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 2q0z_1_X DATA FIRST_RESID 33 DATA SEQUENCE TKVRGLIEII SNAAEYENIP IRHHEDNLLR QLAQKVPHKL NNPKFNDPHV DATA SEQUENCE KTNLLLQAHL SRXQLSAELQ SDTEEILSKA IRLIQACVDV LSSNGWLSPA DATA SEQUENCE LAAXELAQXV TQAXWSKDSY LKQLPHFTSE HIKRCTDKGV ESVFDIXEXE DATA SEQUENCE DEERNALLQL TDSQIADVAR FCNRYPNIEL SYEVVDKDSI RSGGPVVVLV DATA SEQUENCE QLEREEEVTG PVIAPLFPQK REEGWWVVIG DAKSNSLISI KRLTLQQKAK DATA SEQUENCE VKLDFVAPAT GAHNYTLYFX SDAYXGCDQE YKFSVDVKEA 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.659 174.700 -0.068 0.000 1.109 33 T CA 0.000 62.037 62.100 -0.104 0.000 1.349 33 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 34 K N 1.093 121.454 120.400 -0.064 0.000 2.132 34 K HA 0.646 4.965 4.320 -0.001 0.000 0.241 34 K C 1.314 177.883 176.600 -0.051 0.000 1.000 34 K CA -0.970 55.287 56.287 -0.050 0.000 0.911 34 K CB 1.047 33.510 32.500 -0.061 0.000 1.093 34 K HN 0.161 nan 8.250 nan 0.000 0.460 35 V N 1.290 121.191 119.914 -0.023 0.000 2.332 35 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 35 V C 2.432 178.489 176.094 -0.062 0.000 1.055 35 V CA 1.780 64.090 62.300 0.018 0.000 1.038 35 V CB -0.653 31.270 31.823 0.168 0.000 0.651 35 V HN 0.711 nan 8.190 nan 0.000 0.450 36 R N 0.317 120.660 120.500 -0.262 0.000 2.094 36 R HA -0.198 4.142 4.340 -0.001 0.000 0.239 36 R C 2.375 178.599 176.300 -0.126 0.000 1.137 36 R CA 2.135 58.032 56.100 -0.337 0.000 0.943 36 R CB -0.880 29.141 30.300 -0.464 0.000 0.850 36 R HN 0.547 nan 8.270 nan 0.000 0.433 37 G N 0.910 109.650 108.800 -0.101 0.000 2.422 37 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 37 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 37 G C 1.551 176.429 174.900 -0.036 0.000 1.146 37 G CA 0.624 45.687 45.100 -0.063 0.000 0.769 37 G HN 0.258 nan 8.290 nan 0.000 0.547 38 L N -0.002 121.203 121.223 -0.029 0.000 2.093 38 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 38 L C 2.821 179.697 176.870 0.011 0.000 1.085 38 L CA 0.607 55.443 54.840 -0.007 0.000 0.755 38 L CB -0.285 41.771 42.059 -0.005 0.000 0.904 38 L HN 0.197 nan 8.230 nan 0.000 0.435 39 I N -0.332 120.245 120.570 0.011 0.000 2.315 39 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 39 I C 2.364 178.501 176.117 0.033 0.000 1.117 39 I CA 1.216 62.533 61.300 0.028 0.000 1.404 39 I CB -0.233 37.800 38.000 0.054 0.000 1.071 39 I HN 0.312 nan 8.210 nan 0.000 0.419 40 E N 0.915 121.125 120.200 0.017 0.000 2.106 40 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 40 E C 2.291 178.910 176.600 0.031 0.000 0.984 40 E CA 1.161 57.571 56.400 0.018 0.000 0.806 40 E CB -0.060 29.637 29.700 -0.006 0.000 0.750 40 E HN 0.508 nan 8.360 nan 0.000 0.458 41 I N 1.092 121.678 120.570 0.027 0.000 2.286 41 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 41 I C 2.177 178.340 176.117 0.076 0.000 1.115 41 I CA 0.666 61.988 61.300 0.037 0.000 1.392 41 I CB -0.130 37.888 38.000 0.030 0.000 1.065 41 I HN 0.140 nan 8.210 nan 0.000 0.418 42 I N 0.601 121.227 120.570 0.095 0.000 2.233 42 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 42 I C 2.780 179.064 176.117 0.279 0.000 1.093 42 I CA 1.721 63.120 61.300 0.164 0.000 1.380 42 I CB -1.380 36.704 38.000 0.139 0.000 1.067 42 I HN 0.284 nan 8.210 nan 0.000 0.413 43 S N 0.300 116.106 115.700 0.176 0.000 2.453 43 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 43 S C 1.445 176.257 174.600 0.353 0.000 1.005 43 S CA 0.847 59.151 58.200 0.172 0.000 0.949 43 S CB -0.927 62.289 63.200 0.028 0.000 0.774 43 S HN 0.521 nan 8.310 nan 0.000 0.510 44 N N 1.706 120.536 118.700 0.217 0.000 2.461 44 N HA 0.332 5.072 4.740 -0.001 0.000 0.188 44 N C 0.443 175.996 175.510 0.072 0.000 1.134 44 N CA 0.123 53.204 53.050 0.052 0.000 0.878 44 N CB -0.036 38.410 38.487 -0.068 0.000 0.972 44 N HN 0.507 nan 8.380 nan 0.000 0.456 45 A N 0.750 123.715 122.820 0.241 0.000 2.520 45 A HA 0.325 4.644 4.320 -0.001 0.000 0.235 45 A C 1.420 179.113 177.584 0.182 0.000 1.065 45 A CA 0.152 52.269 52.037 0.135 0.000 0.764 45 A CB 0.199 19.224 19.000 0.041 0.000 1.002 45 A HN 0.315 nan 8.150 nan 0.000 0.502 46 A N 1.152 124.017 122.820 0.075 0.000 2.121 46 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 46 A C 1.618 179.214 177.584 0.021 0.000 1.154 46 A CA 1.826 53.916 52.037 0.089 0.000 0.679 46 A CB -0.443 18.574 19.000 0.028 0.000 0.795 46 A HN 0.885 nan 8.150 nan 0.000 0.458 47 E N -1.240 118.889 120.200 -0.118 0.000 2.268 47 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 47 E C 0.469 176.893 176.600 -0.294 0.000 0.995 47 E CA 0.987 57.227 56.400 -0.266 0.000 0.836 47 E CB -0.244 29.194 29.700 -0.437 0.000 0.763 47 E HN 0.793 nan 8.360 nan 0.000 0.491 48 Y N -0.365 119.947 120.300 0.020 0.000 2.524 48 Y HA 0.182 4.731 4.550 -0.001 0.000 0.266 48 Y C 1.516 177.272 175.900 -0.240 0.000 1.180 48 Y CA -0.274 57.773 58.100 -0.089 0.000 1.244 48 Y CB 0.123 38.531 38.460 -0.087 0.000 1.125 48 Y HN -0.029 nan 8.280 nan 0.000 0.524 49 E N 1.070 121.270 120.200 -0.000 0.000 2.333 49 E HA -0.175 4.174 4.350 -0.001 0.000 0.198 49 E C 0.913 177.487 176.600 -0.044 0.000 1.007 49 E CA 1.006 57.390 56.400 -0.026 0.000 0.845 49 E CB -0.099 29.658 29.700 0.094 0.000 0.766 49 E HN 0.205 nan 8.360 nan 0.000 0.507 50 N N -0.115 118.572 118.700 -0.021 0.000 2.416 50 N HA 0.098 4.837 4.740 -0.001 0.000 0.267 50 N C -1.076 174.432 175.510 -0.003 0.000 1.294 50 N CA -0.269 52.776 53.050 -0.010 0.000 0.891 50 N CB 0.110 38.597 38.487 0.001 0.000 1.238 50 N HN -0.026 nan 8.380 nan 0.000 0.508 51 I N 1.887 122.449 120.570 -0.014 0.000 2.556 51 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 51 I C -1.731 174.377 176.117 -0.015 0.000 1.114 51 I CA -2.135 59.161 61.300 -0.007 0.000 1.418 51 I CB 0.314 38.292 38.000 -0.036 0.000 1.394 51 I HN 0.051 nan 8.210 nan 0.000 0.552 52 P HA 0.033 nan 4.420 nan 0.000 0.260 52 P C -0.541 176.766 177.300 0.012 0.000 1.172 52 P CA 0.342 63.445 63.100 0.005 0.000 0.760 52 P CB 0.245 31.946 31.700 0.003 0.000 0.773 53 I N 4.861 125.449 120.570 0.029 0.000 2.354 53 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 53 I C 0.796 176.962 176.117 0.082 0.000 1.007 53 I CA -0.367 60.963 61.300 0.049 0.000 1.167 53 I CB 0.811 38.840 38.000 0.049 0.000 1.320 53 I HN 0.248 nan 8.210 nan 0.000 0.458 54 R N 4.837 125.380 120.500 0.072 0.000 2.598 54 R HA 0.398 4.737 4.340 -0.001 0.000 0.279 54 R C -0.299 176.080 176.300 0.130 0.000 0.984 54 R CA -0.894 55.251 56.100 0.075 0.000 0.999 54 R CB 1.225 31.473 30.300 -0.086 0.000 1.114 54 R HN 0.464 nan 8.270 nan 0.000 0.493 55 H N 1.179 120.215 119.070 -0.057 0.000 2.803 55 H HA 0.130 4.685 4.556 -0.001 0.000 0.330 55 H C 0.160 175.471 175.328 -0.028 0.000 1.057 55 H CA 0.050 56.019 56.048 -0.132 0.000 1.458 55 H CB 0.011 29.566 29.762 -0.346 0.000 1.470 55 H HN 0.841 nan 8.280 nan 0.000 0.560 56 H N -0.079 119.025 119.070 0.057 0.000 3.151 56 H HA -0.124 4.431 4.556 -0.001 0.000 0.230 56 H C 0.320 175.626 175.328 -0.037 0.000 1.186 56 H CA 0.802 56.847 56.048 -0.005 0.000 1.124 56 H CB -0.857 28.894 29.762 -0.017 0.000 1.208 56 H HN 0.762 nan 8.280 nan 0.000 0.318 57 E N 0.230 120.481 120.200 0.085 0.000 2.473 57 E HA -0.039 4.310 4.350 -0.001 0.000 0.204 57 E C 1.074 177.674 176.600 0.001 0.000 0.994 57 E CA 0.152 56.571 56.400 0.031 0.000 0.945 57 E CB 0.323 30.040 29.700 0.029 0.000 0.990 57 E HN 0.442 nan 8.360 nan 0.000 0.493 58 D N 2.357 122.752 120.400 -0.009 0.000 2.190 58 D HA -0.190 4.450 4.640 -0.001 0.000 0.200 58 D C 1.634 177.783 176.300 -0.250 0.000 0.992 58 D CA 0.979 54.897 54.000 -0.137 0.000 0.854 58 D CB -0.175 40.547 40.800 -0.131 0.000 0.936 58 D HN 0.313 nan 8.370 nan 0.000 0.462 59 N N 1.988 120.602 118.700 -0.143 0.000 2.025 59 N HA -0.187 4.552 4.740 -0.001 0.000 0.194 59 N C 2.273 177.710 175.510 -0.121 0.000 1.044 59 N CA 0.675 53.641 53.050 -0.141 0.000 0.851 59 N CB -1.033 37.398 38.487 -0.094 0.000 1.036 59 N HN 0.258 nan 8.380 nan 0.000 0.422 60 L N 0.558 121.739 121.223 -0.069 0.000 2.042 60 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 60 L C 2.645 179.505 176.870 -0.018 0.000 1.076 60 L CA 1.049 55.870 54.840 -0.032 0.000 0.749 60 L CB -0.234 41.821 42.059 -0.007 0.000 0.893 60 L HN 0.152 nan 8.230 nan 0.000 0.432 61 L N -1.103 120.108 121.223 -0.019 0.000 2.046 61 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 61 L C 2.726 179.637 176.870 0.069 0.000 1.077 61 L CA 1.147 56.047 54.840 0.101 0.000 0.747 61 L CB -0.545 41.675 42.059 0.267 0.000 0.896 61 L HN 0.233 nan 8.230 nan 0.000 0.432 62 R N -0.259 120.006 120.500 -0.392 0.000 2.096 62 R HA -0.223 4.116 4.340 -0.001 0.000 0.235 62 R C 2.382 178.643 176.300 -0.066 0.000 1.127 62 R CA 1.749 57.588 56.100 -0.435 0.000 0.968 62 R CB -0.105 29.900 30.300 -0.491 0.000 0.861 62 R HN 0.411 nan 8.270 nan 0.000 0.440 63 Q N 0.049 119.817 119.800 -0.053 0.000 2.062 63 Q HA -0.139 4.200 4.340 -0.001 0.000 0.196 63 Q C 2.022 178.043 176.000 0.036 0.000 0.967 63 Q CA 0.887 56.685 55.803 -0.008 0.000 0.832 63 Q CB -0.043 28.682 28.738 -0.021 0.000 0.899 63 Q HN 0.193 nan 8.270 nan 0.000 0.442 64 L N 1.281 122.536 121.223 0.053 0.000 2.010 64 L HA -0.232 4.107 4.340 -0.001 0.000 0.219 64 L C 2.317 179.253 176.870 0.110 0.000 1.077 64 L CA 2.481 57.371 54.840 0.082 0.000 0.773 64 L CB -1.177 40.943 42.059 0.103 0.000 0.892 64 L HN 0.355 nan 8.230 nan 0.000 0.436 65 A N -1.868 121.055 122.820 0.171 0.000 2.076 65 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 65 A C 2.274 179.929 177.584 0.118 0.000 1.160 65 A CA 1.805 53.955 52.037 0.188 0.000 0.653 65 A CB -0.559 18.655 19.000 0.357 0.000 0.801 65 A HN 0.685 nan 8.150 nan 0.000 0.455 66 Q N -1.266 118.585 119.800 0.085 0.000 2.269 66 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 66 Q C 1.448 177.462 176.000 0.023 0.000 0.946 66 Q CA 0.766 56.597 55.803 0.047 0.000 0.877 66 Q CB 0.120 28.875 28.738 0.029 0.000 0.963 66 Q HN 0.390 nan 8.270 nan 0.000 0.472 67 K N 0.057 120.473 120.400 0.027 0.000 2.276 67 K HA 0.071 4.391 4.320 -0.001 0.000 0.198 67 K C 0.881 177.480 176.600 -0.002 0.000 1.052 67 K CA 0.394 56.687 56.287 0.009 0.000 0.984 67 K CB -0.033 32.478 32.500 0.018 0.000 0.836 67 K HN 0.181 nan 8.250 nan 0.000 0.490 68 V N 0.964 120.896 119.914 0.031 0.000 2.901 68 V HA 0.007 4.126 4.120 -0.001 0.000 0.307 68 V C -1.587 174.456 176.094 -0.085 0.000 1.084 68 V CA -0.898 61.423 62.300 0.036 0.000 1.184 68 V CB 0.108 32.000 31.823 0.115 0.000 0.941 68 V HN -0.029 nan 8.190 nan 0.000 0.493 69 P HA -0.076 nan 4.420 nan 0.000 0.218 69 P C 0.305 177.215 177.300 -0.650 0.000 1.148 69 P CA 1.468 64.216 63.100 -0.587 0.000 0.822 69 P CB -0.080 30.946 31.700 -1.123 0.000 0.784 70 H N -0.403 118.604 119.070 -0.105 0.000 2.697 70 H HA 0.250 4.805 4.556 -0.002 0.000 0.270 70 H C 0.190 175.517 175.328 -0.002 0.000 1.188 70 H CA -0.655 55.365 56.048 -0.045 0.000 1.322 70 H CB 0.424 30.188 29.762 0.004 0.000 1.405 70 H HN 0.064 nan 8.280 nan 0.000 0.502 71 K N 2.437 122.876 120.400 0.064 0.000 2.448 71 K HA 0.090 4.409 4.320 -0.001 0.000 0.278 71 K C -0.087 176.546 176.600 0.055 0.000 1.009 71 K CA -0.489 55.830 56.287 0.052 0.000 0.995 71 K CB 0.916 33.432 32.500 0.026 0.000 0.917 71 K HN 0.155 nan 8.250 nan 0.000 0.481 72 L N 3.052 124.300 121.223 0.041 0.000 2.379 72 L HA 0.125 4.464 4.340 -0.001 0.000 0.269 72 L C 1.450 178.320 176.870 -0.000 0.000 1.084 72 L CA 0.072 54.917 54.840 0.008 0.000 0.802 72 L CB 0.846 42.885 42.059 -0.034 0.000 1.175 72 L HN 0.595 nan 8.230 nan 0.000 0.448 73 N N 0.903 119.595 118.700 -0.012 0.000 2.143 73 N HA -0.055 4.684 4.740 -0.001 0.000 0.190 73 N C 0.821 176.325 175.510 -0.010 0.000 1.058 73 N CA 1.144 54.190 53.050 -0.006 0.000 0.860 73 N CB -0.006 38.477 38.487 -0.008 0.000 1.044 73 N HN 0.576 nan 8.380 nan 0.000 0.445 74 N N 1.236 119.919 118.700 -0.028 0.000 2.313 74 N HA 0.059 4.798 4.740 -0.001 0.000 0.207 74 N C -2.140 173.338 175.510 -0.054 0.000 1.141 74 N CA -0.773 52.266 53.050 -0.019 0.000 0.830 74 N CB 0.056 38.529 38.487 -0.024 0.000 1.008 74 N HN 0.204 nan 8.380 nan 0.000 0.481 75 P HA -0.176 nan 4.420 nan 0.000 0.244 75 P C -0.927 176.145 177.300 -0.379 0.000 1.080 75 P CA 0.877 63.765 63.100 -0.354 0.000 0.794 75 P CB -0.130 31.189 31.700 -0.635 0.000 0.689 76 K N 3.584 123.810 120.400 -0.291 0.000 2.206 76 K HA 0.195 4.515 4.320 -0.001 0.000 0.268 76 K C 0.427 176.919 176.600 -0.180 0.000 1.111 76 K CA -0.589 55.619 56.287 -0.133 0.000 0.955 76 K CB -0.202 32.270 32.500 -0.046 0.000 1.406 76 K HN 0.310 nan 8.250 nan 0.000 0.427 77 F N 1.608 121.576 119.950 0.030 0.000 2.697 77 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 77 F C 1.323 177.141 175.800 0.029 0.000 1.308 77 F CA 0.197 58.214 58.000 0.029 0.000 1.447 77 F CB -0.457 38.560 39.000 0.028 0.000 1.082 77 F HN 0.521 nan 8.300 nan 0.000 0.517 78 N N -0.925 117.844 118.700 0.115 0.000 2.113 78 N HA -0.046 4.693 4.740 -0.001 0.000 0.223 78 N C -0.540 175.000 175.510 0.049 0.000 1.310 78 N CA 0.011 53.114 53.050 0.088 0.000 0.896 78 N CB 0.307 38.843 38.487 0.082 0.000 1.097 78 N HN -0.048 nan 8.380 nan 0.000 0.507 79 D N 0.941 121.357 120.400 0.027 0.000 2.313 79 D HA 0.207 4.846 4.640 -0.001 0.000 0.239 79 D C -1.602 174.697 176.300 -0.002 0.000 1.142 79 D CA -2.081 51.938 54.000 0.031 0.000 0.847 79 D CB 1.851 42.669 40.800 0.031 0.000 1.082 79 D HN 0.122 nan 8.370 nan 0.000 0.480 80 P HA -0.145 nan 4.420 nan 0.000 0.218 80 P C 0.683 177.858 177.300 -0.207 0.000 1.148 80 P CA 1.279 64.290 63.100 -0.149 0.000 0.822 80 P CB 0.235 31.798 31.700 -0.227 0.000 0.784 81 H N -1.330 117.746 119.070 0.009 0.000 2.462 81 H HA -0.016 4.540 4.556 -0.001 0.000 0.292 81 H C 1.970 177.273 175.328 -0.043 0.000 1.049 81 H CA 0.648 56.696 56.048 -0.001 0.000 1.334 81 H CB -0.648 29.127 29.762 0.022 0.000 1.404 81 H HN -0.094 nan 8.280 nan 0.000 0.544 82 V N 0.790 120.724 119.914 0.033 0.000 2.323 82 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 82 V C 2.376 178.434 176.094 -0.060 0.000 1.041 82 V CA 1.814 64.083 62.300 -0.052 0.000 1.025 82 V CB -0.328 31.404 31.823 -0.152 0.000 0.656 82 V HN 0.347 nan 8.190 nan 0.000 0.451 83 K N -0.058 120.314 120.400 -0.047 0.000 2.032 83 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 83 K C 2.114 178.678 176.600 -0.060 0.000 1.048 83 K CA 2.177 58.450 56.287 -0.022 0.000 0.927 83 K CB -0.374 32.118 32.500 -0.013 0.000 0.712 83 K HN 0.484 nan 8.250 nan 0.000 0.441 84 T N 1.365 115.847 114.554 -0.120 0.000 2.759 84 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 84 T C 1.653 176.261 174.700 -0.153 0.000 1.042 84 T CA 1.417 63.382 62.100 -0.225 0.000 1.140 84 T CB -0.414 68.215 68.868 -0.398 0.000 0.864 84 T HN 0.376 nan 8.240 nan 0.000 0.455 85 N N 1.117 119.776 118.700 -0.069 0.000 2.142 85 N HA -0.026 4.713 4.740 -0.001 0.000 0.186 85 N C 1.888 177.414 175.510 0.026 0.000 1.023 85 N CA 1.048 54.090 53.050 -0.013 0.000 0.852 85 N CB -0.274 38.220 38.487 0.012 0.000 0.998 85 N HN 0.375 nan 8.380 nan 0.000 0.424 86 L N 0.641 121.879 121.223 0.025 0.000 2.056 86 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 86 L C 2.450 179.360 176.870 0.066 0.000 1.078 86 L CA 0.658 55.539 54.840 0.068 0.000 0.749 86 L CB -0.352 41.756 42.059 0.081 0.000 0.901 86 L HN 0.150 nan 8.230 nan 0.000 0.433 87 L N -0.677 120.557 121.223 0.019 0.000 2.201 87 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 87 L C 2.440 179.323 176.870 0.021 0.000 1.105 87 L CA 0.908 55.754 54.840 0.010 0.000 0.775 87 L CB -0.285 41.749 42.059 -0.042 0.000 0.913 87 L HN 0.288 nan 8.230 nan 0.000 0.440 88 L N -0.896 120.324 121.223 -0.006 0.000 2.072 88 L HA -0.196 4.143 4.340 -0.001 0.000 0.205 88 L C 2.702 179.608 176.870 0.060 0.000 1.079 88 L CA 1.209 56.051 54.840 0.003 0.000 0.752 88 L CB -0.321 41.714 42.059 -0.039 0.000 0.906 88 L HN 0.322 nan 8.230 nan 0.000 0.436 89 Q N -0.500 119.376 119.800 0.126 0.000 2.119 89 Q HA -0.168 4.171 4.340 -0.001 0.000 0.201 89 Q C 2.390 178.543 176.000 0.256 0.000 0.972 89 Q CA 1.432 57.401 55.803 0.277 0.000 0.847 89 Q CB -0.204 28.772 28.738 0.397 0.000 0.903 89 Q HN 0.548 nan 8.270 nan 0.000 0.433 90 A N 0.663 123.588 122.820 0.175 0.000 1.933 90 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 90 A C 1.797 179.452 177.584 0.118 0.000 1.175 90 A CA 1.888 54.011 52.037 0.143 0.000 0.628 90 A CB -0.734 18.330 19.000 0.105 0.000 0.814 90 A HN 0.462 nan 8.150 nan 0.000 0.444 91 H N 0.037 119.112 119.070 0.008 0.000 2.321 91 H HA -0.004 4.551 4.556 -0.001 0.000 0.300 91 H C 1.685 176.976 175.328 -0.060 0.000 1.087 91 H CA 1.971 58.003 56.048 -0.026 0.000 1.319 91 H CB -0.320 29.413 29.762 -0.048 0.000 1.379 91 H HN 0.345 nan 8.280 nan 0.000 0.501 92 L N -0.520 120.565 121.223 -0.230 0.000 2.131 92 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 92 L C 1.992 178.736 176.870 -0.210 0.000 1.092 92 L CA 1.394 55.931 54.840 -0.506 0.000 0.759 92 L CB -0.232 41.129 42.059 -1.164 0.000 0.903 92 L HN 0.257 nan 8.230 nan 0.000 0.435 93 S N -1.271 114.512 115.700 0.138 0.000 2.575 93 S HA 0.153 4.622 4.470 -0.001 0.000 0.215 93 S C 0.336 174.994 174.600 0.095 0.000 0.966 93 S CA -0.398 57.969 58.200 0.278 0.000 0.911 93 S CB 0.096 63.501 63.200 0.343 0.000 0.780 93 S HN 0.312 nan 8.310 nan 0.000 0.514 97 L N 0.556 121.791 121.223 0.020 0.000 2.350 97 L HA 0.676 5.015 4.340 -0.001 0.000 0.260 97 L C 0.576 177.451 176.870 0.008 0.000 1.015 97 L CA -1.120 53.730 54.840 0.017 0.000 0.821 97 L CB 2.009 44.080 42.059 0.021 0.000 1.370 97 L HN 0.712 nan 8.230 nan 0.000 0.416 98 S N 0.281 115.984 115.700 0.004 0.000 2.573 98 S HA 0.210 4.679 4.470 -0.001 0.000 0.277 98 S C 1.173 175.770 174.600 -0.005 0.000 1.346 98 S CA -0.018 58.181 58.200 -0.002 0.000 1.034 98 S CB 1.343 64.539 63.200 -0.007 0.000 0.879 98 S HN 0.761 nan 8.310 nan 0.000 0.528 99 A N 1.605 124.421 122.820 -0.007 0.000 1.917 99 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 99 A C 2.187 179.762 177.584 -0.014 0.000 1.182 99 A CA 1.869 53.901 52.037 -0.009 0.000 0.633 99 A CB -1.058 17.937 19.000 -0.009 0.000 0.819 99 A HN 0.968 nan 8.150 nan 0.000 0.448 100 E N -0.478 119.712 120.200 -0.017 0.000 2.051 100 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 100 E C 2.015 178.604 176.600 -0.019 0.000 0.991 100 E CA 1.133 57.520 56.400 -0.022 0.000 0.799 100 E CB -0.255 29.427 29.700 -0.030 0.000 0.748 100 E HN 0.645 nan 8.360 nan 0.000 0.449 101 L N 0.787 122.002 121.223 -0.014 0.000 2.131 101 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 101 L C 2.668 179.530 176.870 -0.013 0.000 1.092 101 L CA 0.855 55.690 54.840 -0.009 0.000 0.759 101 L CB -0.287 41.774 42.059 0.002 0.000 0.903 101 L HN 0.157 nan 8.230 nan 0.000 0.435 102 Q N -0.003 119.790 119.800 -0.011 0.000 2.119 102 Q HA -0.139 4.200 4.340 -0.001 0.000 0.201 102 Q C 2.224 178.206 176.000 -0.030 0.000 0.972 102 Q CA 1.962 57.757 55.803 -0.013 0.000 0.847 102 Q CB -0.134 28.599 28.738 -0.007 0.000 0.903 102 Q HN 0.292 nan 8.270 nan 0.000 0.433 103 S N 0.701 116.383 115.700 -0.029 0.000 2.383 103 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 103 S C 1.268 175.843 174.600 -0.042 0.000 1.026 103 S CA 1.099 59.278 58.200 -0.036 0.000 0.981 103 S CB -0.267 62.916 63.200 -0.028 0.000 0.818 103 S HN 0.492 nan 8.310 nan 0.000 0.472 104 D N 1.304 121.682 120.400 -0.037 0.000 2.117 104 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 104 D C 2.007 178.269 176.300 -0.064 0.000 0.987 104 D CA 1.215 55.190 54.000 -0.041 0.000 0.829 104 D CB -0.735 40.044 40.800 -0.035 0.000 0.961 104 D HN 0.298 nan 8.370 nan 0.000 0.460 105 T N 0.750 115.263 114.554 -0.069 0.000 2.759 105 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 105 T C 1.823 176.436 174.700 -0.144 0.000 1.042 105 T CA 1.292 63.331 62.100 -0.101 0.000 1.140 105 T CB -0.131 68.697 68.868 -0.067 0.000 0.864 105 T HN 0.265 nan 8.240 nan 0.000 0.455 106 E N 0.581 120.707 120.200 -0.124 0.000 2.110 106 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 106 E C 2.241 178.756 176.600 -0.141 0.000 0.988 106 E CA 0.973 57.277 56.400 -0.160 0.000 0.804 106 E CB 0.017 29.645 29.700 -0.121 0.000 0.745 106 E HN 0.586 nan 8.360 nan 0.000 0.458 107 E N 0.319 120.469 120.200 -0.083 0.000 2.047 107 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 107 E C 2.113 178.720 176.600 0.013 0.000 0.987 107 E CA 1.096 57.475 56.400 -0.036 0.000 0.799 107 E CB -0.060 29.634 29.700 -0.011 0.000 0.752 107 E HN 0.300 nan 8.360 nan 0.000 0.449 108 I N 1.026 121.594 120.570 -0.004 0.000 2.163 108 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 108 I C 2.496 178.649 176.117 0.061 0.000 1.085 108 I CA 1.054 62.380 61.300 0.044 0.000 1.347 108 I CB -0.272 37.593 38.000 -0.224 0.000 1.044 108 I HN 0.230 nan 8.210 nan 0.000 0.408 109 L N 0.539 121.693 121.223 -0.114 0.000 2.127 109 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 109 L C 2.716 179.507 176.870 -0.132 0.000 1.089 109 L CA 1.677 56.406 54.840 -0.185 0.000 0.757 109 L CB -0.641 41.137 42.059 -0.469 0.000 0.899 109 L HN 0.405 nan 8.230 nan 0.000 0.434 110 S N -0.778 114.846 115.700 -0.128 0.000 2.507 110 S HA -0.136 4.333 4.470 -0.001 0.000 0.235 110 S C 1.632 176.247 174.600 0.026 0.000 0.988 110 S CA 0.757 58.911 58.200 -0.076 0.000 0.944 110 S CB -0.120 63.033 63.200 -0.078 0.000 0.762 110 S HN 0.477 nan 8.310 nan 0.000 0.526 111 K N 0.138 120.581 120.400 0.071 0.000 2.380 111 K HA 0.452 4.771 4.320 -0.001 0.000 0.198 111 K C 2.160 178.818 176.600 0.097 0.000 1.070 111 K CA 0.466 56.779 56.287 0.044 0.000 1.040 111 K CB 0.119 32.580 32.500 -0.064 0.000 0.903 111 K HN 0.333 nan 8.250 nan 0.000 0.549 112 A N 2.157 125.092 122.820 0.192 0.000 1.858 112 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 112 A C 2.020 179.688 177.584 0.141 0.000 1.190 112 A CA 1.247 53.406 52.037 0.204 0.000 0.617 112 A CB -0.398 18.719 19.000 0.195 0.000 0.827 112 A HN 0.060 nan 8.150 nan 0.000 0.443 113 I N -0.243 120.414 120.570 0.145 0.000 2.127 113 I HA -0.242 3.927 4.170 -0.001 0.000 0.241 113 I C 2.561 178.712 176.117 0.056 0.000 1.075 113 I CA 2.107 63.446 61.300 0.065 0.000 1.334 113 I CB -1.353 36.653 38.000 0.009 0.000 1.040 113 I HN 0.457 nan 8.210 nan 0.000 0.405 114 R N 1.076 121.607 120.500 0.051 0.000 2.105 114 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 114 R C 2.346 178.668 176.300 0.037 0.000 1.135 114 R CA 1.318 57.438 56.100 0.033 0.000 0.967 114 R CB -0.289 30.020 30.300 0.015 0.000 0.861 114 R HN 0.318 nan 8.270 nan 0.000 0.442 115 L N -0.074 121.172 121.223 0.039 0.000 2.056 115 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 115 L C 2.355 179.261 176.870 0.060 0.000 1.078 115 L CA 1.156 56.019 54.840 0.038 0.000 0.749 115 L CB -0.323 41.762 42.059 0.044 0.000 0.901 115 L HN 0.255 nan 8.230 nan 0.000 0.433 116 I N -0.594 120.020 120.570 0.074 0.000 2.252 116 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 116 I C 2.594 178.767 176.117 0.094 0.000 1.102 116 I CA 1.240 62.584 61.300 0.074 0.000 1.385 116 I CB -0.275 37.769 38.000 0.073 0.000 1.064 116 I HN 0.340 nan 8.210 nan 0.000 0.414 117 Q N 0.624 120.502 119.800 0.130 0.000 2.084 117 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 117 Q C 2.482 178.562 176.000 0.132 0.000 0.978 117 Q CA 1.739 57.663 55.803 0.203 0.000 0.844 117 Q CB -0.282 28.556 28.738 0.167 0.000 0.898 117 Q HN 0.583 nan 8.270 nan 0.000 0.426 118 A N 0.339 123.206 122.820 0.078 0.000 1.933 118 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 118 A C 2.298 179.904 177.584 0.037 0.000 1.175 118 A CA 1.358 53.425 52.037 0.050 0.000 0.628 118 A CB -1.162 17.857 19.000 0.032 0.000 0.814 118 A HN 0.588 nan 8.150 nan 0.000 0.444 119 C N -0.989 118.333 119.300 0.037 0.000 2.429 119 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 119 C C 2.673 177.661 174.990 -0.003 0.000 1.262 119 C CA 1.333 60.366 59.018 0.026 0.000 1.733 119 C CB -1.361 26.396 27.740 0.028 0.000 2.010 119 C HN 0.408 nan 8.230 nan 0.000 0.483 120 V N 1.382 121.276 119.914 -0.033 0.000 2.295 120 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 120 V C 2.308 178.345 176.094 -0.095 0.000 1.049 120 V CA 2.531 64.748 62.300 -0.139 0.000 1.024 120 V CB -0.773 30.873 31.823 -0.295 0.000 0.648 120 V HN 0.513 nan 8.190 nan 0.000 0.447 121 D N 0.080 120.473 120.400 -0.012 0.000 2.116 121 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 121 D C 2.157 178.429 176.300 -0.047 0.000 0.998 121 D CA 1.598 55.597 54.000 -0.002 0.000 0.836 121 D CB -0.473 40.347 40.800 0.033 0.000 0.951 121 D HN 0.324 nan 8.370 nan 0.000 0.449 122 V N 0.975 120.868 119.914 -0.035 0.000 2.261 122 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 122 V C 2.674 178.697 176.094 -0.120 0.000 1.047 122 V CA 1.231 63.496 62.300 -0.058 0.000 1.015 122 V CB -0.554 31.271 31.823 0.004 0.000 0.642 122 V HN 0.195 nan 8.190 nan 0.000 0.446 123 L N 0.895 122.103 121.223 -0.026 0.000 2.046 123 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 123 L C 2.698 179.491 176.870 -0.129 0.000 1.077 123 L CA 1.901 56.772 54.840 0.051 0.000 0.747 123 L CB -0.851 41.302 42.059 0.156 0.000 0.896 123 L HN 0.557 nan 8.230 nan 0.000 0.432 124 S N -1.771 113.845 115.700 -0.141 0.000 2.387 124 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 124 S C 2.156 176.640 174.600 -0.193 0.000 1.026 124 S CA 1.066 59.171 58.200 -0.159 0.000 0.972 124 S CB -0.296 62.815 63.200 -0.148 0.000 0.814 124 S HN 0.316 nan 8.310 nan 0.000 0.477 125 S N 2.371 117.954 115.700 -0.196 0.000 2.382 125 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 125 S C 1.624 176.038 174.600 -0.310 0.000 1.027 125 S CA 1.308 59.392 58.200 -0.194 0.000 0.991 125 S CB -0.900 62.209 63.200 -0.150 0.000 0.823 125 S HN 0.738 nan 8.310 nan 0.000 0.469 126 N N -0.086 118.294 118.700 -0.533 0.000 2.521 126 N HA 0.127 4.866 4.740 -0.001 0.000 0.188 126 N C 1.022 176.028 175.510 -0.839 0.000 1.146 126 N CA 0.380 52.908 53.050 -0.870 0.000 0.893 126 N CB 0.024 37.453 38.487 -1.762 0.000 0.975 126 N HN 0.552 nan 8.380 nan 0.000 0.451 127 G N 0.332 108.828 108.800 -0.506 0.000 2.143 127 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.249 127 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.249 127 G C -0.578 174.262 174.900 -0.101 0.000 0.981 127 G CA -0.459 44.482 45.100 -0.264 0.000 0.665 127 G HN 0.275 nan 8.290 nan 0.000 0.528 128 W N 0.812 122.078 121.300 -0.056 0.000 2.422 128 W HA 0.633 5.293 4.660 -0.000 0.000 0.349 128 W C 1.055 177.519 176.519 -0.092 0.000 1.062 128 W CA -1.184 56.123 57.345 -0.063 0.000 1.497 128 W CB -0.026 29.399 29.460 -0.059 0.000 1.407 128 W HN 0.133 nan 8.180 nan 0.000 0.393 129 L N 3.073 124.357 121.223 0.102 0.000 1.961 129 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 129 L C 2.216 179.042 176.870 -0.073 0.000 1.072 129 L CA 2.343 57.167 54.840 -0.027 0.000 0.749 129 L CB -1.015 41.026 42.059 -0.030 0.000 0.889 129 L HN 0.217 nan 8.230 nan 0.000 0.432 130 S N -0.007 115.671 115.700 -0.036 0.000 2.359 130 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 130 S C -0.294 174.275 174.600 -0.052 0.000 1.035 130 S CA 1.906 60.074 58.200 -0.053 0.000 1.018 130 S CB -1.292 61.890 63.200 -0.030 0.000 0.876 130 S HN 0.406 nan 8.310 nan 0.000 0.448 131 P HA 0.019 nan 4.420 nan 0.000 0.216 131 P C 1.446 178.726 177.300 -0.034 0.000 1.153 131 P CA 1.341 64.433 63.100 -0.014 0.000 0.848 131 P CB -0.103 31.616 31.700 0.031 0.000 0.787 132 A N -0.633 122.162 122.820 -0.042 0.000 1.902 132 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 132 A C 2.181 179.617 177.584 -0.247 0.000 1.181 132 A CA 1.385 53.335 52.037 -0.144 0.000 0.623 132 A CB -1.625 17.280 19.000 -0.158 0.000 0.818 132 A HN 0.106 nan 8.150 nan 0.000 0.443 133 L N -0.915 120.172 121.223 -0.225 0.000 2.093 133 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 133 L C 3.065 179.840 176.870 -0.158 0.000 1.085 133 L CA 0.920 55.615 54.840 -0.242 0.000 0.755 133 L CB -0.529 41.376 42.059 -0.257 0.000 0.904 133 L HN 0.428 nan 8.230 nan 0.000 0.435 134 A N 0.285 123.041 122.820 -0.106 0.000 1.933 134 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 134 A C 1.661 179.204 177.584 -0.067 0.000 1.175 134 A CA 1.107 53.111 52.037 -0.056 0.000 0.628 134 A CB -0.582 18.398 19.000 -0.032 0.000 0.814 134 A HN 0.352 nan 8.150 nan 0.000 0.444 138 L N 2.023 123.243 121.223 -0.006 0.000 2.131 138 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 138 L C 2.208 179.069 176.870 -0.015 0.000 1.092 138 L CA 2.351 57.183 54.840 -0.013 0.000 0.759 138 L CB -0.320 41.732 42.059 -0.011 0.000 0.903 138 L HN 0.207 nan 8.230 nan 0.000 0.435 139 A N -1.088 121.737 122.820 0.007 0.000 1.933 139 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 139 A C 1.442 178.979 177.584 -0.079 0.000 1.175 139 A CA 0.823 52.856 52.037 -0.006 0.000 0.628 139 A CB -0.509 18.547 19.000 0.093 0.000 0.814 139 A HN 0.625 nan 8.150 nan 0.000 0.444 143 T N 0.397 114.896 114.554 -0.092 0.000 2.737 143 T HA -0.166 4.184 4.350 -0.001 0.000 0.265 143 T C 1.535 176.208 174.700 -0.045 0.000 1.038 143 T CA 1.700 63.649 62.100 -0.252 0.000 1.144 143 T CB -0.169 68.434 68.868 -0.441 0.000 0.866 143 T HN 0.302 nan 8.240 nan 0.000 0.434 144 Q N 0.239 120.010 119.800 -0.049 0.000 2.403 144 Q HA 0.493 4.832 4.340 -0.001 0.000 0.203 144 Q C 1.015 176.983 176.000 -0.053 0.000 0.932 144 Q CA 0.375 56.168 55.803 -0.017 0.000 0.945 144 Q CB -0.347 28.399 28.738 0.014 0.000 1.045 144 Q HN 0.560 nan 8.270 nan 0.000 0.511 148 S N 0.603 116.503 115.700 0.334 0.000 2.400 148 S HA -0.226 4.243 4.470 -0.001 0.000 0.232 148 S C 1.690 176.388 174.600 0.162 0.000 1.025 148 S CA 2.185 60.517 58.200 0.220 0.000 0.993 148 S CB -0.098 63.222 63.200 0.200 0.000 0.808 148 S HN 0.461 nan 8.310 nan 0.000 0.478 149 K N 0.204 120.706 120.400 0.170 0.000 2.366 149 K HA 0.038 4.358 4.320 -0.001 0.000 0.198 149 K C -0.226 176.393 176.600 0.031 0.000 1.044 149 K CA 0.514 56.843 56.287 0.071 0.000 0.973 149 K CB -0.172 32.350 32.500 0.038 0.000 0.767 149 K HN 0.215 nan 8.250 nan 0.000 0.475 150 D N 2.105 122.555 120.400 0.083 0.000 2.357 150 D HA -0.036 4.603 4.640 -0.001 0.000 0.242 150 D C -0.318 175.944 176.300 -0.063 0.000 1.153 150 D CA 0.028 54.053 54.000 0.042 0.000 0.918 150 D CB 1.420 42.284 40.800 0.106 0.000 1.181 150 D HN 0.144 nan 8.370 nan 0.000 0.435 151 S N 0.612 116.272 115.700 -0.066 0.000 2.562 151 S HA -0.035 4.434 4.470 -0.001 0.000 0.281 151 S C 0.869 175.428 174.600 -0.068 0.000 1.333 151 S CA -0.313 57.807 58.200 -0.134 0.000 1.052 151 S CB 0.187 63.366 63.200 -0.034 0.000 0.884 151 S HN 0.269 nan 8.310 nan 0.000 0.506 152 Y N 3.457 123.771 120.300 0.025 0.000 2.403 152 Y HA 0.004 4.554 4.550 -0.001 0.000 0.291 152 Y C 1.768 177.602 175.900 -0.110 0.000 1.143 152 Y CA 0.576 58.676 58.100 -0.001 0.000 1.257 152 Y CB -0.665 37.812 38.460 0.028 0.000 0.984 152 Y HN 0.553 nan 8.280 nan 0.000 0.550 153 L N -0.203 121.021 121.223 0.002 0.000 2.456 153 L HA -0.150 4.189 4.340 -0.001 0.000 0.224 153 L C 2.281 179.023 176.870 -0.214 0.000 1.148 153 L CA 0.938 55.664 54.840 -0.189 0.000 0.825 153 L CB -0.434 41.598 42.059 -0.046 0.000 0.937 153 L HN 0.100 nan 8.230 nan 0.000 0.450 154 K N 0.428 120.790 120.400 -0.064 0.000 2.360 154 K HA -0.182 4.137 4.320 -0.001 0.000 0.201 154 K C 1.960 178.467 176.600 -0.155 0.000 1.046 154 K CA 0.965 57.226 56.287 -0.045 0.000 0.945 154 K CB 0.125 32.633 32.500 0.013 0.000 0.750 154 K HN 0.435 nan 8.250 nan 0.000 0.464 155 Q N 0.107 119.762 119.800 -0.241 0.000 2.230 155 Q HA 0.009 4.348 4.340 -0.001 0.000 0.202 155 Q C 0.077 175.566 176.000 -0.852 0.000 0.963 155 Q CA 0.380 55.954 55.803 -0.382 0.000 0.866 155 Q CB 0.093 28.709 28.738 -0.204 0.000 0.931 155 Q HN 0.264 nan 8.270 nan 0.000 0.452 156 L N 3.623 124.285 121.223 -0.935 0.000 2.416 156 L HA 0.150 4.489 4.340 -0.001 0.000 0.272 156 L C -1.947 174.597 176.870 -0.544 0.000 1.161 156 L CA -1.862 52.362 54.840 -1.027 0.000 0.845 156 L CB -0.025 41.239 42.059 -1.325 0.000 1.119 156 L HN -0.014 nan 8.230 nan 0.000 0.464 157 P HA -0.009 nan 4.420 nan 0.000 0.268 157 P C -0.343 176.853 177.300 -0.172 0.000 1.205 157 P CA 0.211 63.099 63.100 -0.353 0.000 0.771 157 P CB 0.412 31.890 31.700 -0.369 0.000 0.858 158 H N -1.733 117.351 119.070 0.024 0.000 3.641 158 H HA -0.184 4.372 4.556 -0.001 0.000 0.193 158 H C -0.185 175.110 175.328 -0.055 0.000 1.013 158 H CA 0.414 56.470 56.048 0.013 0.000 1.212 158 H CB -2.590 27.166 29.762 -0.010 0.000 1.089 158 H HN 0.351 nan 8.280 nan 0.000 0.339 159 F N 2.477 122.298 119.950 -0.214 0.000 2.471 159 F HA 0.204 4.730 4.527 -0.001 0.000 0.365 159 F C 1.451 177.271 175.800 0.033 0.000 1.095 159 F CA 0.403 58.243 58.000 -0.268 0.000 1.174 159 F CB 0.654 39.520 39.000 -0.224 0.000 1.105 159 F HN 0.150 nan 8.300 nan 0.000 0.535 160 T N -0.863 113.932 114.554 0.402 0.000 2.893 160 T HA 0.154 4.503 4.350 -0.001 0.000 0.279 160 T C 1.239 176.042 174.700 0.171 0.000 0.991 160 T CA -0.344 61.902 62.100 0.243 0.000 0.950 160 T CB 1.506 70.480 68.868 0.176 0.000 1.223 160 T HN 0.440 nan 8.240 nan 0.000 0.585 161 S N -0.409 115.342 115.700 0.085 0.000 2.383 161 S HA -0.174 4.296 4.470 -0.001 0.000 0.229 161 S C 1.905 176.515 174.600 0.017 0.000 1.030 161 S CA 1.979 60.211 58.200 0.052 0.000 1.002 161 S CB -0.851 62.364 63.200 0.025 0.000 0.829 161 S HN 0.838 nan 8.310 nan 0.000 0.467 162 E N 0.351 120.526 120.200 -0.043 0.000 2.106 162 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 162 E C 1.597 178.112 176.600 -0.143 0.000 0.984 162 E CA 1.735 58.066 56.400 -0.114 0.000 0.806 162 E CB -0.513 29.076 29.700 -0.184 0.000 0.750 162 E HN 0.794 nan 8.360 nan 0.000 0.458 163 H N -0.384 118.621 119.070 -0.108 0.000 2.321 163 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 163 H C 2.037 177.331 175.328 -0.057 0.000 1.087 163 H CA 1.967 57.894 56.048 -0.202 0.000 1.319 163 H CB -0.090 29.378 29.762 -0.491 0.000 1.379 163 H HN 0.183 nan 8.280 nan 0.000 0.501 164 I N 0.513 121.183 120.570 0.167 0.000 2.286 164 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 164 I C 2.489 178.651 176.117 0.075 0.000 1.115 164 I CA 1.273 62.664 61.300 0.152 0.000 1.392 164 I CB -0.217 37.863 38.000 0.134 0.000 1.065 164 I HN 0.231 nan 8.210 nan 0.000 0.418 165 K N 1.032 121.452 120.400 0.033 0.000 2.057 165 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 165 K C 2.342 178.947 176.600 0.008 0.000 1.049 165 K CA 1.192 57.486 56.287 0.010 0.000 0.931 165 K CB 0.040 32.533 32.500 -0.011 0.000 0.714 165 K HN 0.128 nan 8.250 nan 0.000 0.440 166 R N 0.378 120.875 120.500 -0.005 0.000 2.115 166 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 166 R C 2.434 178.749 176.300 0.026 0.000 1.111 166 R CA 1.104 57.200 56.100 -0.006 0.000 0.976 166 R CB -0.980 29.295 30.300 -0.041 0.000 0.870 166 R HN 0.352 nan 8.270 nan 0.000 0.445 167 C N 0.043 119.378 119.300 0.058 0.000 2.453 167 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 167 C C 2.770 177.800 174.990 0.066 0.000 1.262 167 C CA 1.098 60.168 59.018 0.088 0.000 1.718 167 C CB -0.845 26.987 27.740 0.153 0.000 2.031 167 C HN 0.491 nan 8.230 nan 0.000 0.480 168 T N 0.739 115.326 114.554 0.055 0.000 2.720 168 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 168 T C 1.259 175.977 174.700 0.030 0.000 1.037 168 T CA 1.714 63.837 62.100 0.038 0.000 1.144 168 T CB -0.451 68.432 68.868 0.025 0.000 0.864 168 T HN 0.506 nan 8.240 nan 0.000 0.444 169 D N 0.706 121.120 120.400 0.023 0.000 2.221 169 D HA -0.055 4.585 4.640 -0.001 0.000 0.204 169 D C 1.918 178.231 176.300 0.022 0.000 0.982 169 D CA 1.025 55.035 54.000 0.016 0.000 0.857 169 D CB -0.111 40.693 40.800 0.008 0.000 0.934 169 D HN 0.373 nan 8.370 nan 0.000 0.475 170 K N -0.583 119.836 120.400 0.031 0.000 2.374 170 K HA 0.145 4.464 4.320 -0.001 0.000 0.196 170 K C 0.857 177.482 176.600 0.043 0.000 1.023 170 K CA 0.554 56.862 56.287 0.035 0.000 1.103 170 K CB 0.451 32.975 32.500 0.040 0.000 0.848 170 K HN 0.097 nan 8.250 nan 0.000 0.528 171 G N 0.677 109.503 108.800 0.044 0.000 2.143 171 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 171 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 171 G C -0.253 174.687 174.900 0.067 0.000 0.991 171 G CA 0.241 45.372 45.100 0.051 0.000 0.689 171 G HN 0.148 nan 8.290 nan 0.000 0.522 172 V N 0.827 120.785 119.914 0.073 0.000 2.364 172 V HA 0.505 4.624 4.120 -0.001 0.000 0.272 172 V C 0.750 176.899 176.094 0.092 0.000 1.036 172 V CA -0.091 62.263 62.300 0.089 0.000 0.880 172 V CB 1.473 33.355 31.823 0.098 0.000 0.991 172 V HN 0.354 nan 8.190 nan 0.000 0.460 173 E N 1.989 122.250 120.200 0.102 0.000 2.536 173 E HA 0.130 4.479 4.350 -0.001 0.000 0.220 173 E C 0.575 177.267 176.600 0.154 0.000 0.876 173 E CA 0.190 56.653 56.400 0.104 0.000 1.190 173 E CB 1.359 31.116 29.700 0.095 0.000 1.191 173 E HN 0.699 nan 8.360 nan 0.000 0.557 174 S N -0.424 115.365 115.700 0.149 0.000 2.607 174 S HA 0.385 4.854 4.470 -0.001 0.000 0.303 174 S C 1.246 175.810 174.600 -0.061 0.000 1.086 174 S CA -0.687 57.589 58.200 0.126 0.000 0.995 174 S CB 2.123 65.469 63.200 0.243 0.000 1.084 174 S HN -0.167 nan 8.310 nan 0.000 0.507 175 V N 0.759 120.470 119.914 -0.339 0.000 2.490 175 V HA -0.124 3.995 4.120 -0.001 0.000 0.250 175 V C 1.825 177.702 176.094 -0.362 0.000 1.061 175 V CA 1.874 63.845 62.300 -0.548 0.000 1.064 175 V CB -1.309 29.804 31.823 -1.183 0.000 0.670 175 V HN 0.842 nan 8.190 nan 0.000 0.461 176 F N 0.473 120.462 119.950 0.064 0.000 2.186 176 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 176 F C 2.242 178.084 175.800 0.069 0.000 1.090 176 F CA 1.205 59.256 58.000 0.086 0.000 1.307 176 F CB -0.838 38.231 39.000 0.115 0.000 1.019 176 F HN 0.208 nan 8.300 nan 0.000 0.489 177 D N 0.307 120.826 120.400 0.197 0.000 2.144 177 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 177 D C 1.524 177.888 176.300 0.108 0.000 0.984 177 D CA 0.858 54.944 54.000 0.144 0.000 0.834 177 D CB -0.126 40.749 40.800 0.126 0.000 0.955 177 D HN 0.025 nan 8.370 nan 0.000 0.465 183 D N 0.774 121.196 120.400 0.037 0.000 2.126 183 D HA -0.193 4.446 4.640 -0.001 0.000 0.190 183 D C 1.277 177.595 176.300 0.030 0.000 1.001 183 D CA 1.778 55.799 54.000 0.034 0.000 0.841 183 D CB 0.234 41.051 40.800 0.029 0.000 0.949 183 D HN 0.347 nan 8.370 nan 0.000 0.446 184 E N 0.761 120.977 120.200 0.026 0.000 2.085 184 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 184 E C 1.963 178.577 176.600 0.024 0.000 0.994 184 E CA 0.996 57.409 56.400 0.022 0.000 0.801 184 E CB -0.221 29.490 29.700 0.019 0.000 0.743 184 E HN 0.463 nan 8.360 nan 0.000 0.453 185 E N 0.397 120.615 120.200 0.029 0.000 2.047 185 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 185 E C 2.227 178.849 176.600 0.036 0.000 0.987 185 E CA 0.844 57.263 56.400 0.032 0.000 0.799 185 E CB 0.023 29.747 29.700 0.039 0.000 0.752 185 E HN 0.062 nan 8.360 nan 0.000 0.449 186 R N 0.231 120.757 120.500 0.044 0.000 2.081 186 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 186 R C 1.969 178.292 176.300 0.038 0.000 1.131 186 R CA 1.990 58.121 56.100 0.053 0.000 0.960 186 R CB -0.114 30.224 30.300 0.062 0.000 0.856 186 R HN 0.270 nan 8.270 nan 0.000 0.436 187 N N -0.375 118.343 118.700 0.029 0.000 2.216 187 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 187 N C 1.738 177.254 175.510 0.009 0.000 1.017 187 N CA 0.804 53.865 53.050 0.018 0.000 0.861 187 N CB -0.085 38.411 38.487 0.015 0.000 0.986 187 N HN 0.215 nan 8.380 nan 0.000 0.428 188 A N 1.246 124.072 122.820 0.009 0.000 1.902 188 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 188 A C 2.143 179.723 177.584 -0.006 0.000 1.181 188 A CA 1.079 53.116 52.037 0.001 0.000 0.623 188 A CB -0.607 18.396 19.000 0.005 0.000 0.818 188 A HN 0.242 nan 8.150 nan 0.000 0.443 189 L N -0.501 120.725 121.223 0.005 0.000 2.068 189 L HA 0.039 4.378 4.340 -0.001 0.000 0.204 189 L C 2.170 179.036 176.870 -0.007 0.000 1.076 189 L CA 1.648 56.488 54.840 0.001 0.000 0.753 189 L CB -0.325 41.749 42.059 0.026 0.000 0.910 189 L HN 0.376 nan 8.230 nan 0.000 0.439 190 L N -1.440 119.792 121.223 0.014 0.000 2.307 190 L HA 0.044 4.383 4.340 -0.001 0.000 0.211 190 L C 0.593 177.504 176.870 0.067 0.000 1.099 190 L CA 0.026 54.890 54.840 0.040 0.000 0.816 190 L CB -0.370 41.669 42.059 -0.033 0.000 0.952 190 L HN 0.282 nan 8.230 nan 0.000 0.455 191 Q N 0.923 120.731 119.800 0.013 0.000 2.451 191 Q HA -0.168 4.172 4.340 -0.001 0.000 0.305 191 Q C -0.593 175.413 176.000 0.009 0.000 1.345 191 Q CA 0.954 56.757 55.803 -0.001 0.000 0.854 191 Q CB -2.004 26.714 28.738 -0.033 0.000 1.162 191 Q HN 0.474 nan 8.270 nan 0.000 0.440 192 L N -0.029 121.195 121.223 0.002 0.000 2.334 192 L HA 0.488 4.827 4.340 -0.001 0.000 0.272 192 L C 1.335 178.182 176.870 -0.039 0.000 1.020 192 L CA -0.622 54.200 54.840 -0.030 0.000 0.812 192 L CB 1.525 43.558 42.059 -0.043 0.000 1.264 192 L HN 0.186 nan 8.230 nan 0.000 0.439 193 T N -3.427 111.087 114.554 -0.068 0.000 2.766 193 T HA 0.051 4.401 4.350 -0.001 0.000 0.295 193 T C 0.673 175.350 174.700 -0.040 0.000 1.024 193 T CA -0.631 61.438 62.100 -0.051 0.000 1.018 193 T CB 0.847 69.677 68.868 -0.063 0.000 1.002 193 T HN 0.507 nan 8.240 nan 0.000 0.532 194 D N 0.266 120.654 120.400 -0.020 0.000 2.178 194 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 194 D C 2.202 178.500 176.300 -0.003 0.000 0.980 194 D CA 1.340 55.338 54.000 -0.004 0.000 0.842 194 D CB -0.472 40.330 40.800 0.004 0.000 0.948 194 D HN 0.592 nan 8.370 nan 0.000 0.472 195 S N -0.073 115.617 115.700 -0.017 0.000 2.368 195 S HA -0.147 4.322 4.470 -0.001 0.000 0.224 195 S C 1.856 176.444 174.600 -0.019 0.000 1.029 195 S CA 1.015 59.211 58.200 -0.007 0.000 0.988 195 S CB 0.011 63.205 63.200 -0.010 0.000 0.838 195 S HN 0.212 nan 8.310 nan 0.000 0.462 196 Q N 0.099 119.826 119.800 -0.121 0.000 2.084 196 Q HA -0.040 4.300 4.340 -0.001 0.000 0.202 196 Q C 2.099 178.099 176.000 0.001 0.000 0.978 196 Q CA 1.341 56.983 55.803 -0.269 0.000 0.844 196 Q CB -0.184 28.232 28.738 -0.536 0.000 0.898 196 Q HN 0.490 nan 8.270 nan 0.000 0.426 197 I N 0.594 121.170 120.570 0.010 0.000 2.286 197 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 197 I C 2.306 178.474 176.117 0.085 0.000 1.115 197 I CA 1.192 62.530 61.300 0.063 0.000 1.392 197 I CB -1.292 36.733 38.000 0.043 0.000 1.065 197 I HN 0.143 nan 8.210 nan 0.000 0.418 198 A N 0.512 123.374 122.820 0.070 0.000 1.940 198 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 198 A C 1.970 179.618 177.584 0.107 0.000 1.176 198 A CA 1.868 53.951 52.037 0.077 0.000 0.631 198 A CB -0.499 18.538 19.000 0.062 0.000 0.814 198 A HN 0.369 nan 8.150 nan 0.000 0.446 199 D N -0.282 120.206 120.400 0.147 0.000 2.117 199 D HA -0.082 4.557 4.640 -0.001 0.000 0.198 199 D C 2.117 178.517 176.300 0.165 0.000 0.982 199 D CA 1.406 55.511 54.000 0.176 0.000 0.828 199 D CB -0.411 40.560 40.800 0.285 0.000 0.967 199 D HN 0.230 nan 8.370 nan 0.000 0.464 200 V N 1.740 121.758 119.914 0.174 0.000 2.343 200 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 200 V C 2.597 178.773 176.094 0.137 0.000 1.051 200 V CA 1.826 64.208 62.300 0.137 0.000 1.036 200 V CB -0.840 31.075 31.823 0.153 0.000 0.654 200 V HN 0.167 nan 8.190 nan 0.000 0.451 201 A N 0.062 122.953 122.820 0.117 0.000 1.908 201 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 201 A C 2.406 180.050 177.584 0.100 0.000 1.181 201 A CA 2.178 54.273 52.037 0.097 0.000 0.627 201 A CB -0.613 18.435 19.000 0.079 0.000 0.818 201 A HN 0.502 nan 8.150 nan 0.000 0.445 202 R N -1.697 118.870 120.500 0.111 0.000 2.083 202 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 202 R C 1.978 178.348 176.300 0.116 0.000 1.137 202 R CA 2.063 58.224 56.100 0.103 0.000 0.951 202 R CB -0.475 29.892 30.300 0.111 0.000 0.851 202 R HN 0.523 nan 8.270 nan 0.000 0.434 203 F N 0.510 120.470 119.950 0.016 0.000 2.113 203 F HA -0.216 4.311 4.527 -0.001 0.000 0.297 203 F C 2.230 178.021 175.800 -0.014 0.000 1.103 203 F CA 1.567 59.570 58.000 0.006 0.000 1.248 203 F CB -0.445 38.530 39.000 -0.042 0.000 0.999 203 F HN 0.083 nan 8.300 nan 0.000 0.475 204 C N 0.645 120.029 119.300 0.140 0.000 2.411 204 C HA -0.189 4.270 4.460 -0.001 0.000 0.279 204 C C 2.317 177.309 174.990 0.004 0.000 1.288 204 C CA 1.584 60.622 59.018 0.034 0.000 1.764 204 C CB -2.000 25.773 27.740 0.055 0.000 1.974 204 C HN 0.542 nan 8.230 nan 0.000 0.498 205 N N -0.431 118.274 118.700 0.008 0.000 2.515 205 N HA -0.036 4.704 4.740 -0.001 0.000 0.185 205 N C 1.881 177.374 175.510 -0.029 0.000 1.109 205 N CA 0.215 53.272 53.050 0.012 0.000 0.903 205 N CB -0.023 38.481 38.487 0.029 0.000 0.969 205 N HN 0.513 nan 8.380 nan 0.000 0.450 206 R N -0.378 120.055 120.500 -0.112 0.000 2.404 206 R HA 0.068 4.408 4.340 -0.001 0.000 0.237 206 R C -0.478 175.631 176.300 -0.319 0.000 0.907 206 R CA -0.319 55.688 56.100 -0.155 0.000 1.063 206 R CB 0.270 30.494 30.300 -0.126 0.000 1.134 206 R HN 0.118 nan 8.270 nan 0.000 0.529 207 Y N 2.997 122.957 120.300 -0.566 0.000 2.544 207 Y HA 0.171 4.721 4.550 -0.001 0.000 0.330 207 Y C -2.237 173.463 175.900 -0.335 0.000 1.136 207 Y CA -2.615 55.040 58.100 -0.742 0.000 1.417 207 Y CB 0.653 38.733 38.460 -0.634 0.000 1.229 207 Y HN -0.007 nan 8.280 nan 0.000 0.532 208 P HA -0.047 nan 4.420 nan 0.000 0.260 208 P C -0.944 176.306 177.300 -0.083 0.000 1.185 208 P CA 0.629 63.563 63.100 -0.277 0.000 0.763 208 P CB 0.291 31.979 31.700 -0.020 0.000 0.776 209 N N 4.400 123.135 118.700 0.059 0.000 2.790 209 N HA 0.249 4.988 4.740 -0.001 0.000 0.256 209 N C -1.269 174.217 175.510 -0.041 0.000 1.409 209 N CA -0.321 52.775 53.050 0.075 0.000 0.799 209 N CB -0.092 38.468 38.487 0.122 0.000 1.170 209 N HN 0.178 nan 8.380 nan 0.000 0.507 210 I N 0.839 121.379 120.570 -0.050 0.000 2.392 210 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 210 I C 0.371 176.416 176.117 -0.120 0.000 0.985 210 I CA -0.691 60.545 61.300 -0.107 0.000 1.221 210 I CB 1.462 39.366 38.000 -0.160 0.000 1.366 210 I HN 0.130 nan 8.210 nan 0.000 0.467 211 E N 6.578 126.691 120.200 -0.144 0.000 2.130 211 E HA 0.356 4.705 4.350 -0.001 0.000 0.284 211 E C -0.908 175.577 176.600 -0.192 0.000 1.018 211 E CA -0.511 55.808 56.400 -0.135 0.000 0.817 211 E CB 2.196 31.823 29.700 -0.122 0.000 1.078 211 E HN 0.411 nan 8.360 nan 0.000 0.396 212 L N 3.083 124.199 121.223 -0.177 0.000 2.287 212 L HA 0.329 4.668 4.340 -0.001 0.000 0.287 212 L C -0.574 176.167 176.870 -0.214 0.000 1.022 212 L CA -0.263 54.432 54.840 -0.241 0.000 0.814 212 L CB 0.943 42.873 42.059 -0.215 0.000 1.217 212 L HN 0.507 nan 8.230 nan 0.000 0.420 213 S N 3.587 119.171 115.700 -0.194 0.000 2.536 213 S HA 0.746 5.215 4.470 -0.001 0.000 0.298 213 S C -0.967 173.566 174.600 -0.112 0.000 1.083 213 S CA -0.633 57.444 58.200 -0.204 0.000 0.995 213 S CB 1.774 64.853 63.200 -0.203 0.000 1.058 213 S HN 0.629 nan 8.310 nan 0.000 0.488 214 Y N -1.015 119.132 120.300 -0.255 0.000 2.562 214 Y HA 0.798 5.347 4.550 -0.001 0.000 0.345 214 Y C -1.009 174.775 175.900 -0.195 0.000 1.045 214 Y CA -0.985 56.979 58.100 -0.228 0.000 1.028 214 Y CB 1.368 39.668 38.460 -0.266 0.000 1.297 214 Y HN 0.884 nan 8.280 nan 0.000 0.463 215 E N 2.297 122.462 120.200 -0.059 0.000 2.246 215 E HA 0.559 4.909 4.350 -0.001 0.000 0.266 215 E C -1.956 174.630 176.600 -0.023 0.000 0.880 215 E CA -1.044 55.296 56.400 -0.100 0.000 0.762 215 E CB 2.372 32.012 29.700 -0.101 0.000 1.180 215 E HN 0.695 nan 8.360 nan 0.000 0.416 216 V N 4.837 124.745 119.914 -0.010 0.000 2.372 216 V HA 0.087 4.206 4.120 -0.001 0.000 0.261 216 V C 0.265 176.355 176.094 -0.006 0.000 1.055 216 V CA -0.586 61.722 62.300 0.013 0.000 0.930 216 V CB 0.910 32.783 31.823 0.083 0.000 1.031 216 V HN 0.557 nan 8.190 nan 0.000 0.479 217 V N 5.981 125.883 119.914 -0.021 0.000 2.557 217 V HA 0.004 4.123 4.120 -0.001 0.000 0.301 217 V C 0.834 176.915 176.094 -0.021 0.000 1.026 217 V CA 0.165 62.449 62.300 -0.027 0.000 1.137 217 V CB -0.114 31.689 31.823 -0.034 0.000 0.917 217 V HN 1.047 nan 8.190 nan 0.000 0.484 218 D N 2.957 123.346 120.400 -0.019 0.000 2.740 218 D HA -0.227 4.412 4.640 -0.001 0.000 0.231 218 D C 1.394 177.693 176.300 -0.001 0.000 1.194 218 D CA 1.230 55.223 54.000 -0.012 0.000 0.673 218 D CB -0.311 40.479 40.800 -0.017 0.000 0.995 218 D HN 0.864 nan 8.370 nan 0.000 0.411 219 K N 0.302 120.708 120.400 0.010 0.000 2.228 219 K HA -0.208 4.111 4.320 -0.001 0.000 0.205 219 K C 0.934 177.555 176.600 0.035 0.000 1.045 219 K CA 1.405 57.713 56.287 0.035 0.000 0.931 219 K CB 0.206 32.731 32.500 0.042 0.000 0.727 219 K HN 0.141 nan 8.250 nan 0.000 0.458 220 D N -0.380 120.032 120.400 0.020 0.000 2.339 220 D HA 0.022 4.661 4.640 -0.001 0.000 0.217 220 D C 0.114 176.423 176.300 0.015 0.000 1.050 220 D CA 0.417 54.429 54.000 0.020 0.000 0.856 220 D CB 0.701 41.508 40.800 0.012 0.000 0.922 220 D HN 0.041 nan 8.370 nan 0.000 0.518 221 S N 0.321 116.027 115.700 0.009 0.000 2.809 221 S HA 0.272 4.741 4.470 -0.001 0.000 0.248 221 S C 0.543 175.142 174.600 -0.001 0.000 1.071 221 S CA -0.414 57.788 58.200 0.003 0.000 1.059 221 S CB 0.785 63.983 63.200 -0.004 0.000 0.923 221 S HN 0.115 nan 8.310 nan 0.000 0.516 222 I N 2.681 123.254 120.570 0.006 0.000 2.416 222 I HA 0.288 4.457 4.170 -0.001 0.000 0.288 222 I C 0.463 176.582 176.117 0.003 0.000 1.051 222 I CA -0.021 61.276 61.300 -0.005 0.000 1.375 222 I CB 0.622 38.626 38.000 0.006 0.000 1.407 222 I HN -0.031 nan 8.210 nan 0.000 0.516 223 R N 3.923 124.416 120.500 -0.012 0.000 2.637 223 R HA 0.340 4.679 4.340 -0.001 0.000 0.291 223 R C -0.388 175.908 176.300 -0.007 0.000 0.963 223 R CA -0.789 55.310 56.100 -0.001 0.000 0.901 223 R CB 2.016 32.313 30.300 -0.004 0.000 1.160 223 R HN 0.584 nan 8.270 nan 0.000 0.457 224 S N 0.811 116.518 115.700 0.011 0.000 2.626 224 S HA 0.130 4.599 4.470 -0.001 0.000 0.303 224 S C 1.346 175.945 174.600 -0.003 0.000 1.256 224 S CA 1.630 59.837 58.200 0.012 0.000 1.069 224 S CB 0.066 63.285 63.200 0.031 0.000 0.807 224 S HN 0.866 nan 8.310 nan 0.000 0.500 225 G N 3.355 112.148 108.800 -0.012 0.000 2.253 225 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.251 225 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.251 225 G C 0.608 175.489 174.900 -0.031 0.000 0.998 225 G CA 0.284 45.376 45.100 -0.014 0.000 0.621 225 G HN 1.261 nan 8.290 nan 0.000 0.524 226 G N 0.714 109.488 108.800 -0.044 0.000 2.563 226 G HA2 0.649 4.608 3.960 -0.001 0.000 0.283 226 G HA3 0.649 4.608 3.960 -0.001 0.000 0.283 226 G C -2.071 172.767 174.900 -0.104 0.000 1.309 226 G CA -0.300 44.765 45.100 -0.058 0.000 1.022 226 G HN 0.373 nan 8.290 nan 0.000 0.501 227 P HA 0.324 nan 4.420 nan 0.000 0.284 227 P C -0.871 176.282 177.300 -0.245 0.000 1.253 227 P CA -0.332 62.667 63.100 -0.168 0.000 0.800 227 P CB 1.902 33.537 31.700 -0.108 0.000 0.961 228 V N 4.180 123.828 119.914 -0.442 0.000 2.334 228 V HA 0.198 4.317 4.120 -0.001 0.000 0.281 228 V C 0.315 176.196 176.094 -0.356 0.000 1.016 228 V CA -0.641 61.350 62.300 -0.515 0.000 0.832 228 V CB 1.719 32.863 31.823 -1.131 0.000 0.999 228 V HN 0.285 nan 8.190 nan 0.000 0.439 229 V N 5.922 125.739 119.914 -0.162 0.000 2.398 229 V HA 0.482 4.601 4.120 -0.001 0.000 0.286 229 V C -0.123 175.948 176.094 -0.038 0.000 1.026 229 V CA -0.573 61.681 62.300 -0.076 0.000 0.868 229 V CB 1.985 33.774 31.823 -0.056 0.000 0.982 229 V HN 0.568 nan 8.190 nan 0.000 0.443 230 V N 6.370 126.278 119.914 -0.011 0.000 2.378 230 V HA 0.399 4.518 4.120 -0.001 0.000 0.288 230 V C -0.477 175.600 176.094 -0.028 0.000 1.016 230 V CA -0.553 61.724 62.300 -0.039 0.000 0.840 230 V CB 1.519 33.282 31.823 -0.100 0.000 0.994 230 V HN 0.564 nan 8.190 nan 0.000 0.431 231 L N 6.549 127.757 121.223 -0.026 0.000 2.255 231 L HA 0.492 4.831 4.340 -0.001 0.000 0.289 231 L C -0.026 176.828 176.870 -0.026 0.000 1.046 231 L CA 0.282 55.105 54.840 -0.028 0.000 0.816 231 L CB 1.527 43.564 42.059 -0.037 0.000 1.197 231 L HN 0.402 nan 8.230 nan 0.000 0.427 232 V N 3.960 123.852 119.914 -0.038 0.000 2.483 232 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 232 V C -0.125 175.911 176.094 -0.097 0.000 1.035 232 V CA -0.796 61.469 62.300 -0.059 0.000 0.896 232 V CB 1.722 33.497 31.823 -0.079 0.000 0.986 232 V HN 0.668 nan 8.190 nan 0.000 0.447 233 Q N 4.178 123.900 119.800 -0.129 0.000 2.337 233 Q HA 0.685 5.025 4.340 -0.001 0.000 0.270 233 Q C -1.532 174.338 176.000 -0.217 0.000 1.043 233 Q CA -0.594 55.120 55.803 -0.148 0.000 0.794 233 Q CB 2.871 31.536 28.738 -0.122 0.000 1.281 233 Q HN 0.597 nan 8.270 nan 0.000 0.446 234 L N 1.435 122.515 121.223 -0.238 0.000 2.346 234 L HA 0.614 4.954 4.340 -0.001 0.000 0.274 234 L C -0.448 176.295 176.870 -0.211 0.000 1.007 234 L CA -0.606 54.046 54.840 -0.313 0.000 0.818 234 L CB 2.013 43.813 42.059 -0.432 0.000 1.284 234 L HN 0.611 nan 8.230 nan 0.000 0.424 235 E N 2.677 122.759 120.200 -0.198 0.000 2.274 235 E HA 0.331 4.680 4.350 -0.001 0.000 0.269 235 E C -1.182 175.346 176.600 -0.120 0.000 0.891 235 E CA -0.794 55.525 56.400 -0.134 0.000 0.784 235 E CB 1.573 31.205 29.700 -0.112 0.000 1.225 235 E HN 0.499 nan 8.360 nan 0.000 0.412 236 R N 3.060 123.507 120.500 -0.087 0.000 2.389 236 R HA 0.117 4.456 4.340 -0.001 0.000 0.295 236 R C 0.358 176.630 176.300 -0.046 0.000 1.075 236 R CA -0.209 55.855 56.100 -0.060 0.000 1.005 236 R CB 0.793 31.076 30.300 -0.027 0.000 0.987 236 R HN 0.572 nan 8.270 nan 0.000 0.452 237 E N 1.796 121.972 120.200 -0.040 0.000 2.389 237 E HA -0.045 4.304 4.350 -0.001 0.000 0.199 237 E C 0.463 177.063 176.600 0.000 0.000 0.978 237 E CA 0.370 56.752 56.400 -0.029 0.000 0.912 237 E CB 0.251 29.922 29.700 -0.049 0.000 0.907 237 E HN 0.606 nan 8.360 nan 0.000 0.494 238 E N 1.661 121.872 120.200 0.018 0.000 2.409 238 E HA -0.003 4.346 4.350 -0.001 0.000 0.257 238 E C 0.380 176.993 176.600 0.021 0.000 1.150 238 E CA 0.094 56.517 56.400 0.039 0.000 0.942 238 E CB 1.071 30.798 29.700 0.044 0.000 0.979 238 E HN -0.039 nan 8.360 nan 0.000 0.447 239 E N 0.171 120.387 120.200 0.026 0.000 2.072 239 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 239 E C 0.145 176.753 176.600 0.014 0.000 0.985 239 E CA 1.042 57.453 56.400 0.020 0.000 0.801 239 E CB 0.240 29.956 29.700 0.025 0.000 0.750 239 E HN 0.299 nan 8.360 nan 0.000 0.452 240 V N 1.266 121.186 119.914 0.010 0.000 2.435 240 V HA 0.215 4.334 4.120 -0.001 0.000 0.290 240 V C -0.063 176.038 176.094 0.010 0.000 1.030 240 V CA -0.592 61.714 62.300 0.009 0.000 0.881 240 V CB 1.854 33.683 31.823 0.009 0.000 0.983 240 V HN 0.009 nan 8.190 nan 0.000 0.445 241 T N 3.438 118.003 114.554 0.019 0.000 2.824 241 T HA 0.832 5.181 4.350 -0.001 0.000 0.280 241 T C 0.312 175.032 174.700 0.032 0.000 0.995 241 T CA 0.188 62.306 62.100 0.030 0.000 1.009 241 T CB 1.544 70.430 68.868 0.029 0.000 0.955 241 T HN 1.268 nan 8.240 nan 0.000 0.452 242 G N 3.117 111.943 108.800 0.043 0.000 2.327 242 G HA2 0.436 4.395 3.960 -0.001 0.000 0.291 242 G HA3 0.436 4.395 3.960 -0.001 0.000 0.291 242 G C -3.247 171.679 174.900 0.043 0.000 1.290 242 G CA -0.978 44.145 45.100 0.038 0.000 0.857 242 G HN 0.541 nan 8.290 nan 0.000 0.520 243 P HA 0.366 nan 4.420 nan 0.000 0.269 243 P C 0.266 177.583 177.300 0.028 0.000 1.217 243 P CA -0.451 62.659 63.100 0.016 0.000 0.783 243 P CB 0.661 32.370 31.700 0.015 0.000 0.898 244 V N 3.087 122.981 119.914 -0.034 0.000 2.673 244 V HA -0.021 4.098 4.120 -0.001 0.000 0.303 244 V C 0.790 176.882 176.094 -0.003 0.000 1.046 244 V CA 0.417 62.661 62.300 -0.093 0.000 1.126 244 V CB -0.155 31.454 31.823 -0.357 0.000 0.934 244 V HN 0.341 nan 8.190 nan 0.000 0.487 245 I N 4.356 124.994 120.570 0.112 0.000 2.301 245 I HA 0.532 4.701 4.170 -0.001 0.000 0.292 245 I C 0.398 176.631 176.117 0.194 0.000 1.046 245 I CA 0.180 61.594 61.300 0.189 0.000 1.282 245 I CB 1.000 39.189 38.000 0.315 0.000 1.409 245 I HN 0.732 nan 8.210 nan 0.000 0.484 246 A N 7.693 130.584 122.820 0.119 0.000 3.005 246 A HA 0.497 4.817 4.320 -0.001 0.000 0.308 246 A C -2.044 175.613 177.584 0.122 0.000 1.173 246 A CA -0.882 51.215 52.037 0.100 0.000 0.796 246 A CB 0.267 19.281 19.000 0.023 0.000 1.325 246 A HN 0.478 nan 8.150 nan 0.000 0.467 247 P HA -0.152 nan 4.420 nan 0.000 0.218 247 P C 0.905 178.249 177.300 0.073 0.000 1.146 247 P CA 1.133 64.270 63.100 0.063 0.000 0.813 247 P CB 0.204 31.912 31.700 0.015 0.000 0.778 248 L N -3.496 117.788 121.223 0.102 0.000 2.628 248 L HA 0.210 4.550 4.340 -0.001 0.000 0.229 248 L C 0.431 177.450 176.870 0.249 0.000 1.137 248 L CA -0.387 54.536 54.840 0.138 0.000 0.909 248 L CB -0.143 41.969 42.059 0.089 0.000 1.137 248 L HN -0.074 nan 8.230 nan 0.000 0.470 249 F N 1.198 121.185 119.950 0.063 0.000 2.402 249 F HA 0.400 4.926 4.527 -0.001 0.000 0.355 249 F C -1.601 174.199 175.800 -0.001 0.000 1.123 249 F CA -2.311 55.707 58.000 0.029 0.000 1.021 249 F CB 1.385 40.386 39.000 0.001 0.000 1.160 249 F HN -0.188 nan 8.300 nan 0.000 0.451 250 P HA -0.196 nan 4.420 nan 0.000 0.214 250 P C -0.382 176.832 177.300 -0.144 0.000 1.169 250 P CA 1.593 64.534 63.100 -0.265 0.000 0.908 250 P CB 0.100 31.593 31.700 -0.346 0.000 0.791 251 Q N 0.022 119.705 119.800 -0.195 0.000 2.354 251 Q HA 0.138 4.477 4.340 -0.001 0.000 0.244 251 Q C 0.342 176.461 176.000 0.198 0.000 0.969 251 Q CA -0.573 55.256 55.803 0.043 0.000 0.885 251 Q CB 0.620 29.402 28.738 0.074 0.000 1.241 251 Q HN 0.064 nan 8.270 nan 0.000 0.461 252 K N 2.317 122.782 120.400 0.108 0.000 2.412 252 K HA 0.085 4.404 4.320 -0.001 0.000 0.281 252 K C -0.611 176.033 176.600 0.074 0.000 1.027 252 K CA 0.174 56.510 56.287 0.081 0.000 0.989 252 K CB 0.562 33.087 32.500 0.042 0.000 0.935 252 K HN 0.479 nan 8.250 nan 0.000 0.475 253 R N 2.948 123.460 120.500 0.020 0.000 2.740 253 R HA 0.269 4.608 4.340 -0.001 0.000 0.282 253 R C -0.786 175.457 176.300 -0.096 0.000 0.969 253 R CA -1.021 55.039 56.100 -0.068 0.000 0.918 253 R CB 1.696 31.871 30.300 -0.208 0.000 1.175 253 R HN 0.640 nan 8.270 nan 0.000 0.464 254 E N 1.633 121.765 120.200 -0.114 0.000 2.214 254 E HA 0.140 4.490 4.350 -0.001 0.000 0.274 254 E C -0.611 175.882 176.600 -0.178 0.000 0.977 254 E CA -0.618 55.718 56.400 -0.105 0.000 0.827 254 E CB 1.442 31.099 29.700 -0.071 0.000 1.130 254 E HN 0.404 nan 8.360 nan 0.000 0.394 255 E N 0.784 120.898 120.200 -0.144 0.000 2.415 255 E HA 0.256 4.605 4.350 -0.001 0.000 0.260 255 E C -0.264 176.153 176.600 -0.305 0.000 1.016 255 E CA 0.053 56.316 56.400 -0.227 0.000 0.924 255 E CB 0.522 30.211 29.700 -0.018 0.000 0.961 255 E HN 0.520 nan 8.360 nan 0.000 0.459 256 G N 3.560 112.022 108.800 -0.563 0.000 2.481 256 G HA2 0.529 4.489 3.960 -0.001 0.000 0.315 256 G HA3 0.529 4.489 3.960 -0.001 0.000 0.315 256 G C -1.703 172.665 174.900 -0.887 0.000 1.231 256 G CA -0.654 44.106 45.100 -0.567 0.000 0.968 256 G HN 0.478 nan 8.290 nan 0.000 0.482 257 W N -0.580 120.467 121.300 -0.421 0.000 3.031 257 W HA 0.707 5.366 4.660 -0.001 0.000 0.337 257 W C -1.098 175.212 176.519 -0.347 0.000 1.187 257 W CA -0.967 56.160 57.345 -0.363 0.000 1.166 257 W CB 1.971 31.325 29.460 -0.177 0.000 1.437 257 W HN 0.343 nan 8.180 nan 0.000 0.551 258 W N 1.500 122.922 121.300 0.202 0.000 2.819 258 W HA 0.653 5.313 4.660 -0.000 0.000 0.337 258 W C -1.349 175.332 176.519 0.269 0.000 1.077 258 W CA -1.099 56.349 57.345 0.173 0.000 1.226 258 W CB 1.822 31.331 29.460 0.081 0.000 1.419 258 W HN -0.151 nan 8.180 nan 0.000 0.502 259 V N 3.410 123.619 119.914 0.491 0.000 2.495 259 V HA 0.593 4.712 4.120 -0.001 0.000 0.298 259 V C -0.307 175.978 176.094 0.320 0.000 1.031 259 V CA -0.794 61.761 62.300 0.425 0.000 0.871 259 V CB 1.825 33.836 31.823 0.312 0.000 0.988 259 V HN 0.264 nan 8.190 nan 0.000 0.432 260 V N 5.699 125.802 119.914 0.315 0.000 2.841 260 V HA 0.571 4.691 4.120 -0.001 0.000 0.310 260 V C -0.617 175.654 176.094 0.296 0.000 1.090 260 V CA -0.538 61.914 62.300 0.252 0.000 0.930 260 V CB 2.401 34.336 31.823 0.188 0.000 1.014 260 V HN 0.684 nan 8.190 nan 0.000 0.425 261 I N 2.539 123.218 120.570 0.182 0.000 2.406 261 I HA 0.824 4.993 4.170 -0.001 0.000 0.290 261 I C 0.454 176.615 176.117 0.074 0.000 0.999 261 I CA -0.130 61.257 61.300 0.145 0.000 1.124 261 I CB 2.003 39.994 38.000 -0.016 0.000 1.289 261 I HN 0.814 nan 8.210 nan 0.000 0.441 262 G N 3.638 112.546 108.800 0.180 0.000 2.682 262 G HA2 0.312 4.271 3.960 -0.001 0.000 0.290 262 G HA3 0.312 4.271 3.960 -0.001 0.000 0.290 262 G C -2.077 172.939 174.900 0.194 0.000 1.425 262 G CA -0.298 44.890 45.100 0.146 0.000 0.807 262 G HN 0.445 nan 8.290 nan 0.000 0.482 263 D N 0.333 120.824 120.400 0.152 0.000 2.460 263 D HA 0.494 5.134 4.640 -0.001 0.000 0.232 263 D C 1.265 177.614 176.300 0.083 0.000 1.079 263 D CA 0.016 54.080 54.000 0.107 0.000 0.864 263 D CB 1.393 42.244 40.800 0.084 0.000 1.048 263 D HN 0.408 nan 8.370 nan 0.000 0.523 264 A N 4.933 127.809 122.820 0.094 0.000 1.972 264 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 264 A C 2.012 179.624 177.584 0.047 0.000 1.169 264 A CA 1.060 53.157 52.037 0.100 0.000 0.635 264 A CB -0.111 18.961 19.000 0.120 0.000 0.810 264 A HN 0.417 nan 8.150 nan 0.000 0.446 265 K N 0.519 120.927 120.400 0.014 0.000 2.057 265 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 265 K C 2.031 178.638 176.600 0.012 0.000 1.049 265 K CA 1.709 57.997 56.287 0.002 0.000 0.931 265 K CB -0.568 31.918 32.500 -0.024 0.000 0.714 265 K HN 0.658 nan 8.250 nan 0.000 0.440 266 S N 0.063 115.775 115.700 0.020 0.000 2.540 266 S HA 0.047 4.516 4.470 -0.001 0.000 0.218 266 S C 0.438 175.065 174.600 0.045 0.000 0.977 266 S CA 0.087 58.305 58.200 0.031 0.000 0.918 266 S CB -0.164 63.058 63.200 0.036 0.000 0.806 266 S HN 0.311 nan 8.310 nan 0.000 0.496 267 N N 1.174 119.902 118.700 0.047 0.000 2.735 267 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 267 N C -0.680 174.874 175.510 0.072 0.000 1.083 267 N CA 0.887 53.968 53.050 0.053 0.000 0.703 267 N CB -1.728 36.785 38.487 0.043 0.000 1.005 267 N HN 0.564 nan 8.380 nan 0.000 0.550 268 S N 0.116 115.855 115.700 0.064 0.000 2.437 268 S HA 0.562 5.031 4.470 -0.001 0.000 0.305 268 S C -0.323 174.291 174.600 0.024 0.000 1.109 268 S CA -0.862 57.370 58.200 0.055 0.000 1.099 268 S CB 0.812 64.043 63.200 0.052 0.000 1.004 268 S HN 0.343 nan 8.310 nan 0.000 0.475 269 L N 6.963 128.182 121.223 -0.007 0.000 2.255 269 L HA 0.495 4.834 4.340 -0.001 0.000 0.289 269 L C 0.387 177.220 176.870 -0.061 0.000 1.046 269 L CA -0.335 54.480 54.840 -0.040 0.000 0.816 269 L CB 0.420 42.437 42.059 -0.070 0.000 1.197 269 L HN 0.847 nan 8.230 nan 0.000 0.427 270 I N 1.780 122.299 120.570 -0.084 0.000 2.556 270 I HA 0.079 4.248 4.170 -0.001 0.000 0.251 270 I C 0.416 176.484 176.117 -0.080 0.000 1.105 270 I CA 0.441 61.664 61.300 -0.129 0.000 1.436 270 I CB 0.172 37.971 38.000 -0.336 0.000 1.139 270 I HN 0.491 nan 8.210 nan 0.000 0.438 271 S N 0.662 116.327 115.700 -0.059 0.000 2.546 271 S HA 0.664 5.134 4.470 -0.001 0.000 0.274 271 S C -0.800 173.829 174.600 0.048 0.000 1.121 271 S CA -0.439 57.770 58.200 0.015 0.000 0.887 271 S CB 2.968 66.204 63.200 0.061 0.000 1.094 271 S HN 0.156 nan 8.310 nan 0.000 0.474 272 I N 1.469 122.080 120.570 0.070 0.000 2.775 272 I HA 0.559 4.728 4.170 -0.001 0.000 0.295 272 I C -1.991 174.216 176.117 0.151 0.000 1.287 272 I CA -0.396 60.973 61.300 0.115 0.000 1.029 272 I CB 1.676 39.720 38.000 0.074 0.000 1.282 272 I HN 0.512 nan 8.210 nan 0.000 0.426 273 K N 6.308 126.836 120.400 0.214 0.000 2.498 273 K HA 0.552 4.871 4.320 -0.001 0.000 0.254 273 K C -1.445 175.303 176.600 0.246 0.000 0.933 273 K CA -0.918 55.485 56.287 0.193 0.000 0.806 273 K CB 2.783 35.367 32.500 0.139 0.000 1.301 273 K HN 0.563 nan 8.250 nan 0.000 0.432 274 R N 2.463 123.059 120.500 0.159 0.000 2.474 274 R HA 0.634 4.973 4.340 -0.001 0.000 0.295 274 R C -0.379 175.927 176.300 0.010 0.000 0.980 274 R CA -0.773 55.331 56.100 0.005 0.000 0.934 274 R CB 0.903 31.153 30.300 -0.083 0.000 1.101 274 R HN 0.538 nan 8.270 nan 0.000 0.469 275 L N -1.858 119.366 121.223 0.002 0.000 2.568 275 L HA 0.704 5.043 4.340 -0.001 0.000 0.257 275 L C -0.902 176.028 176.870 0.100 0.000 1.024 275 L CA -0.827 54.050 54.840 0.062 0.000 0.854 275 L CB 2.639 44.767 42.059 0.115 0.000 1.460 275 L HN 0.696 nan 8.230 nan 0.000 0.409 276 T N 0.236 114.848 114.554 0.096 0.000 2.885 276 T HA 0.769 5.119 4.350 -0.001 0.000 0.285 276 T C -0.954 173.832 174.700 0.144 0.000 1.019 276 T CA -0.658 61.520 62.100 0.131 0.000 1.010 276 T CB 1.877 70.773 68.868 0.046 0.000 1.022 276 T HN 0.826 nan 8.240 nan 0.000 0.466 277 L N 1.859 123.198 121.223 0.193 0.000 2.385 277 L HA 0.574 4.913 4.340 -0.001 0.000 0.273 277 L C 0.184 177.104 176.870 0.083 0.000 0.990 277 L CA -0.363 54.538 54.840 0.103 0.000 0.821 277 L CB 1.985 44.069 42.059 0.042 0.000 1.279 277 L HN 0.695 nan 8.230 nan 0.000 0.412 278 Q N 1.907 121.729 119.800 0.037 0.000 2.674 278 Q HA 0.223 4.562 4.340 -0.001 0.000 0.357 278 Q C 0.840 176.845 176.000 0.009 0.000 1.089 278 Q CA 0.490 56.309 55.803 0.027 0.000 0.577 278 Q CB -0.186 28.560 28.738 0.014 0.000 4.433 278 Q HN 0.761 nan 8.270 nan 0.000 0.364 279 Q N 0.093 119.889 119.800 -0.007 0.000 2.134 279 Q HA 0.163 4.502 4.340 -0.001 0.000 0.195 279 Q C -0.156 175.819 176.000 -0.042 0.000 0.958 279 Q CA 1.158 56.949 55.803 -0.021 0.000 0.840 279 Q CB 0.623 29.349 28.738 -0.019 0.000 0.918 279 Q HN 0.113 nan 8.270 nan 0.000 0.467 280 K N -1.179 119.195 120.400 -0.043 0.000 2.469 280 K HA 0.808 5.128 4.320 -0.001 0.000 0.254 280 K C -1.631 174.935 176.600 -0.057 0.000 0.939 280 K CA -0.716 55.533 56.287 -0.062 0.000 0.812 280 K CB 2.472 34.938 32.500 -0.058 0.000 1.301 280 K HN 0.035 nan 8.250 nan 0.000 0.433 281 A N 1.901 124.675 122.820 -0.077 0.000 2.594 281 A HA 0.588 4.908 4.320 -0.001 0.000 0.295 281 A C -1.658 175.881 177.584 -0.075 0.000 1.071 281 A CA -0.863 51.137 52.037 -0.061 0.000 0.685 281 A CB 1.483 20.453 19.000 -0.049 0.000 1.285 281 A HN 0.598 nan 8.150 nan 0.000 0.405 282 K N 0.750 121.119 120.400 -0.052 0.000 2.292 282 K HA 0.679 4.998 4.320 -0.001 0.000 0.257 282 K C -1.447 175.134 176.600 -0.033 0.000 0.940 282 K CA -0.645 55.611 56.287 -0.052 0.000 0.811 282 K CB 2.385 34.859 32.500 -0.043 0.000 1.120 282 K HN 0.417 nan 8.250 nan 0.000 0.428 283 V N 2.848 122.742 119.914 -0.032 0.000 2.638 283 V HA 0.342 4.461 4.120 -0.001 0.000 0.306 283 V C -0.669 175.424 176.094 -0.001 0.000 1.052 283 V CA -0.939 61.359 62.300 -0.003 0.000 0.885 283 V CB 1.806 33.640 31.823 0.017 0.000 0.999 283 V HN 0.658 nan 8.190 nan 0.000 0.424 284 K N 5.056 125.463 120.400 0.011 0.000 2.307 284 K HA 0.743 5.063 4.320 -0.001 0.000 0.263 284 K C -1.548 175.072 176.600 0.032 0.000 0.973 284 K CA -0.534 55.759 56.287 0.011 0.000 0.846 284 K CB 1.225 33.727 32.500 0.003 0.000 1.100 284 K HN 0.639 nan 8.250 nan 0.000 0.438 285 L N 3.811 125.058 121.223 0.041 0.000 2.333 285 L HA 0.530 4.869 4.340 -0.001 0.000 0.269 285 L C -0.633 176.291 176.870 0.091 0.000 1.010 285 L CA -0.857 54.030 54.840 0.077 0.000 0.818 285 L CB 1.904 44.023 42.059 0.098 0.000 1.306 285 L HN 0.840 nan 8.230 nan 0.000 0.430 286 D N 1.162 121.635 120.400 0.121 0.000 2.602 286 D HA 0.583 5.222 4.640 -0.001 0.000 0.236 286 D C -1.240 175.187 176.300 0.211 0.000 1.209 286 D CA -0.344 53.712 54.000 0.093 0.000 0.831 286 D CB 2.674 43.476 40.800 0.003 0.000 1.478 286 D HN 0.287 nan 8.370 nan 0.000 0.438 287 F N -1.921 118.005 119.950 -0.040 0.000 2.713 287 F HA 0.544 5.070 4.527 -0.001 0.000 0.311 287 F C -1.495 174.273 175.800 -0.053 0.000 1.141 287 F CA -1.314 56.653 58.000 -0.055 0.000 0.939 287 F CB 0.810 39.754 39.000 -0.095 0.000 1.325 287 F HN 0.123 nan 8.300 nan 0.000 0.453 288 V N 2.545 122.505 119.914 0.077 0.000 2.521 288 V HA 0.493 4.613 4.120 -0.001 0.000 0.286 288 V C 0.792 176.864 176.094 -0.037 0.000 1.034 288 V CA -0.029 62.258 62.300 -0.021 0.000 1.045 288 V CB 0.372 32.217 31.823 0.037 0.000 0.974 288 V HN 1.067 nan 8.190 nan 0.000 0.480 289 A N 9.022 131.754 122.820 -0.146 0.000 2.440 289 A HA 0.552 4.871 4.320 -0.001 0.000 0.251 289 A C -1.435 176.133 177.584 -0.027 0.000 1.089 289 A CA -0.960 51.014 52.037 -0.105 0.000 0.779 289 A CB -0.056 18.877 19.000 -0.111 0.000 1.022 289 A HN 0.721 nan 8.150 nan 0.000 0.492 290 P HA 0.302 nan 4.420 nan 0.000 0.312 290 P C 0.230 177.516 177.300 -0.024 0.000 1.307 290 P CA -0.017 63.032 63.100 -0.085 0.000 0.738 290 P CB 0.361 31.892 31.700 -0.281 0.000 1.422 291 A N -0.146 122.705 122.820 0.052 0.000 2.466 291 A HA 0.291 4.610 4.320 -0.001 0.000 0.238 291 A C 0.797 178.508 177.584 0.212 0.000 1.074 291 A CA 0.323 52.434 52.037 0.124 0.000 0.774 291 A CB -1.195 17.887 19.000 0.137 0.000 1.015 291 A HN 0.644 nan 8.150 nan 0.000 0.498 292 T N -0.306 114.333 114.554 0.142 0.000 2.946 292 T HA 0.499 4.848 4.350 -0.001 0.000 0.312 292 T C 0.649 175.441 174.700 0.153 0.000 1.066 292 T CA 0.480 62.661 62.100 0.136 0.000 1.138 292 T CB 0.316 69.230 68.868 0.076 0.000 1.014 292 T HN 2.576 nan 8.240 nan 0.000 0.544 293 G N 0.718 109.597 108.800 0.131 0.000 2.347 293 G HA2 0.497 4.456 3.960 -0.001 0.000 0.341 293 G HA3 0.497 4.456 3.960 -0.001 0.000 0.341 293 G C -0.630 174.265 174.900 -0.008 0.000 1.287 293 G CA -0.412 44.704 45.100 0.026 0.000 0.984 293 G HN 1.476 nan 8.290 nan 0.000 0.526 294 A N -0.122 122.603 122.820 -0.158 0.000 2.331 294 A HA 0.840 5.159 4.320 -0.001 0.000 0.283 294 A C -0.218 177.117 177.584 -0.414 0.000 1.142 294 A CA 0.117 52.069 52.037 -0.141 0.000 0.812 294 A CB 0.530 19.474 19.000 -0.093 0.000 1.074 294 A HN 1.129 nan 8.150 nan 0.000 0.497 295 H N 0.733 119.794 119.070 -0.014 0.000 2.895 295 H HA 0.504 5.060 4.556 -0.001 0.000 0.373 295 H C -0.741 174.413 175.328 -0.290 0.000 1.174 295 H CA -0.734 55.225 56.048 -0.148 0.000 1.144 295 H CB 1.683 31.401 29.762 -0.073 0.000 1.793 295 H HN 0.673 nan 8.280 nan 0.000 0.551 296 N N 1.378 119.812 118.700 -0.443 0.000 2.269 296 N HA 0.326 5.066 4.740 -0.001 0.000 0.304 296 N C -1.323 173.623 175.510 -0.939 0.000 1.072 296 N CA -0.411 52.338 53.050 -0.502 0.000 0.802 296 N CB 2.232 40.552 38.487 -0.278 0.000 1.348 296 N HN 0.445 nan 8.380 nan 0.000 0.484 297 Y N -0.689 119.296 120.300 -0.525 0.000 2.715 297 Y HA 0.459 5.008 4.550 -0.001 0.000 0.331 297 Y C 0.058 175.605 175.900 -0.589 0.000 1.197 297 Y CA -0.675 57.059 58.100 -0.609 0.000 1.079 297 Y CB 1.694 39.628 38.460 -0.878 0.000 1.298 297 Y HN 0.199 nan 8.280 nan 0.000 0.477 298 T N 2.378 116.851 114.554 -0.134 0.000 2.848 298 T HA 0.449 4.799 4.350 -0.001 0.000 0.285 298 T C -1.656 173.023 174.700 -0.035 0.000 0.995 298 T CA -0.491 61.518 62.100 -0.153 0.000 0.970 298 T CB 1.194 69.867 68.868 -0.325 0.000 0.976 298 T HN 0.411 nan 8.240 nan 0.000 0.441 299 L N 4.612 125.869 121.223 0.056 0.000 2.264 299 L HA 0.594 4.934 4.340 -0.001 0.000 0.289 299 L C -1.615 175.165 176.870 -0.150 0.000 1.044 299 L CA -0.335 54.533 54.840 0.047 0.000 0.807 299 L CB -0.008 41.974 42.059 -0.129 0.000 1.192 299 L HN 0.571 nan 8.230 nan 0.000 0.425 300 Y N 5.172 125.566 120.300 0.157 0.000 2.446 300 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 300 Y C -0.351 175.728 175.900 0.299 0.000 1.055 300 Y CA -0.418 57.787 58.100 0.175 0.000 1.101 300 Y CB 1.675 40.211 38.460 0.126 0.000 1.221 300 Y HN 0.597 nan 8.280 nan 0.000 0.460 304 D N 1.003 121.116 120.400 -0.479 0.000 2.501 304 D HA 0.543 5.182 4.640 -0.001 0.000 0.224 304 D C 0.663 176.757 176.300 -0.343 0.000 1.202 304 D CA 0.387 54.247 54.000 -0.232 0.000 0.829 304 D CB 0.567 41.092 40.800 -0.458 0.000 1.023 304 D HN 0.566 nan 8.370 nan 0.000 0.499 305 A N -1.049 121.502 122.820 -0.449 0.000 2.010 305 A HA 0.341 4.660 4.320 -0.001 0.000 0.193 305 A C -0.251 176.994 177.584 -0.566 0.000 1.659 305 A CA 0.034 51.740 52.037 -0.553 0.000 1.175 305 A CB 0.525 19.102 19.000 -0.705 0.000 1.301 305 A HN 0.111 nan 8.150 nan 0.000 0.448 309 C N 2.055 121.311 119.300 -0.074 0.000 2.791 309 C HA 0.340 4.800 4.460 -0.001 0.000 0.270 309 C C 0.273 175.370 174.990 0.179 0.000 1.257 309 C CA -1.010 58.051 59.018 0.071 0.000 1.699 309 C CB -0.805 26.980 27.740 0.076 0.000 1.904 309 C HN 0.328 nan 8.230 nan 0.000 0.603 310 D N 1.563 122.038 120.400 0.125 0.000 2.313 310 D HA 0.325 4.965 4.640 -0.001 0.000 0.247 310 D C -0.078 176.330 176.300 0.180 0.000 1.094 310 D CA 0.517 54.624 54.000 0.178 0.000 0.925 310 D CB 0.623 41.514 40.800 0.152 0.000 1.188 310 D HN 0.469 nan 8.370 nan 0.000 0.430 311 Q N 0.619 120.552 119.800 0.223 0.000 2.397 311 Q HA 0.523 4.862 4.340 -0.001 0.000 0.275 311 Q C -0.800 175.169 176.000 -0.052 0.000 1.090 311 Q CA -0.755 55.086 55.803 0.063 0.000 0.809 311 Q CB 2.809 31.645 28.738 0.164 0.000 1.362 311 Q HN 0.305 nan 8.270 nan 0.000 0.431 312 E N 1.284 121.252 120.200 -0.386 0.000 2.275 312 E HA 0.438 4.787 4.350 -0.001 0.000 0.270 312 E C -1.707 174.467 176.600 -0.712 0.000 0.882 312 E CA -0.543 55.599 56.400 -0.430 0.000 0.758 312 E CB 1.805 31.351 29.700 -0.257 0.000 1.195 312 E HN 0.406 nan 8.360 nan 0.000 0.419 313 Y N 1.248 121.479 120.300 -0.115 0.000 2.331 313 Y HA 0.260 4.809 4.550 -0.001 0.000 0.326 313 Y C -0.315 175.599 175.900 0.022 0.000 1.020 313 Y CA -0.975 57.118 58.100 -0.012 0.000 1.136 313 Y CB 1.548 40.009 38.460 0.001 0.000 1.157 313 Y HN 0.153 nan 8.280 nan 0.000 0.444 314 K N 5.126 125.632 120.400 0.177 0.000 2.316 314 K HA 0.393 4.712 4.320 -0.001 0.000 0.289 314 K C -0.830 175.923 176.600 0.254 0.000 1.070 314 K CA -0.224 56.129 56.287 0.111 0.000 0.928 314 K CB 0.466 32.988 32.500 0.037 0.000 1.039 314 K HN 0.566 nan 8.250 nan 0.000 0.480 315 F N -0.633 119.389 119.950 0.119 0.000 2.618 315 F HA 0.670 5.197 4.527 -0.001 0.000 0.332 315 F C -0.237 175.681 175.800 0.197 0.000 1.061 315 F CA -1.027 57.090 58.000 0.197 0.000 0.974 315 F CB 1.287 40.438 39.000 0.252 0.000 1.310 315 F HN 0.361 nan 8.300 nan 0.000 0.491 316 S N 0.569 116.471 115.700 0.338 0.000 2.599 316 S HA 0.878 5.348 4.470 -0.001 0.000 0.287 316 S C -0.989 173.820 174.600 0.348 0.000 1.105 316 S CA -0.354 57.969 58.200 0.204 0.000 0.899 316 S CB 1.507 64.770 63.200 0.105 0.000 1.100 316 S HN 1.608 nan 8.310 nan 0.000 0.482 317 V N -1.852 118.249 119.914 0.311 0.000 3.007 317 V HA 0.711 4.830 4.120 -0.001 0.000 0.311 317 V C -1.840 174.395 176.094 0.234 0.000 1.120 317 V CA -0.822 61.664 62.300 0.310 0.000 0.980 317 V CB 2.111 34.174 31.823 0.400 0.000 1.033 317 V HN 0.901 nan 8.190 nan 0.000 0.429 318 D N 2.423 122.929 120.400 0.175 0.000 2.414 318 D HA 0.479 5.118 4.640 -0.001 0.000 0.232 318 D C -0.541 175.840 176.300 0.135 0.000 1.070 318 D CA -0.046 54.035 54.000 0.136 0.000 0.839 318 D CB 2.088 42.940 40.800 0.087 0.000 1.079 318 D HN 0.534 nan 8.370 nan 0.000 0.521 319 V N 3.658 123.675 119.914 0.172 0.000 2.432 319 V HA 0.163 4.282 4.120 -0.001 0.000 0.271 319 V C 0.850 177.000 176.094 0.093 0.000 1.046 319 V CA -0.405 61.975 62.300 0.133 0.000 0.945 319 V CB 1.046 32.970 31.823 0.169 0.000 0.992 319 V HN 0.224 nan 8.190 nan 0.000 0.471 320 K N 3.238 123.674 120.400 0.060 0.000 2.209 320 K HA 0.618 4.937 4.320 -0.001 0.000 0.238 320 K C 0.539 177.163 176.600 0.039 0.000 1.028 320 K CA -0.289 56.025 56.287 0.045 0.000 0.935 320 K CB 1.086 33.605 32.500 0.031 0.000 1.162 320 K HN 0.780 nan 8.250 nan 0.000 0.485 321 E N -1.688 118.530 120.200 0.030 0.000 1.153 321 E HA 0.036 4.385 4.350 -0.001 0.000 0.209 321 E C -1.329 175.283 176.600 0.020 0.000 1.048 321 E CA 0.617 57.030 56.400 0.023 0.000 0.949 321 E CB -0.325 29.387 29.700 0.018 0.000 4.847 321 E HN 0.661 nan 8.360 nan 0.000 0.614 322 A N 0.000 122.834 122.820 0.024 0.000 2.254 322 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 322 A CA 0.000 52.051 52.037 0.023 0.000 0.836 322 A CB 0.000 19.013 19.000 0.022 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486