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 3liz_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLKL ScAASGFTFS SFAMSWGRQT PDKRLELVAT DATA SEQUENCE INSNGASTYY PDTVKGRFTI SRDNAKNTLF LQMSSLKSED TAMYYcTRDP DATA SEQUENCE AGRAWFAYWG QGTLVTVSAA KTTPPSVYPL APXXXXXXNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.569 176.600 -0.051 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 V N 1.888 121.685 119.914 -0.195 0.000 2.599 2 V HA 0.088 4.209 4.120 0.001 0.000 0.300 2 V C 0.063 176.053 176.094 -0.173 0.000 1.034 2 V CA 0.686 62.794 62.300 -0.320 0.000 1.115 2 V CB 0.817 31.953 31.823 -1.145 0.000 0.934 2 V HN 0.672 nan 8.190 nan 0.000 0.485 3 Q N 4.299 124.084 119.800 -0.025 0.000 2.331 3 Q HA 0.688 5.028 4.340 0.001 0.000 0.272 3 Q C -1.795 174.230 176.000 0.042 0.000 1.062 3 Q CA -0.661 55.147 55.803 0.009 0.000 0.806 3 Q CB 2.037 30.780 28.738 0.007 0.000 1.312 3 Q HN 0.708 nan 8.270 nan 0.000 0.431 4 L N 3.365 124.610 121.223 0.037 0.000 2.406 4 L HA 0.645 4.985 4.340 0.001 0.000 0.272 4 L C -1.175 175.705 176.870 0.018 0.000 0.980 4 L CA -0.987 53.864 54.840 0.019 0.000 0.831 4 L CB 2.142 44.209 42.059 0.014 0.000 1.253 4 L HN 0.360 nan 8.230 nan 0.000 0.406 5 V N 2.353 122.258 119.914 -0.015 0.000 2.380 5 V HA 0.295 4.416 4.120 0.001 0.000 0.286 5 V C -0.313 175.786 176.094 0.008 0.000 1.015 5 V CA -0.673 61.630 62.300 0.005 0.000 0.834 5 V CB 1.638 33.456 31.823 -0.009 0.000 1.009 5 V HN 0.678 nan 8.190 nan 0.000 0.428 6 E N 2.678 122.909 120.200 0.052 0.000 2.349 6 E HA 0.719 5.069 4.350 0.001 0.000 0.265 6 E C 0.098 176.749 176.600 0.086 0.000 1.064 6 E CA -0.174 56.296 56.400 0.116 0.000 0.886 6 E CB 1.411 31.237 29.700 0.210 0.000 1.036 6 E HN 0.821 nan 8.360 nan 0.000 0.413 7 S N -0.365 115.394 115.700 0.097 0.000 2.625 7 S HA 0.759 5.230 4.470 0.001 0.000 0.271 7 S C 0.583 175.202 174.600 0.032 0.000 1.161 7 S CA -0.454 57.774 58.200 0.046 0.000 0.820 7 S CB 1.640 64.854 63.200 0.024 0.000 1.137 7 S HN 0.939 nan 8.310 nan 0.000 0.470 8 G N -0.452 108.344 108.800 -0.006 0.000 2.218 8 G HA2 0.047 4.008 3.960 0.001 0.000 0.216 8 G HA3 0.047 4.008 3.960 0.001 0.000 0.216 8 G C 0.613 175.467 174.900 -0.076 0.000 0.994 8 G CA 0.030 45.105 45.100 -0.040 0.000 0.637 8 G HN 1.551 nan 8.290 nan 0.000 0.505 9 G N 0.016 108.778 108.800 -0.063 0.000 2.544 9 G HA2 0.717 4.678 3.960 0.001 0.000 0.242 9 G HA3 0.717 4.678 3.960 0.001 0.000 0.242 9 G C 0.537 175.397 174.900 -0.067 0.000 1.247 9 G CA 0.903 45.958 45.100 -0.076 0.000 0.840 9 G HN 1.656 nan 8.290 nan 0.000 0.578 10 G N -0.640 108.120 108.800 -0.066 0.000 2.321 10 G HA2 0.362 4.323 3.960 0.001 0.000 0.296 10 G HA3 0.362 4.323 3.960 0.001 0.000 0.296 10 G C -1.364 173.513 174.900 -0.039 0.000 1.287 10 G CA -0.983 44.083 45.100 -0.056 0.000 0.846 10 G HN 0.793 nan 8.290 nan 0.000 0.508 11 L N 0.998 122.208 121.223 -0.021 0.000 2.319 11 L HA 0.625 4.965 4.340 0.001 0.000 0.280 11 L C -0.337 176.551 176.870 0.029 0.000 1.099 11 L CA -0.544 54.310 54.840 0.025 0.000 0.828 11 L CB 0.846 42.947 42.059 0.070 0.000 1.150 11 L HN 0.358 nan 8.230 nan 0.000 0.442 12 V N 4.033 123.970 119.914 0.039 0.000 2.735 12 V HA 0.342 4.463 4.120 0.001 0.000 0.310 12 V C -0.189 175.938 176.094 0.055 0.000 1.061 12 V CA -0.942 61.374 62.300 0.025 0.000 0.913 12 V CB 1.771 33.588 31.823 -0.010 0.000 1.005 12 V HN 0.712 nan 8.190 nan 0.000 0.428 13 Q N 2.622 122.448 119.800 0.044 0.000 2.373 13 Q HA 0.235 4.576 4.340 0.001 0.000 0.255 13 Q C -2.362 173.662 176.000 0.040 0.000 0.980 13 Q CA -1.510 54.322 55.803 0.047 0.000 0.882 13 Q CB 0.854 29.611 28.738 0.032 0.000 1.249 13 Q HN 0.457 nan 8.270 nan 0.000 0.438 14 P HA -0.116 nan 4.420 nan 0.000 0.260 14 P C 0.349 177.667 177.300 0.029 0.000 1.172 14 P CA 1.320 64.446 63.100 0.042 0.000 0.760 14 P CB 0.265 31.989 31.700 0.040 0.000 0.773 15 G N 1.954 110.771 108.800 0.029 0.000 2.213 15 G HA2 -0.158 3.803 3.960 0.001 0.000 0.236 15 G HA3 -0.158 3.803 3.960 0.001 0.000 0.236 15 G C 0.641 175.546 174.900 0.008 0.000 0.991 15 G CA -0.168 44.943 45.100 0.018 0.000 0.629 15 G HN 0.872 nan 8.290 nan 0.000 0.517 16 G N -0.349 108.454 108.800 0.005 0.000 2.588 16 G HA2 0.596 4.556 3.960 0.001 0.000 0.278 16 G HA3 0.596 4.556 3.960 0.001 0.000 0.278 16 G C -0.016 174.863 174.900 -0.035 0.000 1.307 16 G CA 0.742 45.834 45.100 -0.013 0.000 1.016 16 G HN 0.949 nan 8.290 nan 0.000 0.503 17 S N -1.234 114.430 115.700 -0.059 0.000 2.568 17 S HA 0.730 5.200 4.470 0.001 0.000 0.293 17 S C -0.997 173.525 174.600 -0.130 0.000 1.089 17 S CA -0.516 57.624 58.200 -0.101 0.000 0.945 17 S CB 1.692 64.837 63.200 -0.092 0.000 1.077 17 S HN 0.487 nan 8.310 nan 0.000 0.485 18 L N 1.780 122.885 121.223 -0.196 0.000 2.513 18 L HA 0.522 4.863 4.340 0.001 0.000 0.261 18 L C -1.402 175.306 176.870 -0.270 0.000 0.945 18 L CA -0.476 54.236 54.840 -0.214 0.000 0.848 18 L CB 2.196 44.107 42.059 -0.246 0.000 1.334 18 L HN 0.593 nan 8.230 nan 0.000 0.407 19 K N 4.872 125.146 120.400 -0.210 0.000 2.339 19 K HA 0.595 4.915 4.320 0.001 0.000 0.264 19 K C -1.328 175.170 176.600 -0.170 0.000 0.986 19 K CA -0.572 55.596 56.287 -0.197 0.000 0.866 19 K CB 1.210 33.634 32.500 -0.127 0.000 1.103 19 K HN 0.533 nan 8.250 nan 0.000 0.441 20 L N 2.680 123.742 121.223 -0.268 0.000 2.360 20 L HA 0.446 4.786 4.340 0.001 0.000 0.271 20 L C 0.220 177.118 176.870 0.046 0.000 1.057 20 L CA -0.639 54.062 54.840 -0.231 0.000 0.803 20 L CB 1.664 43.343 42.059 -0.634 0.000 1.207 20 L HN 0.743 nan 8.230 nan 0.000 0.445 21 S N 0.470 116.280 115.700 0.184 0.000 2.627 21 S HA 0.667 5.138 4.470 0.001 0.000 0.283 21 S C -1.087 173.645 174.600 0.219 0.000 1.127 21 S CA -0.835 57.489 58.200 0.206 0.000 0.863 21 S CB 2.063 65.333 63.200 0.117 0.000 1.121 21 S HN 0.750 nan 8.310 nan 0.000 0.479 22 c N 1.807 120.411 118.600 0.007 0.000 2.516 22 c HA 0.828 5.399 4.570 0.001 0.000 0.338 22 c C -0.046 173.901 174.090 -0.238 0.000 1.132 22 c CA 0.037 56.316 56.329 -0.084 0.000 1.310 22 c CB 0.026 42.412 42.510 -0.207 0.000 1.898 22 c HN 1.301 nan 8.230 nan 0.000 0.452 23 A N 4.580 127.284 122.820 -0.193 0.000 2.276 23 A HA 0.773 5.094 4.320 0.001 0.000 0.300 23 A C 0.258 177.694 177.584 -0.246 0.000 1.235 23 A CA 0.202 52.089 52.037 -0.251 0.000 0.867 23 A CB 0.432 19.335 19.000 -0.163 0.000 1.137 23 A HN 1.859 nan 8.150 nan 0.000 0.527 24 A N 2.720 125.305 122.820 -0.391 0.000 2.312 24 A HA 0.830 5.151 4.320 0.001 0.000 0.326 24 A C 0.316 177.708 177.584 -0.320 0.000 1.172 24 A CA 0.151 52.012 52.037 -0.293 0.000 0.821 24 A CB 0.672 19.459 19.000 -0.356 0.000 1.166 24 A HN 1.986 nan 8.150 nan 0.000 0.493 25 S N 0.101 115.697 115.700 -0.173 0.000 2.607 25 S HA 0.744 5.215 4.470 0.001 0.000 0.273 25 S C 0.397 174.974 174.600 -0.038 0.000 1.148 25 S CA 0.106 58.201 58.200 -0.175 0.000 0.833 25 S CB 1.135 64.269 63.200 -0.110 0.000 1.130 25 S HN 2.601 nan 8.310 nan 0.000 0.470 26 G N 0.112 108.886 108.800 -0.044 0.000 2.157 26 G HA2 -0.092 3.869 3.960 0.001 0.000 0.248 26 G HA3 -0.092 3.869 3.960 0.001 0.000 0.248 26 G C -0.192 174.804 174.900 0.161 0.000 0.979 26 G CA 0.543 45.672 45.100 0.049 0.000 0.650 26 G HN 1.930 nan 8.290 nan 0.000 0.529 27 F N -2.579 117.318 119.950 -0.088 0.000 2.745 27 F HA 0.730 5.257 4.527 0.001 0.000 0.316 27 F C -0.091 175.739 175.800 0.051 0.000 1.155 27 F CA -0.909 57.057 58.000 -0.057 0.000 0.937 27 F CB 0.599 39.455 39.000 -0.240 0.000 1.361 27 F HN -0.031 nan 8.300 nan 0.000 0.472 28 T N 2.958 117.625 114.554 0.189 0.000 2.855 28 T HA 0.098 4.449 4.350 0.001 0.000 0.290 28 T C 0.599 175.369 174.700 0.116 0.000 0.941 28 T CA -0.083 62.070 62.100 0.089 0.000 1.030 28 T CB -0.261 68.693 68.868 0.143 0.000 0.935 28 T HN 0.583 nan 8.240 nan 0.000 0.564 29 F N 3.808 123.504 119.950 -0.423 0.000 2.087 29 F HA -0.249 4.278 4.527 0.001 0.000 0.299 29 F C 2.492 178.301 175.800 0.014 0.000 1.100 29 F CA 2.228 60.012 58.000 -0.360 0.000 1.226 29 F CB -0.496 38.243 39.000 -0.435 0.000 0.983 29 F HN 0.566 nan 8.300 nan 0.000 0.479 30 S N -1.620 114.035 115.700 -0.075 0.000 2.500 30 S HA -0.115 4.355 4.470 0.001 0.000 0.239 30 S C 1.870 176.365 174.600 -0.175 0.000 0.989 30 S CA 1.167 59.270 58.200 -0.161 0.000 0.951 30 S CB -0.676 62.500 63.200 -0.040 0.000 0.759 30 S HN 0.341 nan 8.310 nan 0.000 0.523 31 S N 0.224 115.852 115.700 -0.118 0.000 2.548 31 S HA 0.412 4.882 4.470 0.001 0.000 0.215 31 S C -0.305 173.952 174.600 -0.571 0.000 0.976 31 S CA -0.171 57.838 58.200 -0.318 0.000 0.908 31 S CB -0.123 62.853 63.200 -0.374 0.000 0.781 31 S HN 0.546 nan 8.310 nan 0.000 0.519 32 F N 1.146 120.961 119.950 -0.224 0.000 2.532 32 F HA 0.636 5.163 4.527 0.001 0.000 0.321 32 F C 0.311 175.951 175.800 -0.267 0.000 1.089 32 F CA -1.378 56.470 58.000 -0.254 0.000 0.926 32 F CB 1.039 39.939 39.000 -0.168 0.000 1.168 32 F HN -0.106 nan 8.300 nan 0.000 0.459 33 A N 4.774 127.551 122.820 -0.071 0.000 2.511 33 A HA 0.577 4.898 4.320 0.001 0.000 0.242 33 A C -0.245 177.301 177.584 -0.064 0.000 1.069 33 A CA -0.032 51.955 52.037 -0.084 0.000 0.763 33 A CB 0.101 19.052 19.000 -0.082 0.000 1.001 33 A HN 0.656 nan 8.150 nan 0.000 0.498 34 M N 1.342 120.890 119.600 -0.087 0.000 2.690 34 M HA 0.595 5.075 4.480 0.001 0.000 0.302 34 M C 0.002 176.243 176.300 -0.098 0.000 1.234 34 M CA -0.369 54.871 55.300 -0.100 0.000 0.853 34 M CB 1.844 34.394 32.600 -0.083 0.000 1.748 34 M HN 0.975 nan 8.290 nan 0.000 0.469 35 S N -0.614 114.981 115.700 -0.176 0.000 2.638 35 S HA 0.769 5.240 4.470 0.001 0.000 0.274 35 S C -2.147 172.297 174.600 -0.261 0.000 1.157 35 S CA -0.894 57.235 58.200 -0.119 0.000 0.826 35 S CB 1.607 64.767 63.200 -0.068 0.000 1.139 35 S HN 0.679 nan 8.310 nan 0.000 0.474 36 W N 0.167 121.474 121.300 0.012 0.000 2.573 36 W HA 0.715 5.376 4.660 0.001 0.000 0.326 36 W C 0.540 177.073 176.519 0.022 0.000 1.049 36 W CA -0.131 57.245 57.345 0.051 0.000 1.220 36 W CB 2.191 31.764 29.460 0.187 0.000 1.373 36 W HN 1.118 nan 8.180 nan 0.000 0.507 37 G N 1.722 110.622 108.800 0.166 0.000 2.685 37 G HA2 0.895 4.856 3.960 0.001 0.000 0.298 37 G HA3 0.895 4.856 3.960 0.001 0.000 0.298 37 G C -1.426 173.627 174.900 0.256 0.000 1.277 37 G CA -1.194 43.984 45.100 0.131 0.000 0.986 37 G HN 0.518 nan 8.290 nan 0.000 0.487 38 R N -0.819 119.810 120.500 0.215 0.000 2.707 38 R HA 0.637 4.978 4.340 0.001 0.000 0.272 38 R C -1.567 174.841 176.300 0.180 0.000 1.011 38 R CA -0.934 55.185 56.100 0.031 0.000 0.893 38 R CB 1.794 31.755 30.300 -0.565 0.000 1.233 38 R HN 0.495 nan 8.270 nan 0.000 0.464 39 Q N 2.111 122.022 119.800 0.186 0.000 2.327 39 Q HA 0.291 4.632 4.340 0.001 0.000 0.270 39 Q C -0.907 175.147 176.000 0.090 0.000 1.022 39 Q CA -0.642 55.267 55.803 0.177 0.000 0.773 39 Q CB 2.021 30.925 28.738 0.277 0.000 1.251 39 Q HN 0.804 nan 8.270 nan 0.000 0.457 40 T N 1.207 115.803 114.554 0.070 0.000 2.816 40 T HA 0.284 4.635 4.350 0.001 0.000 0.282 40 T C -1.911 172.833 174.700 0.072 0.000 0.993 40 T CA -1.506 60.632 62.100 0.063 0.000 0.994 40 T CB 0.636 69.540 68.868 0.059 0.000 1.025 40 T HN 0.410 nan 8.240 nan 0.000 0.529 41 P HA -0.129 nan 4.420 nan 0.000 0.217 41 P C 0.987 178.328 177.300 0.067 0.000 1.148 41 P CA 1.228 64.375 63.100 0.079 0.000 0.828 41 P CB -0.182 31.572 31.700 0.090 0.000 0.783 42 D N -1.509 118.926 120.400 0.060 0.000 2.378 42 D HA -0.101 4.539 4.640 0.001 0.000 0.227 42 D C 0.652 176.977 176.300 0.042 0.000 1.012 42 D CA 0.370 54.400 54.000 0.049 0.000 0.905 42 D CB -0.538 40.288 40.800 0.044 0.000 0.895 42 D HN -0.010 nan 8.370 nan 0.000 0.532 43 K N -1.159 119.270 120.400 0.047 0.000 3.553 43 K HA -0.196 4.125 4.320 0.001 0.000 0.303 43 K C -0.006 176.612 176.600 0.028 0.000 1.327 43 K CA 0.455 56.764 56.287 0.038 0.000 0.983 43 K CB -1.851 30.663 32.500 0.023 0.000 1.275 43 K HN 0.405 nan 8.250 nan 0.000 0.453 44 R N 0.584 121.106 120.500 0.037 0.000 2.590 44 R HA 0.349 4.690 4.340 0.001 0.000 0.274 44 R C 0.503 176.837 176.300 0.056 0.000 1.061 44 R CA -0.015 56.107 56.100 0.037 0.000 1.081 44 R CB 0.347 30.672 30.300 0.041 0.000 0.984 44 R HN 0.027 nan 8.270 nan 0.000 0.448 45 L N 2.255 123.513 121.223 0.057 0.000 2.331 45 L HA 0.448 4.788 4.340 0.001 0.000 0.275 45 L C -0.018 176.938 176.870 0.143 0.000 1.022 45 L CA -0.346 54.564 54.840 0.116 0.000 0.812 45 L CB 1.574 43.675 42.059 0.071 0.000 1.257 45 L HN 0.715 nan 8.230 nan 0.000 0.435 46 E N 2.574 122.888 120.200 0.190 0.000 2.372 46 E HA 0.377 4.728 4.350 0.001 0.000 0.279 46 E C -1.592 175.126 176.600 0.197 0.000 0.946 46 E CA -1.043 55.458 56.400 0.168 0.000 0.769 46 E CB 2.296 32.065 29.700 0.115 0.000 1.230 46 E HN 0.346 nan 8.360 nan 0.000 0.442 47 L N 3.108 124.441 121.223 0.184 0.000 2.416 47 L HA 0.138 4.479 4.340 0.001 0.000 0.272 47 L C -0.111 176.874 176.870 0.191 0.000 1.161 47 L CA 0.419 55.368 54.840 0.182 0.000 0.845 47 L CB 1.411 43.581 42.059 0.185 0.000 1.119 47 L HN 0.681 nan 8.230 nan 0.000 0.464 48 V N 4.272 124.329 119.914 0.238 0.000 3.048 48 V HA 0.579 4.699 4.120 0.001 0.000 0.241 48 V C 0.512 176.789 176.094 0.305 0.000 1.129 48 V CA 0.738 63.215 62.300 0.294 0.000 1.128 48 V CB 0.249 32.351 31.823 0.465 0.000 0.849 48 V HN 0.974 nan 8.190 nan 0.000 0.475 49 A N -0.925 122.064 122.820 0.282 0.000 2.594 49 A HA 0.670 4.991 4.320 0.001 0.000 0.296 49 A C -0.676 176.970 177.584 0.102 0.000 1.056 49 A CA -0.278 51.836 52.037 0.129 0.000 0.693 49 A CB 1.367 20.541 19.000 0.290 0.000 1.278 49 A HN 0.059 nan 8.150 nan 0.000 0.408 50 T N 1.443 115.979 114.554 -0.031 0.000 2.893 50 T HA 0.750 5.101 4.350 0.001 0.000 0.291 50 T C -0.738 173.943 174.700 -0.032 0.000 1.028 50 T CA -0.298 61.812 62.100 0.016 0.000 0.995 50 T CB 1.508 70.420 68.868 0.073 0.000 1.051 50 T HN 0.877 nan 8.240 nan 0.000 0.470 51 I N 2.730 123.296 120.570 -0.006 0.000 2.656 51 I HA 0.413 4.583 4.170 0.001 0.000 0.292 51 I C -0.364 175.732 176.117 -0.036 0.000 1.144 51 I CA -0.930 60.366 61.300 -0.006 0.000 1.038 51 I CB 1.793 39.818 38.000 0.042 0.000 1.244 51 I HN 0.906 nan 8.210 nan 0.000 0.420 52 N N 3.457 122.132 118.700 -0.041 0.000 2.347 52 N HA 0.121 4.862 4.740 0.001 0.000 0.253 52 N C 1.042 176.490 175.510 -0.104 0.000 1.274 52 N CA -0.043 52.964 53.050 -0.072 0.000 0.941 52 N CB 0.889 39.339 38.487 -0.061 0.000 1.200 52 N HN 0.622 nan 8.380 nan 0.000 0.514 53 S N 0.400 116.014 115.700 -0.142 0.000 2.365 53 S HA -0.337 4.134 4.470 0.001 0.000 0.225 53 S C 1.363 175.872 174.600 -0.151 0.000 1.039 53 S CA 1.736 59.825 58.200 -0.186 0.000 1.033 53 S CB -1.051 62.019 63.200 -0.218 0.000 0.887 53 S HN 0.886 nan 8.310 nan 0.000 0.447 54 N N 1.122 119.763 118.700 -0.099 0.000 2.412 54 N HA 0.275 5.015 4.740 0.001 0.000 0.184 54 N C 1.341 176.836 175.510 -0.025 0.000 1.101 54 N CA 0.892 53.906 53.050 -0.060 0.000 0.881 54 N CB -0.431 38.027 38.487 -0.049 0.000 0.969 54 N HN 0.750 nan 8.380 nan 0.000 0.459 55 G N -1.040 107.748 108.800 -0.021 0.000 2.195 55 G HA2 -0.281 3.680 3.960 0.001 0.000 0.246 55 G HA3 -0.281 3.680 3.960 0.001 0.000 0.246 55 G C 1.008 175.927 174.900 0.032 0.000 0.984 55 G CA 0.375 45.488 45.100 0.021 0.000 0.633 55 G HN 0.794 nan 8.290 nan 0.000 0.525 56 A N -0.491 122.338 122.820 0.015 0.000 2.119 56 A HA 0.639 4.959 4.320 0.001 0.000 0.216 56 A C 1.332 178.933 177.584 0.030 0.000 1.152 56 A CA 1.966 54.017 52.037 0.023 0.000 0.708 56 A CB 0.072 19.079 19.000 0.011 0.000 0.805 56 A HN 1.427 nan 8.150 nan 0.000 0.460 57 S N 0.175 115.888 115.700 0.021 0.000 2.605 57 S HA 0.563 5.034 4.470 0.001 0.000 0.308 57 S C -0.353 174.261 174.600 0.024 0.000 1.113 57 S CA 0.019 58.234 58.200 0.026 0.000 1.049 57 S CB 0.849 64.056 63.200 0.011 0.000 1.001 57 S HN 0.568 nan 8.310 nan 0.000 0.480 58 T N 2.309 116.884 114.554 0.035 0.000 2.907 58 T HA 0.691 5.042 4.350 0.001 0.000 0.292 58 T C -1.252 173.417 174.700 -0.052 0.000 1.043 58 T CA -0.687 61.386 62.100 -0.045 0.000 1.003 58 T CB 1.502 70.346 68.868 -0.041 0.000 1.084 58 T HN 0.621 nan 8.240 nan 0.000 0.483 59 Y N 1.210 121.291 120.300 -0.366 0.000 2.492 59 Y HA 0.649 5.200 4.550 0.001 0.000 0.346 59 Y C -2.285 173.311 175.900 -0.507 0.000 0.997 59 Y CA -1.573 56.365 58.100 -0.270 0.000 1.025 59 Y CB 1.804 40.200 38.460 -0.108 0.000 1.263 59 Y HN 0.812 nan 8.280 nan 0.000 0.454 60 Y N 5.961 125.725 120.300 -0.893 0.000 2.406 60 Y HA 0.525 5.076 4.550 0.001 0.000 0.340 60 Y C -2.416 172.929 175.900 -0.925 0.000 0.975 60 Y CA -2.561 55.141 58.100 -0.664 0.000 1.056 60 Y CB 1.664 39.963 38.460 -0.269 0.000 1.210 60 Y HN 0.464 nan 8.280 nan 0.000 0.448 61 P HA 0.017 nan 4.420 nan 0.000 0.270 61 P C -0.083 177.163 177.300 -0.089 0.000 1.223 61 P CA 0.007 63.027 63.100 -0.132 0.000 0.785 61 P CB 1.275 32.993 31.700 0.031 0.000 0.923 62 D N -0.016 120.364 120.400 -0.034 0.000 2.263 62 D HA -0.113 4.528 4.640 0.001 0.000 0.208 62 D C 1.804 178.065 176.300 -0.066 0.000 0.971 62 D CA 1.597 55.574 54.000 -0.039 0.000 0.867 62 D CB -0.683 40.114 40.800 -0.004 0.000 0.929 62 D HN 0.505 nan 8.370 nan 0.000 0.492 63 T N -1.588 112.926 114.554 -0.068 0.000 2.833 63 T HA -0.135 4.215 4.350 0.001 0.000 0.269 63 T C 1.898 176.474 174.700 -0.206 0.000 1.054 63 T CA 1.636 63.677 62.100 -0.098 0.000 1.135 63 T CB -0.315 68.512 68.868 -0.069 0.000 0.869 63 T HN 0.177 nan 8.240 nan 0.000 0.466 64 V N -3.103 116.645 119.914 -0.278 0.000 3.485 64 V HA 0.449 4.570 4.120 0.001 0.000 0.280 64 V C 0.641 176.518 176.094 -0.362 0.000 1.495 64 V CA -0.796 61.181 62.300 -0.538 0.000 1.018 64 V CB -0.466 30.764 31.823 -0.989 0.000 0.818 64 V HN 0.305 nan 8.190 nan 0.000 0.436 65 K N 1.597 121.869 120.400 -0.214 0.000 2.511 65 K HA 0.336 4.656 4.320 0.001 0.000 0.280 65 K C 1.334 177.810 176.600 -0.208 0.000 1.008 65 K CA 1.402 57.563 56.287 -0.210 0.000 1.050 65 K CB 0.124 32.563 32.500 -0.102 0.000 0.889 65 K HN 0.911 nan 8.250 nan 0.000 0.484 66 G N 3.811 112.454 108.800 -0.263 0.000 2.225 66 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 66 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 66 G C 0.879 175.708 174.900 -0.117 0.000 0.988 66 G CA 0.486 45.487 45.100 -0.164 0.000 0.625 66 G HN 0.732 nan 8.290 nan 0.000 0.527 67 R N -1.439 119.000 120.500 -0.102 0.000 2.257 67 R HA 0.381 4.721 4.340 0.001 0.000 0.195 67 R C 0.105 176.570 176.300 0.274 0.000 0.921 67 R CA 0.243 56.382 56.100 0.065 0.000 1.069 67 R CB 0.402 30.747 30.300 0.076 0.000 1.115 67 R HN 0.259 nan 8.270 nan 0.000 0.571 68 F N 0.793 120.602 119.950 -0.236 0.000 2.492 68 F HA 0.410 4.938 4.527 0.001 0.000 0.327 68 F C 0.079 175.704 175.800 -0.292 0.000 1.079 68 F CA -1.053 56.833 58.000 -0.191 0.000 0.967 68 F CB 2.067 41.034 39.000 -0.056 0.000 1.169 68 F HN -0.308 nan 8.300 nan 0.000 0.472 69 T N 4.207 118.798 114.554 0.060 0.000 2.890 69 T HA 0.449 4.800 4.350 0.001 0.000 0.295 69 T C -0.522 174.340 174.700 0.269 0.000 0.993 69 T CA -0.371 61.820 62.100 0.151 0.000 0.979 69 T CB 1.297 70.195 68.868 0.050 0.000 0.967 69 T HN 0.499 nan 8.240 nan 0.000 0.441 70 I N 3.767 124.619 120.570 0.470 0.000 2.396 70 I HA 0.644 4.814 4.170 0.001 0.000 0.292 70 I C 0.046 176.353 176.117 0.316 0.000 0.999 70 I CA 0.169 61.697 61.300 0.379 0.000 1.310 70 I CB 0.647 38.873 38.000 0.377 0.000 1.404 70 I HN 0.807 nan 8.210 nan 0.000 0.496 71 S N 7.004 122.916 115.700 0.354 0.000 2.638 71 S HA 0.751 5.221 4.470 0.001 0.000 0.274 71 S C -1.017 173.837 174.600 0.424 0.000 1.157 71 S CA -1.062 57.333 58.200 0.326 0.000 0.826 71 S CB 2.089 65.447 63.200 0.263 0.000 1.139 71 S HN 0.868 nan 8.310 nan 0.000 0.474 72 R N -0.007 120.716 120.500 0.373 0.000 2.668 72 R HA 0.665 5.005 4.340 0.001 0.000 0.272 72 R C -2.276 174.249 176.300 0.375 0.000 1.019 72 R CA -0.671 55.660 56.100 0.385 0.000 0.894 72 R CB 1.582 32.055 30.300 0.288 0.000 1.228 72 R HN 0.571 nan 8.270 nan 0.000 0.460 73 D N 1.554 122.182 120.400 0.379 0.000 2.461 73 D HA 0.227 4.867 4.640 0.001 0.000 0.240 73 D C -0.290 176.170 176.300 0.267 0.000 1.094 73 D CA -0.525 53.651 54.000 0.294 0.000 0.868 73 D CB 1.210 42.203 40.800 0.321 0.000 1.062 73 D HN 0.519 nan 8.370 nan 0.000 0.530 74 N N 2.237 121.087 118.700 0.251 0.000 2.216 74 N HA -0.086 4.655 4.740 0.001 0.000 0.183 74 N C 1.620 177.229 175.510 0.165 0.000 1.017 74 N CA 1.052 54.266 53.050 0.275 0.000 0.861 74 N CB -0.047 38.519 38.487 0.133 0.000 0.986 74 N HN 0.530 nan 8.380 nan 0.000 0.428 75 A N 0.715 123.593 122.820 0.096 0.000 2.070 75 A HA -0.075 4.246 4.320 0.001 0.000 0.220 75 A C 1.718 179.311 177.584 0.015 0.000 1.159 75 A CA 1.300 53.366 52.037 0.048 0.000 0.656 75 A CB -0.058 18.966 19.000 0.040 0.000 0.800 75 A HN 0.188 nan 8.150 nan 0.000 0.453 76 K N -1.336 119.068 120.400 0.006 0.000 2.438 76 K HA 0.150 4.471 4.320 0.001 0.000 0.205 76 K C -0.508 175.974 176.600 -0.197 0.000 1.033 76 K CA 0.102 56.354 56.287 -0.059 0.000 1.089 76 K CB 0.189 32.682 32.500 -0.011 0.000 0.857 76 K HN 0.544 nan 8.250 nan 0.000 0.522 77 N N 1.210 119.745 118.700 -0.274 0.000 2.735 77 N HA -0.135 4.605 4.740 0.001 0.000 0.248 77 N C -1.312 173.519 175.510 -1.132 0.000 1.083 77 N CA 1.024 53.625 53.050 -0.749 0.000 0.703 77 N CB -0.879 37.308 38.487 -0.500 0.000 1.005 77 N HN 0.090 nan 8.380 nan 0.000 0.550 78 T N 0.300 114.304 114.554 -0.915 0.000 2.848 78 T HA 0.579 4.929 4.350 0.001 0.000 0.285 78 T C -0.533 173.813 174.700 -0.590 0.000 0.995 78 T CA -0.613 61.023 62.100 -0.773 0.000 0.970 78 T CB 2.253 70.734 68.868 -0.646 0.000 0.976 78 T HN 0.144 nan 8.240 nan 0.000 0.441 79 L N 3.251 124.203 121.223 -0.452 0.000 2.325 79 L HA 0.786 5.127 4.340 0.001 0.000 0.278 79 L C -1.602 175.174 176.870 -0.156 0.000 1.023 79 L CA -0.511 54.290 54.840 -0.066 0.000 0.811 79 L CB 0.610 42.713 42.059 0.073 0.000 1.249 79 L HN 0.605 nan 8.230 nan 0.000 0.431 80 F N 4.571 124.779 119.950 0.430 0.000 2.561 80 F HA 0.645 5.173 4.527 0.001 0.000 0.321 80 F C -0.751 175.195 175.800 0.243 0.000 1.065 80 F CA -0.797 57.390 58.000 0.312 0.000 0.934 80 F CB 1.927 41.006 39.000 0.132 0.000 1.215 80 F HN 0.251 nan 8.300 nan 0.000 0.471 81 L N 2.637 123.838 121.223 -0.037 0.000 2.406 81 L HA 0.468 4.809 4.340 0.001 0.000 0.270 81 L C -0.987 175.653 176.870 -0.385 0.000 0.982 81 L CA -0.518 54.051 54.840 -0.451 0.000 0.843 81 L CB 1.463 42.690 42.059 -1.386 0.000 1.225 81 L HN 0.589 nan 8.230 nan 0.000 0.412 82 Q N 4.900 124.552 119.800 -0.246 0.000 2.322 82 Q HA 0.590 4.931 4.340 0.001 0.000 0.256 82 Q C -1.242 174.502 176.000 -0.427 0.000 0.960 82 Q CA 0.282 55.920 55.803 -0.275 0.000 0.934 82 Q CB 0.969 29.613 28.738 -0.155 0.000 1.200 82 Q HN 0.696 nan 8.270 nan 0.000 0.435 83 M N 2.208 121.464 119.600 -0.572 0.000 2.472 83 M HA 0.616 5.096 4.480 0.001 0.000 0.331 83 M C -0.430 175.682 176.300 -0.313 0.000 1.170 83 M CA -0.649 54.190 55.300 -0.767 0.000 1.009 83 M CB 2.146 34.085 32.600 -1.102 0.000 1.672 83 M HN 0.835 nan 8.290 nan 0.000 0.453 84 S N -0.552 115.081 115.700 -0.111 0.000 2.625 84 S HA 0.543 5.013 4.470 0.001 0.000 0.271 84 S C -0.281 174.355 174.600 0.061 0.000 1.161 84 S CA -0.785 57.397 58.200 -0.030 0.000 0.820 84 S CB 1.567 64.746 63.200 -0.035 0.000 1.137 84 S HN 0.741 nan 8.310 nan 0.000 0.470 85 S N -0.031 115.688 115.700 0.032 0.000 3.549 85 S HA -0.143 4.327 4.470 0.001 0.000 0.366 85 S C 0.164 174.810 174.600 0.077 0.000 1.012 85 S CA 0.469 58.695 58.200 0.044 0.000 1.141 85 S CB -1.933 61.289 63.200 0.036 0.000 0.910 85 S HN 0.655 nan 8.310 nan 0.000 0.471 86 L N 1.215 122.483 121.223 0.075 0.000 2.490 86 L HA 0.174 4.515 4.340 0.001 0.000 0.274 86 L C 0.877 177.800 176.870 0.089 0.000 1.201 86 L CA 0.593 55.498 54.840 0.108 0.000 0.869 86 L CB 0.352 42.447 42.059 0.060 0.000 1.123 86 L HN 0.382 nan 8.230 nan 0.000 0.484 87 K N 0.157 120.621 120.400 0.107 0.000 2.352 87 K HA 0.413 4.733 4.320 0.001 0.000 0.240 87 K C 0.809 177.468 176.600 0.098 0.000 1.017 87 K CA -0.375 55.962 56.287 0.083 0.000 0.851 87 K CB 1.538 34.076 32.500 0.062 0.000 1.261 87 K HN 0.454 nan 8.250 nan 0.000 0.451 88 S N 0.083 115.833 115.700 0.084 0.000 2.400 88 S HA -0.174 4.297 4.470 0.001 0.000 0.232 88 S C 1.184 175.848 174.600 0.107 0.000 1.025 88 S CA 1.431 59.689 58.200 0.097 0.000 0.993 88 S CB -0.452 62.797 63.200 0.081 0.000 0.808 88 S HN 0.698 nan 8.310 nan 0.000 0.478 89 E N 1.534 121.789 120.200 0.093 0.000 2.409 89 E HA -0.007 4.343 4.350 0.001 0.000 0.198 89 E C 1.107 177.781 176.600 0.124 0.000 1.024 89 E CA 0.913 57.368 56.400 0.091 0.000 0.861 89 E CB -0.218 29.520 29.700 0.063 0.000 0.788 89 E HN 0.604 nan 8.360 nan 0.000 0.521 90 D N 0.038 120.539 120.400 0.168 0.000 2.355 90 D HA -0.021 4.620 4.640 0.001 0.000 0.218 90 D C -0.070 176.424 176.300 0.323 0.000 1.004 90 D CA 0.411 54.578 54.000 0.278 0.000 0.880 90 D CB 0.026 41.037 40.800 0.351 0.000 0.911 90 D HN 0.031 nan 8.370 nan 0.000 0.528 91 T N 1.578 116.266 114.554 0.222 0.000 2.829 91 T HA 0.396 4.747 4.350 0.001 0.000 0.293 91 T C 0.214 175.024 174.700 0.185 0.000 0.970 91 T CA 0.079 62.305 62.100 0.210 0.000 1.168 91 T CB 0.697 69.662 68.868 0.162 0.000 0.911 91 T HN 0.140 nan 8.240 nan 0.000 0.535 92 A N 3.979 126.928 122.820 0.214 0.000 2.567 92 A HA 0.650 4.971 4.320 0.001 0.000 0.291 92 A C -1.038 176.609 177.584 0.105 0.000 1.048 92 A CA -1.008 51.074 52.037 0.075 0.000 0.661 92 A CB 1.010 19.919 19.000 -0.153 0.000 1.288 92 A HN 0.672 nan 8.150 nan 0.000 0.424 93 M N 1.347 120.964 119.600 0.029 0.000 2.146 93 M HA 0.570 5.051 4.480 0.001 0.000 0.352 93 M C -1.650 174.589 176.300 -0.102 0.000 1.343 93 M CA 0.179 55.473 55.300 -0.010 0.000 1.115 93 M CB -0.503 32.070 32.600 -0.046 0.000 1.657 93 M HN 0.471 nan 8.290 nan 0.000 0.471 94 Y N 4.728 125.005 120.300 -0.038 0.000 2.320 94 Y HA 0.437 4.987 4.550 0.001 0.000 0.334 94 Y C -1.151 174.804 175.900 0.093 0.000 1.055 94 Y CA -0.008 58.170 58.100 0.131 0.000 1.143 94 Y CB 0.914 39.455 38.460 0.134 0.000 1.193 94 Y HN 0.547 nan 8.280 nan 0.000 0.477 95 Y N 1.890 122.452 120.300 0.436 0.000 2.376 95 Y HA 0.368 4.918 4.550 0.001 0.000 0.340 95 Y C -0.067 175.775 175.900 -0.096 0.000 0.965 95 Y CA -1.014 57.215 58.100 0.214 0.000 1.078 95 Y CB 1.406 39.984 38.460 0.196 0.000 1.193 95 Y HN 0.634 nan 8.280 nan 0.000 0.452 96 c N 3.747 122.201 118.600 -0.243 0.000 2.601 96 c HA 0.725 5.296 4.570 0.001 0.000 0.409 96 c C 0.307 174.102 174.090 -0.491 0.000 1.293 96 c CA 0.202 56.056 56.329 -0.791 0.000 2.101 96 c CB -0.965 41.097 42.510 -0.747 0.000 2.639 96 c HN 0.911 nan 8.230 nan 0.000 0.592 97 T N 4.108 118.327 114.554 -0.558 0.000 2.933 97 T HA 0.441 4.792 4.350 0.001 0.000 0.305 97 T C -0.861 173.654 174.700 -0.307 0.000 1.092 97 T CA -0.700 61.103 62.100 -0.496 0.000 1.008 97 T CB 1.000 69.336 68.868 -0.887 0.000 1.102 97 T HN 0.936 nan 8.240 nan 0.000 0.469 98 R N 2.057 122.425 120.500 -0.221 0.000 2.221 98 R HA 0.348 4.689 4.340 0.001 0.000 0.327 98 R C -0.871 175.341 176.300 -0.146 0.000 1.033 98 R CA -0.494 55.473 56.100 -0.222 0.000 0.887 98 R CB 0.328 30.355 30.300 -0.456 0.000 1.057 98 R HN 0.664 nan 8.270 nan 0.000 0.455 99 D N 5.846 126.184 120.400 -0.103 0.000 2.372 99 D HA 0.126 4.767 4.640 0.001 0.000 0.243 99 D C -2.027 174.285 176.300 0.020 0.000 1.121 99 D CA -1.196 52.781 54.000 -0.038 0.000 0.898 99 D CB 0.866 41.648 40.800 -0.030 0.000 1.202 99 D HN 0.358 nan 8.370 nan 0.000 0.428 100 P HA 0.357 nan 4.420 nan 0.000 0.272 100 P C -1.383 176.005 177.300 0.145 0.000 1.230 100 P CA -0.463 62.720 63.100 0.137 0.000 0.788 100 P CB 0.894 32.680 31.700 0.144 0.000 0.949 101 A N 0.469 123.435 122.820 0.242 0.000 2.582 101 A HA 0.636 4.957 4.320 0.001 0.000 0.297 101 A C 0.181 177.994 177.584 0.382 0.000 1.059 101 A CA -0.008 52.177 52.037 0.246 0.000 0.705 101 A CB 0.773 19.869 19.000 0.160 0.000 1.279 101 A HN 0.872 nan 8.150 nan 0.000 0.404 102 G N 1.456 110.411 108.800 0.258 0.000 2.581 102 G HA2 -0.276 3.684 3.960 0.001 0.000 0.291 102 G HA3 -0.276 3.684 3.960 0.001 0.000 0.291 102 G C 0.644 175.631 174.900 0.144 0.000 1.277 102 G CA 0.841 46.080 45.100 0.232 0.000 0.959 102 G HN 1.129 nan 8.290 nan 0.000 0.554 103 R N 0.310 120.845 120.500 0.059 0.000 2.290 103 R HA 0.423 4.763 4.340 0.001 0.000 0.197 103 R C 2.393 178.619 176.300 -0.124 0.000 0.913 103 R CA 0.942 57.028 56.100 -0.023 0.000 1.040 103 R CB 0.237 30.511 30.300 -0.044 0.000 0.992 103 R HN 0.584 nan 8.270 nan 0.000 0.500 104 A N -0.290 122.343 122.820 -0.312 0.000 2.259 104 A HA 0.173 4.494 4.320 0.001 0.000 0.213 104 A C -0.023 177.142 177.584 -0.697 0.000 1.209 104 A CA -0.180 51.432 52.037 -0.709 0.000 0.910 104 A CB 0.441 18.610 19.000 -1.385 0.000 0.946 104 A HN 0.122 nan 8.150 nan 0.000 0.497 105 W N 0.047 121.385 121.300 0.063 0.000 2.736 105 W HA 0.573 5.233 4.660 0.000 0.000 0.335 105 W C -1.030 175.488 176.519 -0.001 0.000 1.059 105 W CA -0.941 56.386 57.345 -0.030 0.000 1.226 105 W CB 1.110 30.574 29.460 0.008 0.000 1.416 105 W HN 0.206 nan 8.180 nan 0.000 0.505 106 F N 0.234 120.279 119.950 0.158 0.000 2.611 106 F HA 0.867 5.394 4.527 0.001 0.000 0.324 106 F C -0.215 175.551 175.800 -0.056 0.000 1.061 106 F CA -2.027 55.980 58.000 0.010 0.000 0.954 106 F CB 0.040 38.984 39.000 -0.093 0.000 1.301 106 F HN 0.296 nan 8.300 nan 0.000 0.482 107 A N 1.158 124.107 122.820 0.215 0.000 2.440 107 A HA 0.460 4.780 4.320 0.001 0.000 0.251 107 A C -1.640 175.997 177.584 0.088 0.000 1.089 107 A CA -0.062 52.067 52.037 0.152 0.000 0.779 107 A CB -0.527 18.662 19.000 0.316 0.000 1.022 107 A HN 0.677 nan 8.150 nan 0.000 0.492 108 Y N 0.315 120.665 120.300 0.085 0.000 2.377 108 Y HA 0.495 5.046 4.550 0.001 0.000 0.339 108 Y C -0.511 175.473 175.900 0.140 0.000 1.011 108 Y CA 0.127 58.293 58.100 0.110 0.000 1.093 108 Y CB 1.612 39.999 38.460 -0.122 0.000 1.201 108 Y HN 0.757 nan 8.280 nan 0.000 0.455 109 W N 1.362 122.718 121.300 0.093 0.000 2.689 109 W HA 0.663 5.323 4.660 0.001 0.000 0.340 109 W C 0.468 177.053 176.519 0.111 0.000 1.060 109 W CA -1.081 56.287 57.345 0.038 0.000 1.218 109 W CB 1.400 30.786 29.460 -0.123 0.000 1.410 109 W HN 0.666 nan 8.180 nan 0.000 0.528 110 G N 0.778 109.780 108.800 0.337 0.000 2.489 110 G HA2 0.172 4.132 3.960 0.001 0.000 0.271 110 G HA3 0.172 4.132 3.960 0.001 0.000 0.271 110 G C 0.510 175.664 174.900 0.423 0.000 1.427 110 G CA -0.312 44.958 45.100 0.283 0.000 1.057 110 G HN 0.538 nan 8.290 nan 0.000 0.532 111 Q N -0.735 119.236 119.800 0.286 0.000 2.424 111 Q HA 0.293 4.634 4.340 0.001 0.000 0.204 111 Q C 0.947 177.064 176.000 0.196 0.000 0.933 111 Q CA 0.623 56.587 55.803 0.268 0.000 0.929 111 Q CB 0.289 29.113 28.738 0.143 0.000 1.037 111 Q HN 1.411 nan 8.270 nan 0.000 0.511 112 G N 0.799 109.609 108.800 0.016 0.000 2.719 112 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 112 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 112 G C -1.009 173.817 174.900 -0.123 0.000 1.201 112 G CA -0.149 44.692 45.100 -0.432 0.000 0.768 112 G HN 0.220 nan 8.290 nan 0.000 0.629 113 T N 0.645 115.160 114.554 -0.066 0.000 2.921 113 T HA 0.578 4.929 4.350 0.001 0.000 0.297 113 T C -0.439 174.286 174.700 0.041 0.000 1.013 113 T CA -0.420 61.686 62.100 0.011 0.000 0.990 113 T CB 1.214 70.116 68.868 0.056 0.000 1.023 113 T HN 1.372 nan 8.240 nan 0.000 0.447 114 L N 6.179 127.413 121.223 0.019 0.000 2.290 114 L HA 0.705 5.046 4.340 0.001 0.000 0.284 114 L C -0.836 176.066 176.870 0.053 0.000 1.078 114 L CA -0.135 54.736 54.840 0.051 0.000 0.815 114 L CB 1.079 43.143 42.059 0.009 0.000 1.162 114 L HN 0.474 nan 8.230 nan 0.000 0.435 115 V N 4.118 124.112 119.914 0.132 0.000 2.357 115 V HA 0.435 4.556 4.120 0.001 0.000 0.284 115 V C -0.122 176.035 176.094 0.106 0.000 1.018 115 V CA -0.508 61.833 62.300 0.069 0.000 0.841 115 V CB 1.516 33.326 31.823 -0.022 0.000 0.991 115 V HN 0.830 nan 8.190 nan 0.000 0.437 116 T N 4.594 119.180 114.554 0.053 0.000 2.756 116 T HA 0.483 4.833 4.350 0.001 0.000 0.290 116 T C -0.219 174.543 174.700 0.103 0.000 0.985 116 T CA -0.387 61.759 62.100 0.077 0.000 0.955 116 T CB 1.442 70.313 68.868 0.004 0.000 0.930 116 T HN 0.301 nan 8.240 nan 0.000 0.451 117 V N 3.531 123.525 119.914 0.134 0.000 2.311 117 V HA 0.698 4.818 4.120 0.001 0.000 0.275 117 V C 0.108 176.294 176.094 0.153 0.000 1.022 117 V CA -0.330 62.044 62.300 0.125 0.000 0.830 117 V CB 0.834 32.724 31.823 0.112 0.000 1.012 117 V HN 0.944 nan 8.190 nan 0.000 0.452 118 S N 3.367 119.170 115.700 0.172 0.000 2.537 118 S HA 0.675 5.145 4.470 0.001 0.000 0.271 118 S C 0.568 175.242 174.600 0.124 0.000 1.148 118 S CA 0.258 58.565 58.200 0.178 0.000 0.868 118 S CB 2.083 65.491 63.200 0.346 0.000 1.115 118 S HN 0.841 nan 8.310 nan 0.000 0.461 119 A N 2.306 125.157 122.820 0.052 0.000 2.169 119 A HA 0.654 4.975 4.320 0.001 0.000 0.212 119 A C 1.207 178.773 177.584 -0.031 0.000 1.153 119 A CA 0.761 52.808 52.037 0.017 0.000 0.756 119 A CB -0.863 18.136 19.000 -0.002 0.000 0.813 119 A HN 1.396 nan 8.150 nan 0.000 0.471 120 A N 0.216 122.962 122.820 -0.123 0.000 2.492 120 A HA 0.347 4.668 4.320 0.001 0.000 0.236 120 A C 0.507 177.992 177.584 -0.164 0.000 1.078 120 A CA 0.186 52.019 52.037 -0.340 0.000 0.773 120 A CB 0.115 18.547 19.000 -0.946 0.000 1.023 120 A HN 0.376 nan 8.150 nan 0.000 0.504 121 K N 0.517 120.830 120.400 -0.145 0.000 2.138 121 K HA 0.330 4.651 4.320 0.001 0.000 0.263 121 K C -0.482 176.247 176.600 0.215 0.000 0.965 121 K CA -0.326 55.993 56.287 0.054 0.000 0.868 121 K CB 1.023 33.534 32.500 0.017 0.000 1.083 121 K HN 0.740 nan 8.250 nan 0.000 0.443 122 T N 2.782 117.506 114.554 0.283 0.000 2.871 122 T HA 0.037 4.387 4.350 0.001 0.000 0.296 122 T C -0.387 174.472 174.700 0.265 0.000 0.998 122 T CA 0.500 62.799 62.100 0.331 0.000 1.162 122 T CB 0.230 69.228 68.868 0.217 0.000 0.947 122 T HN 0.464 nan 8.240 nan 0.000 0.536 123 T N 6.538 121.287 114.554 0.326 0.000 2.928 123 T HA 0.454 4.805 4.350 0.001 0.000 0.296 123 T C -2.610 172.219 174.700 0.215 0.000 1.000 123 T CA -1.279 60.954 62.100 0.222 0.000 0.989 123 T CB 2.051 71.020 68.868 0.169 0.000 1.005 123 T HN 0.286 nan 8.240 nan 0.000 0.442 124 P HA 0.335 nan 4.420 nan 0.000 0.274 124 P C -2.779 174.531 177.300 0.017 0.000 1.237 124 P CA -1.684 61.479 63.100 0.104 0.000 0.793 124 P CB -0.266 31.496 31.700 0.102 0.000 0.977 125 P HA 0.178 nan 4.420 nan 0.000 0.281 125 P C -0.573 176.680 177.300 -0.078 0.000 1.249 125 P CA -0.267 62.816 63.100 -0.028 0.000 0.810 125 P CB 0.629 32.243 31.700 -0.142 0.000 1.008 126 S N 0.588 116.224 115.700 -0.106 0.000 2.499 126 S HA 0.383 4.853 4.470 0.001 0.000 0.279 126 S C -0.015 174.261 174.600 -0.539 0.000 1.219 126 S CA -0.549 57.452 58.200 -0.331 0.000 1.062 126 S CB 0.535 63.544 63.200 -0.319 0.000 0.978 126 S HN 0.192 nan 8.310 nan 0.000 0.489 127 V N 4.475 124.038 119.914 -0.584 0.000 2.409 127 V HA 0.449 4.570 4.120 0.001 0.000 0.291 127 V C -1.220 174.584 176.094 -0.482 0.000 1.020 127 V CA -0.647 61.398 62.300 -0.425 0.000 0.848 127 V CB 0.474 32.160 31.823 -0.228 0.000 0.990 127 V HN 0.840 nan 8.190 nan 0.000 0.430 128 Y N 5.680 125.999 120.300 0.031 0.000 2.446 128 Y HA 0.565 5.116 4.550 0.001 0.000 0.345 128 Y C -2.199 173.735 175.900 0.058 0.000 0.984 128 Y CA -2.868 55.258 58.100 0.043 0.000 1.058 128 Y CB 2.392 40.881 38.460 0.048 0.000 1.220 128 Y HN 0.422 nan 8.280 nan 0.000 0.455 129 P HA 0.194 nan 4.420 nan 0.000 0.275 129 P C -1.058 176.348 177.300 0.177 0.000 1.228 129 P CA -0.146 63.067 63.100 0.187 0.000 0.786 129 P CB 1.402 33.206 31.700 0.174 0.000 0.927 130 L N 1.886 123.207 121.223 0.163 0.000 2.324 130 L HA 0.630 4.971 4.340 0.001 0.000 0.274 130 L C 0.281 177.188 176.870 0.062 0.000 1.012 130 L CA -0.668 54.239 54.840 0.112 0.000 0.859 130 L CB 1.378 43.504 42.059 0.111 0.000 1.224 130 L HN 0.367 nan 8.230 nan 0.000 0.429 131 A N 4.761 127.625 122.820 0.073 0.000 2.350 131 A HA 0.961 5.282 4.320 0.001 0.000 0.324 131 A C -2.259 175.368 177.584 0.071 0.000 1.118 131 A CA -1.193 50.891 52.037 0.077 0.000 0.783 131 A CB 0.847 19.965 19.000 0.196 0.000 1.236 131 A HN 0.475 nan 8.150 nan 0.000 0.457 140 S N 2.654 118.365 115.700 0.019 0.000 2.365 140 S HA -0.044 4.427 4.470 0.001 0.000 0.225 140 S C 0.673 175.285 174.600 0.019 0.000 1.039 140 S CA 1.123 59.334 58.200 0.018 0.000 1.033 140 S CB 0.041 63.248 63.200 0.011 0.000 0.887 140 S HN 0.517 nan 8.310 nan 0.000 0.447 141 M N 1.059 120.666 119.600 0.012 0.000 2.598 141 M HA 0.596 5.077 4.480 0.001 0.000 0.317 141 M C -0.748 175.550 176.300 -0.003 0.000 1.179 141 M CA -0.646 54.654 55.300 0.000 0.000 0.936 141 M CB 1.461 34.053 32.600 -0.014 0.000 1.713 141 M HN 0.059 nan 8.290 nan 0.000 0.460 142 V N 1.333 121.231 119.914 -0.026 0.000 2.735 142 V HA 0.658 4.779 4.120 0.001 0.000 0.310 142 V C -0.804 175.197 176.094 -0.156 0.000 1.061 142 V CA -0.177 62.086 62.300 -0.061 0.000 0.913 142 V CB 2.399 34.216 31.823 -0.010 0.000 1.005 142 V HN 0.947 nan 8.190 nan 0.000 0.428 143 T N 7.703 122.160 114.554 -0.162 0.000 2.771 143 T HA 0.639 4.989 4.350 0.001 0.000 0.281 143 T C -0.817 173.721 174.700 -0.270 0.000 0.982 143 T CA -0.344 61.640 62.100 -0.194 0.000 0.978 143 T CB 0.975 69.786 68.868 -0.096 0.000 0.930 143 T HN 0.374 nan 8.240 nan 0.000 0.447 144 L N 2.000 123.005 121.223 -0.363 0.000 2.286 144 L HA 0.969 5.309 4.340 0.001 0.000 0.265 144 L C 0.668 177.417 176.870 -0.202 0.000 1.012 144 L CA -0.553 54.071 54.840 -0.359 0.000 0.818 144 L CB 1.588 43.312 42.059 -0.558 0.000 1.337 144 L HN 0.861 nan 8.230 nan 0.000 0.438 145 G N -0.828 107.995 108.800 0.038 0.000 2.649 145 G HA2 0.542 4.503 3.960 0.001 0.000 0.290 145 G HA3 0.542 4.503 3.960 0.001 0.000 0.290 145 G C -2.143 173.039 174.900 0.470 0.000 1.426 145 G CA -0.294 44.982 45.100 0.293 0.000 0.794 145 G HN 0.564 nan 8.290 nan 0.000 0.483 146 c N 0.032 118.905 118.600 0.455 0.000 2.441 146 c HA 0.664 5.234 4.570 0.001 0.000 0.318 146 c C -0.346 173.859 174.090 0.192 0.000 1.222 146 c CA -0.593 55.867 56.329 0.219 0.000 1.474 146 c CB 0.627 43.121 42.510 -0.026 0.000 2.125 146 c HN 0.763 nan 8.230 nan 0.000 0.479 147 L N 5.312 126.643 121.223 0.180 0.000 2.264 147 L HA 0.661 5.001 4.340 0.001 0.000 0.289 147 L C -0.553 176.399 176.870 0.137 0.000 1.044 147 L CA 0.294 55.251 54.840 0.195 0.000 0.807 147 L CB 1.053 43.265 42.059 0.255 0.000 1.192 147 L HN 0.494 nan 8.230 nan 0.000 0.425 148 V N 6.045 126.038 119.914 0.132 0.000 2.275 148 V HA 0.418 4.539 4.120 0.001 0.000 0.272 148 V C 0.020 176.248 176.094 0.223 0.000 1.028 148 V CA -0.623 61.731 62.300 0.091 0.000 0.810 148 V CB 0.747 32.588 31.823 0.029 0.000 1.043 148 V HN 0.739 nan 8.190 nan 0.000 0.453 149 K N 3.046 123.549 120.400 0.171 0.000 2.270 149 K HA 0.627 4.948 4.320 0.001 0.000 0.255 149 K C 0.713 177.420 176.600 0.178 0.000 0.936 149 K CA 0.132 56.541 56.287 0.204 0.000 0.809 149 K CB 1.612 34.266 32.500 0.256 0.000 1.131 149 K HN 0.867 nan 8.250 nan 0.000 0.427 150 G N 3.472 112.343 108.800 0.117 0.000 2.289 150 G HA2 -0.271 3.690 3.960 0.001 0.000 0.280 150 G HA3 -0.271 3.690 3.960 0.001 0.000 0.280 150 G C -0.717 174.238 174.900 0.092 0.000 1.089 150 G CA 0.834 45.968 45.100 0.057 0.000 0.939 150 G HN 0.648 nan 8.290 nan 0.000 0.499 151 Y N -1.999 118.336 120.300 0.058 0.000 2.534 151 Y HA 0.891 5.441 4.550 0.001 0.000 0.329 151 Y C -0.372 175.681 175.900 0.255 0.000 1.154 151 Y CA -2.988 55.106 58.100 -0.009 0.000 1.192 151 Y CB 1.479 39.739 38.460 -0.334 0.000 1.275 151 Y HN 0.424 nan 8.280 nan 0.000 0.491 152 F N 2.801 122.885 119.950 0.222 0.000 2.672 152 F HA 0.578 5.106 4.527 0.001 0.000 0.311 152 F C -2.933 173.120 175.800 0.421 0.000 1.113 152 F CA -2.128 56.061 58.000 0.315 0.000 0.996 152 F CB 2.239 41.334 39.000 0.160 0.000 1.286 152 F HN 0.451 nan 8.300 nan 0.000 0.441 153 P HA 0.204 nan 4.420 nan 0.000 0.302 153 P C -0.944 176.326 177.300 -0.049 0.000 1.307 153 P CA -0.214 62.449 63.100 -0.728 0.000 0.754 153 P CB 0.901 32.170 31.700 -0.718 0.000 1.298 154 E N 0.145 120.186 120.200 -0.264 0.000 2.390 154 E HA 0.218 4.569 4.350 0.001 0.000 0.261 154 E C -1.790 174.770 176.600 -0.067 0.000 1.076 154 E CA -0.849 55.457 56.400 -0.156 0.000 0.905 154 E CB -0.265 29.210 29.700 -0.376 0.000 0.984 154 E HN 0.422 nan 8.360 nan 0.000 0.427 155 P HA 0.310 nan 4.420 nan 0.000 0.290 155 P C -0.831 176.460 177.300 -0.014 0.000 1.302 155 P CA -0.638 62.450 63.100 -0.020 0.000 0.893 155 P CB 1.177 32.851 31.700 -0.045 0.000 1.272 156 V N -3.713 116.118 119.914 -0.138 0.000 3.019 156 V HA 0.821 4.941 4.120 0.001 0.000 0.317 156 V C -0.491 175.523 176.094 -0.133 0.000 1.094 156 V CA -0.544 61.630 62.300 -0.211 0.000 1.000 156 V CB 1.406 32.922 31.823 -0.511 0.000 1.060 156 V HN 0.518 nan 8.190 nan 0.000 0.443 157 T N 1.926 116.407 114.554 -0.122 0.000 2.807 157 T HA 0.697 5.047 4.350 0.001 0.000 0.279 157 T C -0.582 174.044 174.700 -0.124 0.000 0.993 157 T CA -0.393 61.649 62.100 -0.096 0.000 0.970 157 T CB 1.517 70.339 68.868 -0.076 0.000 0.950 157 T HN 0.737 nan 8.240 nan 0.000 0.441 158 V N 3.763 123.610 119.914 -0.112 0.000 2.448 158 V HA 0.731 4.852 4.120 0.001 0.000 0.295 158 V C 0.401 176.403 176.094 -0.154 0.000 1.025 158 V CA -0.808 61.389 62.300 -0.173 0.000 0.859 158 V CB 1.635 33.365 31.823 -0.155 0.000 0.988 158 V HN 1.125 nan 8.190 nan 0.000 0.431 159 T N 0.265 114.679 114.554 -0.235 0.000 2.916 159 T HA 0.745 5.096 4.350 0.001 0.000 0.292 159 T C -1.368 173.149 174.700 -0.306 0.000 1.064 159 T CA -0.725 61.291 62.100 -0.141 0.000 1.011 159 T CB 1.895 70.722 68.868 -0.067 0.000 1.152 159 T HN 0.451 nan 8.240 nan 0.000 0.510 160 W N 0.716 121.999 121.300 -0.028 0.000 2.656 160 W HA 0.537 5.198 4.660 0.001 0.000 0.327 160 W C -0.067 176.445 176.519 -0.012 0.000 1.041 160 W CA -0.477 56.856 57.345 -0.021 0.000 1.229 160 W CB 1.011 30.452 29.460 -0.032 0.000 1.397 160 W HN 0.787 nan 8.180 nan 0.000 0.479 161 N N 1.979 120.802 118.700 0.205 0.000 2.714 161 N HA -0.244 4.496 4.740 0.001 0.000 0.252 161 N C 0.253 175.805 175.510 0.070 0.000 1.014 161 N CA 1.689 54.813 53.050 0.125 0.000 0.735 161 N CB -1.588 36.982 38.487 0.138 0.000 0.924 161 N HN 0.559 nan 8.380 nan 0.000 0.540 162 S N -3.068 112.650 115.700 0.030 0.000 3.445 162 S HA -0.178 4.293 4.470 0.001 0.000 0.319 162 S C 1.373 175.984 174.600 0.018 0.000 1.209 162 S CA 1.900 60.105 58.200 0.008 0.000 0.934 162 S CB -1.516 61.689 63.200 0.008 0.000 0.999 162 S HN 1.635 nan 8.310 nan 0.000 0.582 163 G N -0.433 108.391 108.800 0.041 0.000 2.195 163 G HA2 -0.297 3.663 3.960 0.001 0.000 0.224 163 G HA3 -0.297 3.663 3.960 0.001 0.000 0.224 163 G C 0.906 175.835 174.900 0.047 0.000 0.990 163 G CA 0.893 46.017 45.100 0.041 0.000 0.639 163 G HN 1.619 nan 8.290 nan 0.000 0.514 164 S N -0.672 115.060 115.700 0.053 0.000 2.436 164 S HA 0.324 4.795 4.470 0.001 0.000 0.228 164 S C 1.114 175.744 174.600 0.051 0.000 1.014 164 S CA 0.698 58.926 58.200 0.045 0.000 0.950 164 S CB 0.160 63.387 63.200 0.044 0.000 0.784 164 S HN 0.671 nan 8.310 nan 0.000 0.504 165 L N 2.752 124.024 121.223 0.082 0.000 2.272 165 L HA 0.405 4.746 4.340 0.001 0.000 0.284 165 L C 0.518 177.432 176.870 0.073 0.000 1.045 165 L CA -0.149 54.733 54.840 0.070 0.000 0.842 165 L CB 1.351 43.474 42.059 0.106 0.000 1.224 165 L HN 0.510 nan 8.230 nan 0.000 0.430 166 S N -0.223 115.487 115.700 0.017 0.000 2.649 166 S HA 0.086 4.557 4.470 0.001 0.000 0.246 166 S C 0.553 175.120 174.600 -0.056 0.000 1.057 166 S CA -0.313 57.889 58.200 0.004 0.000 1.051 166 S CB 0.585 63.791 63.200 0.010 0.000 1.018 166 S HN 0.451 nan 8.310 nan 0.000 0.569 167 S N 1.007 116.663 115.700 -0.073 0.000 2.525 167 S HA 0.545 5.015 4.470 0.001 0.000 0.278 167 S C 1.104 175.608 174.600 -0.160 0.000 1.234 167 S CA 0.543 58.683 58.200 -0.101 0.000 1.058 167 S CB 0.366 63.525 63.200 -0.068 0.000 0.983 167 S HN 1.601 nan 8.310 nan 0.000 0.495 168 G N 2.553 111.232 108.800 -0.202 0.000 2.176 168 G HA2 -0.187 3.774 3.960 0.001 0.000 0.252 168 G HA3 -0.187 3.774 3.960 0.001 0.000 0.252 168 G C -0.099 174.571 174.900 -0.383 0.000 1.024 168 G CA 0.252 45.196 45.100 -0.259 0.000 0.755 168 G HN 0.978 nan 8.290 nan 0.000 0.507 169 V N 1.807 121.465 119.914 -0.428 0.000 2.472 169 V HA 0.591 4.712 4.120 0.001 0.000 0.290 169 V C -0.014 175.732 176.094 -0.580 0.000 1.037 169 V CA -0.854 61.208 62.300 -0.398 0.000 0.908 169 V CB 1.644 33.363 31.823 -0.173 0.000 0.985 169 V HN 0.378 nan 8.190 nan 0.000 0.454 170 H N 2.179 121.150 119.070 -0.165 0.000 2.727 170 H HA 0.407 4.964 4.556 0.001 0.000 0.330 170 H C -0.596 174.467 175.328 -0.442 0.000 0.986 170 H CA -0.418 55.413 56.048 -0.361 0.000 1.251 170 H CB 1.995 31.461 29.762 -0.493 0.000 1.493 170 H HN 0.528 nan 8.280 nan 0.000 0.515 171 T N 5.060 119.453 114.554 -0.268 0.000 2.756 171 T HA 0.312 4.663 4.350 0.001 0.000 0.290 171 T C 0.221 174.776 174.700 -0.241 0.000 0.985 171 T CA -0.516 61.499 62.100 -0.142 0.000 0.955 171 T CB 0.082 68.956 68.868 0.009 0.000 0.930 171 T HN 0.168 nan 8.240 nan 0.000 0.451 172 F N 3.549 123.574 119.950 0.125 0.000 2.375 172 F HA 0.412 4.940 4.527 0.001 0.000 0.333 172 F C -1.699 174.158 175.800 0.095 0.000 1.104 172 F CA -2.517 55.542 58.000 0.100 0.000 1.149 172 F CB -0.006 39.048 39.000 0.089 0.000 1.190 172 F HN 0.322 nan 8.300 nan 0.000 0.533 173 P HA 0.124 nan 4.420 nan 0.000 0.266 173 P C -0.785 176.639 177.300 0.206 0.000 1.195 173 P CA -0.222 62.985 63.100 0.178 0.000 0.768 173 P CB 0.403 32.192 31.700 0.148 0.000 0.838 174 A N 2.806 125.739 122.820 0.189 0.000 2.425 174 A HA 0.347 4.668 4.320 0.001 0.000 0.242 174 A C -0.131 177.601 177.584 0.247 0.000 1.077 174 A CA -0.130 52.048 52.037 0.236 0.000 0.781 174 A CB 0.201 19.340 19.000 0.232 0.000 1.020 174 A HN 0.446 nan 8.150 nan 0.000 0.494 175 V N 2.865 122.920 119.914 0.236 0.000 2.628 175 V HA 0.556 4.677 4.120 0.001 0.000 0.306 175 V C -0.807 175.351 176.094 0.107 0.000 1.045 175 V CA -0.819 61.582 62.300 0.168 0.000 0.905 175 V CB 1.588 33.466 31.823 0.091 0.000 0.997 175 V HN 0.924 nan 8.190 nan 0.000 0.436 176 L N 6.064 127.287 121.223 -0.001 0.000 2.276 176 L HA 0.563 4.903 4.340 0.001 0.000 0.286 176 L C -0.307 176.458 176.870 -0.174 0.000 1.061 176 L CA 0.666 55.339 54.840 -0.279 0.000 0.807 176 L CB 1.121 42.995 42.059 -0.307 0.000 1.177 176 L HN 0.706 nan 8.230 nan 0.000 0.429 177 Q N 3.590 123.265 119.800 -0.207 0.000 2.337 177 Q HA 0.253 4.594 4.340 0.001 0.000 0.260 177 Q C -0.426 175.486 176.000 -0.146 0.000 0.982 177 Q CA -0.096 55.629 55.803 -0.130 0.000 0.734 177 Q CB 1.676 30.363 28.738 -0.086 0.000 1.272 177 Q HN 0.897 nan 8.270 nan 0.000 0.461 178 S N 2.492 118.114 115.700 -0.130 0.000 3.255 178 S HA -0.212 4.259 4.470 0.001 0.000 0.358 178 S C 0.098 174.584 174.600 -0.190 0.000 0.915 178 S CA 1.004 59.125 58.200 -0.133 0.000 1.335 178 S CB -1.147 61.995 63.200 -0.096 0.000 0.938 178 S HN 0.902 nan 8.310 nan 0.000 0.550 179 D N -1.018 119.230 120.400 -0.254 0.000 3.059 179 D HA -0.193 4.448 4.640 0.001 0.000 0.220 179 D C -0.073 175.984 176.300 -0.406 0.000 1.169 179 D CA 1.687 55.449 54.000 -0.395 0.000 0.902 179 D CB -1.220 39.329 40.800 -0.419 0.000 1.116 179 D HN 0.769 nan 8.370 nan 0.000 0.417 180 L N -0.218 120.820 121.223 -0.309 0.000 2.401 180 L HA 0.471 4.811 4.340 0.001 0.000 0.266 180 L C -0.315 176.324 176.870 -0.385 0.000 0.991 180 L CA -1.025 53.674 54.840 -0.235 0.000 0.818 180 L CB 1.548 43.531 42.059 -0.127 0.000 1.321 180 L HN -0.220 nan 8.230 nan 0.000 0.413 181 Y N 0.262 120.364 120.300 -0.330 0.000 2.352 181 Y HA 0.576 5.127 4.550 0.001 0.000 0.326 181 Y C 0.308 175.909 175.900 -0.498 0.000 1.166 181 Y CA -0.360 57.418 58.100 -0.538 0.000 1.182 181 Y CB 2.139 39.983 38.460 -1.027 0.000 1.216 181 Y HN 0.384 nan 8.280 nan 0.000 0.474 182 T N 5.049 119.608 114.554 0.007 0.000 2.916 182 T HA 0.664 5.014 4.350 0.001 0.000 0.298 182 T C -1.293 173.551 174.700 0.239 0.000 1.031 182 T CA -0.793 61.397 62.100 0.149 0.000 0.993 182 T CB 1.140 70.071 68.868 0.105 0.000 1.045 182 T HN 0.624 nan 8.240 nan 0.000 0.454 183 L N -0.242 121.163 121.223 0.303 0.000 2.479 183 L HA 0.939 5.280 4.340 0.001 0.000 0.255 183 L C -1.430 175.588 176.870 0.247 0.000 1.026 183 L CA -0.694 54.309 54.840 0.272 0.000 0.842 183 L CB 2.290 44.526 42.059 0.296 0.000 1.444 183 L HN 0.596 nan 8.230 nan 0.000 0.409 184 S N 0.716 116.588 115.700 0.287 0.000 2.600 184 S HA 0.693 5.164 4.470 0.001 0.000 0.300 184 S C -0.911 173.948 174.600 0.432 0.000 1.087 184 S CA -0.493 57.891 58.200 0.306 0.000 0.965 184 S CB 1.909 65.257 63.200 0.245 0.000 1.089 184 S HN 0.705 nan 8.310 nan 0.000 0.496 185 S N 1.486 117.424 115.700 0.396 0.000 2.532 185 S HA 0.688 5.159 4.470 0.001 0.000 0.299 185 S C -0.633 174.259 174.600 0.487 0.000 1.105 185 S CA -0.616 57.849 58.200 0.441 0.000 1.018 185 S CB 0.847 64.318 63.200 0.452 0.000 1.021 185 S HN 0.779 nan 8.310 nan 0.000 0.483 186 S N 3.058 118.965 115.700 0.344 0.000 2.537 186 S HA 0.823 5.294 4.470 0.001 0.000 0.301 186 S C -0.762 173.703 174.600 -0.225 0.000 1.092 186 S CA -0.697 57.577 58.200 0.123 0.000 1.048 186 S CB 1.573 64.900 63.200 0.212 0.000 1.053 186 S HN 0.879 nan 8.310 nan 0.000 0.501 187 V N 2.153 121.730 119.914 -0.560 0.000 2.638 187 V HA 0.680 4.801 4.120 0.001 0.000 0.306 187 V C -0.901 174.912 176.094 -0.468 0.000 1.052 187 V CA -0.158 61.702 62.300 -0.733 0.000 0.885 187 V CB 2.172 33.132 31.823 -1.437 0.000 0.999 187 V HN 1.139 nan 8.190 nan 0.000 0.424 188 T N 5.830 120.194 114.554 -0.317 0.000 2.779 188 T HA 0.711 5.062 4.350 0.001 0.000 0.280 188 T C -0.781 173.807 174.700 -0.186 0.000 0.987 188 T CA -0.331 61.643 62.100 -0.210 0.000 0.966 188 T CB 1.480 70.282 68.868 -0.111 0.000 0.933 188 T HN 0.545 nan 8.240 nan 0.000 0.442 189 V N 5.256 125.075 119.914 -0.158 0.000 2.925 189 V HA 0.472 4.592 4.120 0.001 0.000 0.311 189 V C -2.471 173.602 176.094 -0.035 0.000 1.104 189 V CA -2.529 59.709 62.300 -0.104 0.000 0.954 189 V CB 2.716 34.459 31.823 -0.134 0.000 1.022 189 V HN 0.637 nan 8.190 nan 0.000 0.427 190 P HA 0.135 nan 4.420 nan 0.000 0.268 190 P C 0.639 177.980 177.300 0.069 0.000 1.204 190 P CA 0.033 63.148 63.100 0.025 0.000 0.768 190 P CB 0.598 32.312 31.700 0.023 0.000 0.842 191 S N 0.458 116.203 115.700 0.076 0.000 2.500 191 S HA -0.141 4.330 4.470 0.001 0.000 0.239 191 S C 1.628 176.295 174.600 0.112 0.000 0.989 191 S CA 1.152 59.427 58.200 0.125 0.000 0.951 191 S CB -0.985 62.276 63.200 0.102 0.000 0.759 191 S HN 0.394 nan 8.310 nan 0.000 0.523 192 S N 2.546 118.291 115.700 0.075 0.000 2.348 192 S HA -0.119 4.352 4.470 0.001 0.000 0.221 192 S C 2.254 176.896 174.600 0.070 0.000 1.033 192 S CA 1.746 59.979 58.200 0.055 0.000 1.010 192 S CB -1.117 62.106 63.200 0.038 0.000 0.891 192 S HN 0.905 nan 8.310 nan 0.000 0.442 193 T N -2.946 111.665 114.554 0.094 0.000 3.163 193 T HA 0.062 4.413 4.350 0.001 0.000 0.260 193 T C -0.211 174.611 174.700 0.205 0.000 1.156 193 T CA 0.016 62.182 62.100 0.112 0.000 1.072 193 T CB -0.360 68.563 68.868 0.093 0.000 0.937 193 T HN 0.530 nan 8.240 nan 0.000 0.528 194 W N 0.894 122.194 121.300 0.001 0.000 3.439 194 W HA 0.464 5.124 4.660 0.001 0.000 0.323 194 W C -2.753 173.770 176.519 0.007 0.000 1.174 194 W CA -2.085 55.264 57.345 0.006 0.000 1.224 194 W CB 1.686 31.147 29.460 0.002 0.000 1.348 194 W HN -0.198 nan 8.180 nan 0.000 0.498 195 P HA -0.093 nan 4.420 nan 0.000 0.230 195 P C 1.383 178.412 177.300 -0.452 0.000 1.158 195 P CA 1.436 63.852 63.100 -1.141 0.000 0.769 195 P CB 0.378 31.499 31.700 -0.965 0.000 0.807 196 S N -0.016 115.560 115.700 -0.207 0.000 2.434 196 S HA -0.212 4.259 4.470 0.001 0.000 0.240 196 S C 0.915 175.487 174.600 -0.047 0.000 1.052 196 S CA 1.491 59.636 58.200 -0.091 0.000 1.198 196 S CB -0.923 62.259 63.200 -0.031 0.000 1.124 196 S HN 0.312 nan 8.310 nan 0.000 0.426 197 E N 0.321 120.532 120.200 0.018 0.000 2.312 197 E HA 0.424 4.775 4.350 0.001 0.000 0.259 197 E C 0.069 176.736 176.600 0.111 0.000 1.122 197 E CA -0.124 56.311 56.400 0.059 0.000 0.922 197 E CB 0.539 30.287 29.700 0.080 0.000 1.109 197 E HN 0.207 nan 8.360 nan 0.000 0.442 198 T N 0.019 114.648 114.554 0.124 0.000 2.882 198 T HA 0.437 4.788 4.350 0.001 0.000 0.287 198 T C -0.958 173.890 174.700 0.247 0.000 0.992 198 T CA -0.659 61.545 62.100 0.175 0.000 1.076 198 T CB 0.325 69.262 68.868 0.116 0.000 0.961 198 T HN 0.125 nan 8.240 nan 0.000 0.490 199 V N 5.283 125.404 119.914 0.345 0.000 2.483 199 V HA 0.533 4.653 4.120 0.001 0.000 0.297 199 V C -0.060 176.233 176.094 0.332 0.000 1.027 199 V CA -0.706 61.786 62.300 0.320 0.000 0.855 199 V CB 1.899 33.858 31.823 0.227 0.000 0.995 199 V HN 1.065 nan 8.190 nan 0.000 0.424 200 T N 3.653 118.390 114.554 0.304 0.000 2.881 200 T HA 0.378 4.729 4.350 0.001 0.000 0.290 200 T C -0.300 174.416 174.700 0.028 0.000 1.000 200 T CA -0.427 61.773 62.100 0.166 0.000 0.978 200 T CB 1.322 70.241 68.868 0.086 0.000 0.997 200 T HN 0.962 nan 8.240 nan 0.000 0.443 201 c N 3.379 121.788 118.600 -0.317 0.000 2.365 201 c HA 0.776 5.346 4.570 0.001 0.000 0.351 201 c C -0.191 173.624 174.090 -0.458 0.000 1.240 201 c CA -0.932 54.880 56.329 -0.861 0.000 2.062 201 c CB -0.819 40.712 42.510 -1.631 0.000 2.387 201 c HN 0.924 nan 8.230 nan 0.000 0.537 202 N N 1.952 120.395 118.700 -0.428 0.000 2.407 202 N HA 0.605 5.346 4.740 0.001 0.000 0.277 202 N C -1.372 173.986 175.510 -0.253 0.000 0.995 202 N CA -0.579 52.319 53.050 -0.253 0.000 0.903 202 N CB 1.994 40.381 38.487 -0.167 0.000 1.218 202 N HN 0.617 nan 8.380 nan 0.000 0.487 203 V N 1.229 121.021 119.914 -0.204 0.000 2.378 203 V HA 0.741 4.862 4.120 0.001 0.000 0.288 203 V C -0.266 175.747 176.094 -0.134 0.000 1.016 203 V CA -0.804 61.383 62.300 -0.188 0.000 0.840 203 V CB 1.146 32.848 31.823 -0.203 0.000 0.994 203 V HN 0.820 nan 8.190 nan 0.000 0.431 204 A N 3.456 126.204 122.820 -0.119 0.000 2.292 204 A HA 0.658 4.979 4.320 0.001 0.000 0.319 204 A C -0.371 177.183 177.584 -0.051 0.000 1.206 204 A CA -0.433 51.556 52.037 -0.080 0.000 0.835 204 A CB 0.456 19.409 19.000 -0.078 0.000 1.164 204 A HN 0.978 nan 8.150 nan 0.000 0.505 205 H N 4.599 123.581 119.070 -0.146 0.000 2.675 205 H HA 0.267 4.824 4.556 0.001 0.000 0.258 205 H C -2.258 173.017 175.328 -0.088 0.000 1.271 205 H CA -1.830 54.128 56.048 -0.150 0.000 1.462 205 H CB 1.438 31.102 29.762 -0.163 0.000 1.467 205 H HN 0.382 nan 8.280 nan 0.000 0.501 206 P HA -0.217 nan 4.420 nan 0.000 0.217 206 P C 1.420 178.527 177.300 -0.321 0.000 1.158 206 P CA 2.267 65.223 63.100 -0.239 0.000 0.887 206 P CB 0.134 31.726 31.700 -0.179 0.000 0.792 207 A N -0.596 121.902 122.820 -0.536 0.000 2.076 207 A HA -0.146 4.175 4.320 0.001 0.000 0.220 207 A C 1.933 179.365 177.584 -0.252 0.000 1.160 207 A CA 2.121 53.925 52.037 -0.388 0.000 0.653 207 A CB -1.136 17.644 19.000 -0.366 0.000 0.801 207 A HN 0.376 nan 8.150 nan 0.000 0.455 208 S N -2.821 112.711 115.700 -0.281 0.000 2.749 208 S HA 0.334 4.805 4.470 0.001 0.000 0.246 208 S C 0.438 175.028 174.600 -0.016 0.000 1.023 208 S CA 0.662 58.849 58.200 -0.021 0.000 1.012 208 S CB -0.273 63.041 63.200 0.189 0.000 0.942 208 S HN 0.557 nan 8.310 nan 0.000 0.531 209 S N 2.047 117.703 115.700 -0.073 0.000 3.486 209 S HA -0.141 4.330 4.470 0.001 0.000 0.371 209 S C 0.392 174.981 174.600 -0.019 0.000 1.001 209 S CA 1.113 59.283 58.200 -0.048 0.000 1.164 209 S CB -2.161 61.019 63.200 -0.034 0.000 0.911 209 S HN 0.978 nan 8.310 nan 0.000 0.472 210 T N 0.079 114.634 114.554 0.001 0.000 2.907 210 T HA 0.662 5.013 4.350 0.001 0.000 0.284 210 T C -0.261 174.431 174.700 -0.013 0.000 1.004 210 T CA -0.774 61.335 62.100 0.015 0.000 1.063 210 T CB 2.075 70.978 68.868 0.058 0.000 0.992 210 T HN 0.310 nan 8.240 nan 0.000 0.483 211 K N 2.031 122.415 120.400 -0.027 0.000 2.761 211 K HA 0.496 4.816 4.320 0.001 0.000 0.257 211 K C -1.726 174.843 176.600 -0.052 0.000 1.053 211 K CA -0.504 55.756 56.287 -0.045 0.000 1.035 211 K CB 0.965 33.440 32.500 -0.041 0.000 1.267 211 K HN 0.542 nan 8.250 nan 0.000 0.505 212 V N 2.495 122.365 119.914 -0.073 0.000 2.581 212 V HA 0.486 4.607 4.120 0.001 0.000 0.303 212 V C -0.463 175.574 176.094 -0.096 0.000 1.041 212 V CA -0.821 61.431 62.300 -0.079 0.000 0.907 212 V CB 1.820 33.585 31.823 -0.096 0.000 0.994 212 V HN 0.679 nan 8.190 nan 0.000 0.442 213 D N 2.768 123.122 120.400 -0.077 0.000 2.362 213 D HA 0.554 5.194 4.640 0.001 0.000 0.247 213 D C -0.672 175.590 176.300 -0.063 0.000 1.050 213 D CA -0.600 53.352 54.000 -0.080 0.000 0.839 213 D CB 2.718 43.488 40.800 -0.050 0.000 1.283 213 D HN 0.417 nan 8.370 nan 0.000 0.477 214 K N 1.549 121.905 120.400 -0.074 0.000 2.613 214 K HA 0.186 4.506 4.320 0.001 0.000 0.248 214 K C -0.808 175.808 176.600 0.026 0.000 0.959 214 K CA -0.713 55.559 56.287 -0.025 0.000 0.855 214 K CB 1.348 33.824 32.500 -0.041 0.000 1.143 214 K HN 0.175 nan 8.250 nan 0.000 0.437 215 K N 5.245 125.688 120.400 0.072 0.000 2.298 215 K HA 0.222 4.543 4.320 0.001 0.000 0.280 215 K C -0.330 176.384 176.600 0.190 0.000 1.032 215 K CA -0.493 55.876 56.287 0.135 0.000 0.958 215 K CB 0.519 33.091 32.500 0.120 0.000 0.978 215 K HN 0.511 nan 8.250 nan 0.000 0.472 216 I N 5.414 126.153 120.570 0.282 0.000 2.301 216 I HA 0.148 4.319 4.170 0.001 0.000 0.292 216 I C -0.234 176.175 176.117 0.487 0.000 1.046 216 I CA -0.565 60.938 61.300 0.339 0.000 1.282 216 I CB 0.731 38.893 38.000 0.270 0.000 1.409 216 I HN 0.307 nan 8.210 nan 0.000 0.484 217 V N 8.654 128.787 119.914 0.364 0.000 2.459 217 V HA 0.388 4.509 4.120 0.001 0.000 0.295 217 V C -1.912 174.371 176.094 0.316 0.000 1.029 217 V CA -1.631 60.837 62.300 0.280 0.000 0.874 217 V CB 1.810 33.721 31.823 0.145 0.000 0.985 217 V HN 0.596 nan 8.190 nan 0.000 0.438 218 P HA 0.103 nan 4.420 nan 0.000 0.265 218 P C -0.393 176.987 177.300 0.133 0.000 1.187 218 P CA -0.006 63.210 63.100 0.194 0.000 0.766 218 P CB 0.489 32.151 31.700 -0.062 0.000 0.820 219 R N 0.000 120.584 120.500 0.140 0.000 2.786 219 R HA 0.000 4.341 4.340 0.001 0.000 0.208 219 R CA 0.000 56.155 56.100 0.092 0.000 0.921 219 R CB 0.000 30.353 30.300 0.089 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535