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 2fz2_1_A DATA FIRST_RESID 26 DATA SEQUENCE PSPFTIKQPF QSEVLFAGTK DAEASLTIAN IDSVSTLTTF YRHASLESLW DATA SEQUENCE VTIHPTLQAP AFPTTVGVCW VPAQSPVTPT QITKTYGGQI FCIGGAIQTL DATA SEQUENCE SPLIVKCPLE MMQPRVKDSI QYLDSPKLLI SITAQPTAPP ASTCIITVSG DATA SEQUENCE TLSMHSPLIT DTST 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.272 177.300 -0.047 0.000 1.155 26 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 26 P CB 0.000 31.666 31.700 -0.056 0.000 0.726 27 S N -1.231 114.431 115.700 -0.063 0.000 2.596 27 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 27 S C -2.062 172.484 174.600 -0.089 0.000 1.155 27 S CA -0.699 57.467 58.200 -0.056 0.000 0.827 27 S CB 0.453 63.641 63.200 -0.021 0.000 1.130 27 S HN 0.346 nan 8.310 nan 0.000 0.467 28 P HA 0.330 nan 4.420 nan 0.000 0.197 28 P C 0.478 177.893 177.300 0.192 0.000 1.043 28 P CA 1.340 64.394 63.100 -0.077 0.000 0.815 28 P CB -0.182 31.458 31.700 -0.099 0.000 0.666 29 F N -4.643 115.284 119.950 -0.039 0.000 1.539 29 F HA -0.116 4.411 4.527 -0.000 0.000 0.241 29 F C -0.498 175.350 175.800 0.079 0.000 0.621 29 F CA -0.205 57.810 58.000 0.025 0.000 2.403 29 F CB -2.809 36.215 39.000 0.039 0.000 3.088 29 F HN 0.112 nan 8.300 nan 0.000 0.244 30 T N 1.694 116.354 114.554 0.176 0.000 2.795 30 T HA 0.551 4.901 4.350 -0.000 0.000 0.314 30 T C 0.182 174.855 174.700 -0.046 0.000 1.069 30 T CA 0.450 62.593 62.100 0.073 0.000 1.071 30 T CB 1.931 70.884 68.868 0.141 0.000 0.988 30 T HN 0.655 nan 8.240 nan 0.000 0.543 31 I N -2.076 118.459 120.570 -0.058 0.000 2.892 31 I HA 0.687 4.857 4.170 -0.000 0.000 0.306 31 I C -0.534 175.545 176.117 -0.063 0.000 1.078 31 I CA -1.444 59.816 61.300 -0.066 0.000 1.032 31 I CB 1.737 39.691 38.000 -0.077 0.000 1.229 31 I HN 0.510 nan 8.210 nan 0.000 0.435 32 K N 2.329 122.705 120.400 -0.040 0.000 2.270 32 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 32 K C -1.074 175.514 176.600 -0.021 0.000 0.936 32 K CA -0.874 55.398 56.287 -0.026 0.000 0.809 32 K CB 1.679 34.178 32.500 -0.001 0.000 1.131 32 K HN 0.490 nan 8.250 nan 0.000 0.427 33 Q N 2.973 122.765 119.800 -0.014 0.000 2.285 33 Q HA 0.379 4.719 4.340 -0.000 0.000 0.269 33 Q C -2.647 173.410 176.000 0.095 0.000 1.030 33 Q CA -1.843 53.971 55.803 0.018 0.000 0.788 33 Q CB 2.510 31.238 28.738 -0.018 0.000 1.266 33 Q HN 0.434 nan 8.270 nan 0.000 0.438 34 P HA 0.651 nan 4.420 nan 0.000 0.283 34 P C -0.959 176.459 177.300 0.197 0.000 1.278 34 P CA -0.398 62.764 63.100 0.104 0.000 0.834 34 P CB 1.019 32.726 31.700 0.011 0.000 1.150 35 F N -3.015 116.886 119.950 -0.081 0.000 2.807 35 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 35 F C -1.901 173.833 175.800 -0.110 0.000 1.162 35 F CA -1.081 56.873 58.000 -0.078 0.000 0.910 35 F CB 1.238 40.190 39.000 -0.081 0.000 1.314 35 F HN 0.371 nan 8.300 nan 0.000 0.454 36 Q N 1.478 121.256 119.800 -0.037 0.000 2.271 36 Q HA 0.635 4.975 4.340 -0.000 0.000 0.268 36 Q C -1.995 174.074 176.000 0.115 0.000 1.021 36 Q CA -0.544 55.202 55.803 -0.095 0.000 0.802 36 Q CB 2.310 31.013 28.738 -0.058 0.000 1.282 36 Q HN 0.947 nan 8.270 nan 0.000 0.431 37 S N 2.958 118.740 115.700 0.137 0.000 2.519 37 S HA 0.349 4.819 4.470 -0.000 0.000 0.309 37 S C -1.128 173.515 174.600 0.072 0.000 1.100 37 S CA -0.562 57.722 58.200 0.140 0.000 1.059 37 S CB 1.197 64.508 63.200 0.186 0.000 1.008 37 S HN 0.704 nan 8.310 nan 0.000 0.478 38 E N 2.380 122.616 120.200 0.059 0.000 2.324 38 E HA 0.161 4.511 4.350 -0.000 0.000 0.271 38 E C 0.887 177.519 176.600 0.053 0.000 1.028 38 E CA -0.193 56.222 56.400 0.025 0.000 0.890 38 E CB 0.899 30.659 29.700 0.100 0.000 1.004 38 E HN 0.559 nan 8.360 nan 0.000 0.431 39 V N 1.844 121.764 119.914 0.010 0.000 3.539 39 V HA 0.357 4.477 4.120 -0.000 0.000 0.262 39 V C -0.132 175.986 176.094 0.041 0.000 1.381 39 V CA -0.240 62.080 62.300 0.033 0.000 1.060 39 V CB 0.438 32.269 31.823 0.013 0.000 0.842 39 V HN 0.377 nan 8.190 nan 0.000 0.445 40 L N 0.207 121.424 121.223 -0.011 0.000 2.666 40 L HA 0.653 4.993 4.340 -0.000 0.000 0.259 40 L C -1.986 174.851 176.870 -0.055 0.000 0.919 40 L CA -0.403 54.462 54.840 0.041 0.000 0.927 40 L CB 2.076 44.141 42.059 0.009 0.000 1.423 40 L HN 0.075 nan 8.230 nan 0.000 0.426 41 F N 4.352 124.302 119.950 0.001 0.000 2.334 41 F HA 0.794 5.321 4.527 -0.000 0.000 0.367 41 F C 0.724 176.521 175.800 -0.006 0.000 1.115 41 F CA 0.018 58.019 58.000 0.002 0.000 1.116 41 F CB 1.346 40.346 39.000 -0.001 0.000 1.230 41 F HN 0.630 nan 8.300 nan 0.000 0.484 42 A N 1.519 124.394 122.820 0.092 0.000 2.309 42 A HA 0.841 5.161 4.320 -0.000 0.000 0.317 42 A C 0.917 178.529 177.584 0.047 0.000 1.134 42 A CA -0.031 52.040 52.037 0.057 0.000 0.866 42 A CB 1.022 20.032 19.000 0.015 0.000 1.329 42 A HN 1.210 nan 8.150 nan 0.000 0.477 43 G N -1.545 107.271 108.800 0.027 0.000 2.316 43 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.203 43 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.203 43 G C 0.836 175.723 174.900 -0.021 0.000 0.999 43 G CA 1.043 46.152 45.100 0.015 0.000 0.649 43 G HN 1.337 nan 8.290 nan 0.000 0.489 44 T N 0.086 114.628 114.554 -0.021 0.000 3.014 44 T HA 0.347 4.697 4.350 -0.000 0.000 0.263 44 T C 0.801 175.474 174.700 -0.046 0.000 1.078 44 T CA 1.544 63.612 62.100 -0.054 0.000 1.135 44 T CB 0.045 68.889 68.868 -0.040 0.000 0.895 44 T HN 0.961 nan 8.240 nan 0.000 0.480 45 K N 0.681 121.069 120.400 -0.020 0.000 2.555 45 K HA 0.523 4.843 4.320 -0.000 0.000 0.279 45 K C -2.261 174.338 176.600 -0.003 0.000 0.986 45 K CA -1.096 55.182 56.287 -0.015 0.000 0.880 45 K CB 0.998 33.489 32.500 -0.014 0.000 1.474 45 K HN -0.249 nan 8.250 nan 0.000 0.433 46 D N 0.359 120.759 120.400 -0.001 0.000 2.423 46 D HA 0.467 5.107 4.640 -0.000 0.000 0.238 46 D C -0.596 175.706 176.300 0.003 0.000 1.142 46 D CA 0.509 54.511 54.000 0.004 0.000 0.884 46 D CB 1.126 41.929 40.800 0.004 0.000 1.199 46 D HN 0.772 nan 8.370 nan 0.000 0.438 47 A N 1.346 124.168 122.820 0.004 0.000 2.605 47 A HA 0.538 4.858 4.320 -0.000 0.000 0.294 47 A C -0.995 176.589 177.584 -0.001 0.000 1.062 47 A CA -0.793 51.245 52.037 0.003 0.000 0.682 47 A CB 1.362 20.366 19.000 0.007 0.000 1.278 47 A HN 0.461 nan 8.150 nan 0.000 0.410 48 E N -0.502 119.697 120.200 -0.002 0.000 2.320 48 E HA 0.789 5.139 4.350 -0.000 0.000 0.264 48 E C -0.654 175.940 176.600 -0.010 0.000 0.923 48 E CA -0.850 55.546 56.400 -0.007 0.000 0.796 48 E CB 2.478 32.175 29.700 -0.005 0.000 1.262 48 E HN 1.302 nan 8.360 nan 0.000 0.428 49 A N 0.883 123.692 122.820 -0.019 0.000 2.555 49 A HA 0.502 4.822 4.320 -0.000 0.000 0.297 49 A C -1.305 176.261 177.584 -0.029 0.000 1.060 49 A CA -0.563 51.462 52.037 -0.021 0.000 0.710 49 A CB 1.856 20.841 19.000 -0.026 0.000 1.282 49 A HN 0.320 nan 8.150 nan 0.000 0.399 50 S N 1.947 117.637 115.700 -0.016 0.000 2.653 50 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 50 S C -0.789 173.810 174.600 -0.000 0.000 1.221 50 S CA -0.340 57.853 58.200 -0.011 0.000 1.149 50 S CB 0.062 63.262 63.200 0.001 0.000 1.029 50 S HN 0.535 nan 8.310 nan 0.000 0.481 51 L N 3.461 124.681 121.223 -0.005 0.000 2.265 51 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 51 L C 0.191 177.095 176.870 0.057 0.000 1.033 51 L CA -0.753 54.098 54.840 0.020 0.000 0.814 51 L CB 1.119 43.184 42.059 0.011 0.000 1.203 51 L HN 0.426 nan 8.230 nan 0.000 0.423 52 T N 1.611 116.197 114.554 0.053 0.000 2.738 52 T HA 0.192 4.542 4.350 -0.000 0.000 0.294 52 T C 1.762 176.502 174.700 0.066 0.000 0.914 52 T CA -0.701 61.438 62.100 0.066 0.000 1.052 52 T CB 1.054 69.949 68.868 0.046 0.000 0.897 52 T HN 0.284 nan 8.240 nan 0.000 0.522 53 I N 2.570 123.202 120.570 0.104 0.000 2.145 53 I HA -0.235 3.935 4.170 -0.000 0.000 0.244 53 I C 2.693 178.817 176.117 0.013 0.000 1.075 53 I CA 1.473 62.827 61.300 0.089 0.000 1.332 53 I CB -1.795 36.280 38.000 0.126 0.000 1.033 53 I HN 0.745 nan 8.210 nan 0.000 0.410 54 A N 0.223 123.044 122.820 0.003 0.000 2.272 54 A HA -0.187 4.133 4.320 -0.000 0.000 0.213 54 A C 1.846 179.405 177.584 -0.042 0.000 1.183 54 A CA 1.647 53.664 52.037 -0.033 0.000 0.719 54 A CB -1.133 17.861 19.000 -0.009 0.000 0.771 54 A HN 0.671 nan 8.150 nan 0.000 0.484 55 N N -1.545 117.141 118.700 -0.024 0.000 2.197 55 N HA 0.173 4.913 4.740 -0.000 0.000 0.201 55 N C -0.232 175.258 175.510 -0.033 0.000 1.148 55 N CA -0.495 52.539 53.050 -0.027 0.000 0.883 55 N CB 0.468 38.950 38.487 -0.008 0.000 1.012 55 N HN 0.377 nan 8.380 nan 0.000 0.507 56 I N 3.079 123.629 120.570 -0.034 0.000 2.618 56 I HA -0.104 4.066 4.170 -0.000 0.000 0.284 56 I C 1.239 177.318 176.117 -0.064 0.000 1.146 56 I CA -0.536 60.747 61.300 -0.028 0.000 1.425 56 I CB 0.365 38.367 38.000 0.004 0.000 1.383 56 I HN 0.235 nan 8.210 nan 0.000 0.562 57 D N 4.230 124.608 120.400 -0.038 0.000 2.412 57 D HA -0.357 4.283 4.640 -0.000 0.000 0.191 57 D C 1.607 177.859 176.300 -0.080 0.000 1.019 57 D CA 2.293 56.267 54.000 -0.044 0.000 0.866 57 D CB -0.507 40.287 40.800 -0.011 0.000 0.966 57 D HN 0.606 nan 8.370 nan 0.000 0.459 58 S N 0.080 115.733 115.700 -0.079 0.000 2.392 58 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 58 S C 2.247 176.667 174.600 -0.299 0.000 1.041 58 S CA 1.139 59.261 58.200 -0.130 0.000 1.026 58 S CB -0.278 62.899 63.200 -0.039 0.000 0.845 58 S HN 0.252 nan 8.310 nan 0.000 0.465 59 V N 1.759 121.451 119.914 -0.371 0.000 2.273 59 V HA -0.097 4.023 4.120 -0.000 0.000 0.242 59 V C 2.416 178.376 176.094 -0.224 0.000 1.035 59 V CA 1.784 63.846 62.300 -0.397 0.000 1.013 59 V CB -0.892 30.709 31.823 -0.371 0.000 0.652 59 V HN 0.657 nan 8.190 nan 0.000 0.452 60 S N -1.208 114.395 115.700 -0.161 0.000 2.488 60 S HA -0.221 4.249 4.470 -0.000 0.000 0.246 60 S C 1.711 176.236 174.600 -0.125 0.000 0.992 60 S CA 1.890 60.018 58.200 -0.120 0.000 0.963 60 S CB -0.548 62.598 63.200 -0.090 0.000 0.754 60 S HN 0.586 nan 8.310 nan 0.000 0.519 61 T N 1.982 116.460 114.554 -0.127 0.000 2.925 61 T HA 0.304 4.654 4.350 -0.000 0.000 0.245 61 T C 1.649 176.297 174.700 -0.087 0.000 1.025 61 T CA 0.681 62.718 62.100 -0.104 0.000 1.149 61 T CB -0.321 68.506 68.868 -0.069 0.000 0.866 61 T HN 0.274 nan 8.240 nan 0.000 0.437 62 L N 1.393 122.561 121.223 -0.091 0.000 1.970 62 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 62 L C 3.056 179.928 176.870 0.004 0.000 1.071 62 L CA 1.916 56.730 54.840 -0.044 0.000 0.751 62 L CB -1.175 40.810 42.059 -0.123 0.000 0.889 62 L HN 0.442 nan 8.230 nan 0.000 0.432 63 T N -4.202 110.311 114.554 -0.068 0.000 2.869 63 T HA -0.237 4.113 4.350 -0.000 0.000 0.270 63 T C 1.716 176.457 174.700 0.067 0.000 1.082 63 T CA 1.711 63.809 62.100 -0.002 0.000 1.123 63 T CB -0.893 67.935 68.868 -0.067 0.000 0.856 63 T HN 0.280 nan 8.240 nan 0.000 0.499 64 T N 1.494 115.986 114.554 -0.102 0.000 2.701 64 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 64 T C 0.852 175.291 174.700 -0.434 0.000 1.032 64 T CA 1.895 63.783 62.100 -0.354 0.000 1.158 64 T CB -0.662 67.815 68.868 -0.652 0.000 0.854 64 T HN 0.672 nan 8.240 nan 0.000 0.463 65 F N -0.409 119.608 119.950 0.111 0.000 2.668 65 F HA 0.356 4.883 4.527 -0.000 0.000 0.297 65 F C -0.215 175.315 175.800 -0.451 0.000 1.124 65 F CA -0.894 57.013 58.000 -0.155 0.000 1.353 65 F CB 0.224 39.060 39.000 -0.272 0.000 0.992 65 F HN 0.098 nan 8.300 nan 0.000 0.524 66 Y N -1.180 119.163 120.300 0.071 0.000 2.605 66 Y HA 0.490 5.040 4.550 -0.000 0.000 0.343 66 Y C 1.053 176.911 175.900 -0.070 0.000 1.036 66 Y CA -1.833 56.286 58.100 0.033 0.000 1.065 66 Y CB 1.077 39.550 38.460 0.022 0.000 1.288 66 Y HN -0.258 nan 8.280 nan 0.000 0.481 67 R N -0.157 120.340 120.500 -0.005 0.000 2.265 67 R HA 0.153 4.493 4.340 -0.000 0.000 0.194 67 R C -0.813 175.116 176.300 -0.617 0.000 0.931 67 R CA 0.373 56.286 56.100 -0.310 0.000 1.032 67 R CB 0.196 30.261 30.300 -0.392 0.000 0.980 67 R HN 0.792 nan 8.270 nan 0.000 0.497 68 H N -1.223 117.788 119.070 -0.097 0.000 2.954 68 H HA 0.557 5.113 4.556 -0.000 0.000 0.361 68 H C -1.288 173.918 175.328 -0.204 0.000 1.122 68 H CA -0.649 55.273 56.048 -0.210 0.000 1.217 68 H CB 2.202 31.667 29.762 -0.495 0.000 1.776 68 H HN 0.060 nan 8.280 nan 0.000 0.533 69 A N 2.061 124.887 122.820 0.010 0.000 2.456 69 A HA 0.611 4.931 4.320 -0.000 0.000 0.288 69 A C -0.948 176.622 177.584 -0.024 0.000 1.042 69 A CA -0.575 51.437 52.037 -0.042 0.000 0.738 69 A CB 1.710 20.658 19.000 -0.086 0.000 1.266 69 A HN 0.497 nan 8.150 nan 0.000 0.407 70 S N 1.235 116.924 115.700 -0.018 0.000 2.621 70 S HA 0.792 5.262 4.470 -0.000 0.000 0.302 70 S C -0.640 173.941 174.600 -0.031 0.000 1.093 70 S CA -0.481 57.703 58.200 -0.027 0.000 1.017 70 S CB 0.880 64.078 63.200 -0.004 0.000 1.077 70 S HN 0.632 nan 8.310 nan 0.000 0.517 71 L N 3.262 124.461 121.223 -0.041 0.000 2.275 71 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 71 L C 0.994 177.852 176.870 -0.021 0.000 1.046 71 L CA -0.296 54.529 54.840 -0.026 0.000 0.805 71 L CB 1.112 43.144 42.059 -0.045 0.000 1.193 71 L HN 0.762 nan 8.230 nan 0.000 0.426 72 E N 1.339 121.539 120.200 -0.000 0.000 2.340 72 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 72 E C 0.020 176.625 176.600 0.008 0.000 0.996 72 E CA 0.281 56.683 56.400 0.004 0.000 0.869 72 E CB 0.760 30.469 29.700 0.016 0.000 0.835 72 E HN 0.641 nan 8.360 nan 0.000 0.493 73 S N -0.027 115.679 115.700 0.010 0.000 2.543 73 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 73 S C -1.125 173.457 174.600 -0.030 0.000 1.149 73 S CA -1.061 57.162 58.200 0.039 0.000 0.866 73 S CB 2.035 65.318 63.200 0.138 0.000 1.111 73 S HN 0.084 nan 8.310 nan 0.000 0.457 74 L N 1.264 122.474 121.223 -0.022 0.000 2.643 74 L HA 0.924 5.264 4.340 -0.000 0.000 0.256 74 L C -2.256 174.566 176.870 -0.080 0.000 0.931 74 L CA -0.012 54.693 54.840 -0.225 0.000 0.895 74 L CB 1.549 43.424 42.059 -0.305 0.000 1.430 74 L HN 1.228 nan 8.230 nan 0.000 0.419 75 W N 3.173 124.416 121.300 -0.095 0.000 2.937 75 W HA 0.722 5.382 4.660 -0.000 0.000 0.360 75 W C -2.345 174.381 176.519 0.345 0.000 1.215 75 W CA -1.086 56.332 57.345 0.121 0.000 1.183 75 W CB 0.518 30.008 29.460 0.050 0.000 1.458 75 W HN 0.494 nan 8.180 nan 0.000 0.574 76 V N 2.133 122.472 119.914 0.708 0.000 2.581 76 V HA 0.871 4.991 4.120 -0.000 0.000 0.303 76 V C -0.765 175.527 176.094 0.330 0.000 1.041 76 V CA -0.350 62.165 62.300 0.359 0.000 0.907 76 V CB 1.868 33.766 31.823 0.125 0.000 0.994 76 V HN 0.774 nan 8.190 nan 0.000 0.442 77 T N 6.224 120.855 114.554 0.128 0.000 2.876 77 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 77 T C -0.514 173.984 174.700 -0.336 0.000 1.014 77 T CA -0.337 61.718 62.100 -0.076 0.000 0.986 77 T CB 1.633 70.490 68.868 -0.019 0.000 1.021 77 T HN 0.525 nan 8.240 nan 0.000 0.458 78 I N 3.397 123.691 120.570 -0.460 0.000 2.502 78 I HA 0.207 4.377 4.170 -0.000 0.000 0.276 78 I C -0.029 175.838 176.117 -0.418 0.000 1.057 78 I CA -0.828 60.227 61.300 -0.408 0.000 1.163 78 I CB 0.435 38.208 38.000 -0.378 0.000 1.288 78 I HN 0.597 nan 8.210 nan 0.000 0.479 79 H N 6.430 125.437 119.070 -0.104 0.000 2.690 79 H HA 0.279 4.835 4.556 -0.000 0.000 0.314 79 H C -2.384 172.898 175.328 -0.076 0.000 1.069 79 H CA -1.798 54.203 56.048 -0.079 0.000 1.436 79 H CB 0.770 30.489 29.762 -0.072 0.000 1.462 79 H HN 0.269 nan 8.280 nan 0.000 0.511 80 P HA 0.102 nan 4.420 nan 0.000 0.296 80 P C 0.158 177.484 177.300 0.043 0.000 1.301 80 P CA -0.565 62.547 63.100 0.019 0.000 0.862 80 P CB 1.731 33.432 31.700 0.001 0.000 1.046 81 T N -0.292 114.291 114.554 0.048 0.000 2.852 81 T HA 0.281 4.631 4.350 -0.000 0.000 0.281 81 T C 1.504 176.239 174.700 0.058 0.000 0.993 81 T CA -0.864 61.271 62.100 0.058 0.000 0.933 81 T CB 0.091 69.002 68.868 0.071 0.000 1.187 81 T HN 0.423 nan 8.240 nan 0.000 0.559 82 L N -1.129 120.130 121.223 0.060 0.000 2.551 82 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 82 L C 1.993 178.912 176.870 0.082 0.000 1.153 82 L CA 0.564 55.439 54.840 0.058 0.000 0.851 82 L CB -0.685 41.404 42.059 0.050 0.000 0.959 82 L HN 0.438 nan 8.230 nan 0.000 0.451 83 Q N 1.290 121.156 119.800 0.110 0.000 2.172 83 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 83 Q C 2.520 178.637 176.000 0.195 0.000 0.964 83 Q CA 1.470 57.384 55.803 0.186 0.000 0.855 83 Q CB -0.266 28.575 28.738 0.172 0.000 0.918 83 Q HN 0.680 nan 8.270 nan 0.000 0.444 84 A N 2.168 125.061 122.820 0.121 0.000 1.881 84 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 84 A C -0.399 177.224 177.584 0.065 0.000 1.215 84 A CA 1.989 54.083 52.037 0.095 0.000 0.648 84 A CB -1.799 17.235 19.000 0.058 0.000 0.832 84 A HN 0.281 nan 8.150 nan 0.000 0.455 85 P HA -0.146 nan 4.420 nan 0.000 0.216 85 P C 1.641 178.893 177.300 -0.080 0.000 1.153 85 P CA 2.148 65.240 63.100 -0.014 0.000 0.858 85 P CB -0.150 31.542 31.700 -0.012 0.000 0.789 86 A N -2.060 120.685 122.820 -0.124 0.000 1.970 86 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 86 A C 0.823 177.966 177.584 -0.735 0.000 1.170 86 A CA 0.967 52.749 52.037 -0.425 0.000 0.645 86 A CB -0.889 17.847 19.000 -0.441 0.000 0.816 86 A HN 0.154 nan 8.150 nan 0.000 0.447 87 F N 0.830 120.788 119.950 0.013 0.000 2.550 87 F HA 0.309 4.836 4.527 -0.000 0.000 0.348 87 F C -2.486 173.323 175.800 0.015 0.000 1.219 87 F CA -2.642 55.366 58.000 0.014 0.000 1.203 87 F CB 1.101 40.110 39.000 0.015 0.000 1.436 87 F HN -0.029 nan 8.300 nan 0.000 0.541 88 P HA -0.002 nan 4.420 nan 0.000 0.263 88 P C -0.230 177.131 177.300 0.102 0.000 1.175 88 P CA 0.424 63.574 63.100 0.084 0.000 0.761 88 P CB 0.960 32.688 31.700 0.046 0.000 0.794 89 T N 1.963 116.566 114.554 0.082 0.000 2.886 89 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 89 T C -0.279 174.459 174.700 0.063 0.000 1.012 89 T CA -0.358 61.785 62.100 0.071 0.000 0.982 89 T CB 1.018 69.924 68.868 0.063 0.000 1.018 89 T HN 0.157 nan 8.240 nan 0.000 0.451 90 T N 2.994 117.582 114.554 0.056 0.000 2.729 90 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 90 T C -0.212 174.524 174.700 0.060 0.000 0.928 90 T CA -0.285 61.850 62.100 0.058 0.000 1.045 90 T CB 0.158 69.050 68.868 0.040 0.000 0.902 90 T HN 0.325 nan 8.240 nan 0.000 0.500 91 V N 3.407 123.378 119.914 0.094 0.000 2.444 91 V HA 0.739 4.859 4.120 -0.000 0.000 0.294 91 V C 0.549 176.736 176.094 0.155 0.000 1.022 91 V CA -0.788 61.564 62.300 0.086 0.000 0.850 91 V CB 1.863 33.710 31.823 0.041 0.000 0.992 91 V HN 0.965 nan 8.190 nan 0.000 0.426 92 G N 3.171 112.022 108.800 0.086 0.000 2.448 92 G HA2 0.808 4.768 3.960 -0.000 0.000 0.324 92 G HA3 0.808 4.768 3.960 -0.000 0.000 0.324 92 G C -0.947 173.973 174.900 0.034 0.000 1.203 92 G CA -0.592 44.561 45.100 0.088 0.000 0.954 92 G HN 1.091 nan 8.290 nan 0.000 0.480 93 V N -2.153 117.782 119.914 0.035 0.000 3.147 93 V HA 0.863 4.983 4.120 -0.000 0.000 0.306 93 V C -0.817 175.213 176.094 -0.107 0.000 1.209 93 V CA -1.252 60.997 62.300 -0.085 0.000 1.023 93 V CB 1.333 33.073 31.823 -0.137 0.000 1.059 93 V HN 1.307 nan 8.190 nan 0.000 0.435 94 C N 2.823 121.986 119.300 -0.227 0.000 3.046 94 C HA 0.689 5.149 4.460 -0.000 0.000 0.388 94 C C -1.493 173.368 174.990 -0.217 0.000 1.041 94 C CA -0.460 58.464 59.018 -0.157 0.000 1.241 94 C CB 0.655 28.367 27.740 -0.047 0.000 1.638 94 C HN 1.069 nan 8.230 nan 0.000 0.539 95 W N 4.323 125.648 121.300 0.042 0.000 2.315 95 W HA 0.676 5.336 4.660 -0.000 0.000 0.316 95 W C 0.095 176.643 176.519 0.049 0.000 1.211 95 W CA -0.268 57.104 57.345 0.045 0.000 1.201 95 W CB 1.530 31.019 29.460 0.049 0.000 1.184 95 W HN 0.607 nan 8.180 nan 0.000 0.544 96 V N 4.428 124.566 119.914 0.372 0.000 3.178 96 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 96 V C -2.424 173.786 176.094 0.193 0.000 1.262 96 V CA -2.361 60.073 62.300 0.223 0.000 1.030 96 V CB 3.009 34.917 31.823 0.142 0.000 1.074 96 V HN 0.244 nan 8.190 nan 0.000 0.438 97 P HA 0.345 nan 4.420 nan 0.000 0.292 97 P C 0.502 177.857 177.300 0.091 0.000 1.326 97 P CA 0.283 63.444 63.100 0.103 0.000 0.787 97 P CB 1.317 33.064 31.700 0.078 0.000 0.903 98 A N 4.352 127.227 122.820 0.092 0.000 1.836 98 A HA -0.298 4.022 4.320 -0.000 0.000 0.269 98 A C 1.630 179.254 177.584 0.065 0.000 2.597 98 A CA 2.461 54.545 52.037 0.079 0.000 0.810 98 A CB -1.641 17.404 19.000 0.075 0.000 0.833 98 A HN 0.667 nan 8.150 nan 0.000 0.542 99 Q N 0.410 120.247 119.800 0.062 0.000 2.247 99 Q HA 0.234 4.574 4.340 -0.000 0.000 0.234 99 Q C 0.106 176.136 176.000 0.049 0.000 0.899 99 Q CA 0.751 56.585 55.803 0.052 0.000 0.951 99 Q CB -0.672 28.096 28.738 0.049 0.000 1.057 99 Q HN 0.545 nan 8.270 nan 0.000 0.444 100 S N 2.349 118.082 115.700 0.055 0.000 2.499 100 S HA 0.352 4.822 4.470 -0.000 0.000 0.279 100 S C -1.611 173.015 174.600 0.044 0.000 1.219 100 S CA -1.320 56.912 58.200 0.052 0.000 1.062 100 S CB 1.112 64.351 63.200 0.065 0.000 0.978 100 S HN 0.267 nan 8.310 nan 0.000 0.489 101 P HA 0.068 nan 4.420 nan 0.000 0.247 101 P C -0.073 177.243 177.300 0.028 0.000 1.225 101 P CA 0.022 63.139 63.100 0.030 0.000 0.768 101 P CB -0.144 31.572 31.700 0.026 0.000 1.020 102 V N 0.776 120.710 119.914 0.033 0.000 2.715 102 V HA 0.147 4.267 4.120 -0.000 0.000 0.299 102 V C 1.055 177.161 176.094 0.021 0.000 1.054 102 V CA 0.303 62.620 62.300 0.029 0.000 1.077 102 V CB 0.856 32.700 31.823 0.036 0.000 0.972 102 V HN 0.176 nan 8.190 nan 0.000 0.484 103 T N 4.901 119.464 114.554 0.015 0.000 2.823 103 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 103 T C -1.731 172.971 174.700 0.004 0.000 0.998 103 T CA -2.085 60.020 62.100 0.009 0.000 0.994 103 T CB 1.832 70.705 68.868 0.008 0.000 0.960 103 T HN 0.467 nan 8.240 nan 0.000 0.448 104 P HA -0.160 nan 4.420 nan 0.000 0.219 104 P C 1.548 178.845 177.300 -0.006 0.000 1.145 104 P CA 1.573 64.666 63.100 -0.011 0.000 0.813 104 P CB -0.142 31.548 31.700 -0.017 0.000 0.771 105 T N -2.901 111.653 114.554 -0.001 0.000 2.995 105 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 105 T C 1.258 175.960 174.700 0.003 0.000 1.091 105 T CA 0.638 62.739 62.100 0.002 0.000 1.128 105 T CB -0.754 68.116 68.868 0.003 0.000 0.891 105 T HN 0.317 nan 8.240 nan 0.000 0.492 106 Q N 0.348 120.151 119.800 0.005 0.000 2.268 106 Q HA 0.395 4.735 4.340 -0.000 0.000 0.289 106 Q C 1.328 177.334 176.000 0.010 0.000 0.893 106 Q CA -0.316 55.492 55.803 0.009 0.000 1.057 106 Q CB -0.248 28.498 28.738 0.014 0.000 1.173 106 Q HN 0.443 nan 8.270 nan 0.000 0.449 107 I N 1.491 122.063 120.570 0.003 0.000 2.127 107 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 107 I C 1.907 178.026 176.117 0.002 0.000 1.075 107 I CA 1.948 63.248 61.300 -0.000 0.000 1.334 107 I CB -0.322 37.672 38.000 -0.010 0.000 1.040 107 I HN 0.369 nan 8.210 nan 0.000 0.405 108 T N -1.808 112.744 114.554 -0.003 0.000 3.155 108 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 108 T C 1.475 176.181 174.700 0.009 0.000 1.160 108 T CA 0.639 62.735 62.100 -0.007 0.000 1.075 108 T CB -0.224 68.635 68.868 -0.015 0.000 0.921 108 T HN 0.296 nan 8.240 nan 0.000 0.533 109 K N 1.052 121.463 120.400 0.019 0.000 2.354 109 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 109 K C 0.997 177.627 176.600 0.050 0.000 1.038 109 K CA 0.163 56.468 56.287 0.029 0.000 1.052 109 K CB 0.717 33.231 32.500 0.024 0.000 0.861 109 K HN 0.453 nan 8.250 nan 0.000 0.535 110 T N -2.467 112.122 114.554 0.057 0.000 2.888 110 T HA 0.107 4.457 4.350 -0.000 0.000 0.284 110 T C 0.788 175.569 174.700 0.134 0.000 1.017 110 T CA -0.836 61.320 62.100 0.094 0.000 1.022 110 T CB 0.976 69.894 68.868 0.083 0.000 1.013 110 T HN 0.086 nan 8.240 nan 0.000 0.465 111 Y N 3.999 124.318 120.300 0.031 0.000 1.938 111 Y HA -0.149 4.401 4.550 -0.000 0.000 0.253 111 Y C 2.516 178.445 175.900 0.049 0.000 1.163 111 Y CA 2.806 60.928 58.100 0.036 0.000 1.086 111 Y CB -1.072 37.412 38.460 0.040 0.000 0.928 111 Y HN 0.852 nan 8.280 nan 0.000 0.493 112 G N -0.440 108.337 108.800 -0.039 0.000 2.469 112 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 112 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 112 G C 1.076 175.933 174.900 -0.073 0.000 1.136 112 G CA 0.651 45.679 45.100 -0.120 0.000 0.759 112 G HN 0.786 nan 8.290 nan 0.000 0.562 113 G N -0.314 108.473 108.800 -0.021 0.000 2.464 113 G HA2 0.390 4.350 3.960 -0.000 0.000 0.231 113 G HA3 0.390 4.350 3.960 -0.000 0.000 0.231 113 G C -0.103 174.764 174.900 -0.056 0.000 1.267 113 G CA 0.585 45.671 45.100 -0.024 0.000 0.863 113 G HN 0.861 nan 8.290 nan 0.000 0.559 114 Q N 0.223 119.993 119.800 -0.049 0.000 2.545 114 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 114 Q C -1.926 174.000 176.000 -0.123 0.000 0.975 114 Q CA -0.938 54.789 55.803 -0.127 0.000 0.876 114 Q CB 1.090 29.708 28.738 -0.199 0.000 1.472 114 Q HN 0.440 nan 8.270 nan 0.000 0.389 115 I N 2.070 122.507 120.570 -0.223 0.000 2.562 115 I HA 0.608 4.778 4.170 -0.000 0.000 0.301 115 I C -1.073 174.832 176.117 -0.353 0.000 1.003 115 I CA -0.800 60.421 61.300 -0.133 0.000 1.127 115 I CB 1.283 39.244 38.000 -0.065 0.000 1.304 115 I HN 0.579 nan 8.210 nan 0.000 0.446 116 F N 3.441 123.374 119.950 -0.028 0.000 2.631 116 F HA 0.569 5.096 4.527 0.000 0.000 0.328 116 F C -0.375 175.415 175.800 -0.016 0.000 1.067 116 F CA -0.781 57.204 58.000 -0.024 0.000 0.969 116 F CB 1.558 40.540 39.000 -0.029 0.000 1.332 116 F HN 0.264 nan 8.300 nan 0.000 0.490 117 C N 2.543 121.968 119.300 0.209 0.000 2.364 117 C HA 0.788 5.248 4.460 -0.000 0.000 0.324 117 C C -0.989 174.069 174.990 0.112 0.000 1.234 117 C CA -0.568 58.521 59.018 0.118 0.000 1.417 117 C CB -0.652 27.128 27.740 0.066 0.000 2.101 117 C HN 0.567 nan 8.230 nan 0.000 0.466 118 I N 6.633 127.251 120.570 0.081 0.000 2.412 118 I HA 0.694 4.864 4.170 -0.000 0.000 0.279 118 I C 0.757 176.905 176.117 0.050 0.000 1.063 118 I CA 0.809 62.140 61.300 0.053 0.000 1.193 118 I CB 0.874 38.891 38.000 0.028 0.000 1.370 118 I HN 0.945 nan 8.210 nan 0.000 0.479 119 G N 2.821 111.646 108.800 0.041 0.000 2.694 119 G HA2 0.412 4.372 3.960 -0.000 0.000 0.246 119 G HA3 0.412 4.372 3.960 -0.000 0.000 0.246 119 G C 0.477 175.386 174.900 0.014 0.000 1.205 119 G CA -0.083 45.036 45.100 0.032 0.000 0.891 119 G HN 0.407 nan 8.290 nan 0.000 0.515 120 G N 0.105 108.903 108.800 -0.003 0.000 3.186 120 G HA2 0.516 4.476 3.960 -0.000 0.000 0.214 120 G HA3 0.516 4.476 3.960 -0.000 0.000 0.214 120 G C 0.537 175.432 174.900 -0.007 0.000 1.222 120 G CA 1.875 46.966 45.100 -0.015 0.000 0.921 120 G HN 1.077 nan 8.290 nan 0.000 0.504 121 A N -0.392 122.430 122.820 0.003 0.000 3.671 121 A HA 0.687 5.007 4.320 -0.000 0.000 0.178 121 A C -0.024 177.567 177.584 0.012 0.000 0.921 121 A CA -0.641 51.399 52.037 0.006 0.000 1.117 121 A CB 0.320 19.325 19.000 0.009 0.000 1.632 121 A HN 0.098 nan 8.150 nan 0.000 0.722 122 I N 1.147 121.728 120.570 0.018 0.000 2.471 122 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 122 I C -0.969 175.167 176.117 0.032 0.000 1.079 122 I CA 0.417 61.731 61.300 0.023 0.000 1.398 122 I CB 0.742 38.758 38.000 0.027 0.000 1.403 122 I HN 0.701 nan 8.210 nan 0.000 0.530 123 Q N 4.251 124.065 119.800 0.023 0.000 2.487 123 Q HA 0.284 4.624 4.340 -0.000 0.000 0.234 123 Q C -0.320 175.683 176.000 0.004 0.000 0.828 123 Q CA -0.703 55.109 55.803 0.016 0.000 0.907 123 Q CB 1.148 29.896 28.738 0.016 0.000 1.462 123 Q HN 0.538 nan 8.270 nan 0.000 0.442 124 T N 2.088 116.638 114.554 -0.007 0.000 4.517 124 T HA -0.117 4.233 4.350 -0.000 0.000 0.332 124 T C -0.759 173.935 174.700 -0.009 0.000 0.770 124 T CA 0.495 62.585 62.100 -0.016 0.000 2.014 124 T CB -1.088 67.777 68.868 -0.006 0.000 1.907 124 T HN 0.741 nan 8.240 nan 0.000 0.987 125 L N 2.045 123.264 121.223 -0.006 0.000 2.990 125 L HA 0.590 4.930 4.340 -0.000 0.000 0.231 125 L C 0.516 177.375 176.870 -0.018 0.000 1.341 125 L CA 0.691 55.527 54.840 -0.006 0.000 1.208 125 L CB 0.050 42.110 42.059 0.002 0.000 1.571 125 L HN 0.507 nan 8.230 nan 0.000 0.453 126 S N 1.134 116.818 115.700 -0.027 0.000 4.025 126 S HA -0.029 4.441 4.470 -0.000 0.000 0.627 126 S C -2.116 172.443 174.600 -0.068 0.000 0.624 126 S CA -0.969 57.204 58.200 -0.044 0.000 1.269 126 S CB -0.495 62.671 63.200 -0.055 0.000 0.680 126 S HN 0.374 nan 8.310 nan 0.000 0.807 127 P HA -0.150 nan 4.420 nan 0.000 0.023 127 P C 0.690 177.867 177.300 -0.204 0.000 0.582 127 P CA 1.008 64.028 63.100 -0.132 0.000 1.020 127 P CB -1.126 30.506 31.700 -0.112 0.000 1.865 128 L N -1.525 119.598 121.223 -0.167 0.000 4.667 128 L HA -0.205 4.135 4.340 -0.000 0.000 0.580 128 L C 0.524 177.270 176.870 -0.207 0.000 0.972 128 L CA 1.050 55.777 54.840 -0.188 0.000 0.460 128 L CB -1.624 40.217 42.059 -0.364 0.000 0.381 128 L HN 0.188 nan 8.230 nan 0.000 1.164 129 I N 1.533 122.040 120.570 -0.106 0.000 2.957 129 I HA 0.825 4.995 4.170 -0.000 0.000 0.310 129 I C -0.104 176.055 176.117 0.070 0.000 1.063 129 I CA -1.291 59.989 61.300 -0.034 0.000 1.033 129 I CB 2.116 40.000 38.000 -0.193 0.000 1.230 129 I HN 0.286 nan 8.210 nan 0.000 0.447 130 V N 3.696 123.741 119.914 0.218 0.000 2.445 130 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 130 V C 0.243 176.606 176.094 0.448 0.000 1.014 130 V CA -0.813 61.664 62.300 0.296 0.000 0.852 130 V CB 1.280 33.286 31.823 0.305 0.000 1.021 130 V HN 0.683 nan 8.190 nan 0.000 0.435 131 K N 2.119 122.666 120.400 0.245 0.000 2.484 131 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 131 K C 0.151 176.787 176.600 0.061 0.000 1.013 131 K CA 0.051 56.445 56.287 0.177 0.000 1.029 131 K CB 0.837 33.367 32.500 0.049 0.000 0.902 131 K HN 0.771 nan 8.250 nan 0.000 0.481 132 C N 6.680 125.795 119.300 -0.308 0.000 2.435 132 C HA 0.332 4.792 4.460 -0.000 0.000 0.375 132 C C -2.048 172.749 174.990 -0.323 0.000 1.281 132 C CA -1.812 56.711 59.018 -0.826 0.000 1.963 132 C CB -0.051 26.587 27.740 -1.837 0.000 2.490 132 C HN 0.545 nan 8.230 nan 0.000 0.557 133 P HA 0.172 nan 4.420 nan 0.000 0.256 133 P C 0.425 177.686 177.300 -0.065 0.000 1.689 133 P CA 0.062 63.131 63.100 -0.053 0.000 1.124 133 P CB 0.114 31.837 31.700 0.038 0.000 1.766 134 L N 1.595 122.760 121.223 -0.097 0.000 2.450 134 L HA -0.159 4.181 4.340 -0.000 0.000 0.224 134 L C 1.869 178.714 176.870 -0.043 0.000 1.149 134 L CA 1.338 56.127 54.840 -0.085 0.000 0.816 134 L CB -0.930 41.073 42.059 -0.093 0.000 0.932 134 L HN 0.167 nan 8.230 nan 0.000 0.449 135 E N -0.409 119.778 120.200 -0.021 0.000 2.268 135 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 135 E C 1.724 178.327 176.600 0.004 0.000 0.995 135 E CA 0.954 57.350 56.400 -0.005 0.000 0.836 135 E CB -0.170 29.534 29.700 0.008 0.000 0.763 135 E HN 0.373 nan 8.360 nan 0.000 0.491 136 M N 0.088 119.696 119.600 0.014 0.000 2.475 136 M HA 0.261 4.741 4.480 -0.000 0.000 0.261 136 M C -0.365 175.950 176.300 0.025 0.000 1.177 136 M CA 0.133 55.451 55.300 0.031 0.000 0.979 136 M CB 0.191 32.834 32.600 0.070 0.000 1.482 136 M HN 0.071 nan 8.290 nan 0.000 0.484 137 M N -2.859 116.740 119.600 -0.001 0.000 3.517 137 M HA 0.491 4.971 4.480 -0.000 0.000 0.293 137 M C -1.161 175.113 176.300 -0.043 0.000 1.404 137 M CA -1.150 54.146 55.300 -0.007 0.000 0.837 137 M CB 0.938 33.539 32.600 0.002 0.000 1.756 137 M HN -0.334 nan 8.290 nan 0.000 0.474 138 Q N 2.039 121.802 119.800 -0.062 0.000 2.349 138 Q HA 0.448 4.788 4.340 -0.000 0.000 0.254 138 Q C -2.308 173.600 176.000 -0.154 0.000 0.980 138 Q CA -1.863 53.854 55.803 -0.143 0.000 0.924 138 Q CB 1.112 29.736 28.738 -0.190 0.000 1.209 138 Q HN 0.319 nan 8.270 nan 0.000 0.445 139 P HA -0.017 nan 4.420 nan 0.000 0.227 139 P C -0.509 176.706 177.300 -0.141 0.000 1.161 139 P CA 0.496 63.523 63.100 -0.123 0.000 0.788 139 P CB 0.365 32.010 31.700 -0.092 0.000 0.822 140 R N 0.632 120.990 120.500 -0.236 0.000 2.484 140 R HA 0.119 4.459 4.340 -0.000 0.000 0.293 140 R C 0.903 177.111 176.300 -0.153 0.000 1.023 140 R CA 0.176 56.136 56.100 -0.234 0.000 1.037 140 R CB 0.543 30.551 30.300 -0.487 0.000 0.951 140 R HN 0.038 nan 8.270 nan 0.000 0.418 141 V N -0.821 119.066 119.914 -0.045 0.000 3.432 141 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 141 V C 0.276 176.395 176.094 0.041 0.000 1.464 141 V CA 0.146 62.445 62.300 -0.003 0.000 1.046 141 V CB 0.008 31.806 31.823 -0.042 0.000 0.887 141 V HN 0.587 nan 8.190 nan 0.000 0.441 142 K N 0.406 120.850 120.400 0.074 0.000 2.571 142 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 142 K C -2.046 174.633 176.600 0.132 0.000 0.956 142 K CA -0.123 56.207 56.287 0.071 0.000 0.822 142 K CB 2.606 35.110 32.500 0.006 0.000 1.286 142 K HN 0.349 nan 8.250 nan 0.000 0.439 143 D N -0.520 119.969 120.400 0.149 0.000 2.825 143 D HA 0.271 4.911 4.640 -0.000 0.000 0.327 143 D C 0.351 176.683 176.300 0.054 0.000 1.277 143 D CA -0.341 53.786 54.000 0.211 0.000 0.950 143 D CB 1.701 42.770 40.800 0.450 0.000 1.438 143 D HN 0.219 nan 8.370 nan 0.000 0.526 144 S N -0.778 114.984 115.700 0.102 0.000 2.507 144 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 144 S C 0.876 175.454 174.600 -0.036 0.000 0.988 144 S CA 0.446 58.663 58.200 0.029 0.000 0.944 144 S CB -0.486 62.773 63.200 0.098 0.000 0.762 144 S HN 0.346 nan 8.310 nan 0.000 0.526 145 I N -1.799 118.712 120.570 -0.098 0.000 3.354 145 I HA 0.616 4.786 4.170 -0.000 0.000 0.316 145 I C -1.140 174.822 176.117 -0.258 0.000 1.182 145 I CA -1.310 59.869 61.300 -0.203 0.000 0.942 145 I CB 1.712 39.530 38.000 -0.302 0.000 1.299 145 I HN -0.278 nan 8.210 nan 0.000 0.473 146 Q N 1.490 121.149 119.800 -0.235 0.000 2.340 146 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 146 Q C -2.016 173.881 176.000 -0.172 0.000 0.964 146 Q CA -0.199 55.525 55.803 -0.132 0.000 0.900 146 Q CB 0.861 29.565 28.738 -0.056 0.000 1.228 146 Q HN 0.509 nan 8.270 nan 0.000 0.449 147 Y N 3.043 123.353 120.300 0.017 0.000 2.354 147 Y HA 0.256 4.806 4.550 -0.000 0.000 0.322 147 Y C 0.616 176.527 175.900 0.019 0.000 1.253 147 Y CA -0.627 57.485 58.100 0.020 0.000 1.272 147 Y CB 1.022 39.496 38.460 0.022 0.000 1.255 147 Y HN 0.590 nan 8.280 nan 0.000 0.500 148 L N -0.697 120.641 121.223 0.192 0.000 2.701 148 L HA 0.238 4.578 4.340 -0.000 0.000 0.238 148 L C 0.169 177.100 176.870 0.103 0.000 1.106 148 L CA -0.008 54.901 54.840 0.115 0.000 0.898 148 L CB -0.018 42.087 42.059 0.077 0.000 1.188 148 L HN 0.503 nan 8.230 nan 0.000 0.508 149 D N -0.396 120.072 120.400 0.113 0.000 2.615 149 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 149 D C 0.761 177.089 176.300 0.047 0.000 1.233 149 D CA -0.113 53.931 54.000 0.074 0.000 0.829 149 D CB 0.017 40.855 40.800 0.062 0.000 1.024 149 D HN 0.158 nan 8.370 nan 0.000 0.490 150 S N 0.219 115.951 115.700 0.054 0.000 2.617 150 S HA 0.412 4.882 4.470 -0.000 0.000 0.259 150 S C -2.521 172.109 174.600 0.051 0.000 1.301 150 S CA -0.993 57.221 58.200 0.022 0.000 0.984 150 S CB 0.795 64.015 63.200 0.034 0.000 0.954 150 S HN -0.110 nan 8.310 nan 0.000 0.572 151 P HA 0.311 nan 4.420 nan 0.000 0.271 151 P C -1.036 176.390 177.300 0.211 0.000 1.216 151 P CA -0.163 63.006 63.100 0.115 0.000 0.771 151 P CB 0.403 32.109 31.700 0.010 0.000 0.864 152 K N 2.967 123.537 120.400 0.284 0.000 2.371 152 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 152 K C -1.534 175.218 176.600 0.255 0.000 0.934 152 K CA -0.842 55.578 56.287 0.221 0.000 0.798 152 K CB 1.374 33.952 32.500 0.131 0.000 1.204 152 K HN 0.384 nan 8.250 nan 0.000 0.427 153 L N 5.402 126.655 121.223 0.049 0.000 2.341 153 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 153 L C -1.631 175.106 176.870 -0.222 0.000 1.005 153 L CA -1.065 53.581 54.840 -0.323 0.000 0.818 153 L CB 1.382 43.085 42.059 -0.593 0.000 1.259 153 L HN 0.602 nan 8.230 nan 0.000 0.418 154 L N 5.752 126.827 121.223 -0.247 0.000 2.317 154 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 154 L C -0.236 176.538 176.870 -0.160 0.000 1.024 154 L CA -0.216 54.538 54.840 -0.144 0.000 0.810 154 L CB 1.646 43.655 42.059 -0.085 0.000 1.240 154 L HN 0.414 nan 8.230 nan 0.000 0.427 155 I N 1.513 122.021 120.570 -0.103 0.000 2.569 155 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 155 I C -0.555 175.535 176.117 -0.045 0.000 1.088 155 I CA -0.455 60.794 61.300 -0.085 0.000 1.047 155 I CB 2.262 40.209 38.000 -0.088 0.000 1.237 155 I HN 0.539 nan 8.210 nan 0.000 0.421 156 S N 7.390 123.073 115.700 -0.028 0.000 2.605 156 S HA 0.716 5.186 4.470 -0.000 0.000 0.308 156 S C -1.035 173.565 174.600 0.000 0.000 1.113 156 S CA -0.562 57.632 58.200 -0.011 0.000 1.049 156 S CB 0.883 64.079 63.200 -0.006 0.000 1.001 156 S HN 0.387 nan 8.310 nan 0.000 0.480 157 I N 3.745 124.316 120.570 0.002 0.000 2.530 157 I HA 0.496 4.666 4.170 -0.000 0.000 0.297 157 I C -0.052 176.072 176.117 0.013 0.000 1.011 157 I CA -0.524 60.781 61.300 0.009 0.000 1.107 157 I CB 1.589 39.593 38.000 0.007 0.000 1.285 157 I HN 0.619 nan 8.210 nan 0.000 0.436 158 T N 4.736 119.301 114.554 0.020 0.000 2.949 158 T HA 0.740 5.090 4.350 -0.000 0.000 0.300 158 T C -0.143 174.574 174.700 0.028 0.000 0.988 158 T CA -0.459 61.653 62.100 0.021 0.000 0.993 158 T CB 1.839 70.720 68.868 0.022 0.000 0.984 158 T HN 0.753 nan 8.240 nan 0.000 0.442 159 A N 2.621 125.456 122.820 0.024 0.000 2.313 159 A HA 0.820 5.140 4.320 -0.000 0.000 0.323 159 A C -0.069 177.540 177.584 0.042 0.000 1.133 159 A CA -0.775 51.280 52.037 0.031 0.000 0.847 159 A CB 0.753 19.758 19.000 0.008 0.000 1.308 159 A HN 0.591 nan 8.150 nan 0.000 0.475 160 Q N 0.252 120.093 119.800 0.069 0.000 2.315 160 Q HA 0.191 4.531 4.340 -0.000 0.000 0.289 160 Q C -1.798 174.237 176.000 0.058 0.000 1.044 160 Q CA -0.804 55.060 55.803 0.102 0.000 0.920 160 Q CB 0.521 29.397 28.738 0.230 0.000 1.214 160 Q HN 0.426 nan 8.270 nan 0.000 0.392 161 P HA -0.108 nan 4.420 nan 0.000 0.214 161 P C -0.340 176.980 177.300 0.033 0.000 1.163 161 P CA 1.337 64.459 63.100 0.035 0.000 0.883 161 P CB 0.007 31.729 31.700 0.036 0.000 0.788 162 T N -1.275 113.317 114.554 0.063 0.000 3.781 162 T HA 0.590 4.940 4.350 -0.000 0.000 0.286 162 T C 0.531 175.262 174.700 0.052 0.000 1.277 162 T CA -0.678 61.464 62.100 0.070 0.000 1.136 162 T CB -0.768 68.168 68.868 0.114 0.000 1.202 162 T HN 0.165 nan 8.240 nan 0.000 0.884 163 A N 5.002 127.789 122.820 -0.055 0.000 2.583 163 A HA 0.400 4.720 4.320 -0.000 0.000 0.231 163 A C -1.291 175.962 177.584 -0.551 0.000 1.065 163 A CA -0.916 50.997 52.037 -0.206 0.000 0.760 163 A CB -0.277 18.637 19.000 -0.144 0.000 1.001 163 A HN 0.610 nan 8.150 nan 0.000 0.509 164 P HA 0.271 nan 4.420 nan 0.000 0.278 164 P C -2.070 174.918 177.300 -0.521 0.000 1.266 164 P CA -1.298 61.009 63.100 -1.322 0.000 0.807 164 P CB 0.334 31.406 31.700 -1.046 0.000 1.094 165 P HA 0.022 nan 4.420 nan 0.000 0.215 165 P C 0.459 177.701 177.300 -0.096 0.000 1.157 165 P CA 1.254 64.271 63.100 -0.139 0.000 0.856 165 P CB 0.038 31.708 31.700 -0.050 0.000 0.786 166 A N -0.680 122.099 122.820 -0.070 0.000 2.389 166 A HA 0.562 4.882 4.320 -0.000 0.000 0.293 166 A C -0.086 177.493 177.584 -0.007 0.000 1.186 166 A CA -0.455 51.568 52.037 -0.024 0.000 0.828 166 A CB 0.574 19.581 19.000 0.012 0.000 1.369 166 A HN -0.033 nan 8.150 nan 0.000 0.446 167 S N -0.409 115.319 115.700 0.047 0.000 2.549 167 S HA 0.181 4.651 4.470 -0.000 0.000 0.286 167 S C 1.290 175.937 174.600 0.078 0.000 1.314 167 S CA 0.511 58.763 58.200 0.086 0.000 1.062 167 S CB 0.746 64.069 63.200 0.204 0.000 0.865 167 S HN 0.732 nan 8.310 nan 0.000 0.498 168 T N 1.938 116.529 114.554 0.062 0.000 3.043 168 T HA 0.101 4.451 4.350 -0.000 0.000 0.263 168 T C 0.484 175.216 174.700 0.053 0.000 1.094 168 T CA 0.925 63.066 62.100 0.069 0.000 1.127 168 T CB -0.440 68.471 68.868 0.072 0.000 0.905 168 T HN 0.893 nan 8.240 nan 0.000 0.490 169 C N -0.147 119.174 119.300 0.035 0.000 3.303 169 C HA 0.651 5.111 4.460 -0.000 0.000 0.340 169 C C -1.320 173.632 174.990 -0.064 0.000 1.274 169 C CA -2.055 56.961 59.018 -0.003 0.000 1.234 169 C CB 0.436 28.160 27.740 -0.027 0.000 1.532 169 C HN 0.234 nan 8.230 nan 0.000 0.483 170 I N 1.736 122.241 120.570 -0.107 0.000 2.441 170 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 170 I C -0.474 175.551 176.117 -0.153 0.000 0.994 170 I CA -0.677 60.456 61.300 -0.280 0.000 1.144 170 I CB 1.589 39.378 38.000 -0.351 0.000 1.314 170 I HN 0.581 nan 8.210 nan 0.000 0.445 171 I N 5.192 125.635 120.570 -0.213 0.000 2.355 171 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 171 I C 0.374 176.443 176.117 -0.080 0.000 0.999 171 I CA -0.263 60.961 61.300 -0.126 0.000 1.163 171 I CB 1.832 39.756 38.000 -0.127 0.000 1.316 171 I HN 0.649 nan 8.210 nan 0.000 0.454 172 T N 3.385 117.943 114.554 0.006 0.000 2.927 172 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 172 T C -0.580 174.133 174.700 0.023 0.000 1.040 172 T CA -0.782 61.342 62.100 0.040 0.000 1.010 172 T CB 2.295 71.242 68.868 0.131 0.000 1.177 172 T HN 0.431 nan 8.240 nan 0.000 0.546 173 V N 0.033 119.945 119.914 -0.003 0.000 2.711 173 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 173 V C -0.920 174.993 176.094 -0.302 0.000 1.097 173 V CA -0.357 61.903 62.300 -0.065 0.000 0.906 173 V CB 1.557 33.459 31.823 0.131 0.000 1.015 173 V HN 1.256 nan 8.190 nan 0.000 0.427 174 S N 3.748 118.918 115.700 -0.883 0.000 2.806 174 S HA 1.097 5.567 4.470 -0.000 0.000 0.315 174 S C 0.227 173.748 174.600 -1.799 0.000 1.127 174 S CA -0.339 57.019 58.200 -1.404 0.000 0.918 174 S CB 1.646 64.186 63.200 -1.100 0.000 1.240 174 S HN 2.144 nan 8.310 nan 0.000 0.552 175 G N 0.006 107.711 108.800 -1.825 0.000 2.343 175 G HA2 0.441 4.401 3.960 -0.000 0.000 0.289 175 G HA3 0.441 4.401 3.960 -0.000 0.000 0.289 175 G C -1.142 173.437 174.900 -0.536 0.000 1.295 175 G CA -0.032 44.471 45.100 -0.994 0.000 0.869 175 G HN 1.224 nan 8.290 nan 0.000 0.522 176 T N -1.687 112.836 114.554 -0.051 0.000 2.909 176 T HA 0.759 5.109 4.350 -0.000 0.000 0.299 176 T C -0.644 174.136 174.700 0.134 0.000 1.073 176 T CA -0.688 61.470 62.100 0.097 0.000 0.999 176 T CB 1.733 70.624 68.868 0.037 0.000 1.098 176 T HN 0.708 nan 8.240 nan 0.000 0.477 177 L N 1.869 123.156 121.223 0.105 0.000 2.334 177 L HA 0.712 5.052 4.340 -0.000 0.000 0.272 177 L C 0.280 177.130 176.870 -0.034 0.000 1.020 177 L CA -0.986 53.857 54.840 0.006 0.000 0.812 177 L CB 2.180 44.195 42.059 -0.072 0.000 1.264 177 L HN 0.794 nan 8.230 nan 0.000 0.439 178 S N 3.631 119.307 115.700 -0.040 0.000 2.399 178 S HA 0.536 5.006 4.470 -0.000 0.000 0.215 178 S C -0.390 174.199 174.600 -0.018 0.000 1.456 178 S CA -0.796 57.393 58.200 -0.019 0.000 1.199 178 S CB 0.065 63.280 63.200 0.025 0.000 1.063 178 S HN 0.447 nan 8.310 nan 0.000 0.476 179 M N 3.252 122.773 119.600 -0.132 0.000 2.444 179 M HA 0.668 5.148 4.480 -0.000 0.000 0.319 179 M C -0.212 176.131 176.300 0.072 0.000 1.183 179 M CA -0.708 54.477 55.300 -0.191 0.000 1.032 179 M CB 1.043 33.223 32.600 -0.700 0.000 1.569 179 M HN 0.762 nan 8.290 nan 0.000 0.468 180 H N -2.613 116.645 119.070 0.314 0.000 2.967 180 H HA 0.545 5.101 4.556 -0.000 0.000 0.318 180 H C -1.210 174.533 175.328 0.692 0.000 1.375 180 H CA -0.976 55.402 56.048 0.549 0.000 1.132 180 H CB 0.833 30.896 29.762 0.501 0.000 1.848 180 H HN 0.800 nan 8.280 nan 0.000 0.524 181 S N 1.448 117.774 115.700 1.043 0.000 3.393 181 S HA -0.095 4.375 4.470 -0.000 0.000 0.655 181 S C -2.777 172.005 174.600 0.304 0.000 0.634 181 S CA 0.002 58.563 58.200 0.602 0.000 1.428 181 S CB -0.965 62.583 63.200 0.580 0.000 0.998 181 S HN 0.782 nan 8.310 nan 0.000 0.915 182 P HA 0.263 nan 4.420 nan 0.000 0.267 182 P C -0.337 176.954 177.300 -0.014 0.000 1.205 182 P CA -0.550 62.530 63.100 -0.034 0.000 0.765 182 P CB 0.451 32.147 31.700 -0.007 0.000 0.828 183 L N 5.451 126.650 121.223 -0.040 0.000 2.260 183 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 183 L C -0.665 176.229 176.870 0.040 0.000 1.057 183 L CA -0.495 54.344 54.840 -0.002 0.000 0.811 183 L CB -0.273 41.780 42.059 -0.009 0.000 1.184 183 L HN 0.149 nan 8.230 nan 0.000 0.429 184 I N 5.655 126.241 120.570 0.026 0.000 2.494 184 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 184 I C 0.810 176.959 176.117 0.052 0.000 1.106 184 I CA 0.749 62.070 61.300 0.035 0.000 1.369 184 I CB 0.069 38.078 38.000 0.016 0.000 1.410 184 I HN 0.734 nan 8.210 nan 0.000 0.523 185 T N 2.804 117.417 114.554 0.099 0.000 2.618 185 T HA 0.215 4.565 4.350 -0.000 0.000 0.293 185 T C -1.322 173.452 174.700 0.123 0.000 1.093 185 T CA -0.648 61.511 62.100 0.099 0.000 1.061 185 T CB 1.328 70.251 68.868 0.091 0.000 1.498 185 T HN 0.546 nan 8.240 nan 0.000 0.494 186 D N 1.255 121.724 120.400 0.115 0.000 2.348 186 D HA 0.200 4.840 4.640 -0.000 0.000 0.259 186 D C 1.343 177.758 176.300 0.191 0.000 1.296 186 D CA 0.157 54.220 54.000 0.105 0.000 0.931 186 D CB 0.725 41.566 40.800 0.068 0.000 1.067 186 D HN 0.546 nan 8.370 nan 0.000 0.503 187 T N 0.463 115.091 114.554 0.123 0.000 3.055 187 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 187 T C 1.968 176.703 174.700 0.059 0.000 1.111 187 T CA 0.695 62.827 62.100 0.054 0.000 1.118 187 T CB -0.121 68.676 68.868 -0.118 0.000 0.909 187 T HN 0.365 nan 8.240 nan 0.000 0.501 188 S N 2.240 117.975 115.700 0.059 0.000 2.407 188 S HA -0.202 4.268 4.470 -0.000 0.000 0.244 188 S C 1.051 175.687 174.600 0.059 0.000 1.077 188 S CA 1.979 60.206 58.200 0.044 0.000 1.159 188 S CB -0.817 62.407 63.200 0.040 0.000 1.045 188 S HN 0.904 nan 8.310 nan 0.000 0.438 189 T N 0.000 114.612 114.554 0.097 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.161 62.100 0.102 0.000 1.349 189 T CB 0.000 68.903 68.868 0.059 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658