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 2ji1_1_B DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.345 177.300 0.075 0.000 1.155 2 P CA 0.000 63.146 63.100 0.077 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 3 E N -0.124 120.146 120.200 0.117 0.000 2.277 3 E HA 0.477 4.828 4.350 0.000 0.000 0.266 3 E C -0.316 176.330 176.600 0.078 0.000 0.901 3 E CA -1.048 55.396 56.400 0.073 0.000 0.782 3 E CB 2.486 32.220 29.700 0.057 0.000 1.228 3 E HN 0.332 nan 8.360 nan 0.000 0.424 4 R N 2.188 122.717 120.500 0.047 0.000 2.583 4 R HA -0.032 4.308 4.340 0.000 0.000 0.274 4 R C 0.192 176.519 176.300 0.044 0.000 0.998 4 R CA 0.880 57.004 56.100 0.040 0.000 1.081 4 R CB -0.052 30.261 30.300 0.022 0.000 0.940 4 R HN 0.776 nan 8.270 nan 0.000 0.413 5 L N -0.021 121.230 121.223 0.048 0.000 3.803 5 L HA -0.292 4.048 4.340 0.000 0.000 0.407 5 L C 0.006 176.924 176.870 0.080 0.000 0.735 5 L CA 0.846 55.716 54.840 0.051 0.000 2.621 5 L CB -1.266 40.813 42.059 0.033 0.000 1.075 5 L HN 0.752 nan 8.230 nan 0.000 0.644 6 Q N 1.052 120.907 119.800 0.092 0.000 2.392 6 Q HA 0.411 4.751 4.340 0.000 0.000 0.262 6 Q C -0.174 175.865 176.000 0.064 0.000 1.003 6 Q CA 0.034 55.877 55.803 0.067 0.000 0.888 6 Q CB 1.940 30.737 28.738 0.098 0.000 1.260 6 Q HN 0.085 nan 8.270 nan 0.000 0.435 7 V N 3.154 123.038 119.914 -0.049 0.000 2.417 7 V HA 0.341 4.461 4.120 0.000 0.000 0.291 7 V C -1.121 174.839 176.094 -0.223 0.000 1.024 7 V CA -0.638 61.620 62.300 -0.071 0.000 0.861 7 V CB 0.652 32.381 31.823 -0.156 0.000 0.985 7 V HN 0.593 nan 8.190 nan 0.000 0.436 8 Y N 3.221 123.508 120.300 -0.021 0.000 2.429 8 Y HA 0.646 5.197 4.550 0.000 0.000 0.342 8 Y C 0.122 176.010 175.900 -0.020 0.000 1.004 8 Y CA -0.720 57.376 58.100 -0.007 0.000 1.075 8 Y CB 2.052 40.509 38.460 -0.005 0.000 1.214 8 Y HN 0.502 nan 8.280 nan 0.000 0.455 9 K N 1.824 122.309 120.400 0.142 0.000 2.422 9 K HA 0.597 4.917 4.320 0.000 0.000 0.251 9 K C -1.607 175.051 176.600 0.096 0.000 0.933 9 K CA -0.698 55.643 56.287 0.091 0.000 0.798 9 K CB 1.724 34.269 32.500 0.076 0.000 1.238 9 K HN 0.821 nan 8.250 nan 0.000 0.428 10 C N 4.581 123.924 119.300 0.071 0.000 2.303 10 C HA 0.280 4.740 4.460 0.000 0.000 0.341 10 C C 1.037 176.061 174.990 0.056 0.000 1.244 10 C CA -0.254 58.799 59.018 0.058 0.000 1.765 10 C CB -0.563 27.201 27.740 0.041 0.000 2.379 10 C HN 1.009 nan 8.230 nan 0.000 0.530 11 E N 2.773 123.005 120.200 0.054 0.000 2.418 11 E HA -0.091 4.259 4.350 0.000 0.000 0.197 11 E C 1.591 178.215 176.600 0.040 0.000 1.026 11 E CA 0.757 57.187 56.400 0.049 0.000 0.862 11 E CB 0.333 30.060 29.700 0.045 0.000 0.799 11 E HN 0.798 nan 8.360 nan 0.000 0.518 12 V N 0.530 120.465 119.914 0.035 0.000 2.374 12 V HA -0.161 3.959 4.120 0.000 0.000 0.241 12 V C 2.391 178.503 176.094 0.029 0.000 1.034 12 V CA 1.602 63.919 62.300 0.029 0.000 1.037 12 V CB 0.010 31.847 31.823 0.023 0.000 0.682 12 V HN 0.561 nan 8.190 nan 0.000 0.463 13 C N -0.398 118.920 119.300 0.030 0.000 2.926 13 C HA 0.653 5.113 4.460 0.000 0.000 0.272 13 C C 1.908 176.921 174.990 0.038 0.000 1.249 13 C CA 0.007 59.043 59.018 0.030 0.000 1.691 13 C CB -0.114 27.639 27.740 0.023 0.000 1.983 13 C HN 0.928 nan 8.230 nan 0.000 0.615 14 G N 1.554 110.382 108.800 0.046 0.000 2.176 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 14 G C -0.309 174.623 174.900 0.052 0.000 0.979 14 G CA 0.164 45.298 45.100 0.057 0.000 0.641 14 G HN 0.580 nan 8.290 nan 0.000 0.530 15 N N 0.339 119.062 118.700 0.038 0.000 2.454 15 N HA 0.424 5.164 4.740 0.000 0.000 0.254 15 N C 0.278 175.805 175.510 0.028 0.000 1.228 15 N CA 0.631 53.697 53.050 0.027 0.000 0.900 15 N CB 0.521 39.018 38.487 0.017 0.000 1.089 15 N HN 0.442 nan 8.380 nan 0.000 0.449 16 I N 1.511 122.088 120.570 0.010 0.000 2.534 16 I HA 0.308 4.478 4.170 0.000 0.000 0.288 16 I C -0.250 175.843 176.117 -0.039 0.000 1.077 16 I CA -1.002 60.291 61.300 -0.013 0.000 1.051 16 I CB 1.887 39.863 38.000 -0.041 0.000 1.234 16 I HN 0.150 nan 8.210 nan 0.000 0.425 17 V N 1.827 121.732 119.914 -0.015 0.000 3.040 17 V HA 0.661 4.781 4.120 0.000 0.000 0.312 17 V C -0.947 175.144 176.094 -0.005 0.000 1.115 17 V CA -0.614 61.670 62.300 -0.026 0.000 0.998 17 V CB 2.143 33.967 31.823 0.002 0.000 1.042 17 V HN 0.841 nan 8.190 nan 0.000 0.433 18 E N 1.313 121.492 120.200 -0.036 0.000 2.199 18 E HA 0.651 5.001 4.350 0.000 0.000 0.269 18 E C -1.305 175.312 176.600 0.028 0.000 0.899 18 E CA -0.885 55.510 56.400 -0.008 0.000 0.772 18 E CB 2.306 31.957 29.700 -0.081 0.000 1.155 18 E HN 0.764 nan 8.360 nan 0.000 0.408 19 V N 6.229 126.189 119.914 0.077 0.000 2.508 19 V HA 0.042 4.162 4.120 0.000 0.000 0.281 19 V C 1.070 177.181 176.094 0.030 0.000 1.041 19 V CA 0.261 62.597 62.300 0.059 0.000 1.016 19 V CB 0.849 32.734 31.823 0.102 0.000 0.984 19 V HN 0.799 nan 8.190 nan 0.000 0.478 20 L N 3.132 124.362 121.223 0.012 0.000 2.425 20 L HA 0.306 4.647 4.340 0.000 0.000 0.215 20 L C 0.736 177.610 176.870 0.007 0.000 1.065 20 L CA 0.508 55.352 54.840 0.006 0.000 0.842 20 L CB 0.152 42.210 42.059 -0.001 0.000 1.033 20 L HN 0.710 nan 8.230 nan 0.000 0.474 21 N N -0.405 118.298 118.700 0.004 0.000 2.454 21 N HA 0.415 5.155 4.740 0.000 0.000 0.291 21 N C -0.234 175.277 175.510 0.001 0.000 1.079 21 N CA -0.242 52.810 53.050 0.002 0.000 0.893 21 N CB 1.736 40.221 38.487 -0.003 0.000 1.512 21 N HN 0.046 nan 8.380 nan 0.000 0.497 22 G N 0.652 109.455 108.800 0.006 0.000 2.616 22 G HA2 0.616 4.576 3.960 0.000 0.000 0.268 22 G HA3 0.616 4.576 3.960 0.000 0.000 0.268 22 G C -0.044 174.852 174.900 -0.007 0.000 1.213 22 G CA 0.099 45.202 45.100 0.005 0.000 0.926 22 G HN 0.732 nan 8.290 nan 0.000 0.523 23 G N -1.660 107.132 108.800 -0.012 0.000 2.488 23 G HA2 0.417 4.377 3.960 0.000 0.000 0.301 23 G HA3 0.417 4.377 3.960 0.000 0.000 0.301 23 G C 0.456 175.344 174.900 -0.020 0.000 1.339 23 G CA -0.073 45.017 45.100 -0.018 0.000 0.803 23 G HN 1.120 nan 8.290 nan 0.000 0.482 24 I N -1.347 119.210 120.570 -0.020 0.000 3.603 24 I HA 0.395 4.565 4.170 0.000 0.000 0.297 24 I C 1.051 177.151 176.117 -0.030 0.000 1.269 24 I CA 0.230 61.519 61.300 -0.019 0.000 1.361 24 I CB 0.073 38.065 38.000 -0.012 0.000 1.063 24 I HN 0.475 nan 8.210 nan 0.000 0.448 25 G N 1.602 110.377 108.800 -0.042 0.000 2.442 25 G HA2 0.213 4.173 3.960 0.000 0.000 0.249 25 G HA3 0.213 4.173 3.960 0.000 0.000 0.249 25 G C -0.733 174.118 174.900 -0.081 0.000 1.263 25 G CA -0.191 44.878 45.100 -0.053 0.000 0.846 25 G HN 0.253 nan 8.290 nan 0.000 0.555 26 E N 1.235 121.391 120.200 -0.075 0.000 2.194 26 E HA 0.203 4.553 4.350 0.000 0.000 0.284 26 E C 0.603 177.124 176.600 -0.131 0.000 1.035 26 E CA -0.431 55.908 56.400 -0.102 0.000 0.836 26 E CB 1.276 30.943 29.700 -0.054 0.000 1.070 26 E HN 0.443 nan 8.360 nan 0.000 0.401 27 L N 2.795 123.881 121.223 -0.229 0.000 2.455 27 L HA 0.255 4.595 4.340 0.000 0.000 0.272 27 L C 0.029 176.828 176.870 -0.120 0.000 1.174 27 L CA -0.088 54.626 54.840 -0.209 0.000 0.869 27 L CB 0.360 42.206 42.059 -0.355 0.000 1.130 27 L HN 0.302 nan 8.230 nan 0.000 0.474 28 V N 2.563 122.432 119.914 -0.074 0.000 2.823 28 V HA 0.533 4.653 4.120 0.000 0.000 0.312 28 V C -0.623 175.457 176.094 -0.023 0.000 1.072 28 V CA -0.587 61.691 62.300 -0.037 0.000 0.937 28 V CB 2.267 34.072 31.823 -0.029 0.000 1.013 28 V HN 0.916 nan 8.190 nan 0.000 0.430 29 C N 3.171 122.467 119.300 -0.007 0.000 3.006 29 C HA 0.532 4.992 4.460 0.000 0.000 0.359 29 C C 0.532 175.526 174.990 0.007 0.000 1.103 29 C CA -0.461 58.557 59.018 -0.000 0.000 1.286 29 C CB 0.238 27.982 27.740 0.007 0.000 1.694 29 C HN 1.209 nan 8.230 nan 0.000 0.511 30 C N 5.563 124.866 119.300 0.005 0.000 4.167 30 C HA -0.120 4.341 4.460 0.000 0.000 0.302 30 C C 0.892 175.886 174.990 0.007 0.000 1.384 30 C CA 1.232 60.255 59.018 0.008 0.000 2.041 30 C CB -2.738 25.010 27.740 0.013 0.000 1.303 30 C HN 1.101 nan 8.230 nan 0.000 0.718 31 N N -0.932 117.770 118.700 0.003 0.000 2.753 31 N HA -0.220 4.520 4.740 0.000 0.000 0.251 31 N C -0.023 175.490 175.510 0.005 0.000 1.097 31 N CA 2.104 55.156 53.050 0.003 0.000 0.786 31 N CB -0.632 37.858 38.487 0.004 0.000 1.137 31 N HN 1.090 nan 8.380 nan 0.000 0.566 32 Q N -1.417 118.388 119.800 0.007 0.000 2.418 32 Q HA 0.517 4.857 4.340 0.000 0.000 0.282 32 Q C -1.777 174.231 176.000 0.013 0.000 1.044 32 Q CA -0.917 54.893 55.803 0.011 0.000 0.813 32 Q CB 1.336 30.084 28.738 0.017 0.000 1.428 32 Q HN -0.168 nan 8.270 nan 0.000 0.402 33 D N 2.228 122.638 120.400 0.016 0.000 2.458 33 D HA 0.121 4.762 4.640 0.000 0.000 0.243 33 D C -0.029 176.300 176.300 0.048 0.000 1.146 33 D CA 0.674 54.685 54.000 0.019 0.000 0.877 33 D CB 0.525 41.341 40.800 0.027 0.000 1.176 33 D HN 0.425 nan 8.370 nan 0.000 0.461 34 M N 1.554 121.185 119.600 0.051 0.000 2.248 34 M HA 0.029 4.510 4.480 0.000 0.000 0.337 34 M C 0.773 177.208 176.300 0.225 0.000 1.121 34 M CA 0.245 55.615 55.300 0.117 0.000 1.155 34 M CB 0.596 33.261 32.600 0.109 0.000 1.514 34 M HN 0.104 nan 8.290 nan 0.000 0.452 35 K N 2.650 123.165 120.400 0.192 0.000 2.234 35 K HA 0.281 4.601 4.320 0.000 0.000 0.282 35 K C -1.044 175.608 176.600 0.087 0.000 1.039 35 K CA -0.717 55.660 56.287 0.149 0.000 0.928 35 K CB 0.796 33.343 32.500 0.079 0.000 1.039 35 K HN 0.506 nan 8.250 nan 0.000 0.470 36 L N 5.438 126.638 121.223 -0.037 0.000 2.410 36 L HA 0.138 4.479 4.340 0.000 0.000 0.273 36 L C -0.524 176.217 176.870 -0.215 0.000 1.144 36 L CA 0.498 55.071 54.840 -0.445 0.000 0.863 36 L CB 0.527 42.387 42.059 -0.332 0.000 1.140 36 L HN 0.663 nan 8.230 nan 0.000 0.463 37 M N 4.624 124.103 119.600 -0.201 0.000 2.923 37 M HA 0.232 4.712 4.480 0.000 0.000 0.311 37 M C 0.163 176.488 176.300 0.042 0.000 1.376 37 M CA 0.132 55.426 55.300 -0.010 0.000 1.468 37 M CB -0.650 32.004 32.600 0.090 0.000 1.151 37 M HN 0.580 nan 8.290 nan 0.000 0.517 38 S N 1.926 117.594 115.700 -0.054 0.000 2.549 38 S HA 0.176 4.646 4.470 0.000 0.000 0.279 38 S C 0.336 174.831 174.600 -0.176 0.000 1.321 38 S CA -0.459 57.683 58.200 -0.097 0.000 1.054 38 S CB 0.498 63.627 63.200 -0.117 0.000 0.899 38 S HN 0.474 nan 8.310 nan 0.000 0.497 39 E N 2.360 122.407 120.200 -0.256 0.000 2.392 39 E HA 0.139 4.489 4.350 0.000 0.000 0.264 39 E C 0.181 176.462 176.600 -0.532 0.000 1.024 39 E CA -0.109 56.031 56.400 -0.434 0.000 0.903 39 E CB 0.068 29.511 29.700 -0.430 0.000 0.963 39 E HN 0.508 nan 8.360 nan 0.000 0.432 40 N N 0.611 118.727 118.700 -0.973 0.000 2.727 40 N HA -0.197 4.543 4.740 0.000 0.000 0.249 40 N C 0.107 175.155 175.510 -0.769 0.000 1.048 40 N CA 1.433 53.758 53.050 -1.209 0.000 0.714 40 N CB -1.715 36.501 38.487 -0.452 0.000 0.959 40 N HN 0.672 nan 8.380 nan 0.000 0.544 41 T N -5.967 108.176 114.554 -0.685 0.000 2.969 41 T HA 0.272 4.623 4.350 0.000 0.000 0.250 41 T C 0.640 175.212 174.700 -0.212 0.000 1.021 41 T CA 0.014 61.916 62.100 -0.330 0.000 1.003 41 T CB 0.405 69.138 68.868 -0.224 0.000 1.040 41 T HN -0.007 nan 8.240 nan 0.000 0.492 42 V N 3.205 122.977 119.914 -0.236 0.000 2.686 42 V HA 0.276 4.396 4.120 0.000 0.000 0.295 42 V C 0.310 176.504 176.094 0.165 0.000 1.055 42 V CA -0.668 61.641 62.300 0.015 0.000 1.050 42 V CB 1.105 32.997 31.823 0.114 0.000 0.984 42 V HN 0.401 nan 8.190 nan 0.000 0.482 43 D N 3.521 123.989 120.400 0.113 0.000 2.416 43 D HA 0.478 5.118 4.640 0.000 0.000 0.240 43 D C -0.061 176.278 176.300 0.064 0.000 1.250 43 D CA 0.338 54.397 54.000 0.099 0.000 0.967 43 D CB 0.365 41.197 40.800 0.053 0.000 1.059 43 D HN 0.749 nan 8.370 nan 0.000 0.512 44 A N 2.161 125.002 122.820 0.036 0.000 2.569 44 A HA 0.759 5.079 4.320 0.000 0.000 0.290 44 A C -0.670 176.746 177.584 -0.280 0.000 1.136 44 A CA -0.521 51.342 52.037 -0.289 0.000 0.710 44 A CB 1.133 19.680 19.000 -0.754 0.000 1.303 44 A HN 0.477 nan 8.150 nan 0.000 0.413 45 A N 0.740 123.405 122.820 -0.259 0.000 2.505 45 A HA 0.327 4.647 4.320 0.000 0.000 0.271 45 A C 0.887 178.373 177.584 -0.164 0.000 1.112 45 A CA 0.242 52.201 52.037 -0.130 0.000 0.781 45 A CB -0.386 18.567 19.000 -0.078 0.000 1.059 45 A HN 0.776 nan 8.150 nan 0.000 0.508 46 K N 1.618 121.908 120.400 -0.183 0.000 2.097 46 K HA -0.151 4.169 4.320 0.000 0.000 0.206 46 K C 1.743 178.248 176.600 -0.157 0.000 1.049 46 K CA 1.489 57.646 56.287 -0.216 0.000 0.933 46 K CB 0.098 32.566 32.500 -0.052 0.000 0.717 46 K HN 0.923 nan 8.250 nan 0.000 0.442 47 E N 1.642 121.779 120.200 -0.106 0.000 2.409 47 E HA -0.186 4.164 4.350 0.000 0.000 0.198 47 E C 0.891 177.416 176.600 -0.126 0.000 1.024 47 E CA 1.267 57.612 56.400 -0.091 0.000 0.861 47 E CB 0.065 29.725 29.700 -0.066 0.000 0.788 47 E HN 0.274 nan 8.360 nan 0.000 0.521 48 K N -0.918 119.376 120.400 -0.176 0.000 2.360 48 K HA 0.147 4.467 4.320 0.000 0.000 0.196 48 K C 0.924 177.233 176.600 -0.486 0.000 1.049 48 K CA 0.267 56.391 56.287 -0.271 0.000 1.049 48 K CB 0.364 32.684 32.500 -0.301 0.000 0.881 48 K HN 0.179 nan 8.250 nan 0.000 0.542 49 H N -0.765 118.056 119.070 -0.415 0.000 2.800 49 H HA 0.153 4.710 4.556 0.001 0.000 0.257 49 H C 0.027 175.097 175.328 -0.430 0.000 0.967 49 H CA -0.195 55.464 56.048 -0.649 0.000 1.192 49 H CB 0.781 29.627 29.762 -1.526 0.000 1.441 49 H HN -0.217 nan 8.280 nan 0.000 0.461 50 V N 4.401 124.202 119.914 -0.188 0.000 2.479 50 V HA 0.091 4.211 4.120 0.000 0.000 0.281 50 V C -2.059 174.044 176.094 0.016 0.000 1.031 50 V CA -1.457 60.868 62.300 0.041 0.000 1.038 50 V CB 0.816 32.681 31.823 0.070 0.000 0.981 50 V HN 0.114 nan 8.190 nan 0.000 0.478 51 P HA 0.131 nan 4.420 nan 0.000 0.268 51 P C -0.735 176.585 177.300 0.033 0.000 1.205 51 P CA 0.023 63.148 63.100 0.041 0.000 0.771 51 P CB 0.552 32.292 31.700 0.066 0.000 0.858 52 V N 5.314 125.247 119.914 0.031 0.000 2.357 52 V HA 0.316 4.437 4.120 0.000 0.000 0.284 52 V C 0.332 176.459 176.094 0.055 0.000 1.018 52 V CA -0.423 61.896 62.300 0.033 0.000 0.841 52 V CB 0.989 32.825 31.823 0.021 0.000 0.991 52 V HN 0.387 nan 8.190 nan 0.000 0.437 53 I N 4.449 125.052 120.570 0.056 0.000 2.315 53 I HA 0.412 4.582 4.170 0.000 0.000 0.291 53 I C 0.280 176.474 176.117 0.129 0.000 1.006 53 I CA -0.022 61.331 61.300 0.088 0.000 1.265 53 I CB 1.075 39.090 38.000 0.025 0.000 1.387 53 I HN 0.629 nan 8.210 nan 0.000 0.475 54 E N 7.265 127.571 120.200 0.176 0.000 2.165 54 E HA 0.245 4.595 4.350 0.000 0.000 0.266 54 E C -0.887 175.836 176.600 0.204 0.000 0.889 54 E CA -0.890 55.601 56.400 0.152 0.000 0.756 54 E CB 1.475 31.231 29.700 0.093 0.000 1.131 54 E HN 0.419 nan 8.360 nan 0.000 0.411 55 K N 5.743 126.236 120.400 0.155 0.000 2.339 55 K HA 0.264 4.584 4.320 0.000 0.000 0.286 55 K C -0.024 176.523 176.600 -0.087 0.000 1.050 55 K CA -0.220 56.057 56.287 -0.016 0.000 0.956 55 K CB 0.407 32.905 32.500 -0.004 0.000 0.990 55 K HN 0.520 nan 8.250 nan 0.000 0.475 56 I N -0.807 119.654 120.570 -0.181 0.000 3.206 56 I HA 0.405 4.575 4.170 0.000 0.000 0.313 56 I C -0.497 175.533 176.117 -0.144 0.000 1.103 56 I CA -1.144 60.091 61.300 -0.109 0.000 0.985 56 I CB 1.697 39.663 38.000 -0.056 0.000 1.240 56 I HN 0.429 nan 8.210 nan 0.000 0.464 57 D N 1.967 122.316 120.400 -0.085 0.000 2.358 57 D HA 0.287 4.927 4.640 0.000 0.000 0.258 57 D C 1.010 177.268 176.300 -0.070 0.000 1.223 57 D CA 1.680 55.636 54.000 -0.074 0.000 0.886 57 D CB 0.987 41.762 40.800 -0.042 0.000 1.120 57 D HN 1.002 nan 8.370 nan 0.000 0.482 58 G N 2.289 111.039 108.800 -0.084 0.000 2.176 58 G HA2 -0.116 3.845 3.960 0.000 0.000 0.253 58 G HA3 -0.116 3.845 3.960 0.000 0.000 0.253 58 G C 0.631 175.498 174.900 -0.055 0.000 0.979 58 G CA 0.182 45.251 45.100 -0.050 0.000 0.641 58 G HN 1.037 nan 8.290 nan 0.000 0.530 59 G N -1.598 107.106 108.800 -0.161 0.000 2.441 59 G HA2 0.599 4.559 3.960 0.000 0.000 0.225 59 G HA3 0.599 4.559 3.960 0.000 0.000 0.225 59 G C -1.567 173.083 174.900 -0.417 0.000 1.200 59 G CA -0.077 44.933 45.100 -0.150 0.000 0.947 59 G HN 0.828 nan 8.290 nan 0.000 0.484 60 Y N -0.676 119.704 120.300 0.132 0.000 2.534 60 Y HA 0.682 5.233 4.550 0.001 0.000 0.345 60 Y C 0.021 176.014 175.900 0.155 0.000 1.031 60 Y CA -0.754 57.427 58.100 0.134 0.000 1.022 60 Y CB 2.654 41.200 38.460 0.144 0.000 1.292 60 Y HN 0.466 nan 8.280 nan 0.000 0.459 61 K N 1.891 122.447 120.400 0.260 0.000 2.244 61 K HA 0.845 5.165 4.320 0.000 0.000 0.260 61 K C -1.748 174.962 176.600 0.183 0.000 0.951 61 K CA -0.581 55.799 56.287 0.155 0.000 0.826 61 K CB 1.130 33.677 32.500 0.078 0.000 1.108 61 K HN 0.545 nan 8.250 nan 0.000 0.433 62 V N 5.078 125.094 119.914 0.169 0.000 2.540 62 V HA 0.582 4.702 4.120 0.000 0.000 0.302 62 V C -0.387 175.764 176.094 0.095 0.000 1.035 62 V CA -0.839 61.559 62.300 0.164 0.000 0.873 62 V CB 1.615 33.598 31.823 0.267 0.000 0.992 62 V HN 0.958 nan 8.190 nan 0.000 0.428 63 K N 2.857 123.295 120.400 0.064 0.000 2.375 63 K HA 0.880 5.200 4.320 0.000 0.000 0.249 63 K C -1.739 174.866 176.600 0.008 0.000 0.942 63 K CA -0.886 55.419 56.287 0.030 0.000 0.806 63 K CB 2.601 35.111 32.500 0.017 0.000 1.227 63 K HN 0.276 nan 8.250 nan 0.000 0.430 64 V N 2.248 122.149 119.914 -0.020 0.000 2.325 64 V HA 0.483 4.604 4.120 0.000 0.000 0.280 64 V C 0.065 176.112 176.094 -0.079 0.000 1.016 64 V CA -0.170 62.088 62.300 -0.070 0.000 0.818 64 V CB 0.536 32.287 31.823 -0.120 0.000 1.019 64 V HN 1.070 nan 8.190 nan 0.000 0.434 65 G N 2.710 111.458 108.800 -0.087 0.000 3.377 65 G HA2 0.563 4.523 3.960 0.000 0.000 0.182 65 G HA3 0.563 4.523 3.960 0.000 0.000 0.182 65 G C 1.061 175.930 174.900 -0.051 0.000 1.166 65 G CA 0.392 45.445 45.100 -0.077 0.000 0.771 65 G HN 0.624 nan 8.290 nan 0.000 0.701 66 A N -1.110 121.680 122.820 -0.051 0.000 1.972 66 A HA 0.350 4.670 4.320 0.000 0.000 0.219 66 A C 0.780 178.339 177.584 -0.042 0.000 1.169 66 A CA 1.294 53.310 52.037 -0.035 0.000 0.635 66 A CB -0.434 18.546 19.000 -0.032 0.000 0.810 66 A HN 0.579 nan 8.150 nan 0.000 0.446 67 V N 0.063 119.940 119.914 -0.061 0.000 2.448 67 V HA 0.562 4.682 4.120 0.000 0.000 0.295 67 V C 0.465 176.513 176.094 -0.077 0.000 1.025 67 V CA -0.812 61.449 62.300 -0.066 0.000 0.859 67 V CB 1.027 32.803 31.823 -0.078 0.000 0.988 67 V HN 0.492 nan 8.190 nan 0.000 0.431 68 A N 4.323 127.107 122.820 -0.061 0.000 2.561 68 A HA 0.109 4.429 4.320 0.000 0.000 0.251 68 A C 0.391 177.928 177.584 -0.078 0.000 1.062 68 A CA 0.252 52.258 52.037 -0.053 0.000 0.761 68 A CB -0.425 18.551 19.000 -0.039 0.000 0.986 68 A HN 0.939 nan 8.150 nan 0.000 0.510 69 H N 3.300 122.256 119.070 -0.190 0.000 2.690 69 H HA 0.235 4.791 4.556 -0.000 0.000 0.365 69 H C -2.337 172.861 175.328 -0.215 0.000 1.142 69 H CA -1.321 54.565 56.048 -0.270 0.000 1.417 69 H CB 0.669 30.206 29.762 -0.375 0.000 1.446 69 H HN 0.357 nan 8.280 nan 0.000 0.599 70 P HA 0.026 nan 4.420 nan 0.000 0.269 70 P C -0.158 177.128 177.300 -0.022 0.000 1.215 70 P CA 0.107 63.026 63.100 -0.301 0.000 0.780 70 P CB 0.504 31.917 31.700 -0.478 0.000 0.898 71 M N 1.453 121.064 119.600 0.019 0.000 3.053 71 M HA 0.226 4.706 4.480 0.000 0.000 0.293 71 M C -0.349 175.978 176.300 0.045 0.000 1.470 71 M CA -0.038 55.325 55.300 0.103 0.000 0.582 71 M CB 0.086 32.732 32.600 0.076 0.000 1.435 71 M HN 0.341 nan 8.290 nan 0.000 0.451 72 E N 0.142 120.387 120.200 0.075 0.000 2.227 72 E HA 0.220 4.571 4.350 0.000 0.000 0.268 72 E C 0.716 177.337 176.600 0.035 0.000 0.990 72 E CA -0.497 55.931 56.400 0.045 0.000 0.856 72 E CB 1.845 31.591 29.700 0.077 0.000 1.159 72 E HN 0.409 nan 8.360 nan 0.000 0.401 73 E N 1.253 121.442 120.200 -0.018 0.000 2.114 73 E HA -0.313 4.038 4.350 0.000 0.000 0.199 73 E C 1.664 178.325 176.600 0.102 0.000 1.008 73 E CA 2.137 58.509 56.400 -0.048 0.000 0.810 73 E CB 0.032 29.720 29.700 -0.021 0.000 0.739 73 E HN 0.451 nan 8.360 nan 0.000 0.456 74 K N 0.352 120.851 120.400 0.165 0.000 2.374 74 K HA 0.048 4.368 4.320 0.000 0.000 0.196 74 K C 0.120 176.911 176.600 0.319 0.000 1.023 74 K CA 0.754 57.168 56.287 0.212 0.000 1.103 74 K CB -0.038 32.538 32.500 0.126 0.000 0.848 74 K HN 0.473 nan 8.250 nan 0.000 0.528 75 H N -0.681 118.547 119.070 0.263 0.000 3.287 75 H HA 0.453 5.009 4.556 0.000 0.000 0.329 75 H C -1.887 173.681 175.328 0.400 0.000 1.130 75 H CA -0.950 55.248 56.048 0.250 0.000 1.593 75 H CB 0.703 30.552 29.762 0.146 0.000 1.916 75 H HN 0.329 nan 8.280 nan 0.000 0.503 76 Y N 2.831 123.249 120.300 0.197 0.000 2.689 76 Y HA 0.436 4.987 4.550 0.001 0.000 0.333 76 Y C -1.918 173.976 175.900 -0.009 0.000 1.208 76 Y CA -1.702 56.445 58.100 0.079 0.000 1.055 76 Y CB 0.652 39.154 38.460 0.070 0.000 1.304 76 Y HN 0.201 nan 8.280 nan 0.000 0.455 77 I N 3.336 123.845 120.570 -0.101 0.000 2.379 77 I HA 0.168 4.338 4.170 0.000 0.000 0.290 77 I C 0.876 176.904 176.117 -0.148 0.000 1.063 77 I CA 0.096 61.231 61.300 -0.276 0.000 1.351 77 I CB 1.071 38.931 38.000 -0.234 0.000 1.410 77 I HN 0.880 nan 8.210 nan 0.000 0.505 78 Q N 5.131 124.740 119.800 -0.318 0.000 2.172 78 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 78 Q C -0.508 175.722 176.000 0.383 0.000 0.964 78 Q CA 1.293 57.095 55.803 -0.002 0.000 0.855 78 Q CB 0.249 28.983 28.738 -0.007 0.000 0.918 78 Q HN 0.794 nan 8.270 nan 0.000 0.444 79 W N -1.491 119.893 121.300 0.140 0.000 3.057 79 W HA 0.620 5.281 4.660 0.000 0.000 0.328 79 W C -2.048 174.505 176.519 0.057 0.000 1.232 79 W CA -0.952 56.415 57.345 0.036 0.000 1.187 79 W CB 0.414 29.737 29.460 -0.229 0.000 1.417 79 W HN -0.295 nan 8.180 nan 0.000 0.569 80 I N 2.041 122.818 120.570 0.346 0.000 2.498 80 I HA 0.373 4.543 4.170 0.000 0.000 0.290 80 I C -0.654 175.726 176.117 0.438 0.000 1.032 80 I CA -0.953 60.548 61.300 0.334 0.000 1.073 80 I CB 2.156 40.334 38.000 0.296 0.000 1.251 80 I HN 0.624 nan 8.210 nan 0.000 0.426 81 E N 6.226 126.621 120.200 0.324 0.000 2.266 81 E HA 0.558 4.908 4.350 0.000 0.000 0.268 81 E C -1.980 174.525 176.600 -0.159 0.000 0.879 81 E CA -0.823 55.642 56.400 0.108 0.000 0.762 81 E CB 2.668 32.466 29.700 0.163 0.000 1.199 81 E HN 0.424 nan 8.360 nan 0.000 0.422 82 L N 5.216 126.120 121.223 -0.531 0.000 2.333 82 L HA 0.453 4.793 4.340 0.000 0.000 0.280 82 L C -1.597 175.035 176.870 -0.396 0.000 1.004 82 L CA -0.462 54.014 54.840 -0.606 0.000 0.820 82 L CB 1.317 42.685 42.059 -1.152 0.000 1.247 82 L HN 0.585 nan 8.230 nan 0.000 0.416 83 L N 5.527 126.585 121.223 -0.274 0.000 2.287 83 L HA 0.870 5.210 4.340 0.000 0.000 0.287 83 L C -0.346 176.391 176.870 -0.221 0.000 1.022 83 L CA -0.567 54.151 54.840 -0.204 0.000 0.814 83 L CB 1.551 43.536 42.059 -0.124 0.000 1.217 83 L HN 0.769 nan 8.230 nan 0.000 0.420 84 A N 2.547 125.234 122.820 -0.221 0.000 2.442 84 A HA 0.598 4.918 4.320 0.000 0.000 0.284 84 A C -0.307 177.196 177.584 -0.135 0.000 1.058 84 A CA -0.481 51.443 52.037 -0.187 0.000 0.738 84 A CB 1.020 19.886 19.000 -0.223 0.000 1.242 84 A HN 0.840 nan 8.150 nan 0.000 0.421 85 D N 1.163 121.508 120.400 -0.091 0.000 3.996 85 D HA -0.196 4.444 4.640 0.000 0.000 0.140 85 D C -0.123 176.145 176.300 -0.054 0.000 0.829 85 D CA 1.867 55.831 54.000 -0.060 0.000 1.111 85 D CB -0.386 40.384 40.800 -0.049 0.000 0.516 85 D HN 0.626 nan 8.370 nan 0.000 0.517 86 D N 1.729 122.103 120.400 -0.042 0.000 2.501 86 D HA 0.197 4.838 4.640 0.000 0.000 0.226 86 D C -0.260 176.028 176.300 -0.019 0.000 1.198 86 D CA 0.157 54.142 54.000 -0.024 0.000 0.830 86 D CB 0.249 41.045 40.800 -0.007 0.000 1.014 86 D HN 0.145 nan 8.370 nan 0.000 0.496 87 K N -0.267 120.095 120.400 -0.063 0.000 2.164 87 K HA 0.545 4.866 4.320 0.000 0.000 0.258 87 K C -0.708 175.838 176.600 -0.089 0.000 0.951 87 K CA -0.523 55.723 56.287 -0.068 0.000 0.844 87 K CB 2.347 34.698 32.500 -0.250 0.000 1.099 87 K HN -0.110 nan 8.250 nan 0.000 0.435 88 C N 3.441 122.774 119.300 0.055 0.000 2.949 88 C HA 0.306 4.766 4.460 0.000 0.000 0.306 88 C C -1.188 173.933 174.990 0.219 0.000 1.045 88 C CA -1.136 57.908 59.018 0.044 0.000 1.414 88 C CB -0.833 26.920 27.740 0.021 0.000 1.854 88 C HN 0.631 nan 8.230 nan 0.000 0.487 89 Y N 1.511 121.720 120.300 -0.153 0.000 2.327 89 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 89 Y C 0.955 176.808 175.900 -0.079 0.000 1.035 89 Y CA -0.329 57.715 58.100 -0.094 0.000 1.165 89 Y CB 1.085 39.495 38.460 -0.082 0.000 1.181 89 Y HN 0.437 nan 8.280 nan 0.000 0.494 90 T N 3.877 118.512 114.554 0.135 0.000 2.829 90 T HA 0.338 4.688 4.350 0.000 0.000 0.280 90 T C -0.724 174.016 174.700 0.067 0.000 0.999 90 T CA -0.804 61.306 62.100 0.015 0.000 0.983 90 T CB 1.409 70.067 68.868 -0.350 0.000 0.968 90 T HN 0.385 nan 8.240 nan 0.000 0.446 91 Q N 2.925 122.810 119.800 0.142 0.000 2.381 91 Q HA 0.500 4.840 4.340 0.000 0.000 0.263 91 Q C -1.547 174.497 176.000 0.074 0.000 1.030 91 Q CA -0.488 55.386 55.803 0.117 0.000 0.772 91 Q CB 0.090 28.886 28.738 0.097 0.000 1.232 91 Q HN 0.498 nan 8.270 nan 0.000 0.476 92 F N 3.070 123.152 119.950 0.220 0.000 2.418 92 F HA 0.398 4.925 4.527 0.000 0.000 0.341 92 F C 0.214 176.145 175.800 0.219 0.000 1.120 92 F CA -0.055 58.103 58.000 0.264 0.000 1.232 92 F CB 0.592 39.709 39.000 0.195 0.000 1.175 92 F HN 0.429 nan 8.300 nan 0.000 0.569 93 L N 1.787 123.283 121.223 0.456 0.000 2.256 93 L HA 0.635 4.976 4.340 0.000 0.000 0.261 93 L C -0.777 176.296 176.870 0.338 0.000 1.022 93 L CA -1.172 53.861 54.840 0.321 0.000 0.828 93 L CB 2.239 44.458 42.059 0.267 0.000 1.374 93 L HN 0.491 nan 8.230 nan 0.000 0.436 94 K N 0.281 120.803 120.400 0.204 0.000 2.477 94 K HA 0.482 4.802 4.320 0.000 0.000 0.255 94 K C -2.692 173.865 176.600 -0.072 0.000 0.952 94 K CA -1.835 54.485 56.287 0.054 0.000 0.826 94 K CB 2.072 34.584 32.500 0.021 0.000 1.331 94 K HN 0.156 nan 8.250 nan 0.000 0.437 95 P HA -0.036 nan 4.420 nan 0.000 0.266 95 P C 0.559 177.794 177.300 -0.108 0.000 1.195 95 P CA 1.083 64.011 63.100 -0.285 0.000 0.768 95 P CB 0.548 32.001 31.700 -0.411 0.000 0.838 96 G N 1.128 109.899 108.800 -0.049 0.000 2.258 96 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 96 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 96 G C 0.124 175.021 174.900 -0.005 0.000 1.006 96 G CA -0.321 44.763 45.100 -0.026 0.000 0.620 96 G HN 0.571 nan 8.290 nan 0.000 0.511 97 Q N 0.628 120.433 119.800 0.010 0.000 2.317 97 Q HA 0.665 5.005 4.340 0.000 0.000 0.229 97 Q C 0.534 176.550 176.000 0.027 0.000 0.984 97 Q CA -0.093 55.724 55.803 0.023 0.000 0.911 97 Q CB 1.224 29.988 28.738 0.043 0.000 1.217 97 Q HN 0.769 nan 8.270 nan 0.000 0.501 98 A N 2.484 125.316 122.820 0.020 0.000 2.425 98 A HA 0.254 4.574 4.320 0.000 0.000 0.249 98 A C -1.989 175.610 177.584 0.025 0.000 1.084 98 A CA -1.227 50.819 52.037 0.015 0.000 0.781 98 A CB -0.209 18.794 19.000 0.005 0.000 1.019 98 A HN 0.465 nan 8.150 nan 0.000 0.490 99 P HA 0.147 nan 4.420 nan 0.000 0.230 99 P C -0.805 176.502 177.300 0.011 0.000 1.791 99 P CA 0.336 63.448 63.100 0.020 0.000 1.020 99 P CB -0.596 31.109 31.700 0.009 0.000 1.977 100 E N 0.892 121.102 120.200 0.016 0.000 2.445 100 E HA 0.830 5.180 4.350 0.000 0.000 0.279 100 E C -1.801 174.788 176.600 -0.018 0.000 1.018 100 E CA -1.412 54.993 56.400 0.009 0.000 0.816 100 E CB 1.743 31.443 29.700 0.000 0.000 1.356 100 E HN 0.075 nan 8.360 nan 0.000 0.462 101 A N 0.619 123.402 122.820 -0.061 0.000 2.604 101 A HA 0.624 4.944 4.320 0.000 0.000 0.295 101 A C -1.575 175.798 177.584 -0.351 0.000 1.067 101 A CA -0.703 51.189 52.037 -0.243 0.000 0.683 101 A CB 1.978 20.785 19.000 -0.323 0.000 1.281 101 A HN 0.348 nan 8.150 nan 0.000 0.407 102 V N 1.069 120.684 119.914 -0.498 0.000 2.540 102 V HA 0.682 4.802 4.120 0.000 0.000 0.302 102 V C -1.439 174.367 176.094 -0.480 0.000 1.035 102 V CA -0.282 61.824 62.300 -0.324 0.000 0.873 102 V CB 1.264 33.010 31.823 -0.129 0.000 0.992 102 V HN 0.680 nan 8.190 nan 0.000 0.428 103 F N 4.360 124.400 119.950 0.150 0.000 2.518 103 F HA 0.587 5.114 4.527 0.000 0.000 0.323 103 F C -0.132 175.774 175.800 0.177 0.000 1.129 103 F CA -0.684 57.438 58.000 0.202 0.000 0.920 103 F CB 1.665 40.803 39.000 0.229 0.000 1.160 103 F HN 0.168 nan 8.300 nan 0.000 0.440 104 L N 5.700 127.127 121.223 0.341 0.000 2.259 104 L HA 0.632 4.972 4.340 0.000 0.000 0.288 104 L C -0.444 176.578 176.870 0.254 0.000 1.051 104 L CA -0.251 54.721 54.840 0.221 0.000 0.824 104 L CB 1.013 43.163 42.059 0.151 0.000 1.206 104 L HN 0.657 nan 8.230 nan 0.000 0.429 105 I N 1.375 122.050 120.570 0.174 0.000 2.908 105 I HA 0.395 4.565 4.170 0.000 0.000 0.300 105 I C -0.650 175.515 176.117 0.079 0.000 1.385 105 I CA -0.328 61.039 61.300 0.112 0.000 1.004 105 I CB 2.333 40.330 38.000 -0.005 0.000 1.309 105 I HN 0.564 nan 8.210 nan 0.000 0.449 106 E N 4.993 125.224 120.200 0.052 0.000 2.055 106 E HA 0.792 5.142 4.350 0.000 0.000 0.274 106 E C -0.890 175.741 176.600 0.051 0.000 0.949 106 E CA -0.031 56.395 56.400 0.044 0.000 0.775 106 E CB 1.555 31.273 29.700 0.029 0.000 1.097 106 E HN 1.096 nan 8.360 nan 0.000 0.404 107 A N 0.947 123.830 122.820 0.104 0.000 2.547 107 A HA 0.711 5.031 4.320 0.000 0.000 0.300 107 A C 0.772 178.457 177.584 0.169 0.000 1.061 107 A CA 0.175 52.268 52.037 0.093 0.000 0.808 107 A CB 0.787 19.809 19.000 0.036 0.000 1.304 107 A HN 1.485 nan 8.150 nan 0.000 0.393 108 A N 1.896 124.776 122.820 0.101 0.000 1.929 108 A HA 0.191 4.511 4.320 0.000 0.000 0.216 108 A C 0.942 178.580 177.584 0.090 0.000 1.176 108 A CA 1.252 53.358 52.037 0.116 0.000 0.628 108 A CB -0.077 18.959 19.000 0.059 0.000 0.816 108 A HN 0.622 nan 8.150 nan 0.000 0.444 109 K N 0.218 120.627 120.400 0.015 0.000 2.307 109 K HA 0.513 4.833 4.320 0.000 0.000 0.263 109 K C -1.037 175.488 176.600 -0.125 0.000 0.973 109 K CA -0.421 55.837 56.287 -0.048 0.000 0.846 109 K CB 2.155 34.632 32.500 -0.038 0.000 1.100 109 K HN 0.241 nan 8.250 nan 0.000 0.438 110 V N -0.768 119.012 119.914 -0.223 0.000 3.130 110 V HA 0.674 4.794 4.120 0.000 0.000 0.310 110 V C -0.901 175.048 176.094 -0.241 0.000 1.158 110 V CA -0.905 61.217 62.300 -0.296 0.000 1.029 110 V CB 2.128 33.620 31.823 -0.553 0.000 1.057 110 V HN 0.356 nan 8.190 nan 0.000 0.436 111 V N 1.683 121.469 119.914 -0.214 0.000 2.531 111 V HA 0.887 5.007 4.120 0.000 0.000 0.301 111 V C 0.361 176.363 176.094 -0.154 0.000 1.034 111 V CA 0.082 62.290 62.300 -0.153 0.000 0.865 111 V CB 1.472 33.227 31.823 -0.113 0.000 0.995 111 V HN 1.469 nan 8.190 nan 0.000 0.424 112 A N 5.934 128.692 122.820 -0.105 0.000 2.330 112 A HA 0.929 5.249 4.320 0.000 0.000 0.327 112 A C -0.252 177.335 177.584 0.006 0.000 1.155 112 A CA -0.703 51.301 52.037 -0.055 0.000 0.803 112 A CB 1.072 20.065 19.000 -0.012 0.000 1.208 112 A HN 0.827 nan 8.150 nan 0.000 0.477 113 R N 0.779 121.316 120.500 0.063 0.000 2.795 113 R HA 0.627 4.968 4.340 0.000 0.000 0.275 113 R C -1.340 175.085 176.300 0.209 0.000 0.981 113 R CA -0.708 55.468 56.100 0.126 0.000 0.917 113 R CB 2.316 32.713 30.300 0.162 0.000 1.202 113 R HN 0.919 nan 8.270 nan 0.000 0.469 114 E N 0.627 120.960 120.200 0.221 0.000 2.390 114 E HA 0.310 4.660 4.350 0.000 0.000 0.277 114 E C -1.844 174.795 176.600 0.066 0.000 0.939 114 E CA -0.893 55.558 56.400 0.085 0.000 0.769 114 E CB 1.506 31.219 29.700 0.021 0.000 1.251 114 E HN 0.539 nan 8.360 nan 0.000 0.450 115 Y N 1.251 121.222 120.300 -0.549 0.000 2.361 115 Y HA 0.514 5.065 4.550 0.000 0.000 0.337 115 Y C -1.296 174.275 175.900 -0.548 0.000 0.965 115 Y CA -1.308 56.415 58.100 -0.628 0.000 1.091 115 Y CB 1.522 39.112 38.460 -1.451 0.000 1.182 115 Y HN 1.012 nan 8.280 nan 0.000 0.450 116 C N 7.932 126.788 119.300 -0.740 0.000 2.319 116 C HA 0.259 4.719 4.460 0.000 0.000 0.335 116 C C 1.409 176.037 174.990 -0.603 0.000 1.274 116 C CA -0.357 58.374 59.018 -0.479 0.000 1.806 116 C CB -0.244 27.455 27.740 -0.069 0.000 2.329 116 C HN 1.057 nan 8.230 nan 0.000 0.524 117 N N 4.773 123.282 118.700 -0.318 0.000 2.272 117 N HA -0.166 4.574 4.740 0.000 0.000 0.185 117 N C 1.101 176.528 175.510 -0.138 0.000 1.014 117 N CA 1.724 54.695 53.050 -0.131 0.000 0.870 117 N CB -0.041 38.380 38.487 -0.110 0.000 0.975 117 N HN 0.710 nan 8.380 nan 0.000 0.433 118 I N 0.504 120.951 120.570 -0.205 0.000 2.729 118 I HA -0.019 4.151 4.170 0.000 0.000 0.256 118 I C 1.014 176.846 176.117 -0.475 0.000 1.115 118 I CA 0.774 61.832 61.300 -0.404 0.000 1.446 118 I CB -1.134 36.395 38.000 -0.786 0.000 1.176 118 I HN 0.130 nan 8.210 nan 0.000 0.446 119 H N 0.669 119.711 119.070 -0.047 0.000 2.529 119 H HA 0.439 4.995 4.556 -0.000 0.000 0.277 119 H C 1.221 176.550 175.328 0.002 0.000 1.004 119 H CA 0.468 56.492 56.048 -0.040 0.000 1.167 119 H CB 0.109 29.762 29.762 -0.182 0.000 1.445 119 H HN 0.411 nan 8.280 nan 0.000 0.554 120 G N 0.386 109.035 108.800 -0.252 0.000 2.593 120 G HA2 -0.306 3.655 3.960 0.000 0.000 0.237 120 G HA3 -0.306 3.655 3.960 0.000 0.000 0.237 120 G C -0.700 174.008 174.900 -0.319 0.000 1.312 120 G CA -0.441 44.405 45.100 -0.422 0.000 0.896 120 G HN 0.574 nan 8.290 nan 0.000 0.574 121 H N -0.586 118.374 119.070 -0.183 0.000 2.580 121 H HA 0.512 5.068 4.556 0.000 0.000 0.322 121 H C -0.691 174.426 175.328 -0.352 0.000 1.082 121 H CA -0.541 55.485 56.048 -0.037 0.000 1.383 121 H CB 0.574 30.378 29.762 0.071 0.000 1.450 121 H HN 0.470 nan 8.280 nan 0.000 0.505 122 W N 4.081 125.401 121.300 0.034 0.000 3.032 122 W HA 0.317 4.976 4.660 -0.001 0.000 0.335 122 W C -1.064 175.390 176.519 -0.109 0.000 1.154 122 W CA -0.780 56.529 57.345 -0.061 0.000 1.204 122 W CB 1.511 30.970 29.460 -0.001 0.000 1.416 122 W HN 0.528 nan 8.180 nan 0.000 0.521 123 K N 1.017 121.467 120.400 0.082 0.000 2.512 123 K HA 1.006 5.326 4.320 0.000 0.000 0.263 123 K C -1.274 175.355 176.600 0.049 0.000 0.966 123 K CA -1.070 55.226 56.287 0.015 0.000 0.851 123 K CB 2.376 34.812 32.500 -0.106 0.000 1.395 123 K HN 0.512 nan 8.250 nan 0.000 0.440 124 A N 0.636 123.467 122.820 0.018 0.000 2.594 124 A HA 0.691 5.011 4.320 0.000 0.000 0.291 124 A C -1.697 175.870 177.584 -0.029 0.000 1.105 124 A CA -0.599 51.445 52.037 0.011 0.000 0.694 124 A CB 1.960 20.977 19.000 0.028 0.000 1.291 124 A HN 0.883 nan 8.150 nan 0.000 0.410 125 E N 0.542 120.721 120.200 -0.035 0.000 2.392 125 E HA 0.383 4.733 4.350 0.000 0.000 0.279 125 E C -1.486 175.082 176.600 -0.053 0.000 0.964 125 E CA -0.679 55.682 56.400 -0.064 0.000 0.777 125 E CB 1.568 31.232 29.700 -0.061 0.000 1.249 125 E HN 0.832 nan 8.360 nan 0.000 0.449 126 N N 0.000 118.654 118.700 -0.077 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 126 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667