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 1b4s_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.050 176.094 -0.073 0.000 1.182 6 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 6 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 7 N N 0.859 119.452 118.700 -0.179 0.000 2.327 7 N HA 0.286 5.026 4.740 -0.001 0.000 0.231 7 N C 0.175 175.606 175.510 -0.132 0.000 1.130 7 N CA -0.293 52.602 53.050 -0.258 0.000 0.845 7 N CB 0.288 38.255 38.487 -0.866 0.000 1.073 7 N HN 0.291 nan 8.380 nan 0.000 0.496 8 K N 0.573 120.929 120.400 -0.073 0.000 2.374 8 K HA 0.117 4.437 4.320 -0.001 0.000 0.202 8 K C 0.044 176.629 176.600 -0.026 0.000 1.040 8 K CA -0.003 56.259 56.287 -0.042 0.000 1.085 8 K CB 0.543 33.016 32.500 -0.044 0.000 0.873 8 K HN 0.403 nan 8.250 nan 0.000 0.539 9 E N 1.479 121.667 120.200 -0.020 0.000 2.392 9 E HA 0.057 4.407 4.350 -0.001 0.000 0.264 9 E C -0.676 175.894 176.600 -0.050 0.000 1.024 9 E CA 0.173 56.557 56.400 -0.027 0.000 0.903 9 E CB 0.624 30.312 29.700 -0.020 0.000 0.963 9 E HN -0.005 nan 8.360 nan 0.000 0.432 10 R N 1.761 122.228 120.500 -0.055 0.000 2.795 10 R HA 0.433 4.773 4.340 -0.001 0.000 0.275 10 R C -0.862 175.399 176.300 -0.066 0.000 0.981 10 R CA -0.745 55.310 56.100 -0.074 0.000 0.917 10 R CB 2.347 32.609 30.300 -0.062 0.000 1.202 10 R HN 0.440 nan 8.270 nan 0.000 0.469 11 T N 0.828 115.330 114.554 -0.086 0.000 2.906 11 T HA 0.532 4.881 4.350 -0.001 0.000 0.295 11 T C -1.729 172.967 174.700 -0.007 0.000 1.075 11 T CA -0.572 61.500 62.100 -0.046 0.000 1.005 11 T CB 0.979 69.777 68.868 -0.117 0.000 1.136 11 T HN 0.369 nan 8.240 nan 0.000 0.498 12 F N 4.064 123.965 119.950 -0.081 0.000 2.436 12 F HA 0.785 5.312 4.527 -0.001 0.000 0.340 12 F C -1.502 174.228 175.800 -0.118 0.000 1.113 12 F CA -0.756 57.186 58.000 -0.096 0.000 1.022 12 F CB 0.673 39.640 39.000 -0.056 0.000 1.128 12 F HN 0.421 nan 8.300 nan 0.000 0.466 13 L N 5.328 125.890 121.223 -1.101 0.000 2.371 13 L HA 0.895 5.235 4.340 -0.001 0.000 0.262 13 L C -1.039 175.173 176.870 -1.096 0.000 1.006 13 L CA -1.180 53.182 54.840 -0.796 0.000 0.818 13 L CB 2.187 43.956 42.059 -0.483 0.000 1.354 13 L HN 0.767 nan 8.230 nan 0.000 0.415 14 A N 1.664 124.129 122.820 -0.591 0.000 2.442 14 A HA 0.627 4.947 4.320 -0.001 0.000 0.284 14 A C -1.058 176.430 177.584 -0.160 0.000 1.058 14 A CA -0.454 51.312 52.037 -0.452 0.000 0.738 14 A CB 1.443 20.145 19.000 -0.497 0.000 1.242 14 A HN 0.318 nan 8.150 nan 0.000 0.421 15 V N 4.160 124.012 119.914 -0.105 0.000 2.421 15 V HA 0.069 4.189 4.120 -0.001 0.000 0.271 15 V C 0.758 176.856 176.094 0.007 0.000 1.031 15 V CA 0.117 62.409 62.300 -0.013 0.000 1.032 15 V CB -0.008 31.813 31.823 -0.004 0.000 1.009 15 V HN 0.876 nan 8.190 nan 0.000 0.477 16 K N 6.006 126.449 120.400 0.072 0.000 2.234 16 K HA 0.118 4.438 4.320 -0.001 0.000 0.251 16 K C -1.457 175.189 176.600 0.076 0.000 1.011 16 K CA -1.102 55.243 56.287 0.097 0.000 0.889 16 K CB 0.146 32.815 32.500 0.282 0.000 1.011 16 K HN 0.276 nan 8.250 nan 0.000 0.505 17 P HA -0.253 nan 4.420 nan 0.000 0.217 17 P C 0.562 177.965 177.300 0.172 0.000 1.148 17 P CA 1.535 64.627 63.100 -0.014 0.000 0.834 17 P CB 0.069 31.625 31.700 -0.240 0.000 0.783 18 D N -1.282 119.348 120.400 0.383 0.000 2.123 18 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 18 D C 2.225 178.603 176.300 0.131 0.000 0.976 18 D CA 1.653 55.811 54.000 0.264 0.000 0.831 18 D CB -1.512 39.429 40.800 0.235 0.000 0.974 18 D HN 0.136 nan 8.370 nan 0.000 0.469 19 G N 1.019 109.894 108.800 0.125 0.000 2.418 19 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 19 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 19 G C 1.933 176.839 174.900 0.010 0.000 1.158 19 G CA 1.210 46.336 45.100 0.044 0.000 0.771 19 G HN 0.284 nan 8.290 nan 0.000 0.545 20 V N 1.601 121.533 119.914 0.031 0.000 2.261 20 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 20 V C 3.343 179.444 176.094 0.011 0.000 1.047 20 V CA 2.116 64.424 62.300 0.013 0.000 1.015 20 V CB -0.954 30.879 31.823 0.016 0.000 0.642 20 V HN 0.461 nan 8.190 nan 0.000 0.446 21 A N -0.243 122.596 122.820 0.032 0.000 1.972 21 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 21 A C 2.224 179.816 177.584 0.014 0.000 1.169 21 A CA 1.473 53.528 52.037 0.030 0.000 0.635 21 A CB -0.487 18.547 19.000 0.055 0.000 0.810 21 A HN 0.531 nan 8.150 nan 0.000 0.446 22 R N -0.951 119.552 120.500 0.006 0.000 2.319 22 R HA 0.175 4.515 4.340 -0.001 0.000 0.204 22 R C 1.008 177.275 176.300 -0.055 0.000 0.954 22 R CA 0.429 56.517 56.100 -0.019 0.000 1.066 22 R CB -0.324 29.964 30.300 -0.021 0.000 0.991 22 R HN 0.644 nan 8.270 nan 0.000 0.486 23 G N 1.335 110.106 108.800 -0.048 0.000 2.273 23 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.280 23 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.280 23 G C 0.352 175.186 174.900 -0.110 0.000 1.047 23 G CA -0.036 45.027 45.100 -0.061 0.000 0.869 23 G HN 0.360 nan 8.290 nan 0.000 0.502 24 L N -0.527 120.614 121.223 -0.136 0.000 2.693 24 L HA 0.150 4.489 4.340 -0.001 0.000 0.235 24 L C 2.531 179.328 176.870 -0.121 0.000 1.127 24 L CA -0.135 54.573 54.840 -0.219 0.000 0.914 24 L CB 0.292 42.134 42.059 -0.361 0.000 1.193 24 L HN 0.214 nan 8.230 nan 0.000 0.502 25 V N 0.805 120.684 119.914 -0.057 0.000 2.231 25 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 25 V C 2.610 178.710 176.094 0.010 0.000 1.054 25 V CA 2.478 64.772 62.300 -0.011 0.000 1.015 25 V CB -1.176 30.647 31.823 0.000 0.000 0.638 25 V HN 0.594 nan 8.190 nan 0.000 0.444 26 G N -0.532 108.268 108.800 -0.000 0.000 2.432 26 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 26 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 26 G C 1.483 176.393 174.900 0.017 0.000 1.135 26 G CA 1.086 46.197 45.100 0.018 0.000 0.767 26 G HN 0.581 nan 8.290 nan 0.000 0.550 27 E N 0.821 121.006 120.200 -0.025 0.000 2.058 27 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 27 E C 2.361 178.970 176.600 0.015 0.000 0.997 27 E CA 1.074 57.456 56.400 -0.029 0.000 0.801 27 E CB -0.403 29.204 29.700 -0.155 0.000 0.746 27 E HN 0.518 nan 8.360 nan 0.000 0.450 28 I N 0.081 120.669 120.570 0.031 0.000 2.202 28 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 28 I C 2.401 178.633 176.117 0.192 0.000 1.091 28 I CA 0.965 62.330 61.300 0.109 0.000 1.368 28 I CB -0.269 37.813 38.000 0.136 0.000 1.058 28 I HN 0.145 nan 8.210 nan 0.000 0.410 29 I N 0.949 121.643 120.570 0.206 0.000 2.163 29 I HA -0.312 3.858 4.170 -0.001 0.000 0.243 29 I C 2.839 179.090 176.117 0.223 0.000 1.085 29 I CA 1.422 62.909 61.300 0.313 0.000 1.347 29 I CB -0.544 37.606 38.000 0.249 0.000 1.044 29 I HN 0.200 nan 8.210 nan 0.000 0.408 30 A N 0.884 123.770 122.820 0.111 0.000 1.940 30 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 30 A C 2.382 179.954 177.584 -0.021 0.000 1.176 30 A CA 1.631 53.700 52.037 0.052 0.000 0.631 30 A CB -0.624 18.393 19.000 0.028 0.000 0.814 30 A HN 0.350 nan 8.150 nan 0.000 0.446 31 R N -2.136 118.304 120.500 -0.100 0.000 2.120 31 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 31 R C 1.822 177.871 176.300 -0.418 0.000 1.123 31 R CA 1.657 57.597 56.100 -0.266 0.000 0.975 31 R CB -0.366 29.718 30.300 -0.361 0.000 0.866 31 R HN 0.696 nan 8.270 nan 0.000 0.446 32 Y N 0.525 120.702 120.300 -0.205 0.000 2.365 32 Y HA -0.021 4.528 4.550 -0.000 0.000 0.293 32 Y C 2.055 177.841 175.900 -0.190 0.000 1.119 32 Y CA 0.719 58.590 58.100 -0.382 0.000 1.203 32 Y CB 0.035 37.766 38.460 -1.216 0.000 1.026 32 Y HN 0.060 nan 8.280 nan 0.000 0.549 33 E N 0.317 120.569 120.200 0.088 0.000 2.072 33 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 33 E C 1.889 178.496 176.600 0.012 0.000 0.985 33 E CA 1.155 57.640 56.400 0.142 0.000 0.801 33 E CB -0.056 29.736 29.700 0.153 0.000 0.750 33 E HN 0.433 nan 8.360 nan 0.000 0.452 34 K N 0.776 121.147 120.400 -0.048 0.000 2.097 34 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 34 K C 2.104 178.612 176.600 -0.152 0.000 1.050 34 K CA 1.044 57.278 56.287 -0.089 0.000 0.938 34 K CB -0.030 32.414 32.500 -0.092 0.000 0.718 34 K HN -0.150 nan 8.250 nan 0.000 0.442 35 K N 0.092 120.364 120.400 -0.214 0.000 2.283 35 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 35 K C 0.828 177.156 176.600 -0.453 0.000 1.048 35 K CA 1.473 57.562 56.287 -0.331 0.000 0.948 35 K CB 0.085 32.359 32.500 -0.377 0.000 0.742 35 K HN 0.308 nan 8.250 nan 0.000 0.458 36 G N -1.218 107.382 108.800 -0.333 0.000 2.143 36 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.175 36 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.175 36 G C -0.396 174.391 174.900 -0.188 0.000 1.004 36 G CA -0.248 44.681 45.100 -0.285 0.000 0.671 36 G HN 0.108 nan 8.290 nan 0.000 0.512 37 F N 0.456 120.483 119.950 0.129 0.000 2.394 37 F HA 0.604 5.131 4.527 -0.001 0.000 0.340 37 F C 0.825 176.871 175.800 0.409 0.000 1.105 37 F CA -1.391 56.763 58.000 0.256 0.000 1.124 37 F CB 1.835 40.966 39.000 0.218 0.000 1.145 37 F HN -0.065 nan 8.300 nan 0.000 0.505 38 V N 5.345 125.583 119.914 0.540 0.000 2.385 38 V HA 0.120 4.239 4.120 -0.001 0.000 0.269 38 V C -0.129 176.006 176.094 0.069 0.000 1.043 38 V CA -0.795 61.678 62.300 0.288 0.000 0.906 38 V CB 1.095 33.023 31.823 0.176 0.000 0.995 38 V HN 0.514 nan 8.190 nan 0.000 0.467 39 L N 7.492 128.588 121.223 -0.212 0.000 2.597 39 L HA 0.096 4.436 4.340 -0.001 0.000 0.271 39 L C 1.071 177.688 176.870 -0.423 0.000 1.157 39 L CA 0.746 55.097 54.840 -0.814 0.000 0.928 39 L CB 0.978 42.610 42.059 -0.711 0.000 1.216 39 L HN 0.623 nan 8.230 nan 0.000 0.481 40 V N 2.159 121.817 119.914 -0.427 0.000 3.650 40 V HA 0.630 4.749 4.120 -0.001 0.000 0.271 40 V C 0.756 176.648 176.094 -0.337 0.000 1.281 40 V CA 0.556 62.683 62.300 -0.289 0.000 1.120 40 V CB -0.515 31.183 31.823 -0.208 0.000 0.856 40 V HN 0.859 nan 8.190 nan 0.000 0.443 41 G N 0.166 108.681 108.800 -0.475 0.000 2.755 41 G HA2 0.633 4.592 3.960 -0.001 0.000 0.297 41 G HA3 0.633 4.592 3.960 -0.001 0.000 0.297 41 G C -2.106 172.592 174.900 -0.335 0.000 1.441 41 G CA -0.392 44.407 45.100 -0.500 0.000 0.964 41 G HN 0.590 nan 8.290 nan 0.000 0.540 42 L N 0.982 122.260 121.223 0.091 0.000 2.611 42 L HA 0.861 5.201 4.340 -0.001 0.000 0.260 42 L C -1.084 175.929 176.870 0.237 0.000 0.924 42 L CA -0.574 54.370 54.840 0.174 0.000 0.901 42 L CB 2.019 44.072 42.059 -0.010 0.000 1.369 42 L HN 0.931 nan 8.230 nan 0.000 0.415 43 K N 2.956 123.474 120.400 0.197 0.000 2.597 43 K HA 0.467 4.787 4.320 -0.001 0.000 0.282 43 K C -1.916 174.711 176.600 0.044 0.000 0.975 43 K CA -0.958 55.380 56.287 0.085 0.000 0.867 43 K CB 1.764 34.283 32.500 0.033 0.000 1.465 43 K HN 0.610 nan 8.250 nan 0.000 0.417 44 Q N 2.471 122.287 119.800 0.027 0.000 2.307 44 Q HA 0.553 4.893 4.340 -0.001 0.000 0.262 44 Q C -1.291 174.720 176.000 0.018 0.000 0.961 44 Q CA -0.897 54.919 55.803 0.022 0.000 0.882 44 Q CB 1.111 29.859 28.738 0.017 0.000 1.264 44 Q HN 0.655 nan 8.270 nan 0.000 0.446 45 L N 0.243 121.485 121.223 0.033 0.000 2.415 45 L HA 0.764 5.104 4.340 -0.001 0.000 0.256 45 L C -1.260 175.628 176.870 0.031 0.000 1.010 45 L CA -1.239 53.617 54.840 0.026 0.000 0.826 45 L CB 1.902 43.982 42.059 0.035 0.000 1.405 45 L HN 0.230 nan 8.230 nan 0.000 0.410 46 V N 1.833 121.747 119.914 0.001 0.000 2.318 46 V HA 0.385 4.505 4.120 -0.001 0.000 0.271 46 V C -1.981 174.094 176.094 -0.031 0.000 1.030 46 V CA -1.338 60.956 62.300 -0.011 0.000 0.844 46 V CB 0.719 32.529 31.823 -0.022 0.000 1.015 46 V HN 0.694 nan 8.190 nan 0.000 0.460 47 P HA 0.061 nan 4.420 nan 0.000 0.265 47 P C 0.231 177.459 177.300 -0.122 0.000 1.187 47 P CA 0.414 63.450 63.100 -0.106 0.000 0.766 47 P CB 0.401 32.061 31.700 -0.067 0.000 0.820 48 T N 1.446 115.899 114.554 -0.167 0.000 2.849 48 T HA 0.078 4.428 4.350 -0.001 0.000 0.284 48 T C 1.384 176.011 174.700 -0.121 0.000 1.004 48 T CA -0.493 61.530 62.100 -0.128 0.000 1.021 48 T CB 0.348 69.137 68.868 -0.133 0.000 1.013 48 T HN 0.343 nan 8.240 nan 0.000 0.527 49 K N 1.253 121.604 120.400 -0.082 0.000 2.063 49 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 49 K C 1.433 177.999 176.600 -0.058 0.000 1.048 49 K CA 2.450 58.701 56.287 -0.061 0.000 0.928 49 K CB -0.203 32.274 32.500 -0.038 0.000 0.713 49 K HN 0.677 nan 8.250 nan 0.000 0.442 50 D N 0.811 121.167 120.400 -0.073 0.000 2.087 50 D HA -0.218 4.422 4.640 -0.001 0.000 0.192 50 D C 1.808 178.034 176.300 -0.123 0.000 0.993 50 D CA 1.224 55.181 54.000 -0.073 0.000 0.828 50 D CB -0.259 40.489 40.800 -0.086 0.000 0.968 50 D HN 0.100 nan 8.370 nan 0.000 0.448 51 L N 0.817 121.900 121.223 -0.232 0.000 2.043 51 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 51 L C 2.016 178.670 176.870 -0.359 0.000 1.075 51 L CA 1.966 56.553 54.840 -0.422 0.000 0.752 51 L CB -0.852 40.808 42.059 -0.664 0.000 0.891 51 L HN 0.066 nan 8.230 nan 0.000 0.432 52 A N -1.014 121.682 122.820 -0.207 0.000 1.898 52 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 52 A C 2.183 179.876 177.584 0.181 0.000 1.181 52 A CA 1.611 53.656 52.037 0.012 0.000 0.620 52 A CB -0.595 18.425 19.000 0.034 0.000 0.819 52 A HN 0.618 nan 8.150 nan 0.000 0.442 53 E N -0.091 120.185 120.200 0.127 0.000 2.152 53 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 53 E C 2.206 178.979 176.600 0.288 0.000 0.983 53 E CA 1.097 57.690 56.400 0.320 0.000 0.818 53 E CB -0.058 29.809 29.700 0.278 0.000 0.758 53 E HN 0.589 nan 8.360 nan 0.000 0.467 54 S N 0.090 115.853 115.700 0.105 0.000 2.357 54 S HA -0.156 4.314 4.470 -0.001 0.000 0.221 54 S C 1.802 176.426 174.600 0.040 0.000 1.031 54 S CA 1.099 59.319 58.200 0.033 0.000 0.982 54 S CB -0.318 62.845 63.200 -0.062 0.000 0.853 54 S HN 0.368 nan 8.310 nan 0.000 0.458 55 H N 0.407 119.430 119.070 -0.078 0.000 2.319 55 H HA -0.107 4.448 4.556 -0.001 0.000 0.297 55 H C 0.443 175.736 175.328 -0.058 0.000 1.097 55 H CA 1.747 57.727 56.048 -0.114 0.000 1.285 55 H CB -0.175 29.482 29.762 -0.175 0.000 1.368 55 H HN 0.409 nan 8.280 nan 0.000 0.495 56 Y N -0.353 120.101 120.300 0.256 0.000 2.756 56 Y HA 0.431 4.981 4.550 -0.001 0.000 0.300 56 Y C 1.771 177.848 175.900 0.296 0.000 1.113 56 Y CA 0.152 58.455 58.100 0.339 0.000 1.291 56 Y CB -0.311 38.504 38.460 0.591 0.000 1.175 56 Y HN 0.358 nan 8.280 nan 0.000 0.534 57 A N 0.472 123.415 122.820 0.204 0.000 2.032 57 A HA -0.267 4.053 4.320 -0.001 0.000 0.221 57 A C 2.135 179.636 177.584 -0.139 0.000 1.165 57 A CA 2.039 54.085 52.037 0.015 0.000 0.645 57 A CB -0.400 18.590 19.000 -0.018 0.000 0.807 57 A HN 0.689 nan 8.150 nan 0.000 0.453 58 E N -1.273 118.814 120.200 -0.188 0.000 2.347 58 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 58 E C 0.748 177.100 176.600 -0.413 0.000 1.008 58 E CA 1.117 57.324 56.400 -0.321 0.000 0.852 58 E CB -0.362 29.116 29.700 -0.369 0.000 0.783 58 E HN 0.768 nan 8.360 nan 0.000 0.505 59 H N 0.906 119.962 119.070 -0.024 0.000 2.592 59 H HA 0.147 4.702 4.556 -0.001 0.000 0.279 59 H C 1.338 176.354 175.328 -0.520 0.000 1.089 59 H CA 0.650 56.601 56.048 -0.162 0.000 1.150 59 H CB 0.443 30.198 29.762 -0.012 0.000 1.575 59 H HN 0.341 nan 8.280 nan 0.000 0.547 60 K N 1.436 121.376 120.400 -0.767 0.000 2.211 60 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 60 K C 0.921 177.043 176.600 -0.797 0.000 1.047 60 K CA 1.610 56.987 56.287 -1.516 0.000 0.935 60 K CB 0.107 32.001 32.500 -1.010 0.000 0.728 60 K HN 0.205 nan 8.250 nan 0.000 0.452 61 E N 0.184 120.128 120.200 -0.426 0.000 2.481 61 E HA 0.105 4.455 4.350 -0.001 0.000 0.198 61 E C -0.191 176.299 176.600 -0.184 0.000 1.027 61 E CA -0.408 55.847 56.400 -0.241 0.000 0.900 61 E CB 0.477 30.079 29.700 -0.164 0.000 0.993 61 E HN 0.128 nan 8.360 nan 0.000 0.482 62 R N 1.804 122.147 120.500 -0.262 0.000 2.390 62 R HA 0.080 4.420 4.340 -0.001 0.000 0.291 62 R C -1.502 174.640 176.300 -0.263 0.000 1.070 62 R CA -1.682 54.234 56.100 -0.306 0.000 1.014 62 R CB 0.389 30.281 30.300 -0.681 0.000 1.007 62 R HN 0.015 nan 8.270 nan 0.000 0.466 63 P HA -0.170 nan 4.420 nan 0.000 0.217 63 P C 0.967 178.310 177.300 0.072 0.000 1.148 63 P CA 1.517 64.629 63.100 0.019 0.000 0.828 63 P CB -0.089 31.661 31.700 0.084 0.000 0.783 64 F N -2.918 117.083 119.950 0.084 0.000 2.789 64 F HA 0.221 4.747 4.527 -0.000 0.000 0.300 64 F C 2.055 177.908 175.800 0.088 0.000 1.132 64 F CA -0.738 57.295 58.000 0.054 0.000 1.404 64 F CB -1.589 37.407 39.000 -0.005 0.000 1.114 64 F HN -0.252 nan 8.300 nan 0.000 0.584 65 F N 2.163 121.908 119.950 -0.341 0.000 2.065 65 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 65 F C 2.478 178.278 175.800 0.001 0.000 1.112 65 F CA 1.995 59.885 58.000 -0.183 0.000 1.212 65 F CB -0.737 38.138 39.000 -0.209 0.000 0.975 65 F HN 0.100 nan 8.300 nan 0.000 0.476 66 G N -0.588 108.246 108.800 0.057 0.000 2.446 66 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 66 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 66 G C 1.833 176.713 174.900 -0.033 0.000 1.168 66 G CA 0.737 45.824 45.100 -0.020 0.000 0.771 66 G HN 0.601 nan 8.290 nan 0.000 0.551 67 G N 0.375 109.199 108.800 0.039 0.000 2.443 67 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.219 67 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.219 67 G C 1.710 176.668 174.900 0.096 0.000 1.131 67 G CA 1.012 46.152 45.100 0.067 0.000 0.775 67 G HN 0.442 nan 8.290 nan 0.000 0.547 68 L N 0.761 122.029 121.223 0.074 0.000 2.044 68 L HA 0.115 4.455 4.340 -0.001 0.000 0.205 68 L C 2.717 179.604 176.870 0.028 0.000 1.075 68 L CA 1.394 56.289 54.840 0.092 0.000 0.747 68 L CB -0.597 41.478 42.059 0.027 0.000 0.903 68 L HN 0.017 nan 8.230 nan 0.000 0.435 69 V N -0.561 119.251 119.914 -0.171 0.000 2.720 69 V HA -0.202 3.918 4.120 -0.001 0.000 0.256 69 V C 2.518 178.568 176.094 -0.073 0.000 1.082 69 V CA 1.685 63.872 62.300 -0.188 0.000 1.101 69 V CB -0.578 30.945 31.823 -0.500 0.000 0.693 69 V HN 0.510 nan 8.190 nan 0.000 0.479 70 S N -0.744 114.944 115.700 -0.019 0.000 2.404 70 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 70 S C 1.686 176.324 174.600 0.062 0.000 1.040 70 S CA 0.848 59.060 58.200 0.019 0.000 0.957 70 S CB -0.226 63.000 63.200 0.043 0.000 0.826 70 S HN 0.622 nan 8.310 nan 0.000 0.491 71 F N 2.555 122.507 119.950 0.003 0.000 2.051 71 F HA -0.037 4.490 4.527 -0.001 0.000 0.296 71 F C 1.826 177.660 175.800 0.056 0.000 1.122 71 F CA 0.945 58.960 58.000 0.025 0.000 1.201 71 F CB -0.791 38.222 39.000 0.021 0.000 0.978 71 F HN 0.126 nan 8.300 nan 0.000 0.472 72 I N 0.651 120.953 120.570 -0.447 0.000 2.657 72 I HA -0.211 3.959 4.170 -0.001 0.000 0.261 72 I C 1.899 177.882 176.117 -0.224 0.000 1.212 72 I CA 2.011 63.070 61.300 -0.401 0.000 1.453 72 I CB -0.653 37.400 38.000 0.087 0.000 1.092 72 I HN 0.476 nan 8.210 nan 0.000 0.452 73 T N -4.083 110.379 114.554 -0.154 0.000 3.129 73 T HA 0.151 4.501 4.350 -0.001 0.000 0.267 73 T C 1.387 176.041 174.700 -0.077 0.000 1.018 73 T CA 0.341 62.386 62.100 -0.093 0.000 0.903 73 T CB -0.526 68.305 68.868 -0.063 0.000 1.067 73 T HN 0.319 nan 8.240 nan 0.000 0.549 74 S N 0.002 115.644 115.700 -0.097 0.000 2.593 74 S HA 0.588 5.058 4.470 -0.001 0.000 0.217 74 S C 1.031 175.613 174.600 -0.030 0.000 0.966 74 S CA -0.042 58.139 58.200 -0.032 0.000 0.914 74 S CB 0.078 63.299 63.200 0.035 0.000 0.776 74 S HN 0.917 nan 8.310 nan 0.000 0.523 75 G N 0.699 109.459 108.800 -0.066 0.000 2.428 75 G HA2 0.507 4.467 3.960 -0.001 0.000 0.304 75 G HA3 0.507 4.467 3.960 -0.001 0.000 0.304 75 G C -3.617 171.257 174.900 -0.043 0.000 1.303 75 G CA -1.085 43.993 45.100 -0.038 0.000 0.825 75 G HN 0.055 nan 8.290 nan 0.000 0.484 76 P HA 0.462 nan 4.420 nan 0.000 0.269 76 P C -0.659 176.636 177.300 -0.007 0.000 1.209 76 P CA -0.251 62.845 63.100 -0.006 0.000 0.776 76 P CB 1.441 33.142 31.700 0.002 0.000 0.876 77 V N 3.133 123.057 119.914 0.018 0.000 2.686 77 V HA 0.304 4.424 4.120 -0.001 0.000 0.306 77 V C -0.380 175.723 176.094 0.015 0.000 1.065 77 V CA -0.812 61.500 62.300 0.019 0.000 0.894 77 V CB 2.437 34.309 31.823 0.082 0.000 1.004 77 V HN 0.418 nan 8.190 nan 0.000 0.424 78 V N 4.320 124.223 119.914 -0.018 0.000 2.304 78 V HA 0.895 5.014 4.120 -0.001 0.000 0.269 78 V C 0.343 176.387 176.094 -0.083 0.000 1.036 78 V CA -0.192 62.098 62.300 -0.017 0.000 0.840 78 V CB 0.873 32.696 31.823 0.001 0.000 1.036 78 V HN 1.076 nan 8.190 nan 0.000 0.466 79 A N 8.474 131.252 122.820 -0.069 0.000 2.354 79 A HA 0.901 5.220 4.320 -0.001 0.000 0.269 79 A C -0.017 177.599 177.584 0.054 0.000 1.109 79 A CA -0.334 51.600 52.037 -0.171 0.000 0.800 79 A CB 0.713 19.700 19.000 -0.022 0.000 1.045 79 A HN 1.594 nan 8.150 nan 0.000 0.489 80 M N 1.557 121.031 119.600 -0.210 0.000 2.569 80 M HA 0.750 5.230 4.480 -0.001 0.000 0.279 80 M C -1.835 174.215 176.300 -0.416 0.000 1.253 80 M CA -0.852 54.330 55.300 -0.197 0.000 0.867 80 M CB 1.839 34.323 32.600 -0.193 0.000 1.727 80 M HN 0.719 nan 8.290 nan 0.000 0.467 81 V N 2.330 121.924 119.914 -0.532 0.000 2.525 81 V HA 0.675 4.795 4.120 -0.001 0.000 0.299 81 V C -2.140 173.679 176.094 -0.459 0.000 1.034 81 V CA -0.277 61.764 62.300 -0.431 0.000 0.863 81 V CB 1.868 33.418 31.823 -0.456 0.000 0.999 81 V HN 0.813 nan 8.190 nan 0.000 0.423 82 F N 4.635 124.413 119.950 -0.287 0.000 2.443 82 F HA 0.619 5.146 4.527 -0.000 0.000 0.335 82 F C 0.319 175.996 175.800 -0.205 0.000 1.104 82 F CA -0.246 57.628 58.000 -0.211 0.000 1.013 82 F CB 1.896 40.748 39.000 -0.247 0.000 1.136 82 F HN 0.580 nan 8.300 nan 0.000 0.470 83 E N 1.808 122.056 120.200 0.081 0.000 2.227 83 E HA 0.747 5.097 4.350 -0.001 0.000 0.268 83 E C -0.581 176.147 176.600 0.213 0.000 0.907 83 E CA -0.709 55.720 56.400 0.049 0.000 0.786 83 E CB 2.076 31.789 29.700 0.022 0.000 1.191 83 E HN 0.854 nan 8.360 nan 0.000 0.411 84 G N 2.490 111.391 108.800 0.168 0.000 2.339 84 G HA2 0.006 3.966 3.960 -0.001 0.000 0.302 84 G HA3 0.006 3.966 3.960 -0.001 0.000 0.302 84 G C -1.438 173.660 174.900 0.329 0.000 1.425 84 G CA -0.909 44.455 45.100 0.441 0.000 0.899 84 G HN 0.560 nan 8.290 nan 0.000 0.619 85 K N 0.082 120.751 120.400 0.449 0.000 2.472 85 K HA 0.416 4.736 4.320 -0.001 0.000 0.280 85 K C 1.444 178.255 176.600 0.352 0.000 1.028 85 K CA 1.372 57.851 56.287 0.320 0.000 1.045 85 K CB 0.017 32.761 32.500 0.407 0.000 0.902 85 K HN 2.256 nan 8.250 nan 0.000 0.478 86 G N 2.853 111.760 108.800 0.177 0.000 2.233 86 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.270 86 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.270 86 G C 0.680 175.626 174.900 0.076 0.000 1.011 86 G CA 0.447 45.631 45.100 0.139 0.000 0.762 86 G HN 0.603 nan 8.290 nan 0.000 0.511 87 V N -0.210 119.613 119.914 -0.152 0.000 2.282 87 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 87 V C 2.818 178.703 176.094 -0.349 0.000 1.057 87 V CA 3.052 64.921 62.300 -0.719 0.000 1.032 87 V CB -0.329 30.846 31.823 -1.081 0.000 0.645 87 V HN 0.472 nan 8.190 nan 0.000 0.447 88 V N 0.518 120.330 119.914 -0.169 0.000 2.287 88 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 88 V C 2.785 178.868 176.094 -0.017 0.000 1.053 88 V CA 2.445 64.698 62.300 -0.078 0.000 1.027 88 V CB -1.388 30.418 31.823 -0.028 0.000 0.646 88 V HN 0.676 nan 8.190 nan 0.000 0.447 89 A N -1.150 121.677 122.820 0.013 0.000 1.929 89 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 89 A C 2.518 180.150 177.584 0.081 0.000 1.176 89 A CA 1.844 53.910 52.037 0.049 0.000 0.628 89 A CB -0.637 18.396 19.000 0.054 0.000 0.816 89 A HN 0.452 nan 8.150 nan 0.000 0.444 90 S N -0.206 115.564 115.700 0.116 0.000 2.356 90 S HA -0.063 4.407 4.470 -0.001 0.000 0.223 90 S C 2.248 176.981 174.600 0.222 0.000 1.032 90 S CA 1.591 59.919 58.200 0.213 0.000 1.005 90 S CB -0.501 62.969 63.200 0.451 0.000 0.867 90 S HN 0.807 nan 8.310 nan 0.000 0.449 91 A N 2.222 125.151 122.820 0.183 0.000 1.917 91 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 91 A C 2.263 179.964 177.584 0.196 0.000 1.182 91 A CA 1.481 53.672 52.037 0.256 0.000 0.633 91 A CB -0.638 18.353 19.000 -0.014 0.000 0.819 91 A HN 0.562 nan 8.150 nan 0.000 0.448 92 R N -1.333 119.234 120.500 0.112 0.000 2.075 92 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 92 R C 2.119 178.473 176.300 0.090 0.000 1.126 92 R CA 1.374 57.532 56.100 0.096 0.000 0.963 92 R CB -0.818 29.527 30.300 0.075 0.000 0.858 92 R HN 0.502 nan 8.270 nan 0.000 0.435 93 L N 1.001 122.275 121.223 0.086 0.000 2.046 93 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 93 L C 2.279 179.178 176.870 0.049 0.000 1.077 93 L CA 1.677 56.554 54.840 0.062 0.000 0.747 93 L CB -0.264 41.833 42.059 0.062 0.000 0.896 93 L HN 0.112 nan 8.230 nan 0.000 0.432 94 M N -1.595 118.045 119.600 0.068 0.000 2.374 94 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 94 M C 2.047 178.363 176.300 0.028 0.000 1.067 94 M CA 1.423 56.729 55.300 0.011 0.000 1.103 94 M CB -0.213 32.356 32.600 -0.051 0.000 1.402 94 M HN 0.256 nan 8.290 nan 0.000 0.444 95 I N -0.649 119.975 120.570 0.090 0.000 2.333 95 I HA 0.008 4.178 4.170 -0.001 0.000 0.246 95 I C 1.526 177.678 176.117 0.059 0.000 1.106 95 I CA 0.956 62.316 61.300 0.099 0.000 1.411 95 I CB -0.241 37.835 38.000 0.126 0.000 1.082 95 I HN 0.499 nan 8.210 nan 0.000 0.420 96 G N 0.494 109.321 108.800 0.045 0.000 2.545 96 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.211 96 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.211 96 G C -0.475 174.443 174.900 0.030 0.000 1.167 96 G CA -0.215 44.899 45.100 0.023 0.000 1.151 96 G HN 0.369 nan 8.290 nan 0.000 0.581 97 V N -2.690 117.236 119.914 0.020 0.000 3.113 97 V HA 0.826 4.946 4.120 -0.001 0.000 0.316 97 V C 1.535 177.636 176.094 0.012 0.000 1.125 97 V CA 0.749 63.060 62.300 0.018 0.000 1.026 97 V CB 0.868 32.696 31.823 0.007 0.000 1.080 97 V HN 1.353 nan 8.190 nan 0.000 0.444 98 T N 0.617 115.173 114.554 0.004 0.000 2.653 98 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 98 T C 0.925 175.598 174.700 -0.045 0.000 1.035 98 T CA 2.397 64.483 62.100 -0.023 0.000 1.154 98 T CB -0.537 68.298 68.868 -0.055 0.000 0.862 98 T HN 0.862 nan 8.240 nan 0.000 0.441 99 N N 1.818 120.492 118.700 -0.043 0.000 2.408 99 N HA 0.082 4.822 4.740 -0.001 0.000 0.257 99 N C -2.253 173.239 175.510 -0.029 0.000 1.064 99 N CA -1.955 51.066 53.050 -0.047 0.000 0.952 99 N CB 1.773 40.232 38.487 -0.047 0.000 1.093 99 N HN -0.029 nan 8.380 nan 0.000 0.490 100 P HA -0.129 nan 4.420 nan 0.000 0.217 100 P C 1.348 178.634 177.300 -0.023 0.000 1.150 100 P CA 0.915 64.007 63.100 -0.014 0.000 0.832 100 P CB 0.281 31.978 31.700 -0.005 0.000 0.787 101 L N -1.142 120.065 121.223 -0.027 0.000 2.187 101 L HA -0.172 4.168 4.340 -0.001 0.000 0.213 101 L C 2.266 179.120 176.870 -0.027 0.000 1.100 101 L CA 1.579 56.403 54.840 -0.028 0.000 0.765 101 L CB -0.889 41.153 42.059 -0.028 0.000 0.904 101 L HN -0.003 nan 8.230 nan 0.000 0.437 102 A N -1.504 121.301 122.820 -0.025 0.000 2.195 102 A HA 0.095 4.415 4.320 -0.001 0.000 0.210 102 A C 1.198 178.769 177.584 -0.021 0.000 1.165 102 A CA -0.035 51.989 52.037 -0.022 0.000 0.806 102 A CB -0.023 18.966 19.000 -0.018 0.000 0.847 102 A HN 0.260 nan 8.150 nan 0.000 0.482 103 S N 1.119 116.805 115.700 -0.023 0.000 2.531 103 S HA 0.488 4.958 4.470 -0.001 0.000 0.279 103 S C 0.534 175.111 174.600 -0.039 0.000 1.305 103 S CA -0.066 58.120 58.200 -0.025 0.000 1.058 103 S CB 0.954 64.141 63.200 -0.020 0.000 0.899 103 S HN 0.646 nan 8.310 nan 0.000 0.493 104 A N 5.397 128.194 122.820 -0.038 0.000 2.445 104 A HA 0.455 4.775 4.320 -0.001 0.000 0.242 104 A C -2.157 175.385 177.584 -0.071 0.000 1.075 104 A CA -1.430 50.579 52.037 -0.048 0.000 0.777 104 A CB -0.404 18.574 19.000 -0.038 0.000 1.013 104 A HN 0.540 nan 8.150 nan 0.000 0.493 105 P HA 0.231 nan 4.420 nan 0.000 0.268 105 P C 0.850 178.086 177.300 -0.106 0.000 1.204 105 P CA 1.417 64.454 63.100 -0.106 0.000 0.768 105 P CB 0.955 32.602 31.700 -0.088 0.000 0.842 106 G N 1.951 110.666 108.800 -0.142 0.000 2.307 106 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.210 106 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.210 106 G C 0.267 175.092 174.900 -0.124 0.000 1.005 106 G CA 0.225 45.251 45.100 -0.124 0.000 0.634 106 G HN 0.848 nan 8.290 nan 0.000 0.496 107 S N 0.414 116.046 115.700 -0.114 0.000 2.632 107 S HA 0.719 5.189 4.470 -0.001 0.000 0.271 107 S C 1.602 176.141 174.600 -0.102 0.000 1.260 107 S CA -0.137 58.014 58.200 -0.082 0.000 1.010 107 S CB 1.677 64.850 63.200 -0.045 0.000 0.965 107 S HN 0.379 nan 8.310 nan 0.000 0.534 108 I N 1.112 121.671 120.570 -0.018 0.000 2.118 108 I HA -0.226 3.944 4.170 -0.001 0.000 0.241 108 I C 2.921 179.096 176.117 0.096 0.000 1.070 108 I CA 1.573 62.932 61.300 0.098 0.000 1.327 108 I CB -0.364 37.743 38.000 0.179 0.000 1.034 108 I HN 0.703 nan 8.210 nan 0.000 0.405 109 R N 0.509 121.050 120.500 0.067 0.000 2.115 109 R HA -0.057 4.283 4.340 -0.001 0.000 0.230 109 R C 2.392 178.678 176.300 -0.023 0.000 1.111 109 R CA 1.176 57.310 56.100 0.056 0.000 0.976 109 R CB -0.589 29.740 30.300 0.047 0.000 0.870 109 R HN 0.466 nan 8.270 nan 0.000 0.445 110 G N 0.818 109.575 108.800 -0.072 0.000 2.443 110 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 110 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 110 G C 0.794 175.581 174.900 -0.189 0.000 1.131 110 G CA 0.795 45.832 45.100 -0.106 0.000 0.775 110 G HN 0.210 nan 8.290 nan 0.000 0.547 111 D N -0.595 119.591 120.400 -0.357 0.000 2.338 111 D HA 0.123 4.763 4.640 -0.001 0.000 0.208 111 D C 1.378 177.285 176.300 -0.655 0.000 0.997 111 D CA 0.333 53.945 54.000 -0.646 0.000 0.880 111 D CB 0.078 40.179 40.800 -1.166 0.000 0.980 111 D HN 0.480 nan 8.370 nan 0.000 0.509 112 F N -0.196 119.750 119.950 -0.008 0.000 2.767 112 F HA 0.356 4.883 4.527 -0.000 0.000 0.323 112 F C 1.343 177.140 175.800 -0.005 0.000 1.091 112 F CA -0.565 57.433 58.000 -0.004 0.000 1.192 112 F CB 1.094 40.096 39.000 0.004 0.000 1.056 112 F HN -0.202 nan 8.300 nan 0.000 0.571 113 G N -0.037 108.834 108.800 0.118 0.000 2.489 113 G HA2 0.536 4.495 3.960 -0.001 0.000 0.327 113 G HA3 0.536 4.495 3.960 -0.001 0.000 0.327 113 G C -0.098 174.813 174.900 0.018 0.000 1.189 113 G CA -0.285 44.855 45.100 0.067 0.000 0.962 113 G HN -0.125 nan 8.290 nan 0.000 0.486 114 V N -0.642 119.272 119.914 -0.000 0.000 3.193 114 V HA 0.205 4.324 4.120 -0.001 0.000 0.237 114 V C 0.099 176.172 176.094 -0.036 0.000 1.447 114 V CA 0.359 62.648 62.300 -0.017 0.000 1.227 114 V CB 0.925 32.740 31.823 -0.013 0.000 1.040 114 V HN 0.627 nan 8.190 nan 0.000 0.458 115 D N 0.133 120.502 120.400 -0.051 0.000 2.181 115 D HA 0.326 4.965 4.640 -0.001 0.000 0.248 115 D C 0.884 177.127 176.300 -0.094 0.000 1.020 115 D CA -0.011 53.943 54.000 -0.078 0.000 0.891 115 D CB 2.886 43.625 40.800 -0.102 0.000 1.187 115 D HN -0.075 nan 8.370 nan 0.000 0.443 116 V N 2.940 122.788 119.914 -0.111 0.000 2.453 116 V HA -0.070 4.050 4.120 -0.001 0.000 0.247 116 V C 2.236 178.227 176.094 -0.172 0.000 1.048 116 V CA 1.929 64.148 62.300 -0.136 0.000 1.049 116 V CB -0.345 31.378 31.823 -0.166 0.000 0.672 116 V HN 0.760 nan 8.190 nan 0.000 0.457 117 G N -0.188 108.494 108.800 -0.197 0.000 2.650 117 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.214 117 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.214 117 G C 1.065 175.712 174.900 -0.422 0.000 1.136 117 G CA -0.018 44.928 45.100 -0.257 0.000 0.789 117 G HN 0.352 nan 8.290 nan 0.000 0.536 118 R N 1.122 121.433 120.500 -0.314 0.000 3.026 118 R HA 0.112 4.452 4.340 -0.001 0.000 0.317 118 R C -0.117 176.121 176.300 -0.103 0.000 1.278 118 R CA -0.375 55.533 56.100 -0.320 0.000 1.407 118 R CB 0.116 30.259 30.300 -0.261 0.000 1.368 118 R HN 0.381 nan 8.270 nan 0.000 0.612 119 N N 0.961 119.641 118.700 -0.033 0.000 2.389 119 N HA 0.011 4.750 4.740 -0.001 0.000 0.237 119 N C 0.800 176.371 175.510 0.102 0.000 1.148 119 N CA -0.315 52.756 53.050 0.035 0.000 0.854 119 N CB -0.167 38.332 38.487 0.020 0.000 1.115 119 N HN 0.267 nan 8.380 nan 0.000 0.492 120 I N -1.638 119.005 120.570 0.122 0.000 4.092 120 I HA -0.364 3.805 4.170 -0.001 0.000 0.112 120 I C 0.469 176.673 176.117 0.144 0.000 0.496 120 I CA 1.705 63.088 61.300 0.138 0.000 1.178 120 I CB -0.966 37.116 38.000 0.136 0.000 1.042 120 I HN 0.517 nan 8.210 nan 0.000 0.195 121 I N -0.992 119.665 120.570 0.146 0.000 2.913 121 I HA 0.652 4.822 4.170 -0.001 0.000 0.302 121 I C -0.146 176.060 176.117 0.148 0.000 1.246 121 I CA -0.259 61.117 61.300 0.126 0.000 1.010 121 I CB 2.171 40.242 38.000 0.118 0.000 1.259 121 I HN 0.051 nan 8.210 nan 0.000 0.434 122 G N 3.056 111.933 108.800 0.128 0.000 2.524 122 G HA2 0.775 4.735 3.960 -0.001 0.000 0.310 122 G HA3 0.775 4.735 3.960 -0.001 0.000 0.310 122 G C -1.192 173.777 174.900 0.115 0.000 1.279 122 G CA -0.670 44.550 45.100 0.200 0.000 0.974 122 G HN 0.936 nan 8.290 nan 0.000 0.484 123 G N -0.356 108.544 108.800 0.167 0.000 2.718 123 G HA2 0.527 4.486 3.960 -0.001 0.000 0.295 123 G HA3 0.527 4.486 3.960 -0.001 0.000 0.295 123 G C -0.392 174.613 174.900 0.176 0.000 1.421 123 G CA -0.460 44.706 45.100 0.109 0.000 0.902 123 G HN 0.772 nan 8.290 nan 0.000 0.501 124 S N 0.117 115.918 115.700 0.169 0.000 2.549 124 S HA 0.178 4.648 4.470 -0.001 0.000 0.286 124 S C 0.843 175.504 174.600 0.101 0.000 1.314 124 S CA 0.370 58.659 58.200 0.149 0.000 1.062 124 S CB 1.227 64.507 63.200 0.133 0.000 0.865 124 S HN 0.775 nan 8.310 nan 0.000 0.498 125 D N -0.127 120.332 120.400 0.098 0.000 2.339 125 D HA 0.102 4.742 4.640 -0.001 0.000 0.217 125 D C 0.406 176.741 176.300 0.059 0.000 1.050 125 D CA -0.090 53.960 54.000 0.083 0.000 0.856 125 D CB 0.023 40.882 40.800 0.097 0.000 0.922 125 D HN 0.407 nan 8.370 nan 0.000 0.518 126 S N -2.132 113.598 115.700 0.050 0.000 2.587 126 S HA 0.281 4.751 4.470 -0.001 0.000 0.269 126 S C 0.486 175.104 174.600 0.030 0.000 1.154 126 S CA -0.585 57.636 58.200 0.036 0.000 0.824 126 S CB 1.276 64.496 63.200 0.032 0.000 1.118 126 S HN -0.194 nan 8.310 nan 0.000 0.462 127 V N 1.616 121.542 119.914 0.020 0.000 2.469 127 V HA -0.164 3.956 4.120 -0.001 0.000 0.251 127 V C 2.394 178.499 176.094 0.018 0.000 1.064 127 V CA 2.613 64.922 62.300 0.015 0.000 1.066 127 V CB -1.239 30.590 31.823 0.009 0.000 0.667 127 V HN 0.933 nan 8.190 nan 0.000 0.461 128 E N -0.081 120.130 120.200 0.017 0.000 2.072 128 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 128 E C 2.360 178.970 176.600 0.017 0.000 0.982 128 E CA 1.441 57.850 56.400 0.014 0.000 0.803 128 E CB -0.341 29.365 29.700 0.010 0.000 0.755 128 E HN 0.479 nan 8.360 nan 0.000 0.453 129 S N 0.747 116.460 115.700 0.023 0.000 2.368 129 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 129 S C 2.125 176.751 174.600 0.044 0.000 1.029 129 S CA 0.843 59.058 58.200 0.025 0.000 0.988 129 S CB -0.321 62.899 63.200 0.034 0.000 0.838 129 S HN 0.402 nan 8.310 nan 0.000 0.462 130 A N 3.141 125.996 122.820 0.058 0.000 1.865 130 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 130 A C 1.912 179.541 177.584 0.075 0.000 1.191 130 A CA 1.764 53.852 52.037 0.085 0.000 0.623 130 A CB -0.910 18.124 19.000 0.056 0.000 0.826 130 A HN 0.452 nan 8.150 nan 0.000 0.444 131 N N -0.103 118.624 118.700 0.045 0.000 2.192 131 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 131 N C 1.828 177.363 175.510 0.041 0.000 1.013 131 N CA 1.787 54.860 53.050 0.038 0.000 0.863 131 N CB -0.475 38.025 38.487 0.022 0.000 0.990 131 N HN 0.821 nan 8.380 nan 0.000 0.430 132 R N 0.937 121.457 120.500 0.032 0.000 2.100 132 R HA 0.110 4.450 4.340 -0.001 0.000 0.220 132 R C 1.609 177.929 176.300 0.033 0.000 1.091 132 R CA 0.995 57.109 56.100 0.022 0.000 0.986 132 R CB -0.246 30.056 30.300 0.003 0.000 0.888 132 R HN 0.126 nan 8.270 nan 0.000 0.444 133 E N 0.843 121.063 120.200 0.034 0.000 2.107 133 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 133 E C 1.964 178.561 176.600 -0.004 0.000 0.982 133 E CA 1.148 57.546 56.400 -0.003 0.000 0.809 133 E CB -0.013 29.628 29.700 -0.099 0.000 0.756 133 E HN 0.376 nan 8.360 nan 0.000 0.459 134 I N 0.944 121.580 120.570 0.109 0.000 2.226 134 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 134 I C 2.362 178.634 176.117 0.258 0.000 1.100 134 I CA 0.980 62.427 61.300 0.245 0.000 1.374 134 I CB -0.154 37.938 38.000 0.152 0.000 1.057 134 I HN 0.076 nan 8.210 nan 0.000 0.413 135 A N 0.115 123.023 122.820 0.146 0.000 2.119 135 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 135 A C 2.278 179.913 177.584 0.084 0.000 1.152 135 A CA 0.637 52.741 52.037 0.111 0.000 0.708 135 A CB -0.342 18.693 19.000 0.060 0.000 0.805 135 A HN 0.377 nan 8.150 nan 0.000 0.460 136 L N -1.968 119.305 121.223 0.083 0.000 2.095 136 L HA -0.057 4.283 4.340 -0.001 0.000 0.204 136 L C 1.829 178.648 176.870 -0.086 0.000 1.080 136 L CA 1.567 56.393 54.840 -0.023 0.000 0.759 136 L CB -0.352 41.693 42.059 -0.023 0.000 0.914 136 L HN 0.673 nan 8.230 nan 0.000 0.439 137 W N -1.413 119.785 121.300 -0.169 0.000 2.996 137 W HA 0.155 4.815 4.660 -0.000 0.000 0.270 137 W C 0.179 176.472 176.519 -0.377 0.000 1.280 137 W CA -0.484 56.708 57.345 -0.255 0.000 1.549 137 W CB -0.051 29.244 29.460 -0.274 0.000 1.079 137 W HN -0.144 nan 8.180 nan 0.000 0.629 138 F N 0.840 120.911 119.950 0.202 0.000 2.532 138 F HA 0.419 4.945 4.527 -0.001 0.000 0.321 138 F C 0.430 176.270 175.800 0.066 0.000 1.089 138 F CA -1.497 56.580 58.000 0.128 0.000 0.926 138 F CB 1.380 40.455 39.000 0.125 0.000 1.168 138 F HN -0.548 nan 8.300 nan 0.000 0.459 139 K N 3.257 123.789 120.400 0.220 0.000 2.118 139 K HA 0.280 4.599 4.320 -0.001 0.000 0.267 139 K C -1.961 174.725 176.600 0.144 0.000 0.991 139 K CA -1.524 54.839 56.287 0.128 0.000 0.916 139 K CB 1.104 33.649 32.500 0.075 0.000 1.041 139 K HN 0.207 nan 8.250 nan 0.000 0.455 140 P HA -0.283 nan 4.420 nan 0.000 0.217 140 P C 0.809 178.143 177.300 0.056 0.000 1.151 140 P CA 1.398 64.536 63.100 0.064 0.000 0.849 140 P CB 0.175 31.900 31.700 0.040 0.000 0.787 141 E N 0.066 120.301 120.200 0.058 0.000 2.418 141 E HA -0.156 4.194 4.350 -0.001 0.000 0.197 141 E C 1.141 177.779 176.600 0.064 0.000 1.026 141 E CA 1.004 57.433 56.400 0.048 0.000 0.862 141 E CB -0.672 29.051 29.700 0.038 0.000 0.799 141 E HN 0.410 nan 8.360 nan 0.000 0.518 142 E N 0.604 120.871 120.200 0.112 0.000 2.474 142 E HA 0.181 4.531 4.350 -0.001 0.000 0.194 142 E C 0.113 176.773 176.600 0.100 0.000 1.041 142 E CA -0.032 56.467 56.400 0.166 0.000 0.874 142 E CB 0.312 30.210 29.700 0.329 0.000 0.914 142 E HN 0.225 nan 8.360 nan 0.000 0.498 143 L N 1.624 122.865 121.223 0.029 0.000 2.322 143 L HA 0.369 4.709 4.340 -0.001 0.000 0.281 143 L C -0.085 176.755 176.870 -0.050 0.000 1.014 143 L CA -0.762 54.033 54.840 -0.073 0.000 0.815 143 L CB 1.563 43.568 42.059 -0.091 0.000 1.247 143 L HN -0.091 nan 8.230 nan 0.000 0.421 144 L N 1.741 122.921 121.223 -0.072 0.000 2.483 144 L HA 0.109 4.449 4.340 -0.001 0.000 0.275 144 L C 1.413 178.260 176.870 -0.037 0.000 1.220 144 L CA 0.232 55.044 54.840 -0.047 0.000 0.833 144 L CB 0.843 42.870 42.059 -0.053 0.000 1.102 144 L HN 0.877 nan 8.230 nan 0.000 0.490 145 T N -3.093 111.448 114.554 -0.022 0.000 3.038 145 T HA 0.099 4.449 4.350 -0.001 0.000 0.244 145 T C 0.632 175.324 174.700 -0.013 0.000 1.016 145 T CA -0.223 61.867 62.100 -0.016 0.000 1.098 145 T CB 0.247 69.110 68.868 -0.009 0.000 0.954 145 T HN 0.379 nan 8.240 nan 0.000 0.469 146 E N 2.334 122.528 120.200 -0.010 0.000 1.924 146 E HA 0.455 4.804 4.350 -0.001 0.000 0.261 146 E C -1.112 175.487 176.600 -0.002 0.000 1.088 146 E CA -0.135 56.262 56.400 -0.004 0.000 0.909 146 E CB 1.233 30.933 29.700 -0.001 0.000 1.112 146 E HN 0.256 nan 8.360 nan 0.000 0.425 147 V N 3.835 123.749 119.914 0.000 0.000 2.435 147 V HA 0.325 4.445 4.120 -0.001 0.000 0.290 147 V C -0.425 175.686 176.094 0.029 0.000 1.030 147 V CA -0.745 61.563 62.300 0.013 0.000 0.881 147 V CB 1.410 33.239 31.823 0.011 0.000 0.983 147 V HN 0.505 nan 8.190 nan 0.000 0.445 148 K N 5.844 126.272 120.400 0.046 0.000 2.687 148 K HA 0.611 4.931 4.320 -0.001 0.000 0.249 148 K C -2.788 173.865 176.600 0.088 0.000 0.994 148 K CA -1.086 55.239 56.287 0.063 0.000 0.913 148 K CB 1.255 33.781 32.500 0.044 0.000 1.202 148 K HN 0.405 nan 8.250 nan 0.000 0.460 149 P HA 0.154 nan 4.420 nan 0.000 0.279 149 P C -0.735 176.627 177.300 0.105 0.000 1.276 149 P CA -0.671 62.520 63.100 0.152 0.000 0.801 149 P CB 0.669 32.537 31.700 0.280 0.000 1.127 150 N N 1.534 120.267 118.700 0.055 0.000 2.412 150 N HA -0.040 4.700 4.740 -0.001 0.000 0.258 150 N C -1.222 174.306 175.510 0.030 0.000 1.236 150 N CA -0.767 52.296 53.050 0.021 0.000 0.882 150 N CB 0.616 39.093 38.487 -0.018 0.000 1.066 150 N HN 0.217 nan 8.380 nan 0.000 0.465 151 P HA -0.071 nan 4.420 nan 0.000 0.231 151 P C 0.022 177.336 177.300 0.024 0.000 1.158 151 P CA 0.943 64.075 63.100 0.053 0.000 0.763 151 P CB 0.251 31.976 31.700 0.041 0.000 0.805 152 N N -0.468 118.222 118.700 -0.016 0.000 2.322 152 N HA 0.117 4.857 4.740 -0.001 0.000 0.194 152 N C 1.528 176.975 175.510 -0.104 0.000 1.126 152 N CA 0.201 53.225 53.050 -0.043 0.000 0.845 152 N CB 0.226 38.687 38.487 -0.043 0.000 0.976 152 N HN 0.296 nan 8.380 nan 0.000 0.475 153 L N -0.648 120.478 121.223 -0.163 0.000 2.253 153 L HA 0.120 4.459 4.340 -0.001 0.000 0.205 153 L C -0.190 176.344 176.870 -0.560 0.000 1.078 153 L CA 0.721 55.311 54.840 -0.417 0.000 0.805 153 L CB 0.081 41.777 42.059 -0.604 0.000 0.963 153 L HN 0.009 nan 8.230 nan 0.000 0.459 154 Y N -0.404 119.897 120.300 0.002 0.000 2.446 154 Y HA 0.370 4.919 4.550 -0.001 0.000 0.345 154 Y C 0.221 176.126 175.900 0.008 0.000 0.984 154 Y CA -1.355 56.751 58.100 0.010 0.000 1.058 154 Y CB 1.353 39.826 38.460 0.021 0.000 1.220 154 Y HN -0.105 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.313 120.200 0.188 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 155 E CA 0.000 56.462 56.400 0.104 0.000 0.976 155 E CB 0.000 29.746 29.700 0.076 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440