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 1y8g_1_B DATA FIRST_RESID 48 DATA SEQUENCE PHIGNYRLLK TIGKGNFAKV KLARHILTGK EVAVKIIDKT QLNSSSLQKL DATA SEQUENCE FREVRIXKVL NHPNIVKLFE VIETEKTLYL VXEYASGGEV FDYLVAHGRX DATA SEQUENCE KEKEARAKFR QIVSAVQYCH QKFIVHRDLK AENLLLDADX NIKIAXXXXX DATA SEQUENCE XXXXXXXXLD AFCGAPPYAA PELFQGKKYD GPEVDVWSLG VILYTLVSGS DATA SEQUENCE LPFDGQNLKE LRERVLRGKY RIPFYXSTDC ENLLKKFLIL NPSKRGTLEQ DATA SEQUENCE IXKDRWXNVG HEDDELKPYV EPLPDYKDPR RTELXVSXGY TREEIQDSLV DATA SEQUENCE GQRYNEVXAT YLLLG 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.172 177.300 -0.213 0.000 1.155 48 P CA 0.000 63.011 63.100 -0.147 0.000 0.800 48 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 49 H N 0.521 119.597 119.070 0.010 0.000 2.486 49 H HA 0.417 4.973 4.556 0.001 0.000 0.287 49 H C 0.504 175.821 175.328 -0.018 0.000 1.010 49 H CA 0.462 56.516 56.048 0.011 0.000 1.324 49 H CB 0.576 30.358 29.762 0.033 0.000 1.446 49 H HN 0.274 nan 8.280 nan 0.000 0.537 50 I N -0.400 120.221 120.570 0.084 0.000 2.752 50 I HA 0.418 4.588 4.170 0.001 0.000 0.295 50 I C 0.949 177.078 176.117 0.020 0.000 1.219 50 I CA 0.018 61.277 61.300 -0.069 0.000 1.030 50 I CB 1.229 38.990 38.000 -0.399 0.000 1.259 50 I HN 0.390 nan 8.210 nan 0.000 0.423 51 G N 6.066 114.847 108.800 -0.032 0.000 2.700 51 G HA2 -0.407 3.553 3.960 0.001 0.000 0.350 51 G HA3 -0.407 3.553 3.960 0.001 0.000 0.350 51 G C 0.771 175.611 174.900 -0.099 0.000 1.250 51 G CA 0.981 46.074 45.100 -0.013 0.000 0.978 51 G HN 0.849 nan 8.290 nan 0.000 0.551 52 N N 0.314 118.838 118.700 -0.294 0.000 2.380 52 N HA 0.273 5.014 4.740 0.001 0.000 0.255 52 N C -1.039 174.092 175.510 -0.632 0.000 1.158 52 N CA -0.031 52.740 53.050 -0.465 0.000 0.878 52 N CB 0.259 38.453 38.487 -0.488 0.000 1.138 52 N HN 0.415 nan 8.380 nan 0.000 0.509 53 Y N 0.399 120.709 120.300 0.017 0.000 2.376 53 Y HA 0.362 4.912 4.550 0.001 0.000 0.340 53 Y C 0.225 176.168 175.900 0.073 0.000 0.965 53 Y CA -1.018 57.115 58.100 0.055 0.000 1.078 53 Y CB 1.209 39.718 38.460 0.082 0.000 1.193 53 Y HN -0.079 nan 8.280 nan 0.000 0.452 54 R N 3.718 124.349 120.500 0.219 0.000 2.221 54 R HA 0.500 4.841 4.340 0.001 0.000 0.327 54 R C -1.410 175.036 176.300 0.244 0.000 1.033 54 R CA -0.371 55.894 56.100 0.275 0.000 0.887 54 R CB 0.347 30.746 30.300 0.164 0.000 1.057 54 R HN 0.797 nan 8.270 nan 0.000 0.455 55 L N 6.836 128.192 121.223 0.222 0.000 2.361 55 L HA 0.102 4.443 4.340 0.001 0.000 0.278 55 L C 0.829 177.659 176.870 -0.067 0.000 1.113 55 L CA -0.194 54.627 54.840 -0.031 0.000 0.849 55 L CB 0.689 42.613 42.059 -0.226 0.000 1.155 55 L HN 0.750 nan 8.230 nan 0.000 0.452 56 L N 3.380 124.581 121.223 -0.036 0.000 2.292 56 L HA 0.168 4.508 4.340 0.001 0.000 0.196 56 L C 0.518 177.355 176.870 -0.055 0.000 1.246 56 L CA 0.377 55.197 54.840 -0.032 0.000 0.864 56 L CB -0.096 41.948 42.059 -0.025 0.000 1.044 56 L HN 0.589 nan 8.230 nan 0.000 0.504 57 K N -0.993 119.369 120.400 -0.063 0.000 2.340 57 K HA 0.448 4.768 4.320 0.001 0.000 0.244 57 K C -1.026 175.538 176.600 -0.060 0.000 0.973 57 K CA -0.689 55.565 56.287 -0.055 0.000 0.828 57 K CB 1.359 33.835 32.500 -0.040 0.000 1.226 57 K HN -0.158 nan 8.250 nan 0.000 0.437 58 T N 2.059 116.586 114.554 -0.044 0.000 2.737 58 T HA 0.171 4.521 4.350 0.001 0.000 0.296 58 T C 0.976 175.659 174.700 -0.028 0.000 0.922 58 T CA -0.576 61.503 62.100 -0.036 0.000 1.079 58 T CB -0.105 68.746 68.868 -0.027 0.000 0.892 58 T HN 0.709 nan 8.240 nan 0.000 0.514 59 I N 0.165 120.718 120.570 -0.028 0.000 4.018 59 I HA 0.544 4.715 4.170 0.001 0.000 0.337 59 I C 0.661 176.782 176.117 0.008 0.000 1.327 59 I CA -0.417 60.881 61.300 -0.003 0.000 1.100 59 I CB 0.332 38.334 38.000 0.005 0.000 1.025 59 I HN 0.590 nan 8.210 nan 0.000 0.396 60 G N 1.457 110.254 108.800 -0.006 0.000 2.755 60 G HA2 0.462 4.422 3.960 0.001 0.000 0.297 60 G HA3 0.462 4.422 3.960 0.001 0.000 0.297 60 G C -1.846 173.042 174.900 -0.020 0.000 1.441 60 G CA -0.541 44.553 45.100 -0.011 0.000 0.964 60 G HN -0.047 nan 8.290 nan 0.000 0.540 61 K N 0.040 120.422 120.400 -0.030 0.000 2.464 61 K HA 0.799 5.120 4.320 0.001 0.000 0.253 61 K C -0.361 176.205 176.600 -0.056 0.000 0.933 61 K CA -0.554 55.710 56.287 -0.037 0.000 0.801 61 K CB 2.510 34.988 32.500 -0.036 0.000 1.271 61 K HN 0.934 nan 8.250 nan 0.000 0.430 62 G N 0.819 109.579 108.800 -0.067 0.000 2.672 62 G HA2 0.207 4.167 3.960 0.001 0.000 0.292 62 G HA3 0.207 4.167 3.960 0.001 0.000 0.292 62 G C 0.350 175.156 174.900 -0.156 0.000 1.375 62 G CA -0.573 44.463 45.100 -0.106 0.000 0.890 62 G HN 0.610 nan 8.290 nan 0.000 0.476 63 N N -0.854 117.667 118.700 -0.298 0.000 2.060 63 N HA -0.141 4.599 4.740 0.001 0.000 0.195 63 N C 0.906 176.165 175.510 -0.417 0.000 1.028 63 N CA 1.704 54.433 53.050 -0.534 0.000 0.861 63 N CB -0.099 37.777 38.487 -1.019 0.000 1.029 63 N HN 0.388 nan 8.380 nan 0.000 0.428 64 F N -0.835 119.097 119.950 -0.030 0.000 2.767 64 F HA 0.473 5.000 4.527 0.000 0.000 0.323 64 F C 0.577 176.353 175.800 -0.041 0.000 1.091 64 F CA -0.571 57.409 58.000 -0.032 0.000 1.192 64 F CB 0.194 39.176 39.000 -0.031 0.000 1.056 64 F HN -0.134 nan 8.300 nan 0.000 0.571 65 A N 0.194 123.068 122.820 0.090 0.000 2.435 65 A HA 0.831 5.151 4.320 0.001 0.000 0.296 65 A C -0.911 176.673 177.584 -0.000 0.000 1.147 65 A CA -0.635 51.422 52.037 0.033 0.000 0.775 65 A CB 1.946 20.961 19.000 0.024 0.000 1.340 65 A HN 0.051 nan 8.150 nan 0.000 0.427 66 K N 0.145 120.540 120.400 -0.009 0.000 2.550 66 K HA 0.547 4.867 4.320 0.001 0.000 0.252 66 K C -1.972 174.623 176.600 -0.008 0.000 0.943 66 K CA -0.389 55.892 56.287 -0.010 0.000 0.806 66 K CB 2.300 34.796 32.500 -0.006 0.000 1.289 66 K HN 0.482 nan 8.250 nan 0.000 0.435 67 V N 3.755 123.664 119.914 -0.009 0.000 2.398 67 V HA 0.449 4.570 4.120 0.001 0.000 0.286 67 V C -0.432 175.651 176.094 -0.018 0.000 1.026 67 V CA -0.733 61.564 62.300 -0.006 0.000 0.868 67 V CB 1.398 33.224 31.823 0.005 0.000 0.982 67 V HN 0.657 nan 8.190 nan 0.000 0.443 68 K N 3.704 124.089 120.400 -0.026 0.000 2.259 68 K HA 0.601 4.922 4.320 0.001 0.000 0.249 68 K C -0.872 175.670 176.600 -0.097 0.000 0.942 68 K CA -0.780 55.475 56.287 -0.053 0.000 0.816 68 K CB 2.317 34.794 32.500 -0.040 0.000 1.155 68 K HN 0.484 nan 8.250 nan 0.000 0.428 69 L N 2.084 123.218 121.223 -0.147 0.000 2.439 69 L HA 0.421 4.761 4.340 0.001 0.000 0.269 69 L C -0.222 176.583 176.870 -0.107 0.000 1.179 69 L CA 0.232 54.941 54.840 -0.218 0.000 0.828 69 L CB 1.071 42.973 42.059 -0.261 0.000 1.106 69 L HN 0.872 nan 8.230 nan 0.000 0.467 70 A N 4.873 127.650 122.820 -0.071 0.000 2.609 70 A HA 0.654 4.974 4.320 0.001 0.000 0.291 70 A C -1.155 176.483 177.584 0.091 0.000 1.096 70 A CA -0.737 51.318 52.037 0.031 0.000 0.684 70 A CB 1.727 20.762 19.000 0.057 0.000 1.282 70 A HN 0.723 nan 8.150 nan 0.000 0.412 71 R N 0.970 121.561 120.500 0.152 0.000 2.393 71 R HA 0.349 4.689 4.340 0.001 0.000 0.315 71 R C -0.856 175.589 176.300 0.241 0.000 0.952 71 R CA -0.477 55.718 56.100 0.158 0.000 0.842 71 R CB 0.749 31.102 30.300 0.089 0.000 1.163 71 R HN 0.950 nan 8.270 nan 0.000 0.450 72 H N 5.808 124.973 119.070 0.159 0.000 2.819 72 H HA 0.053 4.609 4.556 0.001 0.000 0.303 72 H C 0.953 176.255 175.328 -0.043 0.000 1.058 72 H CA 0.236 56.316 56.048 0.054 0.000 1.471 72 H CB 0.921 30.712 29.762 0.049 0.000 1.480 72 H HN 0.709 nan 8.280 nan 0.000 0.517 73 I N 4.761 125.052 120.570 -0.465 0.000 2.179 73 I HA -0.325 3.846 4.170 0.001 0.000 0.242 73 I C 2.236 178.168 176.117 -0.308 0.000 1.088 73 I CA 0.915 62.028 61.300 -0.311 0.000 1.357 73 I CB 0.053 37.904 38.000 -0.248 0.000 1.051 73 I HN 0.646 nan 8.210 nan 0.000 0.409 74 L N -0.137 120.785 121.223 -0.503 0.000 2.017 74 L HA -0.211 4.129 4.340 0.001 0.000 0.208 74 L C 2.579 179.410 176.870 -0.066 0.000 1.073 74 L CA 2.106 56.811 54.840 -0.225 0.000 0.745 74 L CB -0.926 41.047 42.059 -0.143 0.000 0.894 74 L HN 0.401 nan 8.230 nan 0.000 0.432 75 T N -4.380 110.206 114.554 0.054 0.000 3.065 75 T HA 0.247 4.597 4.350 0.001 0.000 0.252 75 T C 1.553 176.292 174.700 0.065 0.000 1.099 75 T CA 0.439 62.607 62.100 0.113 0.000 1.063 75 T CB 0.571 69.552 68.868 0.187 0.000 0.948 75 T HN 0.472 nan 8.240 nan 0.000 0.506 76 G N 1.871 110.702 108.800 0.051 0.000 2.184 76 G HA2 -0.265 3.696 3.960 0.001 0.000 0.264 76 G HA3 -0.265 3.696 3.960 0.001 0.000 0.264 76 G C 0.144 175.082 174.900 0.065 0.000 0.975 76 G CA 0.238 45.363 45.100 0.041 0.000 0.642 76 G HN 0.614 nan 8.290 nan 0.000 0.536 77 K N 1.150 121.600 120.400 0.084 0.000 2.326 77 K HA 0.286 4.607 4.320 0.001 0.000 0.275 77 K C 0.423 177.077 176.600 0.089 0.000 1.018 77 K CA -0.238 56.082 56.287 0.056 0.000 0.962 77 K CB 0.975 33.461 32.500 -0.022 0.000 0.953 77 K HN 0.457 nan 8.250 nan 0.000 0.475 78 E N 1.660 121.913 120.200 0.088 0.000 2.313 78 E HA 0.201 4.551 4.350 0.001 0.000 0.276 78 E C -0.344 176.338 176.600 0.137 0.000 1.031 78 E CA -0.421 56.042 56.400 0.105 0.000 0.857 78 E CB 1.269 31.038 29.700 0.115 0.000 1.040 78 E HN 0.376 nan 8.360 nan 0.000 0.408 79 V N -0.874 119.110 119.914 0.118 0.000 3.130 79 V HA 0.858 4.979 4.120 0.001 0.000 0.310 79 V C -0.786 175.343 176.094 0.058 0.000 1.158 79 V CA -1.047 61.353 62.300 0.167 0.000 1.029 79 V CB 1.662 33.579 31.823 0.156 0.000 1.057 79 V HN 0.673 nan 8.190 nan 0.000 0.436 80 A N 1.479 124.363 122.820 0.107 0.000 2.306 80 A HA 0.853 5.173 4.320 0.001 0.000 0.314 80 A C -0.558 177.018 177.584 -0.013 0.000 1.164 80 A CA -0.649 51.403 52.037 0.024 0.000 0.822 80 A CB 1.377 20.447 19.000 0.115 0.000 1.130 80 A HN 1.492 nan 8.150 nan 0.000 0.496 81 V N 3.879 123.770 119.914 -0.040 0.000 2.376 81 V HA 0.256 4.376 4.120 0.001 0.000 0.287 81 V C -0.076 176.025 176.094 0.012 0.000 1.015 81 V CA -0.817 61.463 62.300 -0.034 0.000 0.834 81 V CB 1.428 33.222 31.823 -0.049 0.000 1.001 81 V HN 0.837 nan 8.190 nan 0.000 0.428 82 K N 5.463 125.873 120.400 0.016 0.000 2.316 82 K HA 0.488 4.808 4.320 0.001 0.000 0.289 82 K C -0.691 175.913 176.600 0.007 0.000 1.070 82 K CA -0.148 56.143 56.287 0.008 0.000 0.928 82 K CB 0.858 33.354 32.500 -0.007 0.000 1.039 82 K HN 0.600 nan 8.250 nan 0.000 0.480 83 I N 6.651 127.209 120.570 -0.020 0.000 2.371 83 I HA 0.255 4.426 4.170 0.001 0.000 0.282 83 I C -0.197 175.833 176.117 -0.145 0.000 1.031 83 I CA -0.801 60.428 61.300 -0.117 0.000 1.180 83 I CB 0.811 38.791 38.000 -0.033 0.000 1.336 83 I HN 0.305 nan 8.210 nan 0.000 0.467 84 I N 5.134 125.586 120.570 -0.197 0.000 2.354 84 I HA 0.188 4.358 4.170 0.001 0.000 0.292 84 I C 0.130 176.174 176.117 -0.122 0.000 0.989 84 I CA -0.235 61.000 61.300 -0.108 0.000 1.188 84 I CB 1.347 39.309 38.000 -0.063 0.000 1.342 84 I HN 0.403 nan 8.210 nan 0.000 0.457 85 D N 6.147 126.516 120.400 -0.052 0.000 2.441 85 D HA 0.149 4.790 4.640 0.001 0.000 0.221 85 D C 0.746 177.009 176.300 -0.063 0.000 1.156 85 D CA -0.074 53.894 54.000 -0.054 0.000 0.896 85 D CB 0.811 41.605 40.800 -0.010 0.000 1.028 85 D HN 0.397 nan 8.370 nan 0.000 0.509 86 K N 1.012 121.374 120.400 -0.063 0.000 2.288 86 K HA -0.069 4.251 4.320 0.001 0.000 0.201 86 K C 1.806 178.350 176.600 -0.093 0.000 1.048 86 K CA 1.072 57.327 56.287 -0.053 0.000 0.956 86 K CB 0.188 32.688 32.500 -0.000 0.000 0.746 86 K HN 0.491 nan 8.250 nan 0.000 0.461 87 T N -1.163 113.336 114.554 -0.092 0.000 2.962 87 T HA -0.133 4.218 4.350 0.001 0.000 0.270 87 T C 1.588 176.181 174.700 -0.177 0.000 1.088 87 T CA 0.906 62.945 62.100 -0.102 0.000 1.127 87 T CB 0.001 68.828 68.868 -0.069 0.000 0.883 87 T HN 0.178 nan 8.240 nan 0.000 0.493 88 Q N 0.262 119.897 119.800 -0.274 0.000 2.246 88 Q HA 0.384 4.724 4.340 0.001 0.000 0.202 88 Q C -0.279 175.246 176.000 -0.791 0.000 0.883 88 Q CA -0.160 55.322 55.803 -0.535 0.000 0.952 88 Q CB 0.277 28.655 28.738 -0.601 0.000 1.078 88 Q HN 0.539 nan 8.270 nan 0.000 0.493 89 L N 2.523 123.484 121.223 -0.436 0.000 2.295 89 L HA 0.245 4.586 4.340 0.001 0.000 0.285 89 L C 0.252 176.995 176.870 -0.212 0.000 1.035 89 L CA -0.909 53.736 54.840 -0.325 0.000 0.806 89 L CB 0.723 42.682 42.059 -0.167 0.000 1.214 89 L HN 0.185 nan 8.230 nan 0.000 0.426 90 N N 0.730 119.331 118.700 -0.166 0.000 2.327 90 N HA 0.003 4.743 4.740 0.001 0.000 0.257 90 N C 0.885 176.339 175.510 -0.094 0.000 1.281 90 N CA -0.082 52.903 53.050 -0.108 0.000 0.942 90 N CB 0.480 38.928 38.487 -0.065 0.000 1.199 90 N HN 0.517 nan 8.380 nan 0.000 0.532 91 S N -0.507 115.143 115.700 -0.083 0.000 2.353 91 S HA -0.228 4.243 4.470 0.001 0.000 0.222 91 S C 1.825 176.372 174.600 -0.088 0.000 1.035 91 S CA 2.095 60.239 58.200 -0.093 0.000 1.025 91 S CB -1.157 61.997 63.200 -0.076 0.000 0.902 91 S HN 0.755 nan 8.310 nan 0.000 0.440 92 S N 0.752 116.418 115.700 -0.057 0.000 2.402 92 S HA -0.047 4.423 4.470 0.001 0.000 0.229 92 S C 2.013 176.591 174.600 -0.037 0.000 1.021 92 S CA 1.487 59.661 58.200 -0.042 0.000 0.974 92 S CB -0.877 62.311 63.200 -0.021 0.000 0.800 92 S HN 0.565 nan 8.310 nan 0.000 0.484 93 S N 2.535 118.216 115.700 -0.031 0.000 2.368 93 S HA 0.101 4.571 4.470 0.001 0.000 0.224 93 S C 1.830 176.421 174.600 -0.016 0.000 1.029 93 S CA 1.259 59.452 58.200 -0.012 0.000 0.988 93 S CB -0.682 62.519 63.200 0.001 0.000 0.838 93 S HN 0.427 nan 8.310 nan 0.000 0.462 94 L N 1.739 122.922 121.223 -0.066 0.000 2.042 94 L HA -0.187 4.153 4.340 0.001 0.000 0.210 94 L C 2.903 179.692 176.870 -0.135 0.000 1.076 94 L CA 1.146 55.917 54.840 -0.116 0.000 0.749 94 L CB -0.610 41.299 42.059 -0.250 0.000 0.893 94 L HN 0.295 nan 8.230 nan 0.000 0.432 95 Q N -0.087 119.633 119.800 -0.133 0.000 2.112 95 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 95 Q C 2.259 178.265 176.000 0.011 0.000 0.987 95 Q CA 1.527 57.282 55.803 -0.080 0.000 0.858 95 Q CB -0.309 28.389 28.738 -0.066 0.000 0.905 95 Q HN 0.313 nan 8.270 nan 0.000 0.420 96 K N 0.890 121.297 120.400 0.012 0.000 2.057 96 K HA -0.090 4.230 4.320 0.001 0.000 0.206 96 K C 2.002 178.637 176.600 0.058 0.000 1.050 96 K CA 0.466 56.767 56.287 0.023 0.000 0.935 96 K CB -0.678 31.825 32.500 0.006 0.000 0.715 96 K HN 0.091 nan 8.250 nan 0.000 0.439 97 L N -0.169 121.114 121.223 0.099 0.000 2.012 97 L HA -0.116 4.224 4.340 0.001 0.000 0.210 97 L C 1.799 178.789 176.870 0.199 0.000 1.073 97 L CA 1.802 56.725 54.840 0.139 0.000 0.748 97 L CB -0.592 41.576 42.059 0.182 0.000 0.891 97 L HN 0.076 nan 8.230 nan 0.000 0.431 98 F N 0.111 120.037 119.950 -0.040 0.000 2.216 98 F HA -0.117 4.410 4.527 0.000 0.000 0.300 98 F C 2.776 178.551 175.800 -0.041 0.000 1.085 98 F CA 1.574 59.551 58.000 -0.038 0.000 1.326 98 F CB -0.778 38.204 39.000 -0.030 0.000 1.027 98 F HN 0.177 nan 8.300 nan 0.000 0.497 99 R N 0.768 121.354 120.500 0.144 0.000 2.075 99 R HA -0.144 4.196 4.340 0.001 0.000 0.232 99 R C 1.946 178.248 176.300 0.002 0.000 1.126 99 R CA 1.735 57.867 56.100 0.053 0.000 0.963 99 R CB -0.293 30.024 30.300 0.029 0.000 0.858 99 R HN 0.284 nan 8.270 nan 0.000 0.435 100 E N -0.152 120.043 120.200 -0.008 0.000 2.150 100 E HA -0.137 4.213 4.350 0.001 0.000 0.193 100 E C 1.965 178.522 176.600 -0.073 0.000 0.985 100 E CA 1.337 57.709 56.400 -0.047 0.000 0.814 100 E CB 0.150 29.823 29.700 -0.045 0.000 0.752 100 E HN 0.181 nan 8.360 nan 0.000 0.466 101 V N 1.030 120.892 119.914 -0.086 0.000 2.323 101 V HA -0.225 3.896 4.120 0.001 0.000 0.244 101 V C 2.404 178.407 176.094 -0.151 0.000 1.041 101 V CA 1.653 63.861 62.300 -0.153 0.000 1.025 101 V CB -0.447 31.243 31.823 -0.222 0.000 0.656 101 V HN 0.190 nan 8.190 nan 0.000 0.451 102 R N -0.291 120.152 120.500 -0.095 0.000 2.103 102 R HA -0.129 4.211 4.340 0.001 0.000 0.242 102 R C 1.180 177.449 176.300 -0.053 0.000 1.142 102 R CA 1.237 57.299 56.100 -0.062 0.000 0.960 102 R CB -0.240 30.051 30.300 -0.015 0.000 0.858 102 R HN 0.393 nan 8.270 nan 0.000 0.439 106 V N 1.645 121.607 119.914 0.080 0.000 3.661 106 V HA 0.262 4.383 4.120 0.001 0.000 0.271 106 V C 0.058 176.258 176.094 0.176 0.000 1.315 106 V CA 0.282 62.660 62.300 0.129 0.000 1.072 106 V CB 0.364 32.230 31.823 0.072 0.000 0.830 106 V HN 0.087 nan 8.190 nan 0.000 0.443 107 L N 1.829 123.156 121.223 0.172 0.000 2.260 107 L HA 0.438 4.779 4.340 0.001 0.000 0.289 107 L C -0.156 176.896 176.870 0.303 0.000 1.057 107 L CA -0.012 55.005 54.840 0.296 0.000 0.811 107 L CB 0.643 42.831 42.059 0.214 0.000 1.184 107 L HN 0.099 nan 8.230 nan 0.000 0.429 108 N N 3.036 121.975 118.700 0.398 0.000 2.746 108 N HA 0.242 4.982 4.740 0.001 0.000 0.250 108 N C -1.344 174.177 175.510 0.018 0.000 1.146 108 N CA -0.292 52.883 53.050 0.208 0.000 0.828 108 N CB 0.380 39.005 38.487 0.230 0.000 1.158 108 N HN 0.506 nan 8.380 nan 0.000 0.519 109 H N 2.902 121.844 119.070 -0.212 0.000 2.954 109 H HA 0.345 4.901 4.556 0.001 0.000 0.361 109 H C -2.259 172.861 175.328 -0.348 0.000 1.122 109 H CA -1.456 54.254 56.048 -0.563 0.000 1.217 109 H CB 2.512 31.769 29.762 -0.841 0.000 1.776 109 H HN 0.224 nan 8.280 nan 0.000 0.533 110 P HA -0.051 nan 4.420 nan 0.000 0.221 110 P C -0.007 177.242 177.300 -0.085 0.000 1.145 110 P CA 1.139 64.087 63.100 -0.253 0.000 0.795 110 P CB 0.345 31.869 31.700 -0.294 0.000 0.775 111 N N -1.101 117.661 118.700 0.103 0.000 2.234 111 N HA 0.235 4.975 4.740 0.001 0.000 0.227 111 N C -0.083 175.446 175.510 0.032 0.000 1.151 111 N CA -0.108 52.992 53.050 0.083 0.000 0.865 111 N CB 0.258 38.789 38.487 0.074 0.000 1.066 111 N HN 0.133 nan 8.380 nan 0.000 0.515 112 I N 0.959 121.556 120.570 0.044 0.000 2.465 112 I HA 0.230 4.401 4.170 0.001 0.000 0.291 112 I C 0.179 176.288 176.117 -0.014 0.000 1.014 112 I CA -1.479 59.818 61.300 -0.005 0.000 1.093 112 I CB 1.890 39.893 38.000 0.006 0.000 1.267 112 I HN -0.152 nan 8.210 nan 0.000 0.431 113 V N 3.516 123.411 119.914 -0.031 0.000 2.694 113 V HA 0.118 4.238 4.120 0.001 0.000 0.306 113 V C 0.056 176.085 176.094 -0.109 0.000 1.054 113 V CA -0.111 62.152 62.300 -0.061 0.000 1.161 113 V CB 0.798 32.591 31.823 -0.050 0.000 0.916 113 V HN 0.821 nan 8.190 nan 0.000 0.490 114 K N 4.384 124.663 120.400 -0.203 0.000 2.143 114 K HA 0.591 4.912 4.320 0.001 0.000 0.272 114 K C -0.739 175.539 176.600 -0.538 0.000 1.001 114 K CA -0.689 55.420 56.287 -0.297 0.000 0.915 114 K CB 1.402 33.737 32.500 -0.275 0.000 1.047 114 K HN 0.887 nan 8.250 nan 0.000 0.458 115 L N 4.774 125.807 121.223 -0.316 0.000 2.292 115 L HA 0.354 4.694 4.340 0.001 0.000 0.284 115 L C -0.555 176.250 176.870 -0.109 0.000 1.065 115 L CA 0.366 55.060 54.840 -0.243 0.000 0.806 115 L CB 0.520 42.489 42.059 -0.150 0.000 1.175 115 L HN 0.813 nan 8.230 nan 0.000 0.431 116 F N 1.479 121.545 119.950 0.194 0.000 2.637 116 F HA 0.398 4.926 4.527 0.001 0.000 0.284 116 F C 0.654 176.617 175.800 0.271 0.000 1.105 116 F CA -0.229 57.890 58.000 0.197 0.000 1.356 116 F CB 0.202 39.258 39.000 0.094 0.000 1.096 116 F HN 0.515 nan 8.300 nan 0.000 0.616 117 E N -0.157 120.291 120.200 0.415 0.000 2.363 117 E HA 0.504 4.854 4.350 0.001 0.000 0.281 117 E C -1.909 174.814 176.600 0.205 0.000 0.953 117 E CA -0.458 56.151 56.400 0.350 0.000 0.778 117 E CB 2.593 32.491 29.700 0.331 0.000 1.220 117 E HN -0.237 nan 8.360 nan 0.000 0.431 118 V N 4.743 124.765 119.914 0.180 0.000 2.409 118 V HA 0.474 4.594 4.120 0.001 0.000 0.291 118 V C -0.216 175.955 176.094 0.127 0.000 1.020 118 V CA -0.557 61.794 62.300 0.085 0.000 0.848 118 V CB 1.214 33.025 31.823 -0.020 0.000 0.990 118 V HN 0.559 nan 8.190 nan 0.000 0.430 119 I N 4.386 125.057 120.570 0.168 0.000 2.362 119 I HA 0.446 4.616 4.170 0.001 0.000 0.289 119 I C 0.046 176.295 176.117 0.220 0.000 0.994 119 I CA -0.262 61.154 61.300 0.194 0.000 1.158 119 I CB 1.504 39.618 38.000 0.191 0.000 1.315 119 I HN 0.612 nan 8.210 nan 0.000 0.451 120 E N 5.216 125.500 120.200 0.139 0.000 2.158 120 E HA 0.483 4.833 4.350 0.001 0.000 0.271 120 E C -0.660 176.009 176.600 0.114 0.000 0.911 120 E CA -0.615 55.842 56.400 0.095 0.000 0.767 120 E CB 2.239 31.956 29.700 0.027 0.000 1.120 120 E HN 0.639 nan 8.360 nan 0.000 0.405 121 T N -1.011 113.611 114.554 0.112 0.000 2.901 121 T HA 0.253 4.603 4.350 0.001 0.000 0.293 121 T C 0.891 175.630 174.700 0.065 0.000 1.084 121 T CA -0.839 61.322 62.100 0.101 0.000 1.008 121 T CB 1.685 70.639 68.868 0.143 0.000 1.170 121 T HN 0.333 nan 8.240 nan 0.000 0.509 122 E N 0.486 120.720 120.200 0.057 0.000 2.097 122 E HA -0.185 4.165 4.350 0.001 0.000 0.196 122 E C 1.655 178.273 176.600 0.031 0.000 1.000 122 E CA 1.445 57.871 56.400 0.045 0.000 0.804 122 E CB -0.009 29.713 29.700 0.037 0.000 0.740 122 E HN 0.604 nan 8.360 nan 0.000 0.454 123 K N -0.519 119.894 120.400 0.022 0.000 2.308 123 K HA 0.083 4.403 4.320 0.001 0.000 0.197 123 K C 0.317 176.894 176.600 -0.038 0.000 1.049 123 K CA 0.520 56.805 56.287 -0.003 0.000 0.991 123 K CB 0.876 33.377 32.500 0.002 0.000 0.836 123 K HN -0.093 nan 8.250 nan 0.000 0.500 124 T N 1.331 115.850 114.554 -0.059 0.000 2.848 124 T HA 0.376 4.726 4.350 0.001 0.000 0.285 124 T C -1.438 173.118 174.700 -0.242 0.000 0.995 124 T CA -0.660 61.317 62.100 -0.204 0.000 0.970 124 T CB 1.961 70.640 68.868 -0.315 0.000 0.976 124 T HN -0.116 nan 8.240 nan 0.000 0.441 125 L N 3.576 124.631 121.223 -0.280 0.000 2.317 125 L HA 0.633 4.974 4.340 0.001 0.000 0.281 125 L C -1.685 174.994 176.870 -0.318 0.000 1.024 125 L CA -0.641 54.082 54.840 -0.194 0.000 0.810 125 L CB 0.710 42.709 42.059 -0.100 0.000 1.240 125 L HN 0.618 nan 8.230 nan 0.000 0.427 126 Y N 5.318 125.615 120.300 -0.004 0.000 2.328 126 Y HA 0.543 5.093 4.550 0.001 0.000 0.333 126 Y C -0.612 175.271 175.900 -0.029 0.000 0.958 126 Y CA -0.704 57.391 58.100 -0.008 0.000 1.167 126 Y CB 1.281 39.750 38.460 0.014 0.000 1.151 126 Y HN 0.323 nan 8.280 nan 0.000 0.470 127 L N 5.032 126.301 121.223 0.077 0.000 2.280 127 L HA 0.607 4.947 4.340 0.001 0.000 0.287 127 L C -0.298 176.576 176.870 0.007 0.000 1.023 127 L CA -0.812 54.039 54.840 0.019 0.000 0.819 127 L CB 0.841 42.882 42.059 -0.031 0.000 1.212 127 L HN 0.408 nan 8.230 nan 0.000 0.420 131 Y N 2.790 123.167 120.300 0.128 0.000 2.304 131 Y HA 0.626 5.176 4.550 0.001 0.000 0.328 131 Y C -0.810 175.126 175.900 0.060 0.000 1.123 131 Y CA -0.367 57.779 58.100 0.076 0.000 1.218 131 Y CB 1.374 39.883 38.460 0.082 0.000 1.207 131 Y HN 0.506 nan 8.280 nan 0.000 0.495 132 A N 3.994 126.574 122.820 -0.399 0.000 2.291 132 A HA 0.466 4.786 4.320 0.001 0.000 0.311 132 A C 0.437 177.517 177.584 -0.840 0.000 1.224 132 A CA -0.060 51.710 52.037 -0.445 0.000 0.821 132 A CB 0.272 19.157 19.000 -0.192 0.000 1.172 132 A HN 0.890 nan 8.150 nan 0.000 0.494 133 S N 1.885 117.125 115.700 -0.767 0.000 2.501 133 S HA 0.032 4.503 4.470 0.001 0.000 0.220 133 S C 1.560 176.027 174.600 -0.222 0.000 0.997 133 S CA 0.811 58.617 58.200 -0.658 0.000 0.919 133 S CB -0.005 63.025 63.200 -0.284 0.000 0.778 133 S HN 1.028 nan 8.310 nan 0.000 0.523 134 G N 1.286 109.994 108.800 -0.154 0.000 2.776 134 G HA2 0.430 4.390 3.960 0.001 0.000 0.209 134 G HA3 0.430 4.390 3.960 0.001 0.000 0.209 134 G C 0.915 175.823 174.900 0.013 0.000 1.145 134 G CA 0.080 45.162 45.100 -0.031 0.000 0.791 134 G HN 1.075 nan 8.290 nan 0.000 0.530 135 G N -0.255 108.529 108.800 -0.027 0.000 2.750 135 G HA2 -0.211 3.749 3.960 0.001 0.000 0.228 135 G HA3 -0.211 3.749 3.960 0.001 0.000 0.228 135 G C -0.289 174.637 174.900 0.043 0.000 1.367 135 G CA -0.298 44.815 45.100 0.023 0.000 0.871 135 G HN 0.485 nan 8.290 nan 0.000 0.560 136 E N -1.016 119.225 120.200 0.068 0.000 2.383 136 E HA 0.336 4.686 4.350 0.001 0.000 0.264 136 E C 1.554 178.257 176.600 0.171 0.000 1.050 136 E CA -0.111 56.348 56.400 0.098 0.000 0.896 136 E CB 1.400 31.156 29.700 0.094 0.000 0.982 136 E HN 0.404 nan 8.360 nan 0.000 0.424 137 V N 3.297 123.300 119.914 0.149 0.000 2.358 137 V HA -0.243 3.877 4.120 0.001 0.000 0.246 137 V C 1.726 177.966 176.094 0.244 0.000 1.047 137 V CA 1.461 63.854 62.300 0.154 0.000 1.035 137 V CB -0.585 31.283 31.823 0.076 0.000 0.658 137 V HN 0.718 nan 8.190 nan 0.000 0.452 138 F N 2.242 122.240 119.950 0.080 0.000 2.039 138 F HA -0.339 4.189 4.527 0.000 0.000 0.296 138 F C 2.240 178.086 175.800 0.075 0.000 1.119 138 F CA 2.521 60.568 58.000 0.078 0.000 1.211 138 F CB -0.656 38.377 39.000 0.056 0.000 0.956 138 F HN 0.277 nan 8.300 nan 0.000 0.496 139 D N -1.507 119.222 120.400 0.548 0.000 2.178 139 D HA -0.209 4.431 4.640 0.001 0.000 0.202 139 D C 2.066 178.469 176.300 0.173 0.000 0.974 139 D CA 1.398 55.609 54.000 0.352 0.000 0.841 139 D CB -0.811 40.113 40.800 0.207 0.000 0.953 139 D HN 0.476 nan 8.370 nan 0.000 0.478 140 Y N 1.618 121.975 120.300 0.094 0.000 2.145 140 Y HA -0.153 4.398 4.550 0.001 0.000 0.286 140 Y C 2.223 178.131 175.900 0.013 0.000 1.145 140 Y CA 1.305 59.452 58.100 0.079 0.000 1.148 140 Y CB -0.346 38.201 38.460 0.145 0.000 0.981 140 Y HN -0.139 nan 8.280 nan 0.000 0.507 141 L N -1.246 120.115 121.223 0.230 0.000 2.141 141 L HA -0.191 4.150 4.340 0.001 0.000 0.209 141 L C 2.270 179.098 176.870 -0.070 0.000 1.094 141 L CA 0.771 55.663 54.840 0.087 0.000 0.763 141 L CB -0.773 41.315 42.059 0.049 0.000 0.908 141 L HN 0.089 nan 8.230 nan 0.000 0.437 142 V N 0.159 120.019 119.914 -0.090 0.000 2.295 142 V HA -0.287 3.833 4.120 0.001 0.000 0.246 142 V C 2.784 178.767 176.094 -0.184 0.000 1.049 142 V CA 1.876 64.111 62.300 -0.108 0.000 1.024 142 V CB -0.958 30.854 31.823 -0.018 0.000 0.648 142 V HN 0.482 nan 8.190 nan 0.000 0.447 143 A N -0.519 122.097 122.820 -0.340 0.000 1.855 143 A HA -0.194 4.126 4.320 0.001 0.000 0.215 143 A C 1.965 179.164 177.584 -0.642 0.000 1.191 143 A CA 1.849 53.516 52.037 -0.616 0.000 0.613 143 A CB -0.542 17.820 19.000 -1.064 0.000 0.829 143 A HN 0.718 nan 8.150 nan 0.000 0.442 144 H N -1.258 117.664 119.070 -0.246 0.000 2.755 144 H HA 0.380 4.936 4.556 0.000 0.000 0.273 144 H C 1.241 176.493 175.328 -0.127 0.000 1.055 144 H CA 0.392 56.303 56.048 -0.227 0.000 1.191 144 H CB -0.258 29.269 29.762 -0.391 0.000 1.536 144 H HN 0.724 nan 8.280 nan 0.000 0.529 145 G N 2.406 111.179 108.800 -0.044 0.000 2.760 145 G HA2 -0.284 3.676 3.960 0.001 0.000 0.246 145 G HA3 -0.284 3.676 3.960 0.001 0.000 0.246 145 G C 0.287 175.181 174.900 -0.009 0.000 1.359 145 G CA -0.286 44.790 45.100 -0.041 0.000 0.861 145 G HN 0.587 nan 8.290 nan 0.000 0.541 149 E N 1.147 121.412 120.200 0.109 0.000 2.114 149 E HA -0.276 4.075 4.350 0.001 0.000 0.199 149 E C 1.381 178.041 176.600 0.100 0.000 1.008 149 E CA 1.842 58.390 56.400 0.248 0.000 0.810 149 E CB 0.139 30.051 29.700 0.353 0.000 0.739 149 E HN 0.408 nan 8.360 nan 0.000 0.456 150 K N 1.085 121.489 120.400 0.005 0.000 2.044 150 K HA -0.235 4.086 4.320 0.001 0.000 0.210 150 K C 2.105 178.688 176.600 -0.029 0.000 1.049 150 K CA 1.722 57.975 56.287 -0.057 0.000 0.927 150 K CB 0.020 32.492 32.500 -0.046 0.000 0.713 150 K HN 0.035 nan 8.250 nan 0.000 0.443 151 E N -0.701 119.504 120.200 0.009 0.000 2.107 151 E HA -0.125 4.225 4.350 0.001 0.000 0.191 151 E C 1.843 178.469 176.600 0.043 0.000 0.982 151 E CA 0.736 57.143 56.400 0.013 0.000 0.809 151 E CB -0.060 29.646 29.700 0.011 0.000 0.756 151 E HN 0.439 nan 8.360 nan 0.000 0.459 152 A N 1.776 124.654 122.820 0.096 0.000 1.917 152 A HA -0.250 4.071 4.320 0.001 0.000 0.219 152 A C 2.157 179.895 177.584 0.255 0.000 1.182 152 A CA 1.796 53.935 52.037 0.170 0.000 0.633 152 A CB -0.606 18.536 19.000 0.237 0.000 0.819 152 A HN 0.203 nan 8.150 nan 0.000 0.448 153 R N -0.418 120.163 120.500 0.136 0.000 2.081 153 R HA -0.074 4.266 4.340 0.001 0.000 0.235 153 R C 2.264 178.584 176.300 0.034 0.000 1.131 153 R CA 1.484 57.540 56.100 -0.073 0.000 0.960 153 R CB -0.436 29.523 30.300 -0.569 0.000 0.856 153 R HN 0.418 nan 8.270 nan 0.000 0.436 154 A N 0.978 123.813 122.820 0.024 0.000 1.933 154 A HA -0.156 4.164 4.320 0.001 0.000 0.218 154 A C 1.991 179.598 177.584 0.038 0.000 1.175 154 A CA 1.625 53.678 52.037 0.027 0.000 0.628 154 A CB -0.238 18.775 19.000 0.022 0.000 0.814 154 A HN 0.334 nan 8.150 nan 0.000 0.444 155 K N -1.754 118.687 120.400 0.069 0.000 2.116 155 K HA 0.056 4.377 4.320 0.001 0.000 0.203 155 K C 1.647 178.337 176.600 0.151 0.000 1.052 155 K CA 1.066 57.395 56.287 0.070 0.000 0.952 155 K CB -0.269 32.251 32.500 0.034 0.000 0.729 155 K HN 0.400 nan 8.250 nan 0.000 0.446 156 F N 2.048 122.024 119.950 0.043 0.000 2.134 156 F HA -0.110 4.417 4.527 0.000 0.000 0.299 156 F C 1.914 177.746 175.800 0.054 0.000 1.097 156 F CA 1.315 59.358 58.000 0.070 0.000 1.264 156 F CB -0.035 39.084 39.000 0.198 0.000 1.001 156 F HN -0.120 nan 8.300 nan 0.000 0.479 157 R N -0.135 120.398 120.500 0.054 0.000 2.103 157 R HA -0.226 4.114 4.340 0.001 0.000 0.242 157 R C 2.189 178.429 176.300 -0.099 0.000 1.142 157 R CA 2.020 58.074 56.100 -0.077 0.000 0.960 157 R CB -0.559 29.666 30.300 -0.124 0.000 0.858 157 R HN 0.449 nan 8.270 nan 0.000 0.439 158 Q N 0.263 120.028 119.800 -0.058 0.000 2.050 158 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 158 Q C 2.236 178.180 176.000 -0.093 0.000 0.980 158 Q CA 1.421 57.198 55.803 -0.045 0.000 0.840 158 Q CB -0.187 28.537 28.738 -0.024 0.000 0.898 158 Q HN 0.389 nan 8.270 nan 0.000 0.424 159 I N 0.132 120.627 120.570 -0.124 0.000 2.179 159 I HA -0.268 3.902 4.170 0.001 0.000 0.242 159 I C 2.293 178.241 176.117 -0.281 0.000 1.088 159 I CA 0.938 62.131 61.300 -0.177 0.000 1.357 159 I CB -0.315 37.615 38.000 -0.116 0.000 1.051 159 I HN 0.037 nan 8.210 nan 0.000 0.409 160 V N -0.100 119.575 119.914 -0.398 0.000 2.307 160 V HA -0.298 3.822 4.120 0.001 0.000 0.245 160 V C 2.630 178.590 176.094 -0.224 0.000 1.045 160 V CA 2.194 64.271 62.300 -0.372 0.000 1.024 160 V CB -0.483 31.079 31.823 -0.435 0.000 0.651 160 V HN 0.479 nan 8.190 nan 0.000 0.449 161 S N -0.118 115.488 115.700 -0.155 0.000 2.359 161 S HA -0.257 4.213 4.470 0.001 0.000 0.223 161 S C 2.149 176.640 174.600 -0.183 0.000 1.039 161 S CA 1.991 60.157 58.200 -0.057 0.000 1.042 161 S CB -0.409 62.823 63.200 0.054 0.000 0.915 161 S HN 0.628 nan 8.310 nan 0.000 0.439 162 A N 0.766 123.355 122.820 -0.385 0.000 1.865 162 A HA -0.036 4.284 4.320 0.001 0.000 0.217 162 A C 2.381 179.753 177.584 -0.354 0.000 1.191 162 A CA 1.996 53.601 52.037 -0.719 0.000 0.623 162 A CB -1.162 17.514 19.000 -0.540 0.000 0.826 162 A HN 0.495 nan 8.150 nan 0.000 0.444 163 V N 0.154 119.896 119.914 -0.286 0.000 2.407 163 V HA -0.251 3.869 4.120 0.001 0.000 0.248 163 V C 2.718 178.538 176.094 -0.457 0.000 1.055 163 V CA 2.065 64.179 62.300 -0.310 0.000 1.049 163 V CB -0.773 30.870 31.823 -0.300 0.000 0.662 163 V HN 0.664 nan 8.190 nan 0.000 0.455 164 Q N -0.668 118.931 119.800 -0.335 0.000 2.167 164 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 164 Q C 2.173 178.128 176.000 -0.075 0.000 0.970 164 Q CA 1.724 57.378 55.803 -0.249 0.000 0.855 164 Q CB -0.274 28.400 28.738 -0.106 0.000 0.911 164 Q HN 0.758 nan 8.270 nan 0.000 0.438 165 Y N 0.448 120.653 120.300 -0.159 0.000 2.145 165 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 165 Y C 2.413 178.281 175.900 -0.053 0.000 1.145 165 Y CA 1.602 59.667 58.100 -0.059 0.000 1.148 165 Y CB -0.721 37.681 38.460 -0.097 0.000 0.981 165 Y HN 0.196 nan 8.280 nan 0.000 0.507 166 C N 0.260 119.440 119.300 -0.200 0.000 2.413 166 C HA -0.228 4.232 4.460 0.001 0.000 0.276 166 C C 2.576 177.526 174.990 -0.066 0.000 1.236 166 C CA 1.637 60.549 59.018 -0.176 0.000 1.735 166 C CB -1.670 26.071 27.740 0.001 0.000 2.031 166 C HN 0.658 nan 8.230 nan 0.000 0.474 167 H N 0.784 119.756 119.070 -0.163 0.000 2.422 167 H HA -0.178 4.379 4.556 0.001 0.000 0.298 167 H C 2.399 177.513 175.328 -0.357 0.000 1.098 167 H CA 1.532 57.473 56.048 -0.179 0.000 1.315 167 H CB -0.226 29.476 29.762 -0.099 0.000 1.382 167 H HN 0.718 nan 8.280 nan 0.000 0.523 168 Q N 1.401 121.071 119.800 -0.217 0.000 2.435 168 Q HA -0.037 4.304 4.340 0.001 0.000 0.207 168 Q C 1.145 176.804 176.000 -0.569 0.000 0.956 168 Q CA 0.894 56.465 55.803 -0.386 0.000 0.917 168 Q CB 0.068 28.707 28.738 -0.165 0.000 0.997 168 Q HN 0.277 nan 8.270 nan 0.000 0.497 169 K N 0.181 120.315 120.400 -0.444 0.000 2.410 169 K HA 0.137 4.457 4.320 0.001 0.000 0.200 169 K C -0.877 175.666 176.600 -0.096 0.000 1.023 169 K CA -0.252 55.871 56.287 -0.273 0.000 1.149 169 K CB 0.128 32.487 32.500 -0.236 0.000 0.859 169 K HN 0.133 nan 8.250 nan 0.000 0.514 170 F N -0.122 119.809 119.950 -0.031 0.000 3.084 170 F HA -0.261 4.267 4.527 0.001 0.000 0.286 170 F C -0.054 175.722 175.800 -0.040 0.000 0.855 170 F CA 0.263 58.241 58.000 -0.035 0.000 1.091 170 F CB -2.222 36.760 39.000 -0.031 0.000 1.177 170 F HN 0.052 nan 8.300 nan 0.000 0.542 171 I N 0.919 121.512 120.570 0.039 0.000 2.321 171 I HA 0.472 4.643 4.170 0.001 0.000 0.291 171 I C 0.162 176.313 176.117 0.057 0.000 0.998 171 I CA -1.071 60.249 61.300 0.033 0.000 1.227 171 I CB 1.386 39.385 38.000 -0.002 0.000 1.368 171 I HN 0.020 nan 8.210 nan 0.000 0.466 172 V N 4.965 124.895 119.914 0.027 0.000 2.667 172 V HA 0.374 4.494 4.120 0.001 0.000 0.308 172 V C 0.541 176.689 176.094 0.091 0.000 1.048 172 V CA -0.216 62.111 62.300 0.045 0.000 0.928 172 V CB 1.742 33.513 31.823 -0.088 0.000 1.004 172 V HN 0.785 nan 8.190 nan 0.000 0.444 173 H N 3.909 123.026 119.070 0.078 0.000 2.384 173 H HA 0.192 4.748 4.556 0.000 0.000 0.300 173 H C 1.682 177.046 175.328 0.060 0.000 1.057 173 H CA 1.867 57.950 56.048 0.060 0.000 1.370 173 H CB 0.399 30.198 29.762 0.062 0.000 1.417 173 H HN 0.919 nan 8.280 nan 0.000 0.527 174 R N -0.367 120.279 120.500 0.243 0.000 3.769 174 R HA -0.160 4.180 4.340 0.001 0.000 0.443 174 R C -0.607 175.866 176.300 0.289 0.000 0.647 174 R CA 1.568 57.779 56.100 0.185 0.000 1.563 174 R CB -1.330 29.046 30.300 0.128 0.000 2.174 174 R HN 0.534 nan 8.270 nan 0.000 0.403 175 D N -0.300 120.317 120.400 0.362 0.000 3.256 175 D HA 0.097 4.737 4.640 0.001 0.000 0.332 175 D C -0.523 175.904 176.300 0.212 0.000 1.327 175 D CA -0.552 53.622 54.000 0.290 0.000 0.735 175 D CB -0.161 40.766 40.800 0.211 0.000 1.280 175 D HN -0.075 nan 8.370 nan 0.000 0.572 176 L N 1.017 122.287 121.223 0.079 0.000 2.601 176 L HA 0.198 4.538 4.340 0.001 0.000 0.277 176 L C 0.649 177.376 176.870 -0.239 0.000 1.219 176 L CA 1.078 55.786 54.840 -0.219 0.000 0.915 176 L CB -0.252 41.689 42.059 -0.197 0.000 1.160 176 L HN 0.210 nan 8.230 nan 0.000 0.494 177 K N 1.992 122.147 120.400 -0.408 0.000 2.137 177 K HA 0.639 4.959 4.320 0.001 0.000 0.251 177 K C 0.687 176.963 176.600 -0.540 0.000 1.048 177 K CA -0.285 55.481 56.287 -0.869 0.000 0.873 177 K CB 1.056 33.272 32.500 -0.472 0.000 1.442 177 K HN 0.374 nan 8.250 nan 0.000 0.467 178 A N 1.110 123.704 122.820 -0.377 0.000 1.855 178 A HA -0.172 4.148 4.320 0.001 0.000 0.215 178 A C 1.827 179.453 177.584 0.071 0.000 1.191 178 A CA 2.058 54.139 52.037 0.073 0.000 0.613 178 A CB -0.886 18.418 19.000 0.507 0.000 0.829 178 A HN 0.848 nan 8.150 nan 0.000 0.442 179 E N 0.172 120.376 120.200 0.006 0.000 2.331 179 E HA -0.230 4.120 4.350 0.001 0.000 0.199 179 E C 1.178 177.757 176.600 -0.036 0.000 1.008 179 E CA 1.545 57.920 56.400 -0.042 0.000 0.843 179 E CB -0.597 29.051 29.700 -0.087 0.000 0.761 179 E HN 0.718 nan 8.360 nan 0.000 0.507 180 N N 0.162 118.829 118.700 -0.055 0.000 2.463 180 N HA 0.108 4.848 4.740 0.001 0.000 0.181 180 N C -0.335 175.148 175.510 -0.045 0.000 1.078 180 N CA 0.261 53.281 53.050 -0.050 0.000 0.902 180 N CB 0.210 38.630 38.487 -0.111 0.000 0.970 180 N HN 0.131 nan 8.380 nan 0.000 0.451 181 L N 1.808 123.014 121.223 -0.028 0.000 2.262 181 L HA 0.425 4.766 4.340 0.001 0.000 0.288 181 L C -0.625 176.244 176.870 -0.002 0.000 1.035 181 L CA -0.333 54.498 54.840 -0.016 0.000 0.820 181 L CB 0.932 42.994 42.059 0.005 0.000 1.204 181 L HN -0.039 nan 8.230 nan 0.000 0.424 182 L N 4.085 125.297 121.223 -0.020 0.000 2.319 182 L HA 0.630 4.970 4.340 0.001 0.000 0.267 182 L C -0.515 176.330 176.870 -0.042 0.000 1.011 182 L CA -0.850 53.975 54.840 -0.025 0.000 0.818 182 L CB 2.439 44.475 42.059 -0.039 0.000 1.316 182 L HN 0.454 nan 8.230 nan 0.000 0.432 183 L N 0.975 122.169 121.223 -0.049 0.000 2.317 183 L HA 0.370 4.711 4.340 0.001 0.000 0.281 183 L C -0.446 176.373 176.870 -0.084 0.000 1.024 183 L CA -0.776 54.024 54.840 -0.066 0.000 0.810 183 L CB 1.760 43.781 42.059 -0.063 0.000 1.240 183 L HN 0.622 nan 8.230 nan 0.000 0.427 184 D N 1.898 122.251 120.400 -0.079 0.000 2.478 184 D HA 0.245 4.885 4.640 0.001 0.000 0.269 184 D C 1.039 177.300 176.300 -0.064 0.000 1.232 184 D CA -0.185 53.762 54.000 -0.088 0.000 1.059 184 D CB 0.877 41.641 40.800 -0.061 0.000 1.104 184 D HN 0.478 nan 8.370 nan 0.000 0.566 185 A N -0.425 122.364 122.820 -0.052 0.000 2.032 185 A HA -0.106 4.214 4.320 0.001 0.000 0.221 185 A C 0.367 177.944 177.584 -0.012 0.000 1.165 185 A CA 1.520 53.544 52.037 -0.021 0.000 0.645 185 A CB -0.857 18.142 19.000 -0.003 0.000 0.807 185 A HN 0.635 nan 8.150 nan 0.000 0.453 189 I N 1.374 121.916 120.570 -0.047 0.000 2.648 189 I HA 0.050 4.221 4.170 0.001 0.000 0.284 189 I C 0.358 176.451 176.117 -0.039 0.000 1.153 189 I CA 0.506 61.781 61.300 -0.043 0.000 1.426 189 I CB -0.088 37.892 38.000 -0.034 0.000 1.381 189 I HN 0.162 nan 8.210 nan 0.000 0.571 190 K N 7.429 127.804 120.400 -0.042 0.000 2.502 190 K HA 0.534 4.854 4.320 0.001 0.000 0.254 190 K C -0.601 175.977 176.600 -0.038 0.000 0.947 190 K CA -0.585 55.679 56.287 -0.038 0.000 0.834 190 K CB 2.255 34.729 32.500 -0.043 0.000 1.112 190 K HN 0.436 nan 8.250 nan 0.000 0.427 191 I N 2.453 122.999 120.570 -0.040 0.000 2.395 191 I HA 0.228 4.398 4.170 0.001 0.000 0.289 191 I C 0.857 176.968 176.117 -0.010 0.000 1.023 191 I CA -0.452 60.825 61.300 -0.038 0.000 1.350 191 I CB 1.437 39.400 38.000 -0.061 0.000 1.409 191 I HN 0.575 nan 8.210 nan 0.000 0.507 207 D N 2.717 123.099 120.400 -0.029 0.000 2.738 207 D HA 0.441 5.082 4.640 0.001 0.000 0.308 207 D C 0.557 176.749 176.300 -0.181 0.000 1.311 207 D CA -0.126 53.818 54.000 -0.094 0.000 0.799 207 D CB 0.840 41.622 40.800 -0.031 0.000 1.332 207 D HN 0.438 nan 8.370 nan 0.000 0.441 208 A N -0.674 121.919 122.820 -0.378 0.000 2.159 208 A HA -0.107 4.213 4.320 0.001 0.000 0.222 208 A C 1.213 178.499 177.584 -0.497 0.000 1.163 208 A CA 1.381 53.114 52.037 -0.508 0.000 0.664 208 A CB -1.105 17.478 19.000 -0.695 0.000 0.803 208 A HN 0.446 nan 8.150 nan 0.000 0.470 209 F N -1.022 118.943 119.950 0.024 0.000 2.754 209 F HA 0.147 4.674 4.527 0.000 0.000 0.297 209 F C 1.195 177.034 175.800 0.065 0.000 1.122 209 F CA -1.183 56.843 58.000 0.043 0.000 1.400 209 F CB -0.994 38.028 39.000 0.036 0.000 1.117 209 F HN 0.000 nan 8.300 nan 0.000 0.587 210 C N 1.842 121.235 119.300 0.155 0.000 2.638 210 C HA 0.386 4.846 4.460 0.001 0.000 0.410 210 C C 1.766 176.851 174.990 0.159 0.000 1.404 210 C CA 0.095 59.193 59.018 0.135 0.000 1.651 210 C CB -0.849 26.929 27.740 0.064 0.000 2.495 210 C HN 0.903 nan 8.230 nan 0.000 0.606 211 G N 2.779 111.712 108.800 0.221 0.000 2.258 211 G HA2 -0.166 3.795 3.960 0.001 0.000 0.274 211 G HA3 -0.166 3.795 3.960 0.001 0.000 0.274 211 G C 0.800 175.907 174.900 0.345 0.000 1.021 211 G CA 0.615 45.898 45.100 0.304 0.000 0.798 211 G HN 1.170 nan 8.290 nan 0.000 0.507 212 A N 0.022 123.021 122.820 0.297 0.000 1.881 212 A HA 0.476 4.797 4.320 0.001 0.000 0.210 212 A C 0.546 178.355 177.584 0.374 0.000 1.239 212 A CA 1.604 53.827 52.037 0.309 0.000 0.629 212 A CB -0.625 18.526 19.000 0.250 0.000 0.906 212 A HN 0.369 nan 8.150 nan 0.000 0.460 213 P HA -0.098 nan 4.420 nan 0.000 0.217 213 P C -1.524 175.979 177.300 0.337 0.000 1.148 213 P CA 1.545 64.839 63.100 0.323 0.000 0.828 213 P CB -0.800 31.076 31.700 0.293 0.000 0.783 214 P HA -0.141 nan 4.420 nan 0.000 0.221 214 P C 0.729 178.087 177.300 0.096 0.000 1.145 214 P CA 1.312 64.514 63.100 0.170 0.000 0.795 214 P CB -0.514 31.208 31.700 0.038 0.000 0.775 215 Y N -1.237 119.243 120.300 0.300 0.000 2.482 215 Y HA 0.336 4.886 4.550 0.000 0.000 0.270 215 Y C 1.347 177.508 175.900 0.434 0.000 1.152 215 Y CA -0.476 57.826 58.100 0.335 0.000 1.292 215 Y CB -0.376 38.229 38.460 0.242 0.000 1.070 215 Y HN -0.177 nan 8.280 nan 0.000 0.528 216 A N 1.144 124.254 122.820 0.483 0.000 2.401 216 A HA 0.615 4.936 4.320 0.001 0.000 0.259 216 A C 0.462 178.145 177.584 0.165 0.000 1.103 216 A CA -0.200 52.053 52.037 0.359 0.000 0.789 216 A CB -0.115 18.974 19.000 0.147 0.000 1.035 216 A HN 0.301 nan 8.150 nan 0.000 0.491 217 A N 3.796 126.623 122.820 0.011 0.000 2.386 217 A HA 0.556 4.877 4.320 0.001 0.000 0.248 217 A C -1.451 175.851 177.584 -0.472 0.000 1.082 217 A CA -1.223 50.360 52.037 -0.756 0.000 0.789 217 A CB -0.168 18.588 19.000 -0.407 0.000 1.025 217 A HN 0.589 nan 8.150 nan 0.000 0.490 218 P HA -0.174 nan 4.420 nan 0.000 0.220 218 P C 1.138 178.374 177.300 -0.107 0.000 1.148 218 P CA 1.470 64.369 63.100 -0.335 0.000 0.803 218 P CB 0.096 31.526 31.700 -0.450 0.000 0.782 219 E N 0.003 120.135 120.200 -0.114 0.000 2.153 219 E HA -0.184 4.166 4.350 0.001 0.000 0.194 219 E C 1.934 178.544 176.600 0.017 0.000 0.988 219 E CA 0.917 57.314 56.400 -0.005 0.000 0.811 219 E CB -1.369 28.345 29.700 0.024 0.000 0.746 219 E HN 0.236 nan 8.360 nan 0.000 0.466 220 L N 0.295 121.489 121.223 -0.048 0.000 2.127 220 L HA -0.132 4.208 4.340 0.001 0.000 0.211 220 L C 1.839 178.418 176.870 -0.486 0.000 1.089 220 L CA 1.472 56.024 54.840 -0.480 0.000 0.757 220 L CB -0.293 41.170 42.059 -0.992 0.000 0.899 220 L HN -0.049 nan 8.230 nan 0.000 0.434 221 F N -1.139 118.740 119.950 -0.118 0.000 2.765 221 F HA 0.142 4.669 4.527 0.000 0.000 0.302 221 F C 1.804 177.554 175.800 -0.083 0.000 1.111 221 F CA 0.235 58.170 58.000 -0.107 0.000 1.359 221 F CB -0.158 38.772 39.000 -0.116 0.000 1.097 221 F HN 0.189 nan 8.300 nan 0.000 0.577 222 Q N -0.844 118.982 119.800 0.043 0.000 2.171 222 Q HA 0.289 4.630 4.340 0.001 0.000 0.218 222 Q C 1.606 177.606 176.000 0.000 0.000 0.822 222 Q CA 0.417 56.234 55.803 0.024 0.000 0.987 222 Q CB 1.103 29.846 28.738 0.010 0.000 1.144 222 Q HN 0.380 nan 8.270 nan 0.000 0.494 223 G N 1.524 110.312 108.800 -0.020 0.000 2.179 223 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 223 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 223 G C 0.259 175.151 174.900 -0.013 0.000 0.977 223 G CA 0.187 45.273 45.100 -0.024 0.000 0.641 223 G HN 0.056 nan 8.290 nan 0.000 0.533 224 K N 0.630 121.028 120.400 -0.003 0.000 2.120 224 K HA 0.369 4.689 4.320 0.001 0.000 0.245 224 K C 0.954 177.575 176.600 0.035 0.000 1.024 224 K CA -0.552 55.742 56.287 0.012 0.000 0.906 224 K CB 0.366 32.872 32.500 0.010 0.000 1.051 224 K HN 0.119 nan 8.250 nan 0.000 0.491 225 K N 1.101 121.520 120.400 0.032 0.000 2.561 225 K HA -0.121 4.199 4.320 0.001 0.000 0.280 225 K C -0.268 176.393 176.600 0.101 0.000 0.975 225 K CA 0.654 56.970 56.287 0.048 0.000 1.024 225 K CB -0.022 32.488 32.500 0.017 0.000 0.883 225 K HN 0.537 nan 8.250 nan 0.000 0.496 226 Y N 2.868 123.142 120.300 -0.044 0.000 2.584 226 Y HA 0.084 4.634 4.550 0.000 0.000 0.358 226 Y C -0.324 175.562 175.900 -0.023 0.000 1.028 226 Y CA -0.333 57.740 58.100 -0.045 0.000 1.148 226 Y CB 0.207 38.626 38.460 -0.068 0.000 1.126 226 Y HN 0.690 nan 8.280 nan 0.000 0.658 227 D N -0.653 119.703 120.400 -0.074 0.000 2.204 227 D HA 0.191 4.831 4.640 0.001 0.000 0.337 227 D C 1.085 177.337 176.300 -0.080 0.000 1.054 227 D CA 0.262 54.235 54.000 -0.045 0.000 0.869 227 D CB -0.347 40.454 40.800 0.001 0.000 1.548 227 D HN 0.425 nan 8.370 nan 0.000 0.530 228 G N 1.459 110.198 108.800 -0.101 0.000 2.667 228 G HA2 0.354 4.315 3.960 0.001 0.000 0.250 228 G HA3 0.354 4.315 3.960 0.001 0.000 0.250 228 G C -1.199 173.609 174.900 -0.154 0.000 1.212 228 G CA -0.786 44.253 45.100 -0.101 0.000 0.874 228 G HN -0.051 nan 8.290 nan 0.000 0.561 229 P HA -0.124 nan 4.420 nan 0.000 0.223 229 P C 1.310 178.549 177.300 -0.102 0.000 1.144 229 P CA 1.135 63.967 63.100 -0.446 0.000 0.783 229 P CB 0.215 31.530 31.700 -0.642 0.000 0.771 230 E N -0.052 120.125 120.200 -0.038 0.000 2.347 230 E HA -0.044 4.307 4.350 0.001 0.000 0.196 230 E C 1.826 178.473 176.600 0.079 0.000 1.008 230 E CA 0.514 56.949 56.400 0.059 0.000 0.852 230 E CB -1.321 28.409 29.700 0.049 0.000 0.783 230 E HN 0.114 nan 8.360 nan 0.000 0.505 231 V N 2.243 122.131 119.914 -0.043 0.000 2.379 231 V HA -0.202 3.918 4.120 0.001 0.000 0.245 231 V C 1.778 177.937 176.094 0.108 0.000 1.044 231 V CA 2.115 64.348 62.300 -0.111 0.000 1.036 231 V CB -0.436 31.117 31.823 -0.449 0.000 0.664 231 V HN 0.134 nan 8.190 nan 0.000 0.453 232 D N -0.037 120.450 120.400 0.144 0.000 2.144 232 D HA -0.132 4.508 4.640 0.001 0.000 0.199 232 D C 2.162 178.621 176.300 0.265 0.000 0.984 232 D CA 1.215 55.355 54.000 0.233 0.000 0.834 232 D CB -0.289 40.729 40.800 0.364 0.000 0.955 232 D HN 0.304 nan 8.370 nan 0.000 0.465 233 V N 0.914 121.021 119.914 0.321 0.000 2.255 233 V HA -0.236 3.884 4.120 0.001 0.000 0.247 233 V C 2.245 178.590 176.094 0.419 0.000 1.051 233 V CA 1.636 64.179 62.300 0.406 0.000 1.018 233 V CB -0.635 31.405 31.823 0.362 0.000 0.641 233 V HN 0.405 nan 8.190 nan 0.000 0.445 234 W N 1.161 122.586 121.300 0.207 0.000 2.317 234 W HA -0.263 4.397 4.660 0.001 0.000 0.318 234 W C 2.599 179.210 176.519 0.153 0.000 1.227 234 W CA 2.432 59.889 57.345 0.186 0.000 1.269 234 W CB -0.529 29.011 29.460 0.134 0.000 1.155 234 W HN 0.347 nan 8.180 nan 0.000 0.484 235 S N 1.294 117.211 115.700 0.362 0.000 2.400 235 S HA -0.199 4.272 4.470 0.001 0.000 0.232 235 S C 1.880 176.526 174.600 0.077 0.000 1.025 235 S CA 1.547 59.916 58.200 0.281 0.000 0.993 235 S CB -0.609 62.774 63.200 0.305 0.000 0.808 235 S HN 0.280 nan 8.310 nan 0.000 0.478 236 L N 0.874 122.073 121.223 -0.039 0.000 2.156 236 L HA -0.011 4.329 4.340 0.001 0.000 0.208 236 L C 2.715 179.245 176.870 -0.567 0.000 1.095 236 L CA 0.957 55.660 54.840 -0.228 0.000 0.770 236 L CB -0.975 40.916 42.059 -0.281 0.000 0.914 236 L HN 0.410 nan 8.230 nan 0.000 0.439 237 G N -0.259 108.131 108.800 -0.683 0.000 2.459 237 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 237 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 237 G C 1.569 176.183 174.900 -0.476 0.000 1.183 237 G CA 0.998 45.739 45.100 -0.598 0.000 0.776 237 G HN 0.182 nan 8.290 nan 0.000 0.552 238 V N 1.070 120.747 119.914 -0.396 0.000 2.392 238 V HA -0.174 3.947 4.120 0.001 0.000 0.249 238 V C 2.778 178.750 176.094 -0.203 0.000 1.059 238 V CA 1.588 63.691 62.300 -0.329 0.000 1.051 238 V CB -0.391 31.254 31.823 -0.297 0.000 0.658 238 V HN 0.391 nan 8.190 nan 0.000 0.455 239 I N -0.719 119.795 120.570 -0.094 0.000 2.179 239 I HA -0.250 3.921 4.170 0.001 0.000 0.242 239 I C 2.395 178.368 176.117 -0.240 0.000 1.088 239 I CA 1.461 62.755 61.300 -0.011 0.000 1.357 239 I CB -0.261 37.805 38.000 0.111 0.000 1.051 239 I HN 0.272 nan 8.210 nan 0.000 0.409 240 L N -0.296 120.598 121.223 -0.549 0.000 2.042 240 L HA -0.301 4.040 4.340 0.001 0.000 0.210 240 L C 2.692 179.222 176.870 -0.568 0.000 1.076 240 L CA 1.874 56.142 54.840 -0.954 0.000 0.749 240 L CB -0.451 40.846 42.059 -1.271 0.000 0.893 240 L HN 0.258 nan 8.230 nan 0.000 0.432 241 Y N 0.969 120.931 120.300 -0.563 0.000 2.165 241 Y HA -0.322 4.228 4.550 0.001 0.000 0.286 241 Y C 2.868 178.562 175.900 -0.344 0.000 1.155 241 Y CA 2.478 60.286 58.100 -0.486 0.000 1.164 241 Y CB -0.386 37.735 38.460 -0.565 0.000 0.978 241 Y HN 0.429 nan 8.280 nan 0.000 0.513 242 T N -1.676 112.814 114.554 -0.107 0.000 2.746 242 T HA -0.215 4.136 4.350 0.001 0.000 0.267 242 T C 1.961 176.582 174.700 -0.132 0.000 1.039 242 T CA 1.665 63.711 62.100 -0.091 0.000 1.142 242 T CB -0.946 67.905 68.868 -0.029 0.000 0.866 242 T HN 0.401 nan 8.240 nan 0.000 0.444 243 L N 1.556 122.683 121.223 -0.159 0.000 2.042 243 L HA -0.037 4.304 4.340 0.001 0.000 0.210 243 L C 3.012 179.809 176.870 -0.122 0.000 1.076 243 L CA 1.639 56.409 54.840 -0.116 0.000 0.749 243 L CB -0.796 41.188 42.059 -0.124 0.000 0.893 243 L HN 0.390 nan 8.230 nan 0.000 0.432 244 V N -4.794 114.992 119.914 -0.213 0.000 3.354 244 V HA 0.056 4.177 4.120 0.001 0.000 0.258 244 V C 2.036 178.043 176.094 -0.145 0.000 1.159 244 V CA 1.115 63.316 62.300 -0.166 0.000 1.125 244 V CB 0.446 32.138 31.823 -0.219 0.000 0.774 244 V HN 0.443 nan 8.190 nan 0.000 0.464 245 S N -0.422 115.129 115.700 -0.250 0.000 2.549 245 S HA 0.396 4.866 4.470 0.001 0.000 0.225 245 S C 1.823 176.352 174.600 -0.118 0.000 1.039 245 S CA 1.032 59.110 58.200 -0.203 0.000 0.942 245 S CB 0.458 63.289 63.200 -0.616 0.000 0.881 245 S HN 1.818 nan 8.310 nan 0.000 0.503 246 G N 1.242 109.969 108.800 -0.122 0.000 2.166 246 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 246 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 246 G C 0.227 175.079 174.900 -0.079 0.000 0.986 246 G CA 0.888 45.936 45.100 -0.086 0.000 0.683 246 G HN 1.759 nan 8.290 nan 0.000 0.527 247 S N -1.842 113.823 115.700 -0.057 0.000 2.819 247 S HA 0.817 5.287 4.470 0.001 0.000 0.299 247 S C -0.600 174.037 174.600 0.061 0.000 1.192 247 S CA -1.009 57.181 58.200 -0.018 0.000 0.847 247 S CB 1.843 65.049 63.200 0.009 0.000 1.224 247 S HN 0.710 nan 8.310 nan 0.000 0.537 248 L N 1.823 123.051 121.223 0.009 0.000 2.325 248 L HA 0.496 4.836 4.340 0.001 0.000 0.279 248 L C -1.455 175.239 176.870 -0.293 0.000 1.054 248 L CA -2.226 52.549 54.840 -0.107 0.000 0.804 248 L CB 1.911 43.897 42.059 -0.122 0.000 1.200 248 L HN 0.610 nan 8.230 nan 0.000 0.436 249 P HA -0.011 nan 4.420 nan 0.000 0.227 249 P C -0.364 176.334 177.300 -1.004 0.000 1.161 249 P CA 0.940 63.161 63.100 -1.463 0.000 0.788 249 P CB 0.286 30.661 31.700 -2.208 0.000 0.822 250 F N 0.013 119.826 119.950 -0.228 0.000 2.579 250 F HA 0.538 5.065 4.527 0.001 0.000 0.325 250 F C -0.015 175.746 175.800 -0.064 0.000 1.162 250 F CA -1.045 56.902 58.000 -0.090 0.000 0.946 250 F CB 1.534 40.534 39.000 -0.001 0.000 1.211 250 F HN -0.283 nan 8.300 nan 0.000 0.447 251 D N 0.679 121.153 120.400 0.124 0.000 2.583 251 D HA 0.779 5.419 4.640 0.001 0.000 0.248 251 D C -0.673 175.662 176.300 0.059 0.000 1.209 251 D CA -0.266 53.777 54.000 0.072 0.000 0.848 251 D CB 2.756 43.575 40.800 0.031 0.000 1.431 251 D HN 0.757 nan 8.370 nan 0.000 0.436 252 G N -0.110 108.718 108.800 0.047 0.000 2.559 252 G HA2 0.234 4.195 3.960 0.001 0.000 0.291 252 G HA3 0.234 4.195 3.960 0.001 0.000 0.291 252 G C -0.215 174.703 174.900 0.030 0.000 1.424 252 G CA -0.363 44.754 45.100 0.028 0.000 0.786 252 G HN 0.329 nan 8.290 nan 0.000 0.485 253 Q N -0.776 119.036 119.800 0.020 0.000 2.331 253 Q HA 0.050 4.391 4.340 0.001 0.000 0.203 253 Q C 0.388 176.401 176.000 0.021 0.000 0.944 253 Q CA 1.257 57.073 55.803 0.022 0.000 0.892 253 Q CB 0.116 28.863 28.738 0.015 0.000 0.983 253 Q HN 0.641 nan 8.270 nan 0.000 0.482 254 N N -2.550 116.157 118.700 0.012 0.000 3.039 254 N HA 0.115 4.856 4.740 0.001 0.000 0.257 254 N C 0.079 175.587 175.510 -0.003 0.000 1.497 254 N CA -0.687 52.368 53.050 0.008 0.000 0.861 254 N CB 0.150 38.636 38.487 -0.002 0.000 1.479 254 N HN -0.307 nan 8.380 nan 0.000 0.547 255 L N 0.043 121.265 121.223 -0.002 0.000 2.013 255 L HA -0.117 4.224 4.340 0.001 0.000 0.212 255 L C 2.196 179.010 176.870 -0.094 0.000 1.073 255 L CA 1.907 56.739 54.840 -0.013 0.000 0.753 255 L CB -1.176 40.897 42.059 0.023 0.000 0.890 255 L HN 0.871 nan 8.230 nan 0.000 0.432 256 K N -0.115 120.240 120.400 -0.074 0.000 2.026 256 K HA -0.211 4.109 4.320 0.001 0.000 0.208 256 K C 2.036 178.563 176.600 -0.122 0.000 1.048 256 K CA 1.471 57.697 56.287 -0.101 0.000 0.929 256 K CB 0.026 32.490 32.500 -0.061 0.000 0.713 256 K HN 0.294 nan 8.250 nan 0.000 0.439 257 E N 0.646 120.798 120.200 -0.080 0.000 2.051 257 E HA -0.188 4.162 4.350 0.001 0.000 0.192 257 E C 2.086 178.632 176.600 -0.090 0.000 0.991 257 E CA 0.783 57.144 56.400 -0.065 0.000 0.799 257 E CB -0.043 29.640 29.700 -0.028 0.000 0.748 257 E HN 0.260 nan 8.360 nan 0.000 0.449 258 L N 1.510 122.676 121.223 -0.095 0.000 2.012 258 L HA -0.219 4.121 4.340 0.001 0.000 0.210 258 L C 2.521 179.217 176.870 -0.291 0.000 1.073 258 L CA 1.815 56.593 54.840 -0.104 0.000 0.748 258 L CB -0.737 41.302 42.059 -0.033 0.000 0.891 258 L HN 0.150 nan 8.230 nan 0.000 0.431 259 R N -0.377 119.805 120.500 -0.530 0.000 2.081 259 R HA -0.169 4.171 4.340 0.001 0.000 0.235 259 R C 1.974 177.991 176.300 -0.472 0.000 1.131 259 R CA 1.428 56.986 56.100 -0.903 0.000 0.960 259 R CB 0.029 29.701 30.300 -1.046 0.000 0.856 259 R HN 0.418 nan 8.270 nan 0.000 0.436 260 E N 0.729 120.765 120.200 -0.272 0.000 2.077 260 E HA -0.185 4.165 4.350 0.001 0.000 0.193 260 E C 2.091 178.618 176.600 -0.122 0.000 0.989 260 E CA 1.166 57.469 56.400 -0.162 0.000 0.800 260 E CB -0.264 29.377 29.700 -0.099 0.000 0.746 260 E HN 0.438 nan 8.360 nan 0.000 0.452 261 R N 0.539 120.986 120.500 -0.088 0.000 2.081 261 R HA -0.053 4.288 4.340 0.001 0.000 0.235 261 R C 2.527 178.766 176.300 -0.102 0.000 1.131 261 R CA 1.173 57.284 56.100 0.018 0.000 0.960 261 R CB -0.591 29.793 30.300 0.140 0.000 0.856 261 R HN 0.051 nan 8.270 nan 0.000 0.436 262 V N 1.826 121.559 119.914 -0.301 0.000 2.307 262 V HA -0.200 3.920 4.120 0.001 0.000 0.245 262 V C 2.378 178.264 176.094 -0.346 0.000 1.045 262 V CA 1.577 63.550 62.300 -0.545 0.000 1.024 262 V CB -0.421 31.185 31.823 -0.363 0.000 0.651 262 V HN 0.269 nan 8.190 nan 0.000 0.449 263 L N -0.485 120.594 121.223 -0.241 0.000 2.275 263 L HA -0.149 4.191 4.340 0.001 0.000 0.215 263 L C 2.640 179.462 176.870 -0.081 0.000 1.119 263 L CA 1.384 56.136 54.840 -0.146 0.000 0.790 263 L CB -0.483 41.503 42.059 -0.122 0.000 0.919 263 L HN 0.271 nan 8.230 nan 0.000 0.443 264 R N 0.150 120.611 120.500 -0.065 0.000 2.093 264 R HA -0.035 4.305 4.340 0.001 0.000 0.224 264 R C 1.589 177.927 176.300 0.064 0.000 1.101 264 R CA 0.983 57.083 56.100 0.000 0.000 0.979 264 R CB -0.032 30.275 30.300 0.013 0.000 0.877 264 R HN 0.335 nan 8.270 nan 0.000 0.441 265 G N 0.985 109.840 108.800 0.093 0.000 2.168 265 G HA2 -0.378 3.582 3.960 0.001 0.000 0.263 265 G HA3 -0.378 3.582 3.960 0.001 0.000 0.263 265 G C -0.321 174.817 174.900 0.395 0.000 0.977 265 G CA 0.949 46.225 45.100 0.294 0.000 0.659 265 G HN 0.484 nan 8.290 nan 0.000 0.533 266 K N -0.143 120.419 120.400 0.270 0.000 2.183 266 K HA 0.706 5.027 4.320 0.001 0.000 0.274 266 K C -0.127 176.499 176.600 0.044 0.000 1.009 266 K CA -1.074 55.221 56.287 0.014 0.000 0.888 266 K CB 0.885 33.343 32.500 -0.069 0.000 1.078 266 K HN 0.668 nan 8.250 nan 0.000 0.459 267 Y N -0.877 119.383 120.300 -0.067 0.000 2.562 267 Y HA 0.549 5.099 4.550 0.000 0.000 0.343 267 Y C -0.363 175.444 175.900 -0.155 0.000 1.025 267 Y CA -1.694 56.220 58.100 -0.311 0.000 1.082 267 Y CB 1.116 39.129 38.460 -0.744 0.000 1.264 267 Y HN 0.454 nan 8.280 nan 0.000 0.478 268 R N 1.968 122.516 120.500 0.080 0.000 2.489 268 R HA 0.309 4.649 4.340 0.001 0.000 0.287 268 R C -0.773 175.681 176.300 0.255 0.000 1.053 268 R CA -0.010 56.158 56.100 0.113 0.000 1.036 268 R CB 0.267 30.619 30.300 0.088 0.000 0.966 268 R HN 0.686 nan 8.270 nan 0.000 0.432 269 I N 5.965 126.614 120.570 0.131 0.000 2.379 269 I HA 0.140 4.311 4.170 0.001 0.000 0.290 269 I C -1.721 174.335 176.117 -0.102 0.000 1.063 269 I CA -1.967 59.368 61.300 0.058 0.000 1.351 269 I CB 0.881 38.895 38.000 0.024 0.000 1.410 269 I HN 0.315 nan 8.210 nan 0.000 0.505 270 P HA 0.048 nan 4.420 nan 0.000 0.276 270 P C 0.612 177.491 177.300 -0.701 0.000 1.230 270 P CA -0.415 62.302 63.100 -0.638 0.000 0.776 270 P CB 0.355 31.313 31.700 -1.238 0.000 0.888 271 F N 2.070 121.759 119.950 -0.436 0.000 2.236 271 F HA -0.139 4.389 4.527 0.001 0.000 0.302 271 F C 0.726 176.415 175.800 -0.185 0.000 1.073 271 F CA 0.185 58.053 58.000 -0.219 0.000 1.336 271 F CB -1.724 37.232 39.000 -0.073 0.000 1.040 271 F HN 0.245 nan 8.300 nan 0.000 0.507 275 T N -1.231 113.350 114.554 0.044 0.000 2.821 275 T HA -0.041 4.310 4.350 0.001 0.000 0.267 275 T C 1.101 175.831 174.700 0.049 0.000 1.046 275 T CA 1.769 63.890 62.100 0.035 0.000 1.139 275 T CB -0.859 68.034 68.868 0.042 0.000 0.871 275 T HN 0.571 nan 8.240 nan 0.000 0.454 276 D N 0.806 121.272 120.400 0.109 0.000 2.127 276 D HA -0.129 4.511 4.640 0.001 0.000 0.190 276 D C 2.376 178.719 176.300 0.071 0.000 1.000 276 D CA 1.378 55.486 54.000 0.180 0.000 0.839 276 D CB -1.043 39.974 40.800 0.362 0.000 0.955 276 D HN 0.493 nan 8.370 nan 0.000 0.446 277 C N 1.224 120.468 119.300 -0.094 0.000 2.413 277 C HA -0.117 4.343 4.460 0.001 0.000 0.276 277 C C 2.501 177.275 174.990 -0.360 0.000 1.236 277 C CA 0.994 59.624 59.018 -0.647 0.000 1.735 277 C CB -0.840 26.489 27.740 -0.684 0.000 2.031 277 C HN 0.270 nan 8.230 nan 0.000 0.474 278 E N 0.750 120.847 120.200 -0.171 0.000 2.106 278 E HA -0.155 4.195 4.350 0.001 0.000 0.192 278 E C 1.816 178.410 176.600 -0.011 0.000 0.984 278 E CA 1.128 57.485 56.400 -0.072 0.000 0.806 278 E CB -0.496 29.198 29.700 -0.011 0.000 0.750 278 E HN 0.651 nan 8.360 nan 0.000 0.458 279 N N 0.991 119.687 118.700 -0.006 0.000 2.149 279 N HA -0.180 4.561 4.740 0.001 0.000 0.188 279 N C 1.923 177.438 175.510 0.009 0.000 1.019 279 N CA 0.813 53.875 53.050 0.020 0.000 0.857 279 N CB -0.423 38.087 38.487 0.038 0.000 0.997 279 N HN 0.205 nan 8.380 nan 0.000 0.426 280 L N 0.927 122.137 121.223 -0.020 0.000 2.109 280 L HA 0.069 4.410 4.340 0.001 0.000 0.207 280 L C 1.950 178.847 176.870 0.044 0.000 1.086 280 L CA 1.053 55.891 54.840 -0.003 0.000 0.760 280 L CB -0.546 41.532 42.059 0.030 0.000 0.910 280 L HN 0.065 nan 8.230 nan 0.000 0.437 281 L N -0.315 120.903 121.223 -0.009 0.000 2.043 281 L HA -0.285 4.056 4.340 0.001 0.000 0.212 281 L C 2.598 179.534 176.870 0.111 0.000 1.075 281 L CA 1.709 56.564 54.840 0.024 0.000 0.752 281 L CB -0.592 41.361 42.059 -0.177 0.000 0.891 281 L HN 0.272 nan 8.230 nan 0.000 0.432 282 K N 0.016 120.485 120.400 0.114 0.000 2.211 282 K HA -0.214 4.106 4.320 0.001 0.000 0.204 282 K C 1.988 178.625 176.600 0.061 0.000 1.047 282 K CA 1.361 57.720 56.287 0.121 0.000 0.935 282 K CB -0.026 32.528 32.500 0.091 0.000 0.728 282 K HN 0.278 nan 8.250 nan 0.000 0.452 283 K N -0.783 119.599 120.400 -0.030 0.000 2.366 283 K HA -0.015 4.305 4.320 0.001 0.000 0.198 283 K C 1.376 177.861 176.600 -0.193 0.000 1.044 283 K CA 0.765 56.964 56.287 -0.147 0.000 0.973 283 K CB 0.163 32.495 32.500 -0.279 0.000 0.767 283 K HN 0.036 nan 8.250 nan 0.000 0.475 284 F N 0.258 120.223 119.950 0.026 0.000 2.383 284 F HA 0.133 4.660 4.527 0.001 0.000 0.287 284 F C 0.979 176.767 175.800 -0.019 0.000 1.069 284 F CA 0.216 58.224 58.000 0.013 0.000 1.402 284 F CB 0.137 39.111 39.000 -0.043 0.000 1.116 284 F HN -0.204 nan 8.300 nan 0.000 0.549 285 L N 2.091 123.370 121.223 0.092 0.000 2.583 285 L HA 0.249 4.589 4.340 0.001 0.000 0.239 285 L C -0.724 176.290 176.870 0.239 0.000 1.347 285 L CA 0.020 54.761 54.840 -0.165 0.000 1.246 285 L CB -0.814 41.113 42.059 -0.220 0.000 1.496 285 L HN 0.048 nan 8.230 nan 0.000 0.413 286 I N 0.274 121.085 120.570 0.401 0.000 2.321 286 I HA 0.101 4.271 4.170 0.001 0.000 0.291 286 I C 1.239 177.641 176.117 0.475 0.000 0.998 286 I CA -0.483 61.039 61.300 0.370 0.000 1.227 286 I CB 1.963 40.097 38.000 0.224 0.000 1.368 286 I HN 0.350 nan 8.210 nan 0.000 0.466 287 L N 4.203 125.636 121.223 0.351 0.000 1.971 287 L HA -0.178 4.162 4.340 0.001 0.000 0.215 287 L C 1.390 178.302 176.870 0.070 0.000 1.072 287 L CA 1.248 56.184 54.840 0.160 0.000 0.758 287 L CB -0.484 41.634 42.059 0.098 0.000 0.889 287 L HN 0.677 nan 8.230 nan 0.000 0.433 288 N N 0.896 119.645 118.700 0.081 0.000 2.429 288 N HA -0.013 4.727 4.740 0.001 0.000 0.271 288 N C -1.668 173.881 175.510 0.066 0.000 1.272 288 N CA -1.249 51.832 53.050 0.052 0.000 0.921 288 N CB 1.206 39.723 38.487 0.050 0.000 1.128 288 N HN -0.034 nan 8.380 nan 0.000 0.481 289 P HA -0.154 nan 4.420 nan 0.000 0.215 289 P C 1.090 178.419 177.300 0.048 0.000 1.153 289 P CA 1.406 64.531 63.100 0.041 0.000 0.853 289 P CB -0.026 31.670 31.700 -0.005 0.000 0.788 290 S N -0.982 114.739 115.700 0.034 0.000 2.515 290 S HA -0.011 4.459 4.470 0.001 0.000 0.231 290 S C 1.638 176.262 174.600 0.040 0.000 0.987 290 S CA 0.613 58.831 58.200 0.031 0.000 0.936 290 S CB -0.765 62.447 63.200 0.022 0.000 0.766 290 S HN 0.160 nan 8.310 nan 0.000 0.528 291 K N 0.890 121.321 120.400 0.052 0.000 2.417 291 K HA 0.195 4.515 4.320 0.001 0.000 0.196 291 K C 0.018 176.658 176.600 0.066 0.000 1.023 291 K CA -0.118 56.202 56.287 0.055 0.000 1.122 291 K CB 0.288 32.821 32.500 0.056 0.000 0.850 291 K HN 0.388 nan 8.250 nan 0.000 0.521 292 R N 0.680 121.228 120.500 0.080 0.000 2.349 292 R HA 0.197 4.537 4.340 0.001 0.000 0.299 292 R C 0.496 176.831 176.300 0.058 0.000 1.027 292 R CA -0.408 55.746 56.100 0.091 0.000 0.958 292 R CB 1.177 31.565 30.300 0.146 0.000 1.047 292 R HN 0.013 nan 8.270 nan 0.000 0.468 293 G N 1.101 109.916 108.800 0.026 0.000 2.569 293 G HA2 0.116 4.076 3.960 0.001 0.000 0.249 293 G HA3 0.116 4.076 3.960 0.001 0.000 0.249 293 G C 0.221 175.139 174.900 0.030 0.000 1.216 293 G CA -0.480 44.625 45.100 0.009 0.000 0.845 293 G HN 0.611 nan 8.290 nan 0.000 0.568 294 T N -0.438 114.137 114.554 0.035 0.000 2.900 294 T HA 0.117 4.468 4.350 0.001 0.000 0.307 294 T C 1.697 176.424 174.700 0.044 0.000 1.065 294 T CA -0.559 61.578 62.100 0.062 0.000 1.105 294 T CB 0.847 69.746 68.868 0.052 0.000 0.979 294 T HN 0.275 nan 8.240 nan 0.000 0.544 295 L N 0.663 121.933 121.223 0.077 0.000 2.131 295 L HA -0.060 4.280 4.340 0.001 0.000 0.210 295 L C 2.986 179.860 176.870 0.007 0.000 1.092 295 L CA 1.720 56.581 54.840 0.035 0.000 0.759 295 L CB -0.674 41.390 42.059 0.009 0.000 0.903 295 L HN 0.916 nan 8.230 nan 0.000 0.435 296 E N -0.118 120.093 120.200 0.018 0.000 2.097 296 E HA -0.282 4.068 4.350 0.001 0.000 0.196 296 E C 2.246 178.850 176.600 0.006 0.000 1.000 296 E CA 1.352 57.760 56.400 0.014 0.000 0.804 296 E CB 0.117 29.829 29.700 0.020 0.000 0.740 296 E HN 0.418 nan 8.360 nan 0.000 0.454 297 Q N 0.272 120.073 119.800 0.001 0.000 2.083 297 Q HA -0.018 4.322 4.340 0.001 0.000 0.198 297 Q C 1.409 177.392 176.000 -0.029 0.000 0.969 297 Q CA 0.680 56.477 55.803 -0.009 0.000 0.838 297 Q CB -0.103 28.630 28.738 -0.008 0.000 0.900 297 Q HN 0.389 nan 8.270 nan 0.000 0.436 301 D N 1.525 121.961 120.400 0.059 0.000 2.548 301 D HA -0.083 4.557 4.640 0.001 0.000 0.231 301 D C 1.254 177.631 176.300 0.129 0.000 1.142 301 D CA 0.355 54.411 54.000 0.093 0.000 0.866 301 D CB 1.001 41.879 40.800 0.129 0.000 1.190 301 D HN 0.026 nan 8.370 nan 0.000 0.469 302 R N 3.434 124.013 120.500 0.132 0.000 2.091 302 R HA -0.059 4.281 4.340 0.001 0.000 0.238 302 R C 0.275 176.682 176.300 0.179 0.000 1.136 302 R CA 1.183 57.361 56.100 0.129 0.000 0.959 302 R CB -0.730 29.638 30.300 0.114 0.000 0.856 302 R HN 0.684 nan 8.270 nan 0.000 0.437 306 V N 1.302 121.194 119.914 -0.036 0.000 2.557 306 V HA 0.182 4.303 4.120 0.001 0.000 0.301 306 V C 1.664 177.724 176.094 -0.057 0.000 1.026 306 V CA 1.856 64.114 62.300 -0.069 0.000 1.137 306 V CB 0.367 32.090 31.823 -0.167 0.000 0.917 306 V HN 0.658 nan 8.190 nan 0.000 0.484 307 G N 4.018 112.758 108.800 -0.100 0.000 2.168 307 G HA2 -0.263 3.697 3.960 0.001 0.000 0.263 307 G HA3 -0.263 3.697 3.960 0.001 0.000 0.263 307 G C 0.341 174.999 174.900 -0.403 0.000 0.977 307 G CA 0.432 45.399 45.100 -0.222 0.000 0.659 307 G HN 0.895 nan 8.290 nan 0.000 0.533 308 H N -0.441 118.592 119.070 -0.062 0.000 2.587 308 H HA 0.312 4.868 4.556 0.001 0.000 0.245 308 H C 1.352 176.662 175.328 -0.031 0.000 1.238 308 H CA 0.040 56.060 56.048 -0.045 0.000 0.963 308 H CB 0.654 30.388 29.762 -0.047 0.000 1.904 308 H HN 0.407 nan 8.280 nan 0.000 0.584 309 E N 0.481 120.691 120.200 0.018 0.000 2.153 309 E HA -0.109 4.241 4.350 0.001 0.000 0.194 309 E C 0.627 177.239 176.600 0.018 0.000 0.988 309 E CA 0.998 57.407 56.400 0.015 0.000 0.811 309 E CB 0.244 29.939 29.700 -0.008 0.000 0.746 309 E HN 0.318 nan 8.360 nan 0.000 0.466 310 D N -0.283 120.125 120.400 0.013 0.000 2.460 310 D HA 0.048 4.688 4.640 0.001 0.000 0.229 310 D C -0.259 176.058 176.300 0.029 0.000 1.170 310 D CA 0.310 54.319 54.000 0.014 0.000 0.827 310 D CB 0.393 41.194 40.800 0.001 0.000 0.973 310 D HN 0.032 nan 8.370 nan 0.000 0.496 311 D N 0.132 120.563 120.400 0.052 0.000 3.120 311 D HA -0.050 4.590 4.640 0.001 0.000 0.331 311 D C -0.363 175.975 176.300 0.064 0.000 1.595 311 D CA -0.295 53.748 54.000 0.071 0.000 0.771 311 D CB 0.077 40.955 40.800 0.129 0.000 1.274 311 D HN -0.134 nan 8.370 nan 0.000 0.503 312 E N 0.850 121.075 120.200 0.042 0.000 2.708 312 E HA -0.086 4.264 4.350 0.001 0.000 0.260 312 E C 0.041 176.642 176.600 0.001 0.000 0.937 312 E CA 0.055 56.470 56.400 0.024 0.000 0.953 312 E CB 0.632 30.345 29.700 0.021 0.000 0.915 312 E HN 0.281 nan 8.360 nan 0.000 0.487 313 L N 5.304 126.512 121.223 -0.025 0.000 2.559 313 L HA -0.027 4.313 4.340 0.001 0.000 0.274 313 L C -0.254 176.616 176.870 -0.001 0.000 1.205 313 L CA 1.168 55.988 54.840 -0.033 0.000 0.907 313 L CB 0.120 42.147 42.059 -0.054 0.000 1.153 313 L HN 0.301 nan 8.230 nan 0.000 0.490 314 K N 5.038 125.445 120.400 0.012 0.000 2.435 314 K HA 0.537 4.857 4.320 0.001 0.000 0.251 314 K C -2.488 174.143 176.600 0.051 0.000 0.954 314 K CA -1.888 54.413 56.287 0.024 0.000 0.820 314 K CB 1.578 34.088 32.500 0.016 0.000 1.292 314 K HN 0.324 nan 8.250 nan 0.000 0.436 315 P HA -0.053 nan 4.420 nan 0.000 0.261 315 P C -0.630 176.753 177.300 0.140 0.000 1.183 315 P CA 0.100 63.260 63.100 0.100 0.000 0.761 315 P CB -0.022 31.721 31.700 0.072 0.000 0.785 316 Y N 4.301 124.643 120.300 0.070 0.000 2.702 316 Y HA 0.173 4.723 4.550 0.000 0.000 0.336 316 Y C 0.218 176.154 175.900 0.061 0.000 1.235 316 Y CA 0.156 58.282 58.100 0.042 0.000 1.492 316 Y CB 0.462 38.962 38.460 0.066 0.000 1.308 316 Y HN 0.202 nan 8.280 nan 0.000 0.589 317 V N 6.839 126.424 119.914 -0.548 0.000 2.448 317 V HA 0.396 4.517 4.120 0.001 0.000 0.295 317 V C -0.794 174.864 176.094 -0.726 0.000 1.025 317 V CA -0.681 61.380 62.300 -0.397 0.000 0.859 317 V CB 1.175 32.875 31.823 -0.205 0.000 0.988 317 V HN 0.859 nan 8.190 nan 0.000 0.431 318 E N 6.597 126.587 120.200 -0.350 0.000 2.354 318 E HA 0.480 4.831 4.350 0.001 0.000 0.269 318 E C -2.492 174.008 176.600 -0.167 0.000 1.036 318 E CA -1.717 54.539 56.400 -0.240 0.000 0.876 318 E CB 0.145 29.928 29.700 0.138 0.000 1.009 318 E HN 0.573 nan 8.360 nan 0.000 0.416 319 P HA -0.029 nan 4.420 nan 0.000 0.267 319 P C -0.627 176.633 177.300 -0.067 0.000 1.201 319 P CA 0.011 63.055 63.100 -0.093 0.000 0.775 319 P CB 0.368 32.036 31.700 -0.053 0.000 0.854 320 L N 3.640 124.816 121.223 -0.077 0.000 2.439 320 L HA 0.220 4.560 4.340 0.001 0.000 0.269 320 L C -1.513 175.272 176.870 -0.143 0.000 1.179 320 L CA -1.614 53.172 54.840 -0.090 0.000 0.828 320 L CB -0.715 41.294 42.059 -0.082 0.000 1.106 320 L HN 0.356 nan 8.230 nan 0.000 0.467 321 P HA -0.060 nan 4.420 nan 0.000 0.261 321 P C -0.965 176.042 177.300 -0.488 0.000 1.183 321 P CA 0.056 62.828 63.100 -0.547 0.000 0.761 321 P CB 0.471 31.618 31.700 -0.921 0.000 0.785 322 D N 2.708 122.912 120.400 -0.327 0.000 2.514 322 D HA 0.120 4.760 4.640 0.001 0.000 0.267 322 D C -0.380 176.003 176.300 0.139 0.000 1.165 322 D CA -0.523 53.425 54.000 -0.087 0.000 0.958 322 D CB -0.243 40.573 40.800 0.026 0.000 0.992 322 D HN 0.145 nan 8.370 nan 0.000 0.506 323 Y N 1.173 121.514 120.300 0.068 0.000 2.493 323 Y HA 0.314 4.864 4.550 0.000 0.000 0.275 323 Y C 0.815 176.678 175.900 -0.061 0.000 1.183 323 Y CA -0.207 57.857 58.100 -0.060 0.000 1.258 323 Y CB 0.354 38.740 38.460 -0.124 0.000 1.108 323 Y HN 0.168 nan 8.280 nan 0.000 0.521 324 K N -0.172 120.353 120.400 0.208 0.000 2.895 324 K HA 0.080 4.400 4.320 0.001 0.000 0.200 324 K C -0.717 175.983 176.600 0.167 0.000 1.133 324 K CA -0.210 56.163 56.287 0.144 0.000 1.060 324 K CB 0.529 33.078 32.500 0.083 0.000 0.735 324 K HN -0.102 nan 8.250 nan 0.000 0.451 325 D N 2.003 122.564 120.400 0.267 0.000 2.356 325 D HA 0.005 4.645 4.640 0.001 0.000 0.272 325 D C -1.656 174.721 176.300 0.128 0.000 1.337 325 D CA -1.721 52.375 54.000 0.161 0.000 0.970 325 D CB 1.093 41.948 40.800 0.091 0.000 1.092 325 D HN -0.013 nan 8.370 nan 0.000 0.516 326 P HA -0.187 nan 4.420 nan 0.000 0.216 326 P C 1.338 178.668 177.300 0.051 0.000 1.150 326 P CA 0.970 64.108 63.100 0.063 0.000 0.843 326 P CB 0.129 31.853 31.700 0.041 0.000 0.787 327 R N 0.165 120.683 120.500 0.030 0.000 2.070 327 R HA -0.118 4.223 4.340 0.001 0.000 0.233 327 R C 2.254 178.562 176.300 0.014 0.000 1.137 327 R CA 1.659 57.766 56.100 0.012 0.000 0.945 327 R CB -0.344 29.950 30.300 -0.010 0.000 0.845 327 R HN 0.053 nan 8.270 nan 0.000 0.430 328 R N -0.529 119.969 120.500 -0.004 0.000 2.090 328 R HA -0.028 4.312 4.340 0.001 0.000 0.228 328 R C 2.297 178.660 176.300 0.105 0.000 1.110 328 R CA 1.848 57.935 56.100 -0.021 0.000 0.973 328 R CB -0.212 29.933 30.300 -0.258 0.000 0.869 328 R HN 0.347 nan 8.270 nan 0.000 0.440 329 T N 0.678 115.337 114.554 0.177 0.000 2.684 329 T HA -0.167 4.183 4.350 0.001 0.000 0.267 329 T C 1.546 176.313 174.700 0.111 0.000 1.036 329 T CA 1.455 63.656 62.100 0.168 0.000 1.148 329 T CB -0.145 68.806 68.868 0.140 0.000 0.863 329 T HN 0.159 nan 8.240 nan 0.000 0.436 330 E N 0.395 120.644 120.200 0.082 0.000 2.112 330 E HA 0.196 4.546 4.350 0.001 0.000 0.190 330 E C 0.978 177.616 176.600 0.063 0.000 0.979 330 E CA 0.073 56.511 56.400 0.063 0.000 0.814 330 E CB -0.453 29.274 29.700 0.045 0.000 0.762 330 E HN 0.425 nan 8.360 nan 0.000 0.460 337 Y N 1.503 121.804 120.300 0.001 0.000 2.387 337 Y HA 0.623 5.173 4.550 0.001 0.000 0.336 337 Y C 1.069 176.970 175.900 0.001 0.000 1.067 337 Y CA -0.686 57.415 58.100 0.002 0.000 1.114 337 Y CB 1.811 40.278 38.460 0.011 0.000 1.208 337 Y HN 0.159 nan 8.280 nan 0.000 0.458 338 T N -0.698 113.958 114.554 0.170 0.000 2.897 338 T HA 0.322 4.672 4.350 0.001 0.000 0.294 338 T C 1.103 175.847 174.700 0.073 0.000 1.004 338 T CA -0.718 61.435 62.100 0.089 0.000 1.106 338 T CB 1.117 70.018 68.868 0.054 0.000 0.949 338 T HN 0.739 nan 8.240 nan 0.000 0.520 339 R N 0.983 121.512 120.500 0.049 0.000 2.096 339 R HA -0.177 4.164 4.340 0.001 0.000 0.240 339 R C 2.445 178.746 176.300 0.002 0.000 1.139 339 R CA 2.204 58.321 56.100 0.027 0.000 0.952 339 R CB -0.369 29.946 30.300 0.025 0.000 0.854 339 R HN 0.930 nan 8.270 nan 0.000 0.436 340 E N 0.835 121.037 120.200 0.005 0.000 2.077 340 E HA -0.248 4.102 4.350 0.001 0.000 0.193 340 E C 1.923 178.507 176.600 -0.026 0.000 0.989 340 E CA 1.740 58.134 56.400 -0.009 0.000 0.800 340 E CB 0.063 29.762 29.700 -0.002 0.000 0.746 340 E HN 0.523 nan 8.360 nan 0.000 0.452 341 E N 0.409 120.602 120.200 -0.011 0.000 2.150 341 E HA -0.194 4.156 4.350 0.001 0.000 0.193 341 E C 2.155 178.705 176.600 -0.084 0.000 0.985 341 E CA 1.157 57.542 56.400 -0.024 0.000 0.814 341 E CB -0.382 29.332 29.700 0.024 0.000 0.752 341 E HN 0.373 nan 8.360 nan 0.000 0.466 342 I N 1.189 121.701 120.570 -0.096 0.000 2.127 342 I HA -0.302 3.869 4.170 0.001 0.000 0.241 342 I C 2.904 178.874 176.117 -0.246 0.000 1.075 342 I CA 1.678 62.866 61.300 -0.187 0.000 1.334 342 I CB -0.370 37.547 38.000 -0.139 0.000 1.040 342 I HN 0.197 nan 8.210 nan 0.000 0.405 343 Q N 0.264 119.964 119.800 -0.167 0.000 2.079 343 Q HA -0.221 4.119 4.340 0.001 0.000 0.200 343 Q C 1.829 177.721 176.000 -0.180 0.000 0.974 343 Q CA 1.601 57.307 55.803 -0.162 0.000 0.840 343 Q CB -0.033 28.661 28.738 -0.073 0.000 0.898 343 Q HN 0.469 nan 8.270 nan 0.000 0.430 344 D N -0.320 119.999 120.400 -0.134 0.000 2.117 344 D HA -0.090 4.550 4.640 0.001 0.000 0.198 344 D C 1.949 178.150 176.300 -0.166 0.000 0.982 344 D CA 1.053 54.983 54.000 -0.117 0.000 0.828 344 D CB -0.172 40.585 40.800 -0.071 0.000 0.967 344 D HN 0.009 nan 8.370 nan 0.000 0.464 345 S N -0.127 115.458 115.700 -0.193 0.000 2.399 345 S HA -0.059 4.411 4.470 0.001 0.000 0.231 345 S C 2.040 176.434 174.600 -0.343 0.000 1.022 345 S CA 0.570 58.637 58.200 -0.221 0.000 0.983 345 S CB -0.039 63.037 63.200 -0.207 0.000 0.803 345 S HN 0.214 nan 8.310 nan 0.000 0.480 346 L N 0.297 121.231 121.223 -0.482 0.000 2.084 346 L HA 0.026 4.367 4.340 0.001 0.000 0.202 346 L C 2.342 178.651 176.870 -0.934 0.000 1.074 346 L CA 0.558 54.903 54.840 -0.826 0.000 0.757 346 L CB -0.648 40.798 42.059 -1.022 0.000 0.918 346 L HN 0.130 nan 8.230 nan 0.000 0.444 347 V N 0.424 119.981 119.914 -0.595 0.000 2.282 347 V HA -0.269 3.852 4.120 0.001 0.000 0.249 347 V C 2.305 178.295 176.094 -0.173 0.000 1.057 347 V CA 2.179 64.322 62.300 -0.262 0.000 1.032 347 V CB -1.211 30.567 31.823 -0.074 0.000 0.645 347 V HN 0.605 nan 8.190 nan 0.000 0.447 348 G N -1.323 107.378 108.800 -0.164 0.000 2.848 348 G HA2 -0.037 3.923 3.960 0.001 0.000 0.208 348 G HA3 -0.037 3.923 3.960 0.001 0.000 0.208 348 G C 0.516 175.365 174.900 -0.085 0.000 1.152 348 G CA -0.019 45.028 45.100 -0.088 0.000 0.789 348 G HN 0.488 nan 8.290 nan 0.000 0.531 349 Q N -1.099 118.592 119.800 -0.183 0.000 2.443 349 Q HA -0.192 4.149 4.340 0.001 0.000 0.337 349 Q C 1.257 177.227 176.000 -0.049 0.000 1.401 349 Q CA 0.566 56.273 55.803 -0.160 0.000 0.943 349 Q CB -1.136 27.610 28.738 0.013 0.000 1.177 349 Q HN 0.544 nan 8.270 nan 0.000 0.394 350 R N -0.813 119.607 120.500 -0.133 0.000 2.246 350 R HA 0.035 4.375 4.340 0.001 0.000 0.199 350 R C 0.129 176.498 176.300 0.114 0.000 0.984 350 R CA 0.396 56.493 56.100 -0.005 0.000 1.015 350 R CB 0.258 30.527 30.300 -0.052 0.000 0.930 350 R HN 0.442 nan 8.270 nan 0.000 0.475 351 Y N 0.582 120.871 120.300 -0.018 0.000 3.305 351 Y HA -0.369 4.181 4.550 0.001 0.000 0.214 351 Y C 0.002 175.923 175.900 0.034 0.000 1.185 351 Y CA 0.510 58.622 58.100 0.020 0.000 1.326 351 Y CB -2.325 36.148 38.460 0.021 0.000 1.367 351 Y HN 0.353 nan 8.280 nan 0.000 0.588 352 N N -0.040 118.709 118.700 0.081 0.000 2.495 352 N HA 0.129 4.869 4.740 0.001 0.000 0.294 352 N C 1.289 176.841 175.510 0.070 0.000 1.276 352 N CA 0.103 53.199 53.050 0.078 0.000 0.973 352 N CB 0.090 38.599 38.487 0.037 0.000 1.143 352 N HN 0.275 nan 8.380 nan 0.000 0.589 353 E N -0.101 120.143 120.200 0.072 0.000 2.153 353 E HA -0.079 4.271 4.350 0.001 0.000 0.194 353 E C 0.175 176.764 176.600 -0.019 0.000 0.988 353 E CA 0.571 57.018 56.400 0.078 0.000 0.811 353 E CB -0.407 29.354 29.700 0.102 0.000 0.746 353 E HN 0.355 nan 8.360 nan 0.000 0.466 357 T N -0.436 114.076 114.554 -0.071 0.000 2.665 357 T HA -0.184 4.166 4.350 0.001 0.000 0.268 357 T C 1.666 176.348 174.700 -0.030 0.000 1.035 357 T CA 2.307 64.382 62.100 -0.041 0.000 1.151 357 T CB -0.460 68.408 68.868 -0.000 0.000 0.862 357 T HN 0.466 nan 8.240 nan 0.000 0.438 358 Y N 1.415 121.630 120.300 -0.141 0.000 2.145 358 Y HA -0.095 4.455 4.550 0.001 0.000 0.286 358 Y C 2.076 177.938 175.900 -0.063 0.000 1.145 358 Y CA 1.209 59.251 58.100 -0.097 0.000 1.148 358 Y CB -0.398 37.998 38.460 -0.105 0.000 0.981 358 Y HN 0.137 nan 8.280 nan 0.000 0.507 359 L N -0.646 120.636 121.223 0.098 0.000 1.994 359 L HA -0.272 4.069 4.340 0.001 0.000 0.208 359 L C 2.470 179.263 176.870 -0.128 0.000 1.071 359 L CA 1.499 56.369 54.840 0.049 0.000 0.745 359 L CB -0.833 41.357 42.059 0.217 0.000 0.892 359 L HN 0.280 nan 8.230 nan 0.000 0.431 360 L N -0.365 120.695 121.223 -0.271 0.000 2.127 360 L HA -0.246 4.094 4.340 0.001 0.000 0.211 360 L C 2.434 179.175 176.870 -0.215 0.000 1.089 360 L CA 0.994 55.596 54.840 -0.396 0.000 0.757 360 L CB -0.335 41.377 42.059 -0.579 0.000 0.899 360 L HN 0.303 nan 8.230 nan 0.000 0.434 361 L N -0.500 120.620 121.223 -0.171 0.000 2.549 361 L HA -0.066 4.275 4.340 0.001 0.000 0.230 361 L C 1.397 178.178 176.870 -0.148 0.000 1.162 361 L CA 0.155 54.911 54.840 -0.139 0.000 0.834 361 L CB -0.732 41.238 42.059 -0.148 0.000 0.947 361 L HN 0.244 nan 8.230 nan 0.000 0.452 362 G N 0.000 108.707 108.800 -0.154 0.000 5.446 362 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 362 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925