040 0.000 0.899 32 D CB 0.261 41.070 40.800 0.016 0.000 0.902 32 D HN 0.034 nan 8.370 nan 0.000 0.530 33 L N 0.001 121.291 121.223 0.111 0.000 2.270 33 L HA 0.155 4.498 4.340 0.005 0.000 0.210 33 L C 1.551 178.519 176.870 0.165 0.000 1.104 33 L CA 1.057 55.972 54.840 0.126 0.000 0.804 33 L CB -0.028 42.102 42.059 0.119 0.000 0.937 33 L HN 0.036 nan 8.230 nan 0.000 0.450 34 I N -1.040 119.663 120.570 0.222 0.000 2.286 34 I HA -0.226 3.947 4.170 0.005 0.000 0.245 34 I C 2.078 178.326 176.117 0.219 0.000 1.104 34 I CA 0.620 62.087 61.300 0.278 0.000 1.397 34 I CB -0.238 38.015 38.000 0.422 0.000 1.072 34 I HN 0.155 nan 8.210 nan 0.000 0.417 35 I N 0.923 121.618 120.570 0.207 0.000 2.233 35 I HA -0.213 3.960 4.170 0.005 0.000 0.243 35 I C 2.920 179.075 176.117 0.064 0.000 1.093 35 I CA 1.764 63.131 61.300 0.112 0.000 1.380 35 I CB -1.456 36.595 38.000 0.085 0.000 1.067 35 I HN 0.299 nan 8.210 nan 0.000 0.413 36 S N 1.006 116.785 115.700 0.132 0.000 2.383 36 S HA -0.136 4.337 4.470 0.005 0.000 0.229 36 S C 1.986 176.737 174.600 0.250 0.000 1.030 36 S CA 1.060 59.390 58.200 0.217 0.000 1.002 36 S CB -0.670 62.623 63.200 0.156 0.000 0.829 36 S HN 0.406 nan 8.310 nan 0.000 0.467 37 I N 1.011 121.680 120.570 0.165 0.000 2.315 37 I HA 0.007 4.180 4.170 0.005 0.000 0.233 37 I C 2.489 178.697 176.117 0.153 0.000 1.067 37 I CA 0.743 62.136 61.300 0.156 0.000 1.376 37 I CB -0.491 37.584 38.000 0.124 0.000 1.143 37 I HN 0.228 nan 8.210 nan 0.000 0.421 38 L N 1.021 122.335 121.223 0.151 0.000 2.081 38 L HA -0.209 4.134 4.340 0.005 0.000 0.212 38 L C 2.489 179.553 176.870 0.324 0.000 1.080 38 L CA 1.369 56.354 54.840 0.242 0.000 0.754 38 L CB -0.717 41.509 42.059 0.277 0.000 0.893 38 L HN 0.309 nan 8.230 nan 0.000 0.433 39 A N -1.969 120.834 122.820 -0.028 0.000 2.235 39 A HA -0.077 4.246 4.320 0.005 0.000 0.208 39 A C 0.880 178.195 177.584 -0.448 0.000 1.172 39 A CA 0.622 52.446 52.037 -0.355 0.000 0.786 39 A CB -0.461 18.178 19.000 -0.602 0.000 0.804 39 A HN 0.462 nan 8.150 nan 0.000 0.479 40 H N -0.365 118.799 119.070 0.157 0.000 2.767 40 H HA 0.298 4.857 4.556 0.005 0.000 0.235 40 H C -0.493 174.913 175.328 0.131 0.000 1.256 40 H CA -0.247 55.874 56.048 0.121 0.000 0.957 40 H CB 0.214 30.019 29.762 0.072 0.000 2.117 40 H HN 0.253 nan 8.280 nan 0.000 0.602 41 R N 0.883 121.531 120.500 0.246 0.000 2.744 41 R HA 0.356 4.699 4.340 0.005 0.000 0.279 41 R C 0.370 176.746 176.300 0.127 0.000 0.977 41 R CA -0.539 55.657 56.100 0.160 0.000 0.906 41 R CB 2.163 32.535 30.300 0.121 0.000 1.197 41 R HN 0.263 nan 8.270 nan 0.000 0.463 42 S N 0.202 115.937 115.700 0.059 0.000 2.634 42 S HA 0.271 4.744 4.470 0.005 0.000 0.261 42 S C 1.312 175.859 174.600 -0.087 0.000 1.271 42 S CA -0.033 58.173 58.200 0.009 0.000 0.985 42 S CB 1.082 64.288 63.200 0.009 0.000 0.968 42 S HN 0.661 nan 8.310 nan 0.000 0.568 43 A N 0.406 123.140 122.820 -0.143 0.000 1.933 43 A HA -0.058 4.265 4.320 0.005 0.000 0.218 43 A C 2.199 179.698 177.584 -0.141 0.000 1.175 43 A CA 1.324 53.231 52.037 -0.216 0.000 0.628 43 A CB -0.972 17.905 19.000 -0.204 0.000 0.814 43 A HN 0.832 nan 8.150 nan 0.000 0.444 44 E N 0.214 120.362 120.200 -0.086 0.000 2.031 44 E HA -0.211 4.142 4.350 0.005 0.000 0.193 44 E C 2.248 178.817 176.600 -0.052 0.000 0.994 44 E CA 1.649 58.012 56.400 -0.061 0.000 0.800 44 E CB -0.440 29.238 29.700 -0.036 0.000 0.752 44 E HN 0.793 nan 8.360 nan 0.000 0.447 45 Q N -0.086 119.691 119.800 -0.037 0.000 2.124 45 Q HA -0.102 4.241 4.340 0.005 0.000 0.202 45 Q C 2.311 178.292 176.000 -0.031 0.000 0.977 45 Q CA 1.094 56.886 55.803 -0.019 0.000 0.850 45 Q CB -0.158 28.584 28.738 0.007 0.000 0.901 45 Q HN 0.160 nan 8.270 nan 0.000 0.429 46 R N 0.862 121.322 120.500 -0.067 0.000 2.081 46 R HA -0.115 4.228 4.340 0.005 0.000 0.235 46 R C 2.275 178.522 176.300 -0.088 0.000 1.131 46 R CA 1.123 57.168 56.100 -0.091 0.000 0.960 46 R CB -0.267 29.918 30.300 -0.192 0.000 0.856 46 R HN 0.188 nan 8.270 nan 0.000 0.436 47 K N 0.983 121.325 120.400 -0.097 0.000 1.991 47 K HA -0.157 4.166 4.320 0.005 0.000 0.212 47 K C 2.034 178.606 176.600 -0.048 0.000 1.049 47 K CA 1.801 58.039 56.287 -0.082 0.000 0.932 47 K CB -0.107 32.343 32.500 -0.083 0.000 0.717 47 K HN -0.023 nan 8.250 nan 0.000 0.441 48 V N 1.904 121.798 119.914 -0.034 0.000 2.324 48 V HA -0.296 3.827 4.120 0.005 0.000 0.250 48 V C 2.354 178.451 176.094 0.005 0.000 1.060 48 V CA 1.980 64.272 62.300 -0.013 0.000 1.042 48 V CB -0.439 31.379 31.823 -0.009 0.000 0.650 48 V HN 0.344 nan 8.190 nan 0.000 0.450 49 I N -0.427 120.146 120.570 0.005 0.000 2.127 49 I HA -0.284 3.889 4.170 0.005 0.000 0.241 49 I C 2.799 178.950 176.117 0.058 0.000 1.075 49 I CA 1.797 63.115 61.300 0.030 0.000 1.334 49 I CB -0.489 37.521 38.000 0.016 0.000 1.040 49 I HN 0.238 nan 8.210 nan 0.000 0.405 50 R N 0.223 120.730 120.500 0.011 0.000 2.083 50 R HA -0.258 4.085 4.340 0.005 0.000 0.237 50 R C 2.332 178.699 176.300 0.112 0.000 1.137 50 R CA 1.729 57.841 56.100 0.020 0.000 0.951 50 R CB -0.532 29.742 30.300 -0.044 0.000 0.851 50 R HN 0.282 nan 8.270 nan 0.000 0.434 51 Q N 0.986 120.820 119.800 0.057 0.000 2.077 51 Q HA -0.171 4.172 4.340 0.005 0.000 0.206 51 Q C 1.948 178.010 176.000 0.104 0.000 0.989 51 Q CA 2.391 58.232 55.803 0.064 0.000 0.853 51 Q CB -0.412 28.335 28.738 0.014 0.000 0.907 51 Q HN 0.373 nan 8.270 nan 0.000 0.418 52 A N -0.951 121.916 122.820 0.079 0.000 1.930 52 A HA -0.156 4.167 4.320 0.005 0.000 0.217 52 A C 2.039 179.652 177.584 0.047 0.000 1.175 52 A CA 1.372 53.434 52.037 0.042 0.000 0.627 52 A CB -1.034 17.980 19.000 0.024 0.000 0.815 52 A HN 0.613 nan 8.150 nan 0.000 0.443 53 Y N -0.159 120.151 120.300 0.017 0.000 2.181 53 Y HA -0.267 4.287 4.550 0.005 0.000 0.288 53 Y C 2.338 178.289 175.900 0.085 0.000 1.146 53 Y CA 2.360 60.503 58.100 0.073 0.000 1.164 53 Y CB -0.610 37.908 38.460 0.097 0.000 0.982 53 Y HN 0.576 nan 8.280 nan 0.000 0.515 54 H N -0.038 119.182 119.070 0.249 0.000 2.387 54 H HA -0.101 4.458 4.556 0.005 0.000 0.299 54 H C 1.964 177.293 175.328 0.002 0.000 1.090 54 H CA 2.223 58.365 56.048 0.157 0.000 1.332 54 H CB 0.020 29.850 29.762 0.112 0.000 1.386 54 H HN 0.507 nan 8.280 nan 0.000 0.516 55 E N -0.965 119.239 120.200 0.008 0.000 2.106 55 E HA -0.121 4.232 4.350 0.005 0.000 0.192 55 E C 1.909 178.368 176.600 -0.235 0.000 0.984 55 E CA 1.577 57.926 56.400 -0.085 0.000 0.806 55 E CB 0.063 29.735 29.700 -0.048 0.000 0.750 55 E HN 0.495 nan 8.360 nan 0.000 0.458 56 T N -0.124 114.193 114.554 -0.395 0.000 2.942 56 T HA -0.074 4.279 4.350 0.005 0.000 0.265 56 T C 0.835 175.025 174.700 -0.849 0.000 1.062 56 T CA 0.966 62.645 62.100 -0.702 0.000 1.139 56 T CB -0.061 68.165 68.868 -1.071 0.000 0.883 56 T HN 0.205 nan 8.240 nan 0.000 0.468 57 Y N -0.107 119.997 120.300 -0.326 0.000 2.500 57 Y HA 0.480 5.033 4.550 0.005 0.000 0.246 57 Y C 1.673 177.420 175.900 -0.254 0.000 1.146 57 Y CA -1.020 56.898 58.100 -0.304 0.000 1.230 57 Y CB -0.055 38.137 38.460 -0.447 0.000 1.214 57 Y HN 0.215 nan 8.280 nan 0.000 0.526 58 G N 1.378 110.020 108.800 -0.263 0.000 2.305 58 G HA2 -0.322 3.641 3.960 0.005 0.000 0.287 58 G HA3 -0.322 3.641 3.960 0.005 0.000 0.287 58 G C 0.002 174.698 174.900 -0.340 0.000 1.036 58 G CA 0.950 45.809 45.100 -0.403 0.000 0.887 58 G HN 0.446 nan 8.290 nan 0.000 0.505 59 E N -0.413 119.646 120.200 -0.235 0.000 2.347 59 E HA 0.366 4.719 4.350 0.005 0.000 0.285 59 E C -1.126 175.729 176.600 0.425 0.000 0.925 59 E CA -0.878 55.598 56.400 0.128 0.000 0.779 59 E CB 1.208 31.006 29.700 0.163 0.000 1.233 59 E HN 0.087 nan 8.360 nan 0.000 0.414 60 D N 2.929 123.591 120.400 0.436 0.000 2.414 60 D HA -0.019 4.624 4.640 0.005 0.000 0.242 60 D C 1.083 177.414 176.300 0.052 0.000 1.129 60 D CA -0.122 54.056 54.000 0.297 0.000 0.885 60 D CB 1.124 42.001 40.800 0.129 0.000 1.198 60 D HN 0.469 nan 8.370 nan 0.000 0.437 61 L N 3.790 124.833 121.223 -0.300 0.000 2.131 61 L HA -0.042 4.301 4.340 0.005 0.000 0.210 61 L C 1.396 178.098 176.870 -0.280 0.000 1.092 61 L CA 1.636 55.989 54.840 -0.812 0.000 0.759 61 L CB -0.146 41.312 42.059 -1.001 0.000 0.903 61 L HN 0.654 nan 8.230 nan 0.000 0.435 62 L N -1.226 119.927 121.223 -0.116 0.000 2.592 62 L HA 0.060 4.403 4.340 0.005 0.000 0.227 62 L C 2.097 178.980 176.870 0.022 0.000 1.127 62 L CA -0.239 54.595 54.840 -0.011 0.000 0.884 62 L CB -0.581 41.459 42.059 -0.030 0.000 1.065 62 L HN 0.083 nan 8.230 nan 0.000 0.457 63 K N 0.038 120.458 120.400 0.033 0.000 2.103 63 K HA -0.179 4.144 4.320 0.005 0.000 0.207 63 K C 2.038 178.666 176.600 0.047 0.000 1.048 63 K CA 1.641 57.956 56.287 0.047 0.000 0.930 63 K CB -0.503 32.042 32.500 0.075 0.000 0.716 63 K HN 0.146 nan 8.250 nan 0.000 0.444 64 T N 0.320 114.915 114.554 0.069 0.000 3.160 64 T HA 0.082 4.435 4.350 0.005 0.000 0.257 64 T C 1.428 176.134 174.700 0.010 0.000 1.147 64 T CA 0.243 62.371 62.100 0.048 0.000 1.064 64 T CB 0.066 68.977 68.868 0.071 0.000 0.949 64 T HN 0.083 nan 8.240 nan 0.000 0.526 65 L N -0.668 120.563 121.223 0.014 0.000 2.701 65 L HA 0.342 4.684 4.340 0.005 0.000 0.238 65 L C 2.055 178.917 176.870 -0.013 0.000 1.106 65 L CA -0.005 54.825 54.840 -0.016 0.000 0.898 65 L CB -0.020 42.029 42.059 -0.018 0.000 1.188 65 L HN 0.080 nan 8.230 nan 0.000 0.508 66 D N 1.770 122.168 120.400 -0.003 0.000 2.123 66 D HA -0.150 4.493 4.640 0.005 0.000 0.196 66 D C 1.034 177.333 176.300 -0.003 0.000 0.992 66 D CA 0.660 54.659 54.000 -0.003 0.000 0.833 66 D CB 0.044 40.842 40.800 -0.003 0.000 0.954 66 D HN 0.143 nan 8.370 nan 0.000 0.455 67 K N 1.412 121.809 120.400 -0.005 0.000 2.579 67 K HA -0.189 4.134 4.320 0.005 0.000 0.277 67 K C 0.330 176.924 176.600 -0.010 0.000 0.985 67 K CA 0.837 57.120 56.287 -0.007 0.000 1.088 67 K CB 0.300 32.793 32.500 -0.011 0.000 0.836 67 K HN 0.178 nan 8.250 nan 0.000 0.487 68 E N 1.859 122.055 120.200 -0.008 0.000 2.442 68 E HA -0.056 4.297 4.350 0.005 0.000 0.195 68 E C 0.632 177.222 176.600 -0.018 0.000 1.030 68 E CA 0.298 56.692 56.400 -0.010 0.000 0.869 68 E CB -0.125 29.573 29.700 -0.004 0.000 0.857 68 E HN 0.655 nan 8.360 nan 0.000 0.505 69 L N -0.208 121.005 121.223 -0.018 0.000 2.912 69 L HA 0.231 4.574 4.340 0.005 0.000 0.246 69 L C 0.361 177.214 176.870 -0.029 0.000 1.371 69 L CA -0.028 54.799 54.840 -0.022 0.000 1.196 69 L CB 0.134 42.183 42.059 -0.018 0.000 1.596 69 L HN -0.232 nan 8.230 nan 0.000 0.429 70 S N 1.006 116.686 115.700 -0.033 0.000 2.562 70 S HA 0.341 4.814 4.470 0.005 0.000 0.275 70 S C 0.141 174.708 174.600 -0.056 0.000 1.281 70 S CA -0.656 57.518 58.200 -0.043 0.000 1.045 70 S CB 0.615 63.790 63.200 -0.042 0.000 0.962 70 S HN 0.695 nan 8.310 nan 0.000 0.503 71 N N 3.086 121.753 118.700 -0.055 0.000 2.529 71 N HA 0.134 4.877 4.740 0.005 0.000 0.278 71 N C 0.684 176.140 175.510 -0.090 0.000 1.146 71 N CA -0.110 52.905 53.050 -0.058 0.000 0.980 71 N CB 0.800 39.277 38.487 -0.016 0.000 1.124 71 N HN 0.530 nan 8.380 nan 0.000 0.458 72 D N 1.676 121.966 120.400 -0.183 0.000 2.170 72 D HA -0.229 4.414 4.640 0.005 0.000 0.193 72 D C 1.258 177.455 176.300 -0.173 0.000 1.004 72 D CA 1.302 55.068 54.000 -0.389 0.000 0.860 72 D CB -0.288 39.965 40.800 -0.912 0.000 0.931 72 D HN 0.620 nan 8.370 nan 0.000 0.448 73 F N 1.743 121.615 119.950 -0.129 0.000 2.102 73 F HA -0.116 4.414 4.527 0.005 0.000 0.298 73 F C 2.144 177.950 175.800 0.010 0.000 1.105 73 F CA 1.381 59.411 58.000 0.050 0.000 1.239 73 F CB -0.293 38.727 39.000 0.034 0.000 0.991 73 F HN -0.039 nan 8.300 nan 0.000 0.474 74 E N -0.297 119.823 120.200 -0.132 0.000 2.051 74 E HA -0.284 4.069 4.350 0.005 0.000 0.192 74 E C 2.244 178.753 176.600 -0.152 0.000 0.991 74 E CA 1.299 57.565 56.400 -0.224 0.000 0.799 74 E CB -0.318 29.305 29.700 -0.127 0.000 0.748 74 E HN 0.165 nan 8.360 nan 0.000 0.449 75 R N 1.421 121.867 120.500 -0.090 0.000 2.091 75 R HA -0.143 4.200 4.340 0.005 0.000 0.238 75 R C 2.016 178.309 176.300 -0.010 0.000 1.136 75 R CA 1.814 57.886 56.100 -0.046 0.000 0.959 75 R CB -0.706 29.563 30.300 -0.053 0.000 0.856 75 R HN 0.166 nan 8.270 nan 0.000 0.437 76 A N 0.619 123.442 122.820 0.005 0.000 1.930 76 A HA -0.046 4.277 4.320 0.005 0.000 0.217 76 A C 2.085 179.679 177.584 0.017 0.000 1.175 76 A CA 1.395 53.467 52.037 0.058 0.000 0.627 76 A CB -0.436 18.655 19.000 0.153 0.000 0.815 76 A HN 0.301 nan 8.150 nan 0.000 0.443 77 I N -0.447 120.048 120.570 -0.125 0.000 2.179 77 I HA -0.210 3.963 4.170 0.005 0.000 0.242 77 I C 2.458 178.603 176.117 0.047 0.000 1.088 77 I CA 1.282 62.539 61.300 -0.073 0.000 1.357 77 I CB -1.400 36.477 38.000 -0.206 0.000 1.051 77 I HN 0.382 nan 8.210 nan 0.000 0.409 78 L N 1.052 122.277 121.223 0.005 0.000 1.970 78 L HA -0.195 4.148 4.340 0.005 0.000 0.212 78 L C 2.482 179.380 176.870 0.047 0.000 1.071 78 L CA 1.896 56.747 54.840 0.019 0.000 0.751 78 L CB -0.756 41.305 42.059 0.002 0.000 0.889 78 L HN 0.101 nan 8.230 nan 0.000 0.432 79 L N -1.642 119.626 121.223 0.075 0.000 2.079 79 L HA -0.288 4.055 4.340 0.005 0.000 0.210 79 L C 2.518 179.472 176.870 0.141 0.000 1.081 79 L CA 1.906 56.805 54.840 0.098 0.000 0.752 79 L CB -0.879 41.248 42.059 0.114 0.000 0.896 79 L HN 0.630 nan 8.230 nan 0.000 0.433 80 W N 0.886 122.168 121.300 -0.029 0.000 2.418 80 W HA -0.154 4.508 4.660 0.005 0.000 0.292 80 W C 1.911 178.409 176.519 -0.036 0.000 1.213 80 W CA 1.613 58.938 57.345 -0.034 0.000 1.283 80 W CB 0.034 29.467 29.460 -0.044 0.000 1.119 80 W HN 0.099 nan 8.180 nan 0.000 0.542 81 T N 1.777 116.304 114.554 -0.046 0.000 3.067 81 T HA 0.096 4.449 4.350 0.005 0.000 0.257 81 T C 1.008 175.608 174.700 -0.166 0.000 1.105 81 T CA 0.165 62.164 62.100 -0.168 0.000 1.104 81 T CB -0.103 68.735 68.868 -0.049 0.000 0.925 81 T HN -0.134 nan 8.240 nan 0.000 0.498 82 L N 1.548 122.703 121.223 -0.113 0.000 2.472 82 L HA 0.237 4.580 4.340 0.005 0.000 0.260 82 L C 0.645 177.434 176.870 -0.135 0.000 1.209 82 L CA -0.446 54.335 54.840 -0.099 0.000 0.817 82 L CB 0.474 42.503 42.059 -0.051 0.000 1.106 82 L HN 0.142 nan 8.230 nan 0.000 0.479 83 E N 2.571 122.702 120.200 -0.115 0.000 2.354 83 E HA 0.040 4.393 4.350 0.005 0.000 0.269 83 E C -1.447 175.104 176.600 -0.081 0.000 1.036 83 E CA -1.490 54.838 56.400 -0.120 0.000 0.876 83 E CB 0.711 30.344 29.700 -0.113 0.000 1.009 83 E HN 0.379 nan 8.360 nan 0.000 0.416 84 P HA -0.287 nan 4.420 nan 0.000 0.219 84 P C 1.243 178.559 177.300 0.027 0.000 1.158 84 P CA 1.806 64.894 63.100 -0.019 0.000 0.895 84 P CB 0.077 31.772 31.700 -0.007 0.000 0.792 85 G N -0.066 108.750 108.800 0.026 0.000 2.433 85 G HA2 -0.272 3.691 3.960 0.005 0.000 0.216 85 G HA3 -0.272 3.691 3.960 0.005 0.000 0.216 85 G C 1.699 176.636 174.900 0.062 0.000 1.186 85 G CA 0.938 46.080 45.100 0.069 0.000 0.779 85 G HN 0.341 nan 8.290 nan 0.000 0.543 86 E N 0.026 120.236 120.200 0.016 0.000 2.077 86 E HA -0.146 4.207 4.350 0.005 0.000 0.193 86 E C 2.491 179.117 176.600 0.043 0.000 0.989 86 E CA 0.706 57.112 56.400 0.011 0.000 0.800 86 E CB -0.145 29.532 29.700 -0.038 0.000 0.746 86 E HN 0.379 nan 8.360 nan 0.000 0.452 87 R N 0.576 121.096 120.500 0.033 0.000 2.083 87 R HA -0.193 4.150 4.340 0.005 0.000 0.237 87 R C 1.484 177.841 176.300 0.096 0.000 1.137 87 R CA 2.135 58.268 56.100 0.054 0.000 0.951 87 R CB -0.259 30.065 30.300 0.039 0.000 0.851 87 R HN 0.189 nan 8.270 nan 0.000 0.434 88 D N 0.238 120.701 120.400 0.105 0.000 2.144 88 D HA -0.098 4.545 4.640 0.005 0.000 0.200 88 D C 1.756 178.167 176.300 0.185 0.000 0.978 88 D CA 1.393 55.472 54.000 0.132 0.000 0.833 88 D CB -0.267 40.606 40.800 0.121 0.000 0.961 88 D HN 0.404 nan 8.370 nan 0.000 0.470 89 A N 0.893 123.844 122.820 0.217 0.000 1.877 89 A HA -0.145 4.178 4.320 0.005 0.000 0.216 89 A C 2.154 179.953 177.584 0.359 0.000 1.186 89 A CA 1.101 53.360 52.037 0.369 0.000 0.620 89 A CB -0.748 18.438 19.000 0.311 0.000 0.822 89 A HN 0.256 nan 8.150 nan 0.000 0.443 90 L N -0.101 121.271 121.223 0.247 0.000 2.012 90 L HA -0.133 4.210 4.340 0.005 0.000 0.210 90 L C 2.278 179.251 176.870 0.172 0.000 1.073 90 L CA 1.846 56.821 54.840 0.226 0.000 0.748 90 L CB -0.597 41.543 42.059 0.136 0.000 0.891 90 L HN 0.399 nan 8.230 nan 0.000 0.431 91 L N -0.480 120.834 121.223 0.152 0.000 2.046 91 L HA -0.183 4.160 4.340 0.005 0.000 0.208 91 L C 2.713 179.668 176.870 0.141 0.000 1.077 91 L CA 1.264 56.183 54.840 0.131 0.000 0.747 91 L CB -1.050 41.086 42.059 0.129 0.000 0.896 91 L HN 0.402 nan 8.230 nan 0.000 0.432 92 A N -0.032 122.893 122.820 0.175 0.000 1.902 92 A HA -0.254 4.069 4.320 0.005 0.000 0.217 92 A C 2.194 179.883 177.584 0.176 0.000 1.181 92 A CA 2.007 54.148 52.037 0.173 0.000 0.623 92 A CB -0.825 18.285 19.000 0.184 0.000 0.818 92 A HN 0.516 nan 8.150 nan 0.000 0.443 93 N N -0.157 118.654 118.700 0.185 0.000 2.069 93 N HA -0.200 4.543 4.740 0.005 0.000 0.191 93 N C 1.679 177.176 175.510 -0.021 0.000 1.031 93 N CA 1.795 54.825 53.050 -0.033 0.000 0.852 93 N CB -0.194 37.973 38.487 -0.532 0.000 1.018 93 N HN 0.663 nan 8.380 nan 0.000 0.423 94 E N 0.436 120.652 120.200 0.027 0.000 2.118 94 E HA -0.147 4.206 4.350 0.005 0.000 0.195 94 E C 2.037 178.671 176.600 0.056 0.000 0.992 94 E CA 1.059 57.478 56.400 0.032 0.000 0.804 94 E CB -0.157 29.572 29.700 0.049 0.000 0.741 94 E HN 0.442 nan 8.360 nan 0.000 0.458 95 A N 1.437 124.315 122.820 0.096 0.000 1.933 95 A HA -0.191 4.132 4.320 0.005 0.000 0.218 95 A C 2.478 180.186 177.584 0.207 0.000 1.175 95 A CA 2.092 54.217 52.037 0.147 0.000 0.628 95 A CB -0.957 18.148 19.000 0.175 0.000 0.814 95 A HN 0.410 nan 8.150 nan 0.000 0.444 96 T N -2.577 112.068 114.554 0.151 0.000 2.942 96 T HA -0.026 4.327 4.350 0.005 0.000 0.265 96 T C 1.788 176.522 174.700 0.056 0.000 1.062 96 T CA 1.108 63.298 62.100 0.152 0.000 1.139 96 T CB -0.204 68.742 68.868 0.131 0.000 0.883 96 T HN 0.389 nan 8.240 nan 0.000 0.468 97 K N 1.351 121.736 120.400 -0.024 0.000 2.063 97 K HA -0.033 4.290 4.320 0.005 0.000 0.208 97 K C 0.846 177.400 176.600 -0.077 0.000 1.048 97 K CA 0.958 57.173 56.287 -0.120 0.000 0.928 97 K CB -0.011 32.435 32.500 -0.091 0.000 0.713 97 K HN 0.366 nan 8.250 nan 0.000 0.442 98 R N -0.260 120.245 120.500 0.007 0.000 2.681 98 R HA 0.099 4.442 4.340 0.005 0.000 0.277 98 R C -0.969 175.368 176.300 0.061 0.000 1.563 98 R CA -0.341 55.767 56.100 0.013 0.000 1.673 98 R CB -0.253 30.035 30.300 -0.019 0.000 1.258 98 R HN 0.082 nan 8.270 nan 0.000 0.650 99 W N 2.697 123.971 121.300 -0.044 0.000 2.184 99 W HA 0.323 4.987 4.660 0.007 0.000 0.338 99 W C 0.037 176.525 176.519 -0.052 0.000 1.257 99 W CA 0.664 57.991 57.345 -0.030 0.000 1.243 99 W CB 1.071 30.534 29.460 0.005 0.000 1.122 99 W HN 0.351 nan 8.180 nan 0.000 0.585 100 T N 0.138 113.879 114.554 -1.354 0.000 2.889 100 T HA 0.207 4.560 4.350 0.005 0.000 0.315 100 T C 0.680 174.177 174.700 -2.006 0.000 1.291 100 T CA -0.197 61.125 62.100 -1.296 0.000 1.028 100 T CB 1.038 69.541 68.868 -0.608 0.000 1.235 100 T HN 0.578 nan 8.240 nan 0.000 0.491 101 S N 1.424 116.162 115.700 -1.603 0.000 2.423 101 S HA -0.191 4.282 4.470 0.005 0.000 0.238 101 S C 1.873 176.001 174.600 -0.787 0.000 1.028 101 S CA 1.624 58.956 58.200 -1.447 0.000 1.000 101 S CB -1.041 61.471 63.200 -1.147 0.000 0.797 101 S HN 0.731 nan 8.310 nan 0.000 0.487 102 S N 1.847 117.192 115.700 -0.592 0.000 2.436 102 S HA 0.060 4.533 4.470 0.005 0.000 0.228 102 S C 0.876 175.330 174.600 -0.242 0.000 1.014 102 S CA 0.063 58.077 58.200 -0.310 0.000 0.950 102 S CB -0.570 62.486 63.200 -0.240 0.000 0.784 102 S HN 0.659 nan 8.310 nan 0.000 0.504 103 N N 2.299 120.775 118.700 -0.374 0.000 2.452 103 N HA 0.031 4.774 4.740 0.005 0.000 0.266 103 N C 0.020 175.551 175.510 0.035 0.000 1.209 103 N CA 0.384 53.334 53.050 -0.167 0.000 0.929 103 N CB 0.573 38.931 38.487 -0.215 0.000 1.063 103 N HN 0.405 nan 8.380 nan 0.000 0.472 104 Q N 2.408 122.265 119.800 0.095 0.000 2.139 104 Q HA 0.127 4.470 4.340 0.005 0.000 0.219 104 Q C 1.416 177.500 176.000 0.140 0.000 0.805 104 Q CA -0.186 55.701 55.803 0.139 0.000 1.024 104 Q CB 0.766 29.581 28.738 0.130 0.000 1.163 104 Q HN 0.418 nan 8.270 nan 0.000 0.485 105 V N 0.872 120.881 119.914 0.157 0.000 2.407 105 V HA -0.271 3.852 4.120 0.005 0.000 0.248 105 V C 2.096 178.266 176.094 0.127 0.000 1.055 105 V CA 1.644 64.037 62.300 0.156 0.000 1.049 105 V CB -0.379 31.535 31.823 0.151 0.000 0.662 105 V HN 0.417 nan 8.190 nan 0.000 0.455 106 L N -0.788 120.520 121.223 0.141 0.000 2.042 106 L HA -0.230 4.113 4.340 0.005 0.000 0.210 106 L C 2.608 179.510 176.870 0.053 0.000 1.076 106 L CA 1.832 56.731 54.840 0.099 0.000 0.749 106 L CB -0.571 41.551 42.059 0.106 0.000 0.893 106 L HN 0.363 nan 8.230 nan 0.000 0.432 107 M N 0.167 119.794 119.600 0.044 0.000 2.086 107 M HA -0.244 4.239 4.480 0.005 0.000 0.261 107 M C 2.095 178.339 176.300 -0.094 0.000 1.067 107 M CA 1.945 57.228 55.300 -0.029 0.000 1.116 107 M CB -0.619 31.948 32.600 -0.056 0.000 1.348 107 M HN 0.308 nan 8.290 nan 0.000 0.407 108 E N -0.349 119.789 120.200 -0.103 0.000 2.033 108 E HA -0.192 4.161 4.350 0.005 0.000 0.199 108 E C 1.856 178.455 176.600 -0.001 0.000 1.011 108 E CA 2.322 58.643 56.400 -0.133 0.000 0.815 108 E CB -0.121 29.608 29.700 0.047 0.000 0.755 108 E HN 0.404 nan 8.360 nan 0.000 0.451 109 V N 0.989 120.940 119.914 0.062 0.000 2.469 109 V HA -0.264 3.859 4.120 0.005 0.000 0.251 109 V C 2.334 178.453 176.094 0.042 0.000 1.064 109 V CA 1.829 64.177 62.300 0.080 0.000 1.066 109 V CB -0.676 31.200 31.823 0.088 0.000 0.667 109 V HN 0.465 nan 8.190 nan 0.000 0.461 110 A N -1.678 121.148 122.820 0.010 0.000 2.021 110 A HA -0.125 4.197 4.320 0.005 0.000 0.216 110 A C 2.089 179.660 177.584 -0.022 0.000 1.163 110 A CA 1.631 53.665 52.037 -0.005 0.000 0.676 110 A CB -0.497 18.496 19.000 -0.011 0.000 0.818 110 A HN 0.617 nan 8.150 nan 0.000 0.453 111 C N -1.455 117.814 119.300 -0.051 0.000 3.019 111 C HA 0.136 4.599 4.460 0.005 0.000 0.295 111 C C 2.332 177.292 174.990 -0.051 0.000 1.256 111 C CA 0.883 59.860 59.018 -0.069 0.000 1.706 111 C CB -0.589 27.076 27.740 -0.126 0.000 2.153 111 C HN 0.715 nan 8.230 nan 0.000 0.618 112 T N -2.102 112.442 114.554 -0.016 0.000 3.105 112 T HA 0.268 4.621 4.350 0.005 0.000 0.253 112 T C 0.315 175.074 174.700 0.098 0.000 1.047 112 T CA 0.088 62.229 62.100 0.069 0.000 0.944 112 T CB 0.170 69.160 68.868 0.204 0.000 1.016 112 T HN 0.169 nan 8.240 nan 0.000 0.544 113 R N 2.424 122.956 120.500 0.053 0.000 2.668 113 R HA 0.613 4.956 4.340 0.005 0.000 0.279 113 R C 0.480 176.782 176.300 0.004 0.000 0.976 113 R CA -0.508 55.618 56.100 0.044 0.000 0.978 113 R CB 1.143 31.470 30.300 0.045 0.000 1.133 113 R HN 0.417 nan 8.270 nan 0.000 0.484 114 T N -1.745 112.803 114.554 -0.010 0.000 2.788 114 T HA 0.116 4.469 4.350 0.005 0.000 0.287 114 T C 1.054 175.704 174.700 -0.083 0.000 1.007 114 T CA -0.519 61.548 62.100 -0.054 0.000 1.005 114 T CB 0.962 69.796 68.868 -0.057 0.000 1.012 114 T HN 0.342 nan 8.240 nan 0.000 0.530 115 S N 0.731 116.336 115.700 -0.158 0.000 2.370 115 S HA -0.120 4.353 4.470 0.005 0.000 0.226 115 S C 2.257 176.783 174.600 -0.123 0.000 1.033 115 S CA 1.758 59.821 58.200 -0.228 0.000 1.011 115 S CB -0.938 61.933 63.200 -0.549 0.000 0.852 115 S HN 0.884 nan 8.310 nan 0.000 0.457 116 T N 2.501 116.972 114.554 -0.139 0.000 2.708 116 T HA -0.138 4.215 4.350 0.005 0.000 0.266 116 T C 1.914 176.443 174.700 -0.285 0.000 1.037 116 T CA 1.292 63.285 62.100 -0.178 0.000 1.146 116 T CB -0.334 68.432 68.868 -0.170 0.000 0.865 116 T HN 0.492 nan 8.240 nan 0.000 0.435 117 Q N 0.162 119.893 119.800 -0.115 0.000 2.124 117 Q HA -0.012 4.331 4.340 0.005 0.000 0.202 117 Q C 2.304 178.320 176.000 0.026 0.000 0.977 117 Q CA 0.877 56.678 55.803 -0.003 0.000 0.850 117 Q CB -0.313 28.451 28.738 0.043 0.000 0.901 117 Q HN 0.294 nan 8.270 nan 0.000 0.429 118 L N 0.628 121.857 121.223 0.009 0.000 2.093 118 L HA -0.121 4.222 4.340 0.005 0.000 0.208 118 L C 1.981 178.877 176.870 0.044 0.000 1.085 118 L CA 1.302 56.164 54.840 0.035 0.000 0.755 118 L CB -0.588 41.489 42.059 0.030 0.000 0.904 118 L HN 0.217 nan 8.230 nan 0.000 0.435 119 L N -0.944 120.300 121.223 0.035 0.000 2.017 119 L HA -0.209 4.134 4.340 0.005 0.000 0.208 119 L C 2.539 179.443 176.870 0.057 0.000 1.073 119 L CA 1.783 56.641 54.840 0.030 0.000 0.745 119 L CB -0.955 41.122 42.059 0.030 0.000 0.894 119 L HN 0.363 nan 8.230 nan 0.000 0.432 120 H N -0.182 118.919 119.070 0.051 0.000 2.387 120 H HA -0.022 4.537 4.556 0.005 0.000 0.299 120 H C 2.206 177.554 175.328 0.033 0.000 1.099 120 H CA 1.265 57.334 56.048 0.034 0.000 1.315 120 H CB -0.705 29.075 29.762 0.031 0.000 1.380 120 H HN 0.515 nan 8.280 nan 0.000 0.513 121 A N 1.136 124.058 122.820 0.169 0.000 1.902 121 A HA -0.183 4.140 4.320 0.005 0.000 0.217 121 A C 2.503 180.154 177.584 0.112 0.000 1.181 121 A CA 1.507 53.626 52.037 0.135 0.000 0.623 121 A CB -0.361 18.707 19.000 0.114 0.000 0.818 121 A HN 0.328 nan 8.150 nan 0.000 0.443 122 R N -0.580 119.936 120.500 0.027 0.000 2.115 122 R HA -0.113 4.230 4.340 0.005 0.000 0.230 122 R C 2.411 178.585 176.300 -0.211 0.000 1.111 122 R CA 1.600 57.636 56.100 -0.108 0.000 0.976 122 R CB -0.248 29.963 30.300 -0.147 0.000 0.870 122 R HN 0.705 nan 8.270 nan 0.000 0.445 123 Q N -0.154 119.612 119.800 -0.056 0.000 2.137 123 Q HA 0.005 4.348 4.340 0.005 0.000 0.198 123 Q C 2.168 178.213 176.000 0.075 0.000 0.960 123 Q CA 1.230 57.038 55.803 0.009 0.000 0.847 123 Q CB -0.019 28.781 28.738 0.102 0.000 0.915 123 Q HN 0.321 nan 8.270 nan 0.000 0.448 124 A N 0.192 123.062 122.820 0.083 0.000 1.969 124 A HA -0.198 4.125 4.320 0.005 0.000 0.218 124 A C 1.814 179.457 177.584 0.098 0.000 1.169 124 A CA 1.011 53.088 52.037 0.066 0.000 0.635 124 A CB -0.664 18.371 19.000 0.058 0.000 0.810 124 A HN 0.439 nan 8.150 nan 0.000 0.445 125 Y N -0.062 120.264 120.300 0.044 0.000 2.242 125 Y HA -0.217 4.336 4.550 0.005 0.000 0.291 125 Y C 2.570 178.590 175.900 0.201 0.000 1.137 125 Y CA 2.044 60.242 58.100 0.164 0.000 1.181 125 Y CB -0.192 38.330 38.460 0.104 0.000 0.989 125 Y HN 0.466 nan 8.280 nan 0.000 0.527 126 H N -0.785 118.457 119.070 0.286 0.000 2.293 126 H HA -0.111 4.448 4.556 0.005 0.000 0.300 126 H C 2.355 177.725 175.328 0.070 0.000 1.082 126 H CA 1.313 57.470 56.048 0.182 0.000 1.308 126 H CB -0.998 28.837 29.762 0.122 0.000 1.375 126 H HN 0.433 nan 8.280 nan 0.000 0.495 127 A N 0.825 123.741 122.820 0.160 0.000 1.908 127 A HA -0.190 4.133 4.320 0.005 0.000 0.218 127 A C 2.505 180.035 177.584 -0.090 0.000 1.181 127 A CA 1.849 53.901 52.037 0.025 0.000 0.627 127 A CB -0.422 18.579 19.000 0.002 0.000 0.818 127 A HN 0.337 nan 8.150 nan 0.000 0.445 128 R N -2.507 117.860 120.500 -0.221 0.000 2.127 128 R HA -0.025 4.318 4.340 0.005 0.000 0.217 128 R C 0.834 176.733 176.300 -0.667 0.000 1.074 128 R CA 1.187 56.977 56.100 -0.518 0.000 0.991 128 R CB -0.038 29.780 30.300 -0.802 0.000 0.895 128 R HN 0.592 nan 8.270 nan 0.000 0.450 129 Y N 0.225 120.430 120.300 -0.159 0.000 2.481 129 Y HA 0.293 4.846 4.550 0.005 0.000 0.247 129 Y C 0.050 175.944 175.900 -0.010 0.000 1.151 129 Y CA -0.644 57.366 58.100 -0.150 0.000 1.238 129 Y CB 0.889 39.117 38.460 -0.388 0.000 1.179 129 Y HN -0.158 nan 8.280 nan 0.000 0.524 130 K N 0.718 121.200 120.400 0.136 0.000 3.016 130 K HA -0.233 4.090 4.320 0.005 0.000 0.262 130 K C -0.682 176.025 176.600 0.179 0.000 1.043 130 K CA 0.770 57.133 56.287 0.125 0.000 0.761 130 K CB -1.994 30.551 32.500 0.075 0.000 1.230 130 K HN 0.511 nan 8.250 nan 0.000 0.485 131 K N -0.798 119.788 120.400 0.310 0.000 2.533 131 K HA 0.396 4.719 4.320 0.005 0.000 0.284 131 K C -0.369 176.561 176.600 0.551 0.000 1.025 131 K CA -0.632 55.860 56.287 0.341 0.000 0.900 131 K CB 1.595 34.297 32.500 0.336 0.000 1.519 131 K HN 0.085 nan 8.250 nan 0.000 0.432 132 S N 0.272 116.206 115.700 0.389 0.000 2.565 132 S HA 0.219 4.692 4.470 0.005 0.000 0.290 132 S C 0.815 175.380 174.600 -0.058 0.000 1.150 132 S CA -0.748 57.642 58.200 0.317 0.000 1.058 132 S CB 1.266 64.641 63.200 0.292 0.000 1.032 132 S HN 0.671 nan 8.310 nan 0.000 0.510 133 L N 1.933 122.856 121.223 -0.499 0.000 2.043 133 L HA -0.060 4.283 4.340 0.005 0.000 0.212 133 L C 2.151 178.798 176.870 -0.372 0.000 1.075 133 L CA 2.130 56.429 54.840 -0.902 0.000 0.752 133 L CB -1.328 40.271 42.059 -0.766 0.000 0.891 133 L HN 0.884 nan 8.230 nan 0.000 0.432 134 E N 0.204 120.285 120.200 -0.199 0.000 2.058 134 E HA -0.282 4.071 4.350 0.005 0.000 0.194 134 E C 2.028 178.576 176.600 -0.085 0.000 0.997 134 E CA 1.826 58.157 56.400 -0.114 0.000 0.801 134 E CB -0.467 29.197 29.700 -0.060 0.000 0.746 134 E HN 0.821 nan 8.360 nan 0.000 0.450 135 E N 0.933 121.107 120.200 -0.043 0.000 2.077 135 E HA -0.252 4.101 4.350 0.005 0.000 0.193 135 E C 1.281 177.871 176.600 -0.017 0.000 0.989 135 E CA 1.482 57.874 56.400 -0.014 0.000 0.800 135 E CB -0.201 29.521 29.700 0.037 0.000 0.746 135 E HN 0.142 nan 8.360 nan 0.000 0.452 136 D N 0.928 121.321 120.400 -0.011 0.000 2.097 136 D HA -0.099 4.544 4.640 0.005 0.000 0.197 136 D C 2.269 178.527 176.300 -0.071 0.000 0.984 136 D CA 1.185 55.184 54.000 -0.003 0.000 0.826 136 D CB -0.159 40.724 40.800 0.137 0.000 0.973 136 D HN 0.102 nan 8.370 nan 0.000 0.460 137 V N 1.599 121.454 119.914 -0.098 0.000 2.287 137 V HA -0.263 3.860 4.120 0.005 0.000 0.248 137 V C 2.557 178.549 176.094 -0.169 0.000 1.053 137 V CA 1.968 64.185 62.300 -0.138 0.000 1.027 137 V CB -0.813 30.923 31.823 -0.145 0.000 0.646 137 V HN 0.185 nan 8.190 nan 0.000 0.447 138 A N -1.091 121.650 122.820 -0.132 0.000 1.933 138 A HA -0.295 4.028 4.320 0.005 0.000 0.218 138 A C 2.214 179.723 177.584 -0.125 0.000 1.175 138 A CA 2.063 54.026 52.037 -0.123 0.000 0.628 138 A CB -0.781 18.162 19.000 -0.095 0.000 0.814 138 A HN 0.689 nan 8.150 nan 0.000 0.444 139 H N -0.367 118.520 119.070 -0.305 0.000 2.326 139 H HA -0.087 4.472 4.556 0.005 0.000 0.301 139 H C 1.257 176.297 175.328 -0.480 0.000 1.081 139 H CA 1.850 57.628 56.048 -0.451 0.000 1.334 139 H CB -0.158 29.180 29.762 -0.707 0.000 1.385 139 H HN 0.620 nan 8.280 nan 0.000 0.504 140 H N -0.287 118.817 119.070 0.056 0.000 2.586 140 H HA 0.161 4.719 4.556 0.005 0.000 0.273 140 H C 0.542 175.777 175.328 -0.155 0.000 0.997 140 H CA 0.659 56.695 56.048 -0.019 0.000 1.177 140 H CB 0.212 29.942 29.762 -0.054 0.000 1.471 140 H HN 0.327 nan 8.280 nan 0.000 0.538 141 T N -0.225 114.142 114.554 -0.312 0.000 2.952 141 T HA 0.541 4.894 4.350 0.005 0.000 0.286 141 T C 0.567 175.053 174.700 -0.356 0.000 1.024 141 T CA -0.744 60.863 62.100 -0.821 0.000 1.029 141 T CB 2.724 70.925 68.868 -1.112 0.000 1.094 141 T HN 0.187 nan 8.240 nan 0.000 0.515 142 T N -2.261 112.142 114.554 -0.252 0.000 2.916 142 T HA 0.735 5.088 4.350 0.005 0.000 0.292 142 T C 0.998 175.823 174.700 0.209 0.000 1.064 142 T CA -0.142 62.009 62.100 0.085 0.000 1.011 142 T CB 1.016 70.026 68.868 0.236 0.000 1.152 142 T HN 1.712 nan 8.240 nan 0.000 0.510 143 G N 1.693 110.568 108.800 0.125 0.000 2.632 143 G HA2 -0.337 3.626 3.960 0.005 0.000 0.322 143 G HA3 -0.337 3.626 3.960 0.005 0.000 0.322 143 G C 0.615 175.487 174.900 -0.047 0.000 1.326 143 G CA 0.906 46.037 45.100 0.051 0.000 0.986 143 G HN 0.875 nan 8.290 nan 0.000 0.541 144 D N 0.021 120.268 120.400 -0.255 0.000 2.178 144 D HA -0.053 4.590 4.640 0.005 0.000 0.201 144 D C 2.435 178.618 176.300 -0.195 0.000 0.980 144 D CA 1.689 55.391 54.000 -0.497 0.000 0.842 144 D CB -0.221 39.842 40.800 -1.228 0.000 0.948 144 D HN 0.344 nan 8.370 nan 0.000 0.472 145 F N 1.317 121.394 119.950 0.211 0.000 2.095 145 F HA -0.138 4.390 4.527 0.003 0.000 0.298 145 F C 2.631 178.499 175.800 0.113 0.000 1.104 145 F CA 0.966 59.185 58.000 0.365 0.000 1.232 145 F CB -0.602 38.706 39.000 0.514 0.000 0.987 145 F HN -0.128 nan 8.300 nan 0.000 0.475 146 R N 1.008 121.587 120.500 0.133 0.000 2.081 146 R HA -0.159 4.184 4.340 0.005 0.000 0.235 146 R C 2.087 178.386 176.300 -0.003 0.000 1.131 146 R CA 1.620 57.698 56.100 -0.037 0.000 0.960 146 R CB -0.208 30.039 30.300 -0.089 0.000 0.856 146 R HN 0.190 nan 8.270 nan 0.000 0.436 147 K N 0.205 120.608 120.400 0.006 0.000 2.074 147 K HA -0.198 4.125 4.320 0.005 0.000 0.209 147 K C 2.070 178.700 176.600 0.051 0.000 1.048 147 K CA 1.640 57.929 56.287 0.004 0.000 0.926 147 K CB -0.273 32.208 32.500 -0.031 0.000 0.713 147 K HN 0.154 nan 8.250 nan 0.000 0.444 148 L N 1.119 122.419 121.223 0.128 0.000 2.049 148 L HA -0.051 4.292 4.340 0.005 0.000 0.203 148 L C 1.903 178.824 176.870 0.083 0.000 1.074 148 L CA 1.312 56.236 54.840 0.141 0.000 0.749 148 L CB -0.296 41.905 42.059 0.236 0.000 0.907 148 L HN 0.099 nan 8.230 nan 0.000 0.439 149 L N -1.403 119.875 121.223 0.091 0.000 2.042 149 L HA -0.233 4.110 4.340 0.005 0.000 0.210 149 L C 2.449 179.314 176.870 -0.008 0.000 1.076 149 L CA 1.255 56.119 54.840 0.039 0.000 0.749 149 L CB -0.850 41.221 42.059 0.021 0.000 0.893 149 L HN 0.141 nan 8.230 nan 0.000 0.432 150 V N -0.836 119.063 119.914 -0.024 0.000 2.295 150 V HA -0.268 3.855 4.120 0.005 0.000 0.246 150 V C 2.591 178.674 176.094 -0.018 0.000 1.049 150 V CA 2.061 64.338 62.300 -0.039 0.000 1.024 150 V CB -0.401 31.394 31.823 -0.047 0.000 0.648 150 V HN 0.376 nan 8.190 nan 0.000 0.447 151 S N -0.007 115.693 115.700 -0.000 0.000 2.383 151 S HA -0.156 4.317 4.470 0.005 0.000 0.229 151 S C 1.880 176.486 174.600 0.010 0.000 1.030 151 S CA 1.589 59.794 58.200 0.009 0.000 1.002 151 S CB -0.365 62.848 63.200 0.021 0.000 0.829 151 S HN 0.448 nan 8.310 nan 0.000 0.467 152 L N 1.187 122.416 121.223 0.009 0.000 2.044 152 L HA -0.056 4.287 4.340 0.005 0.000 0.205 152 L C 2.502 179.371 176.870 -0.003 0.000 1.075 152 L CA 1.054 55.896 54.840 0.004 0.000 0.747 152 L CB -0.712 41.348 42.059 0.001 0.000 0.903 152 L HN 0.332 nan 8.230 nan 0.000 0.435 153 V N -3.602 116.303 119.914 -0.014 0.000 2.809 153 V HA -0.132 3.991 4.120 0.005 0.000 0.256 153 V C 2.278 178.360 176.094 -0.020 0.000 1.080 153 V CA 1.758 64.043 62.300 -0.026 0.000 1.102 153 V CB -1.236 30.551 31.823 -0.059 0.000 0.705 153 V HN 0.606 nan 8.190 nan 0.000 0.475 154 T N -0.755 113.793 114.554 -0.010 0.000 3.081 154 T HA 0.106 4.459 4.350 0.005 0.000 0.255 154 T C 1.127 175.853 174.700 0.042 0.000 1.113 154 T CA 0.588 62.691 62.100 0.004 0.000 1.082 154 T CB -0.616 68.251 68.868 -0.002 0.000 0.939 154 T HN 0.851 nan 8.240 nan 0.000 0.506 155 S N 0.960 116.687 115.700 0.045 0.000 2.568 155 S HA 0.222 4.695 4.470 0.005 0.000 0.282 155 S C -0.609 174.070 174.600 0.132 0.000 1.338 155 S CA -0.698 57.544 58.200 0.070 0.000 1.045 155 S CB 0.137 63.358 63.200 0.035 0.000 0.873 155 S HN 0.473 nan 8.310 nan 0.000 0.516 156 Y N 2.135 122.434 120.300 -0.001 0.000 2.535 156 Y HA 0.379 4.932 4.550 0.005 0.000 0.351 156 Y C 0.021 175.932 175.900 0.017 0.000 1.050 156 Y CA -0.844 57.255 58.100 -0.002 0.000 1.168 156 Y CB 0.364 38.823 38.460 -0.001 0.000 1.116 156 Y HN 0.782 nan 8.280 nan 0.000 0.654 157 R N 1.711 122.119 120.500 -0.154 0.000 2.698 157 R HA -0.034 4.309 4.340 0.005 0.000 0.266 157 R C -0.664 175.539 176.300 -0.161 0.000 1.026 157 R CA 0.031 56.065 56.100 -0.111 0.000 1.102 157 R CB 0.411 30.657 30.300 -0.091 0.000 0.978 157 R HN 0.562 nan 8.270 nan 0.000 0.436 158 Y N 1.422 121.644 120.300 -0.130 0.000 2.346 158 Y HA -0.018 4.535 4.550 0.005 0.000 0.330 158 Y C 0.445 176.281 175.900 -0.107 0.000 1.178 158 Y CA 0.118 58.152 58.100 -0.111 0.000 1.331 158 Y CB 0.822 39.249 38.460 -0.055 0.000 1.253 158 Y HN 0.626 nan 8.280 nan 0.000 0.529 159 E N 3.206 122.883 120.200 -0.873 0.000 2.526 159 E HA 0.198 4.551 4.350 0.005 0.000 0.208 159 E C 0.722 176.911 176.600 -0.686 0.000 0.997 159 E CA -0.048 55.985 56.400 -0.611 0.000 0.961 159 E CB 0.510 29.984 29.700 -0.377 0.000 1.030 159 E HN 0.881 nan 8.360 nan 0.000 0.483 160 G N 1.007 109.005 108.800 -1.336 0.000 2.683 160 G HA2 -0.059 3.904 3.960 0.005 0.000 0.260 160 G HA3 -0.059 3.904 3.960 0.005 0.000 0.260 160 G C 0.300 175.112 174.900 -0.147 0.000 1.238 160 G CA -0.271 44.499 45.100 -0.549 0.000 0.934 160 G HN 0.003 nan 8.290 nan 0.000 0.534 161 D N -0.503 119.901 120.400 0.007 0.000 2.354 161 D HA 0.034 4.677 4.640 0.005 0.000 0.209 161 D C 0.480 176.828 176.300 0.080 0.000 1.015 161 D CA 0.221 54.240 54.000 0.032 0.000 0.867 161 D CB 0.331 41.141 40.800 0.016 0.000 0.933 161 D HN 0.400 nan 8.370 nan 0.000 0.520 162 E N 0.548 120.835 120.200 0.146 0.000 2.604 162 E HA 0.064 4.416 4.350 0.005 0.000 0.267 162 E C -0.413 176.235 176.600 0.080 0.000 0.970 162 E CA 0.508 56.973 56.400 0.109 0.000 0.956 162 E CB 0.852 30.620 29.700 0.112 0.000 0.939 162 E HN -0.164 nan 8.360 nan 0.000 0.465 163 V N 3.477 123.417 119.914 0.044 0.000 2.686 163 V HA 0.229 4.352 4.120 0.005 0.000 0.306 163 V C -0.500 175.602 176.094 0.013 0.000 1.065 163 V CA -1.004 61.313 62.300 0.028 0.000 0.894 163 V CB 2.033 33.869 31.823 0.022 0.000 1.004 163 V HN 0.621 nan 8.190 nan 0.000 0.424 164 N N 5.261 123.963 118.700 0.004 0.000 2.801 164 N HA 0.196 4.938 4.740 0.005 0.000 0.235 164 N C 1.001 176.509 175.510 -0.004 0.000 1.069 164 N CA -0.472 52.577 53.050 -0.003 0.000 0.946 164 N CB 1.100 39.581 38.487 -0.010 0.000 1.212 164 N HN 0.566 nan 8.380 nan 0.000 0.509 165 M N 0.952 120.552 119.600 -0.000 0.000 2.144 165 M HA -0.132 4.351 4.480 0.005 0.000 0.260 165 M C 1.484 177.783 176.300 -0.001 0.000 1.067 165 M CA 1.399 56.699 55.300 0.001 0.000 1.095 165 M CB -1.307 31.294 32.600 0.003 0.000 1.365 165 M HN 0.349 nan 8.290 nan 0.000 0.406 166 T N 1.113 115.666 114.554 -0.003 0.000 2.708 166 T HA -0.135 4.218 4.350 0.005 0.000 0.266 166 T C 1.857 176.556 174.700 -0.002 0.000 1.037 166 T CA 1.199 63.298 62.100 -0.003 0.000 1.146 166 T CB -0.411 68.455 68.868 -0.004 0.000 0.865 166 T HN 0.249 nan 8.240 nan 0.000 0.435 167 L N 1.419 122.639 121.223 -0.005 0.000 2.093 167 L HA 0.144 4.487 4.340 0.005 0.000 0.208 167 L C 2.627 179.492 176.870 -0.008 0.000 1.085 167 L CA 1.653 56.489 54.840 -0.007 0.000 0.755 167 L CB -1.048 41.004 42.059 -0.012 0.000 0.904 167 L HN 0.232 nan 8.230 nan 0.000 0.435 168 A N -0.473 122.340 122.820 -0.012 0.000 1.917 168 A HA -0.313 4.010 4.320 0.005 0.000 0.219 168 A C 2.454 180.042 177.584 0.007 0.000 1.182 168 A CA 2.203 54.230 52.037 -0.017 0.000 0.633 168 A CB -0.619 18.373 19.000 -0.014 0.000 0.819 168 A HN 0.521 nan 8.150 nan 0.000 0.448 169 K N -0.450 119.959 120.400 0.014 0.000 2.103 169 K HA -0.142 4.181 4.320 0.005 0.000 0.204 169 K C 2.211 178.838 176.600 0.045 0.000 1.052 169 K CA 1.391 57.696 56.287 0.029 0.000 0.945 169 K CB -0.195 32.311 32.500 0.010 0.000 0.722 169 K HN 0.670 nan 8.250 nan 0.000 0.443 170 Q N 0.332 120.150 119.800 0.030 0.000 2.046 170 Q HA -0.158 4.185 4.340 0.005 0.000 0.200 170 Q C 1.838 177.869 176.000 0.050 0.000 0.975 170 Q CA 1.555 57.379 55.803 0.036 0.000 0.836 170 Q CB -0.064 28.686 28.738 0.020 0.000 0.896 170 Q HN 0.431 nan 8.270 nan 0.000 0.428 171 E N 0.799 121.021 120.200 0.035 0.000 2.208 171 E HA -0.093 4.260 4.350 0.005 0.000 0.193 171 E C 1.965 178.612 176.600 0.078 0.000 0.988 171 E CA 0.653 57.075 56.400 0.035 0.000 0.828 171 E CB -0.040 29.655 29.700 -0.008 0.000 0.763 171 E HN 0.343 nan 8.360 nan 0.000 0.478 172 A N 1.773 124.657 122.820 0.106 0.000 1.930 172 A HA -0.169 4.154 4.320 0.005 0.000 0.217 172 A C 2.093 179.856 177.584 0.299 0.000 1.175 172 A CA 1.029 53.208 52.037 0.236 0.000 0.627 172 A CB -0.151 18.989 19.000 0.234 0.000 0.815 172 A HN -0.059 nan 8.150 nan 0.000 0.443 173 K N -0.573 119.951 120.400 0.206 0.000 2.002 173 K HA -0.117 4.206 4.320 0.005 0.000 0.209 173 K C 1.935 178.620 176.600 0.142 0.000 1.048 173 K CA 1.432 57.825 56.287 0.177 0.000 0.930 173 K CB -0.686 31.883 32.500 0.115 0.000 0.714 173 K HN 0.389 nan 8.250 nan 0.000 0.438 174 L N 1.112 122.406 121.223 0.120 0.000 2.012 174 L HA -0.165 4.178 4.340 0.005 0.000 0.210 174 L C 2.255 179.203 176.870 0.130 0.000 1.073 174 L CA 1.418 56.319 54.840 0.102 0.000 0.748 174 L CB -0.643 41.461 42.059 0.075 0.000 0.891 174 L HN -0.097 nan 8.230 nan 0.000 0.431 175 V N -1.067 118.953 119.914 0.175 0.000 2.490 175 V HA -0.331 3.792 4.120 0.005 0.000 0.250 175 V C 2.435 178.679 176.094 0.251 0.000 1.061 175 V CA 2.008 64.434 62.300 0.209 0.000 1.064 175 V CB -0.897 31.078 31.823 0.254 0.000 0.670 175 V HN 0.663 nan 8.190 nan 0.000 0.461 176 H N 0.429 119.614 119.070 0.191 0.000 2.363 176 H HA -0.096 4.464 4.556 0.006 0.000 0.301 176 H C 2.316 177.616 175.328 -0.046 0.000 1.074 176 H CA 1.762 57.841 56.048 0.052 0.000 1.354 176 H CB 0.116 29.582 29.762 -0.493 0.000 1.397 176 H HN 0.486 nan 8.280 nan 0.000 0.516 177 E N 0.039 120.314 120.200 0.126 0.000 2.209 177 E HA -0.176 4.177 4.350 0.005 0.000 0.196 177 E C 1.737 178.324 176.600 -0.021 0.000 0.993 177 E CA 0.858 57.294 56.400 0.060 0.000 0.819 177 E CB 0.203 29.938 29.700 0.058 0.000 0.745 177 E HN 0.387 nan 8.360 nan 0.000 0.477 178 K N 0.414 120.811 120.400 -0.005 0.000 2.063 178 K HA 0.033 4.356 4.320 0.005 0.000 0.204 178 K C 2.113 178.635 176.600 -0.130 0.000 1.039 178 K CA 0.319 56.585 56.287 -0.036 0.000 0.957 178 K CB -0.335 32.205 32.500 0.067 0.000 0.764 178 K HN 0.077 nan 8.250 nan 0.000 0.447 179 I N 2.329 122.861 120.570 -0.063 0.000 2.300 179 I HA -0.288 3.885 4.170 0.005 0.000 0.252 179 I C 2.125 178.125 176.117 -0.196 0.000 1.119 179 I CA 1.263 62.516 61.300 -0.078 0.000 1.384 179 I CB -0.744 37.266 38.000 0.017 0.000 1.062 179 I HN 0.158 nan 8.210 nan 0.000 0.426 180 K N 0.920 121.174 120.400 -0.243 0.000 2.020 180 K HA -0.192 4.131 4.320 0.005 0.000 0.212 180 K C 1.274 177.736 176.600 -0.230 0.000 1.050 180 K CA 1.544 57.689 56.287 -0.237 0.000 0.929 180 K CB -0.439 31.954 32.500 -0.178 0.000 0.714 180 K HN 0.416 nan 8.250 nan 0.000 0.443 181 D N 0.700 120.901 120.400 -0.332 0.000 2.319 181 D HA 0.005 4.648 4.640 0.005 0.000 0.230 181 D C -0.196 175.796 176.300 -0.515 0.000 1.094 181 D CA 0.090 53.830 54.000 -0.432 0.000 0.856 181 D CB 0.246 40.662 40.800 -0.639 0.000 0.915 181 D HN 0.181 nan 8.370 nan 0.000 0.517 182 K N 0.005 120.113 120.400 -0.487 0.000 3.192 182 K HA -0.188 4.135 4.320 0.005 0.000 0.278 182 K C -0.497 175.679 176.600 -0.707 0.000 1.164 182 K CA 0.368 56.214 56.287 -0.735 0.000 0.816 182 K CB -2.310 29.901 32.500 -0.480 0.000 1.256 182 K HN 0.524 nan 8.250 nan 0.000 0.497 183 H N 0.184 118.986 119.070 -0.447 0.000 2.680 183 H HA 0.058 4.616 4.556 0.004 0.000 0.224 183 H C 0.562 175.805 175.328 -0.142 0.000 1.866 183 H CA -0.724 55.173 56.048 -0.252 0.000 1.302 183 H CB 0.027 29.711 29.762 -0.130 0.000 1.709 183 H HN 0.198 nan 8.280 nan 0.000 0.537 184 Y N 0.723 121.131 120.300 0.180 0.000 2.333 184 Y HA -0.241 4.311 4.550 0.003 0.000 0.290 184 Y C 1.977 178.073 175.900 0.327 0.000 1.144 184 Y CA 0.954 59.189 58.100 0.226 0.000 1.228 184 Y CB -0.321 38.307 38.460 0.279 0.000 0.985 184 Y HN 0.636 nan 8.280 nan 0.000 0.542 185 N N 0.318 119.160 118.700 0.236 0.000 2.313 185 N HA -0.026 4.716 4.740 0.005 0.000 0.207 185 N C -0.475 175.024 175.510 -0.019 0.000 1.141 185 N CA -0.048 52.964 53.050 -0.063 0.000 0.830 185 N CB -0.246 37.919 38.487 -0.537 0.000 1.008 185 N HN 0.219 nan 8.380 nan 0.000 0.481 186 D N 1.704 122.147 120.400 0.072 0.000 2.472 186 D HA -0.089 4.554 4.640 0.005 0.000 0.237 186 D C 1.181 177.506 176.300 0.041 0.000 1.141 186 D CA 0.062 54.087 54.000 0.042 0.000 0.875 186 D CB 1.052 41.906 40.800 0.090 0.000 1.192 186 D HN 0.201 nan 8.370 nan 0.000 0.450 187 E N 2.036 122.240 120.200 0.008 0.000 2.048 187 E HA -0.293 4.060 4.350 0.005 0.000 0.202 187 E C 0.919 177.537 176.600 0.030 0.000 1.021 187 E CA 1.778 58.183 56.400 0.008 0.000 0.825 187 E CB 0.125 29.821 29.700 -0.007 0.000 0.756 187 E HN 0.605 nan 8.360 nan 0.000 0.454 188 D N -0.216 120.206 120.400 0.036 0.000 2.178 188 D HA -0.127 4.516 4.640 0.005 0.000 0.202 188 D C 2.101 178.434 176.300 0.056 0.000 0.974 188 D CA 0.888 54.912 54.000 0.041 0.000 0.841 188 D CB 0.063 40.888 40.800 0.041 0.000 0.953 188 D HN 0.140 nan 8.370 nan 0.000 0.478 189 V N 1.962 121.924 119.914 0.081 0.000 2.295 189 V HA -0.228 3.895 4.120 0.005 0.000 0.246 189 V C 2.569 178.723 176.094 0.100 0.000 1.049 189 V CA 1.130 63.493 62.300 0.107 0.000 1.024 189 V CB -0.298 31.612 31.823 0.146 0.000 0.648 189 V HN 0.212 nan 8.190 nan 0.000 0.447 190 I N -0.242 120.388 120.570 0.100 0.000 2.226 190 I HA -0.246 3.927 4.170 0.005 0.000 0.245 190 I C 2.703 178.855 176.117 0.058 0.000 1.100 190 I CA 1.794 63.150 61.300 0.093 0.000 1.374 190 I CB -0.692 37.364 38.000 0.094 0.000 1.057 190 I HN 0.313 nan 8.210 nan 0.000 0.413 191 R N 1.735 122.262 120.500 0.044 0.000 2.073 191 R HA -0.171 4.172 4.340 0.005 0.000 0.234 191 R C 2.359 178.672 176.300 0.022 0.000 1.134 191 R CA 1.646 57.763 56.100 0.028 0.000 0.952 191 R CB -0.249 30.063 30.300 0.021 0.000 0.850 191 R HN 0.250 nan 8.270 nan 0.000 0.433 192 I N 1.035 121.617 120.570 0.020 0.000 2.163 192 I HA -0.319 3.854 4.170 0.005 0.000 0.243 192 I C 2.237 178.354 176.117 -0.000 0.000 1.085 192 I CA 1.328 62.626 61.300 -0.003 0.000 1.347 192 I CB -0.237 37.748 38.000 -0.024 0.000 1.044 192 I HN 0.241 nan 8.210 nan 0.000 0.408 193 L N 0.226 121.468 121.223 0.033 0.000 2.201 193 L HA -0.140 4.203 4.340 0.005 0.000 0.212 193 L C 2.537 179.425 176.870 0.029 0.000 1.105 193 L CA 1.414 56.283 54.840 0.048 0.000 0.775 193 L CB -0.522 41.584 42.059 0.078 0.000 0.913 193 L HN 0.377 nan 8.230 nan 0.000 0.440 194 S N -2.508 113.208 115.700 0.026 0.000 2.492 194 S HA -0.043 4.430 4.470 0.005 0.000 0.218 194 S C 1.784 176.395 174.600 0.018 0.000 1.016 194 S CA 0.536 58.748 58.200 0.020 0.000 0.916 194 S CB -0.097 63.118 63.200 0.025 0.000 0.791 194 S HN 0.488 nan 8.310 nan 0.000 0.513 195 T N -0.838 113.726 114.554 0.017 0.000 3.038 195 T HA 0.337 4.690 4.350 0.005 0.000 0.244 195 T C 0.871 175.581 174.700 0.018 0.000 1.016 195 T CA -0.416 61.696 62.100 0.019 0.000 1.098 195 T CB -0.100 68.779 68.868 0.018 0.000 0.954 195 T HN 0.034 nan 8.240 nan 0.000 0.469 196 R N 3.462 123.966 120.500 0.006 0.000 2.694 196 R HA 0.380 4.723 4.340 0.005 0.000 0.268 196 R C 0.927 177.236 176.300 0.014 0.000 1.061 196 R CA 0.089 56.192 56.100 0.005 0.000 1.133 196 R CB 0.271 30.555 30.300 -0.026 0.000 1.020 196 R HN 0.673 nan 8.270 nan 0.000 0.475 197 S N 0.729 116.452 115.700 0.040 0.000 2.600 197 S HA 0.089 4.562 4.470 0.005 0.000 0.265 197 S C 0.972 175.574 174.600 0.004 0.000 1.325 197 S CA -0.435 57.785 58.200 0.034 0.000 1.002 197 S CB 1.027 64.285 63.200 0.097 0.000 0.921 197 S HN 0.481 nan 8.310 nan 0.000 0.554 198 K N 1.038 121.429 120.400 -0.015 0.000 2.097 198 K HA -0.085 4.238 4.320 0.005 0.000 0.206 198 K C 2.434 179.036 176.600 0.004 0.000 1.049 198 K CA 1.315 57.599 56.287 -0.005 0.000 0.933 198 K CB -0.684 31.808 32.500 -0.015 0.000 0.717 198 K HN 0.735 nan 8.250 nan 0.000 0.442 199 A N 1.283 124.103 122.820 -0.000 0.000 1.902 199 A HA -0.252 4.071 4.320 0.005 0.000 0.217 199 A C 2.167 179.757 177.584 0.010 0.000 1.181 199 A CA 1.697 53.740 52.037 0.011 0.000 0.623 199 A CB -0.486 18.524 19.000 0.015 0.000 0.818 199 A HN 0.253 nan 8.150 nan 0.000 0.443 200 Q N -0.002 119.803 119.800 0.008 0.000 2.167 200 Q HA -0.023 4.320 4.340 0.005 0.000 0.202 200 Q C 1.688 177.645 176.000 -0.072 0.000 0.970 200 Q CA 1.645 57.439 55.803 -0.015 0.000 0.855 200 Q CB -0.426 28.311 28.738 -0.002 0.000 0.911 200 Q HN 0.697 nan 8.270 nan 0.000 0.438 201 I N 0.212 120.733 120.570 -0.081 0.000 2.286 201 I HA -0.200 3.973 4.170 0.005 0.000 0.245 201 I C 2.030 178.051 176.117 -0.159 0.000 1.104 201 I CA 1.094 62.282 61.300 -0.187 0.000 1.397 201 I CB -0.345 37.610 38.000 -0.075 0.000 1.072 201 I HN 0.316 nan 8.210 nan 0.000 0.417 202 N N 1.467 120.172 118.700 0.008 0.000 2.084 202 N HA -0.172 4.570 4.740 0.005 0.000 0.190 202 N C 1.847 177.393 175.510 0.061 0.000 1.030 202 N CA 1.851 54.958 53.050 0.094 0.000 0.849 202 N CB -0.123 38.410 38.487 0.075 0.000 1.012 202 N HN 0.295 nan 8.380 nan 0.000 0.423 203 A N -0.920 121.906 122.820 0.011 0.000 1.972 203 A HA -0.104 4.219 4.320 0.005 0.000 0.219 203 A C 2.244 179.823 177.584 -0.008 0.000 1.169 203 A CA 1.989 54.034 52.037 0.013 0.000 0.635 203 A CB -1.083 17.919 19.000 0.003 0.000 0.810 203 A HN 0.441 nan 8.150 nan 0.000 0.446 204 T N -0.600 113.887 114.554 -0.113 0.000 2.777 204 T HA -0.061 4.292 4.350 0.005 0.000 0.266 204 T C 1.356 176.002 174.700 -0.090 0.000 1.040 204 T CA 1.446 63.436 62.100 -0.183 0.000 1.141 204 T CB -0.369 68.248 68.868 -0.417 0.000 0.868 204 T HN 0.429 nan 8.240 nan 0.000 0.444 205 F N 1.883 121.886 119.950 0.088 0.000 2.456 205 F HA 0.142 4.673 4.527 0.006 0.000 0.298 205 F C 2.223 178.118 175.800 0.159 0.000 1.104 205 F CA -0.177 57.886 58.000 0.105 0.000 1.435 205 F CB -0.707 38.293 39.000 0.001 0.000 1.078 205 F HN 0.093 nan 8.300 nan 0.000 0.546 206 N N 0.300 119.153 118.700 0.254 0.000 2.106 206 N HA -0.108 4.635 4.740 0.005 0.000 0.188 206 N C 2.010 177.623 175.510 0.171 0.000 1.029 206 N CA 0.832 53.991 53.050 0.181 0.000 0.848 206 N CB -0.242 38.312 38.487 0.111 0.000 1.007 206 N HN 0.071 nan 8.380 nan 0.000 0.423 207 R N 0.293 120.881 120.500 0.146 0.000 2.152 207 R HA -0.091 4.252 4.340 0.005 0.000 0.232 207 R C 1.944 178.345 176.300 0.168 0.000 1.117 207 R CA 0.513 56.677 56.100 0.107 0.000 0.981 207 R CB -1.072 29.271 30.300 0.073 0.000 0.870 207 R HN 0.446 nan 8.270 nan 0.000 0.451 208 Y N 1.804 122.213 120.300 0.182 0.000 2.181 208 Y HA -0.259 4.294 4.550 0.004 0.000 0.288 208 Y C 2.643 178.716 175.900 0.289 0.000 1.146 208 Y CA 2.126 60.420 58.100 0.324 0.000 1.164 208 Y CB -0.194 38.505 38.460 0.399 0.000 0.982 208 Y HN 0.131 nan 8.280 nan 0.000 0.515 209 Q N -0.091 119.956 119.800 0.412 0.000 2.119 209 Q HA -0.178 4.165 4.340 0.005 0.000 0.201 209 Q C 1.470 177.519 176.000 0.081 0.000 0.972 209 Q CA 1.953 57.910 55.803 0.257 0.000 0.847 209 Q CB -0.077 28.801 28.738 0.233 0.000 0.903 209 Q HN 0.466 nan 8.270 nan 0.000 0.433 210 D N 0.803 121.227 120.400 0.040 0.000 2.091 210 D HA -0.134 4.509 4.640 0.005 0.000 0.199 210 D C 1.383 177.591 176.300 -0.153 0.000 0.980 210 D CA 1.213 55.192 54.000 -0.034 0.000 0.831 210 D CB -0.322 40.466 40.800 -0.020 0.000 0.987 210 D HN 0.335 nan 8.370 nan 0.000 0.460 211 D N -0.059 120.173 120.400 -0.279 0.000 2.264 211 D HA -0.101 4.542 4.640 0.005 0.000 0.208 211 D C 1.081 176.791 176.300 -0.984 0.000 0.966 211 D CA 0.938 54.570 54.000 -0.614 0.000 0.864 211 D CB 0.037 40.395 40.800 -0.736 0.000 0.933 211 D HN 0.486 nan 8.370 nan 0.000 0.499 212 H N -1.964 116.972 119.070 -0.225 0.000 3.078 212 H HA 0.300 4.859 4.556 0.005 0.000 0.263 212 H C 1.698 176.961 175.328 -0.109 0.000 1.177 212 H CA 0.568 56.459 56.048 -0.262 0.000 1.128 212 H CB 1.495 30.952 29.762 -0.509 0.000 1.623 212 H HN 0.163 nan 8.280 nan 0.000 0.592 213 G N 2.176 110.966 108.800 -0.017 0.000 2.990 213 G HA2 -0.331 3.632 3.960 0.005 0.000 0.225 213 G HA3 -0.331 3.632 3.960 0.005 0.000 0.225 213 G C 0.554 175.501 174.900 0.077 0.000 1.304 213 G CA 0.517 45.634 45.100 0.028 0.000 0.816 213 G HN 0.547 nan 8.290 nan 0.000 0.528 214 E N 1.631 121.905 120.200 0.123 0.000 2.283 214 E HA 0.656 5.009 4.350 0.005 0.000 0.271 214 E C -0.007 176.750 176.600 0.262 0.000 1.031 214 E CA -0.563 55.934 56.400 0.162 0.000 0.868 214 E CB 1.592 31.388 29.700 0.159 0.000 1.094 214 E HN 0.496 nan 8.360 nan 0.000 0.401 215 E N 1.382 121.705 120.200 0.204 0.000 2.390 215 E HA -0.003 4.350 4.350 0.005 0.000 0.261 215 E C 0.721 177.432 176.600 0.185 0.000 1.076 215 E CA -0.400 56.120 56.400 0.199 0.000 0.905 215 E CB 0.851 30.601 29.700 0.083 0.000 0.984 215 E HN 0.664 nan 8.360 nan 0.000 0.427 216 I N 4.021 124.587 120.570 -0.006 0.000 2.127 216 I HA -0.310 3.863 4.170 0.005 0.000 0.241 216 I C 1.808 177.772 176.117 -0.255 0.000 1.075 216 I CA 1.671 62.735 61.300 -0.395 0.000 1.334 216 I CB -0.177 37.297 38.000 -0.878 0.000 1.040 216 I HN 0.687 nan 8.210 nan 0.000 0.405 217 L N -0.008 121.078 121.223 -0.229 0.000 2.042 217 L HA -0.255 4.088 4.340 0.005 0.000 0.210 217 L C 2.532 179.353 176.870 -0.082 0.000 1.076 217 L CA 1.657 56.397 54.840 -0.167 0.000 0.749 217 L CB -0.840 41.133 42.059 -0.144 0.000 0.893 217 L HN 0.196 nan 8.230 nan 0.000 0.432 218 K N -0.295 120.086 120.400 -0.031 0.000 2.063 218 K HA -0.152 4.171 4.320 0.005 0.000 0.208 218 K C 2.301 178.918 176.600 0.027 0.000 1.048 218 K CA 1.651 57.943 56.287 0.009 0.000 0.928 218 K CB -0.273 32.252 32.500 0.041 0.000 0.713 218 K HN 0.148 nan 8.250 nan 0.000 0.442 219 S N 1.481 117.215 115.700 0.057 0.000 2.365 219 S HA -0.109 4.364 4.470 0.005 0.000 0.225 219 S C 1.791 176.420 174.600 0.048 0.000 1.039 219 S CA 1.204 59.455 58.200 0.086 0.000 1.033 219 S CB -0.220 63.078 63.200 0.164 0.000 0.887 219 S HN 0.220 nan 8.310 nan 0.000 0.447 220 L N 1.008 122.228 121.223 -0.005 0.000 2.552 220 L HA 0.070 4.413 4.340 0.005 0.000 0.227 220 L C 2.063 178.905 176.870 -0.047 0.000 1.146 220 L CA 0.574 55.395 54.840 -0.031 0.000 0.858 220 L CB -0.435 41.544 42.059 -0.133 0.000 0.969 220 L HN 0.301 nan 8.230 nan 0.000 0.451 221 E N 0.385 120.570 120.200 -0.025 0.000 2.347 221 E HA -0.160 4.193 4.350 0.005 0.000 0.196 221 E C 1.534 178.135 176.600 0.000 0.000 1.008 221 E CA 0.555 56.941 56.400 -0.023 0.000 0.852 221 E CB 0.149 29.839 29.700 -0.016 0.000 0.783 221 E HN 0.550 nan 8.360 nan 0.000 0.505 222 E N 0.458 120.673 120.200 0.025 0.000 2.358 222 E HA 0.009 4.362 4.350 0.005 0.000 0.195 222 E C 1.009 177.644 176.600 0.058 0.000 1.010 222 E CA 0.017 56.441 56.400 0.039 0.000 0.856 222 E CB 0.236 29.965 29.700 0.047 0.000 0.795 222 E HN 0.083 nan 8.360 nan 0.000 0.504 223 G N 1.311 110.155 108.800 0.072 0.000 2.634 223 G HA2 -0.002 3.961 3.960 0.005 0.000 0.255 223 G HA3 -0.002 3.961 3.960 0.005 0.000 0.255 223 G C -0.560 174.370 174.900 0.050 0.000 1.205 223 G CA -0.573 44.593 45.100 0.110 0.000 0.884 223 G HN -0.023 nan 8.290 nan 0.000 0.549 224 D N -0.865 119.581 120.400 0.077 0.000 2.455 224 D HA 0.035 4.678 4.640 0.005 0.000 0.241 224 D C 0.960 177.271 176.300 0.017 0.000 1.138 224 D CA -0.079 53.952 54.000 0.051 0.000 0.877 224 D CB 0.718 41.564 40.800 0.077 0.000 1.187 224 D HN 0.229 nan 8.370 nan 0.000 0.451 225 D N 2.398 122.805 120.400 0.011 0.000 2.317 225 D HA -0.089 4.554 4.640 0.005 0.000 0.211 225 D C 0.407 176.711 176.300 0.007 0.000 0.966 225 D CA 0.651 54.649 54.000 -0.003 0.000 0.876 225 D CB 0.270 41.067 40.800 -0.005 0.000 0.927 225 D HN 0.515 nan 8.370 nan 0.000 0.519 226 D N 0.609 121.024 120.400 0.025 0.000 2.339 226 D HA -0.062 4.581 4.640 0.005 0.000 0.217 226 D C 0.453 176.793 176.300 0.065 0.000 1.050 226 D CA 0.170 54.191 54.000 0.035 0.000 0.856 226 D CB 0.198 41.018 40.800 0.034 0.000 0.922 226 D HN 0.085 nan 8.370 nan 0.000 0.518 227 D N 1.770 122.213 120.400 0.072 0.000 2.348 227 D HA -0.040 4.603 4.640 0.005 0.000 0.259 227 D C 1.177 177.559 176.300 0.137 0.000 1.296 227 D CA -0.113 53.960 54.000 0.121 0.000 0.931 227 D CB 0.709 41.574 40.800 0.109 0.000 1.067 227 D HN -0.216 nan 8.370 nan 0.000 0.503 228 K N 3.245 123.783 120.400 0.230 0.000 2.147 228 K HA -0.175 4.148 4.320 0.005 0.000 0.205 228 K C 1.667 178.526 176.600 0.432 0.000 1.049 228 K CA 0.628 57.086 56.287 0.285 0.000 0.936 228 K CB -0.377 32.293 32.500 0.283 0.000 0.722 228 K HN 0.470 nan 8.250 nan 0.000 0.446 229 F N 1.759 121.888 119.950 0.297 0.000 2.146 229 F HA -0.161 4.368 4.527 0.003 0.000 0.298 229 F C 2.098 177.886 175.800 -0.021 0.000 1.096 229 F CA 0.751 58.770 58.000 0.032 0.000 1.275 229 F CB -0.375 38.432 39.000 -0.322 0.000 1.008 229 F HN -0.076 nan 8.300 nan 0.000 0.480 230 L N 0.889 122.042 121.223 -0.116 0.000 2.042 230 L HA -0.098 4.245 4.340 0.005 0.000 0.210 230 L C 2.406 179.092 176.870 -0.308 0.000 1.076 230 L CA 2.172 56.778 54.840 -0.390 0.000 0.749 230 L CB -1.429 40.331 42.059 -0.498 0.000 0.893 230 L HN 0.148 nan 8.230 nan 0.000 0.432 231 A N -0.681 122.046 122.820 -0.155 0.000 1.940 231 A HA -0.208 4.115 4.320 0.005 0.000 0.219 231 A C 2.240 179.752 177.584 -0.120 0.000 1.176 231 A CA 1.967 53.942 52.037 -0.103 0.000 0.631 231 A CB -1.006 17.979 19.000 -0.025 0.000 0.814 231 A HN 0.517 nan 8.150 nan 0.000 0.446 232 L N -0.770 120.366 121.223 -0.146 0.000 2.027 232 L HA -0.074 4.269 4.340 0.005 0.000 0.206 232 L C 2.225 178.912 176.870 -0.304 0.000 1.074 232 L CA 2.087 56.827 54.840 -0.167 0.000 0.745 232 L CB -0.704 41.299 42.059 -0.093 0.000 0.898 232 L HN 0.337 nan 8.230 nan 0.000 0.433 233 L N -0.281 120.635 121.223 -0.512 0.000 2.042 233 L HA -0.199 4.144 4.340 0.005 0.000 0.210 233 L C 2.674 179.385 176.870 -0.266 0.000 1.076 233 L CA 1.704 56.295 54.840 -0.414 0.000 0.749 233 L CB -0.597 41.202 42.059 -0.434 0.000 0.893 233 L HN 0.251 nan 8.230 nan 0.000 0.432 234 R N -0.905 119.444 120.500 -0.252 0.000 2.082 234 R HA -0.142 4.201 4.340 0.005 0.000 0.234 234 R C 2.253 178.461 176.300 -0.154 0.000 1.136 234 R CA 1.851 57.833 56.100 -0.197 0.000 0.935 234 R CB -0.678 29.524 30.300 -0.162 0.000 0.842 234 R HN 0.401 nan 8.270 nan 0.000 0.430 235 S N -0.037 115.594 115.700 -0.116 0.000 2.399 235 S HA -0.131 4.342 4.470 0.005 0.000 0.231 235 S C 1.926 176.385 174.600 -0.234 0.000 1.022 235 S CA 1.750 59.892 58.200 -0.096 0.000 0.983 235 S CB -0.289 62.900 63.200 -0.019 0.000 0.803 235 S HN 0.403 nan 8.310 nan 0.000 0.480 236 T N 2.686 117.115 114.554 -0.209 0.000 2.708 236 T HA 0.026 4.378 4.350 0.005 0.000 0.266 236 T C 1.751 176.361 174.700 -0.150 0.000 1.037 236 T CA 1.125 63.113 62.100 -0.187 0.000 1.146 236 T CB -0.419 68.365 68.868 -0.140 0.000 0.865 236 T HN 0.325 nan 8.240 nan 0.000 0.435 237 I N 0.989 121.467 120.570 -0.154 0.000 2.226 237 I HA -0.219 3.954 4.170 0.005 0.000 0.245 237 I C 2.851 178.875 176.117 -0.155 0.000 1.100 237 I CA 1.337 62.538 61.300 -0.166 0.000 1.374 237 I CB -0.416 37.382 38.000 -0.336 0.000 1.057 237 I HN 0.319 nan 8.210 nan 0.000 0.413 238 Q N -0.175 119.531 119.800 -0.157 0.000 2.020 238 Q HA -0.213 4.130 4.340 0.005 0.000 0.202 238 Q C 2.532 178.461 176.000 -0.118 0.000 0.982 238 Q CA 1.904 57.639 55.803 -0.112 0.000 0.838 238 Q CB -0.296 28.407 28.738 -0.059 0.000 0.899 238 Q HN 0.568 nan 8.270 nan 0.000 0.423 239 C N 0.464 119.636 119.300 -0.214 0.000 2.419 239 C HA -0.080 4.383 4.460 0.005 0.000 0.281 239 C C 2.451 177.364 174.990 -0.129 0.000 1.336 239 C CA 0.528 59.390 59.018 -0.261 0.000 1.770 239 C CB -0.893 26.574 27.740 -0.456 0.000 1.929 239 C HN 0.436 nan 8.230 nan 0.000 0.509 240 L N -0.296 120.877 121.223 -0.084 0.000 2.341 240 L HA -0.025 4.318 4.340 0.005 0.000 0.214 240 L C 2.436 179.317 176.870 0.017 0.000 1.115 240 L CA 1.051 55.880 54.840 -0.019 0.000 0.820 240 L CB -0.549 41.522 42.059 0.020 0.000 0.944 240 L HN 0.356 nan 8.230 nan 0.000 0.452 241 T N -1.395 113.165 114.554 0.011 0.000 3.115 241 T HA 0.136 4.489 4.350 0.005 0.000 0.235 241 T C 0.849 175.563 174.700 0.023 0.000 0.999 241 T CA 0.350 62.471 62.100 0.035 0.000 1.276 241 T CB 0.195 69.074 68.868 0.019 0.000 0.967 241 T HN 0.052 nan 8.240 nan 0.000 0.420 242 R N 1.500 122.004 120.500 0.007 0.000 2.494 242 R HA 0.258 4.601 4.340 0.005 0.000 0.284 242 R C -2.340 173.977 176.300 0.029 0.000 1.525 242 R CA -1.690 54.427 56.100 0.027 0.000 1.460 242 R CB 1.553 31.869 30.300 0.027 0.000 1.134 242 R HN 0.227 nan 8.270 nan 0.000 0.592 243 P HA -0.286 nan 4.420 nan 0.000 0.216 243 P C 1.261 178.640 177.300 0.132 0.000 1.157 243 P CA 1.359 64.468 63.100 0.014 0.000 0.880 243 P CB 0.236 32.007 31.700 0.118 0.000 0.791 244 E N 0.393 120.731 120.200 0.231 0.000 2.147 244 E HA -0.217 4.136 4.350 0.005 0.000 0.199 244 E C 1.985 178.695 176.600 0.183 0.000 1.005 244 E CA 1.406 57.964 56.400 0.264 0.000 0.810 244 E CB -1.527 28.278 29.700 0.175 0.000 0.736 244 E HN 0.284 nan 8.360 nan 0.000 0.460 245 L N -0.239 121.047 121.223 0.106 0.000 2.042 245 L HA -0.190 4.153 4.340 0.005 0.000 0.210 245 L C 2.849 179.753 176.870 0.056 0.000 1.076 245 L CA 1.887 56.764 54.840 0.063 0.000 0.749 245 L CB -0.723 41.353 42.059 0.030 0.000 0.893 245 L HN 0.139 nan 8.230 nan 0.000 0.432 246 Y N 0.078 120.320 120.300 -0.098 0.000 2.163 246 Y HA -0.236 4.316 4.550 0.004 0.000 0.288 246 Y C 2.308 178.157 175.900 -0.086 0.000 1.136 246 Y CA 1.315 59.313 58.100 -0.170 0.000 1.147 246 Y CB -0.346 37.898 38.460 -0.360 0.000 0.987 246 Y HN -0.068 nan 8.280 nan 0.000 0.509 247 F N -0.532 119.425 119.950 0.012 0.000 2.171 247 F HA -0.184 4.346 4.527 0.005 0.000 0.300 247 F C 2.504 178.259 175.800 -0.075 0.000 1.090 247 F CA 1.331 59.284 58.000 -0.078 0.000 1.293 247 F CB -1.230 37.821 39.000 0.084 0.000 1.013 247 F HN -0.059 nan 8.300 nan 0.000 0.486 248 V N 0.000 120.027 119.914 0.189 0.000 2.343 248 V HA -0.274 3.849 4.120 0.005 0.000 0.247 248 V C 2.115 178.270 176.094 0.101 0.000 1.051 248 V CA 2.089 64.502 62.300 0.189 0.000 1.036 248 V CB -0.463 31.448 31.823 0.145 0.000 0.654 248 V HN 0.261 nan 8.190 nan 0.000 0.451 249 D N -0.262 120.130 120.400 -0.014 0.000 2.144 249 D HA -0.127 4.516 4.640 0.005 0.000 0.199 249 D C 2.135 178.387 176.300 -0.080 0.000 0.984 249 D CA 1.351 55.316 54.000 -0.058 0.000 0.834 249 D CB -0.028 40.714 40.800 -0.097 0.000 0.955 249 D HN 0.337 nan 8.370 nan 0.000 0.465 250 V N 1.182 120.990 119.914 -0.177 0.000 2.453 250 V HA -0.172 3.951 4.120 0.005 0.000 0.247 250 V C 2.638 178.715 176.094 -0.029 0.000 1.048 250 V CA 0.861 63.065 62.300 -0.160 0.000 1.049 250 V CB -0.300 31.338 31.823 -0.309 0.000 0.672 250 V HN 0.174 nan 8.190 nan 0.000 0.457 251 L N -0.187 121.054 121.223 0.030 0.000 2.046 251 L HA -0.188 4.155 4.340 0.005 0.000 0.208 251 L C 2.746 179.694 176.870 0.130 0.000 1.077 251 L CA 1.694 56.564 54.840 0.050 0.000 0.747 251 L CB -0.567 41.505 42.059 0.021 0.000 0.896 251 L HN 0.304 nan 8.230 nan 0.000 0.432 252 R N 0.449 121.077 120.500 0.214 0.000 2.094 252 R HA -0.167 4.176 4.340 0.005 0.000 0.239 252 R C 2.251 178.603 176.300 0.087 0.000 1.137 252 R CA 2.402 58.616 56.100 0.190 0.000 0.943 252 R CB -0.846 29.498 30.300 0.073 0.000 0.850 252 R HN 0.164 nan 8.270 nan 0.000 0.433 253 S N 0.157 115.879 115.700 0.036 0.000 2.419 253 S HA -0.034 4.439 4.470 0.005 0.000 0.233 253 S C 1.893 176.504 174.600 0.018 0.000 1.016 253 S CA 0.912 59.120 58.200 0.014 0.000 0.974 253 S CB -0.333 62.861 63.200 -0.010 0.000 0.786 253 S HN 0.579 nan 8.310 nan 0.000 0.492 254 A N 1.812 124.646 122.820 0.022 0.000 1.841 254 A HA 0.025 4.348 4.320 0.005 0.000 0.214 254 A C 2.051 179.652 177.584 0.027 0.000 1.195 254 A CA 1.071 53.120 52.037 0.021 0.000 0.611 254 A CB -0.723 18.288 19.000 0.018 0.000 0.835 254 A HN 0.451 nan 8.150 nan 0.000 0.443 255 I N 0.001 120.591 120.570 0.033 0.000 2.286 255 I HA -0.239 3.934 4.170 0.005 0.000 0.248 255 I C 1.148 177.290 176.117 0.041 0.000 1.115 255 I CA 1.346 62.667 61.300 0.035 0.000 1.392 255 I CB -0.448 37.580 38.000 0.046 0.000 1.065 255 I HN 0.273 nan 8.210 nan 0.000 0.418 256 N N 1.580 120.308 118.700 0.046 0.000 2.434 256 N HA -0.035 4.708 4.740 0.005 0.000 0.196 256 N C -0.052 175.469 175.510 0.019 0.000 1.183 256 N CA 0.098 53.167 53.050 0.032 0.000 0.849 256 N CB -0.257 38.247 38.487 0.029 0.000 0.992 256 N HN 0.282 nan 8.380 nan 0.000 0.460 257 K N -2.068 118.343 120.400 0.019 0.000 3.100 257 K HA -0.260 4.063 4.320 0.005 0.000 0.261 257 K C -0.292 176.310 176.600 0.004 0.000 0.920 257 K CA 1.241 57.534 56.287 0.011 0.000 0.683 257 K CB -2.652 29.853 32.500 0.010 0.000 1.349 257 K HN 0.083 nan 8.250 nan 0.000 0.473 258 T N -0.746 113.810 114.554 0.003 0.000 3.015 258 T HA 0.130 4.483 4.350 0.005 0.000 0.250 258 T C 1.184 175.878 174.700 -0.009 0.000 1.057 258 T CA 0.353 62.451 62.100 -0.004 0.000 1.066 258 T CB 0.468 69.334 68.868 -0.003 0.000 0.959 258 T HN 0.610 nan 8.240 nan 0.000 0.488 259 G N 0.762 109.557 108.800 -0.008 0.000 2.606 259 G HA2 0.356 4.319 3.960 0.005 0.000 0.252 259 G HA3 0.356 4.319 3.960 0.005 0.000 0.252 259 G C 0.357 175.246 174.900 -0.018 0.000 1.206 259 G CA -0.206 44.886 45.100 -0.014 0.000 0.861 259 G HN 0.201 nan 8.290 nan 0.000 0.561 260 T N -0.399 114.139 114.554 -0.026 0.000 3.044 260 T HA 0.116 4.469 4.350 0.005 0.000 0.260 260 T C 0.159 174.840 174.700 -0.032 0.000 1.019 260 T CA -0.067 62.013 62.100 -0.034 0.000 0.921 260 T CB 0.229 69.066 68.868 -0.050 0.000 1.053 260 T HN 0.460 nan 8.240 nan 0.000 0.533 261 D N 2.842 123.231 120.400 -0.018 0.000 2.441 261 D HA 0.193 4.835 4.640 0.005 0.000 0.221 261 D C -0.194 176.110 176.300 0.007 0.000 1.156 261 D CA -0.305 53.694 54.000 -0.002 0.000 0.896 261 D CB 0.597 41.404 40.800 0.012 0.000 1.028 261 D HN 0.148 nan 8.370 nan 0.000 0.509 262 E N 1.265 121.466 120.200 0.002 0.000 2.316 262 E HA 0.429 4.782 4.350 0.005 0.000 0.275 262 E C 1.220 177.831 176.600 0.018 0.000 1.029 262 E CA 0.621 57.023 56.400 0.003 0.000 0.871 262 E CB 0.545 30.239 29.700 -0.009 0.000 1.022 262 E HN 0.566 nan 8.360 nan 0.000 0.418 263 G N 2.997 111.808 108.800 0.019 0.000 2.179 263 G HA2 -0.371 3.592 3.960 0.005 0.000 0.260 263 G HA3 -0.371 3.592 3.960 0.005 0.000 0.260 263 G C 1.098 176.033 174.900 0.058 0.000 0.977 263 G CA 0.692 45.812 45.100 0.033 0.000 0.641 263 G HN 0.827 nan 8.290 nan 0.000 0.533 264 A N -0.176 122.676 122.820 0.054 0.000 1.892 264 A HA 0.108 4.431 4.320 0.005 0.000 0.218 264 A C 2.407 180.025 177.584 0.058 0.000 1.188 264 A CA 2.442 54.518 52.037 0.064 0.000 0.631 264 A CB -0.348 18.680 19.000 0.047 0.000 0.822 264 A HN 1.372 nan 8.150 nan 0.000 0.447 265 L N -0.265 120.990 121.223 0.054 0.000 1.989 265 L HA -0.134 4.209 4.340 0.005 0.000 0.211 265 L C 2.496 179.398 176.870 0.052 0.000 1.071 265 L CA 2.938 57.802 54.840 0.040 0.000 0.749 265 L CB -1.144 40.954 42.059 0.065 0.000 0.890 265 L HN 0.390 nan 8.230 nan 0.000 0.431 266 T N -0.256 114.372 114.554 0.123 0.000 2.821 266 T HA -0.181 4.172 4.350 0.005 0.000 0.267 266 T C 1.998 176.745 174.700 0.078 0.000 1.046 266 T CA 1.417 63.597 62.100 0.134 0.000 1.139 266 T CB -0.282 68.694 68.868 0.180 0.000 0.871 266 T HN 0.344 nan 8.240 nan 0.000 0.454 267 R N 0.726 121.271 120.500 0.075 0.000 2.073 267 R HA -0.081 4.261 4.340 0.005 0.000 0.234 267 R C 2.204 178.527 176.300 0.039 0.000 1.134 267 R CA 1.301 57.447 56.100 0.077 0.000 0.952 267 R CB -0.323 30.038 30.300 0.102 0.000 0.850 267 R HN 0.269 nan 8.270 nan 0.000 0.433 268 I N 0.816 121.388 120.570 0.004 0.000 2.179 268 I HA -0.208 3.965 4.170 0.005 0.000 0.242 268 I C 2.562 178.590 176.117 -0.149 0.000 1.088 268 I CA 0.966 62.195 61.300 -0.118 0.000 1.357 268 I CB -1.268 36.666 38.000 -0.110 0.000 1.051 268 I HN 0.037 nan 8.210 nan 0.000 0.409 269 V N 1.392 121.246 119.914 -0.101 0.000 2.261 269 V HA -0.285 3.838 4.120 0.005 0.000 0.246 269 V C 2.805 178.864 176.094 -0.058 0.000 1.047 269 V CA 2.618 64.848 62.300 -0.117 0.000 1.015 269 V CB -1.347 30.389 31.823 -0.144 0.000 0.642 269 V HN 0.601 nan 8.190 nan 0.000 0.446 270 T N -1.126 113.439 114.554 0.017 0.000 2.746 270 T HA -0.210 4.143 4.350 0.005 0.000 0.267 270 T C 1.831 176.664 174.700 0.221 0.000 1.039 270 T CA 2.045 64.258 62.100 0.188 0.000 1.142 270 T CB -0.891 68.116 68.868 0.232 0.000 0.866 270 T HN 0.631 nan 8.240 nan 0.000 0.444 271 T N -0.424 114.185 114.554 0.093 0.000 3.023 271 T HA 0.125 4.478 4.350 0.005 0.000 0.266 271 T C 1.913 176.622 174.700 0.014 0.000 1.093 271 T CA 0.107 62.245 62.100 0.064 0.000 1.129 271 T CB -0.087 68.812 68.868 0.051 0.000 0.899 271 T HN 0.256 nan 8.240 nan 0.000 0.491 272 R N 0.441 120.907 120.500 -0.057 0.000 2.373 272 R HA 0.550 4.893 4.340 0.005 0.000 0.221 272 R C 2.586 178.876 176.300 -0.016 0.000 0.893 272 R CA 0.669 56.711 56.100 -0.098 0.000 1.049 272 R CB -0.998 29.114 30.300 -0.313 0.000 1.119 272 R HN 0.475 nan 8.270 nan 0.000 0.535 273 A N 1.929 124.774 122.820 0.042 0.000 1.903 273 A HA -0.212 4.111 4.320 0.005 0.000 0.219 273 A C 1.552 179.209 177.584 0.121 0.000 1.191 273 A CA 1.676 53.754 52.037 0.068 0.000 0.638 273 A CB -0.302 18.745 19.000 0.079 0.000 0.823 273 A HN 0.343 nan 8.150 nan 0.000 0.451 274 E N -1.346 118.959 120.200 0.176 0.000 2.445 274 E HA 0.272 4.625 4.350 0.005 0.000 0.189 274 E C 0.893 177.535 176.600 0.070 0.000 1.069 274 E CA -0.066 56.410 56.400 0.127 0.000 0.871 274 E CB 0.097 29.860 29.700 0.106 0.000 0.991 274 E HN 0.737 nan 8.360 nan 0.000 0.481 275 I N 0.264 120.866 120.570 0.054 0.000 4.021 275 I HA 0.004 4.177 4.170 0.005 0.000 0.245 275 I C 0.563 176.702 176.117 0.037 0.000 1.093 275 I CA 0.094 61.419 61.300 0.041 0.000 1.702 275 I CB 0.584 38.609 38.000 0.040 0.000 1.597 275 I HN 0.001 nan 8.210 nan 0.000 0.443 276 D N 0.323 120.738 120.400 0.025 0.000 2.636 276 D HA 0.049 4.692 4.640 0.005 0.000 0.270 276 D C 1.328 177.635 176.300 0.011 0.000 1.430 276 D CA -0.206 53.815 54.000 0.034 0.000 0.796 276 D CB -0.143 40.700 40.800 0.072 0.000 1.117 276 D HN 0.087 nan 8.370 nan 0.000 0.480 277 L N 1.170 122.380 121.223 -0.022 0.000 2.079 277 L HA -0.066 4.277 4.340 0.005 0.000 0.210 277 L C 2.197 179.059 176.870 -0.013 0.000 1.081 277 L CA 1.851 56.662 54.840 -0.048 0.000 0.752 277 L CB -0.451 41.569 42.059 -0.066 0.000 0.896 277 L HN 0.056 nan 8.230 nan 0.000 0.433 278 K N -1.235 119.168 120.400 0.004 0.000 2.032 278 K HA -0.160 4.163 4.320 0.005 0.000 0.209 278 K C 1.841 178.459 176.600 0.031 0.000 1.048 278 K CA 1.956 58.252 56.287 0.015 0.000 0.927 278 K CB -0.107 32.404 32.500 0.020 0.000 0.712 278 K HN 0.295 nan 8.250 nan 0.000 0.441 279 V N 1.366 121.305 119.914 0.042 0.000 2.548 279 V HA -0.207 3.916 4.120 0.005 0.000 0.249 279 V C 2.178 178.317 176.094 0.075 0.000 1.055 279 V CA 1.462 63.796 62.300 0.057 0.000 1.065 279 V CB -0.345 31.516 31.823 0.064 0.000 0.681 279 V HN 0.321 nan 8.190 nan 0.000 0.462 280 I N 0.926 121.541 120.570 0.076 0.000 2.226 280 I HA -0.151 4.022 4.170 0.005 0.000 0.245 280 I C 2.617 178.799 176.117 0.109 0.000 1.100 280 I CA 1.693 63.055 61.300 0.104 0.000 1.374 280 I CB -0.945 37.092 38.000 0.061 0.000 1.057 280 I HN 0.404 nan 8.210 nan 0.000 0.413 281 G N 0.455 109.294 108.800 0.064 0.000 2.459 281 G HA2 -0.256 3.707 3.960 0.005 0.000 0.217 281 G HA3 -0.256 3.707 3.960 0.005 0.000 0.217 281 G C 1.497 176.466 174.900 0.115 0.000 1.183 281 G CA 0.719 45.864 45.100 0.076 0.000 0.776 281 G HN 0.372 nan 8.290 nan 0.000 0.552 282 E N 0.065 120.311 120.200 0.077 0.000 2.097 282 E HA -0.143 4.210 4.350 0.005 0.000 0.196 282 E C 2.544 179.186 176.600 0.070 0.000 1.000 282 E CA 1.198 57.637 56.400 0.065 0.000 0.804 282 E CB 0.022 29.750 29.700 0.048 0.000 0.740 282 E HN 0.299 nan 8.360 nan 0.000 0.454 283 E N -0.272 119.979 120.200 0.085 0.000 2.107 283 E HA -0.160 4.193 4.350 0.005 0.000 0.191 283 E C 1.780 178.418 176.600 0.064 0.000 0.982 283 E CA 0.684 57.126 56.400 0.070 0.000 0.809 283 E CB -0.286 29.464 29.700 0.084 0.000 0.756 283 E HN 0.380 nan 8.360 nan 0.000 0.459 284 Y N 1.841 122.149 120.300 0.013 0.000 2.181 284 Y HA -0.210 4.343 4.550 0.005 0.000 0.288 284 Y C 2.509 178.408 175.900 -0.001 0.000 1.146 284 Y CA 1.854 59.956 58.100 0.004 0.000 1.164 284 Y CB 0.054 38.513 38.460 -0.002 0.000 0.982 284 Y HN 0.001 nan 8.280 nan 0.000 0.515 285 Q N 0.663 120.525 119.800 0.104 0.000 2.084 285 Q HA -0.248 4.095 4.340 0.005 0.000 0.202 285 Q C 2.505 178.481 176.000 -0.041 0.000 0.978 285 Q CA 1.855 57.682 55.803 0.040 0.000 0.844 285 Q CB -0.356 28.424 28.738 0.069 0.000 0.898 285 Q HN 0.519 nan 8.270 nan 0.000 0.426 286 R N 0.113 120.595 120.500 -0.031 0.000 2.081 286 R HA -0.151 4.192 4.340 0.005 0.000 0.235 286 R C 2.115 178.366 176.300 -0.081 0.000 1.131 286 R CA 1.563 57.639 56.100 -0.041 0.000 0.960 286 R CB -0.124 30.165 30.300 -0.019 0.000 0.856 286 R HN -0.030 nan 8.270 nan 0.000 0.436 287 R N 0.332 120.756 120.500 -0.127 0.000 2.236 287 R HA 0.052 4.395 4.340 0.005 0.000 0.208 287 R C 0.718 176.882 176.300 -0.226 0.000 1.036 287 R CA 1.347 57.349 56.100 -0.164 0.000 1.001 287 R CB 0.085 30.279 30.300 -0.177 0.000 0.896 287 R HN 0.348 nan 8.270 nan 0.000 0.464 288 N N -1.638 116.889 118.700 -0.289 0.000 2.145 288 N HA 0.090 4.833 4.740 0.005 0.000 0.219 288 N C -0.364 175.064 175.510 -0.136 0.000 1.266 288 N CA 0.704 53.593 53.050 -0.269 0.000 0.902 288 N CB 1.209 39.398 38.487 -0.498 0.000 1.078 288 N HN 0.007 nan 8.380 nan 0.000 0.513 289 S N 0.205 115.846 115.700 -0.097 0.000 2.450 289 S HA -0.186 4.287 4.470 0.005 0.000 0.248 289 S C 0.268 174.860 174.600 -0.013 0.000 1.240 289 S CA 0.883 59.057 58.200 -0.043 0.000 1.532 289 S CB -1.014 62.164 63.200 -0.037 0.000 1.941 289 S HN 0.337 nan 8.310 nan 0.000 0.623 290 I N 2.858 123.427 120.570 -0.002 0.000 2.377 290 I HA 0.348 4.521 4.170 0.005 0.000 0.293 290 I C -2.473 173.721 176.117 0.129 0.000 0.987 290 I CA -2.461 58.871 61.300 0.053 0.000 1.185 290 I CB 1.717 39.757 38.000 0.067 0.000 1.341 290 I HN -0.103 nan 8.210 nan 0.000 0.455 291 P HA -0.024 nan 4.420 nan 0.000 0.269 291 P C 0.515 177.897 177.300 0.137 0.000 1.209 291 P CA -0.316 62.853 63.100 0.116 0.000 0.776 291 P CB 0.697 32.426 31.700 0.049 0.000 0.876 292 L N 3.812 125.091 121.223 0.094 0.000 2.012 292 L HA -0.215 4.128 4.340 0.005 0.000 0.210 292 L C 2.031 178.801 176.870 -0.167 0.000 1.073 292 L CA 1.940 56.662 54.840 -0.196 0.000 0.748 292 L CB -1.286 40.562 42.059 -0.351 0.000 0.891 292 L HN 0.446 nan 8.230 nan 0.000 0.431 293 E N -0.626 119.512 120.200 -0.103 0.000 2.160 293 E HA -0.290 4.063 4.350 0.005 0.000 0.195 293 E C 1.941 178.497 176.600 -0.073 0.000 0.991 293 E CA 1.351 57.691 56.400 -0.100 0.000 0.810 293 E CB -0.399 29.256 29.700 -0.075 0.000 0.742 293 E HN 0.368 nan 8.360 nan 0.000 0.466 294 K N 1.120 121.499 120.400 -0.035 0.000 2.103 294 K HA 0.136 4.459 4.320 0.005 0.000 0.204 294 K C 2.126 178.719 176.600 -0.012 0.000 1.052 294 K CA 1.456 57.734 56.287 -0.016 0.000 0.945 294 K CB -0.622 31.884 32.500 0.010 0.000 0.722 294 K HN 0.239 nan 8.250 nan 0.000 0.443 295 A N 0.367 123.188 122.820 0.002 0.000 1.969 295 A HA -0.093 4.230 4.320 0.005 0.000 0.218 295 A C 2.111 179.671 177.584 -0.039 0.000 1.169 295 A CA 1.257 53.304 52.037 0.016 0.000 0.635 295 A CB -0.578 18.473 19.000 0.084 0.000 0.810 295 A HN 0.233 nan 8.150 nan 0.000 0.445 296 I N -0.131 120.382 120.570 -0.094 0.000 2.353 296 I HA -0.143 4.030 4.170 0.005 0.000 0.248 296 I C 2.300 178.362 176.117 -0.092 0.000 1.119 296 I CA 1.676 62.906 61.300 -0.117 0.000 1.417 296 I CB -0.138 37.752 38.000 -0.182 0.000 1.078 296 I HN 0.483 nan 8.210 nan 0.000 0.421 297 T N -2.129 112.378 114.554 -0.078 0.000 3.163 297 T HA 0.069 4.422 4.350 0.005 0.000 0.252 297 T C 1.553 176.232 174.700 -0.036 0.000 1.056 297 T CA -0.270 61.792 62.100 -0.062 0.000 0.947 297 T CB -0.041 68.788 68.868 -0.065 0.000 1.016 297 T HN 0.232 nan 8.240 nan 0.000 0.554 298 K N 1.491 121.876 120.400 -0.025 0.000 2.034 298 K HA -0.223 4.100 4.320 0.005 0.000 0.214 298 K C 1.083 177.678 176.600 -0.008 0.000 1.051 298 K CA 2.382 58.663 56.287 -0.010 0.000 0.931 298 K CB -0.103 32.397 32.500 0.001 0.000 0.715 298 K HN 0.362 nan 8.250 nan 0.000 0.446 299 D N -0.993 119.403 120.400 -0.007 0.000 2.525 299 D HA 0.052 4.695 4.640 0.005 0.000 0.248 299 D C 0.381 176.677 176.300 -0.007 0.000 1.000 299 D CA 0.560 54.557 54.000 -0.004 0.000 0.923 299 D CB 0.544 41.345 40.800 0.002 0.000 1.101 299 D HN 0.164 nan 8.370 nan 0.000 0.493 300 T N -0.114 114.436 114.554 -0.006 0.000 2.930 300 T HA 0.573 4.926 4.350 0.005 0.000 0.290 300 T C 0.003 174.689 174.700 -0.023 0.000 1.052 300 T CA -0.687 61.409 62.100 -0.007 0.000 1.017 300 T CB 2.854 71.729 68.868 0.013 0.000 1.137 300 T HN -0.146 nan 8.240 nan 0.000 0.511 301 R N 0.513 120.995 120.500 -0.031 0.000 2.533 301 R HA 0.381 4.724 4.340 0.005 0.000 0.268 301 R C 0.362 176.624 176.300 -0.063 0.000 1.303 301 R CA -0.305 55.763 56.100 -0.052 0.000 1.429 301 R CB -0.210 30.059 30.300 -0.051 0.000 1.361 301 R HN 0.858 nan 8.270 nan 0.000 0.745 302 G N -0.220 108.547 108.800 -0.054 0.000 2.508 302 G HA2 0.022 3.985 3.960 0.005 0.000 0.278 302 G HA3 0.022 3.985 3.960 0.005 0.000 0.278 302 G C 0.332 175.140 174.900 -0.153 0.000 1.389 302 G CA -0.295 44.754 45.100 -0.085 0.000 1.050 302 G HN 0.288 nan 8.290 nan 0.000 0.522 303 D N -1.226 119.003 120.400 -0.285 0.000 2.149 303 D HA -0.162 4.481 4.640 0.005 0.000 0.198 303 D C 1.807 177.874 176.300 -0.389 0.000 0.990 303 D CA 1.318 54.966 54.000 -0.586 0.000 0.839 303 D CB -0.144 39.903 40.800 -1.255 0.000 0.948 303 D HN 0.346 nan 8.370 nan 0.000 0.460 304 Y N 2.220 122.385 120.300 -0.225 0.000 2.070 304 Y HA -0.232 4.321 4.550 0.004 0.000 0.280 304 Y C 2.108 178.014 175.900 0.010 0.000 1.148 304 Y CA 1.812 59.955 58.100 0.071 0.000 1.125 304 Y CB -0.466 38.031 38.460 0.061 0.000 0.975 304 Y HN -0.171 nan 8.280 nan 0.000 0.492 305 E N 0.399 120.433 120.200 -0.277 0.000 2.118 305 E HA -0.175 4.178 4.350 0.005 0.000 0.195 305 E C 2.140 178.584 176.600 -0.261 0.000 0.992 305 E CA 1.682 57.856 56.400 -0.375 0.000 0.804 305 E CB -0.196 29.390 29.700 -0.191 0.000 0.741 305 E HN 0.466 nan 8.360 nan 0.000 0.458 306 K N -0.257 120.037 120.400 -0.177 0.000 2.026 306 K HA -0.157 4.166 4.320 0.005 0.000 0.208 306 K C 2.084 178.610 176.600 -0.122 0.000 1.048 306 K CA 1.543 57.748 56.287 -0.137 0.000 0.929 306 K CB -0.170 32.251 32.500 -0.132 0.000 0.713 306 K HN 0.089 nan 8.250 nan 0.000 0.439 307 M N 1.267 120.825 119.600 -0.070 0.000 2.086 307 M HA -0.136 4.347 4.480 0.005 0.000 0.261 307 M C 1.647 177.821 176.300 -0.209 0.000 1.067 307 M CA 1.635 56.908 55.300 -0.044 0.000 1.116 307 M CB -0.320 32.393 32.600 0.189 0.000 1.348 307 M HN 0.085 nan 8.290 nan 0.000 0.407 308 L N -0.463 120.599 121.223 -0.268 0.000 1.989 308 L HA -0.194 4.149 4.340 0.005 0.000 0.211 308 L C 2.489 179.201 176.870 -0.262 0.000 1.071 308 L CA 1.704 56.358 54.840 -0.311 0.000 0.749 308 L CB -1.518 40.298 42.059 -0.404 0.000 0.890 308 L HN 0.428 nan 8.230 nan 0.000 0.431 309 V N -2.292 117.489 119.914 -0.222 0.000 2.407 309 V HA -0.194 3.929 4.120 0.005 0.000 0.248 309 V C 2.600 178.607 176.094 -0.145 0.000 1.055 309 V CA 1.570 63.771 62.300 -0.166 0.000 1.049 309 V CB -1.281 30.464 31.823 -0.130 0.000 0.662 309 V HN 0.333 nan 8.190 nan 0.000 0.455 310 A N 0.633 123.358 122.820 -0.160 0.000 1.933 310 A HA 0.012 4.335 4.320 0.005 0.000 0.218 310 A C 2.243 179.687 177.584 -0.234 0.000 1.175 310 A CA 2.000 53.946 52.037 -0.151 0.000 0.628 310 A CB -0.645 18.245 19.000 -0.184 0.000 0.814 310 A HN 0.586 nan 8.150 nan 0.000 0.444 311 L N -0.961 120.059 121.223 -0.338 0.000 2.201 311 L HA -0.048 4.295 4.340 0.005 0.000 0.212 311 L C 2.042 178.767 176.870 -0.241 0.000 1.105 311 L CA 0.591 55.173 54.840 -0.429 0.000 0.775 311 L CB -0.289 41.406 42.059 -0.607 0.000 0.913 311 L HN 0.340 nan 8.230 nan 0.000 0.440 312 L N -0.435 120.677 121.223 -0.184 0.000 2.599 312 L HA 0.078 4.421 4.340 0.005 0.000 0.230 312 L C 1.482 178.312 176.870 -0.066 0.000 1.141 312 L CA 0.572 55.340 54.840 -0.119 0.000 0.877 312 L CB -0.287 41.697 42.059 -0.125 0.000 1.009 312 L HN 0.471 nan 8.230 nan 0.000 0.447 313 G N -0.129 108.641 108.800 -0.049 0.000 2.162 313 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 313 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 313 G C 0.214 175.118 174.900 0.007 0.000 0.976 313 G CA -0.036 45.070 45.100 0.011 0.000 0.655 313 G HN 0.355 nan 8.290 nan 0.000 0.533 314 E N 0.874 121.061 120.200 -0.022 0.000 3.170 314 E HA 0.203 4.556 4.350 0.005 0.000 0.212 314 E C 0.723 177.307 176.600 -0.027 0.000 1.143 314 E CA -0.532 55.854 56.400 -0.023 0.000 1.139 314 E CB 0.280 29.957 29.700 -0.038 0.000 1.346 314 E HN 0.387 nan 8.360 nan 0.000 0.432 315 D N 1.049 121.450 120.400 0.002 0.000 2.126 315 D HA -0.167 4.476 4.640 0.005 0.000 0.190 315 D C 0.253 176.543 176.300 -0.017 0.000 1.001 315 D CA 1.298 55.301 54.000 0.005 0.000 0.841 315 D CB 0.349 41.180 40.800 0.053 0.000 0.949 315 D HN 0.309 nan 8.370 nan 0.000 0.446 316 D N 0.793 121.185 120.400 -0.013 0.000 2.400 316 D HA 0.223 4.866 4.640 0.005 0.000 0.243 316 D C 0.409 176.693 176.300 -0.026 0.000 1.184 316 D CA -0.015 53.973 54.000 -0.019 0.000 0.853 316 D CB 0.200 40.992 40.800 -0.014 0.000 0.944 316 D HN 0.072 nan 8.370 nan 0.000 0.501 317 A N 0.000 122.799 122.820 -0.036 0.000 2.254 317 A HA 0.000 4.323 4.320 0.005 0.000 0.244 317 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 317 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486