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 2een_1_B DATA FIRST_RESID 3 DATA SEQUENCE EVELKGYAND EIFEKVRETF EFMRKEIHED IYYQHPCRDF SKTDEALRIR DATA SEQUENCE IKRFNGHNEV FLTYKGPXXX XXXXXXLEIE VEIQEDVDKY FELLDRLGFK DATA SEQUENCE EVLKVVKTRE KYYVEKGVTI TLDEVEGLGK FIEIETLVXX XXXXXXAVEK DATA SEQUENCE LEKILRELGV EKFERRSYLE LLLEKRTELN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.579 176.600 -0.036 0.000 1.382 3 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 3 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 4 V N 3.910 123.803 119.914 -0.034 0.000 2.385 4 V HA 0.389 4.509 4.120 -0.001 0.000 0.269 4 V C 0.163 176.238 176.094 -0.032 0.000 1.043 4 V CA -0.006 62.274 62.300 -0.032 0.000 0.906 4 V CB 1.192 32.998 31.823 -0.029 0.000 0.995 4 V HN 0.585 nan 8.190 nan 0.000 0.467 5 E N 4.942 125.124 120.200 -0.030 0.000 2.293 5 E HA 0.746 5.096 4.350 -0.001 0.000 0.270 5 E C -1.749 174.848 176.600 -0.004 0.000 0.879 5 E CA -0.701 55.684 56.400 -0.026 0.000 0.756 5 E CB 2.092 31.765 29.700 -0.044 0.000 1.208 5 E HN 0.586 nan 8.360 nan 0.000 0.428 6 L N 2.739 123.979 121.223 0.028 0.000 2.371 6 L HA 0.614 4.954 4.340 -0.001 0.000 0.262 6 L C -0.693 176.230 176.870 0.088 0.000 1.006 6 L CA -0.938 53.964 54.840 0.102 0.000 0.818 6 L CB 2.298 44.480 42.059 0.205 0.000 1.354 6 L HN 0.466 nan 8.230 nan 0.000 0.415 7 K N 0.399 120.866 120.400 0.111 0.000 2.464 7 K HA 0.799 5.119 4.320 -0.001 0.000 0.253 7 K C -1.082 175.489 176.600 -0.048 0.000 0.933 7 K CA -0.476 55.820 56.287 0.014 0.000 0.801 7 K CB 2.505 34.956 32.500 -0.082 0.000 1.271 7 K HN 0.746 nan 8.250 nan 0.000 0.430 8 G N 1.777 110.493 108.800 -0.138 0.000 2.660 8 G HA2 0.381 4.341 3.960 -0.001 0.000 0.294 8 G HA3 0.381 4.341 3.960 -0.001 0.000 0.294 8 G C -1.783 173.037 174.900 -0.133 0.000 1.369 8 G CA -0.632 44.288 45.100 -0.300 0.000 0.912 8 G HN 0.439 nan 8.290 nan 0.000 0.479 9 Y N 0.374 120.618 120.300 -0.093 0.000 2.425 9 Y HA 0.437 4.986 4.550 -0.001 0.000 0.331 9 Y C 1.022 176.786 175.900 -0.226 0.000 1.157 9 Y CA 1.118 59.075 58.100 -0.239 0.000 1.372 9 Y CB 1.269 39.595 38.460 -0.222 0.000 1.253 9 Y HN 0.729 nan 8.280 nan 0.000 0.536 10 A N 2.978 125.697 122.820 -0.168 0.000 2.464 10 A HA 0.859 5.179 4.320 -0.001 0.000 0.268 10 A C -0.848 176.558 177.584 -0.297 0.000 1.244 10 A CA -0.578 51.373 52.037 -0.144 0.000 0.871 10 A CB 1.508 20.527 19.000 0.032 0.000 1.400 10 A HN 0.857 nan 8.150 nan 0.000 0.455 11 N N -2.194 116.274 118.700 -0.387 0.000 3.308 11 N HA 0.215 4.955 4.740 -0.001 0.000 0.276 11 N C -0.549 174.670 175.510 -0.484 0.000 1.533 11 N CA -0.317 52.483 53.050 -0.416 0.000 0.878 11 N CB 0.129 38.482 38.487 -0.224 0.000 1.566 11 N HN 0.247 nan 8.380 nan 0.000 0.546 12 D N -0.064 120.139 120.400 -0.330 0.000 2.123 12 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 12 D C 1.049 177.313 176.300 -0.061 0.000 0.992 12 D CA 1.470 55.356 54.000 -0.190 0.000 0.833 12 D CB 0.103 40.837 40.800 -0.109 0.000 0.954 12 D HN 0.741 nan 8.370 nan 0.000 0.455 13 E N 0.511 120.672 120.200 -0.066 0.000 2.051 13 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 13 E C 2.414 179.024 176.600 0.017 0.000 0.991 13 E CA 0.631 57.018 56.400 -0.022 0.000 0.799 13 E CB -0.041 29.639 29.700 -0.033 0.000 0.748 13 E HN 0.231 nan 8.360 nan 0.000 0.449 14 I N 0.350 120.931 120.570 0.019 0.000 2.226 14 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 14 I C 2.134 178.374 176.117 0.206 0.000 1.100 14 I CA 0.766 62.118 61.300 0.086 0.000 1.374 14 I CB -0.315 37.732 38.000 0.078 0.000 1.057 14 I HN 0.148 nan 8.210 nan 0.000 0.413 15 F N 1.353 121.275 119.950 -0.047 0.000 2.095 15 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 15 F C 2.634 178.386 175.800 -0.080 0.000 1.104 15 F CA 1.742 59.709 58.000 -0.055 0.000 1.232 15 F CB -1.004 37.981 39.000 -0.025 0.000 0.987 15 F HN 0.098 nan 8.300 nan 0.000 0.475 16 E N 0.707 120.998 120.200 0.151 0.000 2.051 16 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 16 E C 2.070 178.664 176.600 -0.010 0.000 0.991 16 E CA 1.642 58.072 56.400 0.048 0.000 0.799 16 E CB -0.236 29.483 29.700 0.033 0.000 0.748 16 E HN 0.271 nan 8.360 nan 0.000 0.449 17 K N -0.408 119.988 120.400 -0.005 0.000 2.063 17 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 17 K C 2.148 178.692 176.600 -0.093 0.000 1.048 17 K CA 1.404 57.664 56.287 -0.044 0.000 0.928 17 K CB -0.204 32.285 32.500 -0.018 0.000 0.713 17 K HN 0.036 nan 8.250 nan 0.000 0.442 18 V N 1.589 121.456 119.914 -0.079 0.000 2.295 18 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 18 V C 2.193 178.108 176.094 -0.299 0.000 1.049 18 V CA 1.686 63.907 62.300 -0.131 0.000 1.024 18 V CB -0.469 31.198 31.823 -0.260 0.000 0.648 18 V HN 0.302 nan 8.190 nan 0.000 0.447 19 R N 0.016 120.327 120.500 -0.314 0.000 2.120 19 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 19 R C 2.106 178.396 176.300 -0.016 0.000 1.123 19 R CA 1.563 57.580 56.100 -0.139 0.000 0.975 19 R CB -0.271 30.018 30.300 -0.019 0.000 0.866 19 R HN 0.658 nan 8.270 nan 0.000 0.446 20 E N -0.477 119.680 120.200 -0.073 0.000 2.230 20 E HA -0.028 4.321 4.350 -0.001 0.000 0.192 20 E C 1.371 177.891 176.600 -0.133 0.000 0.987 20 E CA 1.067 57.426 56.400 -0.069 0.000 0.841 20 E CB 0.252 29.910 29.700 -0.070 0.000 0.783 20 E HN 0.249 nan 8.360 nan 0.000 0.481 21 T N 0.200 114.591 114.554 -0.272 0.000 3.010 21 T HA 0.098 4.447 4.350 -0.001 0.000 0.252 21 T C 0.182 174.493 174.700 -0.648 0.000 1.047 21 T CA 0.531 62.293 62.100 -0.564 0.000 1.140 21 T CB 0.097 68.387 68.868 -0.963 0.000 0.885 21 T HN -0.086 nan 8.240 nan 0.000 0.464 22 F N 1.030 121.012 119.950 0.054 0.000 2.594 22 F HA 0.499 5.026 4.527 -0.001 0.000 0.335 22 F C 0.357 176.333 175.800 0.294 0.000 1.058 22 F CA -2.038 56.050 58.000 0.147 0.000 0.981 22 F CB 0.915 39.989 39.000 0.124 0.000 1.289 22 F HN -0.169 nan 8.300 nan 0.000 0.490 23 E N 1.444 121.959 120.200 0.525 0.000 2.223 23 E HA 0.126 4.475 4.350 -0.001 0.000 0.282 23 E C -1.000 175.821 176.600 0.369 0.000 1.046 23 E CA -0.524 56.114 56.400 0.397 0.000 0.857 23 E CB 0.499 30.378 29.700 0.299 0.000 1.055 23 E HN 0.451 nan 8.360 nan 0.000 0.409 24 F N 5.231 125.259 119.950 0.129 0.000 2.572 24 F HA 0.006 4.533 4.527 -0.001 0.000 0.370 24 F C 0.590 176.262 175.800 -0.212 0.000 1.103 24 F CA 0.645 58.482 58.000 -0.272 0.000 1.286 24 F CB 0.510 39.405 39.000 -0.175 0.000 1.105 24 F HN 0.622 nan 8.300 nan 0.000 0.583 25 M N 3.764 122.695 119.600 -1.114 0.000 2.925 25 M HA 0.259 4.738 4.480 -0.001 0.000 0.249 25 M C 0.201 175.841 176.300 -1.099 0.000 1.439 25 M CA 0.371 55.186 55.300 -0.809 0.000 1.217 25 M CB 0.571 32.889 32.600 -0.469 0.000 1.245 25 M HN 0.573 nan 8.290 nan 0.000 0.552 26 R N 0.224 119.853 120.500 -1.453 0.000 2.739 26 R HA 0.314 4.653 4.340 -0.001 0.000 0.266 26 R C -1.919 174.098 176.300 -0.471 0.000 1.044 26 R CA -0.597 54.970 56.100 -0.888 0.000 0.885 26 R CB 2.023 32.008 30.300 -0.525 0.000 1.260 26 R HN -0.079 nan 8.270 nan 0.000 0.477 27 K N 2.118 122.544 120.400 0.042 0.000 2.270 27 K HA 0.410 4.729 4.320 -0.001 0.000 0.255 27 K C -1.339 175.312 176.600 0.086 0.000 0.936 27 K CA -0.456 55.926 56.287 0.158 0.000 0.809 27 K CB 1.482 34.159 32.500 0.294 0.000 1.131 27 K HN 0.565 nan 8.250 nan 0.000 0.427 28 E N 3.886 124.106 120.200 0.033 0.000 2.383 28 E HA 0.398 4.748 4.350 -0.001 0.000 0.275 28 E C -0.893 175.732 176.600 0.043 0.000 0.918 28 E CA -0.886 55.574 56.400 0.101 0.000 0.764 28 E CB 2.139 31.911 29.700 0.120 0.000 1.252 28 E HN 0.388 nan 8.360 nan 0.000 0.449 29 I N 1.617 122.278 120.570 0.153 0.000 2.404 29 I HA 0.346 4.516 4.170 -0.001 0.000 0.293 29 I C -0.458 175.832 176.117 0.288 0.000 0.992 29 I CA -0.572 60.800 61.300 0.119 0.000 1.149 29 I CB 1.242 39.304 38.000 0.103 0.000 1.315 29 I HN 0.400 nan 8.210 nan 0.000 0.446 30 H N 4.198 123.309 119.070 0.068 0.000 2.572 30 H HA 0.414 4.970 4.556 -0.001 0.000 0.359 30 H C -1.087 174.277 175.328 0.061 0.000 1.134 30 H CA -0.848 55.242 56.048 0.070 0.000 1.187 30 H CB 2.702 32.504 29.762 0.067 0.000 1.597 30 H HN 0.514 nan 8.280 nan 0.000 0.524 31 E N 2.743 123.047 120.200 0.174 0.000 2.216 31 E HA 0.145 4.495 4.350 -0.001 0.000 0.260 31 E C -1.476 175.167 176.600 0.072 0.000 0.880 31 E CA -0.888 55.579 56.400 0.112 0.000 0.765 31 E CB 0.991 30.742 29.700 0.085 0.000 1.174 31 E HN 0.498 nan 8.360 nan 0.000 0.417 32 D N 4.905 125.339 120.400 0.057 0.000 2.303 32 D HA 0.327 4.966 4.640 -0.001 0.000 0.236 32 D C -0.358 175.871 176.300 -0.118 0.000 1.068 32 D CA -0.248 53.705 54.000 -0.077 0.000 0.830 32 D CB 1.295 42.036 40.800 -0.098 0.000 1.109 32 D HN 0.448 nan 8.370 nan 0.000 0.496 33 I N 3.058 123.529 120.570 -0.164 0.000 2.307 33 I HA 0.177 4.346 4.170 -0.001 0.000 0.289 33 I C -0.441 175.443 176.117 -0.388 0.000 1.021 33 I CA -0.695 60.490 61.300 -0.191 0.000 1.224 33 I CB 0.428 38.387 38.000 -0.069 0.000 1.376 33 I HN 0.150 nan 8.210 nan 0.000 0.470 34 Y N 5.544 125.727 120.300 -0.196 0.000 2.334 34 Y HA 0.459 5.009 4.550 -0.001 0.000 0.328 34 Y C -0.383 175.360 175.900 -0.261 0.000 1.130 34 Y CA -0.108 57.938 58.100 -0.088 0.000 1.163 34 Y CB 0.994 39.470 38.460 0.026 0.000 1.207 34 Y HN 0.344 nan 8.280 nan 0.000 0.471 35 Y N 0.650 121.196 120.300 0.411 0.000 2.509 35 Y HA 0.432 4.982 4.550 -0.001 0.000 0.341 35 Y C -0.211 175.947 175.900 0.430 0.000 1.038 35 Y CA -1.202 57.129 58.100 0.386 0.000 1.089 35 Y CB 1.725 40.427 38.460 0.404 0.000 1.241 35 Y HN 0.417 nan 8.280 nan 0.000 0.468 36 Q N 1.570 121.616 119.800 0.409 0.000 2.235 36 Q HA 0.216 4.556 4.340 -0.001 0.000 0.256 36 Q C -0.927 175.025 176.000 -0.080 0.000 0.951 36 Q CA -0.584 55.304 55.803 0.142 0.000 0.890 36 Q CB 0.782 29.562 28.738 0.071 0.000 1.279 36 Q HN 0.700 nan 8.270 nan 0.000 0.444 37 H N 4.889 123.520 119.070 -0.732 0.000 2.707 37 H HA 0.129 4.685 4.556 -0.001 0.000 0.359 37 H C -1.661 173.268 175.328 -0.665 0.000 1.113 37 H CA -1.488 53.996 56.048 -0.940 0.000 1.422 37 H CB 1.312 30.316 29.762 -1.262 0.000 1.443 37 H HN 0.608 nan 8.280 nan 0.000 0.591 38 P HA -0.136 nan 4.420 nan 0.000 0.219 38 P C 0.996 178.178 177.300 -0.196 0.000 1.146 38 P CA 1.662 64.439 63.100 -0.538 0.000 0.808 38 P CB 0.187 31.496 31.700 -0.650 0.000 0.779 39 C N -5.190 114.128 119.300 0.030 0.000 4.272 39 C HA 0.385 4.845 4.460 -0.001 0.000 0.504 39 C C 1.020 176.019 174.990 0.015 0.000 1.555 39 C CA -0.659 58.377 59.018 0.029 0.000 2.276 39 C CB 0.137 27.890 27.740 0.022 0.000 3.414 39 C HN -0.098 nan 8.230 nan 0.000 0.636 40 R N 2.521 123.015 120.500 -0.011 0.000 2.357 40 R HA 0.369 4.708 4.340 -0.001 0.000 0.296 40 R C -1.095 175.143 176.300 -0.104 0.000 1.052 40 R CA 0.016 56.021 56.100 -0.158 0.000 0.988 40 R CB 0.708 30.761 30.300 -0.413 0.000 1.025 40 R HN 0.350 nan 8.270 nan 0.000 0.469 41 D N 3.496 123.893 120.400 -0.004 0.000 2.393 41 D HA 0.009 4.648 4.640 -0.001 0.000 0.232 41 D C 0.683 177.090 176.300 0.179 0.000 1.192 41 D CA -0.312 53.714 54.000 0.043 0.000 0.882 41 D CB 0.321 41.147 40.800 0.044 0.000 1.038 41 D HN 0.318 nan 8.370 nan 0.000 0.499 42 F N 1.777 121.773 119.950 0.077 0.000 2.236 42 F HA -0.193 4.333 4.527 -0.001 0.000 0.302 42 F C 2.650 178.475 175.800 0.042 0.000 1.073 42 F CA 1.081 59.129 58.000 0.081 0.000 1.336 42 F CB -1.040 38.049 39.000 0.148 0.000 1.040 42 F HN 0.424 nan 8.300 nan 0.000 0.507 43 S N -0.821 115.014 115.700 0.225 0.000 2.515 43 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 43 S C 1.588 176.235 174.600 0.078 0.000 0.987 43 S CA 0.682 58.950 58.200 0.113 0.000 0.936 43 S CB -0.304 62.945 63.200 0.080 0.000 0.766 43 S HN 0.440 nan 8.310 nan 0.000 0.528 44 K N 0.572 121.027 120.400 0.092 0.000 2.367 44 K HA 0.114 4.434 4.320 -0.001 0.000 0.195 44 K C 1.513 178.150 176.600 0.061 0.000 1.060 44 K CA 0.907 57.231 56.287 0.061 0.000 1.022 44 K CB 0.408 32.938 32.500 0.051 0.000 0.894 44 K HN 0.604 nan 8.250 nan 0.000 0.540 45 T N -1.795 112.815 114.554 0.094 0.000 3.069 45 T HA 0.025 4.374 4.350 -0.001 0.000 0.252 45 T C 0.234 174.952 174.700 0.030 0.000 1.053 45 T CA 0.087 62.234 62.100 0.078 0.000 0.964 45 T CB -0.093 68.856 68.868 0.135 0.000 1.005 45 T HN 0.114 nan 8.240 nan 0.000 0.532 46 D N 0.976 121.383 120.400 0.011 0.000 2.699 46 D HA -0.148 4.492 4.640 -0.001 0.000 0.239 46 D C -0.382 175.834 176.300 -0.140 0.000 1.136 46 D CA 0.800 54.769 54.000 -0.051 0.000 0.668 46 D CB -1.285 39.488 40.800 -0.045 0.000 1.060 46 D HN 0.790 nan 8.370 nan 0.000 0.429 47 E N -0.887 119.180 120.200 -0.222 0.000 2.339 47 E HA 0.863 5.213 4.350 -0.001 0.000 0.262 47 E C -0.547 175.636 176.600 -0.696 0.000 0.934 47 E CA -0.793 55.275 56.400 -0.553 0.000 0.802 47 E CB 1.948 31.201 29.700 -0.745 0.000 1.275 47 E HN 0.210 nan 8.360 nan 0.000 0.427 48 A N 1.088 123.436 122.820 -0.787 0.000 2.594 48 A HA 0.701 5.021 4.320 -0.001 0.000 0.295 48 A C -2.090 175.406 177.584 -0.145 0.000 1.071 48 A CA -0.540 51.304 52.037 -0.323 0.000 0.685 48 A CB 1.381 20.361 19.000 -0.033 0.000 1.285 48 A HN 0.344 nan 8.150 nan 0.000 0.405 49 L N 1.503 122.917 121.223 0.318 0.000 2.476 49 L HA 0.848 5.187 4.340 -0.001 0.000 0.269 49 L C -0.424 176.683 176.870 0.394 0.000 0.965 49 L CA -0.074 55.002 54.840 0.395 0.000 0.845 49 L CB 1.600 44.029 42.059 0.616 0.000 1.259 49 L HN 0.987 nan 8.230 nan 0.000 0.403 50 R N 4.281 124.890 120.500 0.181 0.000 2.774 50 R HA 0.764 5.104 4.340 -0.001 0.000 0.272 50 R C -1.675 174.667 176.300 0.069 0.000 1.000 50 R CA -0.933 55.176 56.100 0.015 0.000 0.906 50 R CB 1.670 31.619 30.300 -0.585 0.000 1.227 50 R HN 0.532 nan 8.270 nan 0.000 0.468 51 I N 1.875 122.525 120.570 0.133 0.000 2.378 51 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 51 I C -0.278 175.861 176.117 0.037 0.000 0.992 51 I CA -0.886 60.482 61.300 0.113 0.000 1.154 51 I CB 1.797 39.947 38.000 0.250 0.000 1.315 51 I HN 0.572 nan 8.210 nan 0.000 0.448 52 R N 7.698 128.208 120.500 0.017 0.000 2.387 52 R HA 0.637 4.976 4.340 -0.001 0.000 0.314 52 R C -1.438 174.885 176.300 0.039 0.000 0.958 52 R CA -0.491 55.603 56.100 -0.009 0.000 0.846 52 R CB 1.090 31.342 30.300 -0.079 0.000 1.147 52 R HN 0.593 nan 8.270 nan 0.000 0.447 53 I N 5.214 125.806 120.570 0.037 0.000 2.355 53 I HA 0.304 4.473 4.170 -0.001 0.000 0.288 53 I C -0.365 175.789 176.117 0.062 0.000 0.999 53 I CA -0.712 60.619 61.300 0.051 0.000 1.163 53 I CB 1.686 39.733 38.000 0.078 0.000 1.316 53 I HN 0.492 nan 8.210 nan 0.000 0.454 54 K N 6.425 126.878 120.400 0.088 0.000 2.207 54 K HA 0.672 4.992 4.320 -0.001 0.000 0.255 54 K C -0.636 176.044 176.600 0.133 0.000 0.941 54 K CA -0.928 55.468 56.287 0.182 0.000 0.825 54 K CB 2.665 35.327 32.500 0.270 0.000 1.119 54 K HN 0.459 nan 8.250 nan 0.000 0.430 55 R N 2.952 123.554 120.500 0.169 0.000 2.534 55 R HA 0.516 4.856 4.340 -0.001 0.000 0.301 55 R C -1.574 174.800 176.300 0.124 0.000 0.961 55 R CA -0.573 55.529 56.100 0.004 0.000 0.871 55 R CB 0.756 31.064 30.300 0.013 0.000 1.170 55 R HN 0.685 nan 8.270 nan 0.000 0.446 56 F N 1.238 121.103 119.950 -0.142 0.000 2.744 56 F HA 0.365 4.892 4.527 -0.001 0.000 0.311 56 F C -0.948 174.796 175.800 -0.093 0.000 1.144 56 F CA -1.395 56.555 58.000 -0.083 0.000 0.938 56 F CB 0.901 39.868 39.000 -0.055 0.000 1.292 56 F HN 0.552 nan 8.300 nan 0.000 0.444 57 N N 1.477 120.309 118.700 0.220 0.000 2.699 57 N HA -0.152 4.587 4.740 -0.001 0.000 0.256 57 N C 1.084 176.689 175.510 0.158 0.000 0.993 57 N CA 1.616 54.794 53.050 0.214 0.000 0.759 57 N CB -1.212 37.506 38.487 0.384 0.000 0.906 57 N HN 1.968 nan 8.380 nan 0.000 0.541 58 G N -0.064 108.775 108.800 0.065 0.000 2.233 58 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.270 58 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.270 58 G C -0.034 174.902 174.900 0.061 0.000 1.011 58 G CA 1.269 46.400 45.100 0.052 0.000 0.762 58 G HN 1.225 nan 8.290 nan 0.000 0.511 59 H N -2.289 116.660 119.070 -0.203 0.000 3.017 59 H HA 0.630 5.186 4.556 -0.001 0.000 0.346 59 H C -1.066 174.081 175.328 -0.302 0.000 1.286 59 H CA -0.978 54.931 56.048 -0.232 0.000 1.120 59 H CB 0.591 30.208 29.762 -0.243 0.000 1.860 59 H HN -0.007 nan 8.280 nan 0.000 0.542 60 N N 0.746 119.313 118.700 -0.223 0.000 2.405 60 N HA 0.298 5.038 4.740 -0.001 0.000 0.299 60 N C -0.676 174.727 175.510 -0.178 0.000 1.075 60 N CA -0.490 52.426 53.050 -0.223 0.000 0.884 60 N CB 1.904 40.340 38.487 -0.084 0.000 1.194 60 N HN 0.519 nan 8.380 nan 0.000 0.491 61 E N 0.300 120.416 120.200 -0.139 0.000 2.266 61 E HA 0.561 4.910 4.350 -0.001 0.000 0.268 61 E C -1.005 175.509 176.600 -0.144 0.000 0.879 61 E CA -0.897 55.445 56.400 -0.098 0.000 0.762 61 E CB 2.587 32.379 29.700 0.152 0.000 1.199 61 E HN 0.122 nan 8.360 nan 0.000 0.422 62 V N 2.752 122.408 119.914 -0.431 0.000 2.656 62 V HA 0.535 4.654 4.120 -0.001 0.000 0.307 62 V C -1.051 174.594 176.094 -0.749 0.000 1.051 62 V CA -0.728 61.339 62.300 -0.388 0.000 0.893 62 V CB 0.989 32.617 31.823 -0.325 0.000 0.999 62 V HN 0.526 nan 8.190 nan 0.000 0.426 63 F N 3.830 123.684 119.950 -0.160 0.000 2.576 63 F HA 0.720 5.247 4.527 -0.001 0.000 0.313 63 F C -0.539 175.165 175.800 -0.161 0.000 1.078 63 F CA -0.833 57.072 58.000 -0.157 0.000 0.921 63 F CB 2.041 40.972 39.000 -0.114 0.000 1.232 63 F HN 0.329 nan 8.300 nan 0.000 0.459 64 L N 2.140 123.373 121.223 0.016 0.000 2.305 64 L HA 0.774 5.114 4.340 -0.001 0.000 0.284 64 L C -0.757 176.150 176.870 0.061 0.000 1.013 64 L CA 0.135 54.968 54.840 -0.011 0.000 0.819 64 L CB 1.417 43.426 42.059 -0.084 0.000 1.227 64 L HN 0.616 nan 8.230 nan 0.000 0.417 65 T N 4.564 119.159 114.554 0.067 0.000 2.881 65 T HA 0.343 4.692 4.350 -0.001 0.000 0.290 65 T C -1.575 173.194 174.700 0.115 0.000 1.000 65 T CA -0.234 61.912 62.100 0.077 0.000 0.978 65 T CB 0.957 69.838 68.868 0.023 0.000 0.997 65 T HN 0.415 nan 8.240 nan 0.000 0.443 66 Y N 3.030 123.339 120.300 0.016 0.000 2.360 66 Y HA 0.592 5.141 4.550 -0.001 0.000 0.337 66 Y C -0.521 175.369 175.900 -0.017 0.000 1.039 66 Y CA -0.903 57.203 58.100 0.010 0.000 1.109 66 Y CB 0.940 39.413 38.460 0.022 0.000 1.201 66 Y HN 0.271 nan 8.280 nan 0.000 0.458 67 K N 5.214 125.046 120.400 -0.946 0.000 2.358 67 K HA 0.424 4.743 4.320 -0.001 0.000 0.260 67 K C -0.098 175.838 176.600 -1.107 0.000 0.956 67 K CA -0.545 55.303 56.287 -0.732 0.000 0.834 67 K CB 1.729 34.000 32.500 -0.381 0.000 1.102 67 K HN 0.975 nan 8.250 nan 0.000 0.431 68 G N 3.366 111.773 108.800 -0.655 0.000 2.580 68 G HA2 0.362 4.322 3.960 -0.001 0.000 0.278 68 G HA3 0.362 4.322 3.960 -0.001 0.000 0.278 68 G C -2.102 172.683 174.900 -0.191 0.000 1.212 68 G CA -0.769 44.151 45.100 -0.299 0.000 0.939 68 G HN 0.286 nan 8.290 nan 0.000 0.513 80 E N 1.004 121.225 120.200 0.036 0.000 2.347 80 E HA 0.671 5.020 4.350 -0.001 0.000 0.285 80 E C -1.686 174.967 176.600 0.088 0.000 0.925 80 E CA -0.557 55.861 56.400 0.031 0.000 0.779 80 E CB 2.115 31.801 29.700 -0.023 0.000 1.233 80 E HN 0.339 nan 8.360 nan 0.000 0.414 81 I N 3.462 124.123 120.570 0.150 0.000 2.410 81 I HA 0.356 4.526 4.170 -0.001 0.000 0.286 81 I C -0.553 175.628 176.117 0.106 0.000 1.009 81 I CA -0.508 60.869 61.300 0.129 0.000 1.111 81 I CB 1.895 39.987 38.000 0.154 0.000 1.262 81 I HN 0.446 nan 8.210 nan 0.000 0.443 82 E N 6.557 126.801 120.200 0.073 0.000 2.234 82 E HA 0.691 5.040 4.350 -0.001 0.000 0.266 82 E C -1.500 175.163 176.600 0.105 0.000 0.877 82 E CA -0.755 55.694 56.400 0.081 0.000 0.758 82 E CB 2.409 32.132 29.700 0.038 0.000 1.170 82 E HN 0.443 nan 8.360 nan 0.000 0.415 83 V N 0.750 120.734 119.914 0.116 0.000 2.876 83 V HA 0.570 4.689 4.120 -0.001 0.000 0.312 83 V C -0.507 175.616 176.094 0.049 0.000 1.085 83 V CA -0.990 61.358 62.300 0.081 0.000 0.945 83 V CB 1.708 33.547 31.823 0.027 0.000 1.017 83 V HN 0.813 nan 8.190 nan 0.000 0.428 84 E N 2.721 122.895 120.200 -0.043 0.000 2.249 84 E HA 0.523 4.873 4.350 -0.001 0.000 0.280 84 E C -1.027 175.335 176.600 -0.397 0.000 1.016 84 E CA -0.784 55.384 56.400 -0.387 0.000 0.830 84 E CB 1.497 30.958 29.700 -0.397 0.000 1.081 84 E HN 0.780 nan 8.360 nan 0.000 0.395 85 I N 5.248 125.482 120.570 -0.560 0.000 2.291 85 I HA 0.040 4.210 4.170 -0.001 0.000 0.290 85 I C 0.954 176.835 176.117 -0.392 0.000 1.050 85 I CA -0.002 60.961 61.300 -0.563 0.000 1.245 85 I CB 1.037 38.541 38.000 -0.827 0.000 1.405 85 I HN 0.624 nan 8.210 nan 0.000 0.478 86 Q N 5.195 124.846 119.800 -0.249 0.000 2.398 86 Q HA 0.036 4.376 4.340 -0.001 0.000 0.204 86 Q C -0.169 175.758 176.000 -0.121 0.000 0.932 86 Q CA 0.557 56.257 55.803 -0.171 0.000 0.916 86 Q CB 0.410 29.080 28.738 -0.113 0.000 1.024 86 Q HN 0.724 nan 8.270 nan 0.000 0.504 87 E N -0.949 119.192 120.200 -0.097 0.000 2.423 87 E HA 0.181 4.530 4.350 -0.001 0.000 0.280 87 E C -1.219 175.382 176.600 0.002 0.000 1.030 87 E CA -0.861 55.511 56.400 -0.047 0.000 0.812 87 E CB 0.877 30.564 29.700 -0.021 0.000 1.313 87 E HN -0.152 nan 8.360 nan 0.000 0.456 88 D N 0.516 120.923 120.400 0.011 0.000 2.723 88 D HA -0.168 4.472 4.640 -0.001 0.000 0.236 88 D C 0.924 177.272 176.300 0.081 0.000 1.138 88 D CA 0.893 54.922 54.000 0.048 0.000 0.676 88 D CB -1.249 39.589 40.800 0.062 0.000 1.069 88 D HN 0.369 nan 8.370 nan 0.000 0.430 89 V N 0.176 120.061 119.914 -0.048 0.000 2.469 89 V HA -0.267 3.852 4.120 -0.001 0.000 0.251 89 V C 1.804 177.743 176.094 -0.258 0.000 1.064 89 V CA 2.253 64.415 62.300 -0.230 0.000 1.066 89 V CB 0.083 31.705 31.823 -0.335 0.000 0.667 89 V HN 0.173 nan 8.190 nan 0.000 0.461 90 D N -0.195 120.206 120.400 0.001 0.000 2.178 90 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 90 D C 2.208 178.583 176.300 0.126 0.000 0.980 90 D CA 1.245 55.356 54.000 0.186 0.000 0.842 90 D CB -0.141 40.764 40.800 0.174 0.000 0.948 90 D HN 0.518 nan 8.370 nan 0.000 0.472 91 K N -0.338 120.091 120.400 0.049 0.000 2.155 91 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 91 K C 2.061 178.611 176.600 -0.084 0.000 1.052 91 K CA 0.603 56.879 56.287 -0.018 0.000 0.948 91 K CB -0.094 32.361 32.500 -0.074 0.000 0.728 91 K HN 0.206 nan 8.250 nan 0.000 0.448 92 Y N -0.146 120.039 120.300 -0.191 0.000 2.242 92 Y HA -0.163 4.386 4.550 -0.001 0.000 0.291 92 Y C 1.983 177.781 175.900 -0.170 0.000 1.137 92 Y CA 1.106 59.063 58.100 -0.239 0.000 1.181 92 Y CB -0.265 37.980 38.460 -0.358 0.000 0.989 92 Y HN -0.059 nan 8.280 nan 0.000 0.527 93 F N 0.028 120.045 119.950 0.112 0.000 2.134 93 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 93 F C 2.421 178.242 175.800 0.035 0.000 1.097 93 F CA 1.528 59.575 58.000 0.078 0.000 1.264 93 F CB -0.911 38.155 39.000 0.110 0.000 1.001 93 F HN 0.017 nan 8.300 nan 0.000 0.479 94 E N 0.552 120.879 120.200 0.212 0.000 2.072 94 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 94 E C 2.121 178.746 176.600 0.042 0.000 0.985 94 E CA 0.803 57.268 56.400 0.109 0.000 0.801 94 E CB -0.651 29.090 29.700 0.069 0.000 0.750 94 E HN 0.244 nan 8.360 nan 0.000 0.452 95 L N 0.206 121.414 121.223 -0.025 0.000 2.012 95 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 95 L C 2.175 179.021 176.870 -0.040 0.000 1.073 95 L CA 1.669 56.464 54.840 -0.075 0.000 0.748 95 L CB -0.610 41.335 42.059 -0.190 0.000 0.891 95 L HN 0.252 nan 8.230 nan 0.000 0.431 96 L N -0.690 120.492 121.223 -0.067 0.000 2.046 96 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 96 L C 2.307 179.245 176.870 0.113 0.000 1.077 96 L CA 1.736 56.523 54.840 -0.088 0.000 0.747 96 L CB -0.709 41.129 42.059 -0.369 0.000 0.896 96 L HN 0.367 nan 8.230 nan 0.000 0.432 97 D N -0.347 120.119 120.400 0.110 0.000 2.117 97 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 97 D C 2.330 178.683 176.300 0.088 0.000 0.987 97 D CA 0.991 55.067 54.000 0.127 0.000 0.829 97 D CB 0.171 41.042 40.800 0.118 0.000 0.961 97 D HN -0.024 nan 8.370 nan 0.000 0.460 98 R N -0.098 120.439 120.500 0.062 0.000 2.120 98 R HA -0.018 4.321 4.340 -0.001 0.000 0.234 98 R C 2.083 178.407 176.300 0.039 0.000 1.123 98 R CA 0.503 56.625 56.100 0.037 0.000 0.975 98 R CB -0.643 29.666 30.300 0.016 0.000 0.866 98 R HN 0.379 nan 8.270 nan 0.000 0.446 99 L N -0.400 120.874 121.223 0.085 0.000 2.591 99 L HA 0.136 4.475 4.340 -0.001 0.000 0.228 99 L C 1.047 177.922 176.870 0.007 0.000 1.133 99 L CA 0.556 55.457 54.840 0.101 0.000 0.880 99 L CB -0.018 42.183 42.059 0.237 0.000 1.033 99 L HN 0.386 nan 8.230 nan 0.000 0.450 100 G N -0.528 108.275 108.800 0.005 0.000 2.157 100 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.239 100 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.239 100 G C 0.047 174.828 174.900 -0.199 0.000 0.982 100 G CA -0.558 44.468 45.100 -0.122 0.000 0.650 100 G HN 0.149 nan 8.290 nan 0.000 0.527 101 F N 1.466 121.379 119.950 -0.060 0.000 2.427 101 F HA 0.629 5.156 4.527 -0.001 0.000 0.352 101 F C 0.807 176.700 175.800 0.154 0.000 1.100 101 F CA -0.226 57.775 58.000 0.001 0.000 1.191 101 F CB 1.145 40.104 39.000 -0.068 0.000 1.128 101 F HN -0.228 nan 8.300 nan 0.000 0.533 102 K N 2.519 123.123 120.400 0.341 0.000 2.316 102 K HA 0.285 4.605 4.320 -0.001 0.000 0.251 102 K C -0.492 176.292 176.600 0.306 0.000 0.934 102 K CA -0.835 55.628 56.287 0.294 0.000 0.802 102 K CB 1.806 34.383 32.500 0.129 0.000 1.171 102 K HN 0.623 nan 8.250 nan 0.000 0.426 103 E N 1.255 121.558 120.200 0.172 0.000 2.417 103 E HA 0.005 4.355 4.350 -0.001 0.000 0.261 103 E C 0.576 177.173 176.600 -0.006 0.000 1.000 103 E CA -0.081 56.270 56.400 -0.082 0.000 0.919 103 E CB 0.782 30.413 29.700 -0.114 0.000 0.955 103 E HN 0.197 nan 8.360 nan 0.000 0.455 104 V N 4.036 123.949 119.914 -0.001 0.000 2.672 104 V HA 0.124 4.243 4.120 -0.001 0.000 0.242 104 V C 0.159 176.275 176.094 0.037 0.000 1.059 104 V CA 0.357 62.687 62.300 0.051 0.000 1.081 104 V CB 0.134 32.019 31.823 0.103 0.000 0.752 104 V HN 0.452 nan 8.190 nan 0.000 0.472 105 L N -0.436 120.813 121.223 0.043 0.000 2.789 105 L HA 0.447 4.787 4.340 -0.001 0.000 0.258 105 L C -1.605 175.317 176.870 0.087 0.000 0.966 105 L CA -0.429 54.445 54.840 0.057 0.000 0.916 105 L CB 2.078 44.177 42.059 0.066 0.000 1.475 105 L HN -0.039 nan 8.230 nan 0.000 0.418 106 K N 2.659 123.096 120.400 0.062 0.000 2.307 106 K HA 0.728 5.047 4.320 -0.001 0.000 0.263 106 K C -1.460 175.201 176.600 0.103 0.000 0.973 106 K CA -0.758 55.567 56.287 0.064 0.000 0.846 106 K CB 2.175 34.680 32.500 0.009 0.000 1.100 106 K HN 0.319 nan 8.250 nan 0.000 0.438 107 V N 3.919 123.929 119.914 0.160 0.000 2.347 107 V HA 0.248 4.368 4.120 -0.001 0.000 0.280 107 V C -0.174 175.991 176.094 0.117 0.000 1.021 107 V CA -0.900 61.493 62.300 0.155 0.000 0.847 107 V CB 1.440 33.423 31.823 0.265 0.000 0.990 107 V HN 0.452 nan 8.190 nan 0.000 0.444 108 V N 6.326 126.284 119.914 0.073 0.000 2.483 108 V HA 0.688 4.808 4.120 -0.001 0.000 0.295 108 V C -0.036 176.078 176.094 0.034 0.000 1.035 108 V CA -0.550 61.790 62.300 0.067 0.000 0.896 108 V CB 1.717 33.572 31.823 0.053 0.000 0.986 108 V HN 1.050 nan 8.190 nan 0.000 0.447 109 K N 1.628 122.052 120.400 0.041 0.000 2.575 109 K HA 0.714 5.033 4.320 -0.001 0.000 0.279 109 K C -1.020 175.563 176.600 -0.027 0.000 0.969 109 K CA -0.810 55.467 56.287 -0.017 0.000 0.868 109 K CB 2.180 34.625 32.500 -0.091 0.000 1.457 109 K HN 0.577 nan 8.250 nan 0.000 0.426 110 T N -0.753 113.784 114.554 -0.028 0.000 2.824 110 T HA 0.531 4.881 4.350 -0.001 0.000 0.280 110 T C -0.496 174.155 174.700 -0.082 0.000 0.995 110 T CA -0.913 61.166 62.100 -0.034 0.000 1.009 110 T CB 1.376 70.260 68.868 0.028 0.000 0.955 110 T HN 0.739 nan 8.240 nan 0.000 0.452 111 R N 1.589 121.999 120.500 -0.150 0.000 2.575 111 R HA 0.425 4.764 4.340 -0.001 0.000 0.293 111 R C -1.268 174.984 176.300 -0.081 0.000 0.983 111 R CA -0.545 55.460 56.100 -0.157 0.000 0.887 111 R CB 1.586 31.689 30.300 -0.329 0.000 1.184 111 R HN 0.800 nan 8.270 nan 0.000 0.445 112 E N 3.504 123.691 120.200 -0.023 0.000 2.165 112 E HA 0.193 4.543 4.350 -0.001 0.000 0.266 112 E C -1.248 175.352 176.600 0.000 0.000 0.889 112 E CA -0.939 55.499 56.400 0.062 0.000 0.756 112 E CB 2.354 32.211 29.700 0.261 0.000 1.131 112 E HN 0.302 nan 8.360 nan 0.000 0.411 113 K N 2.725 122.976 120.400 -0.249 0.000 2.159 113 K HA 0.354 4.673 4.320 -0.001 0.000 0.266 113 K C -1.735 174.580 176.600 -0.474 0.000 0.975 113 K CA -0.250 55.893 56.287 -0.239 0.000 0.865 113 K CB 0.605 32.945 32.500 -0.267 0.000 1.087 113 K HN 0.335 nan 8.250 nan 0.000 0.446 114 Y N 2.294 122.556 120.300 -0.063 0.000 2.462 114 Y HA 0.275 4.825 4.550 -0.001 0.000 0.346 114 Y C -1.050 174.847 175.900 -0.004 0.000 0.976 114 Y CA -0.930 57.179 58.100 0.016 0.000 1.044 114 Y CB 1.359 39.884 38.460 0.108 0.000 1.230 114 Y HN 0.492 nan 8.280 nan 0.000 0.455 115 Y N 2.100 122.439 120.300 0.066 0.000 2.350 115 Y HA 0.415 4.965 4.550 -0.001 0.000 0.340 115 Y C 0.091 175.998 175.900 0.012 0.000 1.006 115 Y CA -0.239 57.861 58.100 -0.001 0.000 1.166 115 Y CB 0.800 39.263 38.460 0.005 0.000 1.168 115 Y HN 0.531 nan 8.280 nan 0.000 0.502 116 V N 4.997 124.539 119.914 -0.620 0.000 2.403 116 V HA 0.076 4.195 4.120 -0.001 0.000 0.239 116 V C 0.132 175.886 176.094 -0.567 0.000 1.041 116 V CA 1.500 63.416 62.300 -0.640 0.000 1.051 116 V CB -0.154 31.203 31.823 -0.776 0.000 0.704 116 V HN 0.872 nan 8.190 nan 0.000 0.472 117 E N 0.041 119.711 120.200 -0.885 0.000 2.415 117 E HA 0.272 4.622 4.350 -0.001 0.000 0.271 117 E C -1.269 174.988 176.600 -0.572 0.000 1.094 117 E CA -1.086 54.935 56.400 -0.631 0.000 0.881 117 E CB 0.778 30.344 29.700 -0.224 0.000 1.581 117 E HN 0.242 nan 8.360 nan 0.000 0.460 118 K N 0.436 120.773 120.400 -0.106 0.000 2.437 118 K HA 0.246 4.566 4.320 -0.001 0.000 0.277 118 K C 0.744 177.332 176.600 -0.021 0.000 1.073 118 K CA 0.641 56.961 56.287 0.055 0.000 1.105 118 K CB -0.323 32.218 32.500 0.068 0.000 0.881 118 K HN 0.964 nan 8.250 nan 0.000 0.475 119 G N 1.428 110.241 108.800 0.022 0.000 2.155 119 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 119 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 119 G C -0.177 174.678 174.900 -0.074 0.000 0.983 119 G CA 0.117 45.208 45.100 -0.015 0.000 0.676 119 G HN 0.539 nan 8.290 nan 0.000 0.528 120 V N 1.181 121.000 119.914 -0.159 0.000 2.483 120 V HA 0.804 4.924 4.120 -0.001 0.000 0.297 120 V C 0.306 176.251 176.094 -0.248 0.000 1.027 120 V CA 0.050 62.231 62.300 -0.199 0.000 0.855 120 V CB 1.897 33.580 31.823 -0.233 0.000 0.995 120 V HN 0.872 nan 8.190 nan 0.000 0.424 121 T N 2.838 117.291 114.554 -0.168 0.000 2.907 121 T HA 0.837 5.187 4.350 -0.001 0.000 0.292 121 T C -0.811 173.807 174.700 -0.136 0.000 1.043 121 T CA -0.648 61.368 62.100 -0.140 0.000 1.003 121 T CB 2.079 70.905 68.868 -0.070 0.000 1.084 121 T HN 0.341 nan 8.240 nan 0.000 0.483 122 I N 2.104 122.608 120.570 -0.110 0.000 2.569 122 I HA 0.571 4.740 4.170 -0.001 0.000 0.296 122 I C -0.037 176.100 176.117 0.032 0.000 1.028 122 I CA -0.878 60.380 61.300 -0.071 0.000 1.082 122 I CB 2.590 40.504 38.000 -0.143 0.000 1.264 122 I HN 1.015 nan 8.210 nan 0.000 0.429 123 T N 4.111 118.678 114.554 0.021 0.000 2.861 123 T HA 0.637 4.987 4.350 -0.001 0.000 0.287 123 T C -0.769 173.927 174.700 -0.006 0.000 1.003 123 T CA -0.786 61.334 62.100 0.033 0.000 0.977 123 T CB 1.416 70.291 68.868 0.012 0.000 0.996 123 T HN 0.314 nan 8.240 nan 0.000 0.448 124 L N 3.107 124.274 121.223 -0.094 0.000 2.276 124 L HA 0.481 4.820 4.340 -0.001 0.000 0.286 124 L C -0.701 176.033 176.870 -0.226 0.000 1.024 124 L CA -0.854 53.714 54.840 -0.453 0.000 0.826 124 L CB 0.906 42.356 42.059 -1.014 0.000 1.211 124 L HN 0.669 nan 8.230 nan 0.000 0.422 125 D N 2.599 123.054 120.400 0.092 0.000 2.256 125 D HA 0.262 4.901 4.640 -0.001 0.000 0.240 125 D C -0.323 176.172 176.300 0.326 0.000 1.062 125 D CA -0.293 53.806 54.000 0.165 0.000 0.832 125 D CB 2.482 43.373 40.800 0.152 0.000 1.135 125 D HN 0.331 nan 8.370 nan 0.000 0.484 126 E N 1.769 122.087 120.200 0.197 0.000 2.121 126 E HA 0.305 4.654 4.350 -0.001 0.000 0.255 126 E C -1.379 175.248 176.600 0.045 0.000 0.906 126 E CA -0.667 55.842 56.400 0.182 0.000 0.745 126 E CB 0.715 30.526 29.700 0.184 0.000 1.155 126 E HN 0.043 nan 8.360 nan 0.000 0.424 127 V N 4.585 124.503 119.914 0.007 0.000 2.385 127 V HA 0.183 4.302 4.120 -0.001 0.000 0.269 127 V C 0.486 176.572 176.094 -0.013 0.000 1.043 127 V CA -0.747 61.489 62.300 -0.108 0.000 0.906 127 V CB 1.049 32.647 31.823 -0.375 0.000 0.995 127 V HN 0.708 nan 8.190 nan 0.000 0.467 128 E N 3.877 124.072 120.200 -0.007 0.000 2.480 128 E HA 0.294 4.644 4.350 -0.001 0.000 0.258 128 E C 1.307 177.922 176.600 0.026 0.000 0.984 128 E CA 1.088 57.498 56.400 0.017 0.000 0.930 128 E CB 0.140 29.852 29.700 0.021 0.000 0.936 128 E HN 1.024 nan 8.360 nan 0.000 0.466 129 G N 3.546 112.368 108.800 0.036 0.000 2.176 129 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.253 129 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.253 129 G C 0.534 175.479 174.900 0.075 0.000 0.979 129 G CA 0.424 45.552 45.100 0.046 0.000 0.641 129 G HN 0.535 nan 8.290 nan 0.000 0.530 130 L N -1.182 120.103 121.223 0.103 0.000 2.678 130 L HA 0.579 4.918 4.340 -0.001 0.000 0.211 130 L C 1.529 178.525 176.870 0.210 0.000 1.043 130 L CA 0.895 55.860 54.840 0.208 0.000 0.881 130 L CB 0.569 42.807 42.059 0.299 0.000 1.361 130 L HN 1.209 nan 8.230 nan 0.000 0.484 131 G N 0.633 109.530 108.800 0.161 0.000 2.306 131 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.262 131 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.262 131 G C -1.228 173.680 174.900 0.014 0.000 1.263 131 G CA -0.824 44.291 45.100 0.025 0.000 1.088 131 G HN -0.040 nan 8.290 nan 0.000 0.489 132 K N -0.247 120.027 120.400 -0.210 0.000 2.205 132 K HA 0.650 4.970 4.320 -0.001 0.000 0.279 132 K C -1.103 175.286 176.600 -0.351 0.000 1.027 132 K CA 0.064 56.229 56.287 -0.203 0.000 0.932 132 K CB 0.803 32.936 32.500 -0.613 0.000 1.032 132 K HN 0.294 nan 8.250 nan 0.000 0.466 133 F N 1.683 121.741 119.950 0.180 0.000 2.626 133 F HA 0.508 5.035 4.527 -0.001 0.000 0.311 133 F C -0.369 175.591 175.800 0.266 0.000 1.088 133 F CA -1.023 57.071 58.000 0.156 0.000 0.949 133 F CB 1.450 40.562 39.000 0.188 0.000 1.322 133 F HN 0.298 nan 8.300 nan 0.000 0.461 134 I N 1.595 122.361 120.570 0.327 0.000 2.466 134 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 134 I C -1.312 174.870 176.117 0.109 0.000 1.026 134 I CA -0.124 61.296 61.300 0.200 0.000 1.078 134 I CB 1.530 39.614 38.000 0.140 0.000 1.249 134 I HN 0.657 nan 8.210 nan 0.000 0.429 135 E N 7.076 127.323 120.200 0.079 0.000 2.244 135 E HA 0.583 4.932 4.350 -0.001 0.000 0.266 135 E C -1.338 175.263 176.600 0.001 0.000 0.914 135 E CA -0.900 55.520 56.400 0.033 0.000 0.794 135 E CB 3.465 33.181 29.700 0.026 0.000 1.210 135 E HN 0.534 nan 8.360 nan 0.000 0.414 136 I N 1.483 122.049 120.570 -0.007 0.000 2.619 136 I HA 0.285 4.455 4.170 -0.001 0.000 0.292 136 I C -1.595 174.501 176.117 -0.035 0.000 1.100 136 I CA -0.308 60.970 61.300 -0.036 0.000 1.043 136 I CB 1.495 39.474 38.000 -0.035 0.000 1.239 136 I HN 0.624 nan 8.210 nan 0.000 0.420 137 E N 4.241 124.407 120.200 -0.058 0.000 2.390 137 E HA 0.666 5.015 4.350 -0.001 0.000 0.277 137 E C -1.425 175.137 176.600 -0.063 0.000 0.939 137 E CA -0.806 55.563 56.400 -0.052 0.000 0.769 137 E CB 2.678 32.348 29.700 -0.050 0.000 1.251 137 E HN 0.445 nan 8.360 nan 0.000 0.450 138 T N 0.918 115.441 114.554 -0.052 0.000 2.802 138 T HA 0.412 4.761 4.350 -0.001 0.000 0.311 138 T C -1.840 172.838 174.700 -0.038 0.000 1.405 138 T CA -0.757 61.312 62.100 -0.050 0.000 1.016 138 T CB 1.221 70.056 68.868 -0.055 0.000 1.352 138 T HN 0.382 nan 8.240 nan 0.000 0.498 139 L N 3.448 124.652 121.223 -0.032 0.000 2.334 139 L HA 0.881 5.220 4.340 -0.001 0.000 0.276 139 L C 0.410 177.267 176.870 -0.021 0.000 1.014 139 L CA -0.660 54.164 54.840 -0.025 0.000 0.815 139 L CB 1.093 43.139 42.059 -0.021 0.000 1.268 139 L HN 0.752 nan 8.230 nan 0.000 0.428 150 V N 1.300 121.194 119.914 -0.032 0.000 2.307 150 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 150 V C 2.275 178.343 176.094 -0.045 0.000 1.045 150 V CA 2.548 64.824 62.300 -0.040 0.000 1.024 150 V CB -0.700 31.090 31.823 -0.055 0.000 0.651 150 V HN 0.637 nan 8.190 nan 0.000 0.449 151 E N -0.087 120.087 120.200 -0.044 0.000 2.204 151 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 151 E C 2.222 178.811 176.600 -0.018 0.000 0.990 151 E CA 1.248 57.624 56.400 -0.041 0.000 0.821 151 E CB -0.123 29.556 29.700 -0.034 0.000 0.750 151 E HN 0.545 nan 8.360 nan 0.000 0.477 152 K N 1.115 121.506 120.400 -0.015 0.000 2.001 152 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 152 K C 2.121 178.723 176.600 0.003 0.000 1.048 152 K CA 0.850 57.133 56.287 -0.006 0.000 0.932 152 K CB 0.016 32.507 32.500 -0.015 0.000 0.715 152 K HN 0.075 nan 8.250 nan 0.000 0.437 153 L N 0.764 121.987 121.223 0.001 0.000 2.093 153 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 153 L C 2.642 179.560 176.870 0.080 0.000 1.085 153 L CA 1.284 56.135 54.840 0.019 0.000 0.755 153 L CB -0.514 41.553 42.059 0.014 0.000 0.904 153 L HN 0.413 nan 8.230 nan 0.000 0.435 154 E N 1.096 121.333 120.200 0.063 0.000 2.058 154 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 154 E C 2.229 178.915 176.600 0.143 0.000 0.997 154 E CA 1.640 58.096 56.400 0.092 0.000 0.801 154 E CB 0.080 29.720 29.700 -0.099 0.000 0.746 154 E HN 0.328 nan 8.360 nan 0.000 0.450 155 K N 0.532 120.976 120.400 0.073 0.000 2.057 155 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 155 K C 2.159 178.818 176.600 0.099 0.000 1.049 155 K CA 1.571 57.903 56.287 0.076 0.000 0.931 155 K CB -0.198 32.328 32.500 0.044 0.000 0.714 155 K HN 0.166 nan 8.250 nan 0.000 0.440 156 I N 0.863 121.487 120.570 0.089 0.000 2.127 156 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 156 I C 2.097 178.286 176.117 0.121 0.000 1.075 156 I CA 0.933 62.292 61.300 0.098 0.000 1.334 156 I CB -0.269 37.755 38.000 0.040 0.000 1.040 156 I HN 0.180 nan 8.210 nan 0.000 0.405 157 L N 0.373 121.676 121.223 0.134 0.000 2.046 157 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 157 L C 2.573 179.516 176.870 0.121 0.000 1.077 157 L CA 1.717 56.627 54.840 0.116 0.000 0.747 157 L CB -0.849 41.281 42.059 0.117 0.000 0.896 157 L HN 0.112 nan 8.230 nan 0.000 0.432 158 R N -0.459 120.159 120.500 0.197 0.000 2.096 158 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 158 R C 2.010 178.371 176.300 0.101 0.000 1.127 158 R CA 1.335 57.536 56.100 0.168 0.000 0.968 158 R CB -0.304 30.106 30.300 0.183 0.000 0.861 158 R HN 0.507 nan 8.270 nan 0.000 0.440 159 E N 0.551 120.808 120.200 0.095 0.000 2.268 159 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 159 E C 1.677 178.314 176.600 0.062 0.000 0.995 159 E CA 0.663 57.106 56.400 0.071 0.000 0.836 159 E CB 0.039 29.784 29.700 0.074 0.000 0.763 159 E HN 0.346 nan 8.360 nan 0.000 0.491 160 L N -0.466 120.802 121.223 0.076 0.000 2.554 160 L HA 0.089 4.428 4.340 -0.001 0.000 0.226 160 L C 1.417 178.309 176.870 0.038 0.000 1.137 160 L CA 0.533 55.411 54.840 0.064 0.000 0.863 160 L CB 0.160 42.275 42.059 0.093 0.000 0.985 160 L HN 0.308 nan 8.230 nan 0.000 0.451 161 G N -0.521 108.299 108.800 0.035 0.000 2.168 161 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.197 161 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.197 161 G C 0.147 175.050 174.900 0.005 0.000 0.997 161 G CA -0.234 44.877 45.100 0.019 0.000 0.658 161 G HN 0.024 nan 8.290 nan 0.000 0.513 162 V N 0.983 120.893 119.914 -0.007 0.000 2.479 162 V HA 0.333 4.453 4.120 -0.001 0.000 0.281 162 V C 1.157 177.241 176.094 -0.017 0.000 1.031 162 V CA 1.032 63.286 62.300 -0.077 0.000 1.038 162 V CB 1.265 32.945 31.823 -0.238 0.000 0.981 162 V HN 0.488 nan 8.190 nan 0.000 0.478 163 E N 2.855 123.054 120.200 -0.002 0.000 2.514 163 E HA 0.174 4.523 4.350 -0.001 0.000 0.215 163 E C -0.195 176.485 176.600 0.135 0.000 0.946 163 E CA 0.001 56.449 56.400 0.081 0.000 1.038 163 E CB 0.717 30.444 29.700 0.043 0.000 1.069 163 E HN 0.597 nan 8.360 nan 0.000 0.503 164 K N 0.838 121.295 120.400 0.094 0.000 2.535 164 K HA 0.352 4.672 4.320 -0.001 0.000 0.253 164 K C -1.072 175.669 176.600 0.236 0.000 0.953 164 K CA -0.392 56.028 56.287 0.221 0.000 0.863 164 K CB 1.395 33.998 32.500 0.171 0.000 1.111 164 K HN -0.169 nan 8.250 nan 0.000 0.431 165 F N 1.264 121.333 119.950 0.197 0.000 2.375 165 F HA 0.442 4.968 4.527 -0.001 0.000 0.317 165 F C 0.401 176.296 175.800 0.159 0.000 1.124 165 F CA -0.437 57.649 58.000 0.142 0.000 1.050 165 F CB 1.152 40.197 39.000 0.076 0.000 1.314 165 F HN 0.388 nan 8.300 nan 0.000 0.511 166 E N -0.169 120.174 120.200 0.239 0.000 2.334 166 E HA 0.311 4.660 4.350 -0.001 0.000 0.280 166 E C -0.321 176.303 176.600 0.039 0.000 0.899 166 E CA -0.312 56.161 56.400 0.122 0.000 0.813 166 E CB 0.996 30.680 29.700 -0.028 0.000 1.318 166 E HN 0.504 nan 8.360 nan 0.000 0.399 167 R N 2.305 122.828 120.500 0.039 0.000 2.246 167 R HA 0.242 4.582 4.340 -0.001 0.000 0.199 167 R C 0.235 176.492 176.300 -0.072 0.000 0.984 167 R CA 0.153 56.243 56.100 -0.016 0.000 1.015 167 R CB 0.274 30.572 30.300 -0.003 0.000 0.930 167 R HN 0.286 nan 8.270 nan 0.000 0.475 168 R N 1.488 121.951 120.500 -0.061 0.000 2.491 168 R HA 0.043 4.383 4.340 -0.001 0.000 0.283 168 R C 0.480 176.656 176.300 -0.206 0.000 1.072 168 R CA 0.027 56.070 56.100 -0.095 0.000 1.048 168 R CB 0.885 31.164 30.300 -0.035 0.000 0.983 168 R HN 0.088 nan 8.270 nan 0.000 0.450 169 S N 1.698 117.255 115.700 -0.239 0.000 2.624 169 S HA 0.047 4.516 4.470 -0.001 0.000 0.263 169 S C 0.879 175.277 174.600 -0.336 0.000 1.287 169 S CA -0.598 57.378 58.200 -0.374 0.000 0.990 169 S CB 0.384 63.400 63.200 -0.308 0.000 0.950 169 S HN 0.517 nan 8.310 nan 0.000 0.561 170 Y N 0.223 120.360 120.300 -0.272 0.000 2.207 170 Y HA -0.055 4.494 4.550 -0.001 0.000 0.287 170 Y C 2.249 178.026 175.900 -0.205 0.000 1.156 170 Y CA 0.866 58.800 58.100 -0.276 0.000 1.182 170 Y CB -1.122 37.203 38.460 -0.224 0.000 0.979 170 Y HN 0.618 nan 8.280 nan 0.000 0.521 171 L N 0.628 121.760 121.223 -0.152 0.000 1.989 171 L HA -0.218 4.122 4.340 -0.001 0.000 0.211 171 L C 2.059 178.839 176.870 -0.150 0.000 1.071 171 L CA 1.939 56.618 54.840 -0.268 0.000 0.749 171 L CB -0.814 40.813 42.059 -0.719 0.000 0.890 171 L HN 0.221 nan 8.230 nan 0.000 0.431 172 E N -0.433 119.674 120.200 -0.155 0.000 2.085 172 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 172 E C 2.262 178.846 176.600 -0.026 0.000 0.994 172 E CA 1.755 58.105 56.400 -0.082 0.000 0.801 172 E CB -0.373 29.276 29.700 -0.085 0.000 0.743 172 E HN 0.539 nan 8.360 nan 0.000 0.453 173 L N 0.533 121.748 121.223 -0.012 0.000 2.046 173 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 173 L C 2.506 179.415 176.870 0.066 0.000 1.077 173 L CA 0.885 55.758 54.840 0.056 0.000 0.747 173 L CB -0.371 41.745 42.059 0.095 0.000 0.896 173 L HN 0.158 nan 8.230 nan 0.000 0.432 174 L N -0.650 120.601 121.223 0.047 0.000 2.093 174 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 174 L C 2.480 179.370 176.870 0.034 0.000 1.085 174 L CA 1.050 55.919 54.840 0.048 0.000 0.755 174 L CB -0.321 41.762 42.059 0.040 0.000 0.904 174 L HN 0.255 nan 8.230 nan 0.000 0.435 175 L N -0.717 120.516 121.223 0.016 0.000 2.056 175 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 175 L C 2.532 179.416 176.870 0.024 0.000 1.078 175 L CA 1.281 56.130 54.840 0.015 0.000 0.749 175 L CB -0.489 41.571 42.059 0.002 0.000 0.901 175 L HN 0.277 nan 8.230 nan 0.000 0.433 176 E N 0.145 120.362 120.200 0.028 0.000 2.077 176 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 176 E C 2.129 178.754 176.600 0.041 0.000 0.989 176 E CA 1.095 57.517 56.400 0.035 0.000 0.800 176 E CB -0.037 29.689 29.700 0.044 0.000 0.746 176 E HN 0.333 nan 8.360 nan 0.000 0.452 177 K N 1.129 121.559 120.400 0.051 0.000 2.057 177 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 177 K C 2.276 178.899 176.600 0.039 0.000 1.049 177 K CA 1.037 57.356 56.287 0.053 0.000 0.931 177 K CB 0.029 32.570 32.500 0.069 0.000 0.714 177 K HN -0.083 nan 8.250 nan 0.000 0.440 178 R N -0.175 120.346 120.500 0.035 0.000 2.075 178 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 178 R C 1.885 178.199 176.300 0.024 0.000 1.126 178 R CA 1.904 58.021 56.100 0.028 0.000 0.963 178 R CB -0.200 30.116 30.300 0.026 0.000 0.858 178 R HN 0.163 nan 8.270 nan 0.000 0.435 179 T N 1.331 115.900 114.554 0.024 0.000 2.746 179 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 179 T C 1.483 176.195 174.700 0.020 0.000 1.039 179 T CA 1.782 63.894 62.100 0.021 0.000 1.142 179 T CB -0.169 68.712 68.868 0.021 0.000 0.866 179 T HN 0.595 nan 8.240 nan 0.000 0.444 180 E N 1.018 121.231 120.200 0.023 0.000 2.152 180 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 180 E C 2.194 178.805 176.600 0.018 0.000 0.983 180 E CA 0.714 57.126 56.400 0.020 0.000 0.818 180 E CB -0.470 29.244 29.700 0.023 0.000 0.758 180 E HN 0.318 nan 8.360 nan 0.000 0.467 181 L N 1.397 122.632 121.223 0.020 0.000 2.201 181 L HA 0.060 4.399 4.340 -0.001 0.000 0.212 181 L C 0.440 177.319 176.870 0.014 0.000 1.105 181 L CA 1.125 55.976 54.840 0.017 0.000 0.775 181 L CB -0.325 41.746 42.059 0.020 0.000 0.913 181 L HN 0.072 nan 8.230 nan 0.000 0.440 182 N N 0.000 118.709 118.700 0.015 0.000 1.763 182 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 182 N CA 0.000 53.057 53.050 0.012 0.000 0.885 182 N CB 0.000 38.495 38.487 0.013 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667